Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G16W\l1.exe PID= 21376. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: EM64W-G16RevC.01 30-May-2019 09-Apr-2020 ****************************************** %mem=6GB %chk=C:\Users\CB3218\Documents\GaussView\P. Hunt\PF5\CB_PF5_Optimisation_Pop.chk %nprocshared=8 Will use up to 8 processors via shared memory. Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 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=2,25=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; 1/18=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=2,25=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; 1/18=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; ------------------- CB_PF5 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0. 0. 0. F -1.32502 0.765 0. F 0. 0. 1.58 F 1.32502 0.765 0. F 0. -1.53 0. F 0. 0. -1.58 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 estimate D2E/DX2 ! ! R2 R(1,3) 1.58 estimate D2E/DX2 ! ! R3 R(1,4) 1.53 estimate D2E/DX2 ! ! R4 R(1,5) 1.53 estimate D2E/DX2 ! ! R5 R(1,6) 1.58 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 120.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A10 L(3,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(3,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,6,4) 120.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -120.0 estimate D2E/DX2 ! ! D6 D(3,1,5,4) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 -1.325019 0.765000 0.000000 3 9 0 0.000000 0.000000 1.580000 4 9 0 1.325019 0.765000 0.000000 5 9 0 0.000000 -1.530000 0.000000 6 9 0 0.000000 0.000000 -1.580000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.530000 0.000000 3 F 1.580000 2.199386 0.000000 4 F 1.530000 2.650038 2.199386 0.000000 5 F 1.530000 2.650038 2.199386 2.650038 0.000000 6 F 1.580000 2.199386 3.160000 2.199386 2.199386 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.530000 0.000000 3 9 0 0.000000 0.000000 1.580000 4 9 0 1.325019 -0.765000 0.000000 5 9 0 -1.325019 -0.765000 0.000000 6 9 0 0.000000 0.000000 -1.580000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7878780 3.1280176 3.1280176 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 30 alpha electrons 30 beta electrons nuclear repulsion energy 409.5262273304 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= 4.17D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A2") (A1') (A1') (E') (E') (A1') (A1') (E') (E') (A2") (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=17329077. 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) = -840.672028425 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -77.38175 -24.76910 -24.76910 -24.76909 -24.71727 Alpha occ. eigenvalues -- -24.71727 -6.81384 -4.97940 -4.97940 -4.97634 Alpha occ. eigenvalues -- -1.34167 -1.27833 -1.27833 -1.22976 -1.19950 Alpha occ. eigenvalues -- -0.71185 -0.61485 -0.61485 -0.59654 -0.53587 Alpha occ. eigenvalues -- -0.53587 -0.52118 -0.52118 -0.48969 -0.47831 Alpha occ. eigenvalues -- -0.45508 -0.43425 -0.43425 -0.41088 -0.41088 Alpha virt. eigenvalues -- 0.03169 0.10136 0.10136 0.20288 0.22990 Alpha virt. eigenvalues -- 0.29106 0.29106 0.34135 0.55798 0.55798 Alpha virt. eigenvalues -- 0.81434 0.81434 0.92448 1.06592 1.06592 Alpha virt. eigenvalues -- 1.11612 1.11612 1.13187 1.13973 1.13973 Alpha virt. eigenvalues -- 1.15050 1.16566 1.18244 1.34222 1.34222 Alpha virt. eigenvalues -- 1.39069 1.39132 1.39132 1.48975 1.53913 Alpha virt. eigenvalues -- 1.53913 1.68295 1.68295 1.68542 1.71728 Alpha virt. eigenvalues -- 1.74424 1.74424 1.75486 1.81170 1.81170 Alpha virt. eigenvalues -- 1.83090 1.83090 1.84466 1.98299 2.03224 Alpha virt. eigenvalues -- 2.03224 2.04507 2.08097 2.08097 2.15630 Alpha virt. eigenvalues -- 2.15630 2.23557 2.23557 2.68632 2.69771 Alpha virt. eigenvalues -- 2.97921 2.98719 2.98719 3.62588 3.96422 Alpha virt. eigenvalues -- 4.18173 4.18173 4.64495 4.86120 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A2")--O Eigenvalues -- -77.38175 -24.76910 -24.76910 -24.76909 -24.71727 1 1 P 1S 0.99626 0.00000 0.00000 0.00002 0.00000 2 2S 0.01422 0.00000 0.00000 -0.00009 0.00000 3 2PX 0.00000 0.00000 -0.00020 0.00000 0.00000 4 2PY 0.00000 -0.00020 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00017 6 3S -0.02683 0.00000 0.00000 0.00064 0.00000 7 3PX 0.00000 0.00000 0.00135 0.00000 0.00000 8 3PY 0.00000 0.00135 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00073 10 4S 0.00226 0.00000 0.00000 -0.00283 0.00000 11 4PX 0.00000 0.00000 -0.00116 0.00000 0.00000 12 4PY 0.00000 -0.00116 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00174 14 5XX 0.00952 -0.00073 0.00000 0.00038 0.00000 15 5YY 0.00952 0.00073 0.00000 0.00038 0.00000 16 5ZZ 0.00953 0.00000 0.00000 -0.00020 0.00000 17 5XY 0.00000 0.00000 -0.00085 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.00003 0.81071 0.00000 0.57323 0.00000 21 2S -0.00022 0.01588 0.00000 0.01099 0.00000 22 2PX 0.00000 0.00000 -0.00005 0.00000 0.00000 23 2PY 0.00016 -0.00062 0.00000 -0.00044 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 25 3S 0.00102 0.01291 0.00000 0.01004 0.00000 26 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 27 3PY -0.00034 0.00073 0.00000 0.00012 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 29 4XX -0.00006 -0.00672 0.00000 -0.00489 0.00000 30 4YY -0.00038 -0.00729 0.00000 -0.00510 0.00000 31 4ZZ -0.00009 -0.00675 0.00000 -0.00488 0.00000 32 4XY 0.00000 0.00000 -0.00006 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 35 3 F 1S 0.00000 0.00000 0.00000 -0.00005 0.70203 36 2S -0.00003 0.00000 0.00000 -0.00036 0.01328 37 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 38 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 39 2PZ 0.00009 0.00000 0.00000 0.00000 -0.00048 40 3S 0.00049 0.00000 0.00000 0.00152 0.01279 41 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 42 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 43 3PZ -0.00024 0.00000 0.00000 -0.00004 0.00016 44 4XX 0.00007 0.00007 0.00000 -0.00036 -0.00616 45 4YY 0.00007 -0.00007 0.00000 -0.00036 -0.00616 46 4ZZ -0.00026 0.00000 0.00000 -0.00038 -0.00635 47 4XY 0.00000 0.00000 0.00008 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00017 0.00000 0.00000 49 4YZ 0.00000 0.00017 0.00000 0.00000 0.00000 50 4 F 1S -0.00003 -0.40536 0.70210 0.57323 0.00000 51 2S -0.00022 -0.00794 0.01376 0.01099 0.00000 52 2PX 0.00014 0.00025 -0.00047 -0.00038 0.00000 53 2PY -0.00008 -0.00019 0.00025 0.00022 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 3S 0.00102 -0.00645 0.01118 0.01004 0.00000 56 3PX -0.00029 -0.00022 0.00061 0.00011 0.00000 57 3PY 0.00017 0.00035 -0.00022 -0.00006 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 59 4XX -0.00030 0.00354 -0.00621 -0.00505 0.00000 60 4YY -0.00014 0.00347 -0.00592 -0.00494 0.00000 61 4ZZ -0.00009 0.00337 -0.00585 -0.00488 0.00000 62 4XY 0.00016 -0.00017 0.00023 0.00010 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00016 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 65 5 F 1S -0.00003 -0.40536 -0.70210 0.57323 0.00000 66 2S -0.00022 -0.00794 -0.01376 0.01099 0.00000 67 2PX -0.00014 -0.00025 -0.00047 0.00038 0.00000 68 2PY -0.00008 -0.00019 -0.00025 0.00022 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 3S 0.00102 -0.00645 -0.01118 0.01004 0.00000 71 3PX 0.00029 0.00022 0.00061 -0.00011 0.00000 72 3PY 0.00017 0.00035 0.00022 -0.00006 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 74 4XX -0.00030 0.00354 0.00621 -0.00505 0.00000 75 4YY -0.00014 0.00347 0.00592 -0.00494 0.00000 76 4ZZ -0.00009 0.00337 0.00585 -0.00488 0.00000 77 4XY -0.00016 0.00017 0.00023 -0.00010 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 80 6 F 1S 0.00000 0.00000 0.00000 -0.00005 -0.70203 81 2S -0.00003 0.00000 0.00000 -0.00036 -0.01328 82 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 83 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 84 2PZ -0.00009 0.00000 0.00000 0.00000 -0.00048 85 3S 0.00049 0.00000 0.00000 0.00152 -0.01279 86 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 87 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 88 3PZ 0.00024 0.00000 0.00000 0.00004 0.00016 89 4XX 0.00007 0.00007 0.00000 -0.00036 0.00616 90 4YY 0.00007 -0.00007 0.00000 -0.00036 0.00616 91 4ZZ -0.00026 0.00000 0.00000 -0.00038 0.00635 92 4XY 0.00000 0.00000 0.00008 0.00000 0.00000 93 4XZ 0.00000 0.00000 -0.00017 0.00000 0.00000 94 4YZ 0.00000 -0.00017 0.00000 0.00000 0.00000 6 7 8 9 10 (A1')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- -24.71727 -6.81384 -4.97940 -4.97940 -4.97634 1 1 P 1S 0.00001 -0.27437 0.00000 0.00000 0.00000 2 2S -0.00006 1.02416 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.99218 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99218 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99216 6 3S -0.00029 0.06841 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02852 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02852 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02893 10 4S -0.00150 -0.00703 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00379 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00379 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00190 14 5XX 0.00002 -0.01585 0.00000 -0.00162 0.00000 15 5YY 0.00002 -0.01585 0.00000 0.00162 0.00000 16 5ZZ 0.00164 -0.01537 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 -0.00187 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 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0.57408 8 3PY 0.57408 9 3PZ 0.59456 10 4S -0.03195 11 4PX 0.12259 12 4PY 0.12259 13 4PZ 0.08302 14 5XX 0.05518 15 5YY 0.05518 16 5ZZ 0.14391 17 5XY 0.13660 18 5XZ 0.08891 19 5YZ 0.08891 20 2 F 1S 1.99302 21 2S 0.96583 22 2PX 1.13169 23 2PY 1.00040 24 2PZ 1.19712 25 3S 0.89441 26 3PX 0.72431 27 3PY 0.53429 28 3PZ 0.72592 29 4XX 0.01520 30 4YY 0.04847 31 4ZZ 0.01282 32 4XY 0.00530 33 4XZ 0.00024 34 4YZ 0.00380 35 3 F 1S 1.99300 36 2S 0.95865 37 2PX 1.16743 38 2PY 1.16743 39 2PZ 0.99458 40 3S 0.90591 41 3PX 0.74912 42 3PY 0.74912 43 3PZ 0.55884 44 4XX 0.01384 45 4YY 0.01384 46 4ZZ 0.04484 47 4XY 0.00043 48 4XZ 0.00330 49 4YZ 0.00330 50 4 F 1S 1.99302 51 2S 0.96583 52 2PX 1.03322 53 2PY 1.09887 54 2PZ 1.19712 55 3S 0.89441 56 3PX 0.58179 57 3PY 0.67681 58 3PZ 0.72592 59 4XX 0.03997 60 4YY 0.02334 61 4ZZ 0.01282 62 4XY 0.00565 63 4XZ 0.00291 64 4YZ 0.00113 65 5 F 1S 1.99302 66 2S 0.96583 67 2PX 1.03322 68 2PY 1.09887 69 2PZ 1.19712 70 3S 0.89441 71 3PX 0.58179 72 3PY 0.67681 73 3PZ 0.72592 74 4XX 0.03997 75 4YY 0.02334 76 4ZZ 0.01282 77 4XY 0.00565 78 4XZ 0.00291 79 4YZ 0.00113 80 6 F 1S 1.99300 81 2S 0.95865 82 2PX 1.16743 83 2PY 1.16743 84 2PZ 0.99458 85 3S 0.90591 86 3PX 0.74912 87 3PY 0.74912 88 3PZ 0.55884 89 4XX 0.01384 90 4YY 0.01384 91 4ZZ 0.04484 92 4XY 0.00043 93 4XZ 0.00330 94 4YZ 0.00330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 11.949887 0.335551 0.318855 0.335551 0.335551 0.318855 2 F 0.335551 9.006917 -0.039952 -0.004869 -0.004869 -0.039952 3 F 0.318855 -0.039952 9.125171 -0.039952 -0.039952 -0.000534 4 F 0.335551 -0.004869 -0.039952 9.006917 -0.004869 -0.039952 5 F 0.335551 -0.004869 -0.039952 -0.004869 9.006917 -0.039952 6 F 0.318855 -0.039952 -0.000534 -0.039952 -0.039952 9.125171 Mulliken charges: 1 1 P 1.405749 2 F -0.252826 3 F -0.323635 4 F -0.252826 5 F -0.252826 6 F -0.323635 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.405749 2 F -0.252826 3 F -0.323635 4 F -0.252826 5 F -0.252826 6 F -0.323635 Electronic spatial extent (au): = 468.3038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5832 YY= -35.5832 ZZ= -39.3021 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2396 YY= 1.2396 ZZ= -2.4793 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.0949 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.0949 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.1771 YYYY= -123.1771 ZZZZ= -176.1313 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.0590 XXZZ= -48.1688 YYZZ= -48.1688 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.095262273304D+02 E-N=-2.818831454603D+03 KE= 8.361643781858D+02 Symmetry A1 KE= 5.500949944033D+02 Symmetry A2 KE= 1.274252563749D+01 Symmetry B1 KE= 1.366265239001D+02 Symmetry B2 KE= 1.367003342449D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -77.381745 106.047752 2 (E')--O -24.769102 37.078968 3 (E')--O -24.769102 37.078968 4 (A1')--O -24.769094 37.078285 5 (A2")--O -24.717274 37.076923 6 (A1')--O -24.717274 37.081383 7 (A1')--O -6.813841 15.711485 8 (E')--O -4.979405 14.720477 9 (E')--O -4.979405 14.720477 10 (A2")--O -4.976343 14.720282 11 (A1')--O -1.341668 3.338279 12 (E')--O -1.278332 3.810994 13 (E')--O -1.278332 3.810994 14 (A2")--O -1.229764 3.720900 15 (A1')--O -1.199504 4.056411 16 (A1')--O -0.711846 3.390444 17 (E')--O -0.614855 3.075104 18 (E')--O -0.614855 3.075104 19 (A2")--O -0.596538 3.054158 20 (E")--O -0.535872 2.811805 21 (E")--O -0.535872 2.811805 22 (E')--O -0.521185 3.001405 23 (E')--O -0.521185 3.001405 24 (A1')--O -0.489693 3.351146 25 (A2')--O -0.478309 3.320951 26 (A2")--O -0.455084 3.406641 27 (E')--O -0.434247 3.305363 28 (E')--O -0.434247 3.305363 29 (E")--O -0.410882 3.559458 30 (E")--O -0.410882 3.559458 31 (A1')--V 0.031690 3.893485 32 (E')--V 0.101362 2.833063 33 (E')--V 0.101362 2.833063 34 (A2")--V 0.202879 2.227437 35 (A1')--V 0.229897 2.519051 36 (E')--V 0.291061 2.262977 37 (E')--V 0.291061 2.262977 38 (A2")--V 0.341347 3.818373 39 (E")--V 0.557984 2.798533 40 (E")--V 0.557984 2.798533 41 (E')--V 0.814338 3.508270 42 (E')--V 0.814338 3.508270 43 (A1')--V 0.924481 2.770413 44 (E")--V 1.065924 4.058297 45 (E")--V 1.065924 4.058297 46 (E')--V 1.116120 3.882841 47 (E')--V 1.116120 3.882841 48 (A1')--V 1.131865 3.989530 49 (E')--V 1.139729 4.079848 50 (E')--V 1.139729 4.079848 51 (A2")--V 1.150501 4.167646 52 (A1')--V 1.165660 4.239532 53 (A2')--V 1.182436 4.702327 54 (E")--V 1.342223 4.325076 55 (E")--V 1.342223 4.325076 56 (A1')--V 1.390689 2.750549 57 (E')--V 1.391317 4.250767 58 (E')--V 1.391317 4.250767 59 (A2")--V 1.489750 4.014180 60 (E')--V 1.539129 3.357379 61 (E')--V 1.539129 3.357379 62 (E")--V 1.682948 2.749157 63 (E")--V 1.682948 2.749157 64 (A2')--V 1.685421 2.851778 65 (A2")--V 1.717285 3.325524 66 (E')--V 1.744235 3.071832 67 (E')--V 1.744235 3.071832 68 (A1")--V 1.754859 2.803544 69 (E')--V 1.811705 2.913901 70 (E')--V 1.811705 2.913901 71 (E")--V 1.830904 2.896438 72 (E")--V 1.830904 2.896438 73 (A1')--V 1.844662 3.747191 74 (A1')--V 1.982985 3.403933 75 (E')--V 2.032239 3.639222 76 (E')--V 2.032239 3.639222 77 (A2")--V 2.045070 4.182936 78 (E")--V 2.080973 3.640295 79 (E")--V 2.080973 3.640295 80 (E")--V 2.156297 3.456271 81 (E")--V 2.156297 3.456271 82 (E')--V 2.235575 3.913327 83 (E')--V 2.235575 3.913327 84 (A1')--V 2.686324 6.426025 85 (A2")--V 2.697712 5.973737 86 (A1')--V 2.979207 6.527699 87 (E')--V 2.987195 5.933912 88 (E')--V 2.987195 5.933912 89 (A1')--V 3.625875 9.310872 90 (A1')--V 3.964217 10.913641 91 (E')--V 4.181728 11.868841 92 (E')--V 4.181728 11.868841 93 (A2")--V 4.644947 13.088147 94 (A1')--V 4.861198 13.416277 Total kinetic energy from orbitals= 8.361643781858D+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: CB_PF5 optimisation Storage needed: 27004 in NPA, 35681 in NBO ( 805306116 available) GSVD: LWork= 3226 too small for GESVD, short by 7535 words or 7535 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -72.84993 2 P 1 S Cor( 2S) 1.99994 -11.26855 3 P 1 S Val( 3S) 0.72138 -0.34283 4 P 1 S Ryd( 4S) 0.00106 1.81218 5 P 1 S Ryd( 5S) 0.00000 1.81784 6 P 1 px Cor( 2p) 1.99999 -4.96990 7 P 1 px Val( 3p) 0.45142 -0.06191 8 P 1 px Ryd( 4p) 0.00964 0.29245 9 P 1 py Cor( 2p) 1.99999 -4.96990 10 P 1 py Val( 3p) 0.45142 -0.06191 11 P 1 py Ryd( 4p) 0.00964 0.29245 12 P 1 pz Cor( 2p) 1.99999 -4.96673 13 P 1 pz Val( 3p) 0.45152 -0.00039 14 P 1 pz Ryd( 4p) 0.00955 0.32205 15 P 1 dxy Ryd( 3d) 0.02205 0.84487 16 P 1 dxz Ryd( 3d) 0.02241 0.62378 17 P 1 dyz Ryd( 3d) 0.02241 0.62378 18 P 1 dx2y2 Ryd( 3d) 0.02205 0.84487 19 P 1 dz2 Ryd( 3d) 0.02781 1.02281 20 F 2 S Cor( 1S) 1.99996 -24.54880 21 F 2 S Val( 2S) 1.90623 -1.36912 22 F 2 S Ryd( 3S) 0.00047 1.88993 23 F 2 S Ryd( 4S) 0.00010 3.97590 24 F 2 px Val( 2p) 1.91254 -0.48016 25 F 2 px Ryd( 3p) 0.00014 1.32583 26 F 2 py Val( 2p) 1.74636 -0.52851 27 F 2 py Ryd( 3p) 0.00042 1.71019 28 F 2 pz Val( 2p) 1.96377 -0.47874 29 F 2 pz Ryd( 3p) 0.00023 1.30641 30 F 2 dxy Ryd( 3d) 0.00260 1.95425 31 F 2 dxz Ryd( 3d) 0.00004 1.76682 32 F 2 dyz Ryd( 3d) 0.00229 1.95051 33 F 2 dx2y2 Ryd( 3d) 0.00275 2.24381 34 F 2 dz2 Ryd( 3d) 0.00123 1.94993 35 F 3 S Cor( 1S) 1.99997 -24.50834 36 F 3 S Val( 2S) 1.91466 -1.31550 37 F 3 S Ryd( 3S) 0.00023 2.59303 38 F 3 S Ryd( 4S) 0.00008 3.27203 39 F 3 px Val( 2p) 1.95386 -0.43527 40 F 3 px Ryd( 3p) 0.00020 1.29298 41 F 3 py Val( 2p) 1.95386 -0.43527 42 F 3 py Ryd( 3p) 0.00020 1.29298 43 F 3 pz Val( 2p) 1.74926 -0.47271 44 F 3 pz Ryd( 3p) 0.00040 1.71154 45 F 3 dxy Ryd( 3d) 0.00007 1.82872 46 F 3 dxz Ryd( 3d) 0.00208 1.95755 47 F 3 dyz Ryd( 3d) 0.00208 1.95755 48 F 3 dx2y2 Ryd( 3d) 0.00007 1.82872 49 F 3 dz2 Ryd( 3d) 0.00317 2.41269 50 F 4 S Cor( 1S) 1.99996 -24.54880 51 F 4 S Val( 2S) 1.90623 -1.36912 52 F 4 S Ryd( 3S) 0.00047 1.88993 53 F 4 S Ryd( 4S) 0.00010 3.97590 54 F 4 px Val( 2p) 1.78791 -0.51642 55 F 4 px Ryd( 3p) 0.00035 1.61410 56 F 4 py Val( 2p) 1.87100 -0.49224 57 F 4 py Ryd( 3p) 0.00021 1.42192 58 F 4 pz Val( 2p) 1.96377 -0.47874 59 F 4 pz Ryd( 3p) 0.00023 1.30641 60 F 4 dxy Ryd( 3d) 0.00271 2.17142 61 F 4 dxz Ryd( 3d) 0.00172 1.90459 62 F 4 dyz Ryd( 3d) 0.00060 1.81275 63 F 4 dx2y2 Ryd( 3d) 0.00264 2.02664 64 F 4 dz2 Ryd( 3d) 0.00123 1.94993 65 F 5 S Cor( 1S) 1.99996 -24.54880 66 F 5 S Val( 2S) 1.90623 -1.36912 67 F 5 S Ryd( 3S) 0.00047 1.88993 68 F 5 S Ryd( 4S) 0.00010 3.97590 69 F 5 px Val( 2p) 1.78791 -0.51642 70 F 5 px Ryd( 3p) 0.00035 1.61410 71 F 5 py Val( 2p) 1.87100 -0.49224 72 F 5 py Ryd( 3p) 0.00021 1.42192 73 F 5 pz Val( 2p) 1.96377 -0.47874 74 F 5 pz Ryd( 3p) 0.00023 1.30641 75 F 5 dxy Ryd( 3d) 0.00271 2.17142 76 F 5 dxz Ryd( 3d) 0.00172 1.90459 77 F 5 dyz Ryd( 3d) 0.00060 1.81275 78 F 5 dx2y2 Ryd( 3d) 0.00264 2.02664 79 F 5 dz2 Ryd( 3d) 0.00123 1.94993 80 F 6 S Cor( 1S) 1.99997 -24.50834 81 F 6 S Val( 2S) 1.91466 -1.31550 82 F 6 S Ryd( 3S) 0.00023 2.59303 83 F 6 S Ryd( 4S) 0.00008 3.27203 84 F 6 px Val( 2p) 1.95386 -0.43527 85 F 6 px Ryd( 3p) 0.00020 1.29298 86 F 6 py Val( 2p) 1.95386 -0.43527 87 F 6 py Ryd( 3p) 0.00020 1.29298 88 F 6 pz Val( 2p) 1.74926 -0.47271 89 F 6 pz Ryd( 3p) 0.00040 1.71154 90 F 6 dxy Ryd( 3d) 0.00007 1.82872 91 F 6 dxz Ryd( 3d) 0.00208 1.95755 92 F 6 dyz Ryd( 3d) 0.00208 1.95755 93 F 6 dx2y2 Ryd( 3d) 0.00007 1.82872 94 F 6 dz2 Ryd( 3d) 0.00317 2.41269 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.77773 9.99991 2.07574 0.14662 12.22227 F 2 -0.53912 1.99996 7.52891 0.01025 9.53912 F 3 -0.58019 1.99997 7.57164 0.00858 9.58019 F 4 -0.53912 1.99996 7.52891 0.01025 9.53912 F 5 -0.53912 1.99996 7.52891 0.01025 9.53912 F 6 -0.58019 1.99997 7.57164 0.00858 9.58019 ======================================================================= * Total * 0.00000 19.99972 39.80575 0.19453 60.00000 Natural Population -------------------------------------------------------- Core 19.99972 ( 99.9986% of 20) Valence 39.80575 ( 99.5144% of 40) Natural Minimal Basis 59.80547 ( 99.6758% of 60) Natural Rydberg Basis 0.19453 ( 0.3242% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.72)3p( 1.35)3d( 0.12)4p( 0.03) F 2 [core]2S( 1.91)2p( 5.62)3d( 0.01) F 3 [core]2S( 1.91)2p( 5.66)3d( 0.01) F 4 [core]2S( 1.91)2p( 5.62)3d( 0.01) F 5 [core]2S( 1.91)2p( 5.62)3d( 0.01) F 6 [core]2S( 1.91)2p( 5.66)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 59.15148 0.84852 10 5 0 15 0 5 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99972 ( 99.999% of 20) Valence Lewis 39.15176 ( 97.879% of 40) ================== ============================ Total Lewis 59.15148 ( 98.586% of 60) ----------------------------------------------------- Valence non-Lewis 0.69654 ( 1.161% of 60) Rydberg non-Lewis 0.15198 ( 0.253% of 60) ================== ============================ Total non-Lewis 0.84852 ( 1.414% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95642) BD ( 1) P 1 - F 2 ( 16.15%) 0.4019* P 1 s( 20.95%)p 3.11( 65.15%)d 0.66( 13.90%) 0.0000 0.0000 -0.4576 -0.0062 0.0042 0.0000 0.0000 0.0000 0.0000 -0.8047 0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1231 0.3519 ( 83.85%) 0.9157* F 2 s( 26.00%)p 2.84( 73.78%)d 0.01( 0.22%) 0.0000 -0.5098 -0.0002 0.0062 0.0000 0.0000 0.8589 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0393 0.0254 2. (1.92887) BD ( 1) P 1 - F 3 ( 13.98%) 0.3739* P 1 s( 18.59%)p 2.69( 50.00%)d 1.69( 31.41%) 0.0000 0.0000 -0.4311 0.0046 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 0.0584 0.0000 0.0000 0.0000 0.0000 -0.5604 ( 86.02%) 0.9275* F 3 s( 24.24%)p 3.12( 75.59%)d 0.01( 0.17%) 0.0000 -0.4923 0.0017 -0.0056 0.0000 0.0000 0.0000 0.0000 0.8693 -0.0107 0.0000 0.0000 0.0000 0.0000 -0.0415 3. (1.95642) BD ( 1) P 1 - F 4 ( 16.15%) 0.4019* P 1 s( 20.95%)p 3.11( 65.15%)d 0.66( 13.90%) 0.0000 0.0000 -0.4576 -0.0062 0.0042 0.0000 -0.6969 0.0544 0.0000 0.4024 -0.0314 0.0000 0.0000 0.0000 0.1066 0.0000 0.0000 -0.0615 0.3519 ( 83.85%) 0.9157* F 4 s( 26.00%)p 2.84( 73.78%)d 0.01( 0.22%) 0.0000 -0.5098 -0.0002 0.0062 0.7438 -0.0092 -0.4295 0.0053 0.0000 0.0000 0.0340 0.0000 0.0000 -0.0196 0.0254 4. (1.95642) BD ( 1) P 1 - F 5 ( 16.15%) 0.4019* P 1 s( 20.95%)p 3.11( 65.15%)d 0.66( 13.90%) 0.0000 0.0000 0.4576 0.0062 -0.0042 0.0000 -0.6969 0.0544 0.0000 -0.4024 0.0314 0.0000 0.0000 0.0000 0.1066 0.0000 0.0000 0.0615 -0.3519 ( 83.85%) 0.9157* F 5 s( 26.00%)p 2.84( 73.78%)d 0.01( 0.22%) 0.0000 0.5098 0.0002 -0.0062 0.7438 -0.0092 0.4295 -0.0053 0.0000 0.0000 0.0340 0.0000 0.0000 0.0196 -0.0254 5. (1.92887) BD ( 1) P 1 - F 6 ( 13.98%) 0.3739* P 1 s( 18.59%)p 2.69( 50.00%)d 1.69( 31.41%) 0.0000 0.0000 0.4311 -0.0046 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 0.0584 0.0000 0.0000 0.0000 0.0000 0.5604 ( 86.02%) 0.9275* F 6 s( 24.24%)p 3.12( 75.59%)d 0.01( 0.17%) 0.0000 0.4923 -0.0017 0.0056 0.0000 0.0000 0.0000 0.0000 0.8693 -0.0107 0.0000 0.0000 0.0000 0.0000 0.0415 6. (2.00000) CR ( 1) P 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. (1.99994) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 3) P 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. (1.99999) CR ( 4) P 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. (1.99999) CR ( 5) P 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. (1.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99996) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99996) CR ( 1) F 5 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99997) CR ( 1) F 6 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99137) LP ( 1) F 2 s( 73.99%)p 0.35( 26.00%)d 0.00( 0.01%) -0.0001 0.8602 -0.0007 0.0029 0.0000 0.0000 0.5099 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 0.0051 17. (1.96606) LP ( 2) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0034 0.0000 0.0000 -0.0340 0.0000 0.0000 18. (1.91518) LP ( 3) F 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.9993 0.0072 0.0000 0.0000 0.0000 0.0000 -0.0364 0.0000 0.0000 0.0000 0.0000 19. (1.99153) LP ( 1) F 3 s( 75.75%)p 0.32( 24.24%)d 0.00( 0.01%) -0.0001 0.8703 0.0006 -0.0027 0.0000 0.0000 0.0000 0.0000 0.4923 -0.0063 0.0000 0.0000 0.0000 0.0000 -0.0088 20. (1.95598) LP ( 2) F 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0052 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0324 0.0000 0.0000 0.0000 21. (1.95598) LP ( 3) F 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0052 0.0000 0.0000 0.0000 0.0000 -0.0324 0.0010 0.0000 22. (1.99137) LP ( 1) F 4 s( 73.99%)p 0.35( 26.00%)d 0.00( 0.01%) -0.0001 0.8602 -0.0007 0.0029 0.4416 -0.0050 -0.2549 0.0029 0.0000 0.0000 0.0086 0.0000 0.0000 -0.0050 0.0051 23. (1.96606) LP ( 2) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0034 0.0000 -0.0294 0.0170 0.0000 0.0000 24. (1.91518) LP ( 3) F 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.4997 0.0036 0.8654 0.0062 0.0000 0.0000 -0.0182 0.0000 0.0000 -0.0315 0.0000 25. (1.99137) LP ( 1) F 5 s( 73.99%)p 0.35( 26.00%)d 0.00( 0.01%) -0.0001 0.8602 -0.0007 0.0029 -0.4416 0.0050 -0.2549 0.0029 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0050 0.0051 26. (1.96606) LP ( 2) F 5 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0034 0.0000 0.0294 0.0170 0.0000 0.0000 27. (1.91518) LP ( 3) F 5 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 -0.4997 -0.0036 0.8654 0.0062 0.0000 0.0000 0.0182 0.0000 0.0000 -0.0315 0.0000 28. (1.99153) LP ( 1) F 6 s( 75.75%)p 0.32( 24.24%)d 0.00( 0.01%) -0.0001 0.8703 0.0006 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.4923 0.0063 0.0000 0.0000 0.0000 0.0000 -0.0088 29. (1.95598) LP ( 2) F 6 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0052 0.0000 0.0000 0.0000 0.0000 0.0010 0.0324 0.0000 0.0000 0.0000 30. (1.95598) LP ( 3) F 6 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0052 0.0000 0.0000 0.0000 0.0000 0.0324 0.0010 0.0000 31. (0.04159) RY*( 1) P 1 s( 0.00%)p 1.00( 28.00%)d 2.57( 72.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1690 0.5014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8486 0.0000 0.0000 0.0000 0.0000 32. (0.04159) RY*( 2) P 1 s( 0.00%)p 1.00( 28.00%)d 2.57( 72.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1690 0.5014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8486 0.0000 33. (0.02241) RY*( 3) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 34. (0.02241) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 35. (0.01015) RY*( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0826 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 36. (0.00341) RY*( 6) P 1 s( 0.00%)p 1.00( 74.28%)d 0.35( 25.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.8618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5072 0.0000 37. (0.00341) RY*( 7) P 1 s( 0.00%)p 1.00( 74.28%)d 0.35( 25.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.8618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5072 0.0000 0.0000 0.0000 0.0000 38. (0.00107) RY*( 8) P 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 0.0000 0.0000 -0.0045 0.9999 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 39. (0.00000) RY*( 9) P 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 40. (0.00055) RY*( 1) F 2 s( 81.73%)p 0.13( 10.47%)d 0.10( 7.79%) 0.0000 0.0046 0.9036 0.0301 0.0000 0.0000 -0.0164 -0.3232 0.0000 0.0000 0.0000 0.0000 0.0000 0.2277 0.1615 41. (0.00023) RY*( 2) F 2 s( 2.52%)p12.64( 31.81%)d26.09( 65.68%) 0.0000 -0.0098 0.0098 0.1580 0.0000 0.0000 0.0232 -0.5635 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3344 -0.7382 42. (0.00021) RY*( 3) F 2 s( 0.00%)p 1.00( 97.07%)d 0.03( 2.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.9852 0.0000 0.0000 -0.1712 0.0000 0.0000 43. (0.00011) RY*( 4) F 2 s( 0.00%)p 1.00( 40.65%)d 1.46( 59.35%) 0.0000 0.0000 0.0000 0.0000 0.0326 -0.6367 0.0000 0.0000 0.0000 0.0000 0.7704 0.0000 0.0000 0.0000 0.0000 44. (0.00008) RY*( 5) F 2 s( 16.66%)p 3.47( 57.81%)d 1.53( 25.53%) 45. (0.00004) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00001) RY*( 7) F 2 s( 0.00%)p 1.00( 3.04%)d31.84( 96.96%) 47. (0.00002) RY*( 8) F 2 s( 95.41%)p 0.00( 0.01%)d 0.05( 4.58%) 48. (0.00001) RY*( 9) F 2 s( 3.70%)p 0.03( 0.11%)d26.03( 96.19%) 49. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 59.48%)d 0.68( 40.52%) 50. (0.00043) RY*( 1) F 3 s( 51.23%)p 0.34( 17.58%)d 0.61( 31.19%) 0.0000 -0.0071 0.7132 0.0592 0.0000 0.0000 0.0000 0.0000 0.0165 -0.4189 0.0000 0.0000 0.0000 0.0000 0.5585 51. (0.00021) RY*( 2) F 3 s( 0.00%)p 1.00( 69.83%)d 0.43( 30.17%) 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8356 0.0000 0.0000 0.0000 0.0000 -0.5222 -0.1703 0.0000 0.0000 0.0000 52. (0.00021) RY*( 3) F 3 s( 0.00%)p 1.00( 69.83%)d 0.43( 30.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8356 0.0000 0.0000 0.0000 0.0000 -0.1703 -0.5222 0.0000 53. (0.00016) RY*( 4) F 3 s( 2.61%)p20.89( 54.53%)d16.42( 42.86%) 0.0000 -0.0083 -0.0914 0.1330 0.0000 0.0000 0.0000 0.0000 0.0367 0.7375 0.0000 0.0000 0.0000 0.0000 0.6547 54. (0.00002) RY*( 5) F 3 s( 0.00%)p 1.00( 2.18%)d44.82( 97.82%) 55. (0.00001) RY*( 6) F 3 s( 0.00%)p 1.00( 28.10%)d 2.56( 71.90%) 56. (0.00002) RY*( 7) F 3 s( 0.00%)p 1.00( 4.24%)d22.57( 95.76%) 57. (0.00001) RY*( 8) F 3 s( 49.06%)p 0.57( 28.00%)d 0.47( 22.93%) 58. (0.00001) RY*( 9) F 3 s( 0.00%)p 1.00( 26.03%)d 2.84( 73.97%) 59. (0.00001) RY*(10) F 3 s( 97.11%)p 0.00( 0.06%)d 0.03( 2.83%) 60. (0.00055) RY*( 1) F 4 s( 81.73%)p 0.13( 10.47%)d 0.10( 7.79%) 0.0000 0.0046 0.9036 0.0301 -0.0142 -0.2799 0.0082 0.1616 0.0000 0.0000 0.1972 0.0000 0.0000 -0.1139 0.1615 61. (0.00023) RY*( 2) F 4 s( 2.52%)p12.64( 31.81%)d26.09( 65.68%) 0.0000 -0.0098 0.0098 0.1580 0.0201 -0.4880 -0.0116 0.2817 0.0000 0.0000 -0.2896 0.0000 0.0000 0.1672 -0.7382 62. (0.00021) RY*( 3) F 4 s( 0.00%)p 1.00( 97.07%)d 0.03( 2.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.9852 0.0000 -0.1482 0.0856 0.0000 0.0000 63. (0.00011) RY*( 4) F 4 s( 0.00%)p 1.00( 40.65%)d 1.46( 59.35%) 0.0000 0.0000 0.0000 0.0000 -0.0163 0.3184 -0.0283 0.5514 0.0000 0.0000 -0.3852 0.0000 0.0000 -0.6672 0.0000 64. (0.00008) RY*( 5) F 4 s( 16.66%)p 3.47( 57.81%)d 1.53( 25.53%) 65. (0.00004) RY*( 6) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 66. (0.00001) RY*( 7) F 4 s( 0.00%)p 1.00( 3.04%)d31.84( 96.96%) 67. (0.00002) RY*( 8) F 4 s( 86.85%)p 0.00( 0.05%)d 0.15( 13.10%) 68. (0.00000) RY*( 9) F 4 s( 5.47%)p 6.02( 32.96%)d11.26( 61.57%) 69. (0.00000) RY*(10) F 4 s( 6.78%)p 3.92( 26.60%)d 9.82( 66.62%) 70. (0.00055) RY*( 1) F 5 s( 81.73%)p 0.13( 10.47%)d 0.10( 7.79%) 0.0000 0.0046 0.9036 0.0301 0.0142 0.2799 0.0082 0.1616 0.0000 0.0000 -0.1972 0.0000 0.0000 -0.1139 0.1615 71. (0.00023) RY*( 2) F 5 s( 2.52%)p12.64( 31.81%)d26.09( 65.68%) 0.0000 -0.0098 0.0098 0.1580 -0.0201 0.4880 -0.0116 0.2817 0.0000 0.0000 0.2896 0.0000 0.0000 0.1672 -0.7382 72. (0.00021) RY*( 3) F 5 s( 0.00%)p 1.00( 97.07%)d 0.03( 2.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.9852 0.0000 0.1482 0.0856 0.0000 0.0000 73. (0.00011) RY*( 4) F 5 s( 0.00%)p 1.00( 40.65%)d 1.46( 59.35%) 0.0000 0.0000 0.0000 0.0000 0.0163 -0.3184 -0.0283 0.5514 0.0000 0.0000 0.3852 0.0000 0.0000 -0.6672 0.0000 74. (0.00008) RY*( 5) F 5 s( 16.66%)p 3.47( 57.81%)d 1.53( 25.53%) 75. (0.00004) RY*( 6) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00001) RY*( 7) F 5 s( 0.00%)p 1.00( 3.04%)d31.84( 96.96%) 77. (0.00002) RY*( 8) F 5 s( 86.85%)p 0.00( 0.05%)d 0.15( 13.10%) 78. (0.00000) RY*( 9) F 5 s( 5.47%)p 6.02( 32.96%)d11.26( 61.57%) 79. (0.00000) RY*(10) F 5 s( 6.78%)p 3.92( 26.60%)d 9.82( 66.62%) 80. (0.00043) RY*( 1) F 6 s( 51.23%)p 0.34( 17.58%)d 0.61( 31.19%) 0.0000 -0.0071 0.7132 0.0592 0.0000 0.0000 0.0000 0.0000 -0.0165 0.4189 0.0000 0.0000 0.0000 0.0000 0.5585 81. (0.00021) RY*( 2) F 6 s( 0.00%)p 1.00( 69.83%)d 0.43( 30.17%) 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8356 0.0000 0.0000 0.0000 0.0000 -0.5222 0.1703 0.0000 0.0000 0.0000 82. (0.00021) RY*( 3) F 6 s( 0.00%)p 1.00( 69.83%)d 0.43( 30.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8356 0.0000 0.0000 0.0000 0.0000 0.1703 -0.5222 0.0000 83. (0.00016) RY*( 4) F 6 s( 2.61%)p20.89( 54.53%)d16.42( 42.86%) 0.0000 -0.0083 -0.0914 0.1330 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.7375 0.0000 0.0000 0.0000 0.0000 0.6547 84. (0.00002) RY*( 5) F 6 s( 0.00%)p 1.00( 2.18%)d44.82( 97.82%) 85. (0.00001) RY*( 6) F 6 s( 0.00%)p 1.00( 28.10%)d 2.56( 71.90%) 86. (0.00002) RY*( 7) F 6 s( 0.00%)p 1.00( 4.24%)d22.57( 95.76%) 87. (0.00001) RY*( 8) F 6 s( 49.06%)p 0.57( 28.00%)d 0.47( 22.93%) 88. (0.00001) RY*( 9) F 6 s( 0.00%)p 1.00( 26.03%)d 2.84( 73.97%) 89. (0.00001) RY*(10) F 6 s( 97.11%)p 0.00( 0.06%)d 0.03( 2.83%) 90. (0.15405) BD*( 1) P 1 - F 2 ( 83.85%) 0.9157* P 1 s( 20.95%)p 3.11( 65.15%)d 0.66( 13.90%) 0.0000 0.0000 -0.4576 -0.0062 0.0042 0.0000 0.0000 0.0000 0.0000 -0.8047 0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1231 0.3519 ( 16.15%) -0.4019* F 2 s( 26.00%)p 2.84( 73.78%)d 0.01( 0.22%) 0.0000 -0.5098 -0.0002 0.0062 0.0000 0.0000 0.8589 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0393 0.0254 91. (0.11719) BD*( 1) P 1 - F 3 ( 86.02%) 0.9275* P 1 s( 18.59%)p 2.69( 50.00%)d 1.69( 31.41%) 0.0000 0.0000 -0.4311 0.0046 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 0.0584 0.0000 0.0000 0.0000 0.0000 -0.5604 ( 13.98%) -0.3739* F 3 s( 24.24%)p 3.12( 75.59%)d 0.01( 0.17%) 0.0000 -0.4923 0.0017 -0.0056 0.0000 0.0000 0.0000 0.0000 0.8693 -0.0107 0.0000 0.0000 0.0000 0.0000 -0.0415 92. (0.15405) BD*( 1) P 1 - F 4 ( 83.85%) 0.9157* P 1 s( 20.95%)p 3.11( 65.15%)d 0.66( 13.90%) 0.0000 0.0000 -0.4576 -0.0062 0.0042 0.0000 -0.6969 0.0544 0.0000 0.4024 -0.0314 0.0000 0.0000 0.0000 0.1066 0.0000 0.0000 -0.0615 0.3519 ( 16.15%) -0.4019* F 4 s( 26.00%)p 2.84( 73.78%)d 0.01( 0.22%) 0.0000 -0.5098 -0.0002 0.0062 0.7438 -0.0092 -0.4295 0.0053 0.0000 0.0000 0.0340 0.0000 0.0000 -0.0196 0.0254 93. (0.15405) BD*( 1) P 1 - F 5 ( 83.85%) 0.9157* P 1 s( 20.95%)p 3.11( 65.15%)d 0.66( 13.90%) 0.0000 0.0000 0.4576 0.0062 -0.0042 0.0000 -0.6969 0.0544 0.0000 -0.4024 0.0314 0.0000 0.0000 0.0000 0.1066 0.0000 0.0000 0.0615 -0.3519 ( 16.15%) -0.4019* F 5 s( 26.00%)p 2.84( 73.78%)d 0.01( 0.22%) 0.0000 0.5098 0.0002 -0.0062 0.7438 -0.0092 0.4295 -0.0053 0.0000 0.0000 0.0340 0.0000 0.0000 0.0196 -0.0254 94. (0.11719) BD*( 1) P 1 - F 6 ( 86.02%) 0.9275* P 1 s( 18.59%)p 2.69( 50.00%)d 1.69( 31.41%) 0.0000 0.0000 0.4311 -0.0046 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 0.0584 0.0000 0.0000 0.0000 0.0000 0.5604 ( 13.98%) -0.3739* F 6 s( 24.24%)p 3.12( 75.59%)d 0.01( 0.17%) 0.0000 0.4923 -0.0017 0.0056 0.0000 0.0000 0.0000 0.0000 0.8693 -0.0107 0.0000 0.0000 0.0000 0.0000 0.0415 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 ======================================================================================== 16. LP ( 1) F 2 -- -- 90.0 90.0 -- -- -- -- 17. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 21. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- 22. LP ( 1) F 4 -- -- 90.0 330.0 -- -- -- -- 23. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 24. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- 25. LP ( 1) F 5 -- -- 90.0 210.0 -- -- -- -- 26. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 27. LP ( 3) F 5 -- -- 90.0 120.0 -- -- -- -- 29. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 30. LP ( 3) F 6 -- -- 90.0 90.0 -- -- -- -- 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) P 1 - F 2 / 91. BD*( 1) P 1 - F 3 22.63 1.42 0.163 1. BD ( 1) P 1 - F 2 / 94. BD*( 1) P 1 - F 6 22.63 1.42 0.163 2. BD ( 1) P 1 - F 3 / 90. BD*( 1) P 1 - F 2 20.87 1.13 0.140 2. BD ( 1) P 1 - F 3 / 91. BD*( 1) P 1 - F 3 0.93 1.30 0.031 2. BD ( 1) P 1 - F 3 / 92. BD*( 1) P 1 - F 4 20.87 1.13 0.140 2. BD ( 1) P 1 - F 3 / 93. BD*( 1) P 1 - F 5 20.87 1.13 0.140 2. BD ( 1) P 1 - F 3 / 94. BD*( 1) P 1 - F 6 22.81 1.30 0.156 3. BD ( 1) P 1 - F 4 / 91. BD*( 1) P 1 - F 3 22.63 1.42 0.163 3. BD ( 1) P 1 - F 4 / 94. BD*( 1) P 1 - F 6 22.63 1.42 0.163 4. BD ( 1) P 1 - F 5 / 91. BD*( 1) P 1 - F 3 22.63 1.42 0.163 4. BD ( 1) P 1 - F 5 / 94. BD*( 1) P 1 - F 6 22.63 1.42 0.163 5. BD ( 1) P 1 - F 6 / 90. BD*( 1) P 1 - F 2 20.87 1.13 0.140 5. BD ( 1) P 1 - F 6 / 91. BD*( 1) P 1 - F 3 22.81 1.30 0.156 5. BD ( 1) P 1 - F 6 / 92. BD*( 1) P 1 - F 4 20.87 1.13 0.140 5. BD ( 1) P 1 - F 6 / 93. BD*( 1) P 1 - F 5 20.87 1.13 0.140 5. BD ( 1) P 1 - F 6 / 94. BD*( 1) P 1 - F 6 0.93 1.30 0.031 7. CR ( 2) P 1 / 90. BD*( 1) P 1 - F 2 0.71 11.53 0.084 7. CR ( 2) P 1 / 91. BD*( 1) P 1 - F 3 1.00 11.70 0.099 7. CR ( 2) P 1 / 92. BD*( 1) P 1 - F 4 0.71 11.53 0.084 7. CR ( 2) P 1 / 93. BD*( 1) P 1 - F 5 0.71 11.53 0.084 7. CR ( 2) P 1 / 94. BD*( 1) P 1 - F 6 1.00 11.70 0.099 11. CR ( 1) F 2 / 32. RY*( 2) P 1 0.76 25.19 0.125 12. CR ( 1) F 3 / 35. RY*( 5) P 1 0.70 24.82 0.118 12. CR ( 1) F 3 / 94. BD*( 1) P 1 - F 6 2.55 24.94 0.232 13. CR ( 1) F 4 / 31. RY*( 1) P 1 0.57 25.19 0.108 14. CR ( 1) F 5 / 31. RY*( 1) P 1 0.57 25.19 0.108 15. CR ( 1) F 6 / 35. RY*( 5) P 1 0.70 24.82 0.118 15. CR ( 1) F 6 / 91. BD*( 1) P 1 - F 3 2.55 24.94 0.232 16. LP ( 1) F 2 / 32. RY*( 2) P 1 0.88 1.75 0.035 16. LP ( 1) F 2 / 36. RY*( 6) P 1 1.21 1.53 0.038 16. LP ( 1) F 2 / 91. BD*( 1) P 1 - F 3 0.72 1.54 0.031 16. LP ( 1) F 2 / 92. BD*( 1) P 1 - F 4 1.40 1.37 0.041 16. LP ( 1) F 2 / 93. BD*( 1) P 1 - F 5 1.40 1.37 0.041 16. LP ( 1) F 2 / 94. BD*( 1) P 1 - F 6 0.72 1.54 0.031 17. LP ( 2) F 2 / 33. RY*( 3) P 1 4.79 1.10 0.065 17. LP ( 2) F 2 / 91. BD*( 1) P 1 - F 3 5.24 0.91 0.063 17. LP ( 2) F 2 / 94. BD*( 1) P 1 - F 6 5.24 0.91 0.063 18. LP ( 3) F 2 / 31. RY*( 1) P 1 5.61 1.12 0.072 18. LP ( 3) F 2 / 37. RY*( 7) P 1 0.83 0.90 0.025 18. LP ( 3) F 2 / 92. BD*( 1) P 1 - F 4 9.88 0.74 0.078 18. LP ( 3) F 2 / 93. BD*( 1) P 1 - F 5 9.88 0.74 0.078 19. LP ( 1) F 3 / 35. RY*( 5) P 1 2.48 1.39 0.052 19. LP ( 1) F 3 / 90. BD*( 1) P 1 - F 2 0.69 1.34 0.028 19. LP ( 1) F 3 / 92. BD*( 1) P 1 - F 4 0.69 1.34 0.028 19. LP ( 1) F 3 / 93. BD*( 1) P 1 - F 5 0.69 1.34 0.028 19. LP ( 1) F 3 / 94. BD*( 1) P 1 - F 6 7.80 1.51 0.100 20. LP ( 2) F 3 / 34. RY*( 4) P 1 4.79 1.06 0.064 20. LP ( 2) F 3 / 92. BD*( 1) P 1 - F 4 5.52 0.70 0.057 20. LP ( 2) F 3 / 93. BD*( 1) P 1 - F 5 5.52 0.70 0.057 21. LP ( 3) F 3 / 33. RY*( 3) P 1 4.79 1.06 0.064 21. LP ( 3) F 3 / 90. BD*( 1) P 1 - F 2 7.36 0.70 0.066 21. LP ( 3) F 3 / 92. BD*( 1) P 1 - F 4 1.84 0.70 0.033 21. LP ( 3) F 3 / 93. BD*( 1) P 1 - F 5 1.84 0.70 0.033 22. LP ( 1) F 4 / 31. RY*( 1) P 1 0.66 1.75 0.031 22. LP ( 1) F 4 / 37. RY*( 7) P 1 0.90 1.53 0.033 22. LP ( 1) F 4 / 90. BD*( 1) P 1 - F 2 1.40 1.37 0.041 22. LP ( 1) F 4 / 91. BD*( 1) P 1 - F 3 0.72 1.54 0.031 22. LP ( 1) F 4 / 93. BD*( 1) P 1 - F 5 1.40 1.37 0.041 22. LP ( 1) F 4 / 94. BD*( 1) P 1 - F 6 0.72 1.54 0.031 23. LP ( 2) F 4 / 33. RY*( 3) P 1 1.20 1.10 0.033 23. LP ( 2) F 4 / 34. RY*( 4) P 1 3.59 1.10 0.056 23. LP ( 2) F 4 / 91. BD*( 1) P 1 - F 3 5.24 0.91 0.063 23. LP ( 2) F 4 / 94. BD*( 1) P 1 - F 6 5.24 0.91 0.063 24. LP ( 3) F 4 / 31. RY*( 1) P 1 1.40 1.12 0.036 24. LP ( 3) F 4 / 32. RY*( 2) P 1 4.21 1.12 0.062 24. LP ( 3) F 4 / 36. RY*( 6) P 1 0.62 0.90 0.022 24. LP ( 3) F 4 / 90. BD*( 1) P 1 - F 2 9.88 0.74 0.078 24. LP ( 3) F 4 / 93. BD*( 1) P 1 - F 5 9.88 0.74 0.078 25. LP ( 1) F 5 / 31. RY*( 1) P 1 0.66 1.75 0.031 25. LP ( 1) F 5 / 37. RY*( 7) P 1 0.90 1.53 0.033 25. LP ( 1) F 5 / 90. BD*( 1) P 1 - F 2 1.40 1.37 0.041 25. LP ( 1) F 5 / 91. BD*( 1) P 1 - F 3 0.72 1.54 0.031 25. LP ( 1) F 5 / 92. BD*( 1) P 1 - F 4 1.40 1.37 0.041 25. LP ( 1) F 5 / 94. BD*( 1) P 1 - F 6 0.72 1.54 0.031 26. LP ( 2) F 5 / 33. RY*( 3) P 1 1.20 1.10 0.033 26. LP ( 2) F 5 / 34. RY*( 4) P 1 3.59 1.10 0.056 26. LP ( 2) F 5 / 91. BD*( 1) P 1 - F 3 5.24 0.91 0.063 26. LP ( 2) F 5 / 94. BD*( 1) P 1 - F 6 5.24 0.91 0.063 27. LP ( 3) F 5 / 31. RY*( 1) P 1 1.40 1.12 0.036 27. LP ( 3) F 5 / 32. RY*( 2) P 1 4.21 1.12 0.062 27. LP ( 3) F 5 / 36. RY*( 6) P 1 0.62 0.90 0.022 27. LP ( 3) F 5 / 90. BD*( 1) P 1 - F 2 9.88 0.74 0.078 27. LP ( 3) F 5 / 92. BD*( 1) P 1 - F 4 9.88 0.74 0.078 28. LP ( 1) F 6 / 35. RY*( 5) P 1 2.48 1.39 0.052 28. LP ( 1) F 6 / 90. BD*( 1) P 1 - F 2 0.69 1.34 0.028 28. LP ( 1) F 6 / 91. BD*( 1) P 1 - F 3 7.80 1.51 0.100 28. LP ( 1) F 6 / 92. BD*( 1) P 1 - F 4 0.69 1.34 0.028 28. LP ( 1) F 6 / 93. BD*( 1) P 1 - F 5 0.69 1.34 0.028 29. LP ( 2) F 6 / 34. RY*( 4) P 1 4.79 1.06 0.064 29. LP ( 2) F 6 / 92. BD*( 1) P 1 - F 4 5.52 0.70 0.057 29. LP ( 2) F 6 / 93. BD*( 1) P 1 - F 5 5.52 0.70 0.057 30. LP ( 3) F 6 / 33. RY*( 3) P 1 4.79 1.06 0.064 30. LP ( 3) F 6 / 90. BD*( 1) P 1 - F 2 7.36 0.70 0.066 30. LP ( 3) F 6 / 92. BD*( 1) P 1 - F 4 1.84 0.70 0.033 30. LP ( 3) F 6 / 93. BD*( 1) P 1 - F 5 1.84 0.70 0.033 90. BD*( 1) P 1 - F 2 / 32. RY*( 2) P 1 18.98 0.38 0.243 90. BD*( 1) P 1 - F 2 / 36. RY*( 6) P 1 2.46 0.16 0.063 90. BD*( 1) P 1 - F 2 / 39. RY*( 9) P 1 0.66 1.57 0.104 90. BD*( 1) P 1 - F 2 / 40. RY*( 1) F 2 0.68 1.59 0.105 90. BD*( 1) P 1 - F 2 / 91. BD*( 1) P 1 - F 3 28.16 0.17 0.169 90. BD*( 1) P 1 - F 2 / 94. BD*( 1) P 1 - F 6 28.16 0.17 0.169 91. BD*( 1) P 1 - F 3 / 53. RY*( 4) F 3 0.87 1.01 0.109 92. BD*( 1) P 1 - F 4 / 31. RY*( 1) P 1 14.23 0.38 0.211 92. BD*( 1) P 1 - F 4 / 32. RY*( 2) P 1 4.74 0.38 0.122 92. BD*( 1) P 1 - F 4 / 36. RY*( 6) P 1 0.61 0.16 0.032 92. BD*( 1) P 1 - F 4 / 37. RY*( 7) P 1 1.84 0.16 0.055 92. BD*( 1) P 1 - F 4 / 39. RY*( 9) P 1 0.66 1.57 0.104 92. BD*( 1) P 1 - F 4 / 60. RY*( 1) F 4 0.68 1.59 0.105 92. BD*( 1) P 1 - F 4 / 91. BD*( 1) P 1 - F 3 28.16 0.17 0.169 92. BD*( 1) P 1 - F 4 / 94. BD*( 1) P 1 - F 6 28.16 0.17 0.169 93. BD*( 1) P 1 - F 5 / 31. RY*( 1) P 1 14.23 0.38 0.211 93. BD*( 1) P 1 - F 5 / 32. RY*( 2) P 1 4.74 0.38 0.122 93. BD*( 1) P 1 - F 5 / 36. RY*( 6) P 1 0.61 0.16 0.032 93. BD*( 1) P 1 - F 5 / 37. RY*( 7) P 1 1.84 0.16 0.055 93. BD*( 1) P 1 - F 5 / 39. RY*( 9) P 1 0.66 1.57 0.104 93. BD*( 1) P 1 - F 5 / 70. RY*( 1) F 5 0.68 1.59 0.105 93. BD*( 1) P 1 - F 5 / 91. BD*( 1) P 1 - F 3 28.16 0.17 0.169 93. BD*( 1) P 1 - F 5 / 94. BD*( 1) P 1 - F 6 28.16 0.17 0.169 94. BD*( 1) P 1 - F 6 / 83. RY*( 4) F 6 0.87 1.01 0.109 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5P) 1. BD ( 1) P 1 - F 2 1.95642 -0.98923 91(g),94(g) 2. BD ( 1) P 1 - F 3 1.92887 -0.87096 94(g),90(g),92(g),93(g) 91(g) 3. BD ( 1) P 1 - F 4 1.95642 -0.98923 91(g),94(g) 4. BD ( 1) P 1 - F 5 1.95642 -0.98923 91(g),94(g) 5. BD ( 1) P 1 - F 6 1.92887 -0.87096 91(g),90(g),92(g),93(g) 94(g) 6. CR ( 1) P 1 2.00000 -72.84993 7. CR ( 2) P 1 1.99994 -11.26853 91(g),94(g),90(g),92(g) 93(g) 8. CR ( 3) P 1 1.99999 -4.96990 9. CR ( 4) P 1 1.99999 -4.96990 10. CR ( 5) P 1 1.99999 -4.96673 11. CR ( 1) F 2 1.99996 -24.54926 32(v) 12. CR ( 1) F 3 1.99997 -24.50874 94(v),35(v) 13. CR ( 1) F 4 1.99996 -24.54926 31(v) 14. CR ( 1) F 5 1.99996 -24.54926 31(v) 15. CR ( 1) F 6 1.99997 -24.50874 91(v),35(v) 16. LP ( 1) F 2 1.99137 -1.11147 92(v),93(v),36(v),32(v) 91(v),94(v) 17. LP ( 2) F 2 1.96606 -0.48054 91(v),94(v),33(v) 18. LP ( 3) F 2 1.91518 -0.48222 92(v),93(v),31(v),37(v) 19. LP ( 1) F 3 1.99153 -1.07963 94(v),35(v),90(v),92(v) 93(v) 20. LP ( 2) F 3 1.95598 -0.43687 92(v),93(v),34(v) 21. LP ( 3) F 3 1.95598 -0.43687 90(v),33(v),92(v),93(v) 22. LP ( 1) F 4 1.99137 -1.11147 90(v),93(v),37(v),91(v) 94(v),31(v) 23. LP ( 2) F 4 1.96606 -0.48054 91(v),94(v),34(v),33(v) 24. LP ( 3) F 4 1.91518 -0.48222 90(v),93(v),32(v),31(v) 36(v) 25. LP ( 1) F 5 1.99137 -1.11147 90(v),92(v),37(v),91(v) 94(v),31(v) 26. LP ( 2) F 5 1.96606 -0.48054 91(v),94(v),34(v),33(v) 27. LP ( 3) F 5 1.91518 -0.48222 90(v),92(v),32(v),31(v) 36(v) 28. LP ( 1) F 6 1.99153 -1.07963 91(v),35(v),90(v),92(v) 93(v) 29. LP ( 2) F 6 1.95598 -0.43687 92(v),93(v),34(v) 30. LP ( 3) F 6 1.95598 -0.43687 90(v),33(v),92(v),93(v) 31. RY*( 1) P 1 0.04159 0.64135 32. RY*( 2) P 1 0.04159 0.64135 33. RY*( 3) P 1 0.02241 0.62378 34. RY*( 4) P 1 0.02241 0.62378 35. RY*( 5) P 1 0.01015 0.31305 36. RY*( 6) P 1 0.00341 0.41882 37. RY*( 7) P 1 0.00341 0.41882 38. RY*( 8) P 1 0.00107 1.80407 39. RY*( 9) P 1 0.00000 1.82516 40. RY*( 1) F 2 0.00055 1.84773 41. RY*( 2) F 2 0.00023 2.34821 42. RY*( 3) F 2 0.00021 1.36827 43. RY*( 4) F 2 0.00011 1.85071 44. RY*( 5) F 2 0.00008 1.54649 45. RY*( 6) F 2 0.00004 1.76682 46. RY*( 7) F 2 0.00001 1.89045 47. RY*( 8) F 2 0.00002 3.91849 48. RY*( 9) F 2 0.00001 2.11255 49. RY*( 10) F 2 0.00000 1.43144 50. RY*( 1) F 3 0.00043 2.79825 51. RY*( 2) F 3 0.00021 1.50543 52. RY*( 3) F 3 0.00021 1.50543 53. RY*( 4) F 3 0.00016 1.44357 54. RY*( 5) F 3 0.00002 1.91168 55. RY*( 6) F 3 0.00001 1.66374 56. RY*( 7) F 3 0.00002 1.88792 57. RY*( 8) F 3 0.00001 2.68196 58. RY*( 9) F 3 0.00001 1.68749 59. RY*( 10) F 3 0.00001 3.06807 60. RY*( 1) F 4 0.00055 1.84773 61. RY*( 2) F 4 0.00023 2.34821 62. RY*( 3) F 4 0.00021 1.36827 63. RY*( 4) F 4 0.00011 1.85071 64. RY*( 5) F 4 0.00008 1.54649 65. RY*( 6) F 4 0.00004 1.76682 66. RY*( 7) F 4 0.00001 1.89045 67. RY*( 8) F 4 0.00002 3.85541 68. RY*( 9) F 4 0.00000 1.76376 69. RY*( 10) F 4 0.00000 1.84333 70. RY*( 1) F 5 0.00055 1.84773 71. RY*( 2) F 5 0.00023 2.34821 72. RY*( 3) F 5 0.00021 1.36827 73. RY*( 4) F 5 0.00011 1.85071 74. RY*( 5) F 5 0.00008 1.54649 75. RY*( 6) F 5 0.00004 1.76682 76. RY*( 7) F 5 0.00001 1.89045 77. RY*( 8) F 5 0.00002 3.85541 78. RY*( 9) F 5 0.00000 1.76376 79. RY*( 10) F 5 0.00000 1.84333 80. RY*( 1) F 6 0.00043 2.79825 81. RY*( 2) F 6 0.00021 1.50543 82. RY*( 3) F 6 0.00021 1.50543 83. RY*( 4) F 6 0.00016 1.44357 84. RY*( 5) F 6 0.00002 1.91168 85. RY*( 6) F 6 0.00001 1.66374 86. RY*( 7) F 6 0.00002 1.88792 87. RY*( 8) F 6 0.00001 2.68196 88. RY*( 9) F 6 0.00001 1.68749 89. RY*( 10) F 6 0.00001 3.06807 90. BD*( 1) P 1 - F 2 0.15405 0.25901 92(g),93(g),91(g),94(g) 32(g),36(g),40(g),39(g) 91. BD*( 1) P 1 - F 3 0.11719 0.43135 94(g),90(g),92(g),93(g) 35(g),53(g) 92. BD*( 1) P 1 - F 4 0.15405 0.25901 93(g),90(g),91(g),94(g) 31(g),32(g),37(g),60(g) 39(g),36(g) 93. BD*( 1) P 1 - F 5 0.15405 0.25901 92(g),90(g),91(g),94(g) 31(g),32(g),37(g),70(g) 39(g),36(g) 94. BD*( 1) P 1 - F 6 0.11719 0.43135 91(g),90(g),92(g),93(g) 35(g),83(g) ------------------------------- Total Lewis 59.15148 ( 98.5858%) Valence non-Lewis 0.69654 ( 1.1609%) Rydberg non-Lewis 0.15198 ( 0.2533%) ------------------------------- Total unit 1 60.00000 (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 15 0.000000000 0.000000000 0.000000000 2 9 -0.030334890 0.017513857 0.000000000 3 9 0.000000000 0.000000000 0.017966506 4 9 0.030334890 0.017513857 0.000000000 5 9 0.000000000 -0.035027714 0.000000000 6 9 0.000000000 0.000000000 -0.017966506 ------------------------------------------------------------------- Cartesian Forces: Max 0.035027714 RMS 0.015503428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035027714 RMS 0.013715134 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08513 0.10072 0.12044 0.14206 0.14206 Eigenvalues --- 0.18744 0.22100 0.55288 0.55288 0.67542 Eigenvalues --- 0.67542 0.67542 RFO step: Lambda=-6.55137133D-03 EMin= 8.51336576D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02082766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.31D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89128 0.03503 0.00000 0.05136 0.05136 2.94264 R2 2.98577 0.01797 0.00000 0.03212 0.03212 3.01788 R3 2.89128 0.03503 0.00000 0.05136 0.05136 2.94264 R4 2.89128 0.03503 0.00000 0.05136 0.05136 2.94264 R5 2.98577 0.01797 0.00000 0.03212 0.03212 3.01788 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.035028 0.000450 NO RMS Force 0.013715 0.000300 NO Maximum Displacement 0.051363 0.001800 NO RMS Displacement 0.020828 0.001200 NO Predicted change in Energy=-3.308365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 -1.348557 0.778590 0.000000 3 9 0 0.000000 0.000000 1.596995 4 9 0 1.348557 0.778590 0.000000 5 9 0 0.000000 -1.557180 0.000000 6 9 0 0.000000 0.000000 -1.596995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.557180 0.000000 3 F 1.596995 2.230516 0.000000 4 F 1.557180 2.697115 2.230516 0.000000 5 F 1.557180 2.697115 2.230516 2.697115 0.000000 6 F 1.596995 2.230516 3.193990 2.230516 2.230516 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.557180 0.000000 3 9 0 0.000000 0.000000 1.596995 4 9 0 1.348557 -0.778590 0.000000 5 9 0 -1.348557 -0.778590 0.000000 6 9 0 0.000000 0.000000 -1.596995 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6568000 3.0443046 3.0443046 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 30 alpha electrons 30 beta electrons nuclear repulsion energy 403.4956633466 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= 4.34D-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: "C:\Users\CB3218\Documents\GaussView\P. Hunt\PF5\CB_PF5_Optimisation_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') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A1') (E') (E') (A2") (A1') ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=17329077. 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) = -840.676025490 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0058 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 15 0.000000000 0.000000000 0.000000000 2 9 -0.008204879 0.004737089 0.000000000 3 9 0.000000000 0.000000000 0.001640756 4 9 0.008204879 0.004737089 0.000000000 5 9 0.000000000 -0.009474178 0.000000000 6 9 0.000000000 0.000000000 -0.001640756 ------------------------------------------------------------------- Cartesian Forces: Max 0.009474178 RMS 0.003906293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009474178 RMS 0.003455709 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.00D-03 DEPred=-3.31D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 9.99D-02 DXNew= 5.0454D-01 2.9966D-01 Trust test= 1.21D+00 RLast= 9.99D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08513 0.10072 0.12044 0.14206 0.14206 Eigenvalues --- 0.18744 0.22100 0.49949 0.55288 0.57472 Eigenvalues --- 0.67542 0.67542 RFO step: Lambda=-5.35702980D-05 EMin= 8.51336576D-02 Quartic linear search produced a step of 0.34774. Iteration 1 RMS(Cart)= 0.00753427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.00D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94264 0.00947 0.01786 0.00258 0.02044 2.96308 R2 3.01788 0.00164 0.01117 -0.00605 0.00511 3.02300 R3 2.94264 0.00947 0.01786 0.00258 0.02044 2.96308 R4 2.94264 0.00947 0.01786 0.00258 0.02044 2.96308 R5 3.01788 0.00164 0.01117 -0.00605 0.00511 3.02300 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.009474 0.000450 NO RMS Force 0.003456 0.000300 NO Maximum Displacement 0.020439 0.001800 NO RMS Displacement 0.007534 0.001200 NO Predicted change in Energy=-2.694727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 -1.357924 0.783998 0.000000 3 9 0 0.000000 0.000000 1.599701 4 9 0 1.357924 0.783998 0.000000 5 9 0 0.000000 -1.567996 0.000000 6 9 0 0.000000 0.000000 -1.599701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.567996 0.000000 3 F 1.599701 2.240012 0.000000 4 F 1.567996 2.715849 2.240012 0.000000 5 F 1.567996 2.715849 2.240012 2.715849 0.000000 6 F 1.599701 2.240012 3.199402 2.240012 2.240012 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.567996 0.000000 3 9 0 0.000000 0.000000 1.599701 4 9 0 1.357924 -0.783998 0.000000 5 9 0 -1.357924 -0.783998 0.000000 6 9 0 0.000000 0.000000 -1.599701 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6065249 3.0207950 3.0207950 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 30 alpha electrons 30 beta electrons nuclear repulsion energy 401.5545662298 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= 4.41D-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: "C:\Users\CB3218\Documents\GaussView\P. Hunt\PF5\CB_PF5_Optimisation_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') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=17329077. 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) = -840.676335311 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 9 -0.000628619 0.000362933 0.000000000 3 9 0.000000000 0.000000000 -0.001652159 4 9 0.000628619 0.000362933 0.000000000 5 9 0.000000000 -0.000725867 0.000000000 6 9 0.000000000 0.000000000 0.001652159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652159 RMS 0.000625384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001652159 RMS 0.000553247 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.10D-04 DEPred=-2.69D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 5.0454D-01 1.0840D-01 Trust test= 1.15D+00 RLast= 3.61D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08513 0.10072 0.12044 0.14206 0.14206 Eigenvalues --- 0.18744 0.22100 0.42528 0.55288 0.59417 Eigenvalues --- 0.67542 0.67542 RFO step: Lambda=-1.18381763D-05 EMin= 8.51336576D-02 Quartic linear search produced a step of 0.04999. Iteration 1 RMS(Cart)= 0.00105287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.91D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96308 0.00073 0.00102 0.00077 0.00179 2.96488 R2 3.02300 -0.00165 0.00026 -0.00307 -0.00282 3.02018 R3 2.96308 0.00073 0.00102 0.00077 0.00179 2.96488 R4 2.96308 0.00073 0.00102 0.00077 0.00179 2.96488 R5 3.02300 -0.00165 0.00026 -0.00307 -0.00282 3.02018 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.001652 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.002816 0.001800 NO RMS Displacement 0.001053 0.001200 YES Predicted change in Energy=-6.576202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 -1.358746 0.784472 0.000000 3 9 0 0.000000 0.000000 1.598211 4 9 0 1.358746 0.784472 0.000000 5 9 0 0.000000 -1.568945 0.000000 6 9 0 0.000000 0.000000 -1.598211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.568945 0.000000 3 F 1.598211 2.239613 0.000000 4 F 1.568945 2.717492 2.239613 0.000000 5 F 1.568945 2.717492 2.239613 2.717492 0.000000 6 F 1.598211 2.239613 3.196422 2.239613 2.239613 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.568945 0.000000 3 9 0 0.000000 0.000000 1.598211 4 9 0 1.358746 -0.784472 0.000000 5 9 0 -1.358746 -0.784472 0.000000 6 9 0 0.000000 0.000000 -1.598211 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6021652 3.0225340 3.0225340 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 30 alpha electrons 30 beta electrons nuclear repulsion energy 401.5595379074 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= 4.42D-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: "C:\Users\CB3218\Documents\GaussView\P. Hunt\PF5\CB_PF5_Optimisation_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') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=17329077. 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) = -840.676344442 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 9 -0.000116874 0.000067477 0.000000000 3 9 0.000000000 0.000000000 -0.000767957 4 9 0.000116874 0.000067477 0.000000000 5 9 0.000000000 -0.000134955 0.000000000 6 9 0.000000000 0.000000000 0.000767957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767957 RMS 0.000261848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000767957 RMS 0.000231644 Search for a local minimum. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.13D-06 DEPred=-6.58D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-03 DXNew= 5.0454D-01 1.5148D-02 Trust test= 1.39D+00 RLast= 5.05D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.08513 0.10072 0.12044 0.14206 0.14206 Eigenvalues --- 0.18744 0.22100 0.31961 0.50065 0.55288 Eigenvalues --- 0.67542 0.67542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.64123097D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62391 -0.62391 Iteration 1 RMS(Cart)= 0.00069008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.59D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96488 0.00013 0.00112 -0.00046 0.00066 2.96553 R2 3.02018 -0.00077 -0.00176 -0.00044 -0.00220 3.01798 R3 2.96488 0.00013 0.00112 -0.00046 0.00066 2.96553 R4 2.96488 0.00013 0.00112 -0.00046 0.00066 2.96553 R5 3.02018 -0.00077 -0.00176 -0.00044 -0.00220 3.01798 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.002198 0.001800 NO RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-1.820615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 -1.359047 0.784646 0.000000 3 9 0 0.000000 0.000000 1.597048 4 9 0 1.359047 0.784646 0.000000 5 9 0 0.000000 -1.569292 0.000000 6 9 0 0.000000 0.000000 -1.597048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.569292 0.000000 3 F 1.597048 2.239027 0.000000 4 F 1.569292 2.718094 2.239027 0.000000 5 F 1.569292 2.718094 2.239027 2.718094 0.000000 6 F 1.597048 2.239027 3.194096 2.239027 2.239027 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.569292 0.000000 3 9 0 0.000000 0.000000 1.597048 4 9 0 1.359047 -0.784646 0.000000 5 9 0 -1.359047 -0.784646 0.000000 6 9 0 0.000000 0.000000 -1.597048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6005700 3.0245258 3.0245258 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 30 alpha electrons 30 beta electrons nuclear repulsion energy 401.6237346300 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= 4.42D-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: "C:\Users\CB3218\Documents\GaussView\P. Hunt\PF5\CB_PF5_Optimisation_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') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=17329077. 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) = -840.676346284 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 9 0.000022993 -0.000013275 0.000000000 3 9 0.000000000 0.000000000 -0.000020945 4 9 -0.000022993 -0.000013275 0.000000000 5 9 0.000000000 0.000026550 0.000000000 6 9 0.000000000 0.000000000 0.000020945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026550 RMS 0.000012893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026550 RMS 0.000011406 Search for a local minimum. Step number 5 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.84D-06 DEPred=-1.82D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-03 DXNew= 5.0454D-01 9.9285D-03 Trust test= 1.01D+00 RLast= 3.31D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.08513 0.10072 0.12044 0.14206 0.14206 Eigenvalues --- 0.18744 0.22100 0.32133 0.45178 0.55288 Eigenvalues --- 0.67542 0.67542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda= 0.00000000D+00. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.00774 -0.00774 0.00000 Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.08D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96553 -0.00003 0.00001 -0.00006 -0.00006 2.96547 R2 3.01798 -0.00002 -0.00002 -0.00003 -0.00005 3.01794 R3 2.96553 -0.00003 0.00001 -0.00006 -0.00006 2.96547 R4 2.96553 -0.00003 0.00001 -0.00006 -0.00006 2.96547 R5 3.01798 -0.00002 -0.00002 -0.00003 -0.00005 3.01794 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000059 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.311991D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5693 -DE/DX = 0.0 ! ! R2 R(1,3) 1.597 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5693 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5693 -DE/DX = 0.0 ! ! R5 R(1,6) 1.597 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 120.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A10 L(3,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 180.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 120.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -120.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 -1.359047 0.784646 0.000000 3 9 0 0.000000 0.000000 1.597048 4 9 0 1.359047 0.784646 0.000000 5 9 0 0.000000 -1.569292 0.000000 6 9 0 0.000000 0.000000 -1.597048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.569292 0.000000 3 F 1.597048 2.239027 0.000000 4 F 1.569292 2.718094 2.239027 0.000000 5 F 1.569292 2.718094 2.239027 2.718094 0.000000 6 F 1.597048 2.239027 3.194096 2.239027 2.239027 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.569292 0.000000 3 9 0 0.000000 0.000000 1.597048 4 9 0 1.359047 -0.784646 0.000000 5 9 0 -1.359047 -0.784646 0.000000 6 9 0 0.000000 0.000000 -1.597048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6005700 3.0245258 3.0245258 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -77.39373 -24.76830 -24.76830 -24.76829 -24.72484 Alpha occ. eigenvalues -- -24.72484 -6.82238 -4.98805 -4.98805 -4.98525 Alpha occ. eigenvalues -- -1.32542 -1.26556 -1.26556 -1.22962 -1.20041 Alpha occ. eigenvalues -- -0.71246 -0.60728 -0.60728 -0.59308 -0.52780 Alpha occ. eigenvalues -- -0.52780 -0.51184 -0.51184 -0.48982 -0.47317 Alpha occ. eigenvalues -- -0.45486 -0.43677 -0.43677 -0.41448 -0.41448 Alpha virt. eigenvalues -- 0.00027 0.07969 0.07969 0.19028 0.21967 Alpha virt. eigenvalues -- 0.28401 0.28401 0.32676 0.54204 0.54204 Alpha virt. eigenvalues -- 0.77364 0.77364 0.91155 1.07023 1.07023 Alpha virt. eigenvalues -- 1.10999 1.10999 1.11643 1.14511 1.14511 Alpha virt. eigenvalues -- 1.14856 1.16060 1.17245 1.33769 1.33769 Alpha virt. eigenvalues -- 1.38441 1.38441 1.40054 1.47944 1.54596 Alpha virt. eigenvalues -- 1.54596 1.69086 1.69733 1.69733 1.73410 Alpha virt. eigenvalues -- 1.74493 1.74493 1.76198 1.80625 1.80625 Alpha virt. eigenvalues -- 1.82345 1.82345 1.82777 1.97077 1.99612 Alpha virt. eigenvalues -- 1.99612 2.00030 2.03946 2.03946 2.13265 Alpha virt. eigenvalues -- 2.13265 2.18411 2.18411 2.58425 2.64827 Alpha virt. eigenvalues -- 2.89974 2.89974 2.94963 3.64120 3.92420 Alpha virt. eigenvalues -- 4.11504 4.11504 4.61529 4.75986 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A2")--O Eigenvalues -- -77.39373 -24.76830 -24.76830 -24.76829 -24.72484 1 1 P 1S 0.99627 0.00000 0.00000 0.00002 0.00000 2 2S 0.01421 0.00000 0.00000 -0.00006 0.00000 3 2PX 0.00000 0.00000 -0.00020 0.00000 0.00000 4 2PY 0.00000 -0.00020 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00017 6 3S -0.02680 0.00000 0.00000 0.00030 0.00000 7 3PX 0.00000 0.00000 0.00112 0.00000 0.00000 8 3PY 0.00000 0.00112 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00063 10 4S 0.00233 0.00000 0.00000 -0.00280 0.00000 11 4PX 0.00000 0.00000 -0.00110 0.00000 0.00000 12 4PY 0.00000 -0.00110 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00174 14 5XX 0.00952 -0.00065 0.00000 0.00045 0.00000 15 5YY 0.00952 0.00065 0.00000 0.00045 0.00000 16 5ZZ 0.00951 0.00000 0.00000 -0.00007 0.00000 17 5XY 0.00000 0.00000 -0.00076 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.00003 0.81073 0.00000 0.57323 0.00000 21 2S -0.00018 0.01588 0.00000 0.01094 0.00000 22 2PX 0.00000 0.00000 -0.00005 0.00000 0.00000 23 2PY 0.00013 -0.00060 0.00000 -0.00041 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00093 0.01288 0.00000 0.01013 0.00000 26 3PX 0.00000 0.00000 0.00023 0.00000 0.00000 27 3PY -0.00033 0.00060 0.00000 0.00003 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 29 4XX -0.00005 -0.00669 0.00000 -0.00491 0.00000 30 4YY -0.00037 -0.00719 0.00000 -0.00508 0.00000 31 4ZZ -0.00008 -0.00672 0.00000 -0.00490 0.00000 32 4XY 0.00000 0.00000 -0.00007 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 35 3 F 1S 0.00000 0.00000 0.00000 -0.00003 0.70203 36 2S -0.00002 0.00000 0.00000 -0.00032 0.01326 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00008 0.00000 0.00000 -0.00001 -0.00047 40 3S 0.00048 0.00000 0.00000 0.00141 0.01282 41 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 42 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 43 3PZ -0.00025 0.00000 0.00000 -0.00004 0.00011 44 4XX 0.00006 0.00007 0.00000 -0.00031 -0.00616 45 4YY 0.00006 -0.00007 0.00000 -0.00031 -0.00616 46 4ZZ -0.00025 0.00000 0.00000 -0.00034 -0.00633 47 4XY 0.00000 0.00000 0.00008 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00016 0.00000 0.00000 49 4YZ 0.00000 0.00016 0.00000 0.00000 0.00000 50 4 F 1S -0.00003 -0.40536 0.70211 0.57323 0.00000 51 2S -0.00018 -0.00794 0.01375 0.01094 0.00000 52 2PX 0.00011 0.00024 -0.00046 -0.00035 0.00000 53 2PY -0.00007 -0.00019 0.00024 0.00020 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00093 -0.00644 0.01115 0.01013 0.00000 56 3PX -0.00029 -0.00016 0.00051 0.00003 0.00000 57 3PY 0.00017 0.00032 -0.00016 -0.00002 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 59 4XX -0.00029 0.00349 -0.00614 -0.00504 0.00000 60 4YY -0.00013 0.00345 -0.00588 -0.00495 0.00000 61 4ZZ -0.00008 0.00336 -0.00582 -0.00490 0.00000 62 4XY 0.00016 -0.00015 0.00020 0.00008 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00014 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 65 5 F 1S -0.00003 -0.40536 -0.70211 0.57323 0.00000 66 2S -0.00018 -0.00794 -0.01375 0.01094 0.00000 67 2PX -0.00011 -0.00024 -0.00046 0.00035 0.00000 68 2PY -0.00007 -0.00019 -0.00024 0.00020 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00093 -0.00644 -0.01115 0.01013 0.00000 71 3PX 0.00029 0.00016 0.00051 -0.00003 0.00000 72 3PY 0.00017 0.00032 0.00016 -0.00002 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 74 4XX -0.00029 0.00349 0.00614 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(A1')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- -24.72484 -6.82238 -4.98805 -4.98805 -4.98525 1 1 P 1S 0.00001 -0.27441 0.00000 0.00000 0.00000 2 2S -0.00005 1.02428 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99236 0.00000 4 2PY 0.00000 0.00000 0.99236 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99230 6 3S -0.00039 0.06717 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.02785 0.00000 8 3PY 0.00000 0.00000 0.02785 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02826 10 4S -0.00135 -0.00743 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00398 0.00000 12 4PY 0.00000 0.00000 -0.00398 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00212 14 5XX 0.00008 -0.01558 -0.00156 0.00000 0.00000 15 5YY 0.00008 -0.01558 0.00156 0.00000 0.00000 16 5ZZ 0.00160 -0.01502 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.00181 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00755 41 3PX 0.00000 0.00000 0.00000 -0.00087 0.00000 42 3PY 0.00000 0.00000 -0.00087 0.00000 0.00000 43 3PZ 0.00052 0.00191 0.00000 0.00000 0.00285 44 4XX -0.00561 0.00021 -0.00004 0.00000 0.00086 45 4YY -0.00561 0.00021 0.00004 0.00000 0.00086 46 4ZZ -0.00612 0.00049 0.00000 0.00000 0.00193 47 4XY 0.00000 0.00000 0.00000 -0.00005 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00059 0.00000 49 4YZ 0.00000 0.00000 0.00059 0.00000 0.00000 50 4 F 1S -0.00009 0.00005 0.00016 -0.00028 0.00000 51 2S -0.00019 0.00115 -0.00085 0.00147 0.00000 52 2PX 0.00000 -0.00049 0.00063 -0.00079 0.00000 53 2PY 0.00000 0.00028 -0.00007 0.00063 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00023 55 3S 0.00085 -0.00440 0.00268 -0.00464 0.00000 56 3PX -0.00003 0.00171 -0.00175 0.00194 0.00000 57 3PY 0.00002 -0.00099 -0.00008 -0.00175 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00121 59 4XX -0.00020 0.00103 -0.00029 0.00115 0.00000 60 4YY -0.00015 0.00069 -0.00059 0.00038 0.00000 61 4ZZ -0.00030 0.00066 -0.00019 0.00033 0.00000 62 4XY 0.00004 -0.00034 0.00045 -0.00035 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00051 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00029 65 5 F 1S -0.00009 0.00005 0.00016 0.00028 0.00000 66 2S -0.00019 0.00115 -0.00085 -0.00147 0.00000 67 2PX 0.00000 0.00049 -0.00063 -0.00079 0.00000 68 2PY 0.00000 0.00028 -0.00007 -0.00063 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00023 70 3S 0.00085 -0.00440 0.00268 0.00464 0.00000 71 3PX 0.00003 -0.00171 0.00175 0.00194 0.00000 72 3PY 0.00002 -0.00099 -0.00008 0.00175 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00121 74 4XX -0.00020 0.00103 -0.00029 -0.00115 0.00000 75 4YY -0.00015 0.00069 -0.00059 -0.00038 0.00000 76 4ZZ -0.00030 0.00066 -0.00019 -0.00033 0.00000 77 4XY -0.00004 0.00034 -0.00045 -0.00035 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00051 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00029 80 6 F 1S 0.70215 -0.00003 0.00000 0.00000 0.00011 81 2S 0.01397 0.00064 0.00000 0.00000 -0.00223 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0.00000 0.00000 0.00042 0.00291 76 4ZZ 0.00000 0.00000 0.00000 0.00037 0.00035 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 F 1S 0.00000 0.00000 0.00001 0.00000 0.00000 81 2S -0.00019 -0.00006 -0.00024 0.00000 0.00000 82 2PX -0.00023 -0.00026 -0.00037 0.00000 0.00000 83 2PY -0.00026 0.00001 -0.00012 0.00000 0.00000 84 2PZ -0.00079 -0.00026 -0.00049 0.00000 0.00000 85 3S -0.00047 -0.00016 -0.00507 0.00000 0.00002 86 3PX -0.00108 -0.00193 -0.00136 -0.00011 -0.00007 87 3PY -0.00193 -0.00018 -0.00045 -0.00009 0.00000 88 3PZ -0.00457 -0.00152 -0.00357 -0.00013 -0.00006 89 4XX -0.00006 0.00002 0.00037 0.00000 0.00000 90 4YY -0.00001 -0.00002 0.00014 0.00000 0.00000 91 4ZZ -0.00004 -0.00001 -0.00011 0.00000 0.00000 92 4XY 0.00002 0.00000 0.00009 0.00000 0.00000 93 4XZ -0.00005 -0.00006 0.00011 0.00000 0.00000 94 4YZ -0.00006 0.00000 0.00004 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00108 77 4XY 0.00000 0.00147 78 4XZ 0.00000 0.00000 0.00141 79 4YZ 0.00000 0.00000 0.00000 0.00050 80 6 F 1S 0.00000 0.00000 0.00000 0.00000 2.08379 81 2S 0.00000 0.00000 0.00000 0.00000 -0.05201 82 2PX 0.00001 0.00000 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 0.00007 -0.00002 -0.00012 -0.00004 -0.03665 86 3PX 0.00025 -0.00005 0.00005 0.00008 0.00000 87 3PY 0.00008 0.00000 0.00008 0.00000 0.00000 88 3PZ -0.00002 -0.00002 -0.00007 -0.00002 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00049 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00049 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00067 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.56504 82 2PX 0.00000 0.85609 83 2PY 0.00000 0.00000 0.85609 84 2PZ 0.00000 0.00000 0.00000 0.69429 85 3S 0.41708 0.00000 0.00000 0.00000 0.58024 86 3PX 0.00000 0.30131 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.30131 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.21013 0.00000 89 4XX 0.00469 0.00000 0.00000 0.00000 0.00476 90 4YY 0.00469 0.00000 0.00000 0.00000 0.00476 91 4ZZ 0.01170 0.00000 0.00000 0.00000 0.01190 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 0.42621 87 3PY 0.00000 0.42621 88 3PZ 0.00000 0.00000 0.25708 89 4XX 0.00000 0.00000 0.00000 0.00078 90 4YY 0.00000 0.00000 0.00000 0.00023 0.00078 91 4ZZ 0.00000 0.00000 0.00000 0.00023 0.00023 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 0.00478 92 4XY 0.00000 0.00007 93 4XZ 0.00000 0.00000 0.00185 94 4YZ 0.00000 0.00000 0.00000 0.00185 Gross orbital populations: 1 1 1 P 1S 1.99854 2 2S 1.98880 3 2PX 1.98933 4 2PY 1.98933 5 2PZ 1.98956 6 3S 1.05454 7 3PX 0.56448 8 3PY 0.56448 9 3PZ 0.58799 10 4S -0.02633 11 4PX 0.12301 12 4PY 0.12301 13 4PZ 0.08155 14 5XX 0.04978 15 5YY 0.04978 16 5ZZ 0.13368 17 5XY 0.12085 18 5XZ 0.08258 19 5YZ 0.08258 20 2 F 1S 1.99306 21 2S 0.96509 22 2PX 1.13368 23 2PY 0.98270 24 2PZ 1.19609 25 3S 0.91028 26 3PX 0.72855 27 3PY 0.54734 28 3PZ 0.73131 29 4XX 0.01397 30 4YY 0.04646 31 4ZZ 0.01166 32 4XY 0.00478 33 4XZ 0.00020 34 4YZ 0.00364 35 3 F 1S 1.99303 36 2S 0.95980 37 2PX 1.16783 38 2PY 1.16783 39 2PZ 0.98324 40 3S 0.91305 41 3PX 0.74882 42 3PY 0.74882 43 3PZ 0.56253 44 4XX 0.01326 45 4YY 0.01326 46 4ZZ 0.04443 47 4XY 0.00040 48 4XZ 0.00336 49 4YZ 0.00336 50 4 F 1S 1.99306 51 2S 0.96509 52 2PX 1.02044 53 2PY 1.09593 54 2PZ 1.19609 55 3S 0.91028 56 3PX 0.59265 57 3PY 0.68325 58 3PZ 0.73131 59 4XX 0.03804 60 4YY 0.02179 61 4ZZ 0.01166 62 4XY 0.00539 63 4XZ 0.00278 64 4YZ 0.00106 65 5 F 1S 1.99306 66 2S 0.96509 67 2PX 1.02044 68 2PY 1.09593 69 2PZ 1.19609 70 3S 0.91028 71 3PX 0.59265 72 3PY 0.68325 73 3PZ 0.73131 74 4XX 0.03804 75 4YY 0.02179 76 4ZZ 0.01166 77 4XY 0.00539 78 4XZ 0.00278 79 4YZ 0.00106 80 6 F 1S 1.99303 81 2S 0.95980 82 2PX 1.16783 83 2PY 1.16783 84 2PZ 0.98324 85 3S 0.91305 86 3PX 0.74882 87 3PY 0.74882 88 3PZ 0.56253 89 4XX 0.01326 90 4YY 0.01326 91 4ZZ 0.04443 92 4XY 0.00040 93 4XZ 0.00336 94 4YZ 0.00336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 11.980381 0.317317 0.307613 0.317317 0.317317 0.307613 2 F 0.317317 9.030484 -0.034907 -0.004593 -0.004593 -0.034907 3 F 0.307613 -0.034907 9.120547 -0.034907 -0.034907 -0.000418 4 F 0.317317 -0.004593 -0.034907 9.030484 -0.004593 -0.034907 5 F 0.317317 -0.004593 -0.034907 -0.004593 9.030484 -0.034907 6 F 0.307613 -0.034907 -0.000418 -0.034907 -0.034907 9.120547 Mulliken charges: 1 1 P 1.452444 2 F -0.268801 3 F -0.323020 4 F -0.268801 5 F -0.268801 6 F -0.323020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.452444 2 F -0.268801 3 F -0.323020 4 F -0.268801 5 F -0.268801 6 F -0.323020 Electronic spatial extent (au): = 483.9997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9279 YY= -35.9279 ZZ= -39.2486 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1069 YY= 1.1069 ZZ= -2.2138 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.2480 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.2480 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.1629 YYYY= -129.1629 ZZZZ= -178.5213 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.0543 XXZZ= -49.6436 YYZZ= -49.6436 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.016237346300D+02 E-N=-2.802747305821D+03 KE= 8.357765318809D+02 Symmetry A1 KE= 5.499003015184D+02 Symmetry A2 KE= 1.273251920690D+01 Symmetry B1 KE= 1.365136404243D+02 Symmetry B2 KE= 1.366300707313D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -77.393728 106.048218 2 (E')--O -24.768297 37.080287 3 (E')--O -24.768297 37.080287 4 (A1')--O -24.768289 37.079111 5 (A2")--O -24.724843 37.077504 6 (A1')--O -24.724843 37.082147 7 (A1')--O -6.822379 15.716325 8 (E')--O -4.988051 14.725342 9 (E')--O -4.988051 14.725342 10 (A2")--O -4.985248 14.724132 11 (A1')--O -1.325424 3.336560 12 (E')--O -1.265563 3.805885 13 (E')--O -1.265563 3.805885 14 (A2")--O -1.229623 3.731252 15 (A1')--O -1.200408 4.054864 16 (A1')--O -0.712463 3.343729 17 (E')--O -0.607284 3.027682 18 (E')--O -0.607284 3.027682 19 (A2")--O -0.593078 3.033245 20 (E")--O -0.527805 2.817836 21 (E")--O -0.527805 2.817836 22 (E')--O -0.511844 2.999995 23 (E')--O -0.511844 2.999995 24 (A1')--O -0.489821 3.338973 25 (A2')--O -0.473174 3.306597 26 (A2")--O -0.454865 3.382643 27 (E')--O -0.436766 3.311032 28 (E')--O -0.436766 3.311032 29 (E")--O -0.414484 3.548424 30 (E")--O -0.414484 3.548424 31 (A1')--V 0.000274 4.172357 32 (E')--V 0.079694 2.957715 33 (E')--V 0.079694 2.957715 34 (A2")--V 0.190276 2.536515 35 (A1')--V 0.219666 2.112325 36 (E')--V 0.284011 2.136764 37 (E')--V 0.284011 2.136764 38 (A2")--V 0.326760 3.453782 39 (E")--V 0.542037 2.762892 40 (E")--V 0.542037 2.762892 41 (E')--V 0.773643 3.385730 42 (E')--V 0.773643 3.385730 43 (A1')--V 0.911554 2.813144 44 (E")--V 1.070232 4.066647 45 (E")--V 1.070232 4.066647 46 (E')--V 1.109988 3.832195 47 (E')--V 1.109988 3.832195 48 (A1')--V 1.116426 4.017299 49 (E')--V 1.145114 4.113458 50 (E')--V 1.145114 4.113458 51 (A2")--V 1.148557 4.155732 52 (A1')--V 1.160603 4.093615 53 (A2')--V 1.172448 4.699243 54 (E")--V 1.337695 4.362026 55 (E")--V 1.337695 4.362026 56 (E')--V 1.384408 4.273101 57 (E')--V 1.384408 4.273101 58 (A1')--V 1.400544 2.815419 59 (A2")--V 1.479444 4.057978 60 (E')--V 1.545962 3.313504 61 (E')--V 1.545962 3.313504 62 (A2')--V 1.690861 2.829891 63 (E")--V 1.697330 2.752897 64 (E")--V 1.697330 2.752897 65 (A2")--V 1.734097 3.312370 66 (E')--V 1.744932 3.039513 67 (E')--V 1.744932 3.039513 68 (A1")--V 1.761979 2.802327 69 (E')--V 1.806251 2.904067 70 (E')--V 1.806251 2.904067 71 (E")--V 1.823447 2.882200 72 (E")--V 1.823447 2.882200 73 (A1')--V 1.827772 3.723547 74 (A1')--V 1.970774 3.339582 75 (E')--V 1.996119 3.537934 76 (E')--V 1.996119 3.537934 77 (A2")--V 2.000296 4.052890 78 (E")--V 2.039464 3.543613 79 (E")--V 2.039464 3.543613 80 (E")--V 2.132649 3.425186 81 (E")--V 2.132649 3.425186 82 (E')--V 2.184108 3.834166 83 (E')--V 2.184108 3.834166 84 (A1')--V 2.584248 6.358205 85 (A2")--V 2.648266 5.876557 86 (E')--V 2.899736 5.770719 87 (E')--V 2.899736 5.770719 88 (A1')--V 2.949629 6.304842 89 (A1')--V 3.641204 9.367317 90 (A1')--V 3.924203 10.922727 91 (E')--V 4.115044 11.764183 92 (E')--V 4.115044 11.764183 93 (A2")--V 4.615294 13.055429 94 (A1')--V 4.759860 13.252354 Total kinetic energy from orbitals= 8.357765318809D+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: CB_PF5 optimisation Storage needed: 27004 in NPA, 35681 in NBO ( 805306116 available) GSVD: LWork= 3226 too small for GESVD, short by 7535 words or 7535 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -72.42680 2 P 1 S Cor( 2S) 1.99995 -11.72312 3 P 1 S Val( 3S) 0.75980 -0.38037 4 P 1 S Ryd( 4S) 0.00091 1.71549 5 P 1 S Ryd( 5S) 0.00000 1.90925 6 P 1 px Cor( 2p) 1.99999 -4.98015 7 P 1 px Val( 3p) 0.45242 -0.08490 8 P 1 px Ryd( 4p) 0.00973 0.29217 9 P 1 py Cor( 2p) 1.99999 -4.98015 10 P 1 py Val( 3p) 0.45242 -0.08490 11 P 1 py Ryd( 4p) 0.00973 0.29217 12 P 1 pz Cor( 2p) 1.99999 -4.97664 13 P 1 pz Val( 3p) 0.44730 -0.01882 14 P 1 pz Ryd( 4p) 0.00990 0.32333 15 P 1 dxy Ryd( 3d) 0.02054 0.80323 16 P 1 dxz Ryd( 3d) 0.02121 0.61217 17 P 1 dyz Ryd( 3d) 0.02121 0.61217 18 P 1 dx2y2 Ryd( 3d) 0.02054 0.80323 19 P 1 dz2 Ryd( 3d) 0.02669 0.98535 20 F 2 S Cor( 1S) 1.99996 -24.55823 21 F 2 S Val( 2S) 1.91446 -1.35986 22 F 2 S Ryd( 3S) 0.00050 1.82368 23 F 2 S Ryd( 4S) 0.00009 3.94322 24 F 2 px Val( 2p) 1.91548 -0.47431 25 F 2 px Ryd( 3p) 0.00012 1.31692 26 F 2 py Val( 2p) 1.73131 -0.51804 27 F 2 py Ryd( 3p) 0.00033 1.69140 28 F 2 pz Val( 2p) 1.96540 -0.47303 29 F 2 pz Ryd( 3p) 0.00023 1.29711 30 F 2 dxy Ryd( 3d) 0.00239 1.92718 31 F 2 dxz Ryd( 3d) 0.00003 1.77152 32 F 2 dyz Ryd( 3d) 0.00210 1.92667 33 F 2 dx2y2 Ryd( 3d) 0.00242 2.21557 34 F 2 dz2 Ryd( 3d) 0.00108 1.93985 35 F 3 S Cor( 1S) 1.99997 -24.51814 36 F 3 S Val( 2S) 1.91762 -1.31957 37 F 3 S Ryd( 3S) 0.00021 2.44263 38 F 3 S Ryd( 4S) 0.00009 3.38087 39 F 3 px Val( 2p) 1.95265 -0.43850 40 F 3 px Ryd( 3p) 0.00019 1.28398 41 F 3 py Val( 2p) 1.95265 -0.43850 42 F 3 py Ryd( 3p) 0.00019 1.28398 43 F 3 pz Val( 2p) 1.73887 -0.47578 44 F 3 pz Ryd( 3p) 0.00032 1.69608 45 F 3 dxy Ryd( 3d) 0.00006 1.82276 46 F 3 dxz Ryd( 3d) 0.00201 1.94013 47 F 3 dyz Ryd( 3d) 0.00201 1.94013 48 F 3 dx2y2 Ryd( 3d) 0.00006 1.82276 49 F 3 dz2 Ryd( 3d) 0.00304 2.38653 50 F 4 S Cor( 1S) 1.99996 -24.55823 51 F 4 S Val( 2S) 1.91446 -1.35986 52 F 4 S Ryd( 3S) 0.00050 1.82368 53 F 4 S Ryd( 4S) 0.00009 3.94322 54 F 4 px Val( 2p) 1.77735 -0.50711 55 F 4 px Ryd( 3p) 0.00028 1.59778 56 F 4 py Val( 2p) 1.86944 -0.48524 57 F 4 py Ryd( 3p) 0.00018 1.41054 58 F 4 pz Val( 2p) 1.96540 -0.47303 59 F 4 pz Ryd( 3p) 0.00023 1.29711 60 F 4 dxy Ryd( 3d) 0.00242 2.14347 61 F 4 dxz Ryd( 3d) 0.00158 1.88788 62 F 4 dyz Ryd( 3d) 0.00055 1.81031 63 F 4 dx2y2 Ryd( 3d) 0.00240 1.99928 64 F 4 dz2 Ryd( 3d) 0.00108 1.93985 65 F 5 S Cor( 1S) 1.99996 -24.55823 66 F 5 S Val( 2S) 1.91446 -1.35986 67 F 5 S Ryd( 3S) 0.00050 1.82368 68 F 5 S Ryd( 4S) 0.00009 3.94322 69 F 5 px Val( 2p) 1.77735 -0.50711 70 F 5 px Ryd( 3p) 0.00028 1.59778 71 F 5 py Val( 2p) 1.86944 -0.48524 72 F 5 py Ryd( 3p) 0.00018 1.41054 73 F 5 pz Val( 2p) 1.96540 -0.47303 74 F 5 pz Ryd( 3p) 0.00023 1.29711 75 F 5 dxy Ryd( 3d) 0.00242 2.14347 76 F 5 dxz Ryd( 3d) 0.00158 1.88788 77 F 5 dyz Ryd( 3d) 0.00055 1.81031 78 F 5 dx2y2 Ryd( 3d) 0.00240 1.99928 79 F 5 dz2 Ryd( 3d) 0.00108 1.93985 80 F 6 S Cor( 1S) 1.99997 -24.51814 81 F 6 S Val( 2S) 1.91762 -1.31957 82 F 6 S Ryd( 3S) 0.00021 2.44263 83 F 6 S Ryd( 4S) 0.00009 3.38087 84 F 6 px Val( 2p) 1.95265 -0.43850 85 F 6 px Ryd( 3p) 0.00019 1.28398 86 F 6 py Val( 2p) 1.95265 -0.43850 87 F 6 py Ryd( 3p) 0.00019 1.28398 88 F 6 pz Val( 2p) 1.73887 -0.47578 89 F 6 pz Ryd( 3p) 0.00032 1.69608 90 F 6 dxy Ryd( 3d) 0.00006 1.82276 91 F 6 dxz Ryd( 3d) 0.00201 1.94013 92 F 6 dyz Ryd( 3d) 0.00201 1.94013 93 F 6 dx2y2 Ryd( 3d) 0.00006 1.82276 94 F 6 dz2 Ryd( 3d) 0.00304 2.38653 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.74767 9.99992 2.11194 0.14047 12.25233 F 2 -0.53593 1.99996 7.52665 0.00931 9.53593 F 3 -0.56994 1.99997 7.56178 0.00818 9.56994 F 4 -0.53593 1.99996 7.52665 0.00931 9.53593 F 5 -0.53593 1.99996 7.52665 0.00931 9.53593 F 6 -0.56994 1.99997 7.56178 0.00818 9.56994 ======================================================================= * Total * 0.00000 19.99975 39.81546 0.18478 60.00000 Natural Population -------------------------------------------------------- Core 19.99975 ( 99.9988% of 20) Valence 39.81546 ( 99.5387% of 40) Natural Minimal Basis 59.81522 ( 99.6920% of 60) Natural Rydberg Basis 0.18478 ( 0.3080% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.76)3p( 1.35)3d( 0.11)4p( 0.03) F 2 [core]2S( 1.91)2p( 5.61)3d( 0.01) F 3 [core]2S( 1.92)2p( 5.64)3d( 0.01) F 4 [core]2S( 1.91)2p( 5.61)3d( 0.01) F 5 [core]2S( 1.91)2p( 5.61)3d( 0.01) F 6 [core]2S( 1.92)2p( 5.64)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 59.13724 0.86276 10 5 0 15 0 5 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99975 ( 99.999% of 20) Valence Lewis 39.13749 ( 97.844% of 40) ================== ============================ Total Lewis 59.13724 ( 98.562% of 60) ----------------------------------------------------- Valence non-Lewis 0.71726 ( 1.195% of 60) Rydberg non-Lewis 0.14550 ( 0.242% of 60) ================== ============================ Total non-Lewis 0.86276 ( 1.438% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95238) BD ( 1) P 1 - F 2 ( 16.41%) 0.4051* P 1 s( 20.77%)p 3.14( 65.26%)d 0.67( 13.97%) 0.0000 0.0000 -0.4556 -0.0104 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.8052 0.0646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1187 0.3545 ( 83.59%) 0.9143* F 2 s( 22.96%)p 3.35( 76.84%)d 0.01( 0.20%) 0.0000 -0.4791 -0.0015 0.0060 0.0000 0.0000 0.8766 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0373 0.0241 2. (1.92492) BD ( 1) P 1 - F 3 ( 14.20%) 0.3768* P 1 s( 18.88%)p 2.65( 50.00%)d 1.65( 31.12%) 0.0000 0.0000 -0.4343 0.0118 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 0.0586 0.0000 0.0000 0.0000 0.0000 -0.5579 ( 85.80%) 0.9263* F 3 s( 22.65%)p 3.41( 77.18%)d 0.01( 0.17%) 0.0000 -0.4759 0.0008 -0.0059 0.0000 0.0000 0.0000 0.0000 0.8785 -0.0097 0.0000 0.0000 0.0000 0.0000 -0.0411 3. (1.95238) BD ( 1) P 1 - F 4 ( 16.41%) 0.4051* P 1 s( 20.77%)p 3.14( 65.26%)d 0.67( 13.97%) 0.0000 0.0000 -0.4556 -0.0104 -0.0009 0.0000 -0.6974 0.0560 0.0000 0.4026 -0.0323 0.0000 0.0000 0.0000 0.1028 0.0000 0.0000 -0.0593 0.3545 ( 83.59%) 0.9143* F 4 s( 22.96%)p 3.35( 76.84%)d 0.01( 0.20%) 0.0000 -0.4791 -0.0015 0.0060 0.7591 -0.0077 -0.4383 0.0045 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0187 0.0241 4. (1.95238) BD ( 1) P 1 - F 5 ( 16.41%) 0.4051* P 1 s( 20.77%)p 3.14( 65.26%)d 0.67( 13.97%) 0.0000 0.0000 0.4556 0.0104 0.0009 0.0000 -0.6974 0.0560 0.0000 -0.4026 0.0323 0.0000 0.0000 0.0000 0.1028 0.0000 0.0000 0.0593 -0.3545 ( 83.59%) 0.9143* F 5 s( 22.96%)p 3.35( 76.84%)d 0.01( 0.20%) 0.0000 0.4791 0.0015 -0.0060 0.7591 -0.0077 0.4383 -0.0045 0.0000 0.0000 0.0323 0.0000 0.0000 0.0187 -0.0241 5. (1.92492) BD ( 1) P 1 - F 6 ( 14.20%) 0.3768* P 1 s( 18.88%)p 2.65( 50.00%)d 1.65( 31.12%) 0.0000 0.0000 0.4343 -0.0118 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 0.0586 0.0000 0.0000 0.0000 0.0000 0.5579 ( 85.80%) 0.9263* F 6 s( 22.65%)p 3.41( 77.18%)d 0.01( 0.17%) 0.0000 0.4759 -0.0008 0.0059 0.0000 0.0000 0.0000 0.0000 0.8785 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0411 6. (2.00000) CR ( 1) P 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) P 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 3) P 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. (1.99999) CR ( 4) P 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. (1.99999) CR ( 5) P 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. (1.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99996) CR ( 1) F 4 s(100.00%) 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 14. (1.99996) CR ( 1) F 5 s(100.00%) 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 15. (1.99997) CR ( 1) F 6 s(100.00%) 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 16. (1.99130) LP ( 1) F 2 s( 77.03%)p 0.30( 22.96%)d 0.00( 0.01%) -0.0001 0.8777 -0.0012 0.0026 0.0000 0.0000 0.4792 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.0040 17. (1.96749) LP ( 2) F 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0027 0.0000 0.0000 -0.0325 0.0000 0.0000 18. (1.91791) LP ( 3) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0065 0.0000 0.0000 0.0000 0.0000 -0.0350 0.0000 0.0000 0.0000 0.0000 19. (1.99087) LP ( 1) F 3 s( 77.34%)p 0.29( 22.66%)d 0.00( 0.01%) -0.0001 0.8794 0.0002 -0.0027 0.0000 0.0000 0.0000 0.0000 0.4759 -0.0059 0.0000 0.0000 0.0000 0.0000 -0.0080 20. (1.95468) LP ( 2) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0047 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0319 0.0000 0.0000 0.0000 21. (1.95468) LP ( 3) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0047 0.0000 0.0000 0.0000 0.0000 -0.0319 0.0010 0.0000 22. (1.99130) LP ( 1) F 4 s( 77.03%)p 0.30( 22.96%)d 0.00( 0.01%) -0.0001 0.8777 -0.0012 0.0026 0.4150 -0.0047 -0.2396 0.0027 0.0000 0.0000 0.0070 0.0000 0.0000 -0.0040 0.0040 23. (1.96749) LP ( 2) F 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0027 0.0000 -0.0281 0.0162 0.0000 0.0000 24. (1.91791) LP ( 3) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.4997 0.0032 0.8655 0.0056 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0303 0.0000 25. (1.99130) LP ( 1) F 5 s( 77.03%)p 0.30( 22.96%)d 0.00( 0.01%) -0.0001 0.8777 -0.0012 0.0026 -0.4150 0.0047 -0.2396 0.0027 0.0000 0.0000 -0.0070 0.0000 0.0000 -0.0040 0.0040 26. (1.96749) LP ( 2) F 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0027 0.0000 0.0281 0.0162 0.0000 0.0000 27. (1.91791) LP ( 3) F 5 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 -0.4997 -0.0032 0.8655 0.0056 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0303 0.0000 28. (1.99087) LP ( 1) F 6 s( 77.34%)p 0.29( 22.66%)d 0.00( 0.01%) -0.0001 0.8794 0.0002 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.4759 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0080 29. (1.95468) LP ( 2) F 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0047 0.0000 0.0000 0.0000 0.0000 0.0010 0.0319 0.0000 0.0000 0.0000 30. (1.95468) LP ( 3) F 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0047 0.0000 0.0000 0.0000 0.0000 0.0319 0.0010 0.0000 31. (0.03971) RY*( 1) P 1 s( 0.00%)p 1.00( 30.11%)d 2.32( 69.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1652 0.5232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8360 0.0000 0.0000 0.0000 0.0000 32. (0.03971) RY*( 2) P 1 s( 0.00%)p 1.00( 30.11%)d 2.32( 69.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1652 0.5232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8360 0.0000 33. (0.02121) RY*( 3) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 34. (0.02121) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 35. (0.01063) RY*( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0828 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 36. (0.00323) RY*( 6) P 1 s( 0.00%)p 1.00( 72.00%)d 0.39( 28.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 0.8485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5291 0.0000 37. (0.00323) RY*( 7) P 1 s( 0.00%)p 1.00( 72.00%)d 0.39( 28.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 0.8485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5291 0.0000 0.0000 0.0000 0.0000 38. (0.00091) RY*( 8) P 1 s( 99.94%)p 0.00( 0.00%)d 0.00( 0.06%) 0.0000 0.0000 -0.0040 0.9997 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0242 39. (0.00000) RY*( 9) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 40. (0.00057) RY*( 1) F 2 s( 84.18%)p 0.10( 8.41%)d 0.09( 7.41%) 0.0000 0.0039 0.9158 0.0553 0.0000 0.0000 -0.0134 -0.2897 0.0000 0.0000 0.0000 0.0000 0.0000 0.2198 0.1606 41. (0.00023) RY*( 2) F 2 s( 0.00%)p 1.00( 94.47%)d 0.06( 5.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.9719 0.0000 0.0000 -0.2351 0.0000 0.0000 42. (0.00019) RY*( 3) F 2 s( 2.12%)p16.17( 34.23%)d30.06( 63.65%) 0.0000 -0.0094 0.0092 0.1449 0.0000 0.0000 0.0212 -0.5847 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3055 -0.7370 43. (0.00009) RY*( 4) F 2 s( 0.00%)p 1.00( 46.62%)d 1.14( 53.38%) 44. (0.00007) RY*( 5) F 2 s( 17.13%)p 3.32( 56.92%)d 1.51( 25.95%) 45. (0.00003) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00001) RY*( 7) F 2 s( 0.00%)p 1.00( 5.63%)d16.75( 94.37%) 47. (0.00002) RY*( 8) F 2 s( 92.55%)p 0.00( 0.45%)d 0.08( 7.00%) 48. (0.00001) RY*( 9) F 2 s( 4.03%)p 0.04( 0.18%)d23.76( 95.79%) 49. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 53.50%)d 0.87( 46.50%) 50. (0.00038) RY*( 1) F 3 s( 53.54%)p 0.29( 15.75%)d 0.57( 30.71%) 0.0000 -0.0071 0.7313 0.0248 0.0000 0.0000 0.0000 0.0000 0.0172 -0.3965 0.0000 0.0000 0.0000 0.0000 0.5541 51. (0.00020) RY*( 2) F 3 s( 0.00%)p 1.00( 72.16%)d 0.39( 27.84%) 0.0000 0.0000 0.0000 0.0000 -0.0081 0.8494 0.0000 0.0000 0.0000 0.0000 -0.5069 -0.1466 0.0000 0.0000 0.0000 52. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 72.16%)d 0.39( 27.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.8494 0.0000 0.0000 0.0000 0.0000 -0.1466 -0.5069 0.0000 53. (0.00013) RY*( 4) F 3 s( 3.91%)p13.52( 52.90%)d11.04( 43.19%) 0.0000 -0.0079 -0.1106 0.1638 0.0000 0.0000 0.0000 0.0000 0.0356 0.7264 0.0000 0.0000 0.0000 0.0000 0.6572 54. (0.00001) RY*( 5) F 3 s( 45.91%)p 0.68( 31.25%)d 0.50( 22.83%) 55. (0.00001) RY*( 6) F 3 s( 0.00%)p 1.00( 26.26%)d 2.81( 73.74%) 56. (0.00002) RY*( 7) F 3 s( 0.00%)p 1.00( 1.68%)d58.53( 98.32%) 57. (0.00002) RY*( 8) F 3 s( 0.00%)p 1.00( 1.68%)d58.52( 98.32%) 58. (0.00001) RY*( 9) F 3 s( 0.00%)p 1.00( 26.26%)d 2.81( 73.74%) 59. (0.00001) RY*(10) F 3 s( 96.65%)p 0.00( 0.26%)d 0.03( 3.10%) 60. (0.00057) RY*( 1) F 4 s( 84.18%)p 0.10( 8.41%)d 0.09( 7.41%) 0.0000 0.0039 0.9158 0.0553 -0.0116 -0.2508 0.0067 0.1448 0.0000 0.0000 0.1903 0.0000 0.0000 -0.1099 0.1606 61. (0.00023) RY*( 2) F 4 s( 0.00%)p 1.00( 94.47%)d 0.06( 5.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.9719 0.0000 -0.2036 0.1176 0.0000 0.0000 62. (0.00019) RY*( 3) F 4 s( 2.12%)p16.17( 34.23%)d30.06( 63.65%) 0.0000 -0.0094 0.0092 0.1449 0.0184 -0.5064 -0.0106 0.2924 0.0000 0.0000 -0.2645 0.0000 0.0000 0.1527 -0.7370 63. (0.00009) RY*( 4) F 4 s( 0.00%)p 1.00( 46.62%)d 1.14( 53.38%) 64. (0.00007) RY*( 5) F 4 s( 17.13%)p 3.32( 56.92%)d 1.51( 25.95%) 65. (0.00003) RY*( 6) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 66. (0.00001) RY*( 7) F 4 s( 0.00%)p 1.00( 5.63%)d16.75( 94.37%) 67. (0.00002) RY*( 8) F 4 s( 90.55%)p 0.00( 0.28%)d 0.10( 9.17%) 68. (0.00000) RY*( 9) F 4 s( 3.19%)p 7.97( 25.41%)d22.40( 71.41%) 69. (0.00000) RY*(10) F 4 s( 2.84%)p10.00( 28.44%)d24.17( 68.71%) 70. (0.00057) RY*( 1) F 5 s( 84.18%)p 0.10( 8.41%)d 0.09( 7.41%) 0.0000 0.0039 0.9158 0.0553 0.0116 0.2508 0.0067 0.1448 0.0000 0.0000 -0.1903 0.0000 0.0000 -0.1099 0.1606 71. (0.00023) RY*( 2) F 5 s( 0.00%)p 1.00( 94.47%)d 0.06( 5.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.9719 0.0000 0.2036 0.1176 0.0000 0.0000 72. (0.00019) RY*( 3) F 5 s( 2.12%)p16.17( 34.23%)d30.06( 63.65%) 0.0000 -0.0094 0.0092 0.1449 -0.0184 0.5064 -0.0106 0.2924 0.0000 0.0000 0.2645 0.0000 0.0000 0.1527 -0.7370 73. (0.00009) RY*( 4) F 5 s( 0.00%)p 1.00( 46.62%)d 1.14( 53.38%) 74. (0.00007) RY*( 5) F 5 s( 17.13%)p 3.32( 56.92%)d 1.51( 25.95%) 75. (0.00003) RY*( 6) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00001) RY*( 7) F 5 s( 0.00%)p 1.00( 5.63%)d16.75( 94.37%) 77. (0.00002) RY*( 8) F 5 s( 90.55%)p 0.00( 0.28%)d 0.10( 9.17%) 78. (0.00000) RY*( 9) F 5 s( 3.19%)p 7.97( 25.41%)d22.40( 71.41%) 79. (0.00000) RY*(10) F 5 s( 2.84%)p10.00( 28.44%)d24.17( 68.71%) 80. (0.00038) RY*( 1) F 6 s( 53.54%)p 0.29( 15.75%)d 0.57( 30.71%) 0.0000 -0.0071 0.7313 0.0248 0.0000 0.0000 0.0000 0.0000 -0.0172 0.3965 0.0000 0.0000 0.0000 0.0000 0.5541 81. (0.00020) RY*( 2) F 6 s( 0.00%)p 1.00( 72.16%)d 0.39( 27.84%) 0.0000 0.0000 0.0000 0.0000 -0.0081 0.8494 0.0000 0.0000 0.0000 0.0000 -0.5069 0.1466 0.0000 0.0000 0.0000 82. (0.00020) RY*( 3) F 6 s( 0.00%)p 1.00( 72.16%)d 0.39( 27.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.8494 0.0000 0.0000 0.0000 0.0000 0.1466 -0.5069 0.0000 83. (0.00013) RY*( 4) F 6 s( 3.91%)p13.52( 52.90%)d11.04( 43.19%) 0.0000 -0.0079 -0.1106 0.1638 0.0000 0.0000 0.0000 0.0000 -0.0356 -0.7264 0.0000 0.0000 0.0000 0.0000 0.6572 84. (0.00001) RY*( 5) F 6 s( 45.91%)p 0.68( 31.25%)d 0.50( 22.83%) 85. (0.00001) RY*( 6) F 6 s( 0.00%)p 1.00( 26.26%)d 2.81( 73.74%) 86. (0.00002) RY*( 7) F 6 s( 0.00%)p 1.00( 1.68%)d58.53( 98.32%) 87. (0.00002) RY*( 8) F 6 s( 0.00%)p 1.00( 1.68%)d58.52( 98.32%) 88. (0.00001) RY*( 9) F 6 s( 0.00%)p 1.00( 26.26%)d 2.81( 73.74%) 89. (0.00001) RY*(10) F 6 s( 96.65%)p 0.00( 0.26%)d 0.03( 3.10%) 90. (0.15872) BD*( 1) P 1 - F 2 ( 83.59%) 0.9143* P 1 s( 20.77%)p 3.14( 65.26%)d 0.67( 13.97%) 0.0000 0.0000 -0.4556 -0.0104 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.8052 0.0646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1187 0.3545 ( 16.41%) -0.4051* F 2 s( 22.96%)p 3.35( 76.84%)d 0.01( 0.20%) 0.0000 -0.4791 -0.0015 0.0060 0.0000 0.0000 0.8766 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0373 0.0241 91. (0.12055) BD*( 1) P 1 - F 3 ( 85.80%) 0.9263* P 1 s( 18.88%)p 2.65( 50.00%)d 1.65( 31.12%) 0.0000 0.0000 -0.4343 0.0118 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 0.0586 0.0000 0.0000 0.0000 0.0000 -0.5579 ( 14.20%) -0.3768* F 3 s( 22.65%)p 3.41( 77.18%)d 0.01( 0.17%) 0.0000 -0.4759 0.0008 -0.0059 0.0000 0.0000 0.0000 0.0000 0.8785 -0.0097 0.0000 0.0000 0.0000 0.0000 -0.0411 92. (0.15872) BD*( 1) P 1 - F 4 ( 83.59%) 0.9143* P 1 s( 20.77%)p 3.14( 65.26%)d 0.67( 13.97%) 0.0000 0.0000 -0.4556 -0.0104 -0.0009 0.0000 -0.6974 0.0560 0.0000 0.4026 -0.0323 0.0000 0.0000 0.0000 0.1028 0.0000 0.0000 -0.0593 0.3545 ( 16.41%) -0.4051* F 4 s( 22.96%)p 3.35( 76.84%)d 0.01( 0.20%) 0.0000 -0.4791 -0.0015 0.0060 0.7591 -0.0077 -0.4383 0.0045 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0187 0.0241 93. (0.15872) BD*( 1) P 1 - F 5 ( 83.59%) 0.9143* P 1 s( 20.77%)p 3.14( 65.26%)d 0.67( 13.97%) 0.0000 0.0000 0.4556 0.0104 0.0009 0.0000 -0.6974 0.0560 0.0000 -0.4026 0.0323 0.0000 0.0000 0.0000 0.1028 0.0000 0.0000 0.0593 -0.3545 ( 16.41%) -0.4051* F 5 s( 22.96%)p 3.35( 76.84%)d 0.01( 0.20%) 0.0000 0.4791 0.0015 -0.0060 0.7591 -0.0077 0.4383 -0.0045 0.0000 0.0000 0.0323 0.0000 0.0000 0.0187 -0.0241 94. (0.12055) BD*( 1) P 1 - F 6 ( 85.80%) 0.9263* P 1 s( 18.88%)p 2.65( 50.00%)d 1.65( 31.12%) 0.0000 0.0000 0.4343 -0.0118 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 0.0586 0.0000 0.0000 0.0000 0.0000 0.5579 ( 14.20%) -0.3768* F 6 s( 22.65%)p 3.41( 77.18%)d 0.01( 0.17%) 0.0000 0.4759 -0.0008 0.0059 0.0000 0.0000 0.0000 0.0000 0.8785 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0411 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 ======================================================================================== 17. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 21. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- 23. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 24. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- 26. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 27. LP ( 3) F 5 -- -- 90.0 120.0 -- -- -- -- 29. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 30. LP ( 3) F 6 -- -- 90.0 90.0 -- -- -- -- 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) P 1 - F 2 / 91. BD*( 1) P 1 - F 3 23.12 1.33 0.159 1. BD ( 1) P 1 - F 2 / 94. BD*( 1) P 1 - F 6 23.12 1.33 0.159 2. BD ( 1) P 1 - F 3 / 90. BD*( 1) P 1 - F 2 21.51 1.07 0.138 2. BD ( 1) P 1 - F 3 / 91. BD*( 1) P 1 - F 3 1.08 1.25 0.033 2. BD ( 1) P 1 - F 3 / 92. BD*( 1) P 1 - F 4 21.51 1.07 0.138 2. BD ( 1) P 1 - F 3 / 93. BD*( 1) P 1 - F 5 21.51 1.07 0.138 2. BD ( 1) P 1 - F 3 / 94. BD*( 1) P 1 - F 6 21.36 1.25 0.148 3. BD ( 1) P 1 - F 4 / 91. BD*( 1) P 1 - F 3 23.12 1.33 0.159 3. BD ( 1) P 1 - F 4 / 94. BD*( 1) P 1 - F 6 23.12 1.33 0.159 4. BD ( 1) P 1 - F 5 / 91. BD*( 1) P 1 - F 3 23.12 1.33 0.159 4. BD ( 1) P 1 - F 5 / 94. BD*( 1) P 1 - F 6 23.12 1.33 0.159 5. BD ( 1) P 1 - F 6 / 90. BD*( 1) P 1 - F 2 21.51 1.07 0.138 5. BD ( 1) P 1 - F 6 / 91. BD*( 1) P 1 - F 3 21.36 1.25 0.148 5. BD ( 1) P 1 - F 6 / 92. BD*( 1) P 1 - F 4 21.51 1.07 0.138 5. BD ( 1) P 1 - F 6 / 93. BD*( 1) P 1 - F 5 21.51 1.07 0.138 5. BD ( 1) P 1 - F 6 / 94. BD*( 1) P 1 - F 6 1.08 1.25 0.033 7. CR ( 2) P 1 / 90. BD*( 1) P 1 - F 2 0.71 11.93 0.086 7. CR ( 2) P 1 / 91. BD*( 1) P 1 - F 3 0.89 12.12 0.096 7. CR ( 2) P 1 / 92. BD*( 1) P 1 - F 4 0.71 11.93 0.086 7. CR ( 2) P 1 / 93. BD*( 1) P 1 - F 5 0.71 11.93 0.086 7. CR ( 2) P 1 / 94. BD*( 1) P 1 - F 6 0.89 12.12 0.096 11. CR ( 1) F 2 / 32. RY*( 2) P 1 0.70 25.16 0.120 12. CR ( 1) F 3 / 35. RY*( 5) P 1 0.73 24.83 0.120 12. CR ( 1) F 3 / 94. BD*( 1) P 1 - F 6 2.37 24.91 0.224 13. CR ( 1) F 4 / 31. RY*( 1) P 1 0.52 25.16 0.104 14. CR ( 1) F 5 / 31. RY*( 1) P 1 0.52 25.16 0.104 15. CR ( 1) F 6 / 35. RY*( 5) P 1 0.73 24.83 0.120 15. CR ( 1) F 6 / 91. BD*( 1) P 1 - F 3 2.37 24.91 0.224 16. LP ( 1) F 2 / 32. RY*( 2) P 1 0.83 1.73 0.034 16. LP ( 1) F 2 / 36. RY*( 6) P 1 1.27 1.56 0.040 16. LP ( 1) F 2 / 91. BD*( 1) P 1 - F 3 0.70 1.53 0.030 16. LP ( 1) F 2 / 92. BD*( 1) P 1 - F 4 1.30 1.34 0.039 16. LP ( 1) F 2 / 93. BD*( 1) P 1 - F 5 1.30 1.34 0.039 16. LP ( 1) F 2 / 94. BD*( 1) P 1 - F 6 0.70 1.53 0.030 17. LP ( 2) F 2 / 33. RY*( 3) P 1 4.19 1.09 0.060 17. LP ( 2) F 2 / 91. BD*( 1) P 1 - F 3 4.74 0.87 0.059 17. LP ( 2) F 2 / 94. BD*( 1) P 1 - F 6 4.74 0.87 0.059 18. LP ( 3) F 2 / 31. RY*( 1) P 1 5.23 1.07 0.068 18. LP ( 3) F 2 / 37. RY*( 7) P 1 0.69 0.91 0.023 18. LP ( 3) F 2 / 92. BD*( 1) P 1 - F 4 9.00 0.69 0.072 18. LP ( 3) F 2 / 93. BD*( 1) P 1 - F 5 9.00 0.69 0.072 19. LP ( 1) F 3 / 35. RY*( 5) P 1 2.59 1.41 0.054 19. LP ( 1) F 3 / 90. BD*( 1) P 1 - F 2 0.69 1.31 0.028 19. LP ( 1) F 3 / 92. BD*( 1) P 1 - F 4 0.69 1.31 0.028 19. LP ( 1) F 3 / 93. BD*( 1) P 1 - F 5 0.69 1.31 0.028 19. LP ( 1) F 3 / 94. BD*( 1) P 1 - F 6 7.58 1.49 0.098 20. LP ( 2) F 3 / 34. RY*( 4) P 1 4.53 1.05 0.062 20. LP ( 2) F 3 / 92. BD*( 1) P 1 - F 4 5.46 0.65 0.055 20. LP ( 2) F 3 / 93. BD*( 1) P 1 - F 5 5.46 0.65 0.055 21. LP ( 3) F 3 / 33. RY*( 3) P 1 4.53 1.05 0.062 21. LP ( 3) F 3 / 90. BD*( 1) P 1 - F 2 7.29 0.65 0.063 21. LP ( 3) F 3 / 92. BD*( 1) P 1 - F 4 1.82 0.65 0.032 21. LP ( 3) F 3 / 93. BD*( 1) P 1 - F 5 1.82 0.65 0.032 22. LP ( 1) F 4 / 31. RY*( 1) P 1 0.62 1.73 0.029 22. LP ( 1) F 4 / 37. RY*( 7) P 1 0.95 1.56 0.035 22. LP ( 1) F 4 / 90. BD*( 1) P 1 - F 2 1.30 1.34 0.039 22. LP ( 1) F 4 / 91. BD*( 1) P 1 - F 3 0.70 1.53 0.030 22. LP ( 1) F 4 / 93. BD*( 1) P 1 - F 5 1.30 1.34 0.039 22. LP ( 1) F 4 / 94. BD*( 1) P 1 - F 6 0.70 1.53 0.030 23. LP ( 2) F 4 / 33. RY*( 3) P 1 1.05 1.09 0.030 23. LP ( 2) F 4 / 34. RY*( 4) P 1 3.14 1.09 0.052 23. LP ( 2) F 4 / 91. BD*( 1) P 1 - F 3 4.74 0.87 0.059 23. LP ( 2) F 4 / 94. BD*( 1) P 1 - F 6 4.74 0.87 0.059 24. LP ( 3) F 4 / 31. RY*( 1) P 1 1.31 1.07 0.034 24. LP ( 3) F 4 / 32. RY*( 2) P 1 3.92 1.07 0.059 24. LP ( 3) F 4 / 36. RY*( 6) P 1 0.52 0.91 0.020 24. LP ( 3) F 4 / 90. BD*( 1) P 1 - F 2 9.00 0.69 0.072 24. LP ( 3) F 4 / 93. BD*( 1) P 1 - F 5 9.00 0.69 0.072 25. LP ( 1) F 5 / 31. RY*( 1) P 1 0.62 1.73 0.029 25. LP ( 1) F 5 / 37. RY*( 7) P 1 0.95 1.56 0.035 25. LP ( 1) F 5 / 90. BD*( 1) P 1 - F 2 1.30 1.34 0.039 25. LP ( 1) F 5 / 91. BD*( 1) P 1 - F 3 0.70 1.53 0.030 25. LP ( 1) F 5 / 92. BD*( 1) P 1 - F 4 1.30 1.34 0.039 25. LP ( 1) F 5 / 94. BD*( 1) P 1 - F 6 0.70 1.53 0.030 26. LP ( 2) F 5 / 33. RY*( 3) P 1 1.05 1.09 0.030 26. LP ( 2) F 5 / 34. RY*( 4) P 1 3.14 1.09 0.052 26. LP ( 2) F 5 / 91. BD*( 1) P 1 - F 3 4.74 0.87 0.059 26. LP ( 2) F 5 / 94. BD*( 1) P 1 - F 6 4.74 0.87 0.059 27. LP ( 3) F 5 / 31. RY*( 1) P 1 1.31 1.07 0.034 27. LP ( 3) F 5 / 32. RY*( 2) P 1 3.92 1.07 0.059 27. LP ( 3) F 5 / 36. RY*( 6) P 1 0.52 0.91 0.020 27. LP ( 3) F 5 / 90. BD*( 1) P 1 - F 2 9.00 0.69 0.072 27. LP ( 3) F 5 / 92. BD*( 1) P 1 - F 4 9.00 0.69 0.072 28. LP ( 1) F 6 / 35. RY*( 5) P 1 2.59 1.41 0.054 28. LP ( 1) F 6 / 90. BD*( 1) P 1 - F 2 0.69 1.31 0.028 28. LP ( 1) F 6 / 91. BD*( 1) P 1 - F 3 7.58 1.49 0.098 28. LP ( 1) F 6 / 92. BD*( 1) P 1 - F 4 0.69 1.31 0.028 28. LP ( 1) F 6 / 93. BD*( 1) P 1 - F 5 0.69 1.31 0.028 29. LP ( 2) F 6 / 34. RY*( 4) P 1 4.53 1.05 0.062 29. LP ( 2) F 6 / 92. BD*( 1) P 1 - F 4 5.46 0.65 0.055 29. LP ( 2) F 6 / 93. BD*( 1) P 1 - F 5 5.46 0.65 0.055 30. LP ( 3) F 6 / 33. RY*( 3) P 1 4.53 1.05 0.062 30. LP ( 3) F 6 / 90. BD*( 1) P 1 - F 2 7.29 0.65 0.063 30. LP ( 3) F 6 / 92. BD*( 1) P 1 - F 4 1.82 0.65 0.032 30. LP ( 3) F 6 / 93. BD*( 1) P 1 - F 5 1.82 0.65 0.032 90. BD*( 1) P 1 - F 2 / 32. RY*( 2) P 1 15.66 0.39 0.220 90. BD*( 1) P 1 - F 2 / 36. RY*( 6) P 1 1.96 0.22 0.065 90. BD*( 1) P 1 - F 2 / 40. RY*( 1) F 2 0.58 1.59 0.096 90. BD*( 1) P 1 - F 2 / 91. BD*( 1) P 1 - F 3 27.96 0.18 0.171 90. BD*( 1) P 1 - F 2 / 94. BD*( 1) P 1 - F 6 27.96 0.18 0.171 91. BD*( 1) P 1 - F 3 / 53. RY*( 4) F 3 0.79 1.06 0.105 92. BD*( 1) P 1 - F 4 / 31. RY*( 1) P 1 11.74 0.39 0.191 92. BD*( 1) P 1 - F 4 / 32. RY*( 2) P 1 3.91 0.39 0.110 92. BD*( 1) P 1 - F 4 / 37. RY*( 7) P 1 1.47 0.22 0.056 92. BD*( 1) P 1 - F 4 / 60. RY*( 1) F 4 0.58 1.59 0.096 92. BD*( 1) P 1 - F 4 / 91. BD*( 1) P 1 - F 3 27.96 0.18 0.171 92. BD*( 1) P 1 - F 4 / 94. BD*( 1) P 1 - F 6 27.96 0.18 0.171 93. BD*( 1) P 1 - F 5 / 31. RY*( 1) P 1 11.74 0.39 0.191 93. BD*( 1) P 1 - F 5 / 32. RY*( 2) P 1 3.91 0.39 0.110 93. BD*( 1) P 1 - F 5 / 37. RY*( 7) P 1 1.47 0.22 0.056 93. BD*( 1) P 1 - F 5 / 70. RY*( 1) F 5 0.58 1.59 0.096 93. BD*( 1) P 1 - F 5 / 91. BD*( 1) P 1 - F 3 27.96 0.18 0.171 93. BD*( 1) P 1 - F 5 / 94. BD*( 1) P 1 - F 6 27.96 0.18 0.171 94. BD*( 1) P 1 - F 6 / 83. RY*( 4) F 6 0.79 1.06 0.105 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5P) 1. BD ( 1) P 1 - F 2 1.95238 -0.93528 91(g),94(g) 2. BD ( 1) P 1 - F 3 1.92492 -0.85440 90(g),92(g),93(g),94(g) 91(g) 3. BD ( 1) P 1 - F 4 1.95238 -0.93528 91(g),94(g) 4. BD ( 1) P 1 - F 5 1.95238 -0.93528 91(g),94(g) 5. BD ( 1) P 1 - F 6 1.92492 -0.85440 90(g),92(g),93(g),91(g) 94(g) 6. CR ( 1) P 1 2.00000 -72.42680 7. CR ( 2) P 1 1.99995 -11.72310 91(g),94(g),90(g),92(g) 93(g) 8. CR ( 3) P 1 1.99999 -4.98015 9. CR ( 4) P 1 1.99999 -4.98015 10. CR ( 5) P 1 1.99999 -4.97664 11. CR ( 1) F 2 1.99996 -24.55866 32(v) 12. CR ( 1) F 3 1.99997 -24.51853 94(v),35(v) 13. CR ( 1) F 4 1.99996 -24.55866 31(v) 14. CR ( 1) F 5 1.99996 -24.55866 31(v) 15. CR ( 1) F 6 1.99997 -24.51853 91(v),35(v) 16. LP ( 1) F 2 1.99130 -1.13073 92(v),93(v),36(v),32(v) 91(v),94(v) 17. LP ( 2) F 2 1.96749 -0.47467 91(v),94(v),33(v) 18. LP ( 3) F 2 1.91791 -0.47618 92(v),93(v),31(v),37(v) 19. LP ( 1) F 3 1.99087 -1.09734 94(v),35(v),90(v),92(v) 93(v) 20. LP ( 2) F 3 1.95468 -0.44005 92(v),93(v),34(v) 21. LP ( 3) F 3 1.95468 -0.44005 90(v),33(v),92(v),93(v) 22. LP ( 1) F 4 1.99130 -1.13073 90(v),93(v),37(v),91(v) 94(v),31(v) 23. LP ( 2) F 4 1.96749 -0.47467 91(v),94(v),34(v),33(v) 24. LP ( 3) F 4 1.91791 -0.47618 90(v),93(v),32(v),31(v) 36(v) 25. LP ( 1) F 5 1.99130 -1.13073 90(v),92(v),37(v),91(v) 94(v),31(v) 26. LP ( 2) F 5 1.96749 -0.47467 91(v),94(v),34(v),33(v) 27. LP ( 3) F 5 1.91791 -0.47618 90(v),92(v),32(v),31(v) 36(v) 28. LP ( 1) F 6 1.99087 -1.09734 91(v),35(v),90(v),92(v) 93(v) 29. LP ( 2) F 6 1.95468 -0.44005 92(v),93(v),34(v) 30. LP ( 3) F 6 1.95468 -0.44005 90(v),33(v),92(v),93(v) 31. RY*( 1) P 1 0.03971 0.59701 32. RY*( 2) P 1 0.03971 0.59701 33. RY*( 3) P 1 0.02121 0.61217 34. RY*( 4) P 1 0.02121 0.61217 35. RY*( 5) P 1 0.01063 0.31462 36. RY*( 6) P 1 0.00323 0.43065 37. RY*( 7) P 1 0.00323 0.43065 38. RY*( 8) P 1 0.00091 1.72482 39. RY*( 9) P 1 0.00000 1.90187 40. RY*( 1) F 2 0.00057 1.80255 41. RY*( 2) F 2 0.00023 1.38394 42. RY*( 3) F 2 0.00019 2.29150 43. RY*( 4) F 2 0.00009 1.78003 44. RY*( 5) F 2 0.00007 1.65028 45. RY*( 6) F 2 0.00003 1.77152 46. RY*( 7) F 2 0.00001 1.84148 47. RY*( 8) F 2 0.00002 3.71158 48. RY*( 9) F 2 0.00001 2.16118 49. RY*( 10) F 2 0.00000 1.46594 50. RY*( 1) F 3 0.00038 2.74665 51. RY*( 2) F 3 0.00020 1.47413 52. RY*( 3) F 3 0.00020 1.47413 53. RY*( 4) F 3 0.00013 1.45922 54. RY*( 5) F 3 0.00001 2.56929 55. RY*( 6) F 3 0.00001 1.67007 56. RY*( 7) F 3 0.00002 1.90423 57. RY*( 8) F 3 0.00002 1.90422 58. RY*( 9) F 3 0.00001 1.67007 59. RY*( 10) F 3 0.00001 3.13357 60. RY*( 1) F 4 0.00057 1.80255 61. RY*( 2) F 4 0.00023 1.38394 62. RY*( 3) F 4 0.00019 2.29150 63. RY*( 4) F 4 0.00009 1.78003 64. RY*( 5) F 4 0.00007 1.65028 65. RY*( 6) F 4 0.00003 1.77152 66. RY*( 7) F 4 0.00001 1.84148 67. RY*( 8) F 4 0.00002 3.79016 68. RY*( 9) F 4 0.00000 1.79190 69. RY*( 10) F 4 0.00000 1.75664 70. RY*( 1) F 5 0.00057 1.80255 71. RY*( 2) F 5 0.00023 1.38394 72. RY*( 3) F 5 0.00019 2.29150 73. RY*( 4) F 5 0.00009 1.78003 74. RY*( 5) F 5 0.00007 1.65028 75. RY*( 6) F 5 0.00003 1.77152 76. RY*( 7) F 5 0.00001 1.84148 77. RY*( 8) F 5 0.00002 3.79016 78. RY*( 9) F 5 0.00000 1.79190 79. RY*( 10) F 5 0.00000 1.75664 80. RY*( 1) F 6 0.00038 2.74665 81. RY*( 2) F 6 0.00020 1.47413 82. RY*( 3) F 6 0.00020 1.47413 83. RY*( 4) F 6 0.00013 1.45922 84. RY*( 5) F 6 0.00001 2.56929 85. RY*( 6) F 6 0.00001 1.67007 86. RY*( 7) F 6 0.00002 1.90423 87. RY*( 8) F 6 0.00002 1.90422 88. RY*( 9) F 6 0.00001 1.67007 89. RY*( 10) F 6 0.00001 3.13357 90. BD*( 1) P 1 - F 2 0.15872 0.21088 93(g),92(g),91(g),94(g) 32(g),36(g),40(g) 91. BD*( 1) P 1 - F 3 0.12055 0.39488 94(g),90(g),92(g),93(g) 35(g),53(g) 92. BD*( 1) P 1 - F 4 0.15872 0.21088 93(g),90(g),91(g),94(g) 31(g),32(g),37(g),60(g) 93. BD*( 1) P 1 - F 5 0.15872 0.21088 92(g),90(g),91(g),94(g) 31(g),32(g),37(g),70(g) 94. BD*( 1) P 1 - F 6 0.12055 0.39488 91(g),90(g),92(g),93(g) 35(g),83(g) ------------------------------- Total Lewis 59.13724 ( 98.5621%) Valence non-Lewis 0.71726 ( 1.1954%) Rydberg non-Lewis 0.14550 ( 0.2425%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1|1|UNPC-SKCH-134-011|FOpt|RB3LYP|6-31G(d,p)|F5P1|CB3218|09-Apr-2020|0 ||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafin e pop=(full,nbo)||CB_PF5 optimisation||0,1|P,0.,0.,0.|F,-1.3590468391, 0.7846460584,0.|F,0.,0.,1.5970479593|F,1.3590468391,0.7846460584,0.|F, 0.,-1.5692921168,0.|F,0.,0.,-1.5970479593||Version=EM64W-G16RevC.01|St ate=1-A1'|HF=-840.6763463|RMSD=5.306e-009|RMSF=1.289e-005|Dipole=0.,0. ,0.|Quadrupole=0.8229494,0.8229494,-1.6458989,0.,0.,0.|PG=D03H [O(P1), C3(F1.F1),3C2(F1)]||@ The archive entry for this job was punched. IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 54.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 09 14:29:37 2020. 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=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=3,28=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: "C:\Users\CB3218\Documents\GaussView\P. Hunt\PF5\CB_PF5_Optimisation_Pop.chk" ------------------- CB_PF5 optimisation ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,0.,0.,0. F,0,-1.3590468391,0.7846460584,0. F,0,0.,0.,1.5970479593 F,0,1.3590468391,0.7846460584,0. F,0,0.,-1.5692921168,0. F,0,0.,0.,-1.5970479593 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5693 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.597 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5693 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5693 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.597 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 90.0 calculate D2E/DX2 analytically ! ! A10 L(3,1,6,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(3,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 120.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -120.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 15 0 0.000000 0.000000 0.000000 2 9 0 -1.359047 0.784646 0.000000 3 9 0 0.000000 0.000000 1.597048 4 9 0 1.359047 0.784646 0.000000 5 9 0 0.000000 -1.569292 0.000000 6 9 0 0.000000 0.000000 -1.597048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.569292 0.000000 3 F 1.597048 2.239027 0.000000 4 F 1.569292 2.718094 2.239027 0.000000 5 F 1.569292 2.718094 2.239027 2.718094 0.000000 6 F 1.597048 2.239027 3.194096 2.239027 2.239027 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.569292 0.000000 3 9 0 0.000000 0.000000 1.597048 4 9 0 1.359047 -0.784646 0.000000 5 9 0 -1.359047 -0.784646 0.000000 6 9 0 0.000000 0.000000 -1.597048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6005700 3.0245258 3.0245258 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 30 alpha electrons 30 beta electrons nuclear repulsion energy 401.6237346300 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= 4.42D-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: "C:\Users\CB3218\Documents\GaussView\P. Hunt\PF5\CB_PF5_Optimisation_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') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=17329077. 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) = -840.676346284 A.U. after 1 cycles NFock= 1 Conv=0.85D-09 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 94 NOA= 30 NOB= 30 NVA= 64 NVB= 64 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=17306822. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.60D-14 8.33D-09 XBig12= 8.93D+00 1.38D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.60D-14 8.33D-09 XBig12= 1.55D+00 3.74D-01. 12 vectors produced by pass 2 Test12= 1.60D-14 8.33D-09 XBig12= 6.27D-02 1.10D-01. 12 vectors produced by pass 3 Test12= 1.60D-14 8.33D-09 XBig12= 1.20D-03 1.14D-02. 12 vectors produced by pass 4 Test12= 1.60D-14 8.33D-09 XBig12= 2.73D-06 5.38D-04. 12 vectors produced by pass 5 Test12= 1.60D-14 8.33D-09 XBig12= 3.91D-09 1.55D-05. 8 vectors produced by pass 6 Test12= 1.60D-14 8.33D-09 XBig12= 1.11D-11 1.04D-06. 5 vectors produced by pass 7 Test12= 1.60D-14 8.33D-09 XBig12= 2.30D-14 5.67D-08. InvSVY: IOpt=1 It= 1 EMax= 7.40D-16 Solved reduced A of dimension 85 with 12 vectors. Isotropic polarizability for W= 0.000000 20.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -77.39373 -24.76830 -24.76830 -24.76829 -24.72484 Alpha occ. eigenvalues -- -24.72484 -6.82238 -4.98805 -4.98805 -4.98525 Alpha occ. eigenvalues -- -1.32542 -1.26556 -1.26556 -1.22962 -1.20041 Alpha occ. eigenvalues -- -0.71246 -0.60728 -0.60728 -0.59308 -0.52780 Alpha occ. eigenvalues -- -0.52780 -0.51184 -0.51184 -0.48982 -0.47317 Alpha occ. eigenvalues -- -0.45486 -0.43677 -0.43677 -0.41448 -0.41448 Alpha virt. eigenvalues -- 0.00027 0.07969 0.07969 0.19028 0.21967 Alpha virt. eigenvalues -- 0.28401 0.28401 0.32676 0.54204 0.54204 Alpha virt. eigenvalues -- 0.77364 0.77364 0.91155 1.07023 1.07023 Alpha virt. eigenvalues -- 1.10999 1.10999 1.11643 1.14511 1.14511 Alpha virt. eigenvalues -- 1.14856 1.16060 1.17245 1.33769 1.33769 Alpha virt. eigenvalues -- 1.38441 1.38441 1.40054 1.47944 1.54596 Alpha virt. eigenvalues -- 1.54596 1.69086 1.69733 1.69733 1.73410 Alpha virt. eigenvalues -- 1.74493 1.74493 1.76198 1.80625 1.80625 Alpha virt. eigenvalues -- 1.82345 1.82345 1.82777 1.97077 1.99612 Alpha virt. eigenvalues -- 1.99612 2.00030 2.03946 2.03946 2.13265 Alpha virt. eigenvalues -- 2.13265 2.18411 2.18411 2.58425 2.64827 Alpha virt. eigenvalues -- 2.89974 2.89974 2.94963 3.64120 3.92420 Alpha virt. eigenvalues -- 4.11504 4.11504 4.61529 4.75986 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A2")--O Eigenvalues -- -77.39373 -24.76830 -24.76830 -24.76829 -24.72484 1 1 P 1S 0.99627 0.00000 0.00000 0.00002 0.00000 2 2S 0.01421 0.00000 0.00000 -0.00006 0.00000 3 2PX 0.00000 0.00000 -0.00020 0.00000 0.00000 4 2PY 0.00000 -0.00020 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00017 6 3S -0.02680 0.00000 0.00000 0.00030 0.00000 7 3PX 0.00000 0.00000 0.00112 0.00000 0.00000 8 3PY 0.00000 0.00112 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00063 10 4S 0.00233 0.00000 0.00000 -0.00280 0.00000 11 4PX 0.00000 0.00000 -0.00110 0.00000 0.00000 12 4PY 0.00000 -0.00110 0.00000 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0.00000 0.00000 0.00042 0.00291 76 4ZZ 0.00000 0.00000 0.00000 0.00037 0.00035 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 F 1S 0.00000 0.00000 0.00001 0.00000 0.00000 81 2S -0.00019 -0.00006 -0.00024 0.00000 0.00000 82 2PX -0.00023 -0.00026 -0.00037 0.00000 0.00000 83 2PY -0.00026 0.00001 -0.00012 0.00000 0.00000 84 2PZ -0.00079 -0.00026 -0.00049 0.00000 0.00000 85 3S -0.00047 -0.00016 -0.00507 0.00000 0.00002 86 3PX -0.00108 -0.00193 -0.00136 -0.00011 -0.00007 87 3PY -0.00193 -0.00018 -0.00045 -0.00009 0.00000 88 3PZ -0.00457 -0.00152 -0.00357 -0.00013 -0.00006 89 4XX -0.00006 0.00002 0.00037 0.00000 0.00000 90 4YY -0.00001 -0.00002 0.00014 0.00000 0.00000 91 4ZZ -0.00004 -0.00001 -0.00011 0.00000 0.00000 92 4XY 0.00002 0.00000 0.00009 0.00000 0.00000 93 4XZ -0.00005 -0.00006 0.00011 0.00000 0.00000 94 4YZ -0.00006 0.00000 0.00004 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00108 77 4XY 0.00000 0.00147 78 4XZ 0.00000 0.00000 0.00141 79 4YZ 0.00000 0.00000 0.00000 0.00050 80 6 F 1S 0.00000 0.00000 0.00000 0.00000 2.08379 81 2S 0.00000 0.00000 0.00000 0.00000 -0.05201 82 2PX 0.00001 0.00000 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 0.00007 -0.00002 -0.00012 -0.00004 -0.03665 86 3PX 0.00025 -0.00005 0.00005 0.00008 0.00000 87 3PY 0.00008 0.00000 0.00008 0.00000 0.00000 88 3PZ -0.00002 -0.00002 -0.00007 -0.00002 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00049 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00049 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00067 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.56504 82 2PX 0.00000 0.85609 83 2PY 0.00000 0.00000 0.85609 84 2PZ 0.00000 0.00000 0.00000 0.69429 85 3S 0.41708 0.00000 0.00000 0.00000 0.58024 86 3PX 0.00000 0.30131 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.30131 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.21013 0.00000 89 4XX 0.00469 0.00000 0.00000 0.00000 0.00476 90 4YY 0.00469 0.00000 0.00000 0.00000 0.00476 91 4ZZ 0.01170 0.00000 0.00000 0.00000 0.01190 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 0.42621 87 3PY 0.00000 0.42621 88 3PZ 0.00000 0.00000 0.25708 89 4XX 0.00000 0.00000 0.00000 0.00078 90 4YY 0.00000 0.00000 0.00000 0.00023 0.00078 91 4ZZ 0.00000 0.00000 0.00000 0.00023 0.00023 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 0.00478 92 4XY 0.00000 0.00007 93 4XZ 0.00000 0.00000 0.00185 94 4YZ 0.00000 0.00000 0.00000 0.00185 Gross orbital populations: 1 1 1 P 1S 1.99854 2 2S 1.98880 3 2PX 1.98933 4 2PY 1.98933 5 2PZ 1.98956 6 3S 1.05454 7 3PX 0.56448 8 3PY 0.56448 9 3PZ 0.58799 10 4S -0.02633 11 4PX 0.12301 12 4PY 0.12301 13 4PZ 0.08155 14 5XX 0.04978 15 5YY 0.04978 16 5ZZ 0.13368 17 5XY 0.12085 18 5XZ 0.08258 19 5YZ 0.08258 20 2 F 1S 1.99306 21 2S 0.96509 22 2PX 1.13368 23 2PY 0.98270 24 2PZ 1.19609 25 3S 0.91028 26 3PX 0.72855 27 3PY 0.54734 28 3PZ 0.73131 29 4XX 0.01397 30 4YY 0.04646 31 4ZZ 0.01166 32 4XY 0.00478 33 4XZ 0.00020 34 4YZ 0.00364 35 3 F 1S 1.99303 36 2S 0.95980 37 2PX 1.16783 38 2PY 1.16783 39 2PZ 0.98324 40 3S 0.91305 41 3PX 0.74882 42 3PY 0.74882 43 3PZ 0.56253 44 4XX 0.01326 45 4YY 0.01326 46 4ZZ 0.04443 47 4XY 0.00040 48 4XZ 0.00336 49 4YZ 0.00336 50 4 F 1S 1.99306 51 2S 0.96509 52 2PX 1.02044 53 2PY 1.09593 54 2PZ 1.19609 55 3S 0.91028 56 3PX 0.59265 57 3PY 0.68325 58 3PZ 0.73131 59 4XX 0.03804 60 4YY 0.02179 61 4ZZ 0.01166 62 4XY 0.00539 63 4XZ 0.00278 64 4YZ 0.00106 65 5 F 1S 1.99306 66 2S 0.96509 67 2PX 1.02044 68 2PY 1.09593 69 2PZ 1.19609 70 3S 0.91028 71 3PX 0.59265 72 3PY 0.68325 73 3PZ 0.73131 74 4XX 0.03804 75 4YY 0.02179 76 4ZZ 0.01166 77 4XY 0.00539 78 4XZ 0.00278 79 4YZ 0.00106 80 6 F 1S 1.99303 81 2S 0.95980 82 2PX 1.16783 83 2PY 1.16783 84 2PZ 0.98324 85 3S 0.91305 86 3PX 0.74882 87 3PY 0.74882 88 3PZ 0.56253 89 4XX 0.01326 90 4YY 0.01326 91 4ZZ 0.04443 92 4XY 0.00040 93 4XZ 0.00336 94 4YZ 0.00336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 11.980381 0.317317 0.307613 0.317317 0.317317 0.307613 2 F 0.317317 9.030484 -0.034907 -0.004593 -0.004593 -0.034907 3 F 0.307613 -0.034907 9.120547 -0.034907 -0.034907 -0.000418 4 F 0.317317 -0.004593 -0.034907 9.030484 -0.004593 -0.034907 5 F 0.317317 -0.004593 -0.034907 -0.004593 9.030484 -0.034907 6 F 0.307613 -0.034907 -0.000418 -0.034907 -0.034907 9.120547 Mulliken charges: 1 1 P 1.452444 2 F -0.268801 3 F -0.323020 4 F -0.268801 5 F -0.268801 6 F -0.323020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.452444 2 F -0.268801 3 F -0.323020 4 F -0.268801 5 F -0.268801 6 F -0.323020 APT charges: 1 1 P 2.744027 2 F -0.539443 3 F -0.562845 4 F -0.539445 5 F -0.539445 6 F -0.562845 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.744027 2 F -0.539443 3 F -0.562845 4 F -0.539445 5 F -0.539445 6 F -0.562845 Electronic spatial extent (au): = 483.9997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9279 YY= -35.9279 ZZ= -39.2486 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1069 YY= 1.1069 ZZ= -2.2138 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.2480 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.2480 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.1629 YYYY= -129.1629 ZZZZ= -178.5213 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.0543 XXZZ= -49.6436 YYZZ= -49.6436 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.016237346300D+02 E-N=-2.802747305560D+03 KE= 8.357765318592D+02 Symmetry A1 KE= 5.499003014849D+02 Symmetry A2 KE= 1.273251923176D+01 Symmetry B1 KE= 1.365136403221D+02 Symmetry B2 KE= 1.366300708205D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -77.393728 106.048218 2 (E')--O -24.768297 37.080287 3 (E')--O -24.768297 37.080287 4 (A1')--O -24.768289 37.079111 5 (A2")--O -24.724843 37.077504 6 (A1')--O -24.724843 37.082147 7 (A1')--O -6.822379 15.716325 8 (E')--O -4.988051 14.725342 9 (E')--O -4.988051 14.725342 10 (A2")--O -4.985248 14.724132 11 (A1')--O -1.325424 3.336560 12 (E')--O -1.265563 3.805885 13 (E')--O -1.265563 3.805885 14 (A2")--O -1.229623 3.731252 15 (A1')--O -1.200408 4.054864 16 (A1')--O -0.712463 3.343729 17 (E')--O -0.607284 3.027682 18 (E')--O -0.607284 3.027682 19 (A2")--O -0.593078 3.033245 20 (E")--O -0.527805 2.817836 21 (E")--O -0.527805 2.817836 22 (E')--O -0.511844 2.999995 23 (E')--O -0.511844 2.999995 24 (A1')--O -0.489821 3.338973 25 (A2')--O -0.473174 3.306597 26 (A2")--O -0.454865 3.382643 27 (E')--O -0.436766 3.311032 28 (E')--O -0.436766 3.311032 29 (E")--O -0.414484 3.548424 30 (E")--O -0.414484 3.548424 31 (A1')--V 0.000274 4.172357 32 (E')--V 0.079694 2.957715 33 (E')--V 0.079694 2.957715 34 (A2")--V 0.190276 2.536515 35 (A1')--V 0.219666 2.112325 36 (E')--V 0.284011 2.136764 37 (E')--V 0.284011 2.136764 38 (A2")--V 0.326760 3.453782 39 (E")--V 0.542037 2.762892 40 (E")--V 0.542037 2.762892 41 (E')--V 0.773643 3.385730 42 (E')--V 0.773643 3.385730 43 (A1')--V 0.911554 2.813144 44 (E")--V 1.070232 4.066647 45 (E")--V 1.070232 4.066647 46 (E')--V 1.109988 3.832195 47 (E')--V 1.109988 3.832195 48 (A1')--V 1.116426 4.017299 49 (E')--V 1.145114 4.113457 50 (E')--V 1.145114 4.113457 51 (A2")--V 1.148557 4.155732 52 (A1')--V 1.160603 4.093615 53 (A2')--V 1.172448 4.699243 54 (E")--V 1.337695 4.362026 55 (E")--V 1.337695 4.362026 56 (E')--V 1.384408 4.273101 57 (E')--V 1.384408 4.273101 58 (A1')--V 1.400544 2.815419 59 (A2")--V 1.479444 4.057978 60 (E')--V 1.545962 3.313504 61 (E')--V 1.545962 3.313504 62 (A2')--V 1.690861 2.829891 63 (E")--V 1.697330 2.752897 64 (E")--V 1.697330 2.752897 65 (A2")--V 1.734097 3.312370 66 (E')--V 1.744932 3.039513 67 (E')--V 1.744932 3.039513 68 (A1")--V 1.761979 2.802327 69 (E')--V 1.806251 2.904067 70 (E')--V 1.806251 2.904067 71 (E")--V 1.823447 2.882200 72 (E")--V 1.823447 2.882200 73 (A1')--V 1.827772 3.723547 74 (A1')--V 1.970774 3.339582 75 (E')--V 1.996119 3.537934 76 (E')--V 1.996119 3.537934 77 (A2")--V 2.000296 4.052890 78 (E")--V 2.039464 3.543613 79 (E")--V 2.039464 3.543613 80 (E")--V 2.132649 3.425186 81 (E")--V 2.132649 3.425186 82 (E')--V 2.184108 3.834166 83 (E')--V 2.184108 3.834166 84 (A1')--V 2.584248 6.358205 85 (A2")--V 2.648266 5.876557 86 (E')--V 2.899736 5.770719 87 (E')--V 2.899736 5.770719 88 (A1')--V 2.949629 6.304842 89 (A1')--V 3.641204 9.367317 90 (A1')--V 3.924203 10.922727 91 (E')--V 4.115044 11.764183 92 (E')--V 4.115044 11.764183 93 (A2")--V 4.615294 13.055429 94 (A1')--V 4.759860 13.252354 Total kinetic energy from orbitals= 8.357765318592D+02 Exact polarizability: 19.844 0.000 19.844 0.000 0.000 20.492 Approx polarizability: 27.325 0.000 27.325 0.000 0.000 27.574 ******************************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: CB_PF5 optimisation Storage needed: 27004 in NPA, 35681 in NBO ( 805306116 available) GSVD: LWork= 3226 too small for GESVD, short by 7535 words or 7535 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -72.42680 2 P 1 S Cor( 2S) 1.99995 -11.72312 3 P 1 S Val( 3S) 0.75980 -0.38037 4 P 1 S Ryd( 4S) 0.00091 1.71549 5 P 1 S Ryd( 5S) 0.00000 1.90925 6 P 1 px Cor( 2p) 1.99999 -4.98015 7 P 1 px Val( 3p) 0.45242 -0.08490 8 P 1 px Ryd( 4p) 0.00973 0.29217 9 P 1 py Cor( 2p) 1.99999 -4.98015 10 P 1 py Val( 3p) 0.45242 -0.08490 11 P 1 py Ryd( 4p) 0.00973 0.29217 12 P 1 pz Cor( 2p) 1.99999 -4.97664 13 P 1 pz Val( 3p) 0.44730 -0.01882 14 P 1 pz Ryd( 4p) 0.00990 0.32333 15 P 1 dxy Ryd( 3d) 0.02054 0.80323 16 P 1 dxz Ryd( 3d) 0.02121 0.61217 17 P 1 dyz Ryd( 3d) 0.02121 0.61217 18 P 1 dx2y2 Ryd( 3d) 0.02054 0.80323 19 P 1 dz2 Ryd( 3d) 0.02669 0.98535 20 F 2 S Cor( 1S) 1.99996 -24.55823 21 F 2 S Val( 2S) 1.91446 -1.35986 22 F 2 S Ryd( 3S) 0.00050 1.82368 23 F 2 S Ryd( 4S) 0.00009 3.94322 24 F 2 px Val( 2p) 1.91548 -0.47431 25 F 2 px Ryd( 3p) 0.00012 1.31692 26 F 2 py Val( 2p) 1.73131 -0.51804 27 F 2 py Ryd( 3p) 0.00033 1.69140 28 F 2 pz Val( 2p) 1.96540 -0.47303 29 F 2 pz Ryd( 3p) 0.00023 1.29711 30 F 2 dxy Ryd( 3d) 0.00239 1.92718 31 F 2 dxz Ryd( 3d) 0.00003 1.77152 32 F 2 dyz Ryd( 3d) 0.00210 1.92667 33 F 2 dx2y2 Ryd( 3d) 0.00242 2.21557 34 F 2 dz2 Ryd( 3d) 0.00108 1.93985 35 F 3 S Cor( 1S) 1.99997 -24.51814 36 F 3 S Val( 2S) 1.91762 -1.31957 37 F 3 S Ryd( 3S) 0.00021 2.44263 38 F 3 S Ryd( 4S) 0.00009 3.38087 39 F 3 px Val( 2p) 1.95265 -0.43850 40 F 3 px Ryd( 3p) 0.00019 1.28398 41 F 3 py Val( 2p) 1.95265 -0.43850 42 F 3 py Ryd( 3p) 0.00019 1.28398 43 F 3 pz Val( 2p) 1.73887 -0.47578 44 F 3 pz Ryd( 3p) 0.00032 1.69608 45 F 3 dxy Ryd( 3d) 0.00006 1.82276 46 F 3 dxz Ryd( 3d) 0.00201 1.94013 47 F 3 dyz Ryd( 3d) 0.00201 1.94013 48 F 3 dx2y2 Ryd( 3d) 0.00006 1.82276 49 F 3 dz2 Ryd( 3d) 0.00304 2.38653 50 F 4 S Cor( 1S) 1.99996 -24.55823 51 F 4 S Val( 2S) 1.91446 -1.35986 52 F 4 S Ryd( 3S) 0.00050 1.82368 53 F 4 S Ryd( 4S) 0.00009 3.94322 54 F 4 px Val( 2p) 1.77735 -0.50711 55 F 4 px Ryd( 3p) 0.00028 1.59778 56 F 4 py Val( 2p) 1.86944 -0.48524 57 F 4 py Ryd( 3p) 0.00018 1.41054 58 F 4 pz Val( 2p) 1.96540 -0.47303 59 F 4 pz Ryd( 3p) 0.00023 1.29711 60 F 4 dxy Ryd( 3d) 0.00242 2.14347 61 F 4 dxz Ryd( 3d) 0.00158 1.88788 62 F 4 dyz Ryd( 3d) 0.00055 1.81031 63 F 4 dx2y2 Ryd( 3d) 0.00240 1.99928 64 F 4 dz2 Ryd( 3d) 0.00108 1.93985 65 F 5 S Cor( 1S) 1.99996 -24.55823 66 F 5 S Val( 2S) 1.91446 -1.35986 67 F 5 S Ryd( 3S) 0.00050 1.82368 68 F 5 S Ryd( 4S) 0.00009 3.94322 69 F 5 px Val( 2p) 1.77735 -0.50711 70 F 5 px Ryd( 3p) 0.00028 1.59778 71 F 5 py Val( 2p) 1.86944 -0.48524 72 F 5 py Ryd( 3p) 0.00018 1.41054 73 F 5 pz Val( 2p) 1.96540 -0.47303 74 F 5 pz Ryd( 3p) 0.00023 1.29711 75 F 5 dxy Ryd( 3d) 0.00242 2.14347 76 F 5 dxz Ryd( 3d) 0.00158 1.88788 77 F 5 dyz Ryd( 3d) 0.00055 1.81031 78 F 5 dx2y2 Ryd( 3d) 0.00240 1.99928 79 F 5 dz2 Ryd( 3d) 0.00108 1.93985 80 F 6 S Cor( 1S) 1.99997 -24.51814 81 F 6 S Val( 2S) 1.91762 -1.31957 82 F 6 S Ryd( 3S) 0.00021 2.44263 83 F 6 S Ryd( 4S) 0.00009 3.38087 84 F 6 px Val( 2p) 1.95265 -0.43850 85 F 6 px Ryd( 3p) 0.00019 1.28398 86 F 6 py Val( 2p) 1.95265 -0.43850 87 F 6 py Ryd( 3p) 0.00019 1.28398 88 F 6 pz Val( 2p) 1.73887 -0.47578 89 F 6 pz Ryd( 3p) 0.00032 1.69608 90 F 6 dxy Ryd( 3d) 0.00006 1.82276 91 F 6 dxz Ryd( 3d) 0.00201 1.94013 92 F 6 dyz Ryd( 3d) 0.00201 1.94013 93 F 6 dx2y2 Ryd( 3d) 0.00006 1.82276 94 F 6 dz2 Ryd( 3d) 0.00304 2.38653 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.74767 9.99992 2.11194 0.14047 12.25233 F 2 -0.53593 1.99996 7.52665 0.00931 9.53593 F 3 -0.56994 1.99997 7.56178 0.00818 9.56994 F 4 -0.53593 1.99996 7.52665 0.00931 9.53593 F 5 -0.53593 1.99996 7.52665 0.00931 9.53593 F 6 -0.56994 1.99997 7.56178 0.00818 9.56994 ======================================================================= * Total * 0.00000 19.99975 39.81546 0.18478 60.00000 Natural Population -------------------------------------------------------- Core 19.99975 ( 99.9988% of 20) Valence 39.81546 ( 99.5387% of 40) Natural Minimal Basis 59.81522 ( 99.6920% of 60) Natural Rydberg Basis 0.18478 ( 0.3080% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.76)3p( 1.35)3d( 0.11)4p( 0.03) F 2 [core]2S( 1.91)2p( 5.61)3d( 0.01) F 3 [core]2S( 1.92)2p( 5.64)3d( 0.01) F 4 [core]2S( 1.91)2p( 5.61)3d( 0.01) F 5 [core]2S( 1.91)2p( 5.61)3d( 0.01) F 6 [core]2S( 1.92)2p( 5.64)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 59.13724 0.86276 10 5 0 15 0 5 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99975 ( 99.999% of 20) Valence Lewis 39.13749 ( 97.844% of 40) ================== ============================ Total Lewis 59.13724 ( 98.562% of 60) ----------------------------------------------------- Valence non-Lewis 0.71726 ( 1.195% of 60) Rydberg non-Lewis 0.14550 ( 0.242% of 60) ================== ============================ Total non-Lewis 0.86276 ( 1.438% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95238) BD ( 1) P 1 - F 2 ( 16.41%) 0.4051* P 1 s( 20.77%)p 3.14( 65.26%)d 0.67( 13.97%) 0.0000 0.0000 -0.4556 -0.0104 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.8052 0.0646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1187 0.3545 ( 83.59%) 0.9143* F 2 s( 22.96%)p 3.35( 76.84%)d 0.01( 0.20%) 0.0000 -0.4791 -0.0015 0.0060 0.0000 0.0000 0.8766 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0373 0.0241 2. (1.92492) BD ( 1) P 1 - F 3 ( 14.20%) 0.3768* P 1 s( 18.88%)p 2.65( 50.00%)d 1.65( 31.12%) 0.0000 0.0000 -0.4343 0.0118 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 0.0586 0.0000 0.0000 0.0000 0.0000 -0.5579 ( 85.80%) 0.9263* F 3 s( 22.65%)p 3.41( 77.18%)d 0.01( 0.17%) 0.0000 -0.4759 0.0008 -0.0059 0.0000 0.0000 0.0000 0.0000 0.8785 -0.0097 0.0000 0.0000 0.0000 0.0000 -0.0411 3. (1.95238) BD ( 1) P 1 - F 4 ( 16.41%) 0.4051* P 1 s( 20.77%)p 3.14( 65.26%)d 0.67( 13.97%) 0.0000 0.0000 -0.4556 -0.0104 -0.0009 0.0000 -0.6974 0.0560 0.0000 0.4026 -0.0323 0.0000 0.0000 0.0000 0.1028 0.0000 0.0000 -0.0593 0.3545 ( 83.59%) 0.9143* F 4 s( 22.96%)p 3.35( 76.84%)d 0.01( 0.20%) 0.0000 -0.4791 -0.0015 0.0060 0.7591 -0.0077 -0.4383 0.0045 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0187 0.0241 4. (1.95238) BD ( 1) P 1 - F 5 ( 16.41%) 0.4051* P 1 s( 20.77%)p 3.14( 65.26%)d 0.67( 13.97%) 0.0000 0.0000 0.4556 0.0104 0.0009 0.0000 -0.6974 0.0560 0.0000 -0.4026 0.0323 0.0000 0.0000 0.0000 0.1028 0.0000 0.0000 0.0593 -0.3545 ( 83.59%) 0.9143* F 5 s( 22.96%)p 3.35( 76.84%)d 0.01( 0.20%) 0.0000 0.4791 0.0015 -0.0060 0.7591 -0.0077 0.4383 -0.0045 0.0000 0.0000 0.0323 0.0000 0.0000 0.0187 -0.0241 5. (1.92492) BD ( 1) P 1 - F 6 ( 14.20%) 0.3768* P 1 s( 18.88%)p 2.65( 50.00%)d 1.65( 31.12%) 0.0000 0.0000 0.4343 -0.0118 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 0.0586 0.0000 0.0000 0.0000 0.0000 0.5579 ( 85.80%) 0.9263* F 6 s( 22.65%)p 3.41( 77.18%)d 0.01( 0.17%) 0.0000 0.4759 -0.0008 0.0059 0.0000 0.0000 0.0000 0.0000 0.8785 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0411 6. (2.00000) CR ( 1) P 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) P 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 3) P 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. (1.99999) CR ( 4) P 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. (1.99999) CR ( 5) P 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. (1.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99996) CR ( 1) F 4 s(100.00%) 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 14. (1.99996) CR ( 1) F 5 s(100.00%) 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 15. (1.99997) CR ( 1) F 6 s(100.00%) 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 16. (1.99130) LP ( 1) F 2 s( 77.03%)p 0.30( 22.96%)d 0.00( 0.01%) -0.0001 0.8777 -0.0012 0.0026 0.0000 0.0000 0.4792 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.0040 17. (1.96749) LP ( 2) F 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0027 0.0000 0.0000 -0.0325 0.0000 0.0000 18. (1.91791) LP ( 3) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0065 0.0000 0.0000 0.0000 0.0000 -0.0350 0.0000 0.0000 0.0000 0.0000 19. (1.99087) LP ( 1) F 3 s( 77.34%)p 0.29( 22.66%)d 0.00( 0.01%) -0.0001 0.8794 0.0002 -0.0027 0.0000 0.0000 0.0000 0.0000 0.4759 -0.0059 0.0000 0.0000 0.0000 0.0000 -0.0080 20. (1.95468) LP ( 2) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0047 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0319 0.0000 0.0000 0.0000 21. (1.95468) LP ( 3) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0047 0.0000 0.0000 0.0000 0.0000 -0.0319 0.0010 0.0000 22. (1.99130) LP ( 1) F 4 s( 77.03%)p 0.30( 22.96%)d 0.00( 0.01%) -0.0001 0.8777 -0.0012 0.0026 0.4150 -0.0047 -0.2396 0.0027 0.0000 0.0000 0.0070 0.0000 0.0000 -0.0040 0.0040 23. (1.96749) LP ( 2) F 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0027 0.0000 -0.0281 0.0162 0.0000 0.0000 24. (1.91791) LP ( 3) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.4997 0.0032 0.8655 0.0056 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0303 0.0000 25. (1.99130) LP ( 1) F 5 s( 77.03%)p 0.30( 22.96%)d 0.00( 0.01%) -0.0001 0.8777 -0.0012 0.0026 -0.4150 0.0047 -0.2396 0.0027 0.0000 0.0000 -0.0070 0.0000 0.0000 -0.0040 0.0040 26. (1.96749) LP ( 2) F 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0027 0.0000 0.0281 0.0162 0.0000 0.0000 27. (1.91791) LP ( 3) F 5 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 -0.4997 -0.0032 0.8655 0.0056 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0303 0.0000 28. (1.99087) LP ( 1) F 6 s( 77.34%)p 0.29( 22.66%)d 0.00( 0.01%) -0.0001 0.8794 0.0002 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.4759 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0080 29. (1.95468) LP ( 2) F 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0047 0.0000 0.0000 0.0000 0.0000 0.0010 0.0319 0.0000 0.0000 0.0000 30. (1.95468) LP ( 3) F 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0047 0.0000 0.0000 0.0000 0.0000 0.0319 0.0010 0.0000 31. (0.03971) RY*( 1) P 1 s( 0.00%)p 1.00( 30.11%)d 2.32( 69.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1652 0.5232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8360 0.0000 0.0000 0.0000 0.0000 32. (0.03971) RY*( 2) P 1 s( 0.00%)p 1.00( 30.11%)d 2.32( 69.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1652 0.5232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8360 0.0000 33. (0.02121) RY*( 3) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 34. (0.02121) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 35. (0.01063) RY*( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0828 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 36. (0.00323) RY*( 6) P 1 s( 0.00%)p 1.00( 72.00%)d 0.39( 28.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 0.8485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5291 0.0000 37. (0.00323) RY*( 7) P 1 s( 0.00%)p 1.00( 72.00%)d 0.39( 28.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 0.8485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5291 0.0000 0.0000 0.0000 0.0000 38. (0.00091) RY*( 8) P 1 s( 99.94%)p 0.00( 0.00%)d 0.00( 0.06%) 0.0000 0.0000 -0.0040 0.9997 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0242 39. (0.00000) RY*( 9) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 40. (0.00057) RY*( 1) F 2 s( 84.18%)p 0.10( 8.41%)d 0.09( 7.41%) 0.0000 0.0039 0.9158 0.0553 0.0000 0.0000 -0.0134 -0.2897 0.0000 0.0000 0.0000 0.0000 0.0000 0.2198 0.1606 41. (0.00023) RY*( 2) F 2 s( 0.00%)p 1.00( 94.47%)d 0.06( 5.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.9719 0.0000 0.0000 -0.2351 0.0000 0.0000 42. (0.00019) RY*( 3) F 2 s( 2.12%)p16.17( 34.23%)d30.06( 63.65%) 0.0000 -0.0094 0.0092 0.1449 0.0000 0.0000 0.0212 -0.5847 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3055 -0.7370 43. (0.00009) RY*( 4) F 2 s( 0.00%)p 1.00( 46.62%)d 1.14( 53.38%) 44. (0.00007) RY*( 5) F 2 s( 17.13%)p 3.32( 56.92%)d 1.51( 25.95%) 45. (0.00003) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00001) RY*( 7) F 2 s( 0.00%)p 1.00( 5.63%)d16.75( 94.37%) 47. (0.00002) RY*( 8) F 2 s( 92.55%)p 0.00( 0.45%)d 0.08( 7.00%) 48. (0.00001) RY*( 9) F 2 s( 4.03%)p 0.04( 0.18%)d23.76( 95.79%) 49. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 53.50%)d 0.87( 46.50%) 50. (0.00038) RY*( 1) F 3 s( 53.54%)p 0.29( 15.75%)d 0.57( 30.71%) 0.0000 -0.0071 0.7313 0.0248 0.0000 0.0000 0.0000 0.0000 0.0172 -0.3965 0.0000 0.0000 0.0000 0.0000 0.5541 51. (0.00020) RY*( 2) F 3 s( 0.00%)p 1.00( 72.16%)d 0.39( 27.84%) 0.0000 0.0000 0.0000 0.0000 -0.0081 0.8494 0.0000 0.0000 0.0000 0.0000 -0.5069 -0.1466 0.0000 0.0000 0.0000 52. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 72.16%)d 0.39( 27.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.8494 0.0000 0.0000 0.0000 0.0000 -0.1466 -0.5069 0.0000 53. (0.00013) RY*( 4) F 3 s( 3.91%)p13.52( 52.90%)d11.04( 43.19%) 0.0000 -0.0079 -0.1106 0.1638 0.0000 0.0000 0.0000 0.0000 0.0356 0.7264 0.0000 0.0000 0.0000 0.0000 0.6572 54. (0.00001) RY*( 5) F 3 s( 45.91%)p 0.68( 31.25%)d 0.50( 22.83%) 55. (0.00001) RY*( 6) F 3 s( 0.00%)p 1.00( 26.26%)d 2.81( 73.74%) 56. (0.00002) RY*( 7) F 3 s( 0.00%)p 1.00( 1.68%)d58.53( 98.32%) 57. (0.00002) RY*( 8) F 3 s( 0.00%)p 1.00( 1.68%)d58.52( 98.32%) 58. (0.00001) RY*( 9) F 3 s( 0.00%)p 1.00( 26.26%)d 2.81( 73.74%) 59. (0.00001) RY*(10) F 3 s( 96.65%)p 0.00( 0.26%)d 0.03( 3.10%) 60. (0.00057) RY*( 1) F 4 s( 84.18%)p 0.10( 8.41%)d 0.09( 7.41%) 0.0000 0.0039 0.9158 0.0553 -0.0116 -0.2508 0.0067 0.1448 0.0000 0.0000 0.1903 0.0000 0.0000 -0.1099 0.1606 61. (0.00023) RY*( 2) F 4 s( 0.00%)p 1.00( 94.47%)d 0.06( 5.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.9719 0.0000 -0.2036 0.1176 0.0000 0.0000 62. (0.00019) RY*( 3) F 4 s( 2.12%)p16.17( 34.23%)d30.06( 63.65%) 0.0000 -0.0094 0.0092 0.1449 0.0184 -0.5064 -0.0106 0.2924 0.0000 0.0000 -0.2645 0.0000 0.0000 0.1527 -0.7370 63. (0.00009) RY*( 4) F 4 s( 0.00%)p 1.00( 46.62%)d 1.14( 53.38%) 64. (0.00007) RY*( 5) F 4 s( 17.13%)p 3.32( 56.92%)d 1.51( 25.95%) 65. (0.00003) RY*( 6) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 66. (0.00001) RY*( 7) F 4 s( 0.00%)p 1.00( 5.63%)d16.75( 94.37%) 67. (0.00002) RY*( 8) F 4 s( 90.55%)p 0.00( 0.28%)d 0.10( 9.17%) 68. (0.00000) RY*( 9) F 4 s( 3.19%)p 7.97( 25.41%)d22.40( 71.41%) 69. (0.00000) RY*(10) F 4 s( 2.84%)p10.00( 28.44%)d24.17( 68.71%) 70. (0.00057) RY*( 1) F 5 s( 84.18%)p 0.10( 8.41%)d 0.09( 7.41%) 0.0000 0.0039 0.9158 0.0553 0.0116 0.2508 0.0067 0.1448 0.0000 0.0000 -0.1903 0.0000 0.0000 -0.1099 0.1606 71. (0.00023) RY*( 2) F 5 s( 0.00%)p 1.00( 94.47%)d 0.06( 5.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.9719 0.0000 0.2036 0.1176 0.0000 0.0000 72. (0.00019) RY*( 3) F 5 s( 2.12%)p16.17( 34.23%)d30.06( 63.65%) 0.0000 -0.0094 0.0092 0.1449 -0.0184 0.5064 -0.0106 0.2924 0.0000 0.0000 0.2645 0.0000 0.0000 0.1527 -0.7370 73. (0.00009) RY*( 4) F 5 s( 0.00%)p 1.00( 46.62%)d 1.14( 53.38%) 74. (0.00007) RY*( 5) F 5 s( 17.13%)p 3.32( 56.92%)d 1.51( 25.95%) 75. (0.00003) RY*( 6) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00001) RY*( 7) F 5 s( 0.00%)p 1.00( 5.63%)d16.75( 94.37%) 77. (0.00002) RY*( 8) F 5 s( 90.55%)p 0.00( 0.28%)d 0.10( 9.17%) 78. (0.00000) RY*( 9) F 5 s( 3.19%)p 7.97( 25.41%)d22.40( 71.41%) 79. (0.00000) RY*(10) F 5 s( 2.84%)p10.00( 28.44%)d24.17( 68.71%) 80. (0.00038) RY*( 1) F 6 s( 53.54%)p 0.29( 15.75%)d 0.57( 30.71%) 0.0000 -0.0071 0.7313 0.0248 0.0000 0.0000 0.0000 0.0000 -0.0172 0.3965 0.0000 0.0000 0.0000 0.0000 0.5541 81. (0.00020) RY*( 2) F 6 s( 0.00%)p 1.00( 72.16%)d 0.39( 27.84%) 0.0000 0.0000 0.0000 0.0000 -0.0081 0.8494 0.0000 0.0000 0.0000 0.0000 -0.5069 0.1466 0.0000 0.0000 0.0000 82. (0.00020) RY*( 3) F 6 s( 0.00%)p 1.00( 72.16%)d 0.39( 27.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.8494 0.0000 0.0000 0.0000 0.0000 0.1466 -0.5069 0.0000 83. (0.00013) RY*( 4) F 6 s( 3.91%)p13.52( 52.90%)d11.04( 43.19%) 0.0000 -0.0079 -0.1106 0.1638 0.0000 0.0000 0.0000 0.0000 -0.0356 -0.7264 0.0000 0.0000 0.0000 0.0000 0.6572 84. (0.00001) RY*( 5) F 6 s( 45.91%)p 0.68( 31.25%)d 0.50( 22.83%) 85. (0.00001) RY*( 6) F 6 s( 0.00%)p 1.00( 26.26%)d 2.81( 73.74%) 86. (0.00002) RY*( 7) F 6 s( 0.00%)p 1.00( 1.68%)d58.53( 98.32%) 87. (0.00002) RY*( 8) F 6 s( 0.00%)p 1.00( 1.68%)d58.52( 98.32%) 88. (0.00001) RY*( 9) F 6 s( 0.00%)p 1.00( 26.26%)d 2.81( 73.74%) 89. (0.00001) RY*(10) F 6 s( 96.65%)p 0.00( 0.26%)d 0.03( 3.10%) 90. (0.15872) BD*( 1) P 1 - F 2 ( 83.59%) 0.9143* P 1 s( 20.77%)p 3.14( 65.26%)d 0.67( 13.97%) 0.0000 0.0000 -0.4556 -0.0104 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.8052 0.0646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1187 0.3545 ( 16.41%) -0.4051* F 2 s( 22.96%)p 3.35( 76.84%)d 0.01( 0.20%) 0.0000 -0.4791 -0.0015 0.0060 0.0000 0.0000 0.8766 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0373 0.0241 91. (0.12055) BD*( 1) P 1 - F 3 ( 85.80%) 0.9263* P 1 s( 18.88%)p 2.65( 50.00%)d 1.65( 31.12%) 0.0000 0.0000 -0.4343 0.0118 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 0.0586 0.0000 0.0000 0.0000 0.0000 -0.5579 ( 14.20%) -0.3768* F 3 s( 22.65%)p 3.41( 77.18%)d 0.01( 0.17%) 0.0000 -0.4759 0.0008 -0.0059 0.0000 0.0000 0.0000 0.0000 0.8785 -0.0097 0.0000 0.0000 0.0000 0.0000 -0.0411 92. (0.15872) BD*( 1) P 1 - F 4 ( 83.59%) 0.9143* P 1 s( 20.77%)p 3.14( 65.26%)d 0.67( 13.97%) 0.0000 0.0000 -0.4556 -0.0104 -0.0009 0.0000 -0.6974 0.0560 0.0000 0.4026 -0.0323 0.0000 0.0000 0.0000 0.1028 0.0000 0.0000 -0.0593 0.3545 ( 16.41%) -0.4051* F 4 s( 22.96%)p 3.35( 76.84%)d 0.01( 0.20%) 0.0000 -0.4791 -0.0015 0.0060 0.7591 -0.0077 -0.4383 0.0045 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0187 0.0241 93. (0.15872) BD*( 1) P 1 - F 5 ( 83.59%) 0.9143* P 1 s( 20.77%)p 3.14( 65.26%)d 0.67( 13.97%) 0.0000 0.0000 0.4556 0.0104 0.0009 0.0000 -0.6974 0.0560 0.0000 -0.4026 0.0323 0.0000 0.0000 0.0000 0.1028 0.0000 0.0000 0.0593 -0.3545 ( 16.41%) -0.4051* F 5 s( 22.96%)p 3.35( 76.84%)d 0.01( 0.20%) 0.0000 0.4791 0.0015 -0.0060 0.7591 -0.0077 0.4383 -0.0045 0.0000 0.0000 0.0323 0.0000 0.0000 0.0187 -0.0241 94. (0.12055) BD*( 1) P 1 - F 6 ( 85.80%) 0.9263* P 1 s( 18.88%)p 2.65( 50.00%)d 1.65( 31.12%) 0.0000 0.0000 0.4343 -0.0118 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 0.0586 0.0000 0.0000 0.0000 0.0000 0.5579 ( 14.20%) -0.3768* F 6 s( 22.65%)p 3.41( 77.18%)d 0.01( 0.17%) 0.0000 0.4759 -0.0008 0.0059 0.0000 0.0000 0.0000 0.0000 0.8785 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0411 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 ======================================================================================== 17. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 21. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- 23. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 24. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- 26. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 27. LP ( 3) F 5 -- -- 90.0 120.0 -- -- -- -- 29. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 30. LP ( 3) F 6 -- -- 90.0 90.0 -- -- -- -- 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) P 1 - F 2 / 91. BD*( 1) P 1 - F 3 23.12 1.33 0.159 1. BD ( 1) P 1 - F 2 / 94. BD*( 1) P 1 - F 6 23.12 1.33 0.159 2. BD ( 1) P 1 - F 3 / 90. BD*( 1) P 1 - F 2 21.51 1.07 0.138 2. BD ( 1) P 1 - F 3 / 91. BD*( 1) P 1 - F 3 1.08 1.25 0.033 2. BD ( 1) P 1 - F 3 / 92. BD*( 1) P 1 - F 4 21.51 1.07 0.138 2. BD ( 1) P 1 - F 3 / 93. BD*( 1) P 1 - F 5 21.51 1.07 0.138 2. BD ( 1) P 1 - F 3 / 94. BD*( 1) P 1 - F 6 21.36 1.25 0.148 3. BD ( 1) P 1 - F 4 / 91. BD*( 1) P 1 - F 3 23.12 1.33 0.159 3. BD ( 1) P 1 - F 4 / 94. BD*( 1) P 1 - F 6 23.12 1.33 0.159 4. BD ( 1) P 1 - F 5 / 91. BD*( 1) P 1 - F 3 23.12 1.33 0.159 4. BD ( 1) P 1 - F 5 / 94. BD*( 1) P 1 - F 6 23.12 1.33 0.159 5. BD ( 1) P 1 - F 6 / 90. BD*( 1) P 1 - F 2 21.51 1.07 0.138 5. BD ( 1) P 1 - F 6 / 91. BD*( 1) P 1 - F 3 21.36 1.25 0.148 5. BD ( 1) P 1 - F 6 / 92. BD*( 1) P 1 - F 4 21.51 1.07 0.138 5. BD ( 1) P 1 - F 6 / 93. BD*( 1) P 1 - F 5 21.51 1.07 0.138 5. BD ( 1) P 1 - F 6 / 94. BD*( 1) P 1 - F 6 1.08 1.25 0.033 7. CR ( 2) P 1 / 90. BD*( 1) P 1 - F 2 0.71 11.93 0.086 7. CR ( 2) P 1 / 91. BD*( 1) P 1 - F 3 0.89 12.12 0.096 7. CR ( 2) P 1 / 92. BD*( 1) P 1 - F 4 0.71 11.93 0.086 7. CR ( 2) P 1 / 93. BD*( 1) P 1 - F 5 0.71 11.93 0.086 7. CR ( 2) P 1 / 94. BD*( 1) P 1 - F 6 0.89 12.12 0.096 11. CR ( 1) F 2 / 32. RY*( 2) P 1 0.70 25.16 0.120 12. CR ( 1) F 3 / 35. RY*( 5) P 1 0.73 24.83 0.120 12. CR ( 1) F 3 / 94. BD*( 1) P 1 - F 6 2.37 24.91 0.224 13. CR ( 1) F 4 / 31. RY*( 1) P 1 0.52 25.16 0.104 14. CR ( 1) F 5 / 31. RY*( 1) P 1 0.52 25.16 0.104 15. CR ( 1) F 6 / 35. RY*( 5) P 1 0.73 24.83 0.120 15. CR ( 1) F 6 / 91. BD*( 1) P 1 - F 3 2.37 24.91 0.224 16. LP ( 1) F 2 / 32. RY*( 2) P 1 0.83 1.73 0.034 16. LP ( 1) F 2 / 36. RY*( 6) P 1 1.27 1.56 0.040 16. LP ( 1) F 2 / 91. BD*( 1) P 1 - F 3 0.70 1.53 0.030 16. LP ( 1) F 2 / 92. BD*( 1) P 1 - F 4 1.30 1.34 0.039 16. LP ( 1) F 2 / 93. BD*( 1) P 1 - F 5 1.30 1.34 0.039 16. LP ( 1) F 2 / 94. BD*( 1) P 1 - F 6 0.70 1.53 0.030 17. LP ( 2) F 2 / 33. RY*( 3) P 1 4.19 1.09 0.060 17. LP ( 2) F 2 / 91. BD*( 1) P 1 - F 3 4.74 0.87 0.059 17. LP ( 2) F 2 / 94. BD*( 1) P 1 - F 6 4.74 0.87 0.059 18. LP ( 3) F 2 / 31. RY*( 1) P 1 5.23 1.07 0.068 18. LP ( 3) F 2 / 37. RY*( 7) P 1 0.69 0.91 0.023 18. LP ( 3) F 2 / 92. BD*( 1) P 1 - F 4 9.00 0.69 0.072 18. LP ( 3) F 2 / 93. BD*( 1) P 1 - F 5 9.00 0.69 0.072 19. LP ( 1) F 3 / 35. RY*( 5) P 1 2.59 1.41 0.054 19. LP ( 1) F 3 / 90. BD*( 1) P 1 - F 2 0.69 1.31 0.028 19. LP ( 1) F 3 / 92. BD*( 1) P 1 - F 4 0.69 1.31 0.028 19. LP ( 1) F 3 / 93. BD*( 1) P 1 - F 5 0.69 1.31 0.028 19. LP ( 1) F 3 / 94. BD*( 1) P 1 - F 6 7.58 1.49 0.098 20. LP ( 2) F 3 / 34. RY*( 4) P 1 4.53 1.05 0.062 20. LP ( 2) F 3 / 92. BD*( 1) P 1 - F 4 5.46 0.65 0.055 20. LP ( 2) F 3 / 93. BD*( 1) P 1 - F 5 5.46 0.65 0.055 21. LP ( 3) F 3 / 33. RY*( 3) P 1 4.53 1.05 0.062 21. LP ( 3) F 3 / 90. BD*( 1) P 1 - F 2 7.29 0.65 0.063 21. LP ( 3) F 3 / 92. BD*( 1) P 1 - F 4 1.82 0.65 0.032 21. LP ( 3) F 3 / 93. BD*( 1) P 1 - F 5 1.82 0.65 0.032 22. LP ( 1) F 4 / 31. RY*( 1) P 1 0.62 1.73 0.029 22. LP ( 1) F 4 / 37. RY*( 7) P 1 0.95 1.56 0.035 22. LP ( 1) F 4 / 90. BD*( 1) P 1 - F 2 1.30 1.34 0.039 22. LP ( 1) F 4 / 91. BD*( 1) P 1 - F 3 0.70 1.53 0.030 22. LP ( 1) F 4 / 93. BD*( 1) P 1 - F 5 1.30 1.34 0.039 22. LP ( 1) F 4 / 94. BD*( 1) P 1 - F 6 0.70 1.53 0.030 23. LP ( 2) F 4 / 33. RY*( 3) P 1 1.05 1.09 0.030 23. LP ( 2) F 4 / 34. RY*( 4) P 1 3.14 1.09 0.052 23. LP ( 2) F 4 / 91. BD*( 1) P 1 - F 3 4.74 0.87 0.059 23. LP ( 2) F 4 / 94. BD*( 1) P 1 - F 6 4.74 0.87 0.059 24. LP ( 3) F 4 / 31. RY*( 1) P 1 1.31 1.07 0.034 24. LP ( 3) F 4 / 32. RY*( 2) P 1 3.92 1.07 0.059 24. LP ( 3) F 4 / 36. RY*( 6) P 1 0.52 0.91 0.020 24. LP ( 3) F 4 / 90. BD*( 1) P 1 - F 2 9.00 0.69 0.072 24. LP ( 3) F 4 / 93. BD*( 1) P 1 - F 5 9.00 0.69 0.072 25. LP ( 1) F 5 / 31. RY*( 1) P 1 0.62 1.73 0.029 25. LP ( 1) F 5 / 37. RY*( 7) P 1 0.95 1.56 0.035 25. LP ( 1) F 5 / 90. BD*( 1) P 1 - F 2 1.30 1.34 0.039 25. LP ( 1) F 5 / 91. BD*( 1) P 1 - F 3 0.70 1.53 0.030 25. LP ( 1) F 5 / 92. BD*( 1) P 1 - F 4 1.30 1.34 0.039 25. LP ( 1) F 5 / 94. BD*( 1) P 1 - F 6 0.70 1.53 0.030 26. LP ( 2) F 5 / 33. RY*( 3) P 1 1.05 1.09 0.030 26. LP ( 2) F 5 / 34. RY*( 4) P 1 3.14 1.09 0.052 26. LP ( 2) F 5 / 91. BD*( 1) P 1 - F 3 4.74 0.87 0.059 26. LP ( 2) F 5 / 94. BD*( 1) P 1 - F 6 4.74 0.87 0.059 27. LP ( 3) F 5 / 31. RY*( 1) P 1 1.31 1.07 0.034 27. LP ( 3) F 5 / 32. RY*( 2) P 1 3.92 1.07 0.059 27. LP ( 3) F 5 / 36. RY*( 6) P 1 0.52 0.91 0.020 27. LP ( 3) F 5 / 90. BD*( 1) P 1 - F 2 9.00 0.69 0.072 27. LP ( 3) F 5 / 92. BD*( 1) P 1 - F 4 9.00 0.69 0.072 28. LP ( 1) F 6 / 35. RY*( 5) P 1 2.59 1.41 0.054 28. LP ( 1) F 6 / 90. BD*( 1) P 1 - F 2 0.69 1.31 0.028 28. LP ( 1) F 6 / 91. BD*( 1) P 1 - F 3 7.58 1.49 0.098 28. LP ( 1) F 6 / 92. BD*( 1) P 1 - F 4 0.69 1.31 0.028 28. LP ( 1) F 6 / 93. BD*( 1) P 1 - F 5 0.69 1.31 0.028 29. LP ( 2) F 6 / 34. RY*( 4) P 1 4.53 1.05 0.062 29. LP ( 2) F 6 / 92. BD*( 1) P 1 - F 4 5.46 0.65 0.055 29. LP ( 2) F 6 / 93. BD*( 1) P 1 - F 5 5.46 0.65 0.055 30. LP ( 3) F 6 / 33. RY*( 3) P 1 4.53 1.05 0.062 30. LP ( 3) F 6 / 90. BD*( 1) P 1 - F 2 7.29 0.65 0.063 30. LP ( 3) F 6 / 92. BD*( 1) P 1 - F 4 1.82 0.65 0.032 30. LP ( 3) F 6 / 93. BD*( 1) P 1 - F 5 1.82 0.65 0.032 90. BD*( 1) P 1 - F 2 / 32. RY*( 2) P 1 15.66 0.39 0.220 90. BD*( 1) P 1 - F 2 / 36. RY*( 6) P 1 1.96 0.22 0.065 90. BD*( 1) P 1 - F 2 / 40. RY*( 1) F 2 0.58 1.59 0.096 90. BD*( 1) P 1 - F 2 / 91. BD*( 1) P 1 - F 3 27.96 0.18 0.171 90. BD*( 1) P 1 - F 2 / 94. BD*( 1) P 1 - F 6 27.96 0.18 0.171 91. BD*( 1) P 1 - F 3 / 53. RY*( 4) F 3 0.79 1.06 0.105 92. BD*( 1) P 1 - F 4 / 31. RY*( 1) P 1 11.74 0.39 0.191 92. BD*( 1) P 1 - F 4 / 32. RY*( 2) P 1 3.91 0.39 0.110 92. BD*( 1) P 1 - F 4 / 37. RY*( 7) P 1 1.47 0.22 0.056 92. BD*( 1) P 1 - F 4 / 60. RY*( 1) F 4 0.58 1.59 0.096 92. BD*( 1) P 1 - F 4 / 91. BD*( 1) P 1 - F 3 27.96 0.18 0.171 92. BD*( 1) P 1 - F 4 / 94. BD*( 1) P 1 - F 6 27.96 0.18 0.171 93. BD*( 1) P 1 - F 5 / 31. RY*( 1) P 1 11.74 0.39 0.191 93. BD*( 1) P 1 - F 5 / 32. RY*( 2) P 1 3.91 0.39 0.110 93. BD*( 1) P 1 - F 5 / 37. RY*( 7) P 1 1.47 0.22 0.056 93. BD*( 1) P 1 - F 5 / 70. RY*( 1) F 5 0.58 1.59 0.096 93. BD*( 1) P 1 - F 5 / 91. BD*( 1) P 1 - F 3 27.96 0.18 0.171 93. BD*( 1) P 1 - F 5 / 94. BD*( 1) P 1 - F 6 27.96 0.18 0.171 94. BD*( 1) P 1 - F 6 / 83. RY*( 4) F 6 0.79 1.06 0.105 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5P) 1. BD ( 1) P 1 - F 2 1.95238 -0.93528 91(g),94(g) 2. BD ( 1) P 1 - F 3 1.92492 -0.85440 90(g),92(g),93(g),94(g) 91(g) 3. BD ( 1) P 1 - F 4 1.95238 -0.93528 91(g),94(g) 4. BD ( 1) P 1 - F 5 1.95238 -0.93528 91(g),94(g) 5. BD ( 1) P 1 - F 6 1.92492 -0.85440 90(g),92(g),93(g),91(g) 94(g) 6. CR ( 1) P 1 2.00000 -72.42680 7. CR ( 2) P 1 1.99995 -11.72310 91(g),94(g),90(g),92(g) 93(g) 8. CR ( 3) P 1 1.99999 -4.98015 9. CR ( 4) P 1 1.99999 -4.98015 10. CR ( 5) P 1 1.99999 -4.97664 11. CR ( 1) F 2 1.99996 -24.55866 32(v) 12. CR ( 1) F 3 1.99997 -24.51853 94(v),35(v) 13. CR ( 1) F 4 1.99996 -24.55866 31(v) 14. CR ( 1) F 5 1.99996 -24.55866 31(v) 15. CR ( 1) F 6 1.99997 -24.51853 91(v),35(v) 16. LP ( 1) F 2 1.99130 -1.13073 92(v),93(v),36(v),32(v) 91(v),94(v) 17. LP ( 2) F 2 1.96749 -0.47467 91(v),94(v),33(v) 18. LP ( 3) F 2 1.91791 -0.47618 92(v),93(v),31(v),37(v) 19. LP ( 1) F 3 1.99087 -1.09734 94(v),35(v),90(v),92(v) 93(v) 20. LP ( 2) F 3 1.95468 -0.44005 92(v),93(v),34(v) 21. LP ( 3) F 3 1.95468 -0.44005 90(v),33(v),92(v),93(v) 22. LP ( 1) F 4 1.99130 -1.13073 90(v),93(v),37(v),91(v) 94(v),31(v) 23. LP ( 2) F 4 1.96749 -0.47467 91(v),94(v),34(v),33(v) 24. LP ( 3) F 4 1.91791 -0.47618 90(v),93(v),32(v),31(v) 36(v) 25. LP ( 1) F 5 1.99130 -1.13073 90(v),92(v),37(v),91(v) 94(v),31(v) 26. LP ( 2) F 5 1.96749 -0.47467 91(v),94(v),34(v),33(v) 27. LP ( 3) F 5 1.91791 -0.47618 90(v),92(v),32(v),31(v) 36(v) 28. LP ( 1) F 6 1.99087 -1.09734 91(v),35(v),90(v),92(v) 93(v) 29. LP ( 2) F 6 1.95468 -0.44005 92(v),93(v),34(v) 30. LP ( 3) F 6 1.95468 -0.44005 90(v),33(v),92(v),93(v) 31. RY*( 1) P 1 0.03971 0.59701 32. RY*( 2) P 1 0.03971 0.59701 33. RY*( 3) P 1 0.02121 0.61217 34. RY*( 4) P 1 0.02121 0.61217 35. RY*( 5) P 1 0.01063 0.31462 36. RY*( 6) P 1 0.00323 0.43065 37. RY*( 7) P 1 0.00323 0.43065 38. RY*( 8) P 1 0.00091 1.72482 39. RY*( 9) P 1 0.00000 1.90187 40. RY*( 1) F 2 0.00057 1.80255 41. RY*( 2) F 2 0.00023 1.38394 42. RY*( 3) F 2 0.00019 2.29150 43. RY*( 4) F 2 0.00009 1.78003 44. RY*( 5) F 2 0.00007 1.65028 45. RY*( 6) F 2 0.00003 1.77152 46. RY*( 7) F 2 0.00001 1.84148 47. RY*( 8) F 2 0.00002 3.71158 48. RY*( 9) F 2 0.00001 2.16118 49. RY*( 10) F 2 0.00000 1.46594 50. RY*( 1) F 3 0.00038 2.74665 51. RY*( 2) F 3 0.00020 1.47413 52. RY*( 3) F 3 0.00020 1.47413 53. RY*( 4) F 3 0.00013 1.45922 54. RY*( 5) F 3 0.00001 2.56929 55. RY*( 6) F 3 0.00001 1.67007 56. RY*( 7) F 3 0.00002 1.90423 57. RY*( 8) F 3 0.00002 1.90422 58. RY*( 9) F 3 0.00001 1.67007 59. RY*( 10) F 3 0.00001 3.13357 60. RY*( 1) F 4 0.00057 1.80255 61. RY*( 2) F 4 0.00023 1.38394 62. RY*( 3) F 4 0.00019 2.29150 63. RY*( 4) F 4 0.00009 1.78003 64. RY*( 5) F 4 0.00007 1.65028 65. RY*( 6) F 4 0.00003 1.77152 66. RY*( 7) F 4 0.00001 1.84148 67. RY*( 8) F 4 0.00002 3.79016 68. RY*( 9) F 4 0.00000 1.79190 69. RY*( 10) F 4 0.00000 1.75664 70. RY*( 1) F 5 0.00057 1.80255 71. RY*( 2) F 5 0.00023 1.38394 72. RY*( 3) F 5 0.00019 2.29150 73. RY*( 4) F 5 0.00009 1.78003 74. RY*( 5) F 5 0.00007 1.65028 75. RY*( 6) F 5 0.00003 1.77152 76. RY*( 7) F 5 0.00001 1.84148 77. RY*( 8) F 5 0.00002 3.79016 78. RY*( 9) F 5 0.00000 1.79190 79. RY*( 10) F 5 0.00000 1.75664 80. RY*( 1) F 6 0.00038 2.74665 81. RY*( 2) F 6 0.00020 1.47413 82. RY*( 3) F 6 0.00020 1.47413 83. RY*( 4) F 6 0.00013 1.45922 84. RY*( 5) F 6 0.00001 2.56929 85. RY*( 6) F 6 0.00001 1.67007 86. RY*( 7) F 6 0.00002 1.90423 87. RY*( 8) F 6 0.00002 1.90422 88. RY*( 9) F 6 0.00001 1.67007 89. RY*( 10) F 6 0.00001 3.13357 90. BD*( 1) P 1 - F 2 0.15872 0.21088 93(g),92(g),91(g),94(g) 32(g),36(g),40(g) 91. BD*( 1) P 1 - F 3 0.12055 0.39488 94(g),90(g),92(g),93(g) 35(g),53(g) 92. BD*( 1) P 1 - F 4 0.15872 0.21088 93(g),90(g),91(g),94(g) 31(g),32(g),37(g),60(g) 93. BD*( 1) P 1 - F 5 0.15872 0.21088 92(g),90(g),91(g),94(g) 31(g),32(g),37(g),70(g) 94. BD*( 1) P 1 - F 6 0.12055 0.39488 91(g),90(g),92(g),93(g) 35(g),83(g) ------------------------------- Total Lewis 59.13724 ( 98.5621%) Valence non-Lewis 0.71726 ( 1.1954%) Rydberg non-Lewis 0.14550 ( 0.2425%) ------------------------------- Total unit 1 60.00000 (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 --- -1.7572 -0.0071 -0.0035 0.0522 3.1918 3.2768 Low frequencies --- 172.4133 172.4133 477.9525 Diagonal vibrational polarizability: 10.4562947 10.4564856 14.1687691 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' E" Frequencies -- 172.4133 172.4133 477.9525 Red. masses -- 19.0270 19.0270 18.9984 Frc consts -- 0.3332 0.3332 2.5570 IR Inten -- 0.0350 0.0350 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.05 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.09 0.00 0.67 0.00 0.00 0.00 0.00 0.62 3 9 0.00 -0.39 0.00 -0.39 0.00 0.00 0.00 0.46 0.00 4 9 0.33 0.48 0.00 0.10 0.33 0.00 0.00 0.00 -0.31 5 9 -0.33 0.48 0.00 0.10 -0.33 0.00 0.00 0.00 -0.31 6 9 0.00 -0.39 0.00 -0.39 0.00 0.00 0.00 -0.46 0.00 4 5 6 E" E' E' Frequencies -- 477.9529 503.0498 503.0503 Red. masses -- 18.9984 20.6723 20.6723 Frc consts -- 2.5570 3.0822 3.0822 IR Inten -- 0.0000 37.8762 37.8757 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.37 0.00 0.37 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.47 0.00 -0.26 0.00 0.00 3 9 0.46 0.00 0.00 0.00 -0.46 0.00 -0.46 0.00 0.00 4 9 0.00 0.00 0.54 -0.32 -0.08 0.00 0.29 -0.32 0.00 5 9 0.00 0.00 -0.54 0.32 -0.08 0.00 0.29 0.32 0.00 6 9 -0.46 0.00 0.00 0.00 -0.46 0.00 -0.46 0.00 0.00 7 8 9 A2" A1' A1' Frequencies -- 543.9505 668.3892 783.5342 Red. masses -- 20.3755 18.9984 18.9984 Frc consts -- 3.5520 5.0006 6.8720 IR Inten -- 47.3293 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.44 0.00 -0.34 0.00 0.00 0.47 0.00 3 9 0.00 0.00 -0.39 0.00 0.00 0.58 0.00 0.00 0.41 4 9 0.00 0.00 0.44 -0.29 0.17 0.00 0.41 -0.23 0.00 5 9 0.00 0.00 0.44 0.29 0.17 0.00 -0.41 -0.23 0.00 6 9 0.00 0.00 -0.39 0.00 0.00 -0.58 0.00 0.00 -0.41 10 11 12 A2" E' E' Frequencies -- 995.3766 1020.7562 1020.7569 Red. masses -- 24.4818 24.0209 24.0209 Frc consts -- 14.2912 14.7463 14.7463 IR Inten -- 363.1592 247.6756 247.6713 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.68 0.00 0.65 0.00 0.65 0.00 0.00 2 9 0.00 0.00 -0.02 0.00 -0.62 0.00 -0.05 0.00 0.00 3 9 0.00 0.00 -0.52 0.00 -0.02 0.00 -0.02 0.00 0.00 4 9 0.00 0.00 -0.02 0.25 -0.19 0.00 -0.48 0.25 0.00 5 9 0.00 0.00 -0.02 -0.25 -0.19 0.00 -0.48 -0.25 0.00 6 9 0.00 0.00 -0.52 0.00 -0.02 0.00 -0.02 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 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: 125.96578 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 501.23764 596.70220 596.70220 X 0.00000 -0.52573 0.85065 Y 0.00000 0.85065 0.52573 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17280 0.14515 0.14515 Rotational constants (GHZ): 3.60057 3.02453 3.02453 Zero-point vibrational energy 43900.5 (Joules/Mol) 10.49248 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 248.06 248.06 687.67 687.67 723.78 (Kelvin) 723.78 782.62 961.66 1127.33 1432.12 1468.64 1468.64 Zero-point correction= 0.016721 (Hartree/Particle) Thermal correction to Energy= 0.022198 Thermal correction to Enthalpy= 0.023142 Thermal correction to Gibbs Free Energy= -0.011290 Sum of electronic and zero-point Energies= -840.659625 Sum of electronic and thermal Energies= -840.654148 Sum of electronic and thermal Enthalpies= -840.653204 Sum of electronic and thermal Free Energies= -840.687636 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.929 18.613 72.468 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.406 Rotational 0.889 2.981 23.121 Vibrational 12.152 12.652 8.941 Vibration 1 0.626 1.876 2.409 Vibration 2 0.626 1.876 2.409 Vibration 3 0.834 1.299 0.716 Vibration 4 0.834 1.299 0.716 Vibration 5 0.858 1.243 0.651 Vibration 6 0.858 1.243 0.651 Vibration 7 0.899 1.153 0.557 Q Log10(Q) Ln(Q) Total Bot 0.155961D+06 5.193017 11.957363 Total V=0 0.765699D+13 12.884058 29.666640 Vib (Bot) 0.111355D-06 -6.953290 -16.010541 Vib (Bot) 1 0.116793D+01 0.067415 0.155230 Vib (Bot) 2 0.116793D+01 0.067415 0.155230 Vib (Bot) 3 0.350536D+00 -0.455267 -1.048291 Vib (Bot) 4 0.350536D+00 -0.455267 -1.048292 Vib (Bot) 5 0.325827D+00 -0.487012 -1.121387 Vib (Bot) 6 0.325827D+00 -0.487013 -1.121389 Vib (Bot) 7 0.290177D+00 -0.537337 -1.237263 Vib (V=0) 0.546703D+01 0.737751 1.698735 Vib (V=0) 1 0.177045D+01 0.248085 0.571236 Vib (V=0) 2 0.177045D+01 0.248084 0.571236 Vib (V=0) 3 0.111064D+01 0.045572 0.104932 Vib (V=0) 4 0.111064D+01 0.045571 0.104932 Vib (V=0) 5 0.109679D+01 0.040125 0.092392 Vib (V=0) 6 0.109679D+01 0.040125 0.092391 Vib (V=0) 7 0.107810D+01 0.032660 0.075203 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.555690D+08 7.744833 17.833136 Rotational 0.252043D+05 4.401474 10.134768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 9 0.000023007 -0.000013283 0.000000000 3 9 0.000000000 0.000000000 -0.000020935 4 9 -0.000023007 -0.000013283 0.000000000 5 9 0.000000000 0.000026567 0.000000000 6 9 0.000000000 0.000000000 0.000020935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026567 RMS 0.000012897 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026567 RMS 0.000011409 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 --- 0.03214 0.03306 0.09424 0.13976 0.18097 Eigenvalues --- 0.29029 0.32119 0.35351 0.38170 0.42337 Eigenvalues --- 0.42338 0.44139 Angle between quadratic step and forces= 1.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.86D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96553 -0.00003 0.00000 -0.00006 -0.00006 2.96547 R2 3.01798 -0.00002 0.00000 -0.00005 -0.00005 3.01794 R3 2.96553 -0.00003 0.00000 -0.00006 -0.00006 2.96547 R4 2.96553 -0.00003 0.00000 -0.00006 -0.00006 2.96547 R5 3.01798 -0.00002 0.00000 -0.00005 -0.00005 3.01794 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000061 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-3.394449D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5693 -DE/DX = 0.0 ! ! R2 R(1,3) 1.597 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5693 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5693 -DE/DX = 0.0 ! ! R5 R(1,6) 1.597 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 120.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A10 L(3,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 180.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 120.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -120.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.200601D+02 0.297261D+01 0.330747D+01 aniso 0.648164D+00 0.960480D-01 0.106868D+00 xx 0.198442D+02 0.294060D+01 0.327186D+01 yx -0.130408D-03 -0.193245D-04 -0.215014D-04 yy 0.198440D+02 0.294058D+01 0.327183D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.204922D+02 0.303664D+01 0.337871D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-SKCH-134-011|Freq|RB3LYP|6-31G(d,p)|F5P1|CB3218|09-Apr-2020|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Fr eq||CB_PF5 optimisation||0,1|P,0.,0.,0.|F,-1.3590468391,0.7846460584,0 .|F,0.,0.,1.5970479593|F,1.3590468391,0.7846460584,0.|F,0.,-1.56929211 68,0.|F,0.,0.,-1.5970479593||Version=EM64W-G16RevC.01|State=1-A1'|HF=- 840.6763463|RMSD=8.513e-010|RMSF=1.290e-005|ZeroPoint=0.0167208|Therma l=0.0221978|ETot=-840.6541484|HTot=-840.6532043|GTot=-840.6876362|Dipo le=0.,0.,0.|DipoleDeriv=2.5670102,-0.0000111,0.,-0.0000111,2.5669973,0 .,0.,0.,3.0980732,-0.6995714,0.2079413,0.,0.2079413,-0.4594615,0.,0.,0 .,-0.4592974,-0.4142145,-0.0000017,-0.0000126,-0.0000017,-0.4142165,0. 0000073,0.0000247,-0.0000143,-0.8601032,-0.6995815,-0.2079354,0.,-0.20 79424,-0.4594631,0.,0.,0.,-0.4592911,-0.3394124,0.0000014,0.,0.0000083 ,-0.8196322,0.,0.,0.,-0.4592911,-0.4142145,-0.0000017,0.0000126,-0.000 0017,-0.4142165,-0.0000073,-0.0000247,0.0000143,-0.8601032|Polar=19.84 41553,-0.0001304,19.8440048,0.,0.,20.4922438|Quadrupole=0.8229498,0.82 29498,-1.6458997,0.,0.,0.|PG=D03H [O(P1),C3(F1.F1),3C2(F1)]|NImag=0||0 .72274676,0.00000056,0.72274741,0.,0.,0.73339896,-0.26979561,0.1202678 3,0.,0.30428865,0.12026783,-0.13092229,0.,-0.16242631,0.11673490,0.,0. ,-0.06132177,0.,0.,0.10250315,-0.06083286,-0.00000023,-0.00000072,-0.0 1628007,0.01830023,-0.04052942,0.07348258,-0.00000023,-0.06083313,0.00 000042,0.01830023,0.00485122,0.02339967,0.00000025,0.07348287,0.000004 03,-0.00000232,-0.27471695,-0.02010172,0.01160573,-0.02783562,0.000000 13,-0.00000007,0.36001641,-0.26979718,-0.12026800,0.,-0.00578002,-0.00 547684,0.,-0.01628009,-0.01830025,0.02009991,0.30428865,-0.12026831,-0 .13092284,0.,0.00547684,0.00705605,0.,-0.01830022,0.00485121,0.0116047 6,0.16242631,0.11673490,0.,0.,-0.06132171,0.,0.,0.00724493,0.04052948, 0.02339966,-0.02783572,0.,0.,0.10250315,-0.06148615,0.00000012,0.,0.00 384703,0.01103502,0.,0.01541685,0.00000002,-0.00000007,0.00384703,-0.0 1103502,0.,0.02295802,0.00000044,-0.33923388,0.,0.00008134,-0.00257100 ,0.,-0.00000001,-0.02684573,-0.02320941,-0.00008134,-0.00257100,0.,0., 0.39806552,0.,0.,-0.06132171,0.,0.,0.00724493,0.00000004,-0.04679939,- 0.02783572,0.,0.,0.00724493,0.,0.,0.10250315,-0.06083286,-0.00000023,0 .00000072,-0.01628007,0.01830023,0.04052942,0.00449364,-0.00000003,-0. 00000040,-0.01628009,-0.01830022,-0.04052948,0.01541685,-0.00000001,-0 .00000004,0.07348258,-0.00000023,-0.06083313,-0.00000042,0.01830023,0. 00485122,-0.02339967,-0.00000003,0.00449361,0.00000023,-0.01830025,0.0 0485121,-0.02339966,0.00000002,-0.02684574,0.04679939,0.00000025,0.073 48287,-0.00000403,0.00000232,-0.27471695,0.02010171,-0.01160573,-0.027 83562,0.00000040,-0.00000023,-0.00179219,-0.02009990,-0.01160476,-0.02 783572,0.00000007,0.02320940,-0.02783572,-0.00000013,0.00000007,0.3600 1641||0.,0.,0.,-0.00002301,0.00001328,0.,0.,0.,0.00002094,0.00002301,0 .00001328,0.,0.,-0.00002657,0.,0.,0.,-0.00002094|||@ The archive entry for this job was punched. SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 09 14:30:14 2020.