Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7428. 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 24-Mar-2019 ****************************************** %chk=H:\1styearlab\jz12018_clf5_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------- ClF5 optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 0.23952 F 0. 1.69 0.23952 F -1.69 0. 0.23952 F 0. 0. -1.41048 F 1.69 0. 0.23952 F 0. -1.69 0.23952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.69 estimate D2E/DX2 ! ! R2 R(1,3) 1.69 estimate D2E/DX2 ! ! R3 R(1,4) 1.65 estimate D2E/DX2 ! ! R4 R(1,5) 1.69 estimate D2E/DX2 ! ! R5 R(1,6) 1.69 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,6) 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(2,1,6,3,-1) 180.0 estimate D2E/DX2 ! ! A10 L(3,1,5,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(2,1,6,3,-2) 180.0 estimate D2E/DX2 ! ! A12 L(3,1,5,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,5,4) -90.0 estimate D2E/DX2 ! ! D3 D(3,1,6,4) 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 0.239516 2 9 0 0.000000 1.690000 0.239516 3 9 0 -1.690000 0.000000 0.239516 4 9 0 0.000000 0.000000 -1.410484 5 9 0 1.690000 0.000000 0.239516 6 9 0 0.000000 -1.690000 0.239516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.690000 0.000000 3 F 1.690000 2.390021 0.000000 4 F 1.650000 2.361906 2.361906 0.000000 5 F 1.690000 2.390021 3.380000 2.361906 0.000000 6 F 1.690000 3.380000 2.390021 2.361906 2.390021 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 0.239516 2 9 0 0.000000 1.690000 0.239516 3 9 0 -1.690000 0.000000 0.239516 4 9 0 0.000000 0.000000 -1.410484 5 9 0 1.690000 0.000000 0.239516 6 9 0 0.000000 -1.690000 0.239516 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3099529 3.3099529 2.3284488 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 410.3914554718 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= 2.72D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (A1) (B2) (E) (E) (B2) (B1) (E) (E) (B1) (A2) (A1) (E) (E) (B2) (B2) (A1) (E) (E) (A2) (E) (E) (B1) (A1) (E) (E) (E) (E) (A1) (B2) (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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.975266064 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0049 ********************************************************************** 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) (A1) (E) (E) (E) (E) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (B1) (E) (E) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (A1) (B2) (E) (E) (B2) (B1) (B1) (E) (E) (A2) (A1) (E) (E) (B2) (A1) (B2) (E) (E) (E) (E) (A2) (B1) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (A1) (B2) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.95905 -24.81437 -24.73849 -24.73849 -24.73849 Alpha occ. eigenvalues -- -24.73849 -9.82550 -7.58805 -7.58805 -7.58132 Alpha occ. eigenvalues -- -1.35984 -1.24467 -1.22421 -1.22421 -1.18709 Alpha occ. eigenvalues -- -0.92902 -0.66127 -0.65903 -0.65903 -0.51467 Alpha occ. eigenvalues -- -0.51467 -0.49492 -0.47926 -0.46490 -0.43595 Alpha occ. eigenvalues -- -0.43595 -0.43375 -0.43375 -0.43328 -0.40430 Alpha occ. eigenvalues -- -0.35091 Alpha virt. eigenvalues -- -0.17554 -0.07572 -0.07572 0.31222 0.40504 Alpha virt. eigenvalues -- 0.40504 0.41825 0.50139 0.52715 0.52715 Alpha virt. eigenvalues -- 0.76449 0.76752 1.03103 1.04072 1.09379 Alpha virt. eigenvalues -- 1.09476 1.09476 1.11562 1.12804 1.12804 Alpha virt. eigenvalues -- 1.17868 1.24912 1.24912 1.29863 1.36521 Alpha virt. eigenvalues -- 1.38434 1.38434 1.44104 1.46218 1.71886 Alpha virt. eigenvalues -- 1.71886 1.72241 1.73681 1.79617 1.80963 Alpha virt. eigenvalues -- 1.80963 1.82576 1.82705 1.84904 1.84904 Alpha virt. eigenvalues -- 1.86925 1.88019 1.88745 1.90896 1.90896 Alpha virt. eigenvalues -- 1.93172 1.93172 1.93691 1.94646 2.03540 Alpha virt. eigenvalues -- 2.08491 2.08491 2.32584 2.32584 2.56601 Alpha virt. eigenvalues -- 2.73030 2.80883 3.75631 3.77378 4.39948 Alpha virt. eigenvalues -- 4.53642 4.53642 5.98364 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (E)--O Eigenvalues -- -101.95905 -24.81437 -24.73849 -24.73849 -24.73849 1 1 Cl 1S 0.99602 0.00000 -0.00002 0.00000 0.00000 2 2S 0.01517 0.00006 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 0.00001 0.00000 0.00000 6 3S -0.02066 -0.00042 -0.00142 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 0.00025 9 3PZ 0.00003 -0.00025 -0.00005 0.00000 0.00000 10 4S 0.00031 -0.00108 -0.00008 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 -0.00166 13 4PZ 0.00044 0.00048 -0.00030 0.00000 0.00000 14 5XX 0.00761 0.00021 0.00087 -0.00048 0.00000 15 5YY 0.00761 0.00021 0.00087 0.00048 0.00000 16 5ZZ 0.00762 0.00071 0.00035 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 -0.00001 20 2 F 1S -0.00002 -0.00001 0.49655 0.49650 0.70207 21 2S -0.00008 0.00001 0.01009 0.00976 0.01331 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.00003 -0.00001 -0.00029 -0.00022 -0.00027 24 2PZ 0.00001 -0.00004 -0.00002 -0.00002 -0.00002 25 3S 0.00049 0.00013 0.00670 0.00754 0.01249 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY -0.00018 -0.00003 0.00020 0.00001 -0.00037 28 3PZ -0.00007 0.00010 0.00004 0.00000 0.00001 29 4XX -0.00006 0.00004 -0.00385 -0.00397 -0.00607 30 4YY -0.00014 0.00000 -0.00393 -0.00412 -0.00606 31 4ZZ -0.00006 -0.00006 -0.00376 -0.00407 -0.00607 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 0.00002 -0.00008 -0.00001 0.00000 0.00000 35 3 F 1S -0.00002 -0.00001 0.49655 -0.49650 0.00000 36 2S -0.00008 0.00001 0.01009 -0.00976 0.00000 37 2PX 0.00003 0.00001 0.00029 -0.00022 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00003 39 2PZ 0.00001 -0.00004 -0.00002 0.00002 0.00000 40 3S 0.00049 0.00013 0.00670 -0.00754 0.00000 41 3PX 0.00018 0.00003 -0.00020 0.00001 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ -0.00007 0.00010 0.00004 0.00000 0.00000 44 4XX -0.00014 0.00000 -0.00393 0.00412 0.00000 45 4YY -0.00006 0.00004 -0.00385 0.00397 0.00000 46 4ZZ -0.00006 -0.00006 -0.00376 0.00407 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.00007 48 4XZ -0.00002 0.00008 0.00001 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S -0.00006 0.99299 0.00008 0.00000 0.00000 51 2S -0.00027 0.01945 0.00042 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 0.00003 54 2PZ 0.00000 0.00056 0.00006 0.00000 0.00000 55 3S 0.00118 0.01555 -0.00118 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 0.00000 58 3PZ 0.00030 0.00002 -0.00025 0.00000 0.00000 59 4XX -0.00020 -0.00811 0.00027 0.00010 0.00000 60 4YY -0.00020 -0.00811 0.00027 -0.00010 0.00000 61 4ZZ -0.00029 -0.00827 0.00024 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 -0.00008 65 5 F 1S -0.00002 -0.00001 0.49655 -0.49650 0.00000 66 2S -0.00008 0.00001 0.01009 -0.00976 0.00000 67 2PX -0.00003 -0.00001 -0.00029 0.00022 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00003 69 2PZ 0.00001 -0.00004 -0.00002 0.00002 0.00000 70 3S 0.00049 0.00013 0.00670 -0.00754 0.00000 71 3PX -0.00018 -0.00003 0.00020 -0.00001 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ -0.00007 0.00010 0.00004 0.00000 0.00000 74 4XX -0.00014 0.00000 -0.00393 0.00412 0.00000 75 4YY -0.00006 0.00004 -0.00385 0.00397 0.00000 76 4ZZ -0.00006 -0.00006 -0.00376 0.00407 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00007 78 4XZ 0.00002 -0.00008 -0.00001 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 F 1S -0.00002 -0.00001 0.49655 0.49650 -0.70207 81 2S -0.00008 0.00001 0.01009 0.00976 -0.01331 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00003 0.00001 0.00029 0.00022 -0.00027 84 2PZ 0.00001 -0.00004 -0.00002 -0.00002 0.00002 85 3S 0.00049 0.00013 0.00670 0.00754 -0.01249 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00018 0.00003 -0.00020 -0.00001 -0.00037 88 3PZ -0.00007 0.00010 0.00004 0.00000 -0.00001 89 4XX -0.00006 0.00004 -0.00385 -0.00397 0.00607 90 4YY -0.00014 0.00000 -0.00393 -0.00412 0.00606 91 4ZZ -0.00006 -0.00006 -0.00376 -0.00407 0.00607 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 -0.00002 0.00008 0.00001 0.00000 0.00000 6 7 8 9 10 (E)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -24.73849 -9.82550 -7.58805 -7.58805 -7.58132 1 1 Cl 1S 0.00000 -0.28489 0.00000 0.00000 -0.00538 2 2S 0.00000 1.02356 0.00000 0.00000 0.02029 3 2PX 0.00012 0.00000 0.99110 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99110 0.00000 5 2PZ 0.00000 -0.01827 0.00000 0.00000 0.99122 6 3S 0.00000 0.06600 0.00000 0.00000 0.00036 7 3PX -0.00025 0.00000 0.02880 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02880 0.00000 9 3PZ 0.00000 -0.00212 0.00000 0.00000 0.02769 10 4S 0.00000 -0.01335 0.00000 0.00000 -0.00709 11 4PX 0.00166 0.00000 -0.00477 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00477 0.00000 13 4PZ 0.00000 0.00193 0.00000 0.00000 -0.00352 14 5XX 0.00000 -0.01290 0.00000 0.00000 0.00187 15 5YY 0.00000 -0.01290 0.00000 0.00000 0.00187 16 5ZZ 0.00000 -0.01358 0.00000 0.00000 -0.00258 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00001 0.00000 -0.00128 0.00000 0.00000 19 5YZ 0.00000 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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 0.00059 92 4XY 0.00000 0.00144 93 4XZ 0.00000 0.00000 0.00004 94 4YZ 0.00000 0.00000 0.00000 0.00145 Gross orbital populations: 1 1 1 Cl 1S 1.99874 2 2S 1.99119 3 2PX 1.98828 4 2PY 1.98828 5 2PZ 1.98983 6 3S 1.73434 7 3PX 0.87401 8 3PY 0.87401 9 3PZ 1.01128 10 4S 0.17903 11 4PX 0.07870 12 4PY 0.07870 13 4PZ 0.23334 14 5XX 0.05838 15 5YY 0.05838 16 5ZZ 0.05943 17 5XY 0.04742 18 5XZ 0.03880 19 5YZ 0.03880 20 2 F 1S 1.99333 21 2S 0.95718 22 2PX 1.18738 23 2PY 0.89845 24 2PZ 1.17082 25 3S 1.00828 26 3PX 0.75237 27 3PY 0.58674 28 3PZ 0.75156 29 4XX 0.00301 30 4YY 0.03535 31 4ZZ 0.00354 32 4XY 0.00353 33 4XZ 0.00012 34 4YZ 0.00344 35 3 F 1S 1.99333 36 2S 0.95718 37 2PX 0.89845 38 2PY 1.18738 39 2PZ 1.17082 40 3S 1.00828 41 3PX 0.58674 42 3PY 0.75237 43 3PZ 0.75156 44 4XX 0.03535 45 4YY 0.00301 46 4ZZ 0.00354 47 4XY 0.00353 48 4XZ 0.00344 49 4YZ 0.00012 50 4 F 1S 1.99342 51 2S 0.97044 52 2PX 1.21524 53 2PY 1.21524 54 2PZ 0.80656 55 3S 1.00471 56 3PX 0.73625 57 3PY 0.73625 58 3PZ 0.52579 59 4XX 0.00310 60 4YY 0.00310 61 4ZZ 0.03956 62 4XY 0.00020 63 4XZ 0.00438 64 4YZ 0.00438 65 5 F 1S 1.99333 66 2S 0.95718 67 2PX 0.89845 68 2PY 1.18738 69 2PZ 1.17082 70 3S 1.00828 71 3PX 0.58674 72 3PY 0.75237 73 3PZ 0.75156 74 4XX 0.03535 75 4YY 0.00301 76 4ZZ 0.00354 77 4XY 0.00353 78 4XZ 0.00344 79 4YZ 0.00012 80 6 F 1S 1.99333 81 2S 0.95718 82 2PX 1.18738 83 2PY 0.89845 84 2PZ 1.17082 85 3S 1.00828 86 3PX 0.75237 87 3PY 0.58674 88 3PZ 0.75156 89 4XX 0.00301 90 4YY 0.03535 91 4ZZ 0.00354 92 4XY 0.00353 93 4XZ 0.00012 94 4YZ 0.00344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 15.038038 0.044460 0.044460 0.105045 0.044460 0.044460 2 F 0.044460 9.343092 -0.007828 -0.018046 -0.007828 0.001261 3 F 0.044460 -0.007828 9.343092 -0.018046 0.001261 -0.007828 4 F 0.105045 -0.018046 -0.018046 9.225774 -0.018046 -0.018046 5 F 0.044460 -0.007828 0.001261 -0.018046 9.343092 -0.007828 6 F 0.044460 0.001261 -0.007828 -0.018046 -0.007828 9.343092 Mulliken charges: 1 1 Cl 1.679078 2 F -0.355111 3 F -0.355111 4 F -0.258634 5 F -0.355111 6 F -0.355111 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.679078 2 F -0.355111 3 F -0.355111 4 F -0.258634 5 F -0.355111 6 F -0.355111 Electronic spatial extent (au): = 525.5559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1776 Tot= 0.1776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0466 YY= -39.0466 ZZ= -34.3275 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5730 YY= -1.5730 ZZ= 3.1460 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1649 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4618 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4618 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.8579 YYYY= -190.8579 ZZZZ= -83.2742 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.8345 XXZZ= -45.5002 YYZZ= -45.5002 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.103914554718D+02 E-N=-3.100919319284D+03 KE= 9.543131521090D+02 Symmetry A1 KE= 6.446800429026D+02 Symmetry A2 KE= 1.272133378895D+01 Symmetry B1 KE= 1.484558877087D+02 Symmetry B2 KE= 1.484558877087D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.959050 136.913415 2 (A1)--O -24.814372 37.083975 3 (A1)--O -24.738495 37.086640 4 (B2)--O -24.738494 37.084265 5 (E)--O -24.738491 37.080730 6 (E)--O -24.738491 37.080730 7 (A1)--O -9.825497 21.594398 8 (E)--O -7.588047 20.555671 9 (E)--O -7.588047 20.555671 10 (A1)--O -7.581317 20.566356 11 (A1)--O -1.359841 3.244111 12 (A1)--O -1.244666 3.845093 13 (E)--O -1.224214 3.711077 14 (E)--O -1.224214 3.711077 15 (B2)--O -1.187091 4.017208 16 (A1)--O -0.929022 4.324422 17 (A1)--O -0.661272 2.992261 18 (E)--O -0.659034 3.094493 19 (E)--O -0.659034 3.094493 20 (E)--O -0.514673 3.094007 21 (E)--O -0.514673 3.094007 22 (B1)--O -0.494921 2.815425 23 (B2)--O -0.479258 3.237162 24 (A1)--O -0.464898 3.136515 25 (E)--O -0.435952 3.342506 26 (E)--O -0.435952 3.342506 27 (E)--O -0.433751 3.349460 28 (E)--O -0.433751 3.349460 29 (B2)--O -0.433280 3.310041 30 (A2)--O -0.404295 3.545242 31 (A1)--O -0.350914 3.904159 32 (A1)--V -0.175541 4.527032 33 (E)--V -0.075722 4.775951 34 (E)--V -0.075722 4.775951 35 (A1)--V 0.312215 2.350147 36 (E)--V 0.405036 2.143004 37 (E)--V 0.405036 2.143004 38 (A1)--V 0.418253 2.193566 39 (B1)--V 0.501392 3.067892 40 (E)--V 0.527147 3.047344 41 (E)--V 0.527147 3.047344 42 (A1)--V 0.764494 3.249383 43 (B2)--V 0.767525 3.504995 44 (B2)--V 1.031027 3.210252 45 (A1)--V 1.040715 3.503430 46 (B1)--V 1.093791 4.192189 47 (E)--V 1.094765 4.169592 48 (E)--V 1.094765 4.169592 49 (A1)--V 1.115624 4.200705 50 (E)--V 1.128043 4.090315 51 (E)--V 1.128043 4.090315 52 (B2)--V 1.178680 4.554674 53 (E)--V 1.249118 4.435411 54 (E)--V 1.249118 4.435411 55 (A1)--V 1.298635 4.136732 56 (A2)--V 1.365209 4.480752 57 (E)--V 1.384336 4.213261 58 (E)--V 1.384336 4.213261 59 (A1)--V 1.441038 3.466419 60 (B2)--V 1.462180 3.426630 61 (E)--V 1.718858 2.789308 62 (E)--V 1.718858 2.789308 63 (B2)--V 1.722414 2.856492 64 (B1)--V 1.736806 2.770406 65 (B1)--V 1.796172 2.814643 66 (E)--V 1.809628 2.821759 67 (E)--V 1.809628 2.821759 68 (A2)--V 1.825759 2.827311 69 (A1)--V 1.827053 2.944179 70 (E)--V 1.849043 3.570315 71 (E)--V 1.849043 3.570315 72 (B2)--V 1.869253 3.204193 73 (A1)--V 1.880188 3.464752 74 (B2)--V 1.887454 2.957735 75 (E)--V 1.908958 3.133481 76 (E)--V 1.908958 3.133481 77 (E)--V 1.931723 3.220496 78 (E)--V 1.931723 3.220496 79 (A2)--V 1.936906 3.320683 80 (B1)--V 1.946460 3.233094 81 (A1)--V 2.035400 4.855496 82 (E)--V 2.084908 3.844858 83 (E)--V 2.084908 3.844858 84 (E)--V 2.325843 5.341253 85 (E)--V 2.325843 5.341253 86 (A1)--V 2.566011 5.405888 87 (B2)--V 2.730297 5.194154 88 (A1)--V 2.808833 6.719140 89 (A1)--V 3.756309 10.790198 90 (B2)--V 3.773779 10.850593 91 (A1)--V 4.399478 13.826180 92 (E)--V 4.536423 13.015844 93 (E)--V 4.536423 13.015844 94 (A1)--V 5.983638 15.869797 Total kinetic energy from orbitals= 9.543131521090D+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: ClF5 optimisation 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 -101.13184 2 Cl 1 S Cor( 2S) 1.99995 -10.56565 3 Cl 1 S Val( 3S) 1.83640 -0.98852 4 Cl 1 S Ryd( 4S) 0.01269 1.01109 5 Cl 1 S Ryd( 5S) 0.00001 4.15224 6 Cl 1 px Cor( 2p) 1.99998 -7.58377 7 Cl 1 px Val( 3p) 0.90404 -0.42301 8 Cl 1 px Ryd( 4p) 0.00873 0.51879 9 Cl 1 py Cor( 2p) 1.99998 -7.58377 10 Cl 1 py Val( 3p) 0.90404 -0.42301 11 Cl 1 py Ryd( 4p) 0.00873 0.51879 12 Cl 1 pz Cor( 2p) 1.99998 -7.57854 13 Cl 1 pz Val( 3p) 1.17918 -0.46442 14 Cl 1 pz Ryd( 4p) 0.01371 0.40595 15 Cl 1 dxy Ryd( 3d) 0.01910 0.64454 16 Cl 1 dxz Ryd( 3d) 0.01549 0.64237 17 Cl 1 dyz Ryd( 3d) 0.01549 0.64237 18 Cl 1 dx2y2 Ryd( 3d) 0.03605 0.84323 19 Cl 1 dz2 Ryd( 3d) 0.03370 0.81752 20 F 2 S Cor( 1S) 1.99998 -24.56224 21 F 2 S Val( 2S) 1.95372 -1.30972 22 F 2 S Ryd( 3S) 0.00074 1.36962 23 F 2 S Ryd( 4S) 0.00022 3.50627 24 F 2 px Val( 2p) 1.96096 -0.43684 25 F 2 px Ryd( 3p) 0.00047 1.32486 26 F 2 py Val( 2p) 1.55779 -0.44299 27 F 2 py Ryd( 3p) 0.00040 2.46632 28 F 2 pz Val( 2p) 1.94234 -0.43760 29 F 2 pz Ryd( 3p) 0.00021 1.32414 30 F 2 dxy Ryd( 3d) 0.00167 1.86710 31 F 2 dxz Ryd( 3d) 0.00003 1.80362 32 F 2 dyz Ryd( 3d) 0.00163 1.86588 33 F 2 dx2y2 Ryd( 3d) 0.00173 2.09491 34 F 2 dz2 Ryd( 3d) 0.00059 1.92085 35 F 3 S Cor( 1S) 1.99998 -24.56224 36 F 3 S Val( 2S) 1.95372 -1.30972 37 F 3 S Ryd( 3S) 0.00074 1.36962 38 F 3 S Ryd( 4S) 0.00022 3.50627 39 F 3 px Val( 2p) 1.55779 -0.44299 40 F 3 px Ryd( 3p) 0.00040 2.46632 41 F 3 py Val( 2p) 1.96096 -0.43684 42 F 3 py Ryd( 3p) 0.00047 1.32486 43 F 3 pz Val( 2p) 1.94234 -0.43760 44 F 3 pz Ryd( 3p) 0.00021 1.32414 45 F 3 dxy Ryd( 3d) 0.00167 1.86710 46 F 3 dxz Ryd( 3d) 0.00163 1.86588 47 F 3 dyz Ryd( 3d) 0.00003 1.80362 48 F 3 dx2y2 Ryd( 3d) 0.00173 2.09491 49 F 3 dz2 Ryd( 3d) 0.00059 1.92085 50 F 4 S Cor( 1S) 1.99998 -24.63804 51 F 4 S Val( 2S) 1.95432 -1.37171 52 F 4 S Ryd( 3S) 0.00393 1.24028 53 F 4 S Ryd( 4S) 0.00013 3.46529 54 F 4 px Val( 2p) 1.96606 -0.49844 55 F 4 px Ryd( 3p) 0.00062 1.29547 56 F 4 py Val( 2p) 1.96606 -0.49844 57 F 4 py Ryd( 3p) 0.00062 1.29547 58 F 4 pz Val( 2p) 1.42391 -0.50168 59 F 4 pz Ryd( 3p) 0.00028 2.95691 60 F 4 dxy Ryd( 3d) 0.00006 1.75446 61 F 4 dxz Ryd( 3d) 0.00205 1.82948 62 F 4 dyz Ryd( 3d) 0.00205 1.82948 63 F 4 dx2y2 Ryd( 3d) 0.00009 1.79656 64 F 4 dz2 Ryd( 3d) 0.00272 2.17247 65 F 5 S Cor( 1S) 1.99998 -24.56224 66 F 5 S Val( 2S) 1.95372 -1.30972 67 F 5 S Ryd( 3S) 0.00074 1.36962 68 F 5 S Ryd( 4S) 0.00022 3.50627 69 F 5 px Val( 2p) 1.55779 -0.44299 70 F 5 px Ryd( 3p) 0.00040 2.46632 71 F 5 py Val( 2p) 1.96096 -0.43684 72 F 5 py Ryd( 3p) 0.00047 1.32486 73 F 5 pz Val( 2p) 1.94234 -0.43760 74 F 5 pz Ryd( 3p) 0.00021 1.32414 75 F 5 dxy Ryd( 3d) 0.00167 1.86710 76 F 5 dxz Ryd( 3d) 0.00163 1.86588 77 F 5 dyz Ryd( 3d) 0.00003 1.80362 78 F 5 dx2y2 Ryd( 3d) 0.00173 2.09491 79 F 5 dz2 Ryd( 3d) 0.00059 1.92085 80 F 6 S Cor( 1S) 1.99998 -24.56224 81 F 6 S Val( 2S) 1.95372 -1.30972 82 F 6 S Ryd( 3S) 0.00074 1.36962 83 F 6 S Ryd( 4S) 0.00022 3.50627 84 F 6 px Val( 2p) 1.96096 -0.43684 85 F 6 px Ryd( 3p) 0.00047 1.32486 86 F 6 py Val( 2p) 1.55779 -0.44299 87 F 6 py Ryd( 3p) 0.00040 2.46632 88 F 6 pz Val( 2p) 1.94234 -0.43760 89 F 6 pz Ryd( 3p) 0.00021 1.32414 90 F 6 dxy Ryd( 3d) 0.00167 1.86710 91 F 6 dxz Ryd( 3d) 0.00003 1.80362 92 F 6 dyz Ryd( 3d) 0.00163 1.86588 93 F 6 dx2y2 Ryd( 3d) 0.00173 2.09491 94 F 6 dz2 Ryd( 3d) 0.00059 1.92085 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 2.01276 9.99988 4.82365 0.16372 14.98724 F 2 -0.42247 1.99998 7.41480 0.00768 9.42247 F 3 -0.42247 1.99998 7.41480 0.00768 9.42247 F 4 -0.32288 1.99998 7.31035 0.01255 9.32288 F 5 -0.42247 1.99998 7.41480 0.00768 9.42247 F 6 -0.42247 1.99998 7.41480 0.00768 9.42247 ======================================================================= * Total * 0.00000 19.99980 41.79321 0.20699 62.00000 Natural Population -------------------------------------------------------- Core 19.99980 ( 99.9990% of 20) Valence 41.79321 ( 99.5076% of 42) Natural Minimal Basis 61.79301 ( 99.6661% of 62) Natural Rydberg Basis 0.20699 ( 0.3339% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.84)3p( 2.99)4S( 0.01)3d( 0.12)4p( 0.03) F 2 [core]2S( 1.95)2p( 5.46)3d( 0.01) F 3 [core]2S( 1.95)2p( 5.46)3d( 0.01) F 4 [core]2S( 1.95)2p( 5.36)3d( 0.01) F 5 [core]2S( 1.95)2p( 5.46)3d( 0.01) F 6 [core]2S( 1.95)2p( 5.46)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 60.77957 1.22043 10 5 0 16 5 5 0.12 2(2) 1.90 60.77957 1.22043 10 5 0 16 5 5 0.12 3(1) 1.80 60.77957 1.22043 10 5 0 16 0 5 0.12 4(2) 1.80 60.77957 1.22043 10 5 0 16 0 5 0.12 5(1) 1.70 60.77957 1.22043 10 5 0 16 0 5 0.12 6(2) 1.70 60.77957 1.22043 10 5 0 16 0 5 0.12 7(1) 1.60 60.77957 1.22043 10 5 0 16 0 5 0.12 8(2) 1.60 60.77957 1.22043 10 5 0 16 0 5 0.12 9(1) 1.50 59.61125 2.38875 10 1 0 20 0 3 0.65 10(2) 1.50 59.61125 2.38875 10 1 0 20 0 3 0.65 11(1) 1.90 60.77957 1.22043 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 40.77977 ( 97.095% of 42) ================== ============================ Total Lewis 60.77957 ( 98.032% of 62) ----------------------------------------------------- Valence non-Lewis 1.13206 ( 1.826% of 62) Rydberg non-Lewis 0.08837 ( 0.143% of 62) ================== ============================ Total non-Lewis 1.22043 ( 1.968% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.85030) BD ( 1)Cl 1 - F 2 ( 20.79%) 0.4559*Cl 1 s( 3.53%)p16.78( 59.32%)d10.51( 37.15%) 0.0000 0.0000 -0.1351 0.1307 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0280 0.0000 0.2625 0.1579 0.0000 0.0000 0.0259 0.5000 0.3476 ( 79.21%) 0.8900* F 2 s( 8.46%)p10.81( 91.39%)d 0.02( 0.15%) 0.0000 -0.2906 -0.0100 -0.0033 0.0000 0.0000 0.9488 0.0093 0.1170 0.0006 0.0000 0.0000 -0.0082 0.0326 0.0193 2. (1.85030) BD ( 1)Cl 1 - F 3 ( 20.79%) 0.4559*Cl 1 s( 3.53%)p16.78( 59.32%)d10.51( 37.15%) 0.0000 0.0000 0.1351 -0.1307 0.0015 0.0000 -0.7061 0.0280 0.0000 0.0000 0.0000 0.0000 -0.2625 -0.1579 0.0000 0.0259 0.0000 0.5000 -0.3476 ( 79.21%) 0.8900* F 3 s( 8.46%)p10.81( 91.39%)d 0.02( 0.15%) 0.0000 0.2906 0.0100 0.0033 0.9488 0.0093 0.0000 0.0000 -0.1170 -0.0006 0.0000 -0.0082 0.0000 0.0326 -0.0193 3. (1.81647) BD ( 1)Cl 1 - F 4 ( 27.30%) 0.5225*Cl 1 s( 9.84%)p 6.22( 61.25%)d 2.94( 28.91%) 0.0000 0.0000 0.3020 0.0848 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7443 0.2417 0.0000 0.0000 0.0000 0.0000 0.5377 ( 72.70%) 0.8527* F 4 s( 6.99%)p13.29( 92.82%)d 0.03( 0.19%) 0.0000 0.2642 -0.0066 0.0014 0.0000 0.0000 0.0000 0.0000 0.9634 0.0095 0.0000 0.0000 0.0000 0.0000 0.0437 4. (1.85030) BD ( 1)Cl 1 - F 5 ( 20.79%) 0.4559*Cl 1 s( 3.53%)p16.78( 59.32%)d10.51( 37.15%) 0.0000 0.0000 -0.1351 0.1307 -0.0015 0.0000 -0.7061 0.0280 0.0000 0.0000 0.0000 0.0000 0.2625 0.1579 0.0000 0.0259 0.0000 -0.5000 0.3476 ( 79.21%) 0.8900* F 5 s( 8.46%)p10.81( 91.39%)d 0.02( 0.15%) 0.0000 -0.2906 -0.0100 -0.0033 0.9488 0.0093 0.0000 0.0000 0.1170 0.0006 0.0000 -0.0082 0.0000 -0.0326 0.0193 5. (1.85030) BD ( 1)Cl 1 - F 6 ( 20.79%) 0.4559*Cl 1 s( 3.53%)p16.78( 59.32%)d10.51( 37.15%) 0.0000 0.0000 0.1351 -0.1307 0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0280 0.0000 -0.2625 -0.1579 0.0000 0.0000 0.0259 -0.5000 -0.3476 ( 79.21%) 0.8900* F 6 s( 8.46%)p10.81( 91.39%)d 0.02( 0.15%) 0.0000 0.2906 0.0100 0.0033 0.0000 0.0000 0.9488 0.0093 -0.1170 -0.0006 0.0000 0.0000 -0.0082 -0.0326 -0.0193 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. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) 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. (1.99998) 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. (1.99998) 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. (1.99800) LP ( 1)Cl 1 s( 83.50%)p 0.20( 16.42%)d 0.00( 0.08%) 0.0000 0.0000 0.9136 0.0184 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4039 0.0324 0.0000 0.0000 0.0000 0.0000 0.0285 17. (1.99752) LP ( 1) F 2 s( 86.30%)p 0.16( 13.70%)d 0.00( 0.00%) 0.0000 0.9289 -0.0027 -0.0010 0.0000 0.0000 0.3095 -0.0011 -0.2030 0.0008 0.0000 0.0000 0.0058 0.0005 0.0009 18. (1.96244) 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 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0272 -0.0007 0.0000 0.0000 0.0000 19. (1.94775) LP ( 3) F 2 s( 5.25%)p18.04( 94.68%)d 0.01( 0.07%) 0.0000 0.2291 -0.0001 -0.0002 0.0000 0.0000 -0.0498 0.0007 0.9718 -0.0021 0.0000 0.0000 -0.0262 -0.0024 -0.0021 20. (1.99752) LP ( 1) F 3 s( 86.30%)p 0.16( 13.70%)d 0.00( 0.00%) 0.0000 0.9289 -0.0027 -0.0010 -0.3095 0.0011 0.0000 0.0000 -0.2030 0.0008 0.0000 -0.0058 0.0000 -0.0005 0.0009 21. (1.96244) 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 -0.0040 0.0000 0.0000 0.0272 0.0000 -0.0007 0.0000 0.0000 22. (1.94775) LP ( 3) F 3 s( 5.25%)p18.04( 94.68%)d 0.01( 0.07%) 0.0000 0.2291 -0.0001 -0.0002 0.0498 -0.0007 0.0000 0.0000 0.9718 -0.0021 0.0000 0.0262 0.0000 0.0024 -0.0021 23. (1.99752) LP ( 1) F 4 s( 93.00%)p 0.08( 7.00%)d 0.00( 0.00%) 0.0000 0.9644 -0.0013 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.2646 0.0004 0.0000 0.0000 0.0000 0.0000 0.0015 24. (1.96786) 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 0.9995 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0301 0.0000 0.0000 0.0000 25. (1.96786) 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 0.9995 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0301 0.0000 0.0000 26. (1.99752) LP ( 1) F 5 s( 86.30%)p 0.16( 13.70%)d 0.00( 0.00%) 0.0000 0.9289 -0.0027 -0.0010 0.3095 -0.0011 0.0000 0.0000 -0.2030 0.0008 0.0000 0.0058 0.0000 -0.0005 0.0009 27. (1.96244) LP ( 2) F 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0040 0.0000 0.0000 -0.0272 0.0000 -0.0007 0.0000 0.0000 28. (1.94775) LP ( 3) F 5 s( 5.25%)p18.04( 94.68%)d 0.01( 0.07%) 0.0000 0.2291 -0.0001 -0.0002 -0.0498 0.0007 0.0000 0.0000 0.9718 -0.0021 0.0000 -0.0262 0.0000 0.0024 -0.0021 29. (1.99752) LP ( 1) F 6 s( 86.30%)p 0.16( 13.70%)d 0.00( 0.00%) 0.0000 0.9289 -0.0027 -0.0010 0.0000 0.0000 -0.3095 0.0011 -0.2030 0.0008 0.0000 0.0000 -0.0058 0.0005 0.0009 30. (1.96244) 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 0.9996 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0272 -0.0007 0.0000 0.0000 0.0000 31. (1.94775) LP ( 3) F 6 s( 5.25%)p18.04( 94.68%)d 0.01( 0.07%) 0.0000 0.2291 -0.0001 -0.0002 0.0000 0.0000 0.0498 -0.0007 0.9718 -0.0021 0.0000 0.0000 0.0262 -0.0024 -0.0021 32. (0.01910) 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. (0.01459) RY*( 2)Cl 1 s( 0.00%)p 1.00( 1.70%)d57.66( 98.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0413 0.1239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9914 0.0000 0.0000 0.0000 34. (0.01459) RY*( 3)Cl 1 s( 0.00%)p 1.00( 1.70%)d57.66( 98.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0413 0.1239 0.0000 0.0000 0.0000 0.0000 0.0000 0.9914 0.0000 0.0000 35. (0.00849) RY*( 4)Cl 1 s( 0.00%)p 1.00( 98.43%)d 0.02( 1.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0347 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1253 0.0000 0.0000 36. (0.00849) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.43%)d 0.02( 1.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0347 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1253 0.0000 0.0000 0.0000 37. (0.00752) RY*( 6)Cl 1 s( 38.19%)p 1.55( 59.10%)d 0.07( 2.71%) 0.0000 0.0000 0.0307 0.6171 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 -0.7673 0.0000 0.0000 0.0000 0.0000 0.1645 38. (0.00050) RY*( 7)Cl 1 s( 54.44%)p 0.47( 25.66%)d 0.37( 19.90%) 0.0000 0.0000 0.0125 0.7353 0.0597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0705 0.5017 0.0000 0.0000 0.0000 0.0000 -0.4460 39. (0.00001) RY*( 8)Cl 1 s( 99.89%)p 0.00( 0.04%)d 0.00( 0.07%) 40. (0.00063) RY*( 1) F 2 s( 81.49%)p 0.14( 11.14%)d 0.09( 7.37%) 0.0000 0.0037 0.8519 -0.2986 0.0000 0.0000 -0.0044 0.3102 -0.0030 0.1231 0.0000 0.0000 -0.1033 0.2347 0.0893 41. (0.00062) RY*( 2) F 2 s( 0.00%)p 1.00( 68.67%)d 0.46( 31.33%) 0.0000 0.0000 0.0000 0.0000 -0.0119 0.8286 0.0000 0.0000 0.0000 0.0000 -0.5592 -0.0250 0.0000 0.0000 0.0000 42. (0.00050) RY*( 3) F 2 s( 31.48%)p 1.28( 40.37%)d 0.89( 28.15%) 0.0000 0.0006 0.3329 0.4516 0.0000 0.0000 0.0000 -0.6351 0.0122 0.0124 0.0000 0.0000 0.3961 0.3447 0.0760 43. (0.00026) RY*( 4) F 2 s( 4.01%)p18.37( 73.67%)d 5.56( 22.32%) 0.0000 -0.0009 -0.0373 0.1968 0.0000 0.0000 0.0027 -0.1225 -0.0087 0.8495 0.0000 0.0000 -0.3913 0.0299 -0.2630 44. (0.00007) RY*( 5) F 2 s( 35.50%)p 0.02( 0.84%)d 1.79( 63.66%) 45. (0.00003) RY*( 6) F 2 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 46. (0.00004) RY*( 7) F 2 s( 17.64%)p 0.58( 10.28%)d 4.09( 72.08%) 47. (0.00003) RY*( 8) F 2 s( 0.00%)p 1.00( 31.36%)d 2.19( 68.64%) 48. (0.00000) RY*( 9) F 2 s( 18.70%)p 2.68( 50.04%)d 1.67( 31.26%) 49. (0.00001) RY*(10) F 2 s( 11.19%)p 1.24( 13.87%)d 6.70( 74.94%) 50. (0.00063) RY*( 1) F 3 s( 81.49%)p 0.14( 11.14%)d 0.09( 7.37%) 0.0000 0.0037 0.8519 -0.2986 0.0044 -0.3102 0.0000 0.0000 -0.0030 0.1231 0.0000 0.1033 0.0000 -0.2347 0.0893 51. (0.00062) RY*( 2) F 3 s( 0.00%)p 1.00( 68.67%)d 0.46( 31.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.8286 0.0000 0.0000 0.5592 0.0000 -0.0250 0.0000 0.0000 52. (0.00050) RY*( 3) F 3 s( 31.48%)p 1.28( 40.37%)d 0.89( 28.15%) 0.0000 0.0006 0.3329 0.4516 0.0000 0.6351 0.0000 0.0000 0.0122 0.0124 0.0000 -0.3961 0.0000 -0.3447 0.0760 53. (0.00026) RY*( 4) F 3 s( 4.01%)p18.37( 73.67%)d 5.56( 22.32%) 0.0000 -0.0009 -0.0373 0.1968 -0.0027 0.1225 0.0000 0.0000 -0.0087 0.8495 0.0000 0.3913 0.0000 -0.0299 -0.2630 54. (0.00007) RY*( 5) F 3 s( 35.50%)p 0.02( 0.84%)d 1.79( 63.66%) 55. (0.00004) RY*( 6) F 3 s( 17.64%)p 0.58( 10.28%)d 4.09( 72.08%) 56. (0.00003) RY*( 7) F 3 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 57. (0.00003) RY*( 8) F 3 s( 0.00%)p 1.00( 31.36%)d 2.19( 68.64%) 58. (0.00000) RY*( 9) F 3 s( 18.70%)p 2.68( 50.04%)d 1.67( 31.26%) 59. (0.00001) RY*(10) F 3 s( 11.19%)p 1.24( 13.87%)d 6.70( 74.94%) 60. (0.00411) RY*( 1) F 4 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.03%) 0.0000 0.0032 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 -0.0201 0.0000 0.0000 0.0000 0.0000 -0.0161 61. (0.00082) RY*( 2) F 4 s( 0.00%)p 1.00( 71.45%)d 0.40( 28.55%) 0.0000 0.0000 0.0000 0.0000 -0.0132 0.8452 0.0000 0.0000 0.0000 0.0000 0.0000 0.5343 0.0000 0.0000 0.0000 62. (0.00082) RY*( 3) F 4 s( 0.00%)p 1.00( 71.45%)d 0.40( 28.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0132 0.8452 0.0000 0.0000 0.0000 0.0000 0.5343 0.0000 0.0000 63. (0.00025) RY*( 4) F 4 s( 43.68%)p 1.10( 47.89%)d 0.19( 8.43%) 0.0000 -0.0056 0.0187 0.6606 0.0000 0.0000 0.0000 0.0000 -0.0193 0.6917 0.0000 0.0000 0.0000 0.0000 0.2904 64. (0.00009) RY*( 5) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 65. (0.00005) RY*( 6) F 4 s( 0.00%)p 1.00( 28.64%)d 2.49( 71.36%) 66. (0.00005) RY*( 7) F 4 s( 0.00%)p 1.00( 28.64%)d 2.49( 71.36%) 67. (0.00006) RY*( 8) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 68. (0.00003) RY*( 9) F 4 s( 52.29%)p 0.91( 47.71%)d 0.00( 0.00%) 69. (0.00002) RY*(10) F 4 s( 4.12%)p 1.10( 4.54%)d22.19( 91.35%) 70. (0.00063) RY*( 1) F 5 s( 81.49%)p 0.14( 11.14%)d 0.09( 7.37%) 0.0000 0.0037 0.8519 -0.2986 -0.0044 0.3102 0.0000 0.0000 -0.0030 0.1231 0.0000 -0.1033 0.0000 -0.2347 0.0893 71. (0.00062) RY*( 2) F 5 s( 0.00%)p 1.00( 68.67%)d 0.46( 31.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.8286 0.0000 0.0000 -0.5592 0.0000 -0.0250 0.0000 0.0000 72. (0.00050) RY*( 3) F 5 s( 31.48%)p 1.28( 40.37%)d 0.89( 28.15%) 0.0000 0.0006 0.3329 0.4516 0.0000 -0.6351 0.0000 0.0000 0.0122 0.0124 0.0000 0.3961 0.0000 -0.3447 0.0760 73. (0.00026) RY*( 4) F 5 s( 4.01%)p18.37( 73.67%)d 5.56( 22.32%) 0.0000 -0.0009 -0.0373 0.1968 0.0027 -0.1225 0.0000 0.0000 -0.0087 0.8495 0.0000 -0.3913 0.0000 -0.0299 -0.2630 74. (0.00007) RY*( 5) F 5 s( 35.50%)p 0.02( 0.84%)d 1.79( 63.66%) 75. (0.00004) RY*( 6) F 5 s( 17.64%)p 0.58( 10.28%)d 4.09( 72.08%) 76. (0.00003) RY*( 7) F 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 77. (0.00003) RY*( 8) F 5 s( 0.00%)p 1.00( 31.36%)d 2.19( 68.64%) 78. (0.00000) RY*( 9) F 5 s( 18.70%)p 2.68( 50.04%)d 1.67( 31.26%) 79. (0.00001) RY*(10) F 5 s( 11.19%)p 1.24( 13.87%)d 6.70( 74.94%) 80. (0.00063) RY*( 1) F 6 s( 81.49%)p 0.14( 11.14%)d 0.09( 7.37%) 0.0000 0.0037 0.8519 -0.2986 0.0000 0.0000 0.0044 -0.3102 -0.0030 0.1231 0.0000 0.0000 0.1033 0.2347 0.0893 81. (0.00062) RY*( 2) F 6 s( 0.00%)p 1.00( 68.67%)d 0.46( 31.33%) 0.0000 0.0000 0.0000 0.0000 -0.0119 0.8286 0.0000 0.0000 0.0000 0.0000 0.5592 -0.0250 0.0000 0.0000 0.0000 82. (0.00050) RY*( 3) F 6 s( 31.48%)p 1.28( 40.37%)d 0.89( 28.15%) 0.0000 0.0006 0.3329 0.4516 0.0000 0.0000 0.0000 0.6351 0.0122 0.0124 0.0000 0.0000 -0.3961 0.3447 0.0760 83. (0.00026) RY*( 4) F 6 s( 4.01%)p18.37( 73.67%)d 5.56( 22.32%) 0.0000 -0.0009 -0.0373 0.1968 0.0000 0.0000 -0.0027 0.1225 -0.0087 0.8495 0.0000 0.0000 0.3913 0.0299 -0.2630 84. (0.00007) RY*( 5) F 6 s( 35.50%)p 0.02( 0.84%)d 1.79( 63.66%) 85. (0.00003) RY*( 6) F 6 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 86. (0.00004) RY*( 7) F 6 s( 17.64%)p 0.58( 10.28%)d 4.09( 72.08%) 87. (0.00003) RY*( 8) F 6 s( 0.00%)p 1.00( 31.36%)d 2.19( 68.64%) 88. (0.00000) RY*( 9) F 6 s( 18.70%)p 2.68( 50.04%)d 1.67( 31.26%) 89. (0.00001) RY*(10) F 6 s( 11.19%)p 1.24( 13.87%)d 6.70( 74.94%) 90. (0.22557) BD*( 1)Cl 1 - F 2 ( 79.21%) 0.8900*Cl 1 s( 3.53%)p16.78( 59.32%)d10.51( 37.15%) 0.0000 0.0000 -0.1351 0.1307 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0280 0.0000 0.2625 0.1579 0.0000 0.0000 0.0259 0.5000 0.3476 ( 20.79%) -0.4559* F 2 s( 8.46%)p10.81( 91.39%)d 0.02( 0.15%) 0.0000 -0.2906 -0.0100 -0.0033 0.0000 0.0000 0.9488 0.0093 0.1170 0.0006 0.0000 0.0000 -0.0082 0.0326 0.0193 91. (0.22557) BD*( 1)Cl 1 - F 3 ( 79.21%) 0.8900*Cl 1 s( 3.53%)p16.78( 59.32%)d10.51( 37.15%) 0.0000 0.0000 0.1351 -0.1307 0.0015 0.0000 -0.7061 0.0280 0.0000 0.0000 0.0000 0.0000 -0.2625 -0.1579 0.0000 0.0259 0.0000 0.5000 -0.3476 ( 20.79%) -0.4559* F 3 s( 8.46%)p10.81( 91.39%)d 0.02( 0.15%) 0.0000 0.2906 0.0100 0.0033 0.9488 0.0093 0.0000 0.0000 -0.1170 -0.0006 0.0000 -0.0082 0.0000 0.0326 -0.0193 92. (0.22978) BD*( 1)Cl 1 - F 4 ( 72.70%) 0.8527*Cl 1 s( 9.84%)p 6.22( 61.25%)d 2.94( 28.91%) 0.0000 0.0000 0.3020 0.0848 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7443 0.2417 0.0000 0.0000 0.0000 0.0000 0.5377 ( 27.30%) -0.5225* F 4 s( 6.99%)p13.29( 92.82%)d 0.03( 0.19%) 0.0000 0.2642 -0.0066 0.0014 0.0000 0.0000 0.0000 0.0000 0.9634 0.0095 0.0000 0.0000 0.0000 0.0000 0.0437 93. (0.22557) BD*( 1)Cl 1 - F 5 ( 79.21%) 0.8900*Cl 1 s( 3.53%)p16.78( 59.32%)d10.51( 37.15%) 0.0000 0.0000 -0.1351 0.1307 -0.0015 0.0000 -0.7061 0.0280 0.0000 0.0000 0.0000 0.0000 0.2625 0.1579 0.0000 0.0259 0.0000 -0.5000 0.3476 ( 20.79%) -0.4559* F 5 s( 8.46%)p10.81( 91.39%)d 0.02( 0.15%) 0.0000 -0.2906 -0.0100 -0.0033 0.9488 0.0093 0.0000 0.0000 0.1170 0.0006 0.0000 -0.0082 0.0000 -0.0326 0.0193 94. (0.22557) BD*( 1)Cl 1 - F 6 ( 79.21%) 0.8900*Cl 1 s( 3.53%)p16.78( 59.32%)d10.51( 37.15%) 0.0000 0.0000 0.1351 -0.1307 0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0280 0.0000 -0.2625 -0.1579 0.0000 0.0000 0.0259 -0.5000 -0.3476 ( 20.79%) -0.4559* F 6 s( 8.46%)p10.81( 91.39%)d 0.02( 0.15%) 0.0000 0.2906 0.0100 0.0033 0.0000 0.0000 0.9488 0.0093 -0.1170 -0.0006 0.0000 0.0000 -0.0082 -0.0326 -0.0193 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 90.0 121.8 90.0 31.8 97.0 270.0 7.0 2. BD ( 1)Cl 1 - F 3 90.0 180.0 121.8 180.0 31.8 97.0 0.0 7.0 4. BD ( 1)Cl 1 - F 5 90.0 0.0 121.8 0.0 31.8 97.0 180.0 7.0 5. BD ( 1)Cl 1 - F 6 90.0 270.0 121.8 270.0 31.8 97.0 90.0 7.0 18. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 3) F 2 -- -- 2.9 270.0 -- -- -- -- 21. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 22. LP ( 3) F 3 -- -- 2.9 0.0 -- -- -- -- 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 90.0 -- -- -- -- 28. LP ( 3) F 5 -- -- 2.9 180.0 -- -- -- -- 30. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 3) F 6 -- -- 2.9 90.0 -- -- -- -- 90. BD*( 1)Cl 1 - F 2 90.0 90.0 121.8 90.0 31.8 97.0 270.0 7.0 91. BD*( 1)Cl 1 - F 3 90.0 180.0 121.8 180.0 31.8 97.0 0.0 7.0 93. BD*( 1)Cl 1 - F 5 90.0 0.0 121.8 0.0 31.8 97.0 180.0 7.0 94. BD*( 1)Cl 1 - F 6 90.0 270.0 121.8 270.0 31.8 97.0 90.0 7.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 60. RY*( 1) F 4 1.63 1.85 0.051 1. BD ( 1)Cl 1 - F 2 / 90. BD*( 1)Cl 1 - F 2 7.18 0.81 0.069 1. BD ( 1)Cl 1 - F 2 / 91. BD*( 1)Cl 1 - F 3 6.58 0.81 0.066 1. BD ( 1)Cl 1 - F 2 / 92. BD*( 1)Cl 1 - F 4 24.95 0.70 0.121 1. BD ( 1)Cl 1 - F 2 / 93. BD*( 1)Cl 1 - F 5 6.58 0.81 0.066 1. BD ( 1)Cl 1 - F 2 / 94. BD*( 1)Cl 1 - F 6 98.97 0.81 0.257 2. BD ( 1)Cl 1 - F 3 / 60. RY*( 1) F 4 1.63 1.85 0.051 2. BD ( 1)Cl 1 - F 3 / 90. BD*( 1)Cl 1 - F 2 6.58 0.81 0.066 2. BD ( 1)Cl 1 - F 3 / 91. BD*( 1)Cl 1 - F 3 7.18 0.81 0.069 2. BD ( 1)Cl 1 - F 3 / 92. BD*( 1)Cl 1 - F 4 24.95 0.70 0.121 2. BD ( 1)Cl 1 - F 3 / 93. BD*( 1)Cl 1 - F 5 98.97 0.81 0.257 2. BD ( 1)Cl 1 - F 3 / 94. BD*( 1)Cl 1 - F 6 6.58 0.81 0.066 3. BD ( 1)Cl 1 - F 4 / 37. RY*( 6)Cl 1 1.68 1.49 0.047 3. BD ( 1)Cl 1 - F 4 / 43. RY*( 4) F 2 0.61 2.31 0.035 3. BD ( 1)Cl 1 - F 4 / 53. RY*( 4) F 3 0.61 2.31 0.035 3. BD ( 1)Cl 1 - F 4 / 60. RY*( 1) F 4 5.10 1.95 0.093 3. BD ( 1)Cl 1 - F 4 / 63. RY*( 4) F 4 1.89 3.22 0.073 3. BD ( 1)Cl 1 - F 4 / 68. RY*( 9) F 4 1.66 4.86 0.084 3. BD ( 1)Cl 1 - F 4 / 73. RY*( 4) F 5 0.61 2.31 0.035 3. BD ( 1)Cl 1 - F 4 / 83. RY*( 4) F 6 0.61 2.31 0.035 3. BD ( 1)Cl 1 - F 4 / 90. BD*( 1)Cl 1 - F 2 40.74 0.91 0.174 3. BD ( 1)Cl 1 - F 4 / 91. BD*( 1)Cl 1 - F 3 40.74 0.91 0.174 3. BD ( 1)Cl 1 - F 4 / 92. BD*( 1)Cl 1 - F 4 5.76 0.81 0.062 3. BD ( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 5 40.74 0.91 0.174 3. BD ( 1)Cl 1 - F 4 / 94. BD*( 1)Cl 1 - F 6 40.74 0.91 0.174 4. BD ( 1)Cl 1 - F 5 / 60. RY*( 1) F 4 1.63 1.85 0.051 4. BD ( 1)Cl 1 - F 5 / 90. BD*( 1)Cl 1 - F 2 6.58 0.81 0.066 4. BD ( 1)Cl 1 - F 5 / 91. BD*( 1)Cl 1 - F 3 98.97 0.81 0.257 4. BD ( 1)Cl 1 - F 5 / 92. BD*( 1)Cl 1 - F 4 24.95 0.70 0.121 4. BD ( 1)Cl 1 - F 5 / 93. BD*( 1)Cl 1 - F 5 7.18 0.81 0.069 4. BD ( 1)Cl 1 - F 5 / 94. BD*( 1)Cl 1 - F 6 6.58 0.81 0.066 5. BD ( 1)Cl 1 - F 6 / 60. RY*( 1) F 4 1.63 1.85 0.051 5. BD ( 1)Cl 1 - F 6 / 90. BD*( 1)Cl 1 - F 2 98.97 0.81 0.257 5. BD ( 1)Cl 1 - F 6 / 91. BD*( 1)Cl 1 - F 3 6.58 0.81 0.066 5. BD ( 1)Cl 1 - F 6 / 92. BD*( 1)Cl 1 - F 4 24.95 0.70 0.121 5. BD ( 1)Cl 1 - F 6 / 93. BD*( 1)Cl 1 - F 5 6.58 0.81 0.066 5. BD ( 1)Cl 1 - F 6 / 94. BD*( 1)Cl 1 - F 6 7.18 0.81 0.069 7. CR ( 2)Cl 1 / 92. BD*( 1)Cl 1 - F 4 0.93 10.63 0.095 11. CR ( 1) F 2 / 35. RY*( 4)Cl 1 0.52 25.09 0.102 11. CR ( 1) F 2 / 94. BD*( 1)Cl 1 - F 6 2.26 24.73 0.224 12. CR ( 1) F 3 / 36. RY*( 5)Cl 1 0.52 25.09 0.102 12. CR ( 1) F 3 / 93. BD*( 1)Cl 1 - F 5 2.26 24.73 0.224 13. CR ( 1) F 4 / 90. BD*( 1)Cl 1 - F 2 0.63 24.80 0.118 13. CR ( 1) F 4 / 91. BD*( 1)Cl 1 - F 3 0.63 24.80 0.118 13. CR ( 1) F 4 / 93. BD*( 1)Cl 1 - F 5 0.63 24.80 0.118 13. CR ( 1) F 4 / 94. BD*( 1)Cl 1 - F 6 0.63 24.80 0.118 14. CR ( 1) F 5 / 36. RY*( 5)Cl 1 0.52 25.09 0.102 14. CR ( 1) F 5 / 91. BD*( 1)Cl 1 - F 3 2.26 24.73 0.224 15. CR ( 1) F 6 / 35. RY*( 4)Cl 1 0.52 25.09 0.102 15. CR ( 1) F 6 / 90. BD*( 1)Cl 1 - F 2 2.26 24.73 0.224 16. LP ( 1)Cl 1 / 92. BD*( 1)Cl 1 - F 4 5.03 0.97 0.066 17. LP ( 1) F 2 / 35. RY*( 4)Cl 1 2.67 1.71 0.060 17. LP ( 1) F 2 / 94. BD*( 1)Cl 1 - F 6 6.42 1.34 0.088 18. LP ( 2) F 2 / 32. RY*( 1)Cl 1 3.06 1.08 0.052 18. LP ( 2) F 2 / 36. RY*( 5)Cl 1 0.56 0.97 0.021 18. LP ( 2) F 2 / 91. BD*( 1)Cl 1 - F 3 2.65 0.60 0.038 18. LP ( 2) F 2 / 93. BD*( 1)Cl 1 - F 5 2.65 0.60 0.038 19. LP ( 3) F 2 / 34. RY*( 3)Cl 1 3.40 1.12 0.056 19. LP ( 3) F 2 / 92. BD*( 1)Cl 1 - F 4 1.97 0.55 0.031 19. LP ( 3) F 2 / 94. BD*( 1)Cl 1 - F 6 3.83 0.65 0.047 20. LP ( 1) F 3 / 36. RY*( 5)Cl 1 2.67 1.71 0.060 20. LP ( 1) F 3 / 93. BD*( 1)Cl 1 - F 5 6.42 1.34 0.088 21. LP ( 2) F 3 / 32. RY*( 1)Cl 1 3.06 1.08 0.052 21. LP ( 2) F 3 / 35. RY*( 4)Cl 1 0.56 0.97 0.021 21. LP ( 2) F 3 / 90. BD*( 1)Cl 1 - F 2 2.65 0.60 0.038 21. LP ( 2) F 3 / 94. BD*( 1)Cl 1 - F 6 2.65 0.60 0.038 22. LP ( 3) F 3 / 33. RY*( 2)Cl 1 3.40 1.12 0.056 22. LP ( 3) F 3 / 92. BD*( 1)Cl 1 - F 4 1.97 0.55 0.031 22. LP ( 3) F 3 / 93. BD*( 1)Cl 1 - F 5 3.83 0.65 0.047 23. LP ( 1) F 4 / 37. RY*( 6)Cl 1 2.84 2.04 0.068 23. LP ( 1) F 4 / 90. BD*( 1)Cl 1 - F 2 1.54 1.46 0.045 23. LP ( 1) F 4 / 91. BD*( 1)Cl 1 - F 3 1.54 1.46 0.045 23. LP ( 1) F 4 / 93. BD*( 1)Cl 1 - F 5 1.54 1.46 0.045 23. LP ( 1) F 4 / 94. BD*( 1)Cl 1 - F 6 1.54 1.46 0.045 24. LP ( 2) F 4 / 33. RY*( 2)Cl 1 2.56 1.13 0.048 24. LP ( 2) F 4 / 36. RY*( 5)Cl 1 0.55 1.03 0.021 24. LP ( 2) F 4 / 91. BD*( 1)Cl 1 - F 3 2.94 0.67 0.042 24. LP ( 2) F 4 / 93. BD*( 1)Cl 1 - F 5 2.94 0.67 0.042 25. LP ( 3) F 4 / 34. RY*( 3)Cl 1 2.56 1.13 0.048 25. LP ( 3) F 4 / 35. RY*( 4)Cl 1 0.55 1.03 0.021 25. LP ( 3) F 4 / 90. BD*( 1)Cl 1 - F 2 2.94 0.67 0.042 25. LP ( 3) F 4 / 94. BD*( 1)Cl 1 - F 6 2.94 0.67 0.042 26. LP ( 1) F 5 / 36. RY*( 5)Cl 1 2.67 1.71 0.060 26. LP ( 1) F 5 / 91. BD*( 1)Cl 1 - F 3 6.42 1.34 0.088 27. LP ( 2) F 5 / 32. RY*( 1)Cl 1 3.06 1.08 0.052 27. LP ( 2) F 5 / 35. RY*( 4)Cl 1 0.56 0.97 0.021 27. LP ( 2) F 5 / 90. BD*( 1)Cl 1 - F 2 2.65 0.60 0.038 27. LP ( 2) F 5 / 94. BD*( 1)Cl 1 - F 6 2.65 0.60 0.038 28. LP ( 3) F 5 / 33. RY*( 2)Cl 1 3.40 1.12 0.056 28. LP ( 3) F 5 / 91. BD*( 1)Cl 1 - F 3 3.83 0.65 0.047 28. LP ( 3) F 5 / 92. BD*( 1)Cl 1 - F 4 1.97 0.55 0.031 29. LP ( 1) F 6 / 35. RY*( 4)Cl 1 2.67 1.71 0.060 29. LP ( 1) F 6 / 90. BD*( 1)Cl 1 - F 2 6.42 1.34 0.088 30. LP ( 2) F 6 / 32. RY*( 1)Cl 1 3.06 1.08 0.052 30. LP ( 2) F 6 / 36. RY*( 5)Cl 1 0.56 0.97 0.021 30. LP ( 2) F 6 / 91. BD*( 1)Cl 1 - F 3 2.65 0.60 0.038 30. LP ( 2) F 6 / 93. BD*( 1)Cl 1 - F 5 2.65 0.60 0.038 31. LP ( 3) F 6 / 34. RY*( 3)Cl 1 3.40 1.12 0.056 31. LP ( 3) F 6 / 90. BD*( 1)Cl 1 - F 2 3.83 0.65 0.047 31. LP ( 3) F 6 / 92. BD*( 1)Cl 1 - F 4 1.97 0.55 0.031 90. BD*( 1)Cl 1 - F 2 / 37. RY*( 6)Cl 1 2.21 0.58 0.093 90. BD*( 1)Cl 1 - F 2 / 40. RY*( 1) F 2 0.51 1.23 0.066 90. BD*( 1)Cl 1 - F 2 / 60. RY*( 1) F 4 1.93 1.04 0.118 90. BD*( 1)Cl 1 - F 2 / 63. RY*( 4) F 4 0.63 2.31 0.101 91. BD*( 1)Cl 1 - F 3 / 37. RY*( 6)Cl 1 2.21 0.58 0.093 91. BD*( 1)Cl 1 - F 3 / 50. RY*( 1) F 3 0.51 1.23 0.066 91. BD*( 1)Cl 1 - F 3 / 60. RY*( 1) F 4 1.93 1.04 0.118 91. BD*( 1)Cl 1 - F 3 / 63. RY*( 4) F 4 0.63 2.31 0.101 92. BD*( 1)Cl 1 - F 4 / 38. RY*( 7)Cl 1 5.15 0.76 0.165 92. BD*( 1)Cl 1 - F 4 / 69. RY*( 10) F 4 0.93 1.98 0.113 92. BD*( 1)Cl 1 - F 4 / 90. BD*( 1)Cl 1 - F 2 85.00 0.10 0.176 92. BD*( 1)Cl 1 - F 4 / 91. BD*( 1)Cl 1 - F 3 85.00 0.10 0.176 92. BD*( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 5 85.00 0.10 0.176 92. BD*( 1)Cl 1 - F 4 / 94. BD*( 1)Cl 1 - F 6 85.00 0.10 0.176 93. BD*( 1)Cl 1 - F 5 / 37. RY*( 6)Cl 1 2.21 0.58 0.093 93. BD*( 1)Cl 1 - F 5 / 60. RY*( 1) F 4 1.93 1.04 0.118 93. BD*( 1)Cl 1 - F 5 / 63. RY*( 4) F 4 0.63 2.31 0.101 93. BD*( 1)Cl 1 - F 5 / 70. RY*( 1) F 5 0.51 1.23 0.066 94. BD*( 1)Cl 1 - F 6 / 37. RY*( 6)Cl 1 2.21 0.58 0.093 94. BD*( 1)Cl 1 - F 6 / 60. RY*( 1) F 4 1.93 1.04 0.118 94. BD*( 1)Cl 1 - F 6 / 63. RY*( 4) F 4 0.63 2.31 0.101 94. BD*( 1)Cl 1 - F 6 / 80. RY*( 1) F 6 0.51 1.23 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5Cl) 1. BD ( 1)Cl 1 - F 2 1.85030 -0.64304 94(g),92(g),90(g),91(g) 93(g),60(v) 2. BD ( 1)Cl 1 - F 3 1.85030 -0.64304 93(g),92(g),91(g),90(g) 94(g),60(v) 3. BD ( 1)Cl 1 - F 4 1.81647 -0.74382 90(g),91(g),93(g),94(g) 92(g),60(g),63(g),37(g) 68(g),43(v),53(v),73(v) 83(v) 4. BD ( 1)Cl 1 - F 5 1.85030 -0.64304 91(g),92(g),93(g),90(g) 94(g),60(v) 5. BD ( 1)Cl 1 - F 6 1.85030 -0.64304 90(g),92(g),94(g),91(g) 93(g),60(v) 6. CR ( 1)Cl 1 2.00000 -101.13184 7. CR ( 2)Cl 1 1.99995 -10.56557 92(g) 8. CR ( 3)Cl 1 1.99998 -7.58377 9. CR ( 4)Cl 1 1.99998 -7.58377 10. CR ( 5)Cl 1 1.99998 -7.57854 11. CR ( 1) F 2 1.99998 -24.56238 94(v),35(v) 12. CR ( 1) F 3 1.99998 -24.56238 93(v),36(v) 13. CR ( 1) F 4 1.99998 -24.63812 90(v),91(v),93(v),94(v) 14. CR ( 1) F 5 1.99998 -24.56238 91(v),36(v) 15. CR ( 1) F 6 1.99998 -24.56238 90(v),35(v) 16. LP ( 1)Cl 1 1.99800 -0.90925 92(g) 17. LP ( 1) F 2 1.99752 -1.17916 94(v),35(v) 18. LP ( 2) F 2 1.96244 -0.43800 32(v),91(v),93(v),36(v) 19. LP ( 3) F 2 1.94775 -0.48412 94(v),34(v),92(v) 20. LP ( 1) F 3 1.99752 -1.17916 93(v),36(v) 21. LP ( 2) F 3 1.96244 -0.43800 32(v),90(v),94(v),35(v) 22. LP ( 3) F 3 1.94775 -0.48412 93(v),33(v),92(v) 23. LP ( 1) F 4 1.99752 -1.29707 37(v),90(v),91(v),93(v) 94(v) 24. LP ( 2) F 4 1.96786 -0.49989 91(v),93(v),33(v),36(v) 25. LP ( 3) F 4 1.96786 -0.49989 90(v),94(v),34(v),35(v) 26. LP ( 1) F 5 1.99752 -1.17916 91(v),36(v) 27. LP ( 2) F 5 1.96244 -0.43800 32(v),90(v),94(v),35(v) 28. LP ( 3) F 5 1.94775 -0.48412 91(v),33(v),92(v) 29. LP ( 1) F 6 1.99752 -1.17916 90(v),35(v) 30. LP ( 2) F 6 1.96244 -0.43800 32(v),91(v),93(v),36(v) 31. LP ( 3) F 6 1.94775 -0.48412 90(v),34(v),92(v) 32. RY*( 1)Cl 1 0.01910 0.64454 33. RY*( 2)Cl 1 0.01459 0.63314 34. RY*( 3)Cl 1 0.01459 0.63314 35. RY*( 4)Cl 1 0.00849 0.52801 36. RY*( 5)Cl 1 0.00849 0.52801 37. RY*( 6)Cl 1 0.00752 0.74180 38. RY*( 7)Cl 1 0.00050 0.82299 39. RY*( 8)Cl 1 0.00001 4.16370 40. RY*( 1) F 2 0.00063 1.39599 41. RY*( 2) F 2 0.00062 1.59522 42. RY*( 3) F 2 0.00050 2.03502 43. RY*( 4) F 2 0.00026 1.56314 44. RY*( 5) F 2 0.00007 2.16740 45. RY*( 6) F 2 0.00003 1.80377 46. RY*( 7) F 2 0.00004 2.55180 47. RY*( 8) F 2 0.00003 1.59774 48. RY*( 9) F 2 0.00000 2.96185 49. RY*( 10) F 2 0.00001 1.87708 50. RY*( 1) F 3 0.00063 1.39599 51. RY*( 2) F 3 0.00062 1.59522 52. RY*( 3) F 3 0.00050 2.03502 53. RY*( 4) F 3 0.00026 1.56314 54. RY*( 5) F 3 0.00007 2.16740 55. RY*( 6) F 3 0.00004 2.55180 56. RY*( 7) F 3 0.00003 1.80377 57. RY*( 8) F 3 0.00003 1.59774 58. RY*( 9) F 3 0.00000 2.96185 59. RY*( 10) F 3 0.00001 1.87708 60. RY*( 1) F 4 0.00411 1.20430 61. RY*( 2) F 4 0.00082 1.56110 62. RY*( 3) F 4 0.00082 1.56110 63. RY*( 4) F 4 0.00025 2.47466 64. RY*( 5) F 4 0.00009 1.79656 65. RY*( 6) F 4 0.00005 1.56530 66. RY*( 7) F 4 0.00005 1.56530 67. RY*( 8) F 4 0.00006 1.75446 68. RY*( 9) F 4 0.00003 4.11642 69. RY*( 10) F 4 0.00002 2.04222 70. RY*( 1) F 5 0.00063 1.39599 71. RY*( 2) F 5 0.00062 1.59522 72. RY*( 3) F 5 0.00050 2.03502 73. RY*( 4) F 5 0.00026 1.56314 74. RY*( 5) F 5 0.00007 2.16740 75. RY*( 6) F 5 0.00004 2.55180 76. RY*( 7) F 5 0.00003 1.80377 77. RY*( 8) F 5 0.00003 1.59774 78. RY*( 9) F 5 0.00000 2.96185 79. RY*( 10) F 5 0.00001 1.87708 80. RY*( 1) F 6 0.00063 1.39599 81. RY*( 2) F 6 0.00062 1.59522 82. RY*( 3) F 6 0.00050 2.03502 83. RY*( 4) F 6 0.00026 1.56314 84. RY*( 5) F 6 0.00007 2.16740 85. RY*( 6) F 6 0.00003 1.80377 86. RY*( 7) F 6 0.00004 2.55180 87. RY*( 8) F 6 0.00003 1.59774 88. RY*( 9) F 6 0.00000 2.96185 89. RY*( 10) F 6 0.00001 1.87708 90. BD*( 1)Cl 1 - F 2 0.22557 0.16572 94(g),93(g),91(g),92(g) 37(g),60(v),63(v),40(g) 91. BD*( 1)Cl 1 - F 3 0.22557 0.16572 93(g),90(g),94(g),92(g) 37(g),60(v),63(v),50(g) 92. BD*( 1)Cl 1 - F 4 0.22978 0.06125 90(g),91(g),93(g),94(g) 38(g),69(g) 93. BD*( 1)Cl 1 - F 5 0.22557 0.16572 91(g),90(g),94(g),92(g) 37(g),60(v),63(v),70(g) 94. BD*( 1)Cl 1 - F 6 0.22557 0.16572 90(g),93(g),91(g),92(g) 37(g),60(v),63(v),80(g) ------------------------------- Total Lewis 60.77957 ( 98.0316%) Valence non-Lewis 1.13206 ( 1.8259%) Rydberg non-Lewis 0.08837 ( 0.1425%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.050417007 2 9 0.000000000 0.010978539 -0.015584642 3 9 -0.010978539 0.000000000 -0.015584642 4 9 0.000000000 0.000000000 0.011921560 5 9 0.010978539 0.000000000 -0.015584642 6 9 0.000000000 -0.010978539 -0.015584642 ------------------------------------------------------------------- Cartesian Forces: Max 0.050417007 RMS 0.015161420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029863015 RMS 0.012628728 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 --- 0.06627 0.07273 0.10083 0.12751 0.12751 Eigenvalues --- 0.18229 0.21720 0.37121 0.37121 0.37121 Eigenvalues --- 0.37121 0.42649 RFO step: Lambda=-2.83425210D-02 EMin= 6.62660432D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.07110208 RMS(Int)= 0.00740509 Iteration 2 RMS(Cart)= 0.00615811 RMS(Int)= 0.00466419 Iteration 3 RMS(Cart)= 0.00001602 RMS(Int)= 0.00466417 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00466417 ClnCor: largest displacement from symmetrization is 1.50D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19364 0.01098 0.00000 0.01748 0.02245 3.21609 R2 3.19364 0.01098 0.00000 0.01748 0.02245 3.21609 R3 3.11805 -0.01192 0.00000 -0.01668 -0.01670 3.10135 R4 3.19364 0.01098 0.00000 0.01748 0.02245 3.21609 R5 3.19364 0.01098 0.00000 0.01748 0.02245 3.21609 A1 1.57080 0.00000 0.00000 0.00000 -0.00735 1.56344 A2 1.57080 -0.00995 0.00000 -0.08281 -0.08586 1.48494 A3 1.57080 0.00000 0.00000 0.00000 -0.00735 1.56344 A4 1.57080 -0.01244 0.00000 -0.08368 -0.08586 1.48494 A5 1.57080 0.00000 0.00000 0.00000 -0.00735 1.56344 A6 1.57080 -0.01244 0.00000 -0.08368 -0.08586 1.48494 A7 1.57080 -0.01991 0.00000 -0.09273 -0.08586 1.48494 A8 1.57080 0.00000 0.00000 0.00000 -0.00735 1.56344 A9 3.14159 0.00000 0.00000 0.00000 -0.01471 3.12688 A10 3.14159 0.00000 0.00000 0.00000 -0.01471 3.12688 A11 3.14159 -0.02986 0.00000 -0.17554 -0.17109 2.97050 A12 3.14159 0.02489 0.00000 0.16737 0.17109 3.31268 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 -1.57080 0.00995 0.00000 0.08281 0.08555 -1.48525 D3 1.57080 -0.01244 0.00000 -0.08368 -0.08555 1.48525 D4 1.57080 -0.01244 0.00000 -0.08368 -0.08555 1.48525 Item Value Threshold Converged? Maximum Force 0.029863 0.000450 NO RMS Force 0.012629 0.000300 NO Maximum Displacement 0.195911 0.001800 NO RMS Displacement 0.071801 0.001200 NO Predicted change in Energy=-1.388334D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.334351 2 9 0 0.000000 1.695612 0.188406 3 9 0 -1.695612 0.000000 0.188406 4 9 0 0.000000 0.000000 -1.306812 5 9 0 1.695612 0.000000 0.188406 6 9 0 0.000000 -1.695612 0.188406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.701881 0.000000 3 F 1.701881 2.397957 0.000000 4 F 1.641163 2.260702 2.260702 0.000000 5 F 1.701881 2.397957 3.391223 2.260702 0.000000 6 F 1.701881 3.391223 2.397957 2.260702 2.397957 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 0.322976 2 9 0 0.000000 1.695612 0.177031 3 9 0 -1.695612 0.000000 0.177031 4 9 0 0.000000 0.000000 -1.318187 5 9 0 1.695612 0.000000 0.177031 6 9 0 0.000000 -1.695612 0.177031 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4081553 3.4081553 2.3130625 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 412.2461834277 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= 2.14D-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\jz12018_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) (A1) (E) (E) (E) (E) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (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) = -958.983429025 A.U. after 13 cycles NFock= 13 Conv=0.60D-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 -0.003358392 2 9 0.000000000 -0.001228321 0.002630374 3 9 0.001228321 0.000000000 0.002630374 4 9 0.000000000 0.000000000 -0.007163104 5 9 -0.001228321 0.000000000 0.002630374 6 9 0.000000000 0.001228321 0.002630374 ------------------------------------------------------------------- Cartesian Forces: Max 0.007163104 RMS 0.002313000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007163104 RMS 0.002500605 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= -8.16D-03 DEPred=-1.39D-02 R= 5.88D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0082D+00 Trust test= 5.88D-01 RLast= 3.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06889 0.09894 0.12426 0.12929 0.14724 Eigenvalues --- 0.20341 0.21744 0.36935 0.37121 0.37121 Eigenvalues --- 0.37121 0.44440 RFO step: Lambda=-5.35565223D-05 EMin= 6.88858953D-02 Quartic linear search produced a step of -0.12452. Iteration 1 RMS(Cart)= 0.00995632 RMS(Int)= 0.00052899 Iteration 2 RMS(Cart)= 0.00008423 RMS(Int)= 0.00052293 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052293 ClnCor: largest displacement from symmetrization is 1.29D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21609 -0.00145 -0.00280 0.00050 -0.00247 3.21362 R2 3.21609 -0.00145 -0.00280 0.00050 -0.00247 3.21362 R3 3.10135 0.00716 0.00208 0.01104 0.01312 3.11447 R4 3.21609 -0.00145 -0.00280 0.00050 -0.00247 3.21362 R5 3.21609 -0.00145 -0.00280 0.00050 -0.00247 3.21362 A1 1.56344 0.00018 0.00092 0.00058 0.00162 1.56506 A2 1.48494 0.00161 0.01069 -0.00098 0.01007 1.49500 A3 1.56344 0.00035 0.00092 -0.00014 0.00162 1.56506 A4 1.48494 0.00201 0.01069 -0.00096 0.01007 1.49500 A5 1.56344 0.00040 0.00092 0.00018 0.00162 1.56506 A6 1.48494 0.00202 0.01069 -0.00096 0.01007 1.49500 A7 1.48494 0.00321 0.01069 0.00014 0.01007 1.49500 A8 1.56344 0.00058 0.00092 -0.00109 0.00162 1.56506 A9 3.12688 0.00058 0.00183 0.00076 0.00324 3.13012 A10 3.12688 0.00053 0.00183 0.00044 0.00324 3.13012 A11 2.97050 0.00479 0.02130 -0.00092 0.01993 2.99044 A12 3.31268 -0.00400 -0.02130 0.00197 -0.01993 3.29275 D1 -1.57080 0.00013 0.00000 -0.00075 0.00000 -1.57080 D2 -1.48525 -0.00159 -0.01065 0.00098 -0.00997 -1.49522 D3 1.48525 0.00198 0.01065 -0.00098 0.00997 1.49522 D4 1.48525 0.00198 0.01065 -0.00087 0.00997 1.49522 Item Value Threshold Converged? Maximum Force 0.007163 0.000450 NO RMS Force 0.002501 0.000300 NO Maximum Displacement 0.032336 0.001800 NO RMS Displacement 0.010037 0.001200 NO Predicted change in Energy=-2.372967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.324182 2 9 0 0.000000 1.695692 0.195410 3 9 0 -1.695692 0.000000 0.195410 4 9 0 0.000000 0.000000 -1.323924 5 9 0 1.695692 0.000000 0.195410 6 9 0 0.000000 -1.695692 0.195410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.700574 0.000000 3 F 1.700574 2.398070 0.000000 4 F 1.648106 2.276784 2.276784 0.000000 5 F 1.700574 2.398070 3.391383 2.276784 0.000000 6 F 1.700574 3.391383 2.398070 2.276784 2.398070 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 0.314012 2 9 0 0.000000 1.695692 0.185240 3 9 0 -1.695692 0.000000 0.185240 4 9 0 0.000000 0.000000 -1.334094 5 9 0 1.695692 0.000000 0.185240 6 9 0 0.000000 -1.695692 0.185240 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3889984 3.3889984 2.3128439 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 411.6443221508 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\jz12018_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) = -958.983651400 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.001867729 2 9 0.000000000 -0.000656615 -0.000061099 3 9 0.000656615 0.000000000 -0.000061099 4 9 0.000000000 0.000000000 -0.001623332 5 9 -0.000656615 0.000000000 -0.000061099 6 9 0.000000000 0.000656615 -0.000061099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001867729 RMS 0.000660939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001623332 RMS 0.000461067 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.22D-04 DEPred=-2.37D-04 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2464D-01 Trust test= 9.37D-01 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06902 0.09988 0.12471 0.12930 0.16123 Eigenvalues --- 0.21628 0.23855 0.34034 0.37121 0.37121 Eigenvalues --- 0.37121 0.39289 RFO step: Lambda=-1.31918701D-05 EMin= 6.90229357D-02 Quartic linear search produced a step of 0.03248. Iteration 1 RMS(Cart)= 0.00119566 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000230 ClnCor: largest displacement from symmetrization is 7.63D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21362 -0.00065 -0.00008 -0.00193 -0.00202 3.21160 R2 3.21362 -0.00065 -0.00008 -0.00193 -0.00202 3.21160 R3 3.11447 0.00162 0.00043 0.00427 0.00469 3.11916 R4 3.21362 -0.00065 -0.00008 -0.00193 -0.00202 3.21160 R5 3.21362 -0.00065 -0.00008 -0.00193 -0.00202 3.21160 A1 1.56506 -0.00001 0.00005 -0.00017 -0.00008 1.56498 A2 1.49500 -0.00007 0.00033 -0.00088 -0.00056 1.49444 A3 1.56506 -0.00001 0.00005 -0.00013 -0.00008 1.56498 A4 1.49500 -0.00009 0.00033 -0.00088 -0.00056 1.49444 A5 1.56506 -0.00002 0.00005 -0.00015 -0.00008 1.56498 A6 1.49500 -0.00009 0.00033 -0.00088 -0.00056 1.49444 A7 1.49500 -0.00014 0.00033 -0.00090 -0.00056 1.49444 A8 1.56506 -0.00002 0.00005 -0.00008 -0.00008 1.56498 A9 3.13012 -0.00002 0.00011 -0.00032 -0.00017 3.12996 A10 3.13012 -0.00002 0.00011 -0.00030 -0.00017 3.12996 A11 2.99044 -0.00021 0.00065 -0.00176 -0.00110 2.98933 A12 3.29275 0.00018 -0.00065 0.00174 0.00110 3.29385 D1 -1.57080 -0.00001 0.00000 0.00004 0.00000 -1.57080 D2 -1.49522 0.00007 -0.00032 0.00087 0.00055 -1.49467 D3 1.49522 -0.00009 0.00032 -0.00087 -0.00055 1.49467 D4 1.49522 -0.00009 0.00032 -0.00087 -0.00055 1.49467 Item Value Threshold Converged? Maximum Force 0.001623 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.002826 0.001800 NO RMS Displacement 0.001200 0.001200 NO Predicted change in Energy=-6.817414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.325170 2 9 0 0.000000 1.694552 0.195535 3 9 0 -1.694552 0.000000 0.195535 4 9 0 0.000000 0.000000 -1.325419 5 9 0 1.694552 0.000000 0.195535 6 9 0 0.000000 -1.694552 0.195535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.699503 0.000000 3 F 1.699503 2.396458 0.000000 4 F 1.650590 2.277017 2.277017 0.000000 5 F 1.699503 2.396458 3.389104 2.277017 0.000000 6 F 1.699503 3.389104 2.396458 2.277017 2.396458 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 0.314874 2 9 0 0.000000 1.694552 0.185238 3 9 0 -1.694552 0.000000 0.185238 4 9 0 0.000000 0.000000 -1.335716 5 9 0 1.694552 0.000000 0.185238 6 9 0 0.000000 -1.694552 0.185238 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3900363 3.3900363 2.3159564 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 411.7477878172 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\jz12018_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) = -958.983661289 A.U. after 8 cycles NFock= 8 Conv=0.80D-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 0.001062049 2 9 0.000000000 -0.000242807 -0.000078808 3 9 0.000242807 0.000000000 -0.000078808 4 9 0.000000000 0.000000000 -0.000746817 5 9 -0.000242807 0.000000000 -0.000078808 6 9 0.000000000 0.000242807 -0.000078808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062049 RMS 0.000328832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746817 RMS 0.000205543 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.89D-06 DEPred=-6.82D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 6.56D-03 DXNew= 8.4853D-01 1.9693D-02 Trust test= 1.45D+00 RLast= 6.56D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.06899 0.09972 0.12468 0.12922 0.13929 Eigenvalues --- 0.18339 0.21647 0.28979 0.37121 0.37121 Eigenvalues --- 0.37121 0.39116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.17694803D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80805 -0.80805 Iteration 1 RMS(Cart)= 0.00095785 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 2.16D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21160 -0.00024 -0.00164 0.00020 -0.00144 3.21015 R2 3.21160 -0.00024 -0.00164 0.00020 -0.00144 3.21015 R3 3.11916 0.00075 0.00379 0.00030 0.00410 3.12326 R4 3.21160 -0.00024 -0.00164 0.00020 -0.00144 3.21015 R5 3.21160 -0.00024 -0.00164 0.00020 -0.00144 3.21015 A1 1.56498 -0.00001 -0.00007 -0.00007 -0.00012 1.56485 A2 1.49444 -0.00006 -0.00045 -0.00036 -0.00081 1.49364 A3 1.56498 -0.00001 -0.00007 -0.00005 -0.00012 1.56485 A4 1.49444 -0.00008 -0.00045 -0.00036 -0.00081 1.49364 A5 1.56498 -0.00001 -0.00007 -0.00006 -0.00012 1.56485 A6 1.49444 -0.00008 -0.00045 -0.00036 -0.00081 1.49364 A7 1.49444 -0.00012 -0.00045 -0.00036 -0.00081 1.49364 A8 1.56498 -0.00002 -0.00007 -0.00004 -0.00012 1.56485 A9 3.12996 -0.00002 -0.00014 -0.00012 -0.00025 3.12971 A10 3.12996 -0.00002 -0.00014 -0.00012 -0.00025 3.12971 A11 2.98933 -0.00019 -0.00089 -0.00071 -0.00160 2.98773 A12 3.29385 0.00015 0.00089 0.00071 0.00160 3.29545 D1 -1.57080 0.00000 0.00000 0.00001 0.00000 -1.57080 D2 -1.49467 0.00006 0.00045 0.00035 0.00080 -1.49387 D3 1.49467 -0.00008 -0.00045 -0.00035 -0.00080 1.49387 D4 1.49467 -0.00008 -0.00045 -0.00035 -0.00080 1.49387 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.002332 0.001800 NO RMS Displacement 0.000960 0.001200 YES Predicted change in Energy=-2.711249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.326404 2 9 0 0.000000 1.693686 0.195461 3 9 0 -1.693686 0.000000 0.195461 4 9 0 0.000000 0.000000 -1.326353 5 9 0 1.693686 0.000000 0.195461 6 9 0 0.000000 -1.693686 0.195461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.698740 0.000000 3 F 1.698740 2.395233 0.000000 4 F 1.652757 2.276947 2.276947 0.000000 5 F 1.698740 2.395233 3.387371 2.276947 0.000000 6 F 1.698740 3.387371 2.395233 2.276947 2.395233 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 0.315948 2 9 0 0.000000 1.693686 0.185005 3 9 0 -1.693686 0.000000 0.185005 4 9 0 0.000000 0.000000 -1.336809 5 9 0 1.693686 0.000000 0.185005 6 9 0 0.000000 -1.693686 0.185005 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3909213 3.3909213 2.3183262 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 411.8209612630 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\jz12018_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) = -958.983664047 A.U. after 8 cycles NFock= 8 Conv=0.87D-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 0.000087726 2 9 0.000000000 0.000031439 -0.000009427 3 9 -0.000031439 0.000000000 -0.000009427 4 9 0.000000000 0.000000000 -0.000050016 5 9 0.000031439 0.000000000 -0.000009427 6 9 0.000000000 -0.000031439 -0.000009427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087726 RMS 0.000028389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050016 RMS 0.000018472 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.76D-06 DEPred=-2.71D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-03 DXNew= 8.4853D-01 1.7728D-02 Trust test= 1.02D+00 RLast= 5.91D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.06897 0.09966 0.12464 0.12914 0.13504 Eigenvalues --- 0.18271 0.21643 0.28001 0.37121 0.37121 Eigenvalues --- 0.37121 0.39464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.20577295D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14451 -0.25545 0.11094 Iteration 1 RMS(Cart)= 0.00004288 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.66D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21015 0.00003 0.00002 0.00006 0.00008 3.21023 R2 3.21015 0.00003 0.00002 0.00006 0.00008 3.21023 R3 3.12326 0.00005 0.00007 0.00012 0.00019 3.12345 R4 3.21015 0.00003 0.00002 0.00006 0.00008 3.21023 R5 3.21015 0.00003 0.00002 0.00006 0.00008 3.21023 A1 1.56485 0.00000 -0.00001 0.00000 -0.00001 1.56485 A2 1.49364 0.00000 -0.00005 0.00001 -0.00004 1.49360 A3 1.56485 0.00000 -0.00001 0.00000 -0.00001 1.56485 A4 1.49364 -0.00001 -0.00005 0.00001 -0.00004 1.49360 A5 1.56485 0.00000 -0.00001 0.00000 -0.00001 1.56485 A6 1.49364 -0.00001 -0.00005 0.00001 -0.00004 1.49360 A7 1.49364 -0.00001 -0.00005 0.00001 -0.00004 1.49360 A8 1.56485 0.00000 -0.00001 0.00001 -0.00001 1.56485 A9 3.12971 0.00000 -0.00002 0.00000 -0.00001 3.12970 A10 3.12971 0.00000 -0.00002 0.00000 -0.00001 3.12970 A11 2.98773 -0.00001 -0.00011 0.00003 -0.00008 2.98765 A12 3.29545 0.00001 0.00011 -0.00003 0.00008 3.29553 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 -1.49387 0.00000 0.00005 -0.00001 0.00004 -1.49383 D3 1.49387 -0.00001 -0.00005 0.00001 -0.00004 1.49383 D4 1.49387 -0.00001 -0.00005 0.00001 -0.00004 1.49383 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-1.031665D-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) 1.6528 -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) 89.6596 -DE/DX = 0.0 ! ! A2 A(2,1,4) 85.5791 -DE/DX = 0.0 ! ! A3 A(2,1,5) 89.6596 -DE/DX = 0.0 ! ! A4 A(3,1,4) 85.5791 -DE/DX = 0.0 ! ! A5 A(3,1,6) 89.6596 -DE/DX = 0.0 ! ! A6 A(4,1,5) 85.5791 -DE/DX = 0.0 ! ! A7 A(4,1,6) 85.5791 -DE/DX = 0.0 ! ! A8 A(5,1,6) 89.6596 -DE/DX = 0.0 ! ! A9 L(2,1,6,3,-1) 179.3191 -DE/DX = 0.0 ! ! A10 L(3,1,5,2,-1) 179.3191 -DE/DX = 0.0 ! ! A11 L(2,1,6,3,-2) 171.1844 -DE/DX = 0.0 ! ! A12 L(3,1,5,2,-2) 188.8156 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -90.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,4) -85.5922 -DE/DX = 0.0 ! ! D3 D(3,1,6,4) 85.5922 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 85.5922 -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 0.326404 2 9 0 0.000000 1.693686 0.195461 3 9 0 -1.693686 0.000000 0.195461 4 9 0 0.000000 0.000000 -1.326353 5 9 0 1.693686 0.000000 0.195461 6 9 0 0.000000 -1.693686 0.195461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.698740 0.000000 3 F 1.698740 2.395233 0.000000 4 F 1.652757 2.276947 2.276947 0.000000 5 F 1.698740 2.395233 3.387371 2.276947 0.000000 6 F 1.698740 3.387371 2.395233 2.276947 2.395233 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 0.315948 2 9 0 0.000000 1.693686 0.185005 3 9 0 -1.693686 0.000000 0.185005 4 9 0 0.000000 0.000000 -1.336809 5 9 0 1.693686 0.000000 0.185005 6 9 0 0.000000 -1.693686 0.185005 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3909213 3.3909213 2.3183262 ********************************************************************** 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 -- -101.96242 -24.79143 -24.74124 -24.74124 -24.74123 Alpha occ. eigenvalues -- -24.74123 -9.82809 -7.59111 -7.59111 -7.58392 Alpha occ. eigenvalues -- -1.35500 -1.22826 -1.22417 -1.22417 -1.18772 Alpha occ. eigenvalues -- -0.93080 -0.65792 -0.65792 -0.65265 -0.50624 Alpha occ. eigenvalues -- -0.50624 -0.49492 -0.47911 -0.45596 -0.43559 Alpha occ. eigenvalues -- -0.43559 -0.43438 -0.42495 -0.42495 -0.40585 Alpha occ. eigenvalues -- -0.37274 Alpha virt. eigenvalues -- -0.16315 -0.08656 -0.08656 0.30518 0.36996 Alpha virt. eigenvalues -- 0.36996 0.44811 0.49980 0.55210 0.55210 Alpha virt. eigenvalues -- 0.74783 0.75436 1.02868 1.04959 1.09062 Alpha virt. eigenvalues -- 1.09062 1.09107 1.12110 1.12328 1.12328 Alpha virt. eigenvalues -- 1.17107 1.24792 1.24792 1.27852 1.36305 Alpha virt. eigenvalues -- 1.40036 1.40036 1.44669 1.46920 1.70949 Alpha virt. eigenvalues -- 1.71553 1.71553 1.73270 1.79431 1.79431 Alpha virt. eigenvalues -- 1.81388 1.82008 1.82523 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87750 1.88942 1.88942 1.93284 1.93575 Alpha virt. eigenvalues -- 1.95421 1.95503 1.95836 1.95836 2.04475 Alpha virt. eigenvalues -- 2.07054 2.07054 2.24820 2.24820 2.57241 Alpha virt. eigenvalues -- 2.70790 2.88154 3.79150 3.83210 4.32124 Alpha virt. eigenvalues -- 4.32124 4.38083 6.41141 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (E)--O Eigenvalues -- -101.96242 -24.79143 -24.74124 -24.74124 -24.74123 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 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4XX -0.00001 0.00022 0.00000 0.00000 0.00000 90 4YY -0.00016 -0.00010 0.00000 0.00000 0.00000 91 4ZZ -0.00004 0.00001 0.00000 0.00000 0.00000 92 4XY 0.00004 0.00022 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 94 4YZ 0.00000 0.00000 -0.00001 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 0.00136 79 4YZ 0.00000 0.00000 0.00000 0.00004 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 0.00001 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 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 0.00001 0.00022 0.00000 0.00000 0.00000 87 3PY -0.00004 0.00004 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 -0.00001 0.00002 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00040 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00058 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 0.87704 83 2PY 0.00000 0.00000 0.62528 84 2PZ 0.00000 0.00000 0.00000 0.87412 85 3S 0.45451 0.00000 0.00000 0.00000 0.67616 86 3PX 0.00000 0.30564 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.22209 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.30734 0.00000 89 4XX 0.00122 0.00000 0.00000 0.00000 -0.00062 90 4YY 0.00863 0.00000 0.00000 0.00000 0.01167 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 0.42880 87 3PY 0.00000 0.32049 88 3PZ 0.00000 0.00000 0.43415 89 4XX 0.00000 0.00000 0.00000 0.00073 90 4YY 0.00000 0.00000 0.00000 0.00001 0.00424 91 4ZZ 0.00000 0.00000 0.00000 0.00020 0.00003 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 0.00004 94 4YZ 0.00000 0.00000 0.00000 0.00136 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 1.70750 7 3PX 0.87461 8 3PY 0.87461 9 3PZ 1.05227 10 4S 0.17843 11 4PX 0.08357 12 4PY 0.08357 13 4PZ 0.22001 14 5XX 0.05754 15 5YY 0.05754 16 5ZZ 0.05792 17 5XY 0.04562 18 5XZ 0.03694 19 5YZ 0.03694 20 2 F 1S 1.99336 21 2S 0.95817 22 2PX 1.18910 23 2PY 0.87849 24 2PZ 1.18610 25 3S 1.00945 26 3PX 0.75263 27 3PY 0.58171 28 3PZ 0.75221 29 4XX 0.00302 30 4YY 0.03571 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 0.87849 38 2PY 1.18910 39 2PZ 1.18610 40 3S 1.00945 41 3PX 0.58171 42 3PY 0.75263 43 3PZ 0.75221 44 4XX 0.03571 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 0.96914 52 2PX 1.21974 53 2PY 1.21974 54 2PZ 0.80357 55 3S 1.00462 56 3PX 0.74234 57 3PY 0.74234 58 3PZ 0.52490 59 4XX 0.00340 60 4YY 0.00340 61 4ZZ 0.04002 62 4XY 0.00030 63 4XZ 0.00428 64 4YZ 0.00428 65 5 F 1S 1.99336 66 2S 0.95817 67 2PX 0.87849 68 2PY 1.18910 69 2PZ 1.18610 70 3S 1.00945 71 3PX 0.58171 72 3PY 0.75263 73 3PZ 0.75221 74 4XX 0.03571 75 4YY 0.00302 76 4ZZ 0.00330 77 4XY 0.00345 78 4XZ 0.00332 79 4YZ 0.00014 80 6 F 1S 1.99336 81 2S 0.95817 82 2PX 1.18910 83 2PY 0.87849 84 2PZ 1.18610 85 3S 1.00945 86 3PX 0.75263 87 3PY 0.58171 88 3PZ 0.75221 89 4XX 0.00302 90 4YY 0.03571 91 4ZZ 0.00330 92 4XY 0.00345 93 4XZ 0.00014 94 4YZ 0.00332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 14.945997 0.067287 0.067287 0.108658 0.067287 0.067287 2 F 0.067287 9.323410 -0.009218 -0.023153 -0.009218 0.001062 3 F 0.067287 -0.009218 9.323410 -0.023153 0.001062 -0.009218 4 F 0.108658 -0.023153 -0.023153 9.259474 -0.023153 -0.023153 5 F 0.067287 -0.009218 0.001062 -0.023153 9.323410 -0.009218 6 F 0.067287 0.001062 -0.009218 -0.023153 -0.009218 9.323410 Mulliken charges: 1 1 Cl 1.676196 2 F -0.350169 3 F -0.350169 4 F -0.275519 5 F -0.350169 6 F -0.350169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.676196 2 F -0.350169 3 F -0.350169 4 F -0.275519 5 F -0.350169 6 F -0.350169 Electronic spatial extent (au): = 519.9161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8336 Tot= 0.8336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8529 YY= -38.8529 ZZ= -34.2575 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5318 YY= -1.5318 ZZ= 3.0636 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1228 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5830 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5830 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.1954 YYYY= -190.1954 ZZZZ= -78.3498 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.9979 XXZZ= -44.7756 YYZZ= -44.7756 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.118209612630D+02 E-N=-3.103784072606D+03 KE= 9.542033952955D+02 Symmetry A1 KE= 6.444755396883D+02 Symmetry A2 KE= 1.273655732312D+01 Symmetry B1 KE= 1.484956491420D+02 Symmetry B2 KE= 1.484956491420D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.962421 136.913406 2 (A1)--O -24.791426 37.083972 3 (A1)--O -24.741237 37.087459 4 (B2)--O -24.741237 37.084371 5 (E)--O -24.741234 37.081528 6 (E)--O -24.741234 37.081528 7 (A1)--O -9.828093 21.595212 8 (E)--O -7.591109 20.556797 9 (E)--O -7.591109 20.556797 10 (A1)--O -7.583922 20.567503 11 (A1)--O -1.355000 3.197185 12 (A1)--O -1.228257 3.907567 13 (E)--O -1.224172 3.713518 14 (E)--O -1.224172 3.713518 15 (B2)--O -1.187719 4.019239 16 (A1)--O -0.930804 4.303189 17 (E)--O -0.657924 3.093382 18 (E)--O -0.657924 3.093382 19 (A1)--O -0.652649 2.965792 20 (E)--O -0.506239 3.007766 21 (E)--O -0.506239 3.007766 22 (B1)--O -0.494925 2.823148 23 (B2)--O -0.479106 3.234455 24 (A1)--O -0.455958 3.212351 25 (E)--O -0.435593 3.302257 26 (E)--O -0.435593 3.302257 27 (B2)--O -0.434376 3.314117 28 (E)--O -0.424947 3.492577 29 (E)--O -0.424947 3.492577 30 (A2)--O -0.405853 3.545131 31 (A1)--O -0.372744 3.751950 32 (A1)--V -0.163150 4.556380 33 (E)--V -0.086555 4.688897 34 (E)--V -0.086555 4.688897 35 (A1)--V 0.305179 2.393521 36 (E)--V 0.369962 2.153935 37 (E)--V 0.369962 2.153935 38 (A1)--V 0.448109 2.226986 39 (B1)--V 0.499804 3.058755 40 (E)--V 0.552096 3.029182 41 (E)--V 0.552096 3.029182 42 (A1)--V 0.747834 3.295452 43 (B2)--V 0.754363 3.492021 44 (B2)--V 1.028676 3.183510 45 (A1)--V 1.049592 3.431579 46 (E)--V 1.090617 4.206192 47 (E)--V 1.090617 4.206192 48 (B1)--V 1.091072 4.189252 49 (A1)--V 1.121103 4.338058 50 (E)--V 1.123285 4.014951 51 (E)--V 1.123285 4.014951 52 (B2)--V 1.171071 4.510133 53 (E)--V 1.247921 4.385628 54 (E)--V 1.247921 4.385628 55 (A1)--V 1.278523 4.151121 56 (A2)--V 1.363047 4.482902 57 (E)--V 1.400365 4.207890 58 (E)--V 1.400365 4.207890 59 (B2)--V 1.446694 3.399144 60 (A1)--V 1.469201 3.341382 61 (B2)--V 1.709491 2.828652 62 (E)--V 1.715528 2.792673 63 (E)--V 1.715528 2.792673 64 (B1)--V 1.732701 2.754159 65 (E)--V 1.794309 2.997591 66 (E)--V 1.794309 2.997591 67 (A1)--V 1.813878 2.923040 68 (B1)--V 1.820082 2.842674 69 (A2)--V 1.825233 2.826751 70 (E)--V 1.843947 3.219650 71 (E)--V 1.843947 3.219650 72 (B2)--V 1.877498 3.095165 73 (E)--V 1.889415 3.280098 74 (E)--V 1.889415 3.280098 75 (A2)--V 1.932838 3.309863 76 (B1)--V 1.935750 3.211391 77 (B2)--V 1.954206 3.196507 78 (A1)--V 1.955030 3.673653 79 (E)--V 1.958362 3.219665 80 (E)--V 1.958362 3.219665 81 (A1)--V 2.044755 4.920432 82 (E)--V 2.070538 3.695179 83 (E)--V 2.070538 3.695179 84 (E)--V 2.248197 5.331150 85 (E)--V 2.248197 5.331150 86 (A1)--V 2.572410 5.508849 87 (B2)--V 2.707905 5.214610 88 (A1)--V 2.881538 6.826100 89 (B2)--V 3.791499 10.850724 90 (A1)--V 3.832104 10.841556 91 (E)--V 4.321242 12.507695 92 (E)--V 4.321242 12.507695 93 (A1)--V 4.380830 13.801041 94 (A1)--V 6.411410 16.815474 Total kinetic energy from orbitals= 9.542033952954D+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: ClF5 optimisation 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 -101.19691 2 Cl 1 S Cor( 2S) 1.99995 -10.50830 3 Cl 1 S Val( 3S) 1.81008 -0.99264 4 Cl 1 S Ryd( 4S) 0.01213 1.08455 5 Cl 1 S Ryd( 5S) 0.00001 4.14096 6 Cl 1 px Cor( 2p) 1.99998 -7.58696 7 Cl 1 px Val( 3p) 0.90817 -0.42673 8 Cl 1 px Ryd( 4p) 0.00836 0.51224 9 Cl 1 py Cor( 2p) 1.99998 -7.58696 10 Cl 1 py Val( 3p) 0.90817 -0.42673 11 Cl 1 py Ryd( 4p) 0.00836 0.51224 12 Cl 1 pz Cor( 2p) 1.99998 -7.58112 13 Cl 1 pz Val( 3p) 1.21713 -0.46685 14 Cl 1 pz Ryd( 4p) 0.01219 0.40668 15 Cl 1 dxy Ryd( 3d) 0.01842 0.64205 16 Cl 1 dxz Ryd( 3d) 0.01498 0.64825 17 Cl 1 dyz Ryd( 3d) 0.01498 0.64825 18 Cl 1 dx2y2 Ryd( 3d) 0.03543 0.83346 19 Cl 1 dz2 Ryd( 3d) 0.03302 0.81142 20 F 2 S Cor( 1S) 1.99999 -24.56884 21 F 2 S Val( 2S) 1.95549 -1.30870 22 F 2 S Ryd( 3S) 0.00079 1.35292 23 F 2 S Ryd( 4S) 0.00020 3.49673 24 F 2 px Val( 2p) 1.96165 -0.43811 25 F 2 px Ryd( 3p) 0.00049 1.29191 26 F 2 py Val( 2p) 1.53159 -0.44221 27 F 2 py Ryd( 3p) 0.00041 2.51287 28 F 2 pz Val( 2p) 1.95958 -0.43900 29 F 2 pz Ryd( 3p) 0.00019 1.32017 30 F 2 dxy Ryd( 3d) 0.00162 1.85520 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 2.08509 34 F 2 dz2 Ryd( 3d) 0.00065 1.92593 35 F 3 S Cor( 1S) 1.99999 -24.56884 36 F 3 S Val( 2S) 1.95549 -1.30870 37 F 3 S Ryd( 3S) 0.00079 1.35292 38 F 3 S Ryd( 4S) 0.00020 3.49673 39 F 3 px Val( 2p) 1.53159 -0.44221 40 F 3 px Ryd( 3p) 0.00041 2.51287 41 F 3 py Val( 2p) 1.96165 -0.43811 42 F 3 py Ryd( 3p) 0.00049 1.29191 43 F 3 pz Val( 2p) 1.95958 -0.43900 44 F 3 pz Ryd( 3p) 0.00019 1.32017 45 F 3 dxy Ryd( 3d) 0.00162 1.85520 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 2.08509 49 F 3 dz2 Ryd( 3d) 0.00065 1.92593 50 F 4 S Cor( 1S) 1.99998 -24.61488 51 F 4 S Val( 2S) 1.95707 -1.35424 52 F 4 S Ryd( 3S) 0.00422 1.25065 53 F 4 S Ryd( 4S) 0.00008 3.47561 54 F 4 px Val( 2p) 1.97219 -0.48029 55 F 4 px Ryd( 3p) 0.00063 1.26483 56 F 4 py Val( 2p) 1.97219 -0.48029 57 F 4 py Ryd( 3p) 0.00063 1.26483 58 F 4 pz Val( 2p) 1.42069 -0.48298 59 F 4 pz Ryd( 3p) 0.00025 3.01502 60 F 4 dxy Ryd( 3d) 0.00007 1.77214 61 F 4 dxz Ryd( 3d) 0.00193 1.83495 62 F 4 dyz Ryd( 3d) 0.00193 1.83495 63 F 4 dx2y2 Ryd( 3d) 0.00008 1.84110 64 F 4 dz2 Ryd( 3d) 0.00274 2.18268 65 F 5 S Cor( 1S) 1.99999 -24.56884 66 F 5 S Val( 2S) 1.95549 -1.30870 67 F 5 S Ryd( 3S) 0.00079 1.35292 68 F 5 S Ryd( 4S) 0.00020 3.49673 69 F 5 px Val( 2p) 1.53159 -0.44221 70 F 5 px Ryd( 3p) 0.00041 2.51287 71 F 5 py Val( 2p) 1.96165 -0.43811 72 F 5 py Ryd( 3p) 0.00049 1.29191 73 F 5 pz Val( 2p) 1.95958 -0.43900 74 F 5 pz Ryd( 3p) 0.00019 1.32017 75 F 5 dxy Ryd( 3d) 0.00162 1.85520 76 F 5 dxz Ryd( 3d) 0.00154 1.86698 77 F 5 dyz Ryd( 3d) 0.00004 1.80646 78 F 5 dx2y2 Ryd( 3d) 0.00178 2.08509 79 F 5 dz2 Ryd( 3d) 0.00065 1.92593 80 F 6 S Cor( 1S) 1.99999 -24.56884 81 F 6 S Val( 2S) 1.95549 -1.30870 82 F 6 S Ryd( 3S) 0.00079 1.35292 83 F 6 S Ryd( 4S) 0.00020 3.49673 84 F 6 px Val( 2p) 1.96165 -0.43811 85 F 6 px Ryd( 3p) 0.00049 1.29191 86 F 6 py Val( 2p) 1.53159 -0.44221 87 F 6 py Ryd( 3p) 0.00041 2.51287 88 F 6 pz Val( 2p) 1.95958 -0.43900 89 F 6 pz Ryd( 3p) 0.00019 1.32017 90 F 6 dxy Ryd( 3d) 0.00162 1.85520 91 F 6 dxz Ryd( 3d) 0.00004 1.80646 92 F 6 dyz Ryd( 3d) 0.00154 1.86698 93 F 6 dx2y2 Ryd( 3d) 0.00178 2.08509 94 F 6 dz2 Ryd( 3d) 0.00065 1.92593 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.99867 9.99988 4.84356 0.15789 15.00133 F 2 -0.41600 1.99999 7.40831 0.00770 9.41600 F 3 -0.41600 1.99999 7.40831 0.00770 9.41600 F 4 -0.33468 1.99998 7.32212 0.01257 9.33468 F 5 -0.41600 1.99999 7.40831 0.00770 9.41600 F 6 -0.41600 1.99999 7.40831 0.00770 9.41600 ======================================================================= * Total * 0.00000 19.99980 41.79892 0.20128 62.00000 Natural Population -------------------------------------------------------- Core 19.99980 ( 99.9990% of 20) Valence 41.79892 ( 99.5212% of 42) Natural Minimal Basis 61.79872 ( 99.6754% of 62) Natural Rydberg Basis 0.20128 ( 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 60.80350 1.19650 10 5 0 16 5 5 0.12 2(2) 1.90 60.80350 1.19650 10 5 0 16 5 5 0.12 3(1) 1.80 60.80350 1.19650 10 5 0 16 1 5 0.12 4(2) 1.80 60.80350 1.19650 10 5 0 16 1 5 0.12 5(1) 1.70 60.80350 1.19650 10 5 0 16 0 5 0.12 6(2) 1.70 60.80350 1.19650 10 5 0 16 0 5 0.12 7(1) 1.60 60.80350 1.19650 10 5 0 16 0 5 0.12 8(2) 1.60 60.80350 1.19650 10 5 0 16 0 5 0.12 9(1) 1.50 60.80350 1.19650 10 5 0 16 0 5 0.12 10(2) 1.50 60.80350 1.19650 10 5 0 16 0 5 0.12 11(1) 1.90 60.80350 1.19650 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 40.80370 ( 97.152% of 42) ================== ============================ Total Lewis 60.80350 ( 98.070% of 62) ----------------------------------------------------- Valence non-Lewis 1.11209 ( 1.794% of 62) Rydberg non-Lewis 0.08441 ( 0.136% of 62) ================== ============================ Total non-Lewis 1.19650 ( 1.930% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.84598) BD ( 1)Cl 1 - F 2 ( 21.70%) 0.4659*Cl 1 s( 3.75%)p15.85( 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 0.2725 0.1462 0.0000 0.0000 0.0269 0.5000 0.3418 ( 78.30%) 0.8849* 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 -0.0199 -0.0015 0.0000 0.0000 0.0008 0.0337 0.0204 2. (1.84598) BD ( 1)Cl 1 - F 3 ( 21.70%) 0.4659*Cl 1 s( 3.75%)p15.85( 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 -0.2725 -0.1462 0.0000 0.0269 0.0000 0.5000 -0.3418 ( 78.30%) 0.8849* 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 0.0199 0.0015 0.0000 0.0008 0.0000 0.0337 -0.0204 3. (1.79560) BD ( 1)Cl 1 - F 4 ( 26.21%) 0.5120*Cl 1 s( 11.01%)p 5.10( 56.12%)d 2.98( 32.87%) 0.0000 0.0000 0.3206 0.0855 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7091 0.2417 0.0000 0.0000 0.0000 0.0000 0.5733 ( 73.79%) 0.8590* F 4 s( 6.57%)p14.20( 93.24%)d 0.03( 0.19%) 0.0000 0.2561 -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 ( 21.70%) 0.4659*Cl 1 s( 3.75%)p15.85( 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 0.2725 0.1462 0.0000 0.0269 0.0000 -0.5000 0.3418 ( 78.30%) 0.8849* F 5 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 -0.0199 -0.0015 0.0000 0.0008 0.0000 -0.0337 0.0204 5. (1.84598) BD ( 1)Cl 1 - F 6 ( 21.70%) 0.4659*Cl 1 s( 3.75%)p15.85( 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 -0.2725 -0.1462 0.0000 0.0000 0.0269 -0.5000 -0.3418 ( 78.30%) 0.8849* F 6 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 0.0199 0.0015 0.0000 0.0000 0.0008 -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 -0.2348 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( 4.83%)p19.67( 95.10%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0000 0.0000 0.0849 0.0027 0.9715 -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 -0.2348 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( 4.83%)p19.67( 95.10%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 -0.0849 -0.0027 0.0000 0.0000 0.9715 -0.0024 0.0000 0.0260 0.0000 -0.0012 0.0032 23. (1.99773) LP ( 1) F 4 s( 93.42%)p 0.07( 6.58%)d 0.00( 0.00%) 0.0000 0.9666 -0.0013 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.2564 0.0005 0.0000 0.0000 0.0000 0.0000 0.0020 24. (1.97391) 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. (1.97391) 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 0.2706 -0.0016 0.0000 0.0000 -0.2348 0.0007 0.0000 0.0060 0.0000 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 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 -0.0268 0.0000 0.0022 0.0000 0.0000 28. (1.95906) LP ( 3) F 5 s( 4.83%)p19.67( 95.10%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0849 0.0027 0.0000 0.0000 0.9715 -0.0024 0.0000 -0.0260 0.0000 -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 0.0000 0.0000 -0.2706 0.0016 -0.2348 0.0007 0.0000 0.0000 -0.0060 -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 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0268 0.0022 0.0000 0.0000 0.0000 31. (1.95906) LP ( 3) F 6 s( 4.83%)p19.67( 95.10%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0000 0.0000 -0.0849 -0.0027 0.9715 -0.0024 0.0000 0.0000 0.0260 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( 13.01%)d 6.68( 86.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.3573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9327 0.0000 0.0000 0.0000 34. (0.01492) RY*( 3)Cl 1 s( 0.00%)p 1.00( 13.01%)d 6.68( 86.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.3573 0.0000 0.0000 0.0000 0.0000 0.0000 0.9327 0.0000 0.0000 35. (0.00725) RY*( 4)Cl 1 s( 0.00%)p 1.00( 87.13%)d 0.15( 12.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9332 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3587 0.0000 0.0000 36. (0.00725) RY*( 5)Cl 1 s( 0.00%)p 1.00( 87.13%)d 0.15( 12.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3587 0.0000 0.0000 0.0000 37. (0.00595) RY*( 6)Cl 1 s( 26.73%)p 2.57( 68.77%)d 0.17( 4.51%) 0.0000 0.0000 0.0286 0.5159 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0357 -0.8285 0.0000 0.0000 0.0000 0.0000 0.2123 38. (0.00037) RY*( 7)Cl 1 s( 67.09%)p 0.26( 17.32%)d 0.23( 15.59%) 0.0000 0.0000 0.0143 0.8093 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0760 0.4092 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( 84.05%)p 0.11( 9.15%)d 0.08( 6.80%) 0.0000 0.0039 0.8803 -0.2561 0.0000 0.0000 -0.0049 0.3014 -0.0020 0.0257 0.0000 0.0000 -0.0636 0.2117 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( 32.20%)p 1.26( 40.53%)d 0.85( 27.27%) 0.0000 0.0005 0.3238 0.4660 0.0000 0.0000 0.0014 -0.6339 0.0146 -0.0572 0.0000 0.0000 0.4588 0.2480 0.0262 43. (0.00021) RY*( 4) F 2 s( 3.10%)p25.54( 79.08%)d 5.76( 17.82%) 0.0000 -0.0016 0.0623 0.1645 0.0000 0.0000 0.0056 -0.1389 -0.0053 0.8783 0.0000 0.0000 -0.3296 0.0933 -0.2467 44. (0.00008) RY*( 5) F 2 s( 27.78%)p 0.02( 0.65%)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( 12.99%)p 0.46( 5.99%)d 6.23( 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( 35.85%)p 1.32( 47.46%)d 0.47( 16.69%) 49. (0.00001) RY*(10) F 2 s( 4.04%)p 4.30( 17.35%)d19.46( 78.61%) 50. (0.00068) RY*( 1) F 3 s( 84.05%)p 0.11( 9.15%)d 0.08( 6.80%) 0.0000 0.0039 0.8803 -0.2561 0.0049 -0.3014 0.0000 0.0000 -0.0020 0.0257 0.0000 0.0636 0.0000 -0.2117 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( 32.20%)p 1.26( 40.53%)d 0.85( 27.27%) 0.0000 0.0005 0.3238 0.4660 -0.0014 0.6339 0.0000 0.0000 0.0146 -0.0572 0.0000 -0.4588 0.0000 -0.2480 0.0262 53. (0.00021) RY*( 4) F 3 s( 3.10%)p25.54( 79.08%)d 5.76( 17.82%) 0.0000 -0.0016 0.0623 0.1645 -0.0056 0.1389 0.0000 0.0000 -0.0053 0.8783 0.0000 0.3296 0.0000 -0.0933 -0.2467 54. (0.00008) RY*( 5) F 3 s( 27.78%)p 0.02( 0.65%)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( 12.99%)p 0.46( 5.99%)d 6.23( 81.01%) 58. (0.00000) RY*( 9) F 3 s( 35.85%)p 1.32( 47.46%)d 0.47( 16.69%) 59. (0.00001) RY*(10) F 3 s( 4.04%)p 4.30( 17.35%)d19.46( 78.61%) 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 -0.0324 61. (0.00077) RY*( 2) F 4 s( 0.00%)p 1.00( 76.72%)d 0.30( 23.28%) 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8758 0.0000 0.0000 0.0000 0.0000 0.0000 0.4825 0.0000 0.0000 0.0000 62. (0.00077) RY*( 3) F 4 s( 0.00%)p 1.00( 76.72%)d 0.30( 23.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8758 0.0000 0.0000 0.0000 0.0000 0.4825 0.0000 0.0000 63. (0.00019) RY*( 4) F 4 s( 30.12%)p 1.62( 48.72%)d 0.70( 21.16%) 0.0000 -0.0080 0.0161 0.5485 0.0000 0.0000 0.0000 0.0000 -0.0266 0.6975 0.0000 0.0000 0.0000 0.0000 0.4600 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( 23.37%)d 3.28( 76.63%) 67. (0.00006) RY*( 8) F 4 s( 0.00%)p 1.00( 23.37%)d 3.28( 76.63%) 68. (0.00001) RY*( 9) F 4 s( 62.03%)p 0.61( 37.97%)d 0.00( 0.00%) 69. (0.00002) RY*(10) F 4 s( 7.98%)p 1.69( 13.48%)d 9.84( 78.54%) 70. (0.00068) RY*( 1) F 5 s( 84.05%)p 0.11( 9.15%)d 0.08( 6.80%) 0.0000 0.0039 0.8803 -0.2561 -0.0049 0.3014 0.0000 0.0000 -0.0020 0.0257 0.0000 -0.0636 0.0000 -0.2117 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 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 -0.5463 0.0000 -0.0338 0.0000 0.0000 72. (0.00047) RY*( 3) F 5 s( 32.20%)p 1.26( 40.53%)d 0.85( 27.27%) 0.0000 0.0005 0.3238 0.4660 0.0014 -0.6339 0.0000 0.0000 0.0146 -0.0572 0.0000 0.4588 0.0000 -0.2480 0.0262 73. (0.00021) RY*( 4) F 5 s( 3.10%)p25.54( 79.08%)d 5.76( 17.82%) 0.0000 -0.0016 0.0623 0.1645 0.0056 -0.1389 0.0000 0.0000 -0.0053 0.8783 0.0000 -0.3296 0.0000 -0.0933 -0.2467 74. (0.00008) RY*( 5) F 5 s( 27.78%)p 0.02( 0.65%)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. (0.00002) RY*( 7) F 5 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 77. (0.00003) RY*( 8) F 5 s( 12.99%)p 0.46( 5.99%)d 6.23( 81.01%) 78. (0.00000) RY*( 9) F 5 s( 35.85%)p 1.32( 47.46%)d 0.47( 16.69%) 79. (0.00001) RY*(10) F 5 s( 4.04%)p 4.30( 17.35%)d19.46( 78.61%) 80. (0.00068) RY*( 1) F 6 s( 84.05%)p 0.11( 9.15%)d 0.08( 6.80%) 0.0000 0.0039 0.8803 -0.2561 0.0000 0.0000 0.0049 -0.3014 -0.0020 0.0257 0.0000 0.0000 0.0636 0.2117 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 -0.0111 0.8368 0.0000 0.0000 0.0000 0.0000 0.5463 -0.0338 0.0000 0.0000 0.0000 82. (0.00047) RY*( 3) F 6 s( 32.20%)p 1.26( 40.53%)d 0.85( 27.27%) 0.0000 0.0005 0.3238 0.4660 0.0000 0.0000 -0.0014 0.6339 0.0146 -0.0572 0.0000 0.0000 -0.4588 0.2480 0.0262 83. (0.00021) RY*( 4) F 6 s( 3.10%)p25.54( 79.08%)d 5.76( 17.82%) 0.0000 -0.0016 0.0623 0.1645 0.0000 0.0000 -0.0056 0.1389 -0.0053 0.8783 0.0000 0.0000 0.3296 0.0933 -0.2467 84. (0.00008) RY*( 5) F 6 s( 27.78%)p 0.02( 0.65%)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. (0.00003) RY*( 7) F 6 s( 12.99%)p 0.46( 5.99%)d 6.23( 81.01%) 87. (0.00002) RY*( 8) F 6 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 88. (0.00000) RY*( 9) F 6 s( 35.85%)p 1.32( 47.46%)d 0.47( 16.69%) 89. (0.00001) RY*(10) F 6 s( 4.04%)p 4.30( 17.35%)d19.46( 78.61%) 90. (0.22304) BD*( 1)Cl 1 - F 2 ( 78.30%) 0.8849*Cl 1 s( 3.75%)p15.85( 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 0.2725 0.1462 0.0000 0.0000 0.0269 0.5000 0.3418 ( 21.70%) -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 -0.0199 -0.0015 0.0000 0.0000 0.0008 0.0337 0.0204 91. (0.22304) BD*( 1)Cl 1 - F 3 ( 78.30%) 0.8849*Cl 1 s( 3.75%)p15.85( 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 -0.2725 -0.1462 0.0000 0.0269 0.0000 0.5000 -0.3418 ( 21.70%) -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 0.0199 0.0015 0.0000 0.0008 0.0000 0.0337 -0.0204 92. (0.21994) BD*( 1)Cl 1 - F 4 ( 73.79%) 0.8590*Cl 1 s( 11.01%)p 5.10( 56.12%)d 2.98( 32.87%) 0.0000 0.0000 0.3206 0.0855 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7091 0.2417 0.0000 0.0000 0.0000 0.0000 0.5733 ( 26.21%) -0.5120* F 4 s( 6.57%)p14.20( 93.24%)d 0.03( 0.19%) 0.0000 0.2561 -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. (0.22304) BD*( 1)Cl 1 - F 5 ( 78.30%) 0.8849*Cl 1 s( 3.75%)p15.85( 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 0.2725 0.1462 0.0000 0.0269 0.0000 -0.5000 0.3418 ( 21.70%) -0.4659* F 5 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 0.9581 0.0094 0.0000 0.0000 -0.0199 -0.0015 0.0000 0.0008 0.0000 -0.0337 0.0204 94. (0.22304) BD*( 1)Cl 1 - F 6 ( 78.30%) 0.8849*Cl 1 s( 3.75%)p15.85( 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 -0.2725 -0.1462 0.0000 0.0000 0.0269 -0.5000 -0.3418 ( 21.70%) -0.4659* F 6 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 0.0000 0.0000 0.9581 0.0094 0.0199 0.0015 0.0000 0.0000 0.0008 -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 0.0 121.7 0.0 27.2 88.7 180.0 3.2 5. BD ( 1)Cl 1 - F 6 94.4 270.0 121.7 270.0 27.2 88.7 90.0 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 90.0 -- -- -- -- 28. LP ( 3) F 5 -- -- 5.2 0.0 -- -- -- -- 30. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 3) F 6 -- -- 5.2 270.0 -- -- -- -- 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 0.0 121.7 0.0 27.2 88.7 180.0 3.2 94. BD*( 1)Cl 1 - F 6 94.4 270.0 121.7 270.0 27.2 88.7 90.0 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 30.02 0.74 0.135 1. BD ( 1)Cl 1 - F 2 / 93. BD*( 1)Cl 1 - F 5 8.39 0.80 0.074 1. BD ( 1)Cl 1 - F 2 / 94. BD*( 1)Cl 1 - F 6 94.78 0.80 0.249 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 30.02 0.74 0.135 2. BD ( 1)Cl 1 - F 3 / 93. BD*( 1)Cl 1 - F 5 94.78 0.80 0.249 2. BD ( 1)Cl 1 - F 3 / 94. BD*( 1)Cl 1 - F 6 8.39 0.80 0.074 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 1.96 0.098 3. BD ( 1)Cl 1 - F 4 / 63. RY*( 4) F 4 2.40 3.31 0.084 3. BD ( 1)Cl 1 - F 4 / 68. RY*( 9) F 4 1.28 4.83 0.074 3. BD ( 1)Cl 1 - F 4 / 90. BD*( 1)Cl 1 - F 2 44.22 0.87 0.176 3. BD ( 1)Cl 1 - F 4 / 91. BD*( 1)Cl 1 - F 3 44.22 0.87 0.176 3. BD ( 1)Cl 1 - F 4 / 92. BD*( 1)Cl 1 - F 4 6.23 0.81 0.064 3. BD ( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 5 44.22 0.87 0.176 3. BD ( 1)Cl 1 - F 4 / 94. BD*( 1)Cl 1 - F 6 44.22 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 8.39 0.80 0.074 4. BD ( 1)Cl 1 - F 5 / 91. BD*( 1)Cl 1 - F 3 94.78 0.80 0.249 4. BD ( 1)Cl 1 - F 5 / 92. BD*( 1)Cl 1 - F 4 30.02 0.74 0.135 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 94.78 0.80 0.249 5. BD ( 1)Cl 1 - F 6 / 91. BD*( 1)Cl 1 - F 3 8.39 0.80 0.074 5. BD ( 1)Cl 1 - F 6 / 92. BD*( 1)Cl 1 - F 4 30.02 0.74 0.135 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 / 94. BD*( 1)Cl 1 - F 6 1.92 24.72 0.206 12. CR ( 1) F 3 / 93. BD*( 1)Cl 1 - F 5 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 / 91. BD*( 1)Cl 1 - F 3 1.92 24.72 0.206 15. CR ( 1) F 6 / 90. BD*( 1)Cl 1 - F 2 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 / 94. BD*( 1)Cl 1 - F 6 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 / 93. BD*( 1)Cl 1 - F 5 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 / 94. BD*( 1)Cl 1 - F 6 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 / 93. BD*( 1)Cl 1 - F 5 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 / 94. BD*( 1)Cl 1 - F 6 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 / 93. BD*( 1)Cl 1 - F 5 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 0.043 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 / 93. BD*( 1)Cl 1 - F 5 2.39 0.64 0.037 25. LP ( 3) F 4 / 34. RY*( 3)Cl 1 2.11 1.07 0.043 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 / 94. BD*( 1)Cl 1 - F 6 2.39 0.64 0.037 26. LP ( 1) F 5 / 36. RY*( 5)Cl 1 2.10 1.76 0.054 26. LP ( 1) F 5 / 91. BD*( 1)Cl 1 - F 3 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 / 90. BD*( 1)Cl 1 - F 2 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 / 33. RY*( 2)Cl 1 3.42 1.07 0.054 28. LP ( 3) F 5 / 91. BD*( 1)Cl 1 - F 3 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 / 35. RY*( 4)Cl 1 2.10 1.76 0.054 29. LP ( 1) F 6 / 90. BD*( 1)Cl 1 - F 2 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 / 91. BD*( 1)Cl 1 - F 3 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 / 34. RY*( 3)Cl 1 3.42 1.07 0.054 31. LP ( 3) F 6 / 90. BD*( 1)Cl 1 - F 2 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 1.89 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 1.89 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 4.10 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 2 168.24 0.05 0.179 92. BD*( 1)Cl 1 - F 4 / 91. BD*( 1)Cl 1 - F 3 168.24 0.05 0.179 92. BD*( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 5 168.24 0.05 0.179 92. BD*( 1)Cl 1 - F 4 / 94. BD*( 1)Cl 1 - F 6 168.24 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 1.89 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 1.89 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 -0.64117 94(g),92(g),91(g),93(g) 90(g),60(v),37(g) 2. BD ( 1)Cl 1 - F 3 1.84598 -0.64117 93(g),92(g),90(g),94(g) 91(g),60(v),37(g) 3. BD ( 1)Cl 1 - F 4 1.79560 -0.71273 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 -0.64117 91(g),92(g),90(g),94(g) 93(g),60(v),37(g) 5. BD ( 1)Cl 1 - F 6 1.84598 -0.64117 90(g),92(g),91(g),93(g) 94(g),60(v),37(g) 6. CR ( 1)Cl 1 2.00000 -101.19691 7. CR ( 2)Cl 1 1.99995 -10.50820 92(g) 8. CR ( 3)Cl 1 1.99998 -7.58696 9. CR ( 4)Cl 1 1.99998 -7.58696 10. CR ( 5)Cl 1 1.99998 -7.58111 11. CR ( 1) F 2 1.99999 -24.56895 94(v) 12. CR ( 1) F 3 1.99999 -24.56895 93(v) 13. CR ( 1) F 4 1.99998 -24.61495 90(v),91(v),93(v),94(v) 14. CR ( 1) F 5 1.99999 -24.56895 91(v) 15. CR ( 1) F 6 1.99999 -24.56895 90(v) 16. LP ( 1)Cl 1 1.99828 -0.90820 92(g) 17. LP ( 1) F 2 1.99792 -1.18590 94(v),35(v),92(v) 18. LP ( 2) F 2 1.96310 -0.43925 32(v),91(v),93(v) 19. LP ( 3) F 2 1.95906 -0.48158 34(v),94(v),92(v) 20. LP ( 1) F 3 1.99792 -1.18590 93(v),36(v),92(v) 21. LP ( 2) F 3 1.96310 -0.43925 32(v),90(v),94(v) 22. LP ( 3) F 3 1.95906 -0.48158 33(v),93(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 1.97391 -0.48165 91(v),93(v),33(v),36(v) 25. LP ( 3) F 4 1.97391 -0.48165 90(v),94(v),34(v),35(v) 26. LP ( 1) F 5 1.99792 -1.18590 91(v),36(v),92(v) 27. LP ( 2) F 5 1.96310 -0.43925 32(v),90(v),94(v) 28. LP ( 3) F 5 1.95906 -0.48158 33(v),91(v),92(v) 29. LP ( 1) F 6 1.99792 -1.18590 90(v),35(v),92(v) 30. LP ( 2) F 6 1.96310 -0.43925 32(v),91(v),93(v) 31. LP ( 3) F 6 1.95906 -0.48158 34(v),90(v),92(v) 32. RY*( 1)Cl 1 0.01842 0.64205 33. RY*( 2)Cl 1 0.01492 0.58621 34. RY*( 3)Cl 1 0.01492 0.58621 35. RY*( 4)Cl 1 0.00725 0.57313 36. RY*( 5)Cl 1 0.00725 0.57313 37. RY*( 6)Cl 1 0.00595 0.73314 38. RY*( 7)Cl 1 0.00037 0.89561 39. RY*( 8)Cl 1 0.00000 4.14446 40. RY*( 1) F 2 0.00068 1.33068 41. RY*( 2) F 2 0.00064 1.54330 42. RY*( 3) F 2 0.00047 2.11578 43. RY*( 4) F 2 0.00021 1.50404 44. RY*( 5) F 2 0.00008 2.15040 45. RY*( 6) F 2 0.00005 1.69970 46. RY*( 7) F 2 0.00003 2.23746 47. RY*( 8) F 2 0.00002 1.71171 48. RY*( 9) F 2 0.00000 3.32582 49. RY*( 10) F 2 0.00001 1.90080 50. RY*( 1) F 3 0.00068 1.33068 51. RY*( 2) F 3 0.00064 1.54330 52. RY*( 3) F 3 0.00047 2.11578 53. RY*( 4) F 3 0.00021 1.50404 54. RY*( 5) F 3 0.00008 2.15040 55. RY*( 6) F 3 0.00005 1.69970 56. RY*( 7) F 3 0.00002 1.71171 57. RY*( 8) F 3 0.00003 2.23746 58. RY*( 9) F 3 0.00000 3.32582 59. RY*( 10) F 3 0.00001 1.90080 60. RY*( 1) F 4 0.00450 1.24237 61. RY*( 2) F 4 0.00077 1.48567 62. RY*( 3) F 4 0.00077 1.48567 63. RY*( 4) F 4 0.00019 2.60041 64. RY*( 5) F 4 0.00008 1.84110 65. RY*( 6) F 4 0.00007 1.77214 66. RY*( 7) F 4 0.00006 1.61547 67. RY*( 8) F 4 0.00006 1.61547 68. RY*( 9) F 4 0.00001 4.11795 69. RY*( 10) F 4 0.00002 1.96552 70. RY*( 1) F 5 0.00068 1.33068 71. RY*( 2) F 5 0.00064 1.54330 72. RY*( 3) F 5 0.00047 2.11578 73. RY*( 4) F 5 0.00021 1.50404 74. RY*( 5) F 5 0.00008 2.15040 75. RY*( 6) F 5 0.00005 1.69970 76. RY*( 7) F 5 0.00002 1.71171 77. RY*( 8) F 5 0.00003 2.23746 78. RY*( 9) F 5 0.00000 3.32582 79. RY*( 10) F 5 0.00001 1.90080 80. RY*( 1) F 6 0.00068 1.33068 81. RY*( 2) F 6 0.00064 1.54330 82. RY*( 3) F 6 0.00047 2.11578 83. RY*( 4) F 6 0.00021 1.50404 84. RY*( 5) F 6 0.00008 2.15040 85. RY*( 6) F 6 0.00005 1.69970 86. RY*( 7) F 6 0.00003 2.23746 87. RY*( 8) F 6 0.00002 1.71171 88. RY*( 9) F 6 0.00000 3.32582 89. RY*( 10) F 6 0.00001 1.90080 90. BD*( 1)Cl 1 - F 2 0.22304 0.15390 91(g),94(g),93(g),92(g) 37(g),60(v),63(v) 91. BD*( 1)Cl 1 - F 3 0.22304 0.15390 90(g),93(g),94(g),92(g) 37(g),60(v),63(v) 92. BD*( 1)Cl 1 - F 4 0.21994 0.10104 90(g),91(g),93(g),94(g) 38(g),69(g) 93. BD*( 1)Cl 1 - F 5 0.22304 0.15390 91(g),94(g),90(g),92(g) 37(g),60(v),63(v) 94. BD*( 1)Cl 1 - F 6 0.22304 0.15390 90(g),93(g),91(g),92(g) 37(g),60(v),63(v) ------------------------------- Total Lewis 60.80350 ( 98.0702%) Valence non-Lewis 1.11209 ( 1.7937%) Rydberg non-Lewis 0.08441 ( 0.1361%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-004|FOpt|RB3LYP|6-31G(d,p)|Cl1F5|JZ1201 8|24-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine pop=(full,nbo)||ClF5 optimisation||0,1|Cl,0.,0.,0.326 4042654|F,0.,1.6936855358,0.1954608353|F,-1.6936855358,0.,0.1954608353 |F,0.,0.,-1.3263527977|F,1.6936855358,0.,0.1954608353|F,0.,-1.69368553 58,0.1954608353||Version=EM64W-G09RevD.01|State=1-A1|HF=-958.983664|RM SD=8.722e-009|RMSF=2.839e-005|Dipole=0.,0.,0.3279763|Quadrupole=-1.138 8426,-1.1388426,2.2776852,0.,0.,0.|PG=C04V [C4(F1Cl1),2SGV(F2)]||@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 24 12:10:43 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\jz12018_clf5_optf_pop.chk" ----------------- ClF5 optimisation ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,0.3264042654 F,0,0.,1.6936855358,0.1954608353 F,0,-1.6936855358,0.,0.1954608353 F,0,0.,0.,-1.3263527977 F,0,1.6936855358,0.,0.1954608353 F,0,0.,-1.6936855358,0.1954608353 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) 1.6528 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) 89.6596 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 85.5791 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 89.6596 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 85.5791 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 89.6596 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 85.5791 calculate D2E/DX2 analytically ! ! A7 A(4,1,6) 85.5791 calculate D2E/DX2 analytically ! ! A8 A(5,1,6) 89.6596 calculate D2E/DX2 analytically ! ! A9 L(2,1,6,3,-1) 179.3191 calculate D2E/DX2 analytically ! ! A10 L(3,1,5,2,-1) 179.3191 calculate D2E/DX2 analytically ! ! A11 L(2,1,6,3,-2) 171.1844 calculate D2E/DX2 analytically ! ! A12 L(3,1,5,2,-2) 188.8156 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,4) -85.5922 calculate D2E/DX2 analytically ! ! D3 D(3,1,6,4) 85.5922 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,5) 85.5922 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 0.326404 2 9 0 0.000000 1.693686 0.195461 3 9 0 -1.693686 0.000000 0.195461 4 9 0 0.000000 0.000000 -1.326353 5 9 0 1.693686 0.000000 0.195461 6 9 0 0.000000 -1.693686 0.195461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.698740 0.000000 3 F 1.698740 2.395233 0.000000 4 F 1.652757 2.276947 2.276947 0.000000 5 F 1.698740 2.395233 3.387371 2.276947 0.000000 6 F 1.698740 3.387371 2.395233 2.276947 2.395233 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 0.315948 2 9 0 0.000000 1.693686 0.185005 3 9 0 -1.693686 0.000000 0.185005 4 9 0 0.000000 0.000000 -1.336809 5 9 0 1.693686 0.000000 0.185005 6 9 0 0.000000 -1.693686 0.185005 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3909213 3.3909213 2.3183262 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 411.8209612630 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\jz12018_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) = -958.983664047 A.U. after 1 cycles NFock= 1 Conv=0.28D-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 0.12962391D+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 7.14D-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= 9.33D-03 3.37D-02. 12 vectors produced by pass 4 Test12= 1.63D-14 8.33D-09 XBig12= 6.39D-05 2.66D-03. 12 vectors produced by pass 5 Test12= 1.63D-14 8.33D-09 XBig12= 8.90D-07 4.05D-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= 4.56D-14 6.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-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 -- -101.96242 -24.79143 -24.74124 -24.74124 -24.74123 Alpha occ. eigenvalues -- -24.74123 -9.82809 -7.59111 -7.59111 -7.58392 Alpha occ. eigenvalues -- -1.35500 -1.22826 -1.22417 -1.22417 -1.18772 Alpha occ. eigenvalues -- -0.93080 -0.65792 -0.65792 -0.65265 -0.50624 Alpha occ. eigenvalues -- -0.50624 -0.49492 -0.47911 -0.45596 -0.43559 Alpha occ. eigenvalues -- -0.43559 -0.43438 -0.42495 -0.42495 -0.40585 Alpha occ. eigenvalues -- -0.37274 Alpha virt. eigenvalues -- -0.16315 -0.08655 -0.08655 0.30518 0.36996 Alpha virt. eigenvalues -- 0.36996 0.44811 0.49980 0.55210 0.55210 Alpha virt. eigenvalues -- 0.74783 0.75436 1.02868 1.04959 1.09062 Alpha virt. eigenvalues -- 1.09062 1.09107 1.12110 1.12328 1.12328 Alpha virt. eigenvalues -- 1.17107 1.24792 1.24792 1.27852 1.36305 Alpha virt. eigenvalues -- 1.40036 1.40036 1.44669 1.46920 1.70949 Alpha virt. eigenvalues -- 1.71553 1.71553 1.73270 1.79431 1.79431 Alpha virt. eigenvalues -- 1.81388 1.82008 1.82523 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87750 1.88942 1.88942 1.93284 1.93575 Alpha virt. eigenvalues -- 1.95421 1.95503 1.95836 1.95836 2.04476 Alpha virt. eigenvalues -- 2.07054 2.07054 2.24820 2.24820 2.57241 Alpha virt. eigenvalues -- 2.70790 2.88154 3.79150 3.83210 4.32124 Alpha virt. eigenvalues -- 4.32124 4.38083 6.41141 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (E)--O Eigenvalues -- -101.96242 -24.79143 -24.74124 -24.74124 -24.74123 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 -0.00125 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 0.00000 66 2S -0.00016 0.00010 0.01014 -0.00975 0.00000 67 2PX -0.00002 -0.00002 -0.00029 0.00022 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 69 2PZ 0.00002 -0.00004 0.00002 -0.00003 0.00000 70 3S 0.00077 -0.00019 0.00649 -0.00757 0.00000 71 3PX -0.00025 0.00007 0.00024 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 73 3PZ -0.00007 0.00017 0.00002 0.00003 0.00000 74 4XX -0.00017 0.00002 -0.00389 0.00412 0.00000 75 4YY -0.00011 0.00009 -0.00381 0.00398 0.00000 76 4ZZ -0.00013 -0.00001 -0.00372 0.00408 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00008 78 4XZ 0.00003 -0.00011 0.00000 -0.00002 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 80 6 F 1S -0.00004 0.00001 0.49657 0.49650 -0.70209 81 2S -0.00016 0.00010 0.01014 0.00975 -0.01340 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00002 0.00002 0.00029 0.00022 -0.00028 84 2PZ 0.00002 -0.00004 0.00002 0.00003 -0.00002 85 3S 0.00077 -0.00019 0.00649 0.00757 -0.01217 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00025 -0.00007 -0.00024 0.00000 -0.00031 88 3PZ -0.00007 0.00017 0.00002 -0.00003 -0.00004 89 4XX -0.00011 0.00009 -0.00381 -0.00398 0.00601 90 4YY -0.00017 0.00002 -0.00389 -0.00412 0.00600 91 4ZZ -0.00013 -0.00001 -0.00372 -0.00408 0.00601 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 -0.00003 0.00011 0.00000 -0.00002 -0.00001 6 7 8 9 10 (E)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -24.74123 -9.82809 -7.59111 -7.59111 -7.58392 1 1 Cl 1S 0.00000 -0.28488 0.00000 0.00000 -0.00509 2 2S 0.00000 1.02375 0.00000 0.00000 0.01946 3 2PX 0.00012 0.00000 0.99113 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99113 0.00000 5 2PZ 0.00000 -0.01733 0.00000 0.00000 0.99127 6 3S 0.00000 0.06661 0.00000 0.00000 0.00170 7 3PX -0.00022 0.00000 0.02868 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02868 0.00000 9 3PZ 0.00000 -0.00220 0.00000 0.00000 0.02750 10 4S 0.00000 -0.01583 0.00000 0.00000 -0.01038 11 4PX 0.00140 0.00000 -0.00507 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00507 0.00000 13 4PZ 0.00000 0.00305 0.00000 0.00000 -0.00216 14 5XX 0.00000 -0.01283 0.00000 0.00000 0.00156 15 5YY 0.00000 -0.01283 0.00000 0.00000 0.00156 16 5ZZ 0.00000 -0.01349 0.00000 0.00000 -0.00239 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00005 0.00000 -0.00147 0.00000 0.00000 19 5YZ 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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 0.00004 94 4YZ 0.00000 0.00000 0.00000 0.00136 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 1.70750 7 3PX 0.87461 8 3PY 0.87461 9 3PZ 1.05227 10 4S 0.17843 11 4PX 0.08357 12 4PY 0.08357 13 4PZ 0.22001 14 5XX 0.05754 15 5YY 0.05754 16 5ZZ 0.05792 17 5XY 0.04562 18 5XZ 0.03694 19 5YZ 0.03694 20 2 F 1S 1.99336 21 2S 0.95817 22 2PX 1.18910 23 2PY 0.87849 24 2PZ 1.18610 25 3S 1.00945 26 3PX 0.75263 27 3PY 0.58171 28 3PZ 0.75221 29 4XX 0.00302 30 4YY 0.03571 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 0.87849 38 2PY 1.18910 39 2PZ 1.18610 40 3S 1.00945 41 3PX 0.58171 42 3PY 0.75263 43 3PZ 0.75221 44 4XX 0.03571 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 0.96914 52 2PX 1.21974 53 2PY 1.21974 54 2PZ 0.80357 55 3S 1.00462 56 3PX 0.74234 57 3PY 0.74234 58 3PZ 0.52490 59 4XX 0.00340 60 4YY 0.00340 61 4ZZ 0.04002 62 4XY 0.00030 63 4XZ 0.00428 64 4YZ 0.00428 65 5 F 1S 1.99336 66 2S 0.95817 67 2PX 0.87849 68 2PY 1.18910 69 2PZ 1.18610 70 3S 1.00945 71 3PX 0.58171 72 3PY 0.75263 73 3PZ 0.75221 74 4XX 0.03571 75 4YY 0.00302 76 4ZZ 0.00330 77 4XY 0.00345 78 4XZ 0.00332 79 4YZ 0.00014 80 6 F 1S 1.99336 81 2S 0.95817 82 2PX 1.18910 83 2PY 0.87849 84 2PZ 1.18610 85 3S 1.00945 86 3PX 0.75263 87 3PY 0.58171 88 3PZ 0.75221 89 4XX 0.00302 90 4YY 0.03571 91 4ZZ 0.00330 92 4XY 0.00345 93 4XZ 0.00014 94 4YZ 0.00332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 14.945996 0.067287 0.067287 0.108658 0.067287 0.067287 2 F 0.067287 9.323410 -0.009218 -0.023153 -0.009218 0.001062 3 F 0.067287 -0.009218 9.323410 -0.023153 0.001062 -0.009218 4 F 0.108658 -0.023153 -0.023153 9.259474 -0.023153 -0.023153 5 F 0.067287 -0.009218 0.001062 -0.023153 9.323410 -0.009218 6 F 0.067287 0.001062 -0.009218 -0.023153 -0.009218 9.323410 Mulliken charges: 1 1 Cl 1.676196 2 F -0.350169 3 F -0.350169 4 F -0.275519 5 F -0.350169 6 F -0.350169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.676196 2 F -0.350169 3 F -0.350169 4 F -0.275519 5 F -0.350169 6 F -0.350169 APT charges: 1 1 Cl 2.566340 2 F -0.548010 3 F -0.548010 4 F -0.374299 5 F -0.548010 6 F -0.548010 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 2.566340 2 F -0.548010 3 F -0.548010 4 F -0.374299 5 F -0.548010 6 F -0.548010 Electronic spatial extent (au): = 519.9161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8336 Tot= 0.8336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8529 YY= -38.8529 ZZ= -34.2575 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5318 YY= -1.5318 ZZ= 3.0636 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1228 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5830 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5830 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.1954 YYYY= -190.1954 ZZZZ= -78.3498 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.9979 XXZZ= -44.7756 YYZZ= -44.7756 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.118209612630D+02 E-N=-3.103784069560D+03 KE= 9.542033946749D+02 Symmetry A1 KE= 6.444755392723D+02 Symmetry A2 KE= 1.273655736075D+01 Symmetry B1 KE= 1.484956490209D+02 Symmetry B2 KE= 1.484956490209D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.962421 136.913406 2 (A1)--O -24.791426 37.083972 3 (A1)--O -24.741237 37.087459 4 (B2)--O -24.741237 37.084371 5 (E)--O -24.741234 37.081528 6 (E)--O -24.741234 37.081528 7 (A1)--O -9.828093 21.595212 8 (E)--O -7.591109 20.556797 9 (E)--O -7.591109 20.556797 10 (A1)--O -7.583922 20.567503 11 (A1)--O -1.355000 3.197185 12 (A1)--O -1.228257 3.907567 13 (E)--O -1.224172 3.713518 14 (E)--O -1.224172 3.713518 15 (B2)--O -1.187719 4.019239 16 (A1)--O -0.930804 4.303189 17 (E)--O -0.657924 3.093382 18 (E)--O -0.657924 3.093382 19 (A1)--O -0.652649 2.965792 20 (E)--O -0.506238 3.007766 21 (E)--O -0.506238 3.007766 22 (B1)--O -0.494925 2.823148 23 (B2)--O -0.479106 3.234455 24 (A1)--O -0.455958 3.212351 25 (E)--O -0.435593 3.302257 26 (E)--O -0.435593 3.302257 27 (B2)--O -0.434376 3.314117 28 (E)--O -0.424947 3.492577 29 (E)--O -0.424947 3.492577 30 (A2)--O -0.405853 3.545131 31 (A1)--O -0.372744 3.751950 32 (A1)--V -0.163150 4.556380 33 (E)--V -0.086555 4.688897 34 (E)--V -0.086555 4.688897 35 (A1)--V 0.305179 2.393521 36 (E)--V 0.369962 2.153935 37 (E)--V 0.369962 2.153935 38 (A1)--V 0.448109 2.226986 39 (B1)--V 0.499804 3.058755 40 (E)--V 0.552096 3.029182 41 (E)--V 0.552096 3.029182 42 (A1)--V 0.747834 3.295452 43 (B2)--V 0.754363 3.492020 44 (B2)--V 1.028676 3.183510 45 (A1)--V 1.049592 3.431579 46 (E)--V 1.090617 4.206192 47 (E)--V 1.090617 4.206192 48 (B1)--V 1.091072 4.189252 49 (A1)--V 1.121103 4.338058 50 (E)--V 1.123285 4.014951 51 (E)--V 1.123285 4.014951 52 (B2)--V 1.171071 4.510133 53 (E)--V 1.247921 4.385628 54 (E)--V 1.247921 4.385628 55 (A1)--V 1.278523 4.151121 56 (A2)--V 1.363047 4.482902 57 (E)--V 1.400365 4.207890 58 (E)--V 1.400365 4.207890 59 (B2)--V 1.446694 3.399144 60 (A1)--V 1.469201 3.341382 61 (B2)--V 1.709491 2.828652 62 (E)--V 1.715528 2.792673 63 (E)--V 1.715528 2.792673 64 (B1)--V 1.732701 2.754159 65 (E)--V 1.794309 2.997591 66 (E)--V 1.794309 2.997591 67 (A1)--V 1.813878 2.923040 68 (B1)--V 1.820082 2.842674 69 (A2)--V 1.825233 2.826751 70 (E)--V 1.843947 3.219650 71 (E)--V 1.843947 3.219650 72 (B2)--V 1.877498 3.095165 73 (E)--V 1.889415 3.280098 74 (E)--V 1.889415 3.280098 75 (A2)--V 1.932838 3.309863 76 (B1)--V 1.935750 3.211391 77 (B2)--V 1.954206 3.196507 78 (A1)--V 1.955030 3.673653 79 (E)--V 1.958362 3.219665 80 (E)--V 1.958362 3.219665 81 (A1)--V 2.044755 4.920432 82 (E)--V 2.070538 3.695179 83 (E)--V 2.070538 3.695179 84 (E)--V 2.248197 5.331150 85 (E)--V 2.248197 5.331150 86 (A1)--V 2.572410 5.508849 87 (B2)--V 2.707905 5.214610 88 (A1)--V 2.881538 6.826100 89 (B2)--V 3.791499 10.850724 90 (A1)--V 3.832104 10.841556 91 (E)--V 4.321242 12.507695 92 (E)--V 4.321242 12.507695 93 (A1)--V 4.380830 13.801041 94 (A1)--V 6.411410 16.815474 Total kinetic energy from orbitals= 9.542033946749D+02 Exact polarizability: 33.246 0.000 33.246 0.000 0.000 20.259 Approx polarizability: 67.330 0.000 67.330 0.000 0.000 33.057 ******************************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: ClF5 optimisation 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 -101.19691 2 Cl 1 S Cor( 2S) 1.99995 -10.50830 3 Cl 1 S Val( 3S) 1.81008 -0.99264 4 Cl 1 S Ryd( 4S) 0.01213 1.08455 5 Cl 1 S Ryd( 5S) 0.00001 4.14096 6 Cl 1 px Cor( 2p) 1.99998 -7.58696 7 Cl 1 px Val( 3p) 0.90817 -0.42673 8 Cl 1 px Ryd( 4p) 0.00836 0.51224 9 Cl 1 py Cor( 2p) 1.99998 -7.58696 10 Cl 1 py Val( 3p) 0.90817 -0.42673 11 Cl 1 py Ryd( 4p) 0.00836 0.51224 12 Cl 1 pz Cor( 2p) 1.99998 -7.58112 13 Cl 1 pz Val( 3p) 1.21713 -0.46685 14 Cl 1 pz Ryd( 4p) 0.01219 0.40668 15 Cl 1 dxy Ryd( 3d) 0.01842 0.64205 16 Cl 1 dxz Ryd( 3d) 0.01498 0.64825 17 Cl 1 dyz Ryd( 3d) 0.01498 0.64825 18 Cl 1 dx2y2 Ryd( 3d) 0.03543 0.83346 19 Cl 1 dz2 Ryd( 3d) 0.03302 0.81143 20 F 2 S Cor( 1S) 1.99999 -24.56884 21 F 2 S Val( 2S) 1.95549 -1.30870 22 F 2 S Ryd( 3S) 0.00079 1.35292 23 F 2 S Ryd( 4S) 0.00020 3.49673 24 F 2 px Val( 2p) 1.96165 -0.43811 25 F 2 px Ryd( 3p) 0.00049 1.29191 26 F 2 py Val( 2p) 1.53159 -0.44221 27 F 2 py Ryd( 3p) 0.00041 2.51287 28 F 2 pz Val( 2p) 1.95958 -0.43900 29 F 2 pz Ryd( 3p) 0.00019 1.32017 30 F 2 dxy Ryd( 3d) 0.00162 1.85520 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 2.08509 34 F 2 dz2 Ryd( 3d) 0.00065 1.92593 35 F 3 S Cor( 1S) 1.99999 -24.56884 36 F 3 S Val( 2S) 1.95549 -1.30870 37 F 3 S Ryd( 3S) 0.00079 1.35292 38 F 3 S Ryd( 4S) 0.00020 3.49673 39 F 3 px Val( 2p) 1.53159 -0.44221 40 F 3 px Ryd( 3p) 0.00041 2.51287 41 F 3 py Val( 2p) 1.96165 -0.43811 42 F 3 py Ryd( 3p) 0.00049 1.29191 43 F 3 pz Val( 2p) 1.95958 -0.43900 44 F 3 pz Ryd( 3p) 0.00019 1.32017 45 F 3 dxy Ryd( 3d) 0.00162 1.85520 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 2.08509 49 F 3 dz2 Ryd( 3d) 0.00065 1.92593 50 F 4 S Cor( 1S) 1.99998 -24.61488 51 F 4 S Val( 2S) 1.95707 -1.35424 52 F 4 S Ryd( 3S) 0.00422 1.25065 53 F 4 S Ryd( 4S) 0.00008 3.47561 54 F 4 px Val( 2p) 1.97219 -0.48029 55 F 4 px Ryd( 3p) 0.00063 1.26483 56 F 4 py Val( 2p) 1.97219 -0.48029 57 F 4 py Ryd( 3p) 0.00063 1.26483 58 F 4 pz Val( 2p) 1.42069 -0.48298 59 F 4 pz Ryd( 3p) 0.00025 3.01502 60 F 4 dxy Ryd( 3d) 0.00007 1.77214 61 F 4 dxz Ryd( 3d) 0.00193 1.83495 62 F 4 dyz Ryd( 3d) 0.00193 1.83495 63 F 4 dx2y2 Ryd( 3d) 0.00008 1.84110 64 F 4 dz2 Ryd( 3d) 0.00274 2.18268 65 F 5 S Cor( 1S) 1.99999 -24.56884 66 F 5 S Val( 2S) 1.95549 -1.30870 67 F 5 S Ryd( 3S) 0.00079 1.35292 68 F 5 S Ryd( 4S) 0.00020 3.49673 69 F 5 px Val( 2p) 1.53159 -0.44221 70 F 5 px Ryd( 3p) 0.00041 2.51287 71 F 5 py Val( 2p) 1.96165 -0.43811 72 F 5 py Ryd( 3p) 0.00049 1.29191 73 F 5 pz Val( 2p) 1.95958 -0.43900 74 F 5 pz Ryd( 3p) 0.00019 1.32017 75 F 5 dxy Ryd( 3d) 0.00162 1.85520 76 F 5 dxz Ryd( 3d) 0.00154 1.86698 77 F 5 dyz Ryd( 3d) 0.00004 1.80646 78 F 5 dx2y2 Ryd( 3d) 0.00178 2.08509 79 F 5 dz2 Ryd( 3d) 0.00065 1.92593 80 F 6 S Cor( 1S) 1.99999 -24.56884 81 F 6 S Val( 2S) 1.95549 -1.30870 82 F 6 S Ryd( 3S) 0.00079 1.35292 83 F 6 S Ryd( 4S) 0.00020 3.49673 84 F 6 px Val( 2p) 1.96165 -0.43811 85 F 6 px Ryd( 3p) 0.00049 1.29191 86 F 6 py Val( 2p) 1.53159 -0.44221 87 F 6 py Ryd( 3p) 0.00041 2.51287 88 F 6 pz Val( 2p) 1.95958 -0.43900 89 F 6 pz Ryd( 3p) 0.00019 1.32017 90 F 6 dxy Ryd( 3d) 0.00162 1.85520 91 F 6 dxz Ryd( 3d) 0.00004 1.80646 92 F 6 dyz Ryd( 3d) 0.00154 1.86698 93 F 6 dx2y2 Ryd( 3d) 0.00178 2.08509 94 F 6 dz2 Ryd( 3d) 0.00065 1.92593 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.99867 9.99988 4.84356 0.15789 15.00133 F 2 -0.41600 1.99999 7.40831 0.00770 9.41600 F 3 -0.41600 1.99999 7.40831 0.00770 9.41600 F 4 -0.33468 1.99998 7.32212 0.01257 9.33468 F 5 -0.41600 1.99999 7.40831 0.00770 9.41600 F 6 -0.41600 1.99999 7.40831 0.00770 9.41600 ======================================================================= * Total * 0.00000 19.99980 41.79892 0.20128 62.00000 Natural Population -------------------------------------------------------- Core 19.99980 ( 99.9990% of 20) Valence 41.79892 ( 99.5212% of 42) Natural Minimal Basis 61.79872 ( 99.6754% of 62) Natural Rydberg Basis 0.20128 ( 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 60.80350 1.19650 10 5 0 16 5 5 0.12 2(2) 1.90 60.80350 1.19650 10 5 0 16 5 5 0.12 3(1) 1.80 60.80350 1.19650 10 5 0 16 1 5 0.12 4(2) 1.80 60.80350 1.19650 10 5 0 16 1 5 0.12 5(1) 1.70 60.80350 1.19650 10 5 0 16 0 5 0.12 6(2) 1.70 60.80350 1.19650 10 5 0 16 0 5 0.12 7(1) 1.60 60.80350 1.19650 10 5 0 16 0 5 0.12 8(2) 1.60 60.80350 1.19650 10 5 0 16 0 5 0.12 9(1) 1.50 60.80350 1.19650 10 5 0 16 0 5 0.12 10(2) 1.50 60.80350 1.19650 10 5 0 16 0 5 0.12 11(1) 1.90 60.80350 1.19650 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 40.80370 ( 97.152% of 42) ================== ============================ Total Lewis 60.80350 ( 98.070% of 62) ----------------------------------------------------- Valence non-Lewis 1.11209 ( 1.794% of 62) Rydberg non-Lewis 0.08441 ( 0.136% of 62) ================== ============================ Total non-Lewis 1.19650 ( 1.930% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.84598) BD ( 1)Cl 1 - F 2 ( 21.70%) 0.4659*Cl 1 s( 3.75%)p15.85( 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 0.2725 0.1462 0.0000 0.0000 0.0269 0.5000 0.3418 ( 78.30%) 0.8849* 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 -0.0199 -0.0015 0.0000 0.0000 0.0008 0.0337 0.0204 2. (1.84598) BD ( 1)Cl 1 - F 3 ( 21.70%) 0.4659*Cl 1 s( 3.75%)p15.85( 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 -0.2725 -0.1462 0.0000 0.0269 0.0000 0.5000 -0.3418 ( 78.30%) 0.8849* 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 0.0199 0.0015 0.0000 0.0008 0.0000 0.0337 -0.0204 3. (1.79560) BD ( 1)Cl 1 - F 4 ( 26.21%) 0.5120*Cl 1 s( 11.01%)p 5.10( 56.12%)d 2.98( 32.87%) 0.0000 0.0000 0.3206 0.0855 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7091 0.2417 0.0000 0.0000 0.0000 0.0000 0.5733 ( 73.79%) 0.8590* F 4 s( 6.57%)p14.20( 93.24%)d 0.03( 0.19%) 0.0000 0.2561 -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 ( 21.70%) 0.4659*Cl 1 s( 3.75%)p15.85( 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 0.2725 0.1462 0.0000 0.0269 0.0000 -0.5000 0.3418 ( 78.30%) 0.8849* F 5 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 -0.0199 -0.0015 0.0000 0.0008 0.0000 -0.0337 0.0204 5. (1.84598) BD ( 1)Cl 1 - F 6 ( 21.70%) 0.4659*Cl 1 s( 3.75%)p15.85( 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 -0.2725 -0.1462 0.0000 0.0000 0.0269 -0.5000 -0.3418 ( 78.30%) 0.8849* F 6 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 0.0199 0.0015 0.0000 0.0000 0.0008 -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 -0.2348 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( 4.83%)p19.67( 95.10%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0000 0.0000 0.0849 0.0027 0.9715 -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 -0.2348 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( 4.83%)p19.67( 95.10%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 -0.0849 -0.0027 0.0000 0.0000 0.9715 -0.0024 0.0000 0.0260 0.0000 -0.0012 0.0032 23. (1.99773) LP ( 1) F 4 s( 93.42%)p 0.07( 6.58%)d 0.00( 0.00%) 0.0000 0.9666 -0.0013 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.2564 0.0005 0.0000 0.0000 0.0000 0.0000 0.0020 24. (1.97391) 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. (1.97391) 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 0.2706 -0.0016 0.0000 0.0000 -0.2348 0.0007 0.0000 0.0060 0.0000 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 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 -0.0268 0.0000 0.0022 0.0000 0.0000 28. (1.95906) LP ( 3) F 5 s( 4.83%)p19.67( 95.10%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0849 0.0027 0.0000 0.0000 0.9715 -0.0024 0.0000 -0.0260 0.0000 -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 0.0000 0.0000 -0.2706 0.0016 -0.2348 0.0007 0.0000 0.0000 -0.0060 -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 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0268 0.0022 0.0000 0.0000 0.0000 31. (1.95906) LP ( 3) F 6 s( 4.83%)p19.67( 95.10%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0000 0.0000 -0.0849 -0.0027 0.9715 -0.0024 0.0000 0.0000 0.0260 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( 13.01%)d 6.68( 86.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.3573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9327 0.0000 0.0000 0.0000 34. (0.01492) RY*( 3)Cl 1 s( 0.00%)p 1.00( 13.01%)d 6.68( 86.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.3573 0.0000 0.0000 0.0000 0.0000 0.0000 0.9327 0.0000 0.0000 35. (0.00725) RY*( 4)Cl 1 s( 0.00%)p 1.00( 87.13%)d 0.15( 12.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9332 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3587 0.0000 0.0000 36. (0.00725) RY*( 5)Cl 1 s( 0.00%)p 1.00( 87.13%)d 0.15( 12.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3587 0.0000 0.0000 0.0000 37. (0.00595) RY*( 6)Cl 1 s( 26.73%)p 2.57( 68.77%)d 0.17( 4.51%) 0.0000 0.0000 0.0286 0.5159 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0357 -0.8285 0.0000 0.0000 0.0000 0.0000 0.2123 38. (0.00037) RY*( 7)Cl 1 s( 67.09%)p 0.26( 17.32%)d 0.23( 15.59%) 0.0000 0.0000 0.0143 0.8093 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0760 0.4092 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( 84.05%)p 0.11( 9.15%)d 0.08( 6.80%) 0.0000 0.0039 0.8803 -0.2561 0.0000 0.0000 -0.0049 0.3014 -0.0020 0.0257 0.0000 0.0000 -0.0636 0.2117 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( 32.20%)p 1.26( 40.53%)d 0.85( 27.27%) 0.0000 0.0005 0.3238 0.4660 0.0000 0.0000 0.0014 -0.6339 0.0146 -0.0572 0.0000 0.0000 0.4588 0.2480 0.0262 43. (0.00021) RY*( 4) F 2 s( 3.10%)p25.54( 79.08%)d 5.76( 17.82%) 0.0000 -0.0016 0.0623 0.1645 0.0000 0.0000 0.0056 -0.1389 -0.0053 0.8783 0.0000 0.0000 -0.3296 0.0933 -0.2467 44. (0.00008) RY*( 5) F 2 s( 27.78%)p 0.02( 0.65%)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( 12.99%)p 0.46( 5.99%)d 6.23( 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( 35.85%)p 1.32( 47.46%)d 0.47( 16.69%) 49. (0.00001) RY*(10) F 2 s( 4.04%)p 4.30( 17.35%)d19.46( 78.61%) 50. (0.00068) RY*( 1) F 3 s( 84.05%)p 0.11( 9.15%)d 0.08( 6.80%) 0.0000 0.0039 0.8803 -0.2561 0.0049 -0.3014 0.0000 0.0000 -0.0020 0.0257 0.0000 0.0636 0.0000 -0.2117 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( 32.20%)p 1.26( 40.53%)d 0.85( 27.27%) 0.0000 0.0005 0.3238 0.4660 -0.0014 0.6339 0.0000 0.0000 0.0146 -0.0572 0.0000 -0.4588 0.0000 -0.2480 0.0262 53. (0.00021) RY*( 4) F 3 s( 3.10%)p25.54( 79.08%)d 5.76( 17.82%) 0.0000 -0.0016 0.0623 0.1645 -0.0056 0.1389 0.0000 0.0000 -0.0053 0.8783 0.0000 0.3296 0.0000 -0.0933 -0.2467 54. (0.00008) RY*( 5) F 3 s( 27.78%)p 0.02( 0.65%)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( 12.99%)p 0.46( 5.99%)d 6.23( 81.01%) 58. (0.00000) RY*( 9) F 3 s( 35.85%)p 1.32( 47.46%)d 0.47( 16.69%) 59. (0.00001) RY*(10) F 3 s( 4.04%)p 4.30( 17.35%)d19.46( 78.61%) 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 -0.0324 61. (0.00077) RY*( 2) F 4 s( 0.00%)p 1.00( 76.72%)d 0.30( 23.28%) 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8758 0.0000 0.0000 0.0000 0.0000 0.0000 0.4825 0.0000 0.0000 0.0000 62. (0.00077) RY*( 3) F 4 s( 0.00%)p 1.00( 76.72%)d 0.30( 23.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8758 0.0000 0.0000 0.0000 0.0000 0.4825 0.0000 0.0000 63. (0.00019) RY*( 4) F 4 s( 30.12%)p 1.62( 48.72%)d 0.70( 21.16%) 0.0000 -0.0080 0.0161 0.5485 0.0000 0.0000 0.0000 0.0000 -0.0266 0.6975 0.0000 0.0000 0.0000 0.0000 0.4600 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( 23.37%)d 3.28( 76.63%) 67. (0.00006) RY*( 8) F 4 s( 0.00%)p 1.00( 23.37%)d 3.28( 76.63%) 68. (0.00001) RY*( 9) F 4 s( 62.03%)p 0.61( 37.97%)d 0.00( 0.00%) 69. (0.00002) RY*(10) F 4 s( 7.98%)p 1.69( 13.48%)d 9.84( 78.54%) 70. (0.00068) RY*( 1) F 5 s( 84.05%)p 0.11( 9.15%)d 0.08( 6.80%) 0.0000 0.0039 0.8803 -0.2561 -0.0049 0.3014 0.0000 0.0000 -0.0020 0.0257 0.0000 -0.0636 0.0000 -0.2117 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 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 -0.5463 0.0000 -0.0338 0.0000 0.0000 72. (0.00047) RY*( 3) F 5 s( 32.20%)p 1.26( 40.53%)d 0.85( 27.27%) 0.0000 0.0005 0.3238 0.4660 0.0014 -0.6339 0.0000 0.0000 0.0146 -0.0572 0.0000 0.4588 0.0000 -0.2480 0.0262 73. (0.00021) RY*( 4) F 5 s( 3.10%)p25.54( 79.08%)d 5.76( 17.82%) 0.0000 -0.0016 0.0623 0.1645 0.0056 -0.1389 0.0000 0.0000 -0.0053 0.8783 0.0000 -0.3296 0.0000 -0.0933 -0.2467 74. (0.00008) RY*( 5) F 5 s( 27.78%)p 0.02( 0.65%)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. (0.00002) RY*( 7) F 5 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 77. (0.00003) RY*( 8) F 5 s( 12.99%)p 0.46( 5.99%)d 6.23( 81.01%) 78. (0.00000) RY*( 9) F 5 s( 35.85%)p 1.32( 47.46%)d 0.47( 16.69%) 79. (0.00001) RY*(10) F 5 s( 4.04%)p 4.30( 17.35%)d19.46( 78.61%) 80. (0.00068) RY*( 1) F 6 s( 84.05%)p 0.11( 9.15%)d 0.08( 6.80%) 0.0000 0.0039 0.8803 -0.2561 0.0000 0.0000 0.0049 -0.3014 -0.0020 0.0257 0.0000 0.0000 0.0636 0.2117 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 -0.0111 0.8368 0.0000 0.0000 0.0000 0.0000 0.5463 -0.0338 0.0000 0.0000 0.0000 82. (0.00047) RY*( 3) F 6 s( 32.20%)p 1.26( 40.53%)d 0.85( 27.27%) 0.0000 0.0005 0.3238 0.4660 0.0000 0.0000 -0.0014 0.6339 0.0146 -0.0572 0.0000 0.0000 -0.4588 0.2480 0.0262 83. (0.00021) RY*( 4) F 6 s( 3.10%)p25.54( 79.08%)d 5.76( 17.82%) 0.0000 -0.0016 0.0623 0.1645 0.0000 0.0000 -0.0056 0.1389 -0.0053 0.8783 0.0000 0.0000 0.3296 0.0933 -0.2467 84. (0.00008) RY*( 5) F 6 s( 27.78%)p 0.02( 0.65%)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. (0.00003) RY*( 7) F 6 s( 12.99%)p 0.46( 5.99%)d 6.23( 81.01%) 87. (0.00002) RY*( 8) F 6 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 88. (0.00000) RY*( 9) F 6 s( 35.85%)p 1.32( 47.46%)d 0.47( 16.69%) 89. (0.00001) RY*(10) F 6 s( 4.04%)p 4.30( 17.35%)d19.46( 78.61%) 90. (0.22304) BD*( 1)Cl 1 - F 2 ( 78.30%) 0.8849*Cl 1 s( 3.75%)p15.85( 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 0.2725 0.1462 0.0000 0.0000 0.0269 0.5000 0.3418 ( 21.70%) -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 -0.0199 -0.0015 0.0000 0.0000 0.0008 0.0337 0.0204 91. (0.22304) BD*( 1)Cl 1 - F 3 ( 78.30%) 0.8849*Cl 1 s( 3.75%)p15.85( 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 -0.2725 -0.1462 0.0000 0.0269 0.0000 0.5000 -0.3418 ( 21.70%) -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 0.0199 0.0015 0.0000 0.0008 0.0000 0.0337 -0.0204 92. (0.21994) BD*( 1)Cl 1 - F 4 ( 73.79%) 0.8590*Cl 1 s( 11.01%)p 5.10( 56.12%)d 2.98( 32.87%) 0.0000 0.0000 0.3206 0.0855 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7091 0.2417 0.0000 0.0000 0.0000 0.0000 0.5733 ( 26.21%) -0.5120* F 4 s( 6.57%)p14.20( 93.24%)d 0.03( 0.19%) 0.0000 0.2561 -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. (0.22304) BD*( 1)Cl 1 - F 5 ( 78.30%) 0.8849*Cl 1 s( 3.75%)p15.85( 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 0.2725 0.1462 0.0000 0.0269 0.0000 -0.5000 0.3418 ( 21.70%) -0.4659* F 5 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 0.9581 0.0094 0.0000 0.0000 -0.0199 -0.0015 0.0000 0.0008 0.0000 -0.0337 0.0204 94. (0.22304) BD*( 1)Cl 1 - F 6 ( 78.30%) 0.8849*Cl 1 s( 3.75%)p15.85( 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 -0.2725 -0.1462 0.0000 0.0000 0.0269 -0.5000 -0.3418 ( 21.70%) -0.4659* F 6 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 0.0000 0.0000 0.9581 0.0094 0.0199 0.0015 0.0000 0.0000 0.0008 -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 0.0 121.7 0.0 27.2 88.7 180.0 3.2 5. BD ( 1)Cl 1 - F 6 94.4 270.0 121.7 270.0 27.2 88.7 90.0 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 90.0 -- -- -- -- 28. LP ( 3) F 5 -- -- 5.2 0.0 -- -- -- -- 30. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 3) F 6 -- -- 5.2 270.0 -- -- -- -- 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 0.0 121.7 0.0 27.2 88.7 180.0 3.2 94. BD*( 1)Cl 1 - F 6 94.4 270.0 121.7 270.0 27.2 88.7 90.0 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 30.02 0.74 0.135 1. BD ( 1)Cl 1 - F 2 / 93. BD*( 1)Cl 1 - F 5 8.39 0.80 0.074 1. BD ( 1)Cl 1 - F 2 / 94. BD*( 1)Cl 1 - F 6 94.78 0.80 0.249 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 30.02 0.74 0.135 2. BD ( 1)Cl 1 - F 3 / 93. BD*( 1)Cl 1 - F 5 94.78 0.80 0.249 2. BD ( 1)Cl 1 - F 3 / 94. BD*( 1)Cl 1 - F 6 8.39 0.80 0.074 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 1.96 0.098 3. BD ( 1)Cl 1 - F 4 / 63. RY*( 4) F 4 2.40 3.31 0.084 3. BD ( 1)Cl 1 - F 4 / 68. RY*( 9) F 4 1.28 4.83 0.074 3. BD ( 1)Cl 1 - F 4 / 90. BD*( 1)Cl 1 - F 2 44.22 0.87 0.176 3. BD ( 1)Cl 1 - F 4 / 91. BD*( 1)Cl 1 - F 3 44.22 0.87 0.176 3. BD ( 1)Cl 1 - F 4 / 92. BD*( 1)Cl 1 - F 4 6.23 0.81 0.064 3. BD ( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 5 44.22 0.87 0.176 3. BD ( 1)Cl 1 - F 4 / 94. BD*( 1)Cl 1 - F 6 44.22 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 8.39 0.80 0.074 4. BD ( 1)Cl 1 - F 5 / 91. BD*( 1)Cl 1 - F 3 94.78 0.80 0.249 4. BD ( 1)Cl 1 - F 5 / 92. BD*( 1)Cl 1 - F 4 30.02 0.74 0.135 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 94.78 0.80 0.249 5. BD ( 1)Cl 1 - F 6 / 91. BD*( 1)Cl 1 - F 3 8.39 0.80 0.074 5. BD ( 1)Cl 1 - F 6 / 92. BD*( 1)Cl 1 - F 4 30.02 0.74 0.135 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 / 94. BD*( 1)Cl 1 - F 6 1.92 24.72 0.206 12. CR ( 1) F 3 / 93. BD*( 1)Cl 1 - F 5 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 / 91. BD*( 1)Cl 1 - F 3 1.92 24.72 0.206 15. CR ( 1) F 6 / 90. BD*( 1)Cl 1 - F 2 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 / 94. BD*( 1)Cl 1 - F 6 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 / 93. BD*( 1)Cl 1 - F 5 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 / 94. BD*( 1)Cl 1 - F 6 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 / 93. BD*( 1)Cl 1 - F 5 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 / 94. BD*( 1)Cl 1 - F 6 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 / 93. BD*( 1)Cl 1 - F 5 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 0.043 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 / 93. BD*( 1)Cl 1 - F 5 2.39 0.64 0.037 25. LP ( 3) F 4 / 34. RY*( 3)Cl 1 2.11 1.07 0.043 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 / 94. BD*( 1)Cl 1 - F 6 2.39 0.64 0.037 26. LP ( 1) F 5 / 36. RY*( 5)Cl 1 2.10 1.76 0.054 26. LP ( 1) F 5 / 91. BD*( 1)Cl 1 - F 3 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 / 90. BD*( 1)Cl 1 - F 2 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 / 33. RY*( 2)Cl 1 3.42 1.07 0.054 28. LP ( 3) F 5 / 91. BD*( 1)Cl 1 - F 3 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 / 35. RY*( 4)Cl 1 2.10 1.76 0.054 29. LP ( 1) F 6 / 90. BD*( 1)Cl 1 - F 2 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 / 91. BD*( 1)Cl 1 - F 3 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 / 34. RY*( 3)Cl 1 3.42 1.07 0.054 31. LP ( 3) F 6 / 90. BD*( 1)Cl 1 - F 2 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 1.89 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 1.89 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 4.10 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 2 168.24 0.05 0.179 92. BD*( 1)Cl 1 - F 4 / 91. BD*( 1)Cl 1 - F 3 168.24 0.05 0.179 92. BD*( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 5 168.24 0.05 0.179 92. BD*( 1)Cl 1 - F 4 / 94. BD*( 1)Cl 1 - F 6 168.24 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 1.89 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 1.89 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 -0.64117 94(g),92(g),91(g),93(g) 90(g),60(v),37(g) 2. BD ( 1)Cl 1 - F 3 1.84598 -0.64117 93(g),92(g),90(g),94(g) 91(g),60(v),37(g) 3. BD ( 1)Cl 1 - F 4 1.79560 -0.71273 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 -0.64117 91(g),92(g),90(g),94(g) 93(g),60(v),37(g) 5. BD ( 1)Cl 1 - F 6 1.84598 -0.64117 90(g),92(g),91(g),93(g) 94(g),60(v),37(g) 6. CR ( 1)Cl 1 2.00000 -101.19691 7. CR ( 2)Cl 1 1.99995 -10.50820 92(g) 8. CR ( 3)Cl 1 1.99998 -7.58696 9. CR ( 4)Cl 1 1.99998 -7.58696 10. CR ( 5)Cl 1 1.99998 -7.58111 11. CR ( 1) F 2 1.99999 -24.56895 94(v) 12. CR ( 1) F 3 1.99999 -24.56895 93(v) 13. CR ( 1) F 4 1.99998 -24.61495 90(v),91(v),93(v),94(v) 14. CR ( 1) F 5 1.99999 -24.56895 91(v) 15. CR ( 1) F 6 1.99999 -24.56895 90(v) 16. LP ( 1)Cl 1 1.99828 -0.90820 92(g) 17. LP ( 1) F 2 1.99792 -1.18590 94(v),35(v),92(v) 18. LP ( 2) F 2 1.96310 -0.43924 32(v),91(v),93(v) 19. LP ( 3) F 2 1.95906 -0.48158 34(v),94(v),92(v) 20. LP ( 1) F 3 1.99792 -1.18590 93(v),36(v),92(v) 21. LP ( 2) F 3 1.96310 -0.43924 32(v),90(v),94(v) 22. LP ( 3) F 3 1.95906 -0.48158 33(v),93(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 1.97391 -0.48165 91(v),93(v),33(v),36(v) 25. LP ( 3) F 4 1.97391 -0.48165 90(v),94(v),34(v),35(v) 26. LP ( 1) F 5 1.99792 -1.18590 91(v),36(v),92(v) 27. LP ( 2) F 5 1.96310 -0.43924 32(v),90(v),94(v) 28. LP ( 3) F 5 1.95906 -0.48158 33(v),91(v),92(v) 29. LP ( 1) F 6 1.99792 -1.18590 90(v),35(v),92(v) 30. LP ( 2) F 6 1.96310 -0.43924 32(v),91(v),93(v) 31. LP ( 3) F 6 1.95906 -0.48158 34(v),90(v),92(v) 32. RY*( 1)Cl 1 0.01842 0.64205 33. RY*( 2)Cl 1 0.01492 0.58621 34. RY*( 3)Cl 1 0.01492 0.58621 35. RY*( 4)Cl 1 0.00725 0.57313 36. RY*( 5)Cl 1 0.00725 0.57313 37. RY*( 6)Cl 1 0.00595 0.73314 38. RY*( 7)Cl 1 0.00037 0.89561 39. RY*( 8)Cl 1 0.00000 4.14447 40. RY*( 1) F 2 0.00068 1.33068 41. RY*( 2) F 2 0.00064 1.54330 42. RY*( 3) F 2 0.00047 2.11578 43. RY*( 4) F 2 0.00021 1.50404 44. RY*( 5) F 2 0.00008 2.15040 45. RY*( 6) F 2 0.00005 1.69970 46. RY*( 7) F 2 0.00003 2.23746 47. RY*( 8) F 2 0.00002 1.71171 48. RY*( 9) F 2 0.00000 3.32582 49. RY*( 10) F 2 0.00001 1.90080 50. RY*( 1) F 3 0.00068 1.33068 51. RY*( 2) F 3 0.00064 1.54330 52. RY*( 3) F 3 0.00047 2.11578 53. RY*( 4) F 3 0.00021 1.50404 54. RY*( 5) F 3 0.00008 2.15040 55. RY*( 6) F 3 0.00005 1.69970 56. RY*( 7) F 3 0.00002 1.71171 57. RY*( 8) F 3 0.00003 2.23746 58. RY*( 9) F 3 0.00000 3.32582 59. RY*( 10) F 3 0.00001 1.90080 60. RY*( 1) F 4 0.00450 1.24237 61. RY*( 2) F 4 0.00077 1.48567 62. RY*( 3) F 4 0.00077 1.48567 63. RY*( 4) F 4 0.00019 2.60041 64. RY*( 5) F 4 0.00008 1.84110 65. RY*( 6) F 4 0.00007 1.77214 66. RY*( 7) F 4 0.00006 1.61547 67. RY*( 8) F 4 0.00006 1.61547 68. RY*( 9) F 4 0.00001 4.11795 69. RY*( 10) F 4 0.00002 1.96552 70. RY*( 1) F 5 0.00068 1.33068 71. RY*( 2) F 5 0.00064 1.54330 72. RY*( 3) F 5 0.00047 2.11578 73. RY*( 4) F 5 0.00021 1.50404 74. RY*( 5) F 5 0.00008 2.15040 75. RY*( 6) F 5 0.00005 1.69970 76. RY*( 7) F 5 0.00002 1.71171 77. RY*( 8) F 5 0.00003 2.23746 78. RY*( 9) F 5 0.00000 3.32582 79. RY*( 10) F 5 0.00001 1.90080 80. RY*( 1) F 6 0.00068 1.33068 81. RY*( 2) F 6 0.00064 1.54330 82. RY*( 3) F 6 0.00047 2.11578 83. RY*( 4) F 6 0.00021 1.50404 84. RY*( 5) F 6 0.00008 2.15040 85. RY*( 6) F 6 0.00005 1.69970 86. RY*( 7) F 6 0.00003 2.23746 87. RY*( 8) F 6 0.00002 1.71171 88. RY*( 9) F 6 0.00000 3.32582 89. RY*( 10) F 6 0.00001 1.90080 90. BD*( 1)Cl 1 - F 2 0.22304 0.15390 91(g),94(g),93(g),92(g) 37(g),60(v),63(v) 91. BD*( 1)Cl 1 - F 3 0.22304 0.15390 90(g),93(g),94(g),92(g) 37(g),60(v),63(v) 92. BD*( 1)Cl 1 - F 4 0.21994 0.10104 90(g),91(g),93(g),94(g) 38(g),69(g) 93. BD*( 1)Cl 1 - F 5 0.22304 0.15390 91(g),94(g),90(g),92(g) 37(g),60(v),63(v) 94. BD*( 1)Cl 1 - F 6 0.22304 0.15390 90(g),93(g),91(g),92(g) 37(g),60(v),63(v) ------------------------------- Total Lewis 60.80350 ( 98.0702%) Valence non-Lewis 1.11209 ( 1.7937%) Rydberg non-Lewis 0.08441 ( 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 --- -11.6449 -0.0042 -0.0039 -0.0034 2.2348 2.2349 Low frequencies --- 259.0867 280.1191 280.1191 Diagonal vibrational polarizability: 16.7974132 16.7974132 7.7326293 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 -- 259.0867 280.1191 280.1191 Red. masses -- 18.9984 19.3539 19.3539 Frc consts -- 0.7514 0.8948 0.8948 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 -0.04 0.00 -0.50 0.00 0.57 0.00 -0.23 0.00 0.17 6 9 0.00 -0.04 0.50 0.00 -0.23 -0.17 0.57 0.00 0.00 4 5 6 B1 E E Frequencies -- 347.2539 452.4679 452.4679 Red. masses -- 18.9984 19.4144 19.4144 Frc consts -- 1.3498 2.3418 2.3418 IR Inten -- 0.0000 0.0602 0.0602 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 0.69 0.00 0.00 0.00 0.69 0.00 5 9 0.00 0.50 0.00 -0.35 0.00 -0.32 0.00 0.16 0.00 6 9 -0.50 0.00 0.00 0.16 0.00 0.00 0.00 -0.35 0.32 7 8 9 A1 B2 A1 Frequencies -- 471.4152 521.4879 560.4493 Red. masses -- 21.9297 18.9984 19.0735 Frc consts -- 2.8714 3.0441 3.5298 IR Inten -- 27.9661 0.0000 7.1075 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 -0.22 0.00 -0.31 -0.50 0.00 0.04 -0.39 0.00 0.11 6 9 0.00 0.22 -0.31 0.00 -0.50 -0.04 0.00 0.39 0.11 10 11 12 A1 E E Frequencies -- 734.7110 804.4506 804.4506 Red. masses -- 23.6361 26.5035 26.5035 Frc consts -- 7.5172 10.1054 10.1054 IR Inten -- 74.9615 403.7232 403.7232 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 0.25 0.00 -0.09 0.00 -0.09 0.00 -0.49 0.00 0.09 6 9 0.00 -0.25 -0.09 0.00 -0.49 -0.09 -0.09 0.00 0.00 ------------------- - 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 -- 532.22739 532.22739 778.46732 X 0.77456 0.63251 0.00000 Y -0.63251 0.77456 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) 0.16274 0.16274 0.11126 Rotational constants (GHZ): 3.39092 3.39092 2.31833 Zero-point vibrational energy 35699.4 (Joules/Mol) 8.53237 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 372.77 403.03 403.03 499.62 651.00 (Kelvin) 651.00 678.26 750.30 806.36 1057.08 1157.42 1157.42 Zero-point correction= 0.013597 (Hartree/Particle) Thermal correction to Energy= 0.019574 Thermal correction to Enthalpy= 0.020518 Thermal correction to Gibbs Free Energy= -0.014956 Sum of electronic and zero-point Energies= -958.970067 Sum of electronic and thermal Energies= -958.964090 Sum of electronic and thermal Enthalpies= -958.963146 Sum of electronic and thermal Free Energies= -958.998620 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.283 21.105 74.663 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.499 Rotational 0.889 2.981 24.137 Vibrational 10.506 15.144 10.027 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 1.355 0.788 Vibration 6 0.811 1.355 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 0.757618D+07 6.879450 15.840520 Total V=0 0.136054D+14 13.133713 30.241491 Vib (Bot) 0.309580D-05 -5.509228 -12.685465 Vib (Bot) 1 0.750015D+00 -0.124930 -0.287662 Vib (Bot) 2 0.686314D+00 -0.163477 -0.376419 Vib (Bot) 3 0.686314D+00 -0.163477 -0.376419 Vib (Bot) 4 0.532255D+00 -0.273880 -0.630633 Vib (Bot) 5 0.378244D+00 -0.422228 -0.972215 Vib (Bot) 6 0.378244D+00 -0.422228 -0.972215 Vib (Bot) 7 0.357377D+00 -0.446873 -1.028963 Vib (Bot) 8 0.309103D+00 -0.509897 -1.174080 Vib (Bot) 9 0.277196D+00 -0.557213 -1.283030 Vib (V=0) 0.555949D+01 0.745035 1.715506 Vib (V=0) 1 0.140140D+01 0.146562 0.337472 Vib (V=0) 2 0.134913D+01 0.130055 0.299462 Vib (V=0) 3 0.134913D+01 0.130055 0.299462 Vib (V=0) 4 0.123027D+01 0.090001 0.207234 Vib (V=0) 5 0.112695D+01 0.051905 0.119517 Vib (V=0) 6 0.112695D+01 0.051905 0.119517 Vib (V=0) 7 0.111459D+01 0.047114 0.108485 Vib (V=0) 8 0.108783D+01 0.036561 0.084185 Vib (V=0) 9 0.107170D+01 0.030072 0.069244 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582337D+08 7.765174 17.879974 Rotational 0.420246D+05 4.623504 10.646011 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000087731 2 9 0.000000000 0.000031426 -0.000009438 3 9 -0.000031426 0.000000000 -0.000009438 4 9 0.000000000 0.000000000 -0.000049978 5 9 0.000031426 0.000000000 -0.000009438 6 9 0.000000000 -0.000031426 -0.000009438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087731 RMS 0.000028384 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049978 RMS 0.000018465 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 --- 0.09225 0.11883 0.12774 0.13972 0.17350 Eigenvalues --- 0.19316 0.19553 0.19738 0.23027 0.25007 Eigenvalues --- 0.27469 0.32039 Angle between quadratic step and forces= 14.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.87D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21015 0.00003 0.00000 0.00011 0.00011 3.21026 R2 3.21015 0.00003 0.00000 0.00011 0.00011 3.21026 R3 3.12326 0.00005 0.00000 0.00023 0.00023 3.12349 R4 3.21015 0.00003 0.00000 0.00011 0.00011 3.21026 R5 3.21015 0.00003 0.00000 0.00011 0.00011 3.21026 A1 1.56485 0.00000 0.00000 -0.00001 -0.00001 1.56485 A2 1.49364 0.00000 0.00000 -0.00004 -0.00004 1.49359 A3 1.56485 0.00000 0.00000 -0.00001 -0.00001 1.56485 A4 1.49364 -0.00001 0.00000 -0.00004 -0.00004 1.49359 A5 1.56485 0.00000 0.00000 -0.00001 -0.00001 1.56485 A6 1.49364 -0.00001 0.00000 -0.00004 -0.00004 1.49359 A7 1.49364 -0.00001 0.00000 -0.00004 -0.00004 1.49359 A8 1.56485 0.00000 0.00000 -0.00001 -0.00001 1.56485 A9 3.12971 0.00000 0.00000 -0.00001 -0.00001 3.12970 A10 3.12971 0.00000 0.00000 -0.00001 -0.00001 3.12970 A11 2.98773 -0.00001 0.00000 -0.00008 -0.00008 2.98765 A12 3.29545 0.00001 0.00000 0.00008 0.00008 3.29554 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 -1.49387 0.00000 0.00000 0.00004 0.00004 -1.49382 D3 1.49387 -0.00001 0.00000 -0.00004 -0.00004 1.49382 D4 1.49387 -0.00001 0.00000 -0.00004 -0.00004 1.49382 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000134 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-1.450708D-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) 1.6528 -DE/DX = 0.0 ! ! 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) 89.6596 -DE/DX = 0.0 ! ! A2 A(2,1,4) 85.5791 -DE/DX = 0.0 ! ! A3 A(2,1,5) 89.6596 -DE/DX = 0.0 ! ! A4 A(3,1,4) 85.5791 -DE/DX = 0.0 ! ! A5 A(3,1,6) 89.6596 -DE/DX = 0.0 ! ! A6 A(4,1,5) 85.5791 -DE/DX = 0.0 ! ! A7 A(4,1,6) 85.5791 -DE/DX = 0.0 ! ! A8 A(5,1,6) 89.6596 -DE/DX = 0.0 ! ! A9 L(2,1,6,3,-1) 179.3191 -DE/DX = 0.0 ! ! A10 L(3,1,5,2,-1) 179.3191 -DE/DX = 0.0 ! ! A11 L(2,1,6,3,-2) 171.1844 -DE/DX = 0.0 ! ! A12 L(3,1,5,2,-2) 188.8156 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -90.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,4) -85.5922 -DE/DX = 0.0 ! ! D3 D(3,1,6,4) 85.5922 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 85.5922 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-004|Freq|RB3LYP|6-31G(d,p)|Cl1F5|JZ1201 8|24-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||ClF5 optimisation||0,1|Cl,0.,0.,0.3264042654|F,0.,1 .6936855358,0.1954608353|F,-1.6936855358,0.,0.1954608353|F,0.,0.,-1.32 63527977|F,1.6936855358,0.,0.1954608353|F,0.,-1.6936855358,0.195460835 3||Version=EM64W-G09RevD.01|State=1-A1|HF=-958.983664|RMSD=2.802e-009| RMSF=2.838e-005|ZeroPoint=0.0135972|Thermal=0.0195742|Dipole=0.,0.,0.3 279769|DipoleDeriv=3.0177421,0.,0.,0.,3.0177421,0.,0.,0.,1.6635369,-0. 2158987,0.,0.,0.,-1.1605518,-0.0253302,0.,0.1843926,-0.2675808,-1.1605 518,0.,0.0253302,0.,-0.2158987,0.,-0.1843926,0.,-0.2675808,-0.2648411, 0.,0.,0.,-0.2648411,0.,0.,0.,-0.5932136,-1.1605518,0.,-0.0253302,0.,-0 .2158987,0.,0.1843926,0.,-0.2675808,-0.2158987,0.,0.,0.,-1.1605518,0.0 253302,0.,-0.1843926,-0.2675808|Polar=33.2463191,0.,33.2463191,0.,0.,2 0.2592628|PG=C04V [C4(F1Cl1),2SGV(F2)]|NImag=0||0.54786859,0.,0.547868 59,0.,0.,0.39655705,-0.05418204,0.,0.,0.04609453,0.,-0.18963552,0.0428 5028,0.,0.21320786,0.,0.04826458,-0.05759090,0.,-0.01029289,0.04996405 ,-0.18963552,0.,-0.04285028,-0.00017214,-0.01334095,0.00389917,0.21320 786,0.,-0.05418204,0.,-0.02169856,-0.00017214,-0.00462191,0.,0.0460945 3,-0.04826458,0.,-0.05759090,0.00462191,-0.00389917,0.00642327,0.01029 289,0.,0.04996405,-0.06023347,0.,0.,0.00563688,0.,0.,-0.01517395,0.,0. 03797665,0.07930763,0.,-0.06023348,0.,0.,-0.01517395,-0.03797665,0.,0. 00563688,0.,0.,0.07930763,0.,0.,-0.16619345,0.,-0.01551028,-0.01730596 ,0.01551028,0.,-0.01730596,0.,0.,0.23541728,-0.18963552,0.,0.04285028, -0.00017214,0.01334095,-0.00389917,-0.00805411,0.,-0.00924878,-0.01517 395,0.,-0.01551028,0.21320786,0.,-0.05418204,0.,0.02169856,-0.00017214 ,-0.00462191,0.,0.00279491,0.,0.,0.00563688,0.,0.,0.04609453,0.0482645 8,0.,-0.05759090,-0.00462191,-0.00389917,0.00642327,0.00924878,0.,0.01 208628,-0.03797665,0.,-0.01730596,-0.01029289,0.,0.04996405,-0.0541820 4,0.,0.,0.00279491,0.,0.,-0.00017214,0.02169856,0.00462191,0.00563688, 0.,0.,-0.00017214,-0.02169856,-0.00462191,0.04609453,0.,-0.18963552,-0 .04285028,0.,-0.00805411,0.00924878,0.01334095,-0.00017214,0.00389917, 0.,-0.01517395,0.01551028,-0.01334095,-0.00017214,0.00389917,0.,0.2132 0786,0.,-0.04826458,-0.05759090,0.,-0.00924878,0.01208628,0.00389917,0 .00462191,0.00642327,0.,0.03797665,-0.01730596,-0.00389917,0.00462191, 0.00642327,0.,0.01029289,0.04996405||0.,0.,-0.00008773,0.,-0.00003143, 0.00000944,0.00003143,0.,0.00000944,0.,0.,0.00004998,-0.00003143,0.,0. 00000944,0.,0.00003143,0.00000944|||@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 24 12:11:37 2019.