Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Mar-2019 ****************************************** %chk=C:\Users\cd1618\OneDrive - Imperial College London\cd1618PF5output.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0.1548 -0.2322 0. F 0.1548 -0.2322 1.63 F 1.7848 -0.2322 0. F -0.6602 -1.64382 0. F -0.6602 1.17942 0. F 0.1548 -0.2322 -1.63 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.63 estimate D2E/DX2 ! ! R2 R(1,3) 1.63 estimate D2E/DX2 ! ! R3 R(1,4) 1.63 estimate D2E/DX2 ! ! R4 R(1,5) 1.63 estimate D2E/DX2 ! ! R5 R(1,6) 1.63 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 120.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 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(2,1,6,3,-1) 180.0 estimate D2E/DX2 ! ! A11 L(2,1,6,3,-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) -90.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,6,4) 120.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -120.0 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 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 0.154799 -0.232198 0.000000 2 9 0 0.154799 -0.232198 1.630000 3 9 0 1.784799 -0.232198 0.000000 4 9 0 -0.660201 -1.643820 0.000000 5 9 0 -0.660201 1.179423 0.000000 6 9 0 0.154799 -0.232198 -1.630000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.630000 0.000000 3 F 1.630000 2.305168 0.000000 4 F 1.630000 2.305168 2.823243 0.000000 5 F 1.630000 2.305168 2.823243 2.823243 0.000000 6 F 1.630000 3.260000 2.305168 2.305168 2.305168 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 0.000000 1.630000 3 9 0 0.000000 1.630000 0.000000 4 9 0 1.411621 -0.815000 0.000000 5 9 0 -1.411621 -0.815000 0.000000 6 9 0 0.000000 0.000000 -1.630000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3373644 2.8605981 2.8605981 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 389.3997599393 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= 5.43D-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') (A2") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (E') (E') (A2") (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (E') (E') (A1") (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (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=12585314. 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) = -840.667083596 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0065 ********************************************************************** 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") (A1') (E') (E') (A2") (E') (E') (A2') (A1') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (E') (E') (A2") (A1") (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (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 -- -77.41013 -24.76743 -24.76743 -24.76742 -24.73474 Alpha occ. eigenvalues -- -24.73474 -6.83472 -5.00051 -5.00051 -4.99794 Alpha occ. eigenvalues -- -1.30212 -1.24799 -1.24799 -1.22692 -1.19974 Alpha occ. eigenvalues -- -0.71385 -0.59566 -0.59566 -0.58768 -0.51579 Alpha occ. eigenvalues -- -0.51579 -0.49895 -0.49895 -0.48828 -0.46608 Alpha occ. eigenvalues -- -0.45326 -0.43916 -0.43916 -0.41873 -0.41873 Alpha virt. eigenvalues -- -0.05045 0.04505 0.04505 0.16354 0.21185 Alpha virt. eigenvalues -- 0.27577 0.27577 0.30796 0.51902 0.51902 Alpha virt. eigenvalues -- 0.71642 0.71642 0.88153 1.07734 1.07734 Alpha virt. eigenvalues -- 1.08602 1.10153 1.10153 1.14544 1.15307 Alpha virt. eigenvalues -- 1.15307 1.15871 1.16059 1.32954 1.32954 Alpha virt. eigenvalues -- 1.37397 1.37397 1.41841 1.46248 1.55792 Alpha virt. eigenvalues -- 1.55792 1.70255 1.71890 1.71890 1.74646 Alpha virt. eigenvalues -- 1.74646 1.76608 1.77221 1.79818 1.79968 Alpha virt. eigenvalues -- 1.79968 1.81476 1.81476 1.93670 1.94537 Alpha virt. eigenvalues -- 1.94537 1.95331 1.97942 1.97942 2.09384 Alpha virt. eigenvalues -- 2.09384 2.11447 2.11447 2.43099 2.56081 Alpha virt. eigenvalues -- 2.76326 2.76326 2.88541 3.65718 3.86406 Alpha virt. eigenvalues -- 4.02218 4.02218 4.56246 4.60978 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A2")--O Eigenvalues -- -77.41013 -24.76743 -24.76743 -24.76742 -24.73474 1 1 P 1S 0.99627 0.00000 0.00000 0.00001 0.00000 2 2S 0.01421 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.00019 0.00000 0.00000 4 2PY 0.00000 -0.00019 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 6 3S -0.02672 0.00000 0.00000 -0.00009 0.00000 7 3PX 0.00000 0.00000 0.00081 0.00000 0.00000 8 3PY 0.00000 0.00081 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 10 4S 0.00245 0.00000 0.00000 -0.00272 0.00000 11 4PX 0.00000 0.00000 -0.00102 0.00000 0.00000 12 4PY 0.00000 -0.00102 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00175 14 5XX 0.00949 -0.00053 0.00000 0.00053 0.00000 15 5YY 0.00949 0.00053 0.00000 0.00053 0.00000 16 5ZZ 0.00946 0.00000 0.00000 0.00009 0.00000 17 5XY 0.00000 0.00000 -0.00061 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 0.00000 0.00000 0.00000 -0.00001 0.70204 21 2S -0.00002 0.00000 0.00000 -0.00027 0.01322 22 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 23 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 24 2PZ 0.00007 0.00000 0.00000 -0.00002 -0.00044 25 3S 0.00045 0.00000 0.00000 0.00124 0.01287 26 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 27 3PY 0.00000 -0.00007 0.00000 0.00000 0.00000 28 3PZ -0.00027 0.00000 0.00000 -0.00004 0.00003 29 4XX 0.00005 0.00007 0.00000 -0.00025 -0.00617 30 4YY 0.00005 -0.00007 0.00000 -0.00025 -0.00617 31 4ZZ -0.00024 0.00000 0.00000 -0.00028 -0.00629 32 4XY 0.00000 0.00000 0.00008 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00014 0.00000 0.00000 34 4YZ 0.00000 0.00014 0.00000 0.00000 0.00000 35 3 F 1S -0.00002 0.81075 0.00000 0.57323 0.00000 36 2S -0.00013 0.01587 0.00000 0.01087 0.00000 37 2PX 0.00000 0.00000 -0.00006 0.00000 0.00000 38 2PY 0.00009 -0.00056 0.00000 -0.00036 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 40 3S 0.00080 0.01281 0.00000 0.01022 0.00000 41 3PX 0.00000 0.00000 0.00023 0.00000 0.00000 42 3PY -0.00033 0.00042 0.00000 -0.00007 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 44 4XX -0.00004 -0.00665 0.00000 -0.00494 0.00000 45 4YY -0.00034 -0.00702 0.00000 -0.00506 0.00000 46 4ZZ -0.00007 -0.00667 0.00000 -0.00493 0.00000 47 4XY 0.00000 0.00000 -0.00007 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 50 4 F 1S -0.00002 -0.40538 0.70213 0.57323 0.00000 51 2S -0.00013 -0.00793 0.01374 0.01087 0.00000 52 2PX 0.00008 0.00022 -0.00043 -0.00031 0.00000 53 2PY -0.00005 -0.00018 0.00022 0.00018 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 55 3S 0.00080 -0.00641 0.01109 0.01022 0.00000 56 3PX -0.00028 -0.00008 0.00037 -0.00006 0.00000 57 3PY 0.00016 0.00028 -0.00008 0.00004 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 59 4XX -0.00027 0.00342 -0.00603 -0.00503 0.00000 60 4YY -0.00012 0.00342 -0.00582 -0.00497 0.00000 61 4ZZ -0.00007 0.00334 -0.00578 -0.00493 0.00000 62 4XY 0.00015 -0.00012 0.00014 0.00006 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 65 5 F 1S -0.00002 -0.40538 -0.70213 0.57323 0.00000 66 2S -0.00013 -0.00793 -0.01374 0.01087 0.00000 67 2PX -0.00008 -0.00022 -0.00043 0.00031 0.00000 68 2PY -0.00005 -0.00018 -0.00022 0.00018 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 70 3S 0.00080 -0.00641 -0.01109 0.01022 0.00000 71 3PX 0.00028 0.00008 0.00037 0.00006 0.00000 72 3PY 0.00016 0.00028 0.00008 0.00004 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 74 4XX -0.00027 0.00342 0.00603 -0.00503 0.00000 75 4YY -0.00012 0.00342 0.00582 -0.00497 0.00000 76 4ZZ -0.00007 0.00334 0.00578 -0.00493 0.00000 77 4XY -0.00015 0.00012 0.00014 -0.00006 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 80 6 F 1S 0.00000 0.00000 0.00000 -0.00001 -0.70204 81 2S -0.00002 0.00000 0.00000 -0.00027 -0.01322 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 -0.00007 0.00000 0.00000 0.00002 -0.00044 85 3S 0.00045 0.00000 0.00000 0.00124 -0.01287 86 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 87 3PY 0.00000 -0.00007 0.00000 0.00000 0.00000 88 3PZ 0.00027 0.00000 0.00000 0.00004 0.00003 89 4XX 0.00005 0.00007 0.00000 -0.00025 0.00617 90 4YY 0.00005 -0.00007 0.00000 -0.00025 0.00617 91 4ZZ -0.00024 0.00000 0.00000 -0.00028 0.00629 92 4XY 0.00000 0.00000 0.00008 0.00000 0.00000 93 4XZ 0.00000 0.00000 -0.00014 0.00000 0.00000 94 4YZ 0.00000 -0.00014 0.00000 0.00000 0.00000 6 7 8 9 10 (A1')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- -24.73474 -6.83472 -5.00051 -5.00051 -4.99794 1 1 P 1S 0.00001 -0.27446 0.00000 0.00000 0.00000 2 2S -0.00003 1.02444 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99257 0.00000 4 2PY 0.00000 0.00000 0.99257 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99250 6 3S -0.00058 0.06565 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.02697 0.00000 8 3PY 0.00000 0.00000 0.02697 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02740 10 4S -0.00113 -0.00805 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00426 0.00000 12 4PY 0.00000 0.00000 -0.00426 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00252 14 5XX 0.00017 -0.01525 -0.00148 0.00000 0.00000 15 5YY 0.00017 -0.01525 0.00148 0.00000 0.00000 16 5ZZ 0.00150 -0.01465 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.00170 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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0.00000 0.30095 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.20932 0.00000 89 4XX 0.00429 0.00000 0.00000 0.00000 0.00440 90 4YY 0.00429 0.00000 0.00000 0.00000 0.00440 91 4ZZ 0.01125 0.00000 0.00000 0.00000 0.01194 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 0.42447 87 3PY 0.00000 0.42447 88 3PZ 0.00000 0.00000 0.25966 89 4XX 0.00000 0.00000 0.00000 0.00073 90 4YY 0.00000 0.00000 0.00000 0.00021 0.00073 91 4ZZ 0.00000 0.00000 0.00000 0.00021 0.00021 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 0.00447 92 4XY 0.00000 0.00006 93 4XZ 0.00000 0.00000 0.00171 94 4YZ 0.00000 0.00000 0.00000 0.00171 Gross orbital populations: 1 1 1 P 1S 1.99855 2 2S 1.98892 3 2PX 1.98923 4 2PY 1.98923 5 2PZ 1.98959 6 3S 1.09445 7 3PX 0.55162 8 3PY 0.55162 9 3PZ 0.57975 10 4S -0.01222 11 4PX 0.12403 12 4PY 0.12403 13 4PZ 0.07852 14 5XX 0.04162 15 5YY 0.04162 16 5ZZ 0.11641 17 5XY 0.09987 18 5XZ 0.07289 19 5YZ 0.07289 20 2 F 1S 1.99307 21 2S 0.96110 22 2PX 1.16883 23 2PY 1.16883 24 2PZ 0.96374 25 3S 0.92622 26 3PX 0.74903 27 3PY 0.74903 28 3PZ 0.56944 29 4XX 0.01209 30 4YY 0.01209 31 4ZZ 0.04316 32 4XY 0.00034 33 4XZ 0.00332 34 4YZ 0.00332 35 3 F 1S 1.99312 36 2S 0.96460 37 2PX 1.13779 38 2PY 0.95578 39 2PZ 1.19525 40 3S 0.93095 41 3PX 0.73381 42 3PY 0.56424 43 3PZ 0.73797 44 4XX 0.01224 45 4YY 0.04343 46 4ZZ 0.01005 47 4XY 0.00402 48 4XZ 0.00014 49 4YZ 0.00334 50 4 F 1S 1.99312 51 2S 0.96460 52 2PX 1.00128 53 2PY 1.09228 54 2PZ 1.19525 55 3S 0.93095 56 3PX 0.60663 57 3PY 0.69142 58 3PZ 0.73797 59 4XX 0.03517 60 4YY 0.01957 61 4ZZ 0.01005 62 4XY 0.00496 63 4XZ 0.00254 64 4YZ 0.00094 65 5 F 1S 1.99312 66 2S 0.96460 67 2PX 1.00128 68 2PY 1.09228 69 2PZ 1.19525 70 3S 0.93095 71 3PX 0.60663 72 3PY 0.69142 73 3PZ 0.73797 74 4XX 0.03517 75 4YY 0.01957 76 4ZZ 0.01005 77 4XY 0.00496 78 4XZ 0.00254 79 4YZ 0.00094 80 6 F 1S 1.99307 81 2S 0.96110 82 2PX 1.16883 83 2PY 1.16883 84 2PZ 0.96374 85 3S 0.92622 86 3PX 0.74903 87 3PY 0.74903 88 3PZ 0.56944 89 4XX 0.01209 90 4YY 0.01209 91 4ZZ 0.04316 92 4XY 0.00034 93 4XZ 0.00332 94 4YZ 0.00332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.043965 0.288110 0.290811 0.290811 0.290811 0.288110 2 F 0.288110 9.119533 -0.027920 -0.027920 -0.027920 -0.000264 3 F 0.290811 -0.027920 9.059633 -0.003945 -0.003945 -0.027920 4 F 0.290811 -0.027920 -0.003945 9.059633 -0.003945 -0.027920 5 F 0.290811 -0.027920 -0.003945 -0.003945 9.059633 -0.027920 6 F 0.288110 -0.000264 -0.027920 -0.027920 -0.027920 9.119533 Mulliken charges: 1 1 P 1.507381 2 F -0.323618 3 F -0.286715 4 F -0.286715 5 F -0.286715 6 F -0.323618 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.507381 2 F -0.323618 3 F -0.286715 4 F -0.286715 5 F -0.286715 6 F -0.323618 Electronic spatial extent (au): = 510.3054 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= -36.4254 YY= -36.4254 ZZ= -39.2540 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9429 YY= 0.9429 ZZ= -1.8857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.4724 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.4724 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.5767 YYYY= -138.5767 ZZZZ= -183.8412 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.1922 XXZZ= -52.1978 YYZZ= -52.1978 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.893997599393D+02 E-N=-2.777932805948D+03 KE= 8.352581355385D+02 Symmetry A1 KE= 5.496298655478D+02 Symmetry A2 KE= 1.272632036360D+01 Symmetry B1 KE= 1.363731248219D+02 Symmetry B2 KE= 1.365288248053D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -77.410127 106.048944 2 (E')--O -24.767432 37.082158 3 (E')--O -24.767432 37.082158 4 (A1')--O -24.767425 37.080185 5 (A2")--O -24.734737 37.078409 6 (A1')--O -24.734737 37.083397 7 (A1')--O -6.834716 15.722294 8 (E')--O -5.000514 14.731113 9 (E')--O -5.000514 14.731113 10 (A2")--O -4.997938 14.729271 11 (A1')--O -1.302125 3.352025 12 (E')--O -1.247994 3.808456 13 (E')--O -1.247994 3.808456 14 (A2")--O -1.226916 3.748078 15 (A1')--O -1.199736 4.048451 16 (A1')--O -0.713846 3.266349 17 (E')--O -0.595662 2.955671 18 (E')--O -0.595662 2.955671 19 (A2")--O -0.587682 2.995207 20 (E")--O -0.515786 2.836267 21 (E")--O -0.515786 2.836267 22 (E')--O -0.498951 3.004389 23 (E')--O -0.498951 3.004389 24 (A1')--O -0.488275 3.316138 25 (A2')--O -0.466077 3.289412 26 (A2")--O -0.453257 3.350287 27 (E')--O -0.439161 3.315363 28 (E')--O -0.439161 3.315363 29 (E")--O -0.418734 3.526894 30 (E")--O -0.418734 3.526894 31 (A1')--V -0.050452 4.361120 32 (E')--V 0.045053 3.077913 33 (E')--V 0.045053 3.077913 34 (A2")--V 0.163544 3.022958 35 (A1')--V 0.211851 1.735264 36 (E')--V 0.275773 2.007957 37 (E')--V 0.275773 2.007957 38 (A2")--V 0.307963 2.860686 39 (E")--V 0.519022 2.696890 40 (E")--V 0.519022 2.696890 41 (E')--V 0.716421 3.174270 42 (E')--V 0.716421 3.174270 43 (A1')--V 0.881533 2.904287 44 (E")--V 1.077344 4.090545 45 (E")--V 1.077344 4.090545 46 (A1')--V 1.086021 3.845537 47 (E')--V 1.101528 3.757042 48 (E')--V 1.101528 3.757042 49 (A2")--V 1.145440 4.133034 50 (E')--V 1.153069 4.188932 51 (E')--V 1.153069 4.188932 52 (A2')--V 1.158714 4.686265 53 (A1')--V 1.160590 4.036379 54 (E")--V 1.329537 4.422230 55 (E")--V 1.329537 4.422230 56 (E')--V 1.373973 4.310498 57 (E')--V 1.373973 4.310498 58 (A1')--V 1.418411 2.924256 59 (A2")--V 1.462475 4.141638 60 (E')--V 1.557917 3.285340 61 (E')--V 1.557917 3.285340 62 (A2')--V 1.702549 2.811143 63 (E")--V 1.718896 2.761917 64 (E")--V 1.718896 2.761917 65 (E')--V 1.746463 2.994432 66 (E')--V 1.746463 2.994432 67 (A2")--V 1.766083 3.300823 68 (A1")--V 1.772214 2.801178 69 (A1')--V 1.798180 3.643219 70 (E')--V 1.799678 2.887627 71 (E')--V 1.799678 2.887627 72 (E")--V 1.814760 2.862375 73 (E")--V 1.814760 2.862375 74 (A2")--V 1.936701 3.856212 75 (E')--V 1.945373 3.383277 76 (E')--V 1.945373 3.383277 77 (A1')--V 1.953308 3.288105 78 (E")--V 1.979424 3.395348 79 (E")--V 1.979424 3.395348 80 (E")--V 2.093839 3.367257 81 (E")--V 2.093839 3.367257 82 (E')--V 2.114466 3.712229 83 (E')--V 2.114466 3.712229 84 (A1')--V 2.430993 6.194883 85 (A2")--V 2.560812 5.695921 86 (E')--V 2.763257 5.514287 87 (E')--V 2.763257 5.514287 88 (A1')--V 2.885407 5.958854 89 (A1')--V 3.657183 9.481100 90 (A1')--V 3.864064 10.935014 91 (E')--V 4.022184 11.609199 92 (E')--V 4.022184 11.609199 93 (A2")--V 4.562463 12.991477 94 (A1')--V 4.609783 12.995191 Total kinetic energy from orbitals= 8.352581355385D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 27004 in NPA, 35681 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -71.71167 2 P 1 S Cor( 2S) 1.99997 -12.48139 3 P 1 S Val( 3S) 0.82894 -0.43388 4 P 1 S Ryd( 4S) 0.00074 1.38496 5 P 1 S Ryd( 5S) 0.00002 2.24546 6 P 1 px Cor( 2p) 1.99999 -4.99462 7 P 1 px Val( 3p) 0.45590 -0.11814 8 P 1 px Ryd( 4p) 0.00995 0.29228 9 P 1 py Cor( 2p) 1.99999 -4.99462 10 P 1 py Val( 3p) 0.45590 -0.11814 11 P 1 py Ryd( 4p) 0.00995 0.29228 12 P 1 pz Cor( 2p) 1.99998 -4.99087 13 P 1 pz Val( 3p) 0.44352 -0.04923 14 P 1 pz Ryd( 4p) 0.01044 0.32416 15 P 1 dxy Ryd( 3d) 0.01834 0.74737 16 P 1 dxz Ryd( 3d) 0.01929 0.59472 17 P 1 dyz Ryd( 3d) 0.01929 0.59472 18 P 1 dx2y2 Ryd( 3d) 0.01834 0.74737 19 P 1 dz2 Ryd( 3d) 0.02486 0.92501 20 F 2 S Cor( 1S) 1.99997 -24.53184 21 F 2 S Val( 2S) 1.92337 -1.32405 22 F 2 S Ryd( 3S) 0.00019 2.11862 23 F 2 S Ryd( 4S) 0.00009 3.63031 24 F 2 px Val( 2p) 1.95138 -0.44161 25 F 2 px Ryd( 3p) 0.00020 1.27036 26 F 2 py Val( 2p) 1.95138 -0.44161 27 F 2 py Ryd( 3p) 0.00020 1.27036 28 F 2 pz Val( 2p) 1.71922 -0.47711 29 F 2 pz Ryd( 3p) 0.00022 1.67073 30 F 2 dxy Ryd( 3d) 0.00006 1.81569 31 F 2 dxz Ryd( 3d) 0.00186 1.91365 32 F 2 dyz Ryd( 3d) 0.00186 1.91365 33 F 2 dx2y2 Ryd( 3d) 0.00006 1.81569 34 F 2 dz2 Ryd( 3d) 0.00280 2.33945 35 F 3 S Cor( 1S) 1.99997 -24.56870 36 F 3 S Val( 2S) 1.92579 -1.34913 37 F 3 S Ryd( 3S) 0.00057 1.73120 38 F 3 S Ryd( 4S) 0.00007 3.88958 39 F 3 px Val( 2p) 1.91980 -0.46630 40 F 3 px Ryd( 3p) 0.00009 1.30204 41 F 3 py Val( 2p) 1.70531 -0.50315 42 F 3 py Ryd( 3p) 0.00023 1.65902 43 F 3 pz Val( 2p) 1.96735 -0.46522 44 F 3 pz Ryd( 3p) 0.00025 1.28357 45 F 3 dxy Ryd( 3d) 0.00208 1.89270 46 F 3 dxz Ryd( 3d) 0.00003 1.77879 47 F 3 dyz Ryd( 3d) 0.00183 1.89487 48 F 3 dx2y2 Ryd( 3d) 0.00202 2.16907 49 F 3 dz2 Ryd( 3d) 0.00090 1.92346 50 F 4 S Cor( 1S) 1.99997 -24.56870 51 F 4 S Val( 2S) 1.92579 -1.34913 52 F 4 S Ryd( 3S) 0.00057 1.73120 53 F 4 S Ryd( 4S) 0.00007 3.88958 54 F 4 px Val( 2p) 1.75893 -0.49394 55 F 4 px Ryd( 3p) 0.00019 1.56977 56 F 4 py Val( 2p) 1.86618 -0.47551 57 F 4 py Ryd( 3p) 0.00012 1.39128 58 F 4 pz Val( 2p) 1.96735 -0.46522 59 F 4 pz Ryd( 3p) 0.00025 1.28357 60 F 4 dxy Ryd( 3d) 0.00203 2.09998 61 F 4 dxz Ryd( 3d) 0.00138 1.86585 62 F 4 dyz Ryd( 3d) 0.00048 1.80781 63 F 4 dx2y2 Ryd( 3d) 0.00206 1.96179 64 F 4 dz2 Ryd( 3d) 0.00090 1.92346 65 F 5 S Cor( 1S) 1.99997 -24.56870 66 F 5 S Val( 2S) 1.92579 -1.34913 67 F 5 S Ryd( 3S) 0.00057 1.73120 68 F 5 S Ryd( 4S) 0.00007 3.88958 69 F 5 px Val( 2p) 1.75893 -0.49394 70 F 5 px Ryd( 3p) 0.00019 1.56977 71 F 5 py Val( 2p) 1.86618 -0.47551 72 F 5 py Ryd( 3p) 0.00012 1.39128 73 F 5 pz Val( 2p) 1.96735 -0.46522 74 F 5 pz Ryd( 3p) 0.00025 1.28357 75 F 5 dxy Ryd( 3d) 0.00203 2.09998 76 F 5 dxz Ryd( 3d) 0.00138 1.86585 77 F 5 dyz Ryd( 3d) 0.00048 1.80781 78 F 5 dx2y2 Ryd( 3d) 0.00206 1.96179 79 F 5 dz2 Ryd( 3d) 0.00090 1.92346 80 F 6 S Cor( 1S) 1.99997 -24.53184 81 F 6 S Val( 2S) 1.92337 -1.32405 82 F 6 S Ryd( 3S) 0.00019 2.11862 83 F 6 S Ryd( 4S) 0.00009 3.63031 84 F 6 px Val( 2p) 1.95138 -0.44161 85 F 6 px Ryd( 3p) 0.00020 1.27036 86 F 6 py Val( 2p) 1.95138 -0.44161 87 F 6 py Ryd( 3p) 0.00020 1.27036 88 F 6 pz Val( 2p) 1.71922 -0.47711 89 F 6 pz Ryd( 3p) 0.00022 1.67073 90 F 6 dxy Ryd( 3d) 0.00006 1.81569 91 F 6 dxz Ryd( 3d) 0.00186 1.91365 92 F 6 dyz Ryd( 3d) 0.00186 1.91365 93 F 6 dx2y2 Ryd( 3d) 0.00006 1.81569 94 F 6 dz2 Ryd( 3d) 0.00280 2.33945 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.68461 9.99994 2.18426 0.13119 12.31539 F 2 -0.55286 1.99997 7.54536 0.00753 9.55286 F 3 -0.52630 1.99997 7.51825 0.00807 9.52630 F 4 -0.52630 1.99997 7.51825 0.00807 9.52630 F 5 -0.52630 1.99997 7.51825 0.00807 9.52630 F 6 -0.55286 1.99997 7.54536 0.00753 9.55286 ======================================================================= * Total * 0.00000 19.99979 39.82974 0.17047 60.00000 Natural Population -------------------------------------------------------- Core 19.99979 ( 99.9990% of 20) Valence 39.82974 ( 99.5743% of 40) Natural Minimal Basis 59.82953 ( 99.7159% of 60) Natural Rydberg Basis 0.17047 ( 0.2841% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.83)3p( 1.36)3d( 0.10)4p( 0.03) F 2 [core]2S( 1.92)2p( 5.62)3d( 0.01) F 3 [core]2S( 1.93)2p( 5.59)3d( 0.01) F 4 [core]2S( 1.93)2p( 5.59)3d( 0.01) F 5 [core]2S( 1.93)2p( 5.59)3d( 0.01) F 6 [core]2S( 1.92)2p( 5.62)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 59.10729 0.89271 10 5 0 15 0 5 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99979 ( 99.999% of 20) Valence Lewis 39.10750 ( 97.769% of 40) ================== ============================ Total Lewis 59.10729 ( 98.512% of 60) ----------------------------------------------------- Valence non-Lewis 0.75695 ( 1.262% of 60) Rydberg non-Lewis 0.13576 ( 0.226% of 60) ================== ============================ Total non-Lewis 0.89271 ( 1.488% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.91708) BD ( 1) P 1 - F 2 ( 14.62%) 0.3823* P 1 s( 19.32%)p 2.59( 50.00%)d 1.59( 30.68%) 0.0000 0.0000 -0.4388 0.0233 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7046 0.0589 0.0000 0.0000 0.0000 0.0000 -0.5539 ( 85.38%) 0.9240* F 2 s( 19.81%)p 4.04( 80.03%)d 0.01( 0.16%) 0.0000 -0.4451 -0.0011 -0.0062 0.0000 0.0000 0.0000 0.0000 0.8946 -0.0078 0.0000 0.0000 0.0000 0.0000 -0.0400 2. (1.94471) BD ( 1) P 1 - F 3 ( 16.97%) 0.4120* P 1 s( 20.53%)p 3.19( 65.43%)d 0.68( 14.04%) 0.0000 0.0000 -0.4527 -0.0174 -0.0074 0.0000 0.0000 0.0000 0.0000 -0.8062 0.0662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1113 0.3578 ( 83.03%) 0.9112* F 3 s( 18.68%)p 4.34( 81.15%)d 0.01( 0.17%) 0.0000 -0.4322 -0.0030 0.0056 0.0000 0.0000 0.9008 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0347 0.0224 3. (1.94471) BD ( 1) P 1 - F 4 ( 16.97%) 0.4120* P 1 s( 20.53%)p 3.19( 65.43%)d 0.68( 14.04%) 0.0000 0.0000 -0.4527 -0.0174 -0.0074 0.0000 -0.6982 0.0574 0.0000 0.4031 -0.0331 0.0000 0.0000 0.0000 0.0964 0.0000 0.0000 -0.0557 0.3578 ( 83.03%) 0.9112* F 4 s( 18.68%)p 4.34( 81.15%)d 0.01( 0.17%) 0.0000 -0.4322 -0.0030 0.0056 0.7801 -0.0056 -0.4504 0.0032 0.0000 0.0000 0.0301 0.0000 0.0000 -0.0174 0.0224 4. (1.94471) BD ( 1) P 1 - F 5 ( 16.97%) 0.4120* P 1 s( 20.53%)p 3.19( 65.43%)d 0.68( 14.04%) 0.0000 0.0000 0.4527 0.0174 0.0074 0.0000 -0.6982 0.0574 0.0000 -0.4031 0.0331 0.0000 0.0000 0.0000 0.0964 0.0000 0.0000 0.0557 -0.3578 ( 83.03%) 0.9112* F 5 s( 18.68%)p 4.34( 81.15%)d 0.01( 0.17%) 0.0000 0.4322 0.0030 -0.0056 0.7801 -0.0056 0.4504 -0.0032 0.0000 0.0000 0.0301 0.0000 0.0000 0.0174 -0.0224 5. (1.91708) BD ( 1) P 1 - F 6 ( 14.62%) 0.3823* P 1 s( 19.32%)p 2.59( 50.00%)d 1.59( 30.68%) 0.0000 0.0000 0.4388 -0.0233 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7046 0.0589 0.0000 0.0000 0.0000 0.0000 0.5539 ( 85.38%) 0.9240* F 6 s( 19.81%)p 4.04( 80.03%)d 0.01( 0.16%) 0.0000 0.4451 0.0011 0.0062 0.0000 0.0000 0.0000 0.0000 0.8946 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0400 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. (1.99997) 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. (1.99998) 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. (1.99997) CR ( 1) F 2 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 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. (1.99997) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99997) CR ( 1) F 5 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.98986) LP ( 1) F 2 s( 80.18%)p 0.25( 19.82%)d 0.00( 0.00%) -0.0001 0.8954 -0.0007 -0.0025 0.0000 0.0000 0.0000 0.0000 0.4451 -0.0053 0.0000 0.0000 0.0000 0.0000 -0.0064 17. (1.95325) LP ( 2) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0038 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0307 0.0000 0.0000 0.0000 18. (1.95325) LP ( 3) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0038 0.0000 0.0000 0.0000 0.0000 -0.0307 0.0009 0.0000 19. (1.99111) LP ( 1) F 3 s( 81.31%)p 0.23( 18.69%)d 0.00( 0.00%) -0.0001 0.9017 -0.0017 0.0020 0.0000 0.0000 0.4323 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.0026 20. (1.96914) LP ( 2) F 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0016 0.0000 0.0000 -0.0302 0.0000 0.0000 21. (1.92190) 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 0.9995 0.0053 0.0000 0.0000 0.0000 0.0000 -0.0326 0.0000 0.0000 0.0000 0.0000 22. (1.99111) LP ( 1) F 4 s( 81.31%)p 0.23( 18.69%)d 0.00( 0.00%) -0.0001 0.9017 -0.0017 0.0020 0.3744 -0.0043 -0.2161 0.0025 0.0000 0.0000 0.0048 0.0000 0.0000 -0.0028 0.0026 23. (1.96914) LP ( 2) F 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0016 0.0000 -0.0261 0.0151 0.0000 0.0000 24. (1.92190) LP ( 3) F 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.4997 0.0026 0.8656 0.0046 0.0000 0.0000 -0.0163 0.0000 0.0000 -0.0283 0.0000 25. (1.99111) LP ( 1) F 5 s( 81.31%)p 0.23( 18.69%)d 0.00( 0.00%) -0.0001 0.9017 -0.0017 0.0020 -0.3744 0.0043 -0.2161 0.0025 0.0000 0.0000 -0.0048 0.0000 0.0000 -0.0028 0.0026 26. (1.96914) LP ( 2) F 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0016 0.0000 0.0261 0.0151 0.0000 0.0000 27. (1.92190) LP ( 3) F 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 -0.4997 -0.0026 0.8656 0.0046 0.0000 0.0000 0.0163 0.0000 0.0000 -0.0283 0.0000 28. (1.98986) LP ( 1) F 6 s( 80.18%)p 0.25( 19.82%)d 0.00( 0.00%) -0.0001 0.8954 -0.0007 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.4451 0.0053 0.0000 0.0000 0.0000 0.0000 -0.0064 29. (1.95325) LP ( 2) F 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0038 0.0000 0.0000 0.0000 0.0000 0.0009 0.0307 0.0000 0.0000 0.0000 30. (1.95325) LP ( 3) F 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0038 0.0000 0.0000 0.0000 0.0000 0.0307 0.0009 0.0000 31. (0.03678) RY*( 1) P 1 s( 0.00%)p 1.00( 33.60%)d 1.98( 66.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1583 0.5576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8149 0.0000 0.0000 0.0000 0.0000 32. (0.03678) RY*( 2) P 1 s( 0.00%)p 1.00( 33.60%)d 1.98( 66.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1583 0.5576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8149 0.0000 33. (0.01929) 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. (0.01929) 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. (0.01135) 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 0.0833 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 36. (0.00307) RY*( 6) P 1 s( 0.00%)p 1.00( 68.26%)d 0.46( 31.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 0.8261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5634 0.0000 37. (0.00307) RY*( 7) P 1 s( 0.00%)p 1.00( 68.26%)d 0.46( 31.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 0.8261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5634 0.0000 0.0000 0.0000 0.0000 38. (0.00070) RY*( 8) P 1 s( 99.81%)p 0.00( 0.00%)d 0.00( 0.19%) 0.0000 0.0000 -0.0033 0.9984 -0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0438 39. (0.00000) RY*( 9) P 1 s( 99.95%)p 0.00( 0.00%)d 0.00( 0.05%) 40. (0.00031) RY*( 1) F 2 s( 58.29%)p 0.24( 14.15%)d 0.47( 27.55%) 0.0000 -0.0067 0.7585 -0.0869 0.0000 0.0000 0.0000 0.0000 0.0172 -0.3758 0.0000 0.0000 0.0000 0.0000 0.5249 41. (0.00022) RY*( 2) F 2 s( 0.00%)p 1.00( 76.14%)d 0.31( 23.86%) 0.0000 0.0000 0.0000 0.0000 -0.0084 0.8726 0.0000 0.0000 0.0000 0.0000 -0.4551 -0.1774 0.0000 0.0000 0.0000 42. (0.00022) RY*( 3) F 2 s( 0.00%)p 1.00( 76.14%)d 0.31( 23.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.8726 0.0000 0.0000 0.0000 0.0000 -0.1774 -0.4551 0.0000 43. (0.00009) RY*( 4) F 2 s( 5.95%)p 7.91( 47.04%)d 7.91( 47.02%) 44. (0.00002) RY*( 5) F 2 s( 0.00%)p 1.00( 2.56%)d38.11( 97.44%) 45. (0.00001) RY*( 6) F 2 s( 0.00%)p 1.00( 21.39%)d 3.67( 78.61%) 46. (0.00002) RY*( 7) F 2 s( 93.54%)p 0.00( 0.01%)d 0.07( 6.45%) 47. (0.00001) RY*( 8) F 2 s( 0.00%)p 1.00( 4.18%)d22.94( 95.82%) 48. (0.00001) RY*( 9) F 2 s( 0.00%)p 1.00( 19.77%)d 4.06( 80.23%) 49. (0.00000) RY*(10) F 2 s( 42.23%)p 0.92( 38.96%)d 0.45( 18.81%) 50. (0.00061) RY*( 1) F 3 s( 87.73%)p 0.08( 6.74%)d 0.06( 5.53%) 0.0000 0.0028 0.9339 0.0725 0.0000 0.0000 -0.0087 -0.2594 0.0000 0.0000 0.0000 0.0000 0.0000 0.1886 0.1405 51. (0.00028) RY*( 2) F 3 s( 0.00%)p 1.00( 89.33%)d 0.12( 10.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 0.9451 0.0000 0.0000 -0.3266 0.0000 0.0000 52. (0.00014) RY*( 3) F 3 s( 1.67%)p20.67( 34.52%)d38.21( 63.81%) 0.0000 -0.0091 -0.0058 0.1288 0.0000 0.0000 0.0196 -0.5872 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2662 -0.7532 53. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 52.43%)d 0.91( 47.57%) 54. (0.00005) RY*( 5) F 3 s( 19.15%)p 2.85( 54.58%)d 1.37( 26.27%) 55. (0.00003) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 56. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 10.76%)d 8.30( 89.24%) 57. (0.00001) RY*( 8) F 3 s( 87.83%)p 0.03( 2.90%)d 0.11( 9.27%) 58. (0.00000) RY*( 9) F 3 s( 3.63%)p 0.39( 1.43%)d26.15( 94.94%) 59. (0.00000) RY*(10) F 3 s( 0.00%)p 1.00( 47.67%)d 1.10( 52.33%) 60. (0.00061) RY*( 1) F 4 s( 87.73%)p 0.08( 6.74%)d 0.06( 5.53%) 0.0000 0.0028 0.9339 0.0725 -0.0075 -0.2247 0.0043 0.1297 0.0000 0.0000 0.1633 0.0000 0.0000 -0.0943 0.1405 61. (0.00028) RY*( 2) F 4 s( 0.00%)p 1.00( 89.33%)d 0.12( 10.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 0.9451 0.0000 -0.2828 0.1633 0.0000 0.0000 62. (0.00014) RY*( 3) F 4 s( 1.67%)p20.67( 34.52%)d38.21( 63.81%) 0.0000 -0.0091 -0.0058 0.1288 0.0170 -0.5085 -0.0098 0.2936 0.0000 0.0000 -0.2306 0.0000 0.0000 0.1331 -0.7532 63. (0.00006) RY*( 4) F 4 s( 13.26%)p 4.07( 53.92%)d 2.48( 32.82%) 64. (0.00006) RY*( 5) F 4 s( 5.89%)p 9.02( 53.09%)d 6.97( 41.02%) 65. (0.00002) RY*( 6) F 4 s( 0.00%)p 1.00( 8.29%)d11.06( 91.71%) 66. (0.00002) RY*( 7) F 4 s( 0.00%)p 1.00( 2.46%)d39.59( 97.54%) 67. (0.00000) RY*( 8) F 4 s( 3.83%)p 1.77( 6.79%)d23.31( 89.38%) 68. (0.00001) RY*( 9) F 4 s( 87.34%)p 0.04( 3.40%)d 0.11( 9.26%) 69. (0.00000) RY*(10) F 4 s( 0.29%)p99.99( 41.81%)d99.99( 57.90%) 70. (0.00061) RY*( 1) F 5 s( 87.73%)p 0.08( 6.74%)d 0.06( 5.53%) 0.0000 0.0028 0.9339 0.0725 0.0075 0.2247 0.0043 0.1297 0.0000 0.0000 -0.1633 0.0000 0.0000 -0.0943 0.1405 71. (0.00028) RY*( 2) F 5 s( 0.00%)p 1.00( 89.33%)d 0.12( 10.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 0.9451 0.0000 0.2828 0.1633 0.0000 0.0000 72. (0.00014) RY*( 3) F 5 s( 1.67%)p20.67( 34.52%)d38.21( 63.81%) 0.0000 -0.0091 -0.0058 0.1288 -0.0170 0.5085 -0.0098 0.2936 0.0000 0.0000 0.2306 0.0000 0.0000 0.1331 -0.7532 73. (0.00006) RY*( 4) F 5 s( 13.26%)p 4.07( 53.92%)d 2.48( 32.82%) 74. (0.00006) RY*( 5) F 5 s( 5.89%)p 9.02( 53.09%)d 6.97( 41.02%) 75. (0.00002) RY*( 6) F 5 s( 0.00%)p 1.00( 8.29%)d11.06( 91.71%) 76. (0.00002) RY*( 7) F 5 s( 0.00%)p 1.00( 2.46%)d39.59( 97.54%) 77. (0.00000) RY*( 8) F 5 s( 3.83%)p 1.77( 6.79%)d23.31( 89.38%) 78. (0.00001) RY*( 9) F 5 s( 87.34%)p 0.04( 3.40%)d 0.11( 9.26%) 79. (0.00000) RY*(10) F 5 s( 0.29%)p99.99( 41.81%)d99.99( 57.90%) 80. (0.00031) RY*( 1) F 6 s( 58.29%)p 0.24( 14.15%)d 0.47( 27.55%) 0.0000 -0.0067 0.7585 -0.0869 0.0000 0.0000 0.0000 0.0000 -0.0172 0.3758 0.0000 0.0000 0.0000 0.0000 0.5249 81. (0.00022) RY*( 2) F 6 s( 0.00%)p 1.00( 76.14%)d 0.31( 23.86%) 0.0000 0.0000 0.0000 0.0000 -0.0084 0.8726 0.0000 0.0000 0.0000 0.0000 -0.4551 0.1774 0.0000 0.0000 0.0000 82. (0.00022) RY*( 3) F 6 s( 0.00%)p 1.00( 76.14%)d 0.31( 23.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.8726 0.0000 0.0000 0.0000 0.0000 0.1774 -0.4551 0.0000 83. (0.00009) RY*( 4) F 6 s( 5.95%)p 7.91( 47.04%)d 7.91( 47.02%) 84. (0.00002) RY*( 5) F 6 s( 0.00%)p 1.00( 2.56%)d38.11( 97.44%) 85. (0.00001) RY*( 6) F 6 s( 0.00%)p 1.00( 21.39%)d 3.67( 78.61%) 86. (0.00002) RY*( 7) F 6 s( 93.54%)p 0.00( 0.01%)d 0.07( 6.45%) 87. (0.00001) RY*( 8) F 6 s( 0.00%)p 1.00( 4.18%)d22.94( 95.82%) 88. (0.00001) RY*( 9) F 6 s( 0.00%)p 1.00( 19.77%)d 4.06( 80.23%) 89. (0.00000) RY*(10) F 6 s( 42.23%)p 0.92( 38.96%)d 0.45( 18.81%) 90. (0.12830) BD*( 1) P 1 - F 2 ( 85.38%) 0.9240* P 1 s( 19.32%)p 2.59( 50.00%)d 1.59( 30.68%) 0.0000 0.0000 -0.4388 0.0233 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7046 0.0589 0.0000 0.0000 0.0000 0.0000 -0.5539 ( 14.62%) -0.3823* F 2 s( 19.81%)p 4.04( 80.03%)d 0.01( 0.16%) 0.0000 -0.4451 -0.0011 -0.0062 0.0000 0.0000 0.0000 0.0000 0.8946 -0.0078 0.0000 0.0000 0.0000 0.0000 -0.0400 91. (0.16678) BD*( 1) P 1 - F 3 ( 83.03%) 0.9112* P 1 s( 20.53%)p 3.19( 65.43%)d 0.68( 14.04%) 0.0000 0.0000 -0.4527 -0.0174 -0.0074 0.0000 0.0000 0.0000 0.0000 -0.8062 0.0662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1113 0.3578 ( 16.97%) -0.4120* F 3 s( 18.68%)p 4.34( 81.15%)d 0.01( 0.17%) 0.0000 -0.4322 -0.0030 0.0056 0.0000 0.0000 0.9008 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0347 0.0224 92. (0.16678) BD*( 1) P 1 - F 4 ( 83.03%) 0.9112* P 1 s( 20.53%)p 3.19( 65.43%)d 0.68( 14.04%) 0.0000 0.0000 -0.4527 -0.0174 -0.0074 0.0000 -0.6982 0.0574 0.0000 0.4031 -0.0331 0.0000 0.0000 0.0000 0.0964 0.0000 0.0000 -0.0557 0.3578 ( 16.97%) -0.4120* F 4 s( 18.68%)p 4.34( 81.15%)d 0.01( 0.17%) 0.0000 -0.4322 -0.0030 0.0056 0.7801 -0.0056 -0.4504 0.0032 0.0000 0.0000 0.0301 0.0000 0.0000 -0.0174 0.0224 93. (0.16678) BD*( 1) P 1 - F 5 ( 83.03%) 0.9112* P 1 s( 20.53%)p 3.19( 65.43%)d 0.68( 14.04%) 0.0000 0.0000 0.4527 0.0174 0.0074 0.0000 -0.6982 0.0574 0.0000 -0.4031 0.0331 0.0000 0.0000 0.0000 0.0964 0.0000 0.0000 0.0557 -0.3578 ( 16.97%) -0.4120* F 5 s( 18.68%)p 4.34( 81.15%)d 0.01( 0.17%) 0.0000 0.4322 0.0030 -0.0056 0.7801 -0.0056 0.4504 -0.0032 0.0000 0.0000 0.0301 0.0000 0.0000 0.0174 -0.0224 94. (0.12830) BD*( 1) P 1 - F 6 ( 85.38%) 0.9240* P 1 s( 19.32%)p 2.59( 50.00%)d 1.59( 30.68%) 0.0000 0.0000 0.4388 -0.0233 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7046 0.0589 0.0000 0.0000 0.0000 0.0000 0.5539 ( 14.62%) -0.3823* F 6 s( 19.81%)p 4.04( 80.03%)d 0.01( 0.16%) 0.0000 0.4451 0.0011 0.0062 0.0000 0.0000 0.0000 0.0000 0.8946 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0400 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 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 20. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 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 / 90. BD*( 1) P 1 - F 2 1.33 1.16 0.035 1. BD ( 1) P 1 - F 2 / 91. BD*( 1) P 1 - F 3 22.64 0.96 0.135 1. BD ( 1) P 1 - F 2 / 92. BD*( 1) P 1 - F 4 22.64 0.96 0.135 1. BD ( 1) P 1 - F 2 / 93. BD*( 1) P 1 - F 5 22.64 0.96 0.135 1. BD ( 1) P 1 - F 2 / 94. BD*( 1) P 1 - F 6 19.29 1.16 0.135 2. BD ( 1) P 1 - F 3 / 90. BD*( 1) P 1 - F 2 24.14 1.20 0.154 2. BD ( 1) P 1 - F 3 / 94. BD*( 1) P 1 - F 6 24.14 1.20 0.154 3. BD ( 1) P 1 - F 4 / 90. BD*( 1) P 1 - F 2 24.14 1.20 0.154 3. BD ( 1) P 1 - F 4 / 94. BD*( 1) P 1 - F 6 24.14 1.20 0.154 4. BD ( 1) P 1 - F 5 / 90. BD*( 1) P 1 - F 2 24.14 1.20 0.154 4. BD ( 1) P 1 - F 5 / 94. BD*( 1) P 1 - F 6 24.14 1.20 0.154 5. BD ( 1) P 1 - F 6 / 90. BD*( 1) P 1 - F 2 19.29 1.16 0.135 5. BD ( 1) P 1 - F 6 / 91. BD*( 1) P 1 - F 3 22.64 0.96 0.135 5. BD ( 1) P 1 - F 6 / 92. BD*( 1) P 1 - F 4 22.64 0.96 0.135 5. BD ( 1) P 1 - F 6 / 93. BD*( 1) P 1 - F 5 22.64 0.96 0.135 5. BD ( 1) P 1 - F 6 / 94. BD*( 1) P 1 - F 6 1.33 1.16 0.035 7. CR ( 2) P 1 / 90. BD*( 1) P 1 - F 2 0.76 12.82 0.091 7. CR ( 2) P 1 / 91. BD*( 1) P 1 - F 3 0.69 12.63 0.087 7. CR ( 2) P 1 / 92. BD*( 1) P 1 - F 4 0.69 12.63 0.087 7. CR ( 2) P 1 / 93. BD*( 1) P 1 - F 5 0.69 12.63 0.087 7. CR ( 2) P 1 / 94. BD*( 1) P 1 - F 6 0.76 12.82 0.091 11. CR ( 1) F 2 / 35. RY*( 5) P 1 0.76 24.85 0.123 11. CR ( 1) F 2 / 94. BD*( 1) P 1 - F 6 2.08 24.87 0.210 12. CR ( 1) F 3 / 32. RY*( 2) P 1 0.62 25.11 0.113 15. CR ( 1) F 6 / 35. RY*( 5) P 1 0.76 24.85 0.123 15. CR ( 1) F 6 / 90. BD*( 1) P 1 - F 2 2.08 24.87 0.210 16. LP ( 1) F 2 / 35. RY*( 5) P 1 2.78 1.44 0.057 16. LP ( 1) F 2 / 91. BD*( 1) P 1 - F 3 0.68 1.27 0.027 16. LP ( 1) F 2 / 92. BD*( 1) P 1 - F 4 0.68 1.27 0.027 16. LP ( 1) F 2 / 93. BD*( 1) P 1 - F 5 0.68 1.27 0.027 16. LP ( 1) F 2 / 94. BD*( 1) P 1 - F 6 7.11 1.46 0.094 17. LP ( 2) F 2 / 34. RY*( 4) P 1 4.06 1.04 0.058 17. LP ( 2) F 2 / 92. BD*( 1) P 1 - F 4 5.27 0.59 0.051 17. LP ( 2) F 2 / 93. BD*( 1) P 1 - F 5 5.27 0.59 0.051 18. LP ( 3) F 2 / 33. RY*( 3) P 1 4.06 1.04 0.058 18. LP ( 3) F 2 / 91. BD*( 1) P 1 - F 3 7.03 0.59 0.059 18. LP ( 3) F 2 / 92. BD*( 1) P 1 - F 4 1.76 0.59 0.030 18. LP ( 3) F 2 / 93. BD*( 1) P 1 - F 5 1.76 0.59 0.030 19. LP ( 1) F 3 / 32. RY*( 2) P 1 0.81 1.70 0.033 19. LP ( 1) F 3 / 36. RY*( 6) P 1 1.37 1.61 0.042 19. LP ( 1) F 3 / 90. BD*( 1) P 1 - F 2 0.67 1.50 0.029 19. LP ( 1) F 3 / 92. BD*( 1) P 1 - F 4 1.14 1.30 0.036 19. LP ( 1) F 3 / 93. BD*( 1) P 1 - F 5 1.14 1.30 0.036 19. LP ( 1) F 3 / 94. BD*( 1) P 1 - F 6 0.67 1.50 0.029 20. LP ( 2) F 3 / 33. RY*( 3) P 1 3.41 1.06 0.054 20. LP ( 2) F 3 / 90. BD*( 1) P 1 - F 2 4.09 0.80 0.052 20. LP ( 2) F 3 / 94. BD*( 1) P 1 - F 6 4.09 0.80 0.052 21. LP ( 3) F 3 / 31. RY*( 1) P 1 4.67 1.01 0.062 21. LP ( 3) F 3 / 37. RY*( 7) P 1 0.52 0.91 0.020 21. LP ( 3) F 3 / 92. BD*( 1) P 1 - F 4 7.80 0.61 0.063 21. LP ( 3) F 3 / 93. BD*( 1) P 1 - F 5 7.80 0.61 0.063 22. LP ( 1) F 4 / 31. RY*( 1) P 1 0.61 1.70 0.029 22. LP ( 1) F 4 / 37. RY*( 7) P 1 1.03 1.61 0.036 22. LP ( 1) F 4 / 90. BD*( 1) P 1 - F 2 0.67 1.50 0.029 22. LP ( 1) F 4 / 91. BD*( 1) P 1 - F 3 1.14 1.30 0.036 22. LP ( 1) F 4 / 93. BD*( 1) P 1 - F 5 1.14 1.30 0.036 22. LP ( 1) F 4 / 94. BD*( 1) P 1 - F 6 0.67 1.50 0.029 23. LP ( 2) F 4 / 33. RY*( 3) P 1 0.85 1.06 0.027 23. LP ( 2) F 4 / 34. RY*( 4) P 1 2.56 1.06 0.047 23. LP ( 2) F 4 / 90. BD*( 1) P 1 - F 2 4.09 0.80 0.052 23. LP ( 2) F 4 / 94. BD*( 1) P 1 - F 6 4.09 0.80 0.052 24. LP ( 3) F 4 / 31. RY*( 1) P 1 1.17 1.01 0.031 24. LP ( 3) F 4 / 32. RY*( 2) P 1 3.50 1.01 0.054 24. LP ( 3) F 4 / 91. BD*( 1) P 1 - F 3 7.80 0.61 0.063 24. LP ( 3) F 4 / 93. BD*( 1) P 1 - F 5 7.80 0.61 0.063 25. LP ( 1) F 5 / 31. RY*( 1) P 1 0.61 1.70 0.029 25. LP ( 1) F 5 / 37. RY*( 7) P 1 1.03 1.61 0.036 25. LP ( 1) F 5 / 90. BD*( 1) P 1 - F 2 0.67 1.50 0.029 25. LP ( 1) F 5 / 91. BD*( 1) P 1 - F 3 1.14 1.30 0.036 25. LP ( 1) F 5 / 92. BD*( 1) P 1 - F 4 1.14 1.30 0.036 25. LP ( 1) F 5 / 94. BD*( 1) P 1 - F 6 0.67 1.50 0.029 26. LP ( 2) F 5 / 33. RY*( 3) P 1 0.85 1.06 0.027 26. LP ( 2) F 5 / 34. RY*( 4) P 1 2.56 1.06 0.047 26. LP ( 2) F 5 / 90. BD*( 1) P 1 - F 2 4.09 0.80 0.052 26. LP ( 2) F 5 / 94. BD*( 1) P 1 - F 6 4.09 0.80 0.052 27. LP ( 3) F 5 / 31. RY*( 1) P 1 1.17 1.01 0.031 27. LP ( 3) F 5 / 32. RY*( 2) P 1 3.50 1.01 0.054 27. LP ( 3) F 5 / 91. BD*( 1) P 1 - F 3 7.80 0.61 0.063 27. LP ( 3) F 5 / 92. BD*( 1) P 1 - F 4 7.80 0.61 0.063 28. LP ( 1) F 6 / 35. RY*( 5) P 1 2.78 1.44 0.057 28. LP ( 1) F 6 / 90. BD*( 1) P 1 - F 2 7.11 1.46 0.094 28. LP ( 1) F 6 / 91. BD*( 1) P 1 - F 3 0.68 1.27 0.027 28. LP ( 1) F 6 / 92. BD*( 1) P 1 - F 4 0.68 1.27 0.027 28. LP ( 1) F 6 / 93. BD*( 1) P 1 - F 5 0.68 1.27 0.027 29. LP ( 2) F 6 / 34. RY*( 4) P 1 4.06 1.04 0.058 29. LP ( 2) F 6 / 92. BD*( 1) P 1 - F 4 5.27 0.59 0.051 29. LP ( 2) F 6 / 93. BD*( 1) P 1 - F 5 5.27 0.59 0.051 30. LP ( 3) F 6 / 33. RY*( 3) P 1 4.06 1.04 0.058 30. LP ( 3) F 6 / 91. BD*( 1) P 1 - F 3 7.03 0.59 0.059 30. LP ( 3) F 6 / 92. BD*( 1) P 1 - F 4 1.76 0.59 0.030 30. LP ( 3) F 6 / 93. BD*( 1) P 1 - F 5 1.76 0.59 0.030 90. BD*( 1) P 1 - F 2 / 43. RY*( 4) F 2 0.65 1.19 0.098 91. BD*( 1) P 1 - F 3 / 32. RY*( 2) P 1 11.58 0.39 0.189 91. BD*( 1) P 1 - F 3 / 36. RY*( 6) P 1 1.56 0.30 0.067 91. BD*( 1) P 1 - F 3 / 90. BD*( 1) P 1 - F 2 29.06 0.19 0.173 91. BD*( 1) P 1 - F 3 / 94. BD*( 1) P 1 - F 6 29.06 0.19 0.173 92. BD*( 1) P 1 - F 4 / 31. RY*( 1) P 1 8.68 0.39 0.164 92. BD*( 1) P 1 - F 4 / 32. RY*( 2) P 1 2.89 0.39 0.095 92. BD*( 1) P 1 - F 4 / 37. RY*( 7) P 1 1.17 0.30 0.058 92. BD*( 1) P 1 - F 4 / 90. BD*( 1) P 1 - F 2 29.06 0.19 0.173 92. BD*( 1) P 1 - F 4 / 94. BD*( 1) P 1 - F 6 29.06 0.19 0.173 93. BD*( 1) P 1 - F 5 / 31. RY*( 1) P 1 8.68 0.39 0.164 93. BD*( 1) P 1 - F 5 / 32. RY*( 2) P 1 2.89 0.39 0.095 93. BD*( 1) P 1 - F 5 / 37. RY*( 7) P 1 1.17 0.30 0.058 93. BD*( 1) P 1 - F 5 / 90. BD*( 1) P 1 - F 2 29.06 0.19 0.173 93. BD*( 1) P 1 - F 5 / 94. BD*( 1) P 1 - F 6 29.06 0.19 0.173 94. BD*( 1) P 1 - F 6 / 83. RY*( 4) F 6 0.65 1.19 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5P) 1. BD ( 1) P 1 - F 2 1.91708 -0.82029 91(g),92(g),93(g),94(g) 90(g) 2. BD ( 1) P 1 - F 3 1.94471 -0.86011 90(g),94(g) 3. BD ( 1) P 1 - F 4 1.94471 -0.86011 90(g),94(g) 4. BD ( 1) P 1 - F 5 1.94471 -0.86011 90(g),94(g) 5. BD ( 1) P 1 - F 6 1.91708 -0.82029 91(g),92(g),93(g),90(g) 94(g) 6. CR ( 1) P 1 2.00000 -71.71167 7. CR ( 2) P 1 1.99997 -12.48138 90(g),94(g),91(g),92(g) 93(g) 8. CR ( 3) P 1 1.99999 -4.99462 9. CR ( 4) P 1 1.99999 -4.99462 10. CR ( 5) P 1 1.99998 -4.99087 11. CR ( 1) F 2 1.99997 -24.53222 94(v),35(v) 12. CR ( 1) F 3 1.99997 -24.56909 32(v) 13. CR ( 1) F 4 1.99997 -24.56909 14. CR ( 1) F 5 1.99997 -24.56909 15. CR ( 1) F 6 1.99997 -24.53222 90(v),35(v) 16. LP ( 1) F 2 1.98986 -1.12703 94(v),35(v),91(v),92(v) 93(v) 17. LP ( 2) F 2 1.95325 -0.44305 92(v),93(v),34(v) 18. LP ( 3) F 2 1.95325 -0.44305 91(v),33(v),92(v),93(v) 19. LP ( 1) F 3 1.99111 -1.16042 36(v),92(v),93(v),32(v) 90(v),94(v) 20. LP ( 2) F 3 1.96914 -0.46663 90(v),94(v),33(v) 21. LP ( 3) F 3 1.92190 -0.46787 92(v),93(v),31(v),37(v) 22. LP ( 1) F 4 1.99111 -1.16042 91(v),93(v),37(v),90(v) 94(v),31(v) 23. LP ( 2) F 4 1.96914 -0.46663 90(v),94(v),34(v),33(v) 24. LP ( 3) F 4 1.92190 -0.46787 91(v),93(v),32(v),31(v) 25. LP ( 1) F 5 1.99111 -1.16042 91(v),92(v),37(v),90(v) 94(v),31(v) 26. LP ( 2) F 5 1.96914 -0.46663 90(v),94(v),34(v),33(v) 27. LP ( 3) F 5 1.92190 -0.46787 91(v),92(v),32(v),31(v) 28. LP ( 1) F 6 1.98986 -1.12703 90(v),35(v),91(v),92(v) 93(v) 29. LP ( 2) F 6 1.95325 -0.44305 92(v),93(v),34(v) 30. LP ( 3) F 6 1.95325 -0.44305 91(v),33(v),92(v),93(v) 31. RY*( 1) P 1 0.03678 0.53834 32. RY*( 2) P 1 0.03678 0.53834 33. RY*( 3) P 1 0.01929 0.59472 34. RY*( 4) P 1 0.01929 0.59472 35. RY*( 5) P 1 0.01135 0.31628 36. RY*( 6) P 1 0.00307 0.44649 37. RY*( 7) P 1 0.00307 0.44649 38. RY*( 8) P 1 0.00070 1.49119 39. RY*( 9) P 1 0.00000 2.14506 40. RY*( 1) F 2 0.00031 2.64205 41. RY*( 2) F 2 0.00022 1.43880 42. RY*( 3) F 2 0.00022 1.43880 43. RY*( 4) F 2 0.00009 1.52336 44. RY*( 5) F 2 0.00002 1.86996 45. RY*( 6) F 2 0.00001 1.69238 46. RY*( 7) F 2 0.00002 2.83508 47. RY*( 8) F 2 0.00001 1.85290 48. RY*( 9) F 2 0.00001 1.70943 49. RY*( 10) F 2 0.00000 2.76125 50. RY*( 1) F 3 0.00061 1.75509 51. RY*( 2) F 3 0.00028 1.40767 52. RY*( 3) F 3 0.00014 2.18702 53. RY*( 4) F 3 0.00007 1.69703 54. RY*( 5) F 3 0.00005 1.83394 55. RY*( 6) F 3 0.00003 1.77879 56. RY*( 7) F 3 0.00001 1.77218 57. RY*( 8) F 3 0.00001 3.41303 58. RY*( 9) F 3 0.00000 2.18618 59. RY*( 10) F 3 0.00000 1.49930 60. RY*( 1) F 4 0.00061 1.75509 61. RY*( 2) F 4 0.00028 1.40767 62. RY*( 3) F 4 0.00014 2.18702 63. RY*( 4) F 4 0.00006 1.79184 64. RY*( 5) F 4 0.00006 1.73913 65. RY*( 6) F 4 0.00002 1.77370 66. RY*( 7) F 4 0.00002 1.77728 67. RY*( 8) F 4 0.00000 2.12289 68. RY*( 9) F 4 0.00001 3.40716 69. RY*( 10) F 4 0.00000 1.56845 70. RY*( 1) F 5 0.00061 1.75509 71. RY*( 2) F 5 0.00028 1.40767 72. RY*( 3) F 5 0.00014 2.18702 73. RY*( 4) F 5 0.00006 1.79184 74. RY*( 5) F 5 0.00006 1.73913 75. RY*( 6) F 5 0.00002 1.77370 76. RY*( 7) F 5 0.00002 1.77728 77. RY*( 8) F 5 0.00000 2.12289 78. RY*( 9) F 5 0.00001 3.40716 79. RY*( 10) F 5 0.00000 1.56845 80. RY*( 1) F 6 0.00031 2.64205 81. RY*( 2) F 6 0.00022 1.43880 82. RY*( 3) F 6 0.00022 1.43880 83. RY*( 4) F 6 0.00009 1.52336 84. RY*( 5) F 6 0.00002 1.86996 85. RY*( 6) F 6 0.00001 1.69238 86. RY*( 7) F 6 0.00002 2.83508 87. RY*( 8) F 6 0.00001 1.85290 88. RY*( 9) F 6 0.00001 1.70943 89. RY*( 10) F 6 0.00000 2.76125 90. BD*( 1) P 1 - F 2 0.12830 0.33542 94(g),91(g),92(g),93(g) 35(g),43(g) 91. BD*( 1) P 1 - F 3 0.16678 0.14378 93(g),92(g),90(g),94(g) 32(g),36(g) 92. BD*( 1) P 1 - F 4 0.16678 0.14378 93(g),91(g),90(g),94(g) 31(g),32(g),37(g) 93. BD*( 1) P 1 - F 5 0.16678 0.14378 92(g),91(g),90(g),94(g) 31(g),32(g),37(g) 94. BD*( 1) P 1 - F 6 0.12830 0.33542 90(g),91(g),92(g),93(g) 35(g),83(g) ------------------------------- Total Lewis 59.10729 ( 98.5121%) Valence non-Lewis 0.75695 ( 1.2616%) Rydberg non-Lewis 0.13576 ( 0.2263%) ------------------------------- 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 0.000000000 0.000000000 -0.027205134 3 9 -0.041090047 0.000000000 0.000000000 4 9 0.020545024 0.035585025 0.000000000 5 9 0.020545024 -0.035585025 0.000000000 6 9 0.000000000 0.000000000 0.027205134 ------------------------------------------------------------------- Cartesian Forces: Max 0.041090047 RMS 0.019069194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041090047 RMS 0.016869595 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 --- 0.07490 0.09344 0.11580 0.13876 0.13876 Eigenvalues --- 0.18459 0.21931 0.45828 0.45828 0.45828 Eigenvalues --- 0.45828 0.45828 RFO step: Lambda=-1.38630846D-02 EMin= 7.48967754D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03572954 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.32D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08025 -0.02721 0.00000 -0.05762 -0.05762 3.02263 R2 3.08025 -0.04109 0.00000 -0.08703 -0.08703 2.99323 R3 3.08025 -0.04109 0.00000 -0.08703 -0.08703 2.99323 R4 3.08025 -0.04109 0.00000 -0.08703 -0.08703 2.99323 R5 3.08025 -0.02721 0.00000 -0.05762 -0.05762 3.02263 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.041090 0.000450 NO RMS Force 0.016870 0.000300 NO Maximum Displacement 0.087028 0.001800 NO RMS Displacement 0.035730 0.001200 NO Predicted change in Energy=-7.135065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.154799 -0.232198 0.000000 2 9 0 0.154799 -0.232198 1.599509 3 9 0 1.738745 -0.232198 0.000000 4 9 0 -0.637175 -1.603936 0.000000 5 9 0 -0.637175 1.139540 0.000000 6 9 0 0.154799 -0.232198 -1.599509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.599509 0.000000 3 F 1.583947 2.251070 0.000000 4 F 1.583947 2.251070 2.743476 0.000000 5 F 1.583947 2.251070 2.743476 2.743476 0.000000 6 F 1.599509 3.199018 2.251070 2.251070 2.251070 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 0.000000 1.599509 3 9 0 0.000000 1.583947 0.000000 4 9 0 1.371738 -0.791973 0.000000 5 9 0 -1.371738 -0.791973 0.000000 6 9 0 0.000000 0.000000 -1.599509 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5342535 2.9955595 2.9955595 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 399.1496968465 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= 5.20D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "C:\Users\cd1618\OneDrive - Imperial College London\cd1618PF5output.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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12585314. 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) = -840.675870152 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0060 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 0.000000000 0.000000000 -0.003561613 3 9 -0.010879928 0.000000000 0.000000000 4 9 0.005439964 0.009422294 0.000000000 5 9 0.005439964 -0.009422294 0.000000000 6 9 0.000000000 0.000000000 0.003561613 ------------------------------------------------------------------- Cartesian Forces: Max 0.010879928 RMS 0.004597636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010879928 RMS 0.004067307 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= -8.79D-03 DEPred=-7.14D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 5.0454D-01 5.1406D-01 Trust test= 1.23D+00 RLast= 1.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07490 0.09344 0.11580 0.13876 0.13876 Eigenvalues --- 0.18459 0.21931 0.35479 0.45828 0.45828 Eigenvalues --- 0.45828 0.46685 RFO step: Lambda=-7.13280981D-05 EMin= 7.48967754D-02 Quartic linear search produced a step of 0.26203. Iteration 1 RMS(Cart)= 0.00990011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.85D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02263 -0.00356 -0.01510 0.00745 -0.00765 3.01499 R2 2.99323 -0.01088 -0.02280 -0.00389 -0.02669 2.96653 R3 2.99323 -0.01088 -0.02280 -0.00389 -0.02669 2.96653 R4 2.99323 -0.01088 -0.02280 -0.00389 -0.02669 2.96653 R5 3.02263 -0.00356 -0.01510 0.00745 -0.00765 3.01499 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.010880 0.000450 NO RMS Force 0.004067 0.000300 NO Maximum Displacement 0.026692 0.001800 NO RMS Displacement 0.009900 0.001200 NO Predicted change in Energy=-5.257255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.154799 -0.232198 0.000000 2 9 0 0.154799 -0.232198 1.595463 3 9 0 1.724621 -0.232198 0.000000 4 9 0 -0.630112 -1.591704 0.000000 5 9 0 -0.630112 1.127308 0.000000 6 9 0 0.154799 -0.232198 -1.595463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.595463 0.000000 3 F 1.569822 2.238268 0.000000 4 F 1.569822 2.238268 2.719011 0.000000 5 F 1.569822 2.238268 2.719011 2.719011 0.000000 6 F 1.595463 3.190926 2.238268 2.238268 2.238268 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 0.000000 1.595463 3 9 0 0.000000 1.569822 0.000000 4 9 0 1.359506 -0.784911 0.000000 5 9 0 -1.359506 -0.784911 0.000000 6 9 0 0.000000 0.000000 -1.595463 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5981400 3.0271498 3.0271498 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 401.7027930390 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= 5.09D-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\cd1618\OneDrive - Imperial College London\cd1618PF5output.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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12585314. 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) = -840.676342890 A.U. after 9 cycles NFock= 9 Conv=0.80D-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 0.000000000 0.000000000 0.000997340 3 9 -0.000288129 0.000000000 0.000000000 4 9 0.000144064 0.000249527 0.000000000 5 9 0.000144064 -0.000249527 0.000000000 6 9 0.000000000 0.000000000 -0.000997340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997340 RMS 0.000352643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000997340 RMS 0.000311966 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= -4.73D-04 DEPred=-5.26D-04 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 8.4853D-01 1.4244D-01 Trust test= 8.99D-01 RLast= 4.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07490 0.09344 0.11580 0.13876 0.13876 Eigenvalues --- 0.18459 0.21931 0.38553 0.45828 0.45828 Eigenvalues --- 0.45828 0.49764 RFO step: Lambda=-4.80212392D-06 EMin= 7.48967754D-02 Quartic linear search produced a step of 0.00820. Iteration 1 RMS(Cart)= 0.00068311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.56D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01499 0.00100 -0.00006 0.00214 0.00208 3.01707 R2 2.96653 -0.00029 -0.00022 -0.00061 -0.00083 2.96570 R3 2.96653 -0.00029 -0.00022 -0.00061 -0.00083 2.96570 R4 2.96653 -0.00029 -0.00022 -0.00061 -0.00083 2.96570 R5 3.01499 0.00100 -0.00006 0.00214 0.00208 3.01707 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.002079 0.001800 NO RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-2.436533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.154799 -0.232198 0.000000 2 9 0 0.154799 -0.232198 1.596564 3 9 0 1.724180 -0.232198 0.000000 4 9 0 -0.629892 -1.591322 0.000000 5 9 0 -0.629892 1.126926 0.000000 6 9 0 0.154799 -0.232198 -1.596564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.596564 0.000000 3 F 1.569381 2.238743 0.000000 4 F 1.569381 2.238743 2.718247 0.000000 5 F 1.569381 2.238743 2.718247 2.718247 0.000000 6 F 1.596564 3.193127 2.238743 2.238743 2.238743 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 0.000000 1.596564 3 9 0 0.000000 1.569381 0.000000 4 9 0 1.359124 -0.784690 0.000000 5 9 0 -1.359124 -0.784690 0.000000 6 9 0 0.000000 0.000000 -1.596564 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6001627 3.0254462 3.0254462 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 401.6590761634 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= 5.09D-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\cd1618\OneDrive - Imperial College London\cd1618PF5output.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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=12585314. 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) = -840.676346008 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 0.000000000 0.000000000 0.000298958 3 9 -0.000051279 0.000000000 0.000000000 4 9 0.000025639 0.000044409 0.000000000 5 9 0.000025639 -0.000044409 0.000000000 6 9 0.000000000 0.000000000 -0.000298958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298958 RMS 0.000101828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298958 RMS 0.000090082 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= -3.12D-06 DEPred=-2.44D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-03 DXNew= 8.4853D-01 9.8282D-03 Trust test= 1.28D+00 RLast= 3.28D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.07490 0.09344 0.11580 0.13876 0.13876 Eigenvalues --- 0.18459 0.21931 0.32183 0.43092 0.45828 Eigenvalues --- 0.45828 0.45828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.20845187D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39224 -0.39224 Iteration 1 RMS(Cart)= 0.00026837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.14D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01707 0.00030 0.00082 0.00005 0.00087 3.01793 R2 2.96570 -0.00005 -0.00033 0.00010 -0.00023 2.96547 R3 2.96570 -0.00005 -0.00033 0.00010 -0.00023 2.96547 R4 2.96570 -0.00005 -0.00033 0.00010 -0.00023 2.96547 R5 3.01707 0.00030 0.00082 0.00005 0.00087 3.01793 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.000867 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-2.765722D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5966 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.5694 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.5694 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5694 -DE/DX = -0.0001 ! ! R5 R(1,6) 1.5966 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 120.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 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(2,1,6,3,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(2,1,6,3,-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) -90.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,6,4) 120.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -120.0 -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 0.154799 -0.232198 0.000000 2 9 0 0.154799 -0.232198 1.596564 3 9 0 1.724180 -0.232198 0.000000 4 9 0 -0.629892 -1.591322 0.000000 5 9 0 -0.629892 1.126926 0.000000 6 9 0 0.154799 -0.232198 -1.596564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.596564 0.000000 3 F 1.569381 2.238743 0.000000 4 F 1.569381 2.238743 2.718247 0.000000 5 F 1.569381 2.238743 2.718247 2.718247 0.000000 6 F 1.596564 3.193127 2.238743 2.238743 2.238743 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 0.000000 1.596564 3 9 0 0.000000 1.569381 0.000000 4 9 0 1.359124 -0.784690 0.000000 5 9 0 -1.359124 -0.784690 0.000000 6 9 0 0.000000 0.000000 -1.596564 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6001627 3.0254462 3.0254462 ********************************************************************** 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 -- -77.39368 -24.76821 -24.76821 -24.76821 -24.72493 Alpha occ. eigenvalues -- -24.72493 -6.82234 -4.98801 -4.98801 -4.98521 Alpha occ. eigenvalues -- -1.32545 -1.26548 -1.26548 -1.22983 -1.20051 Alpha occ. eigenvalues -- -0.71244 -0.60725 -0.60725 -0.59314 -0.52784 Alpha occ. eigenvalues -- -0.52784 -0.51177 -0.51177 -0.48990 -0.47310 Alpha occ. eigenvalues -- -0.45487 -0.43685 -0.43685 -0.41452 -0.41452 Alpha virt. eigenvalues -- 0.00039 0.07973 0.07973 0.19041 0.21971 Alpha virt. eigenvalues -- 0.28399 0.28399 0.32709 0.54215 0.54215 Alpha virt. eigenvalues -- 0.77359 0.77359 0.91181 1.07019 1.07019 Alpha virt. eigenvalues -- 1.11002 1.11002 1.11659 1.14513 1.14513 Alpha virt. eigenvalues -- 1.14852 1.16070 1.17248 1.33768 1.33768 Alpha virt. eigenvalues -- 1.38443 1.38443 1.40043 1.47946 1.54589 Alpha virt. eigenvalues -- 1.54589 1.69093 1.69723 1.69723 1.73388 Alpha virt. eigenvalues -- 1.74497 1.74497 1.76204 1.80618 1.80618 Alpha virt. eigenvalues -- 1.82347 1.82347 1.82785 1.97084 1.99631 Alpha virt. eigenvalues -- 1.99631 2.00057 2.03972 2.03972 2.13293 Alpha virt. eigenvalues -- 2.13293 2.18406 2.18406 2.58434 2.64934 Alpha virt. eigenvalues -- 2.89965 2.89965 2.95039 3.64128 3.92467 Alpha virt. eigenvalues -- 4.11504 4.11504 4.61612 4.75967 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A2")--O Eigenvalues -- -77.39368 -24.76821 -24.76821 -24.76821 -24.72493 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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-0.02632 11 4PX 0.12300 12 4PY 0.12300 13 4PZ 0.08162 14 5XX 0.04978 15 5YY 0.04978 16 5ZZ 0.13388 17 5XY 0.12082 18 5XZ 0.08264 19 5YZ 0.08264 20 2 F 1S 1.99303 21 2S 0.95984 22 2PX 1.16783 23 2PY 1.16783 24 2PZ 0.98340 25 3S 0.91283 26 3PX 0.74875 27 3PY 0.74875 28 3PZ 0.56233 29 4XX 0.01328 30 4YY 0.01328 31 4ZZ 0.04445 32 4XY 0.00040 33 4XZ 0.00336 34 4YZ 0.00336 35 3 F 1S 1.99306 36 2S 0.96507 37 2PX 1.13367 38 2PY 0.98270 39 2PZ 1.19610 40 3S 0.91032 41 3PX 0.72858 42 3PY 0.54740 43 3PZ 0.73134 44 4XX 0.01396 45 4YY 0.04645 46 4ZZ 0.01166 47 4XY 0.00478 48 4XZ 0.00020 49 4YZ 0.00363 50 4 F 1S 1.99306 51 2S 0.96507 52 2PX 1.02044 53 2PY 1.09592 54 2PZ 1.19610 55 3S 0.91032 56 3PX 0.59269 57 3PY 0.68328 58 3PZ 0.73134 59 4XX 0.03803 60 4YY 0.02178 61 4ZZ 0.01166 62 4XY 0.00538 63 4XZ 0.00277 64 4YZ 0.00106 65 5 F 1S 1.99306 66 2S 0.96507 67 2PX 1.02044 68 2PY 1.09592 69 2PZ 1.19610 70 3S 0.91032 71 3PX 0.59269 72 3PY 0.68328 73 3PZ 0.73134 74 4XX 0.03803 75 4YY 0.02178 76 4ZZ 0.01166 77 4XY 0.00538 78 4XZ 0.00277 79 4YZ 0.00106 80 6 F 1S 1.99303 81 2S 0.95984 82 2PX 1.16783 83 2PY 1.16783 84 2PZ 0.98340 85 3S 0.91283 86 3PX 0.74875 87 3PY 0.74875 88 3PZ 0.56233 89 4XX 0.01328 90 4YY 0.01328 91 4ZZ 0.04445 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 11.980336 0.307775 0.317310 0.317310 0.317310 0.307775 2 F 0.307775 9.120188 -0.034938 -0.034938 -0.034938 -0.000420 3 F 0.317310 -0.034938 9.030659 -0.004592 -0.004592 -0.034938 4 F 0.317310 -0.034938 -0.004592 9.030659 -0.004592 -0.034938 5 F 0.317310 -0.034938 -0.004592 -0.004592 9.030659 -0.034938 6 F 0.307775 -0.000420 -0.034938 -0.034938 -0.034938 9.120188 Mulliken charges: 1 1 P 1.452185 2 F -0.322730 3 F -0.268909 4 F -0.268909 5 F -0.268909 6 F -0.322730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.452185 2 F -0.322730 3 F -0.268909 4 F -0.268909 5 F -0.268909 6 F -0.322730 Electronic spatial extent (au): = 483.9244 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= -35.9303 YY= -35.9303 ZZ= -39.2400 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1032 YY= 1.1032 ZZ= -2.2065 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.2504 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.2504 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.1845 YYYY= -129.1845 ZZZZ= -178.3990 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.0615 XXZZ= -49.6292 YYZZ= -49.6292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.016590761634D+02 E-N=-2.802819336164D+03 KE= 8.357781135777D+02 Symmetry A1 KE= 5.499009702585D+02 Symmetry A2 KE= 1.273255297972D+01 Symmetry B1 KE= 1.365133876939D+02 Symmetry B2 KE= 1.366312026456D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -77.393676 106.048216 2 (E')--O -24.768215 37.080288 3 (E')--O -24.768215 37.080288 4 (A1')--O -24.768206 37.079111 5 (A2")--O -24.724932 37.077495 6 (A1')--O -24.724932 37.082134 7 (A1')--O -6.822336 15.716310 8 (E')--O -4.988006 14.725336 9 (E')--O -4.988006 14.725336 10 (A2")--O -4.985208 14.724099 11 (A1')--O -1.325447 3.336143 12 (E')--O -1.265476 3.805819 13 (E')--O -1.265476 3.805819 14 (A2")--O -1.229834 3.731267 15 (A1')--O -1.200508 4.055312 16 (A1')--O -0.712438 3.343868 17 (E')--O -0.607253 3.027337 18 (E')--O -0.607253 3.027337 19 (A2")--O -0.593135 3.034044 20 (E")--O -0.527840 2.817425 21 (E")--O -0.527840 2.817425 22 (E')--O -0.511770 2.999957 23 (E')--O -0.511770 2.999957 24 (A1')--O -0.489897 3.339204 25 (A2')--O -0.473103 3.306508 26 (A2")--O -0.454872 3.382420 27 (E')--O -0.436853 3.311448 28 (E')--O -0.436853 3.311448 29 (E")--O -0.414523 3.548851 30 (E")--O -0.414523 3.548851 31 (A1')--V 0.000386 4.171389 32 (E')--V 0.079729 2.957852 33 (E')--V 0.079729 2.957852 34 (A2")--V 0.190410 2.531200 35 (A1')--V 0.219707 2.113565 36 (E')--V 0.283992 2.136558 37 (E')--V 0.283992 2.136558 38 (A2")--V 0.327092 3.460685 39 (E")--V 0.542148 2.763297 40 (E")--V 0.542148 2.763297 41 (E')--V 0.773594 3.385420 42 (E')--V 0.773594 3.385420 43 (A1')--V 0.911808 2.812580 44 (E")--V 1.070189 4.066518 45 (E")--V 1.070189 4.066518 46 (E')--V 1.110019 3.832239 47 (E')--V 1.110019 3.832239 48 (A1')--V 1.116590 4.016865 49 (E')--V 1.145125 4.113295 50 (E')--V 1.145125 4.113295 51 (A2")--V 1.148520 4.155807 52 (A1')--V 1.160703 4.095871 53 (A2')--V 1.172475 4.699288 54 (E")--V 1.337681 4.361619 55 (E")--V 1.337681 4.361619 56 (E')--V 1.384434 4.272862 57 (E')--V 1.384434 4.272862 58 (A1')--V 1.400427 2.814933 59 (A2")--V 1.479460 4.057587 60 (E')--V 1.545889 3.313565 61 (E')--V 1.545889 3.313565 62 (A2')--V 1.690928 2.829853 63 (E")--V 1.697234 2.752855 64 (E")--V 1.697234 2.752855 65 (A2")--V 1.733879 3.312525 66 (E')--V 1.744969 3.039656 67 (E')--V 1.744969 3.039656 68 (A1")--V 1.762042 2.802325 69 (E')--V 1.806177 2.904165 70 (E')--V 1.806177 2.904165 71 (E")--V 1.823467 2.882277 72 (E")--V 1.823467 2.882277 73 (A1')--V 1.827853 3.724045 74 (A1')--V 1.970839 3.339762 75 (E')--V 1.996308 3.538650 76 (E')--V 1.996308 3.538650 77 (A2")--V 2.000567 4.053000 78 (E")--V 2.039720 3.544079 79 (E")--V 2.039720 3.544079 80 (E")--V 2.132933 3.425845 81 (E")--V 2.132933 3.425845 82 (E')--V 2.184058 3.833960 83 (E')--V 2.184058 3.833960 84 (A1')--V 2.584336 6.357236 85 (A2")--V 2.649344 5.879186 86 (E')--V 2.899645 5.770597 87 (E')--V 2.899645 5.770597 88 (A1')--V 2.950387 6.308207 89 (A1')--V 3.641277 9.366186 90 (A1')--V 3.924667 10.922658 91 (E')--V 4.115039 11.764100 92 (E')--V 4.115039 11.764100 93 (A2")--V 4.616117 13.056764 94 (A1')--V 4.759674 13.252002 Total kinetic energy from orbitals= 8.357781135777D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 27004 in NPA, 35681 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -72.42868 2 P 1 S Cor( 2S) 1.99995 -11.72111 3 P 1 S Val( 3S) 0.75964 -0.38023 4 P 1 S Ryd( 4S) 0.00091 1.71500 5 P 1 S Ryd( 5S) 0.00000 1.90981 6 P 1 px Cor( 2p) 1.99999 -4.98010 7 P 1 px Val( 3p) 0.45248 -0.08489 8 P 1 px Ryd( 4p) 0.00973 0.29216 9 P 1 py Cor( 2p) 1.99999 -4.98010 10 P 1 py Val( 3p) 0.45248 -0.08489 11 P 1 py Ryd( 4p) 0.00973 0.29216 12 P 1 pz Cor( 2p) 1.99998 -4.97659 13 P 1 pz Val( 3p) 0.44719 -0.01853 14 P 1 pz Ryd( 4p) 0.00991 0.32334 15 P 1 dxy Ryd( 3d) 0.02054 0.80319 16 P 1 dxz Ryd( 3d) 0.02122 0.61225 17 P 1 dyz Ryd( 3d) 0.02122 0.61225 18 P 1 dx2y2 Ryd( 3d) 0.02054 0.80319 19 P 1 dz2 Ryd( 3d) 0.02670 0.98588 20 F 2 S Cor( 1S) 1.99997 -24.51809 21 F 2 S Val( 2S) 1.91752 -1.31975 22 F 2 S Ryd( 3S) 0.00021 2.44486 23 F 2 S Ryd( 4S) 0.00009 3.37949 24 F 2 px Val( 2p) 1.95260 -0.43863 25 F 2 px Ryd( 3p) 0.00019 1.28401 26 F 2 py Val( 2p) 1.95260 -0.43863 27 F 2 py Ryd( 3p) 0.00019 1.28401 28 F 2 pz Val( 2p) 1.73901 -0.47598 29 F 2 pz Ryd( 3p) 0.00032 1.69629 30 F 2 dxy Ryd( 3d) 0.00006 1.82268 31 F 2 dxz Ryd( 3d) 0.00201 1.94032 32 F 2 dyz Ryd( 3d) 0.00201 1.94032 33 F 2 dx2y2 Ryd( 3d) 0.00006 1.82268 34 F 2 dz2 Ryd( 3d) 0.00305 2.38703 35 F 3 S Cor( 1S) 1.99996 -24.55818 36 F 3 S Val( 2S) 1.91449 -1.35976 37 F 3 S Ryd( 3S) 0.00050 1.82358 38 F 3 S Ryd( 4S) 0.00009 3.94319 39 F 3 px Val( 2p) 1.91550 -0.47424 40 F 3 px Ryd( 3p) 0.00012 1.31694 41 F 3 py Val( 2p) 1.73131 -0.51794 42 F 3 py Ryd( 3p) 0.00033 1.69141 43 F 3 pz Val( 2p) 1.96543 -0.47296 44 F 3 pz Ryd( 3p) 0.00023 1.29715 45 F 3 dxy Ryd( 3d) 0.00239 1.92718 46 F 3 dxz Ryd( 3d) 0.00003 1.77158 47 F 3 dyz Ryd( 3d) 0.00210 1.92672 48 F 3 dx2y2 Ryd( 3d) 0.00242 2.21556 49 F 3 dz2 Ryd( 3d) 0.00108 1.93992 50 F 4 S Cor( 1S) 1.99996 -24.55818 51 F 4 S Val( 2S) 1.91449 -1.35976 52 F 4 S Ryd( 3S) 0.00050 1.82358 53 F 4 S Ryd( 4S) 0.00009 3.94319 54 F 4 px Val( 2p) 1.77736 -0.50702 55 F 4 px Ryd( 3p) 0.00028 1.59779 56 F 4 py Val( 2p) 1.86945 -0.48516 57 F 4 py Ryd( 3p) 0.00018 1.41056 58 F 4 pz Val( 2p) 1.96543 -0.47296 59 F 4 pz Ryd( 3p) 0.00023 1.29715 60 F 4 dxy Ryd( 3d) 0.00241 2.14347 61 F 4 dxz Ryd( 3d) 0.00158 1.88793 62 F 4 dyz Ryd( 3d) 0.00055 1.81037 63 F 4 dx2y2 Ryd( 3d) 0.00240 1.99928 64 F 4 dz2 Ryd( 3d) 0.00108 1.93992 65 F 5 S Cor( 1S) 1.99996 -24.55818 66 F 5 S Val( 2S) 1.91449 -1.35976 67 F 5 S Ryd( 3S) 0.00050 1.82358 68 F 5 S Ryd( 4S) 0.00009 3.94319 69 F 5 px Val( 2p) 1.77736 -0.50702 70 F 5 px Ryd( 3p) 0.00028 1.59779 71 F 5 py Val( 2p) 1.86945 -0.48516 72 F 5 py Ryd( 3p) 0.00018 1.41056 73 F 5 pz Val( 2p) 1.96543 -0.47296 74 F 5 pz Ryd( 3p) 0.00023 1.29715 75 F 5 dxy Ryd( 3d) 0.00241 2.14347 76 F 5 dxz Ryd( 3d) 0.00158 1.88793 77 F 5 dyz Ryd( 3d) 0.00055 1.81037 78 F 5 dx2y2 Ryd( 3d) 0.00240 1.99928 79 F 5 dz2 Ryd( 3d) 0.00108 1.93992 80 F 6 S Cor( 1S) 1.99997 -24.51809 81 F 6 S Val( 2S) 1.91752 -1.31975 82 F 6 S Ryd( 3S) 0.00021 2.44486 83 F 6 S Ryd( 4S) 0.00009 3.37949 84 F 6 px Val( 2p) 1.95260 -0.43863 85 F 6 px Ryd( 3p) 0.00019 1.28401 86 F 6 py Val( 2p) 1.95260 -0.43863 87 F 6 py Ryd( 3p) 0.00019 1.28401 88 F 6 pz Val( 2p) 1.73901 -0.47598 89 F 6 pz Ryd( 3p) 0.00032 1.69629 90 F 6 dxy Ryd( 3d) 0.00006 1.82268 91 F 6 dxz Ryd( 3d) 0.00201 1.94032 92 F 6 dyz Ryd( 3d) 0.00201 1.94032 93 F 6 dx2y2 Ryd( 3d) 0.00006 1.82268 94 F 6 dz2 Ryd( 3d) 0.00305 2.38703 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.74780 9.99992 2.11178 0.14051 12.25220 F 2 -0.56990 1.99997 7.56174 0.00820 9.56990 F 3 -0.53600 1.99996 7.52672 0.00931 9.53600 F 4 -0.53600 1.99996 7.52672 0.00931 9.53600 F 5 -0.53600 1.99996 7.52672 0.00931 9.53600 F 6 -0.56990 1.99997 7.56174 0.00820 9.56990 ======================================================================= * Total * 0.00000 19.99975 39.81542 0.18483 60.00000 Natural Population -------------------------------------------------------- Core 19.99975 ( 99.9988% of 20) Valence 39.81542 ( 99.5385% of 40) Natural Minimal Basis 59.81517 ( 99.6919% of 60) Natural Rydberg Basis 0.18483 ( 0.3081% 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( 1.92)2p( 5.64)3d( 0.01) F 3 [core]2S( 1.91)2p( 5.61)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 59.13731 0.86269 10 5 0 15 0 5 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99975 ( 99.999% of 20) Valence Lewis 39.13756 ( 97.844% of 40) ================== ============================ Total Lewis 59.13731 ( 98.562% of 60) ----------------------------------------------------- Valence non-Lewis 0.71716 ( 1.195% of 60) Rydberg non-Lewis 0.14553 ( 0.243% of 60) ================== ============================ Total non-Lewis 0.86269 ( 1.438% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92495) BD ( 1) P 1 - F 2 ( 14.19%) 0.3768* P 1 s( 18.88%)p 2.65( 50.00%)d 1.65( 31.12%) 0.0000 0.0000 -0.4343 0.0119 0.0016 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 ( 85.81%) 0.9263* F 2 s( 22.68%)p 3.40( 77.15%)d 0.01( 0.17%) 0.0000 -0.4762 0.0008 -0.0059 0.0000 0.0000 0.0000 0.0000 0.8783 -0.0097 0.0000 0.0000 0.0000 0.0000 -0.0411 2. (1.95240) BD ( 1) P 1 - F 3 ( 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 -0.0105 -0.0010 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 3 s( 22.95%)p 3.35( 76.85%)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 3. (1.95240) 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 -0.0105 -0.0010 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( 22.95%)p 3.35( 76.85%)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. (1.95240) 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 0.0105 0.0010 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( 22.95%)p 3.35( 76.85%)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. (1.92495) BD ( 1) P 1 - F 6 ( 14.19%) 0.3768* P 1 s( 18.88%)p 2.65( 50.00%)d 1.65( 31.12%) 0.0000 0.0000 0.4343 -0.0119 -0.0016 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 ( 85.81%) 0.9263* F 6 s( 22.68%)p 3.40( 77.15%)d 0.01( 0.17%) 0.0000 0.4762 -0.0008 0.0059 0.0000 0.0000 0.0000 0.0000 0.8783 -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. (1.99997) CR ( 1) F 2 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 12. (1.99996) CR ( 1) F 3 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 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. (1.99086) LP ( 1) F 2 s( 77.31%)p 0.29( 22.69%)d 0.00( 0.01%) -0.0001 0.8792 0.0002 -0.0027 0.0000 0.0000 0.0000 0.0000 0.4763 -0.0059 0.0000 0.0000 0.0000 0.0000 -0.0080 17. (1.95464) LP ( 2) F 2 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 18. (1.95464) LP ( 3) F 2 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 19. (1.99130) LP ( 1) F 3 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 0.4791 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.0040 20. (1.96752) LP ( 2) F 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0027 0.0000 0.0000 -0.0325 0.0000 0.0000 21. (1.91792) LP ( 3) F 3 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 -0.0349 0.0000 0.0000 0.0000 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 0.4149 -0.0047 -0.2396 0.0027 0.0000 0.0000 0.0070 0.0000 0.0000 -0.0040 0.0040 23. (1.96752) 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. (1.91792) 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 -0.4149 0.0047 -0.2396 0.0027 0.0000 0.0000 -0.0070 0.0000 0.0000 -0.0040 0.0040 26. (1.96752) 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. (1.91792) 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. (1.99086) LP ( 1) F 6 s( 77.31%)p 0.29( 22.69%)d 0.00( 0.01%) -0.0001 0.8792 0.0002 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.4763 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0080 29. (1.95464) 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. (1.95464) 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. (0.02122) 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. (0.02122) 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. (0.01064) 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( 72.01%)d 0.39( 27.99%) 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( 72.01%)d 0.39( 27.99%) 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 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0245 39. (0.00000) RY*( 9) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 40. (0.00038) RY*( 1) F 2 s( 53.55%)p 0.29( 15.70%)d 0.57( 30.75%) 0.0000 -0.0071 0.7313 0.0258 0.0000 0.0000 0.0000 0.0000 0.0173 -0.3959 0.0000 0.0000 0.0000 0.0000 0.5545 41. (0.00020) RY*( 2) F 2 s( 0.00%)p 1.00( 72.14%)d 0.39( 27.86%) 0.0000 0.0000 0.0000 0.0000 -0.0081 0.8493 0.0000 0.0000 0.0000 0.0000 -0.5072 -0.1460 0.0000 0.0000 0.0000 42. (0.00020) RY*( 3) F 2 s( 0.00%)p 1.00( 72.14%)d 0.39( 27.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.8493 0.0000 0.0000 0.0000 0.0000 -0.1460 -0.5072 0.0000 43. (0.00013) RY*( 4) F 2 s( 3.92%)p13.48( 52.88%)d11.01( 43.20%) 0.0000 -0.0080 -0.1119 0.1632 0.0000 0.0000 0.0000 0.0000 0.0357 0.7263 0.0000 0.0000 0.0000 0.0000 0.6573 44. (0.00001) RY*( 5) F 2 s( 45.88%)p 0.68( 31.34%)d 0.50( 22.78%) 45. (0.00001) RY*( 6) F 2 s( 0.00%)p 1.00( 26.29%)d 2.80( 73.71%) 46. (0.00002) RY*( 7) F 2 s( 0.00%)p 1.00( 1.67%)d58.98( 98.33%) 47. (0.00002) RY*( 8) F 2 s( 0.00%)p 1.00( 1.67%)d58.96( 98.33%) 48. (0.00001) RY*( 9) F 2 s( 0.00%)p 1.00( 26.29%)d 2.80( 73.71%) 49. (0.00001) RY*(10) F 2 s( 96.66%)p 0.00( 0.25%)d 0.03( 3.09%) 50. (0.00057) RY*( 1) F 3 s( 84.17%)p 0.10( 8.42%)d 0.09( 7.41%) 0.0000 0.0039 0.9157 0.0553 0.0000 0.0000 -0.0134 -0.2899 0.0000 0.0000 0.0000 0.0000 0.0000 0.2197 0.1608 51. (0.00023) RY*( 2) F 3 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 -0.2352 0.0000 0.0000 52. (0.00019) RY*( 3) F 3 s( 2.12%)p16.13( 34.25%)d29.96( 63.62%) 0.0000 -0.0094 0.0091 0.1451 0.0000 0.0000 0.0212 -0.5849 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3054 -0.7368 53. (0.00009) RY*( 4) F 3 s( 0.00%)p 1.00( 46.64%)d 1.14( 53.36%) 54. (0.00007) RY*( 5) F 3 s( 17.17%)p 3.31( 56.89%)d 1.51( 25.95%) 55. (0.00003) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 56. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 5.64%)d16.74( 94.36%) 57. (0.00002) RY*( 8) F 3 s( 92.53%)p 0.00( 0.45%)d 0.08( 7.02%) 58. (0.00001) RY*( 9) F 3 s( 4.03%)p 0.04( 0.18%)d23.78( 95.79%) 59. (0.00000) RY*(10) F 3 s( 0.00%)p 1.00( 53.48%)d 0.87( 46.52%) 60. (0.00057) RY*( 1) F 4 s( 84.17%)p 0.10( 8.42%)d 0.09( 7.41%) 0.0000 0.0039 0.9157 0.0553 -0.0116 -0.2511 0.0067 0.1450 0.0000 0.0000 0.1903 0.0000 0.0000 -0.1099 0.1608 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 -0.2037 0.1176 0.0000 0.0000 62. (0.00019) RY*( 3) F 4 s( 2.12%)p16.13( 34.25%)d29.96( 63.62%) 0.0000 -0.0094 0.0091 0.1451 0.0184 -0.5065 -0.0106 0.2924 0.0000 0.0000 -0.2645 0.0000 0.0000 0.1527 -0.7368 63. (0.00009) RY*( 4) F 4 s( 0.00%)p 1.00( 46.64%)d 1.14( 53.36%) 64. (0.00007) RY*( 5) F 4 s( 17.17%)p 3.31( 56.89%)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( 5.64%)d16.74( 94.36%) 67. (0.00002) RY*( 8) F 4 s( 90.60%)p 0.00( 0.28%)d 0.10( 9.12%) 68. (0.00000) RY*( 9) F 4 s( 3.15%)p 8.08( 25.42%)d22.71( 71.44%) 69. (0.00000) RY*(10) F 4 s( 2.81%)p10.11( 28.42%)d24.48( 68.77%) 70. (0.00057) RY*( 1) F 5 s( 84.17%)p 0.10( 8.42%)d 0.09( 7.41%) 0.0000 0.0039 0.9157 0.0553 0.0116 0.2511 0.0067 0.1450 0.0000 0.0000 -0.1903 0.0000 0.0000 -0.1099 0.1608 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 0.2037 0.1176 0.0000 0.0000 72. (0.00019) RY*( 3) F 5 s( 2.12%)p16.13( 34.25%)d29.96( 63.62%) 0.0000 -0.0094 0.0091 0.1451 -0.0184 0.5065 -0.0106 0.2924 0.0000 0.0000 0.2645 0.0000 0.0000 0.1527 -0.7368 73. (0.00009) RY*( 4) F 5 s( 0.00%)p 1.00( 46.64%)d 1.14( 53.36%) 74. (0.00007) RY*( 5) F 5 s( 17.17%)p 3.31( 56.89%)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( 5.64%)d16.74( 94.36%) 77. (0.00002) RY*( 8) F 5 s( 90.60%)p 0.00( 0.28%)d 0.10( 9.12%) 78. (0.00000) RY*( 9) F 5 s( 3.15%)p 8.08( 25.42%)d22.71( 71.44%) 79. (0.00000) RY*(10) F 5 s( 2.81%)p10.11( 28.42%)d24.48( 68.77%) 80. (0.00038) RY*( 1) F 6 s( 53.55%)p 0.29( 15.70%)d 0.57( 30.75%) 0.0000 -0.0071 0.7313 0.0258 0.0000 0.0000 0.0000 0.0000 -0.0173 0.3959 0.0000 0.0000 0.0000 0.0000 0.5545 81. (0.00020) RY*( 2) F 6 s( 0.00%)p 1.00( 72.14%)d 0.39( 27.86%) 0.0000 0.0000 0.0000 0.0000 -0.0081 0.8493 0.0000 0.0000 0.0000 0.0000 -0.5072 0.1460 0.0000 0.0000 0.0000 82. (0.00020) RY*( 3) F 6 s( 0.00%)p 1.00( 72.14%)d 0.39( 27.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.8493 0.0000 0.0000 0.0000 0.0000 0.1460 -0.5072 0.0000 83. (0.00013) RY*( 4) F 6 s( 3.92%)p13.48( 52.88%)d11.01( 43.20%) 0.0000 -0.0080 -0.1119 0.1632 0.0000 0.0000 0.0000 0.0000 -0.0357 -0.7263 0.0000 0.0000 0.0000 0.0000 0.6573 84. (0.00001) RY*( 5) F 6 s( 45.88%)p 0.68( 31.34%)d 0.50( 22.78%) 85. (0.00001) RY*( 6) F 6 s( 0.00%)p 1.00( 26.29%)d 2.80( 73.71%) 86. (0.00002) RY*( 7) F 6 s( 0.00%)p 1.00( 1.67%)d58.98( 98.33%) 87. (0.00002) RY*( 8) F 6 s( 0.00%)p 1.00( 1.67%)d58.96( 98.33%) 88. (0.00001) RY*( 9) F 6 s( 0.00%)p 1.00( 26.29%)d 2.80( 73.71%) 89. (0.00001) RY*(10) F 6 s( 96.66%)p 0.00( 0.25%)d 0.03( 3.09%) 90. (0.12049) BD*( 1) P 1 - F 2 ( 85.81%) 0.9263* P 1 s( 18.88%)p 2.65( 50.00%)d 1.65( 31.12%) 0.0000 0.0000 -0.4343 0.0119 0.0016 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 ( 14.19%) -0.3768* F 2 s( 22.68%)p 3.40( 77.15%)d 0.01( 0.17%) 0.0000 -0.4762 0.0008 -0.0059 0.0000 0.0000 0.0000 0.0000 0.8783 -0.0097 0.0000 0.0000 0.0000 0.0000 -0.0411 91. (0.15873) BD*( 1) P 1 - F 3 ( 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 -0.0105 -0.0010 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 3 s( 22.95%)p 3.35( 76.85%)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 92. (0.15873) 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 -0.0105 -0.0010 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( 22.95%)p 3.35( 76.85%)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. (0.15873) 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 0.0105 0.0010 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( 22.95%)p 3.35( 76.85%)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. (0.12049) BD*( 1) P 1 - F 6 ( 85.81%) 0.9263* P 1 s( 18.88%)p 2.65( 50.00%)d 1.65( 31.12%) 0.0000 0.0000 0.4343 -0.0119 -0.0016 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 ( 14.19%) -0.3768* F 6 s( 22.68%)p 3.40( 77.15%)d 0.01( 0.17%) 0.0000 0.4762 -0.0008 0.0059 0.0000 0.0000 0.0000 0.0000 0.8783 -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 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 20. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 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 / 90. BD*( 1) P 1 - F 2 1.08 1.25 0.033 1. BD ( 1) P 1 - F 2 / 91. BD*( 1) P 1 - F 3 21.51 1.07 0.138 1. BD ( 1) P 1 - F 2 / 92. BD*( 1) P 1 - F 4 21.51 1.07 0.138 1. BD ( 1) P 1 - F 2 / 93. BD*( 1) P 1 - F 5 21.51 1.07 0.138 1. BD ( 1) P 1 - F 2 / 94. BD*( 1) P 1 - F 6 21.36 1.25 0.148 2. BD ( 1) P 1 - F 3 / 90. BD*( 1) P 1 - F 2 23.12 1.33 0.159 2. BD ( 1) P 1 - F 3 / 94. BD*( 1) P 1 - F 6 23.12 1.33 0.159 3. BD ( 1) P 1 - F 4 / 90. BD*( 1) P 1 - F 2 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 / 90. BD*( 1) P 1 - F 2 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 21.36 1.25 0.148 5. BD ( 1) P 1 - F 6 / 91. BD*( 1) P 1 - F 3 21.51 1.07 0.138 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 0.89 12.12 0.096 7. CR ( 2) P 1 / 91. BD*( 1) P 1 - F 3 0.71 11.93 0.086 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 / 35. RY*( 5) P 1 0.73 24.83 0.120 11. CR ( 1) F 2 / 94. BD*( 1) P 1 - F 6 2.37 24.91 0.224 12. CR ( 1) F 3 / 32. RY*( 2) P 1 0.70 25.16 0.120 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 / 90. BD*( 1) P 1 - F 2 2.37 24.91 0.224 16. LP ( 1) F 2 / 35. RY*( 5) P 1 2.59 1.41 0.054 16. LP ( 1) F 2 / 91. BD*( 1) P 1 - F 3 0.69 1.31 0.028 16. LP ( 1) F 2 / 92. BD*( 1) P 1 - F 4 0.69 1.31 0.028 16. LP ( 1) F 2 / 93. BD*( 1) P 1 - F 5 0.69 1.31 0.028 16. LP ( 1) F 2 / 94. BD*( 1) P 1 - F 6 7.58 1.49 0.098 17. LP ( 2) F 2 / 34. RY*( 4) P 1 4.54 1.05 0.062 17. LP ( 2) F 2 / 92. BD*( 1) P 1 - F 4 5.47 0.65 0.055 17. LP ( 2) F 2 / 93. BD*( 1) P 1 - F 5 5.47 0.65 0.055 18. LP ( 3) F 2 / 33. RY*( 3) P 1 4.54 1.05 0.062 18. LP ( 3) F 2 / 91. BD*( 1) P 1 - F 3 7.30 0.65 0.063 18. LP ( 3) F 2 / 92. BD*( 1) P 1 - F 4 1.82 0.65 0.032 18. LP ( 3) F 2 / 93. BD*( 1) P 1 - F 5 1.82 0.65 0.032 19. LP ( 1) F 3 / 32. RY*( 2) P 1 0.83 1.73 0.034 19. LP ( 1) F 3 / 36. RY*( 6) P 1 1.27 1.56 0.040 19. LP ( 1) F 3 / 90. BD*( 1) P 1 - F 2 0.70 1.53 0.030 19. LP ( 1) F 3 / 92. BD*( 1) P 1 - F 4 1.30 1.34 0.039 19. LP ( 1) F 3 / 93. BD*( 1) P 1 - F 5 1.30 1.34 0.039 19. LP ( 1) F 3 / 94. BD*( 1) P 1 - F 6 0.70 1.53 0.030 20. LP ( 2) F 3 / 33. RY*( 3) P 1 4.19 1.09 0.060 20. LP ( 2) F 3 / 90. BD*( 1) P 1 - F 2 4.74 0.87 0.059 20. LP ( 2) F 3 / 94. BD*( 1) P 1 - F 6 4.74 0.87 0.059 21. LP ( 3) F 3 / 31. RY*( 1) P 1 5.23 1.07 0.068 21. LP ( 3) F 3 / 37. RY*( 7) P 1 0.69 0.91 0.023 21. LP ( 3) F 3 / 92. BD*( 1) P 1 - F 4 8.99 0.69 0.072 21. LP ( 3) F 3 / 93. BD*( 1) P 1 - F 5 8.99 0.69 0.072 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 0.70 1.53 0.030 22. LP ( 1) F 4 / 91. BD*( 1) P 1 - F 3 1.30 1.34 0.039 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 / 90. BD*( 1) P 1 - F 2 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 / 91. BD*( 1) P 1 - F 3 8.99 0.69 0.072 24. LP ( 3) F 4 / 93. BD*( 1) P 1 - F 5 8.99 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 0.70 1.53 0.030 25. LP ( 1) F 5 / 91. BD*( 1) P 1 - F 3 1.30 1.34 0.039 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 / 90. BD*( 1) P 1 - F 2 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 / 91. BD*( 1) P 1 - F 3 8.99 0.69 0.072 27. LP ( 3) F 5 / 92. BD*( 1) P 1 - F 4 8.99 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 7.58 1.49 0.098 28. LP ( 1) F 6 / 91. BD*( 1) P 1 - F 3 0.69 1.31 0.028 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 4.54 1.05 0.062 29. LP ( 2) F 6 / 92. BD*( 1) P 1 - F 4 5.47 0.65 0.055 29. LP ( 2) F 6 / 93. BD*( 1) P 1 - F 5 5.47 0.65 0.055 30. LP ( 3) F 6 / 33. RY*( 3) P 1 4.54 1.05 0.062 30. LP ( 3) F 6 / 91. BD*( 1) P 1 - F 3 7.30 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 / 43. RY*( 4) F 2 0.79 1.06 0.106 91. BD*( 1) P 1 - F 3 / 32. RY*( 2) P 1 15.66 0.39 0.220 91. BD*( 1) P 1 - F 3 / 36. RY*( 6) P 1 1.96 0.22 0.065 91. BD*( 1) P 1 - F 3 / 50. RY*( 1) F 3 0.58 1.59 0.096 91. BD*( 1) P 1 - F 3 / 90. BD*( 1) P 1 - F 2 27.88 0.18 0.171 91. BD*( 1) P 1 - F 3 / 94. BD*( 1) P 1 - F 6 27.88 0.18 0.171 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 / 90. BD*( 1) P 1 - F 2 27.88 0.18 0.171 92. BD*( 1) P 1 - F 4 / 94. BD*( 1) P 1 - F 6 27.88 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 / 90. BD*( 1) P 1 - F 2 27.88 0.18 0.171 93. BD*( 1) P 1 - F 5 / 94. BD*( 1) P 1 - F 6 27.88 0.18 0.171 94. BD*( 1) P 1 - F 6 / 83. RY*( 4) F 6 0.79 1.06 0.106 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5P) 1. BD ( 1) P 1 - F 2 1.92495 -0.85504 91(g),92(g),93(g),94(g) 90(g) 2. BD ( 1) P 1 - F 3 1.95240 -0.93511 90(g),94(g) 3. BD ( 1) P 1 - F 4 1.95240 -0.93511 90(g),94(g) 4. BD ( 1) P 1 - F 5 1.95240 -0.93511 90(g),94(g) 5. BD ( 1) P 1 - F 6 1.92495 -0.85504 91(g),92(g),93(g),90(g) 94(g) 6. CR ( 1) P 1 2.00000 -72.42868 7. CR ( 2) P 1 1.99995 -11.72109 90(g),94(g),91(g),92(g) 93(g) 8. CR ( 3) P 1 1.99999 -4.98010 9. CR ( 4) P 1 1.99999 -4.98010 10. CR ( 5) P 1 1.99999 -4.97659 11. CR ( 1) F 2 1.99997 -24.51849 94(v),35(v) 12. CR ( 1) F 3 1.99996 -24.55861 32(v) 13. CR ( 1) F 4 1.99996 -24.55861 31(v) 14. CR ( 1) F 5 1.99996 -24.55861 31(v) 15. CR ( 1) F 6 1.99997 -24.51849 90(v),35(v) 16. LP ( 1) F 2 1.99086 -1.09722 94(v),35(v),91(v),92(v) 93(v) 17. LP ( 2) F 2 1.95464 -0.44018 92(v),93(v),34(v) 18. LP ( 3) F 2 1.95464 -0.44018 91(v),33(v),92(v),93(v) 19. LP ( 1) F 3 1.99130 -1.13068 92(v),93(v),36(v),32(v) 90(v),94(v) 20. LP ( 2) F 3 1.96752 -0.47460 90(v),94(v),33(v) 21. LP ( 3) F 3 1.91792 -0.47610 92(v),93(v),31(v),37(v) 22. LP ( 1) F 4 1.99130 -1.13068 91(v),93(v),37(v),90(v) 94(v),31(v) 23. LP ( 2) F 4 1.96752 -0.47460 90(v),94(v),34(v),33(v) 24. LP ( 3) F 4 1.91792 -0.47610 91(v),93(v),32(v),31(v) 36(v) 25. LP ( 1) F 5 1.99130 -1.13068 91(v),92(v),37(v),90(v) 94(v),31(v) 26. LP ( 2) F 5 1.96752 -0.47460 90(v),94(v),34(v),33(v) 27. LP ( 3) F 5 1.91792 -0.47610 91(v),92(v),32(v),31(v) 36(v) 28. LP ( 1) F 6 1.99086 -1.09722 90(v),35(v),91(v),92(v) 93(v) 29. LP ( 2) F 6 1.95464 -0.44018 92(v),93(v),34(v) 30. LP ( 3) F 6 1.95464 -0.44018 91(v),33(v),92(v),93(v) 31. RY*( 1) P 1 0.03971 0.59696 32. RY*( 2) P 1 0.03971 0.59696 33. RY*( 3) P 1 0.02122 0.61225 34. RY*( 4) P 1 0.02122 0.61225 35. RY*( 5) P 1 0.01064 0.31460 36. RY*( 6) P 1 0.00323 0.43067 37. RY*( 7) P 1 0.00323 0.43067 38. RY*( 8) P 1 0.00091 1.72514 39. RY*( 9) P 1 0.00000 1.90168 40. RY*( 1) F 2 0.00038 2.74778 41. RY*( 2) F 2 0.00020 1.47418 42. RY*( 3) F 2 0.00020 1.47418 43. RY*( 4) F 2 0.00013 1.45942 44. RY*( 5) F 2 0.00001 2.57004 45. RY*( 6) F 2 0.00001 1.66982 46. RY*( 7) F 2 0.00002 1.90456 47. RY*( 8) F 2 0.00002 1.90456 48. RY*( 9) F 2 0.00001 1.66983 49. RY*( 10) F 2 0.00001 3.13305 50. RY*( 1) F 3 0.00057 1.80256 51. RY*( 2) F 3 0.00023 1.38403 52. RY*( 3) F 3 0.00019 2.29118 53. RY*( 4) F 3 0.00009 1.77991 54. RY*( 5) F 3 0.00007 1.65087 55. RY*( 6) F 3 0.00003 1.77158 56. RY*( 7) F 3 0.00001 1.84148 57. RY*( 8) F 3 0.00002 3.71118 58. RY*( 9) F 3 0.00001 2.16125 59. RY*( 10) F 3 0.00000 1.46608 60. RY*( 1) F 4 0.00057 1.80256 61. RY*( 2) F 4 0.00023 1.38403 62. RY*( 3) F 4 0.00019 2.29118 63. RY*( 4) F 4 0.00009 1.77991 64. RY*( 5) F 4 0.00007 1.65087 65. RY*( 6) F 4 0.00003 1.77158 66. RY*( 7) F 4 0.00001 1.84148 67. RY*( 8) F 4 0.00002 3.79076 68. RY*( 9) F 4 0.00000 1.79125 69. RY*( 10) F 4 0.00000 1.75650 70. RY*( 1) F 5 0.00057 1.80256 71. RY*( 2) F 5 0.00023 1.38403 72. RY*( 3) F 5 0.00019 2.29118 73. RY*( 4) F 5 0.00009 1.77991 74. RY*( 5) F 5 0.00007 1.65087 75. RY*( 6) F 5 0.00003 1.77158 76. RY*( 7) F 5 0.00001 1.84148 77. RY*( 8) F 5 0.00002 3.79076 78. RY*( 9) F 5 0.00000 1.79125 79. RY*( 10) F 5 0.00000 1.75650 80. RY*( 1) F 6 0.00038 2.74778 81. RY*( 2) F 6 0.00020 1.47418 82. RY*( 3) F 6 0.00020 1.47418 83. RY*( 4) F 6 0.00013 1.45942 84. RY*( 5) F 6 0.00001 2.57004 85. RY*( 6) F 6 0.00001 1.66982 86. RY*( 7) F 6 0.00002 1.90456 87. RY*( 8) F 6 0.00002 1.90456 88. RY*( 9) F 6 0.00001 1.66983 89. RY*( 10) F 6 0.00001 3.13305 90. BD*( 1) P 1 - F 2 0.12049 0.39542 94(g),91(g),92(g),93(g) 35(g),43(g) 91. BD*( 1) P 1 - F 3 0.15873 0.21090 93(g),92(g),90(g),94(g) 32(g),36(g),50(g) 92. BD*( 1) P 1 - F 4 0.15873 0.21090 93(g),91(g),90(g),94(g) 31(g),32(g),37(g),60(g) 93. BD*( 1) P 1 - F 5 0.15873 0.21090 92(g),91(g),90(g),94(g) 31(g),32(g),37(g),70(g) 94. BD*( 1) P 1 - F 6 0.12049 0.39542 90(g),91(g),92(g),93(g) 35(g),83(g) ------------------------------- Total Lewis 59.13731 ( 98.5622%) Valence non-Lewis 0.71716 ( 1.1953%) Rydberg non-Lewis 0.14553 ( 0.2425%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-004|FOpt|RB3LYP|6-31G(d,p)|F5P1|CD16 18|01-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine pop=(full,nbo)||Title Card Required||0,1|P,0.1547987 6,-0.23219814,0.|F,0.15479876,-0.23219814,1.5965636198|F,1.7241796321, -0.2321981409,0.|F,-0.6298916768,-1.591321843,0.|F,-0.6298916753,1.126 9255639,0.|F,0.15479876,-0.23219814,-1.5965636198||Version=EM64W-G09Re vD.01|State=1-A1'|HF=-840.676346|RMSD=4.371e-009|RMSF=1.018e-004|Dipol e=0.,0.,0.|Quadrupole=0.8202217,0.8202217,-1.6404434,0.,0.,0.|PG=D03H [O(P1),C3(F1.F1),3C2(F1)]||@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 01 00:25:38 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\Users\cd1618\OneDrive - Imperial College London\cd1618PF5output.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.15479876,-0.23219814,0. F,0,0.15479876,-0.23219814,1.5965636198 F,0,1.7241796321,-0.2321981409,0. F,0,-0.6298916768,-1.591321843,0. F,0,-0.6298916753,1.1269255639,0. F,0,0.15479876,-0.23219814,-1.5965636198 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5966 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5694 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5694 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5694 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.5966 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 90.0 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 120.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 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(2,1,6,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(2,1,6,3,-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) -90.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,6,4) 120.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -120.0 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 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 0.154799 -0.232198 0.000000 2 9 0 0.154799 -0.232198 1.596564 3 9 0 1.724180 -0.232198 0.000000 4 9 0 -0.629892 -1.591322 0.000000 5 9 0 -0.629892 1.126926 0.000000 6 9 0 0.154799 -0.232198 -1.596564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.596564 0.000000 3 F 1.569381 2.238743 0.000000 4 F 1.569381 2.238743 2.718247 0.000000 5 F 1.569381 2.238743 2.718247 2.718247 0.000000 6 F 1.596564 3.193127 2.238743 2.238743 2.238743 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 0.000000 1.596564 3 9 0 0.000000 1.569381 0.000000 4 9 0 1.359124 -0.784690 0.000000 5 9 0 -1.359124 -0.784690 0.000000 6 9 0 0.000000 0.000000 -1.596564 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6001627 3.0254462 3.0254462 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 401.6590761634 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= 5.09D-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\cd1618\OneDrive - Imperial College London\cd1618PF5output.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=12585314. 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) = -840.676346008 A.U. after 1 cycles NFock= 1 Conv=0.89D-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 fname=C:\Users\cd1618\OneDrive - Imperial College London\cd1618PF5output.chk fd = -1 open-new-file