Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12504. 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=\\icnas4.cc.ic.ac.uk\aj3318\Desktop\1styearlab\aj3318_pf5_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- pf5 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -0.13561 -0.597 0.74691 F -0.95061 0.81462 0.74691 F 1.49439 -0.597 0.74691 F -0.13561 -0.597 -0.88309 F -0.95061 -2.00862 0.74691 F -0.13561 -0.597 2.37691 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 120.0 estimate D2E/DX2 ! ! A7 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A10 L(4,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(4,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,6,3) -120.0 estimate D2E/DX2 ! ! D4 D(2,1,5,4) 90.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 120.0 estimate D2E/DX2 ! ! D6 D(3,1,5,4) -90.0 estimate D2E/DX2 ! ! D7 D(3,1,6,5) -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 -0.135613 -0.596997 0.746911 2 9 0 -0.950613 0.814624 0.746911 3 9 0 1.494387 -0.596997 0.746911 4 9 0 -0.135613 -0.596997 -0.883089 5 9 0 -0.950613 -2.008619 0.746911 6 9 0 -0.135613 -0.596997 2.376911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.630000 0.000000 3 F 1.630000 2.823243 0.000000 4 F 1.630000 2.305168 2.305168 0.000000 5 F 1.630000 2.823243 2.823243 2.305168 0.000000 6 F 1.630000 2.305168 2.305168 3.260000 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 1.630000 0.000000 3 9 0 -1.411621 -0.815000 0.000000 4 9 0 0.000000 0.000000 1.630000 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 389.3997597128 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) = -840.667083595 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 1.46247 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 -0.00002 0.81075 0.00000 0.57323 0.00000 21 2S -0.00013 0.01587 0.00000 0.01087 0.00000 22 2PX 0.00000 0.00000 0.00006 0.00000 0.00000 23 2PY 0.00009 -0.00056 0.00000 -0.00036 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 25 3S 0.00080 0.01281 0.00000 0.01022 0.00000 26 3PX 0.00000 0.00000 -0.00023 0.00000 0.00000 27 3PY -0.00033 0.00042 0.00000 -0.00007 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 29 4XX -0.00004 -0.00665 0.00000 -0.00494 0.00000 30 4YY -0.00034 -0.00702 0.00000 -0.00506 0.00000 31 4ZZ -0.00007 -0.00667 0.00000 -0.00493 0.00000 32 4XY 0.00000 0.00000 0.00007 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 35 3 F 1S -0.00002 -0.40538 0.70213 0.57323 0.00000 36 2S -0.00013 -0.00793 0.01374 0.01087 0.00000 37 2PX -0.00008 -0.00022 0.00043 0.00031 0.00000 38 2PY -0.00005 -0.00018 0.00022 0.00018 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 40 3S 0.00080 -0.00641 0.01109 0.01022 0.00000 41 3PX 0.00028 0.00008 -0.00037 0.00006 0.00000 42 3PY 0.00016 0.00028 -0.00008 0.00004 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 44 4XX -0.00027 0.00342 -0.00603 -0.00503 0.00000 45 4YY -0.00012 0.00342 -0.00582 -0.00497 0.00000 46 4ZZ -0.00007 0.00334 -0.00578 -0.00493 0.00000 47 4XY -0.00015 0.00012 -0.00014 -0.00006 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 50 4 F 1S 0.00000 0.00000 0.00000 -0.00001 0.70204 51 2S -0.00002 0.00000 0.00000 -0.00027 0.01322 52 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 53 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 54 2PZ 0.00007 0.00000 0.00000 -0.00002 -0.00044 55 3S 0.00045 0.00000 0.00000 0.00124 0.01287 56 3PX 0.00000 0.00000 0.00007 0.00000 0.00000 57 3PY 0.00000 -0.00007 0.00000 0.00000 0.00000 58 3PZ -0.00027 0.00000 0.00000 -0.00004 0.00003 59 4XX 0.00005 0.00007 0.00000 -0.00025 -0.00617 60 4YY 0.00005 -0.00007 0.00000 -0.00025 -0.00617 61 4ZZ -0.00024 0.00000 0.00000 -0.00028 -0.00629 62 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00014 0.00000 0.00000 64 4YZ 0.00000 0.00014 0.00000 0.00000 0.00000 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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0.00043 0.00270 76 4ZZ 0.00000 0.00000 0.00000 0.00038 0.00037 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 F 1S 0.00000 0.00000 0.00001 0.00000 0.00000 81 2S -0.00013 -0.00004 -0.00014 0.00000 0.00000 82 2PX -0.00020 -0.00021 -0.00024 0.00000 0.00000 83 2PY -0.00021 0.00001 -0.00008 0.00000 0.00000 84 2PZ -0.00065 -0.00022 -0.00034 0.00000 0.00000 85 3S -0.00045 -0.00015 -0.00412 -0.00001 0.00001 86 3PX -0.00101 -0.00168 -0.00070 -0.00007 -0.00004 87 3PY -0.00168 -0.00010 -0.00023 -0.00006 0.00000 88 3PZ -0.00431 -0.00144 -0.00283 -0.00011 -0.00005 89 4XX -0.00004 0.00002 0.00031 0.00000 0.00000 90 4YY -0.00001 -0.00001 0.00011 0.00000 0.00000 91 4ZZ -0.00005 -0.00002 -0.00004 0.00000 0.00000 92 4XY 0.00002 0.00000 0.00007 0.00000 0.00000 93 4XZ -0.00003 -0.00004 0.00011 0.00000 0.00000 94 4YZ -0.00004 0.00000 0.00004 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00114 77 4XY 0.00000 0.00132 78 4XZ 0.00000 0.00000 0.00122 79 4YZ 0.00000 0.00000 0.00000 0.00043 80 6 F 1S 0.00000 0.00000 0.00000 0.00000 2.08432 81 2S 0.00000 0.00000 0.00000 0.00000 -0.05221 82 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00005 -0.00001 -0.00008 -0.00003 -0.03718 86 3PX 0.00020 -0.00004 0.00006 0.00007 0.00000 87 3PY 0.00007 0.00000 0.00007 0.00000 0.00000 88 3PZ -0.00001 -0.00002 -0.00003 -0.00001 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00048 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00048 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00065 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 81 82 83 84 85 81 2S 0.56589 82 2PX 0.00000 0.85780 83 2PY 0.00000 0.00000 0.85780 84 2PZ 0.00000 0.00000 0.00000 0.68101 85 3S 0.42241 0.00000 0.00000 0.00000 0.58700 86 3PX 0.00000 0.30095 0.00000 0.00000 0.00000 87 3PY 0.00000 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 1.99312 21 2S 0.96460 22 2PX 1.13779 23 2PY 0.95578 24 2PZ 1.19525 25 3S 0.93095 26 3PX 0.73381 27 3PY 0.56424 28 3PZ 0.73797 29 4XX 0.01224 30 4YY 0.04343 31 4ZZ 0.01005 32 4XY 0.00402 33 4XZ 0.00014 34 4YZ 0.00334 35 3 F 1S 1.99312 36 2S 0.96460 37 2PX 1.00128 38 2PY 1.09228 39 2PZ 1.19525 40 3S 0.93095 41 3PX 0.60663 42 3PY 0.69142 43 3PZ 0.73797 44 4XX 0.03517 45 4YY 0.01957 46 4ZZ 0.01005 47 4XY 0.00496 48 4XZ 0.00254 49 4YZ 0.00094 50 4 F 1S 1.99307 51 2S 0.96110 52 2PX 1.16883 53 2PY 1.16883 54 2PZ 0.96374 55 3S 0.92622 56 3PX 0.74903 57 3PY 0.74903 58 3PZ 0.56944 59 4XX 0.01209 60 4YY 0.01209 61 4ZZ 0.04316 62 4XY 0.00034 63 4XZ 0.00332 64 4YZ 0.00332 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 0.290811 0.290811 0.288110 0.290811 0.288110 2 F 0.290811 9.059633 -0.003945 -0.027920 -0.003945 -0.027920 3 F 0.290811 -0.003945 9.059633 -0.027920 -0.003945 -0.027920 4 F 0.288110 -0.027920 -0.027920 9.119533 -0.027920 -0.000264 5 F 0.290811 -0.003945 -0.003945 -0.027920 9.059633 -0.027920 6 F 0.288110 -0.027920 -0.027920 -0.000264 -0.027920 9.119533 Mulliken charges: 1 1 P 1.507381 2 F -0.286715 3 F -0.286715 4 F -0.323618 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 -0.286715 3 F -0.286715 4 F -0.323618 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= 3.893997597128D+02 E-N=-2.777932805489D+03 KE= 8.352581355299D+02 Symmetry A1 KE= 5.496298655429D+02 Symmetry A2 KE= 1.272632036357D+01 Symmetry B1 KE= 1.363731248186D+02 Symmetry B2 KE= 1.365288248048D+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= 8.352581355299D+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: pf5 optimisation Storage needed: 27004 in NPA, 35681 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 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 -24.56870 21 F 2 S Val( 2S) 1.92579 -1.34913 22 F 2 S Ryd( 3S) 0.00057 1.73120 23 F 2 S Ryd( 4S) 0.00007 3.88958 24 F 2 px Val( 2p) 1.91980 -0.46630 25 F 2 px Ryd( 3p) 0.00009 1.30204 26 F 2 py Val( 2p) 1.70531 -0.50315 27 F 2 py Ryd( 3p) 0.00023 1.65902 28 F 2 pz Val( 2p) 1.96735 -0.46522 29 F 2 pz Ryd( 3p) 0.00025 1.28357 30 F 2 dxy Ryd( 3d) 0.00208 1.89270 31 F 2 dxz Ryd( 3d) 0.00003 1.77879 32 F 2 dyz Ryd( 3d) 0.00183 1.89487 33 F 2 dx2y2 Ryd( 3d) 0.00202 2.16907 34 F 2 dz2 Ryd( 3d) 0.00090 1.92346 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) 1.75893 -0.49394 40 F 3 px Ryd( 3p) 0.00019 1.56977 41 F 3 py Val( 2p) 1.86618 -0.47551 42 F 3 py Ryd( 3p) 0.00012 1.39128 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) 0.00203 2.09998 46 F 3 dxz Ryd( 3d) 0.00138 1.86585 47 F 3 dyz Ryd( 3d) 0.00048 1.80781 48 F 3 dx2y2 Ryd( 3d) 0.00206 1.96179 49 F 3 dz2 Ryd( 3d) 0.00090 1.92346 50 F 4 S Cor( 1S) 1.99997 -24.53184 51 F 4 S Val( 2S) 1.92337 -1.32405 52 F 4 S Ryd( 3S) 0.00019 2.11862 53 F 4 S Ryd( 4S) 0.00009 3.63031 54 F 4 px Val( 2p) 1.95138 -0.44161 55 F 4 px Ryd( 3p) 0.00020 1.27036 56 F 4 py Val( 2p) 1.95138 -0.44161 57 F 4 py Ryd( 3p) 0.00020 1.27036 58 F 4 pz Val( 2p) 1.71922 -0.47711 59 F 4 pz Ryd( 3p) 0.00022 1.67073 60 F 4 dxy Ryd( 3d) 0.00006 1.81569 61 F 4 dxz Ryd( 3d) 0.00186 1.91365 62 F 4 dyz Ryd( 3d) 0.00186 1.91365 63 F 4 dx2y2 Ryd( 3d) 0.00006 1.81569 64 F 4 dz2 Ryd( 3d) 0.00280 2.33945 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 -0.52630 1.99997 7.51825 0.00807 9.52630 F 3 -0.52630 1.99997 7.51825 0.00807 9.52630 F 4 -0.55286 1.99997 7.54536 0.00753 9.55286 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( 1.93)2p( 5.59)3d( 0.01) F 3 [core]2S( 1.93)2p( 5.59)3d( 0.01) F 4 [core]2S( 1.92)2p( 5.62)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. (1.94471) BD ( 1) P 1 - F 2 ( 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 2 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 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 -0.6982 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 3 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 3. (1.91708) BD ( 1) P 1 - F 4 ( 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 4 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 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. (1.99111) LP ( 1) F 2 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 17. (1.96914) 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 0.0000 0.0000 0.0000 0.0000 0.9995 0.0016 0.0000 0.0000 -0.0302 0.0000 0.0000 18. (1.92190) LP ( 3) F 2 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 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 -0.3744 0.0043 -0.2161 0.0025 0.0000 0.0000 -0.0048 0.0000 0.0000 -0.0028 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 0.0261 0.0151 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 -0.4997 -0.0026 0.8656 0.0046 0.0000 0.0000 0.0163 0.0000 0.0000 -0.0283 0.0000 22. (1.98986) LP ( 1) F 4 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 23. (1.95325) LP ( 2) F 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0038 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0307 0.0000 0.0000 0.0000 24. (1.95325) LP ( 3) F 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0038 0.0000 0.0000 0.0000 0.0000 -0.0307 0.0009 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. (0.00061) RY*( 1) F 2 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 41. (0.00028) RY*( 2) F 2 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 42. (0.00014) RY*( 3) F 2 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 43. (0.00007) RY*( 4) F 2 s( 0.00%)p 1.00( 52.43%)d 0.91( 47.57%) 44. (0.00005) RY*( 5) F 2 s( 19.15%)p 2.85( 54.58%)d 1.37( 26.27%) 45. (0.00003) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00001) RY*( 7) F 2 s( 0.00%)p 1.00( 10.76%)d 8.30( 89.24%) 47. (0.00001) RY*( 8) F 2 s( 87.83%)p 0.03( 2.90%)d 0.11( 9.27%) 48. (0.00000) RY*( 9) F 2 s( 3.63%)p 0.39( 1.43%)d26.15( 94.94%) 49. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 47.67%)d 1.10( 52.33%) 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 0.0075 0.2247 0.0043 0.1297 0.0000 0.0000 -0.1633 0.0000 0.0000 -0.0943 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 0.2828 0.1633 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 -0.0170 0.5085 -0.0098 0.2936 0.0000 0.0000 0.2306 0.0000 0.0000 0.1331 -0.7532 53. (0.00006) RY*( 4) F 3 s( 13.26%)p 4.07( 53.92%)d 2.48( 32.82%) 54. (0.00006) RY*( 5) F 3 s( 5.89%)p 9.02( 53.09%)d 6.97( 41.02%) 55. (0.00002) RY*( 6) F 3 s( 0.00%)p 1.00( 8.29%)d11.06( 91.71%) 56. (0.00002) RY*( 7) F 3 s( 0.00%)p 1.00( 2.46%)d39.59( 97.54%) 57. (0.00000) RY*( 8) F 3 s( 3.83%)p 1.77( 6.79%)d23.31( 89.38%) 58. (0.00001) RY*( 9) F 3 s( 87.34%)p 0.04( 3.40%)d 0.11( 9.26%) 59. (0.00000) RY*(10) F 3 s( 0.29%)p99.99( 41.81%)d99.99( 57.90%) 60. (0.00031) RY*( 1) F 4 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 61. (0.00022) RY*( 2) F 4 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 62. (0.00022) RY*( 3) F 4 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 63. (0.00009) RY*( 4) F 4 s( 5.95%)p 7.91( 47.04%)d 7.91( 47.02%) 64. (0.00002) RY*( 5) F 4 s( 0.00%)p 1.00( 2.56%)d38.11( 97.44%) 65. (0.00001) RY*( 6) F 4 s( 0.00%)p 1.00( 21.39%)d 3.67( 78.61%) 66. (0.00002) RY*( 7) F 4 s( 93.54%)p 0.00( 0.01%)d 0.07( 6.45%) 67. (0.00001) RY*( 8) F 4 s( 0.00%)p 1.00( 4.18%)d22.94( 95.82%) 68. (0.00001) RY*( 9) F 4 s( 0.00%)p 1.00( 19.77%)d 4.06( 80.23%) 69. (0.00000) RY*(10) F 4 s( 42.23%)p 0.92( 38.96%)d 0.45( 18.81%) 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. (0.16678) BD*( 1) P 1 - F 2 ( 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 2 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 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 -0.6982 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 3 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 92. (0.12830) BD*( 1) P 1 - F 4 ( 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 4 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 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 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 3) F 3 -- -- 90.0 120.0 -- -- -- -- 23. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 24. LP ( 3) F 4 -- -- 90.0 90.0 -- -- -- -- 26. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 27. LP ( 3) F 5 -- -- 90.0 60.0 -- -- -- -- 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 / 92. BD*( 1) P 1 - F 4 24.14 1.20 0.154 1. BD ( 1) P 1 - F 2 / 94. BD*( 1) P 1 - F 6 24.14 1.20 0.154 2. BD ( 1) P 1 - F 3 / 92. BD*( 1) P 1 - F 4 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 22.64 0.96 0.135 3. BD ( 1) P 1 - F 4 / 91. BD*( 1) P 1 - F 3 22.64 0.96 0.135 3. BD ( 1) P 1 - F 4 / 92. BD*( 1) P 1 - F 4 1.33 1.16 0.035 3. BD ( 1) P 1 - F 4 / 93. BD*( 1) P 1 - F 5 22.64 0.96 0.135 3. BD ( 1) P 1 - F 4 / 94. BD*( 1) P 1 - F 6 19.29 1.16 0.135 4. BD ( 1) P 1 - F 5 / 92. BD*( 1) P 1 - F 4 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 22.64 0.96 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 19.29 1.16 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 0.69 12.63 0.087 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 0.76 12.82 0.091 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 / 32. RY*( 2) P 1 0.62 25.11 0.113 13. CR ( 1) F 4 / 35. RY*( 5) P 1 0.76 24.85 0.123 13. CR ( 1) F 4 / 94. BD*( 1) P 1 - F 6 2.08 24.87 0.210 15. CR ( 1) F 6 / 35. RY*( 5) P 1 0.76 24.85 0.123 15. CR ( 1) F 6 / 92. BD*( 1) P 1 - F 4 2.08 24.87 0.210 16. LP ( 1) F 2 / 32. RY*( 2) P 1 0.81 1.70 0.033 16. LP ( 1) F 2 / 36. RY*( 6) P 1 1.37 1.61 0.042 16. LP ( 1) F 2 / 91. BD*( 1) P 1 - F 3 1.14 1.30 0.036 16. LP ( 1) F 2 / 92. BD*( 1) P 1 - F 4 0.67 1.50 0.029 16. LP ( 1) F 2 / 93. BD*( 1) P 1 - F 5 1.14 1.30 0.036 16. LP ( 1) F 2 / 94. BD*( 1) P 1 - F 6 0.67 1.50 0.029 17. LP ( 2) F 2 / 33. RY*( 3) P 1 3.41 1.06 0.054 17. LP ( 2) F 2 / 92. BD*( 1) P 1 - F 4 4.09 0.80 0.052 17. LP ( 2) F 2 / 94. BD*( 1) P 1 - F 6 4.09 0.80 0.052 18. LP ( 3) F 2 / 31. RY*( 1) P 1 4.67 1.01 0.062 18. LP ( 3) F 2 / 37. RY*( 7) P 1 0.52 0.91 0.020 18. LP ( 3) F 2 / 91. BD*( 1) P 1 - F 3 7.80 0.61 0.063 18. LP ( 3) F 2 / 93. BD*( 1) P 1 - F 5 7.80 0.61 0.063 19. LP ( 1) F 3 / 31. RY*( 1) P 1 0.61 1.70 0.029 19. LP ( 1) F 3 / 37. RY*( 7) P 1 1.03 1.61 0.036 19. LP ( 1) F 3 / 90. BD*( 1) P 1 - F 2 1.14 1.30 0.036 19. LP ( 1) F 3 / 92. BD*( 1) P 1 - F 4 0.67 1.50 0.029 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 0.85 1.06 0.027 20. LP ( 2) F 3 / 34. RY*( 4) P 1 2.56 1.06 0.047 20. LP ( 2) F 3 / 92. BD*( 1) P 1 - F 4 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 1.17 1.01 0.031 21. LP ( 3) F 3 / 32. RY*( 2) P 1 3.50 1.01 0.054 21. LP ( 3) F 3 / 90. BD*( 1) P 1 - F 2 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 / 35. RY*( 5) P 1 2.78 1.44 0.057 22. LP ( 1) F 4 / 90. BD*( 1) P 1 - F 2 0.68 1.27 0.027 22. LP ( 1) F 4 / 91. BD*( 1) P 1 - F 3 0.68 1.27 0.027 22. LP ( 1) F 4 / 93. BD*( 1) P 1 - F 5 0.68 1.27 0.027 22. LP ( 1) F 4 / 94. BD*( 1) P 1 - F 6 7.11 1.46 0.094 23. LP ( 2) F 4 / 34. RY*( 4) P 1 4.06 1.04 0.058 23. LP ( 2) F 4 / 91. BD*( 1) P 1 - F 3 5.27 0.59 0.051 23. LP ( 2) F 4 / 93. BD*( 1) P 1 - F 5 5.27 0.59 0.051 24. LP ( 3) F 4 / 33. RY*( 3) P 1 4.06 1.04 0.058 24. LP ( 3) F 4 / 90. BD*( 1) P 1 - F 2 7.03 0.59 0.059 24. LP ( 3) F 4 / 91. BD*( 1) P 1 - F 3 1.76 0.59 0.030 24. LP ( 3) F 4 / 93. BD*( 1) P 1 - F 5 1.76 0.59 0.030 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 1.14 1.30 0.036 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 0.67 1.50 0.029 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 / 92. BD*( 1) P 1 - F 4 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 / 90. BD*( 1) P 1 - F 2 7.80 0.61 0.063 27. LP ( 3) F 5 / 91. BD*( 1) P 1 - F 3 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 0.68 1.27 0.027 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 7.11 1.46 0.094 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 / 91. BD*( 1) P 1 - F 3 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 / 90. BD*( 1) P 1 - F 2 7.03 0.59 0.059 30. LP ( 3) F 6 / 91. BD*( 1) P 1 - F 3 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 / 32. RY*( 2) P 1 11.58 0.39 0.189 90. BD*( 1) P 1 - F 2 / 36. RY*( 6) P 1 1.56 0.30 0.067 90. BD*( 1) P 1 - F 2 / 92. BD*( 1) P 1 - F 4 29.06 0.19 0.173 90. BD*( 1) P 1 - F 2 / 94. BD*( 1) P 1 - F 6 29.06 0.19 0.173 91. BD*( 1) P 1 - F 3 / 31. RY*( 1) P 1 8.68 0.39 0.164 91. BD*( 1) P 1 - F 3 / 32. RY*( 2) P 1 2.89 0.39 0.095 91. BD*( 1) P 1 - F 3 / 37. RY*( 7) P 1 1.17 0.30 0.058 91. BD*( 1) P 1 - F 3 / 92. BD*( 1) P 1 - F 4 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 / 63. RY*( 4) F 4 0.65 1.19 0.098 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 / 92. BD*( 1) P 1 - F 4 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 1.94471 -0.86011 92(g),94(g) 2. BD ( 1) P 1 - F 3 1.94471 -0.86011 92(g),94(g) 3. BD ( 1) P 1 - F 4 1.91708 -0.82029 90(g),91(g),93(g),94(g) 92(g) 4. BD ( 1) P 1 - F 5 1.94471 -0.86011 92(g),94(g) 5. BD ( 1) P 1 - F 6 1.91708 -0.82029 90(g),91(g),93(g),92(g) 94(g) 6. CR ( 1) P 1 2.00000 -71.71167 7. CR ( 2) P 1 1.99997 -12.48138 92(g),94(g),90(g),91(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 -24.56909 32(v) 12. CR ( 1) F 3 1.99997 -24.56909 13. CR ( 1) F 4 1.99997 -24.53222 94(v),35(v) 14. CR ( 1) F 5 1.99997 -24.56909 15. CR ( 1) F 6 1.99997 -24.53222 92(v),35(v) 16. LP ( 1) F 2 1.99111 -1.16042 36(v),91(v),93(v),32(v) 92(v),94(v) 17. LP ( 2) F 2 1.96914 -0.46663 92(v),94(v),33(v) 18. LP ( 3) F 2 1.92190 -0.46787 91(v),93(v),31(v),37(v) 19. LP ( 1) F 3 1.99111 -1.16042 90(v),93(v),37(v),92(v) 94(v),31(v) 20. LP ( 2) F 3 1.96914 -0.46663 92(v),94(v),34(v),33(v) 21. LP ( 3) F 3 1.92190 -0.46787 90(v),93(v),32(v),31(v) 22. LP ( 1) F 4 1.98986 -1.12703 94(v),35(v),90(v),91(v) 93(v) 23. LP ( 2) F 4 1.95325 -0.44305 91(v),93(v),34(v) 24. LP ( 3) F 4 1.95325 -0.44305 90(v),33(v),91(v),93(v) 25. LP ( 1) F 5 1.99111 -1.16042 90(v),91(v),37(v),92(v) 94(v),31(v) 26. LP ( 2) F 5 1.96914 -0.46663 92(v),94(v),34(v),33(v) 27. LP ( 3) F 5 1.92190 -0.46787 90(v),91(v),32(v),31(v) 28. LP ( 1) F 6 1.98986 -1.12703 92(v),35(v),90(v),91(v) 93(v) 29. LP ( 2) F 6 1.95325 -0.44305 91(v),93(v),34(v) 30. LP ( 3) F 6 1.95325 -0.44305 90(v),33(v),91(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 0.00061 1.75509 41. RY*( 2) F 2 0.00028 1.40767 42. RY*( 3) F 2 0.00014 2.18702 43. RY*( 4) F 2 0.00007 1.69703 44. RY*( 5) F 2 0.00005 1.83394 45. RY*( 6) F 2 0.00003 1.77879 46. RY*( 7) F 2 0.00001 1.77218 47. RY*( 8) F 2 0.00001 3.41303 48. RY*( 9) F 2 0.00000 2.18618 49. RY*( 10) F 2 0.00000 1.49930 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 0.00006 1.79184 54. RY*( 5) F 3 0.00006 1.73913 55. RY*( 6) F 3 0.00002 1.77370 56. RY*( 7) F 3 0.00002 1.77728 57. RY*( 8) F 3 0.00000 2.12289 58. RY*( 9) F 3 0.00001 3.40716 59. RY*( 10) F 3 0.00000 1.56845 60. RY*( 1) F 4 0.00031 2.64205 61. RY*( 2) F 4 0.00022 1.43880 62. RY*( 3) F 4 0.00022 1.43880 63. RY*( 4) F 4 0.00009 1.52336 64. RY*( 5) F 4 0.00002 1.86996 65. RY*( 6) F 4 0.00001 1.69238 66. RY*( 7) F 4 0.00002 2.83508 67. RY*( 8) F 4 0.00001 1.85290 68. RY*( 9) F 4 0.00001 1.70943 69. RY*( 10) F 4 0.00000 2.76125 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 0.16678 0.14378 91(g),93(g),92(g),94(g) 32(g),36(g) 91. BD*( 1) P 1 - F 3 0.16678 0.14378 90(g),93(g),92(g),94(g) 31(g),32(g),37(g) 92. BD*( 1) P 1 - F 4 0.12830 0.33542 94(g),90(g),91(g),93(g) 35(g),63(g) 93. BD*( 1) P 1 - F 5 0.16678 0.14378 90(g),91(g),92(g),94(g) 31(g),32(g),37(g) 94. BD*( 1) P 1 - F 6 0.12830 0.33542 92(g),90(g),91(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 0.020545024 -0.035585025 0.000000000 3 9 -0.041090048 0.000000000 0.000000000 4 9 0.000000000 0.000000000 0.027205134 5 9 0.020545024 0.035585025 0.000000000 6 9 0.000000000 0.000000000 -0.027205134 ------------------------------------------------------------------- Cartesian Forces: Max 0.041090048 RMS 0.019069194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041090048 RMS 0.016869596 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 --- 0.08314 0.09542 0.11095 0.12287 0.13876 Eigenvalues --- 0.18752 0.25000 0.45828 0.45828 0.45828 Eigenvalues --- 0.45828 0.45828 RFO step: Lambda=-1.38630851D-02 EMin= 8.31355045D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03572954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08025 -0.04109 0.00000 -0.08703 -0.08703 2.99323 R2 3.08025 -0.04109 0.00000 -0.08703 -0.08703 2.99323 R3 3.08025 -0.02721 0.00000 -0.05762 -0.05762 3.02263 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.041090 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 -0.135613 -0.596997 0.746911 2 9 0 -0.927586 0.774741 0.746911 3 9 0 1.448334 -0.596997 0.746911 4 9 0 -0.135613 -0.596997 -0.852598 5 9 0 -0.927586 -1.968735 0.746911 6 9 0 -0.135613 -0.596997 2.346420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.583947 0.000000 3 F 1.583947 2.743476 0.000000 4 F 1.599509 2.251070 2.251070 0.000000 5 F 1.583947 2.743476 2.743476 2.251070 0.000000 6 F 1.599509 2.251070 2.251070 3.199018 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 1.583947 0.000000 3 9 0 -1.371738 -0.791973 0.000000 4 9 0 0.000000 0.000000 1.599509 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 399.1496969263 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: "\\icnas4.cc.ic.ac.uk\aj3318\Desktop\1styearlab\aj3318_pf5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (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 0.005439964 -0.009422294 0.000000000 3 9 -0.010879928 0.000000000 0.000000000 4 9 0.000000000 0.000000000 0.003561612 5 9 0.005439964 0.009422294 0.000000000 6 9 0.000000000 0.000000000 -0.003561612 ------------------------------------------------------------------- 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 --- 0.08314 0.09542 0.11095 0.12287 0.13876 Eigenvalues --- 0.18752 0.25000 0.35479 0.45828 0.45828 Eigenvalues --- 0.45828 0.46685 RFO step: Lambda=-7.13281408D-05 EMin= 8.31355045D-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 2.90D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99323 -0.01088 -0.02280 -0.00389 -0.02669 2.96653 R2 2.99323 -0.01088 -0.02280 -0.00389 -0.02669 2.96653 R3 3.02263 -0.00356 -0.01510 0.00745 -0.00765 3.01499 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.010880 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 -0.135613 -0.596997 0.746911 2 9 0 -0.920524 0.762509 0.746911 3 9 0 1.434209 -0.596997 0.746911 4 9 0 -0.135613 -0.596997 -0.848552 5 9 0 -0.920524 -1.956503 0.746911 6 9 0 -0.135613 -0.596997 2.342374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.569822 0.000000 3 F 1.569822 2.719011 0.000000 4 F 1.595463 2.238268 2.238268 0.000000 5 F 1.569822 2.719011 2.719011 2.238268 0.000000 6 F 1.595463 2.238268 2.238268 3.190926 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 1.569822 0.000000 3 9 0 -1.359506 -0.784911 0.000000 4 9 0 0.000000 0.000000 1.595463 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 401.7027929925 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: "\\icnas4.cc.ic.ac.uk\aj3318\Desktop\1styearlab\aj3318_pf5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (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 0.000144065 -0.000249527 0.000000000 3 9 -0.000288129 0.000000000 0.000000000 4 9 0.000000000 0.000000000 -0.000997340 5 9 0.000144065 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 --- 0.08314 0.09542 0.11095 0.12287 0.13876 Eigenvalues --- 0.18752 0.25000 0.38553 0.45828 0.45828 Eigenvalues --- 0.45828 0.49764 RFO step: Lambda=-4.80212681D-06 EMin= 8.31355045D-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 7.59D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96653 -0.00029 -0.00022 -0.00061 -0.00083 2.96570 R2 2.96653 -0.00029 -0.00022 -0.00061 -0.00083 2.96570 R3 3.01499 0.00100 -0.00006 0.00214 0.00208 3.01707 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000997 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=-2.436534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.135613 -0.596997 0.746911 2 9 0 -0.920303 0.762127 0.746911 3 9 0 1.433768 -0.596997 0.746911 4 9 0 -0.135613 -0.596997 -0.849652 5 9 0 -0.920303 -1.956121 0.746911 6 9 0 -0.135613 -0.596997 2.343475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.569381 0.000000 3 F 1.569381 2.718247 0.000000 4 F 1.596564 2.238743 2.238743 0.000000 5 F 1.569381 2.718247 2.718247 2.238743 0.000000 6 F 1.596564 2.238743 2.238743 3.193127 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 1.569381 0.000000 3 9 0 -1.359124 -0.784690 0.000000 4 9 0 0.000000 0.000000 1.596564 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 401.6590761771 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: "\\icnas4.cc.ic.ac.uk\aj3318\Desktop\1styearlab\aj3318_pf5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (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 0.000025639 -0.000044409 0.000000000 3 9 -0.000051279 0.000000000 0.000000000 4 9 0.000000000 0.000000000 -0.000298959 5 9 0.000025639 0.000044409 0.000000000 6 9 0.000000000 0.000000000 0.000298959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298959 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 0.000298959 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 --- 0.08314 0.09542 0.11095 0.12287 0.13876 Eigenvalues --- 0.18752 0.25000 0.32183 0.43092 0.45828 Eigenvalues --- 0.45828 0.45828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.20845333D-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 1.70D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96570 -0.00005 -0.00033 0.00010 -0.00023 2.96547 R2 2.96570 -0.00005 -0.00033 0.00010 -0.00023 2.96547 R3 3.01707 0.00030 0.00082 0.00005 0.00087 3.01793 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000299 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=-2.765724D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5694 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.5694 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.5966 -DE/DX = 0.0003 ! ! 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) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 120.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A10 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,3) -120.0 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 90.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 120.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,5) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.135613 -0.596997 0.746911 2 9 0 -0.920303 0.762127 0.746911 3 9 0 1.433768 -0.596997 0.746911 4 9 0 -0.135613 -0.596997 -0.849652 5 9 0 -0.920303 -1.956121 0.746911 6 9 0 -0.135613 -0.596997 2.343475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.569381 0.000000 3 F 1.569381 2.718247 0.000000 4 F 1.596564 2.238743 2.238743 0.000000 5 F 1.569381 2.718247 2.718247 2.238743 0.000000 6 F 1.596564 2.238743 2.238743 3.193127 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 1.569381 0.000000 3 9 0 -1.359124 -0.784690 0.000000 4 9 0 0.000000 0.000000 1.596564 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 0.00020 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00020 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 -0.00112 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00112 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 0.00110 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00110 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0.00000 0.00141 79 4YZ 0.00000 0.00000 0.00000 0.00050 80 6 F 1S 0.00000 0.00000 0.00000 0.00000 2.08379 81 2S 0.00000 0.00000 0.00000 0.00000 -0.05201 82 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00007 -0.00002 -0.00012 -0.00004 -0.03664 86 3PX 0.00025 -0.00005 0.00005 0.00008 0.00000 87 3PY 0.00008 0.00000 0.00008 0.00000 0.00000 88 3PZ -0.00002 -0.00002 -0.00007 -0.00002 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00049 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00049 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00067 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.56508 82 2PX 0.00000 0.85609 83 2PY 0.00000 0.00000 0.85609 84 2PZ 0.00000 0.00000 0.00000 0.69440 85 3S 0.41702 0.00000 0.00000 0.00000 0.58013 86 3PX 0.00000 0.30129 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.30129 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.21008 0.00000 89 4XX 0.00469 0.00000 0.00000 0.00000 0.00477 90 4YY 0.00469 0.00000 0.00000 0.00000 0.00477 91 4ZZ 0.01171 0.00000 0.00000 0.00000 0.01190 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3PX 0.42617 87 3PY 0.00000 0.42617 88 3PZ 0.00000 0.00000 0.25695 89 4XX 0.00000 0.00000 0.00000 0.00078 90 4YY 0.00000 0.00000 0.00000 0.00023 0.00078 91 4ZZ 0.00000 0.00000 0.00000 0.00023 0.00023 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 4ZZ 0.00478 92 4XY 0.00000 0.00007 93 4XZ 0.00000 0.00000 0.00185 94 4YZ 0.00000 0.00000 0.00000 0.00185 Gross orbital populations: 1 1 1 P 1S 1.99854 2 2S 1.98880 3 2PX 1.98933 4 2PY 1.98933 5 2PZ 1.98956 6 3S 1.05444 7 3PX 0.56451 8 3PY 0.56451 9 3PZ 0.58796 10 4S -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 1.99306 21 2S 0.96507 22 2PX 1.13367 23 2PY 0.98270 24 2PZ 1.19610 25 3S 0.91032 26 3PX 0.72858 27 3PY 0.54740 28 3PZ 0.73134 29 4XX 0.01396 30 4YY 0.04645 31 4ZZ 0.01166 32 4XY 0.00478 33 4XZ 0.00020 34 4YZ 0.00363 35 3 F 1S 1.99306 36 2S 0.96507 37 2PX 1.02044 38 2PY 1.09592 39 2PZ 1.19610 40 3S 0.91032 41 3PX 0.59269 42 3PY 0.68328 43 3PZ 0.73134 44 4XX 0.03803 45 4YY 0.02178 46 4ZZ 0.01166 47 4XY 0.00538 48 4XZ 0.00277 49 4YZ 0.00106 50 4 F 1S 1.99303 51 2S 0.95984 52 2PX 1.16783 53 2PY 1.16783 54 2PZ 0.98340 55 3S 0.91283 56 3PX 0.74875 57 3PY 0.74875 58 3PZ 0.56233 59 4XX 0.01328 60 4YY 0.01328 61 4ZZ 0.04445 62 4XY 0.00040 63 4XZ 0.00336 64 4YZ 0.00336 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 0.317310 0.317310 0.307775 0.317310 0.307775 2 F 0.317310 9.030659 -0.004592 -0.034938 -0.004592 -0.034938 3 F 0.317310 -0.004592 9.030659 -0.034938 -0.004592 -0.034938 4 F 0.307775 -0.034938 -0.034938 9.120188 -0.034938 -0.000420 5 F 0.317310 -0.004592 -0.004592 -0.034938 9.030659 -0.034938 6 F 0.307775 -0.034938 -0.034938 -0.000420 -0.034938 9.120188 Mulliken charges: 1 1 P 1.452185 2 F -0.268909 3 F -0.268909 4 F -0.322730 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 -0.268909 3 F -0.268909 4 F -0.322730 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= 4.016590761771D+02 E-N=-2.802819336191D+03 KE= 8.357781135783D+02 Symmetry A1 KE= 5.499009702588D+02 Symmetry A2 KE= 1.273255297974D+01 Symmetry B1 KE= 1.365133876939D+02 Symmetry B2 KE= 1.366312026459D+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= 8.357781135783D+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: pf5 optimisation Storage needed: 27004 in NPA, 35681 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 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) 1.99996 -24.55818 21 F 2 S Val( 2S) 1.91449 -1.35976 22 F 2 S Ryd( 3S) 0.00050 1.82358 23 F 2 S Ryd( 4S) 0.00009 3.94319 24 F 2 px Val( 2p) 1.91550 -0.47424 25 F 2 px Ryd( 3p) 0.00012 1.31694 26 F 2 py Val( 2p) 1.73131 -0.51794 27 F 2 py Ryd( 3p) 0.00033 1.69141 28 F 2 pz Val( 2p) 1.96543 -0.47296 29 F 2 pz Ryd( 3p) 0.00023 1.29715 30 F 2 dxy Ryd( 3d) 0.00239 1.92718 31 F 2 dxz Ryd( 3d) 0.00003 1.77158 32 F 2 dyz Ryd( 3d) 0.00210 1.92672 33 F 2 dx2y2 Ryd( 3d) 0.00242 2.21556 34 F 2 dz2 Ryd( 3d) 0.00108 1.93992 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) 1.77736 -0.50702 40 F 3 px Ryd( 3p) 0.00028 1.59779 41 F 3 py Val( 2p) 1.86945 -0.48516 42 F 3 py Ryd( 3p) 0.00018 1.41056 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) 0.00241 2.14347 46 F 3 dxz Ryd( 3d) 0.00158 1.88793 47 F 3 dyz Ryd( 3d) 0.00055 1.81037 48 F 3 dx2y2 Ryd( 3d) 0.00240 1.99928 49 F 3 dz2 Ryd( 3d) 0.00108 1.93992 50 F 4 S Cor( 1S) 1.99997 -24.51809 51 F 4 S Val( 2S) 1.91752 -1.31975 52 F 4 S Ryd( 3S) 0.00021 2.44486 53 F 4 S Ryd( 4S) 0.00009 3.37949 54 F 4 px Val( 2p) 1.95260 -0.43863 55 F 4 px Ryd( 3p) 0.00019 1.28401 56 F 4 py Val( 2p) 1.95260 -0.43863 57 F 4 py Ryd( 3p) 0.00019 1.28401 58 F 4 pz Val( 2p) 1.73901 -0.47598 59 F 4 pz Ryd( 3p) 0.00032 1.69629 60 F 4 dxy Ryd( 3d) 0.00006 1.82268 61 F 4 dxz Ryd( 3d) 0.00201 1.94032 62 F 4 dyz Ryd( 3d) 0.00201 1.94032 63 F 4 dx2y2 Ryd( 3d) 0.00006 1.82268 64 F 4 dz2 Ryd( 3d) 0.00305 2.38703 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 -0.53600 1.99996 7.52672 0.00931 9.53600 F 3 -0.53600 1.99996 7.52672 0.00931 9.53600 F 4 -0.56990 1.99997 7.56174 0.00820 9.56990 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( 1.91)2p( 5.61)3d( 0.01) F 3 [core]2S( 1.91)2p( 5.61)3d( 0.01) F 4 [core]2S( 1.92)2p( 5.64)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. (1.95240) BD ( 1) P 1 - F 2 ( 16.41%) 0.4051* P 1 s( 20.77%)p 3.14( 65.26%)d 0.67( 13.97%) 0.0000 0.0000 -0.4556 -0.0105 -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 2 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 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 -0.6974 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 3 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 3. (1.92495) BD ( 1) P 1 - F 4 ( 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 4 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 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. (1.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99996) 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. (1.99996) CR ( 1) F 5 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99997) CR ( 1) F 6 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99130) LP ( 1) F 2 s( 77.03%)p 0.30( 22.96%)d 0.00( 0.01%) -0.0001 0.8777 -0.0012 0.0026 0.0000 0.0000 0.4791 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.0040 17. (1.96752) LP ( 2) F 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0027 0.0000 0.0000 -0.0325 0.0000 0.0000 18. (1.91792) LP ( 3) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0065 0.0000 0.0000 0.0000 0.0000 -0.0349 0.0000 0.0000 0.0000 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 -0.4149 0.0047 -0.2396 0.0027 0.0000 0.0000 -0.0070 0.0000 0.0000 -0.0040 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 0.0281 0.0162 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 -0.4997 -0.0032 0.8655 0.0056 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0303 0.0000 22. (1.99086) LP ( 1) F 4 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 23. (1.95464) LP ( 2) F 4 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 24. (1.95464) LP ( 3) F 4 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 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. (0.00057) RY*( 1) F 2 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 41. (0.00023) RY*( 2) F 2 s( 0.00%)p 1.00( 94.47%)d 0.06( 5.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.9719 0.0000 0.0000 -0.2352 0.0000 0.0000 42. (0.00019) RY*( 3) F 2 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 43. (0.00009) RY*( 4) F 2 s( 0.00%)p 1.00( 46.64%)d 1.14( 53.36%) 44. (0.00007) RY*( 5) F 2 s( 17.17%)p 3.31( 56.89%)d 1.51( 25.95%) 45. (0.00003) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00001) RY*( 7) F 2 s( 0.00%)p 1.00( 5.64%)d16.74( 94.36%) 47. (0.00002) RY*( 8) F 2 s( 92.53%)p 0.00( 0.45%)d 0.08( 7.02%) 48. (0.00001) RY*( 9) F 2 s( 4.03%)p 0.04( 0.18%)d23.78( 95.79%) 49. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 53.48%)d 0.87( 46.52%) 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 0.0116 0.2511 0.0067 0.1450 0.0000 0.0000 -0.1903 0.0000 0.0000 -0.1099 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 0.2037 0.1176 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 -0.0184 0.5065 -0.0106 0.2924 0.0000 0.0000 0.2645 0.0000 0.0000 0.1527 -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( 90.60%)p 0.00( 0.28%)d 0.10( 9.12%) 58. (0.00000) RY*( 9) F 3 s( 3.15%)p 8.08( 25.42%)d22.71( 71.44%) 59. (0.00000) RY*(10) F 3 s( 2.81%)p10.11( 28.42%)d24.48( 68.77%) 60. (0.00038) RY*( 1) F 4 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 61. (0.00020) RY*( 2) F 4 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 62. (0.00020) RY*( 3) F 4 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 63. (0.00013) RY*( 4) F 4 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 64. (0.00001) RY*( 5) F 4 s( 45.88%)p 0.68( 31.34%)d 0.50( 22.78%) 65. (0.00001) RY*( 6) F 4 s( 0.00%)p 1.00( 26.29%)d 2.80( 73.71%) 66. (0.00002) RY*( 7) F 4 s( 0.00%)p 1.00( 1.67%)d58.98( 98.33%) 67. (0.00002) RY*( 8) F 4 s( 0.00%)p 1.00( 1.67%)d58.96( 98.33%) 68. (0.00001) RY*( 9) F 4 s( 0.00%)p 1.00( 26.29%)d 2.80( 73.71%) 69. (0.00001) RY*(10) F 4 s( 96.66%)p 0.00( 0.25%)d 0.03( 3.09%) 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. (0.15873) BD*( 1) P 1 - F 2 ( 83.59%) 0.9143* P 1 s( 20.77%)p 3.14( 65.26%)d 0.67( 13.97%) 0.0000 0.0000 -0.4556 -0.0105 -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 2 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 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 -0.6974 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 3 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 92. (0.12049) BD*( 1) P 1 - F 4 ( 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 4 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 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 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 3) F 3 -- -- 90.0 120.0 -- -- -- -- 23. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 24. LP ( 3) F 4 -- -- 90.0 90.0 -- -- -- -- 26. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 27. LP ( 3) F 5 -- -- 90.0 60.0 -- -- -- -- 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 / 92. BD*( 1) P 1 - F 4 23.12 1.33 0.159 1. BD ( 1) P 1 - F 2 / 94. BD*( 1) P 1 - F 6 23.12 1.33 0.159 2. BD ( 1) P 1 - F 3 / 92. BD*( 1) P 1 - F 4 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 21.51 1.07 0.138 3. BD ( 1) P 1 - F 4 / 91. BD*( 1) P 1 - F 3 21.51 1.07 0.138 3. BD ( 1) P 1 - F 4 / 92. BD*( 1) P 1 - F 4 1.08 1.25 0.033 3. BD ( 1) P 1 - F 4 / 93. BD*( 1) P 1 - F 5 21.51 1.07 0.138 3. BD ( 1) P 1 - F 4 / 94. BD*( 1) P 1 - F 6 21.36 1.25 0.148 4. BD ( 1) P 1 - F 5 / 92. BD*( 1) P 1 - F 4 23.12 1.33 0.159 4. BD ( 1) P 1 - F 5 / 94. BD*( 1) P 1 - F 6 23.12 1.33 0.159 5. BD ( 1) P 1 - F 6 / 90. BD*( 1) P 1 - F 2 21.51 1.07 0.138 5. BD ( 1) P 1 - F 6 / 91. BD*( 1) P 1 - F 3 21.51 1.07 0.138 5. BD ( 1) P 1 - F 6 / 92. BD*( 1) P 1 - F 4 21.36 1.25 0.148 5. BD ( 1) P 1 - F 6 / 93. BD*( 1) P 1 - F 5 21.51 1.07 0.138 5. BD ( 1) P 1 - F 6 / 94. BD*( 1) P 1 - F 6 1.08 1.25 0.033 7. CR ( 2) P 1 / 90. BD*( 1) P 1 - F 2 0.71 11.93 0.086 7. CR ( 2) P 1 / 91. BD*( 1) P 1 - F 3 0.71 11.93 0.086 7. CR ( 2) P 1 / 92. BD*( 1) P 1 - F 4 0.89 12.12 0.096 7. CR ( 2) P 1 / 93. BD*( 1) P 1 - F 5 0.71 11.93 0.086 7. CR ( 2) P 1 / 94. BD*( 1) P 1 - F 6 0.89 12.12 0.096 11. CR ( 1) F 2 / 32. RY*( 2) P 1 0.70 25.16 0.120 12. CR ( 1) F 3 / 31. RY*( 1) P 1 0.52 25.16 0.104 13. CR ( 1) F 4 / 35. RY*( 5) P 1 0.73 24.83 0.120 13. CR ( 1) F 4 / 94. BD*( 1) P 1 - F 6 2.37 24.91 0.224 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 / 92. BD*( 1) P 1 - F 4 2.37 24.91 0.224 16. LP ( 1) F 2 / 32. RY*( 2) P 1 0.83 1.73 0.034 16. LP ( 1) F 2 / 36. RY*( 6) P 1 1.27 1.56 0.040 16. LP ( 1) F 2 / 91. BD*( 1) P 1 - F 3 1.30 1.34 0.039 16. LP ( 1) F 2 / 92. BD*( 1) P 1 - F 4 0.70 1.53 0.030 16. LP ( 1) F 2 / 93. BD*( 1) P 1 - F 5 1.30 1.34 0.039 16. LP ( 1) F 2 / 94. BD*( 1) P 1 - F 6 0.70 1.53 0.030 17. LP ( 2) F 2 / 33. RY*( 3) P 1 4.19 1.09 0.060 17. LP ( 2) F 2 / 92. BD*( 1) P 1 - F 4 4.74 0.87 0.059 17. LP ( 2) F 2 / 94. BD*( 1) P 1 - F 6 4.74 0.87 0.059 18. LP ( 3) F 2 / 31. RY*( 1) P 1 5.23 1.07 0.068 18. LP ( 3) F 2 / 37. RY*( 7) P 1 0.69 0.91 0.023 18. LP ( 3) F 2 / 91. BD*( 1) P 1 - F 3 8.99 0.69 0.072 18. LP ( 3) F 2 / 93. BD*( 1) P 1 - F 5 8.99 0.69 0.072 19. LP ( 1) F 3 / 31. RY*( 1) P 1 0.62 1.73 0.029 19. LP ( 1) F 3 / 37. RY*( 7) P 1 0.95 1.56 0.035 19. LP ( 1) F 3 / 90. BD*( 1) P 1 - F 2 1.30 1.34 0.039 19. LP ( 1) F 3 / 92. BD*( 1) P 1 - F 4 0.70 1.53 0.030 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 1.05 1.09 0.030 20. LP ( 2) F 3 / 34. RY*( 4) P 1 3.14 1.09 0.052 20. LP ( 2) F 3 / 92. BD*( 1) P 1 - F 4 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 1.31 1.07 0.034 21. LP ( 3) F 3 / 32. RY*( 2) P 1 3.92 1.07 0.059 21. LP ( 3) F 3 / 36. RY*( 6) P 1 0.52 0.91 0.020 21. LP ( 3) F 3 / 90. BD*( 1) P 1 - F 2 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 / 35. RY*( 5) P 1 2.59 1.41 0.054 22. LP ( 1) F 4 / 90. BD*( 1) P 1 - F 2 0.69 1.31 0.028 22. LP ( 1) F 4 / 91. BD*( 1) P 1 - F 3 0.69 1.31 0.028 22. LP ( 1) F 4 / 93. BD*( 1) P 1 - F 5 0.69 1.31 0.028 22. LP ( 1) F 4 / 94. BD*( 1) P 1 - F 6 7.58 1.49 0.098 23. LP ( 2) F 4 / 34. RY*( 4) P 1 4.54 1.05 0.062 23. LP ( 2) F 4 / 91. BD*( 1) P 1 - F 3 5.47 0.65 0.055 23. LP ( 2) F 4 / 93. BD*( 1) P 1 - F 5 5.47 0.65 0.055 24. LP ( 3) F 4 / 33. RY*( 3) P 1 4.54 1.05 0.062 24. LP ( 3) F 4 / 90. BD*( 1) P 1 - F 2 7.30 0.65 0.063 24. LP ( 3) F 4 / 91. BD*( 1) P 1 - F 3 1.82 0.65 0.032 24. LP ( 3) F 4 / 93. BD*( 1) P 1 - F 5 1.82 0.65 0.032 25. LP ( 1) F 5 / 31. RY*( 1) P 1 0.62 1.73 0.029 25. LP ( 1) F 5 / 37. RY*( 7) P 1 0.95 1.56 0.035 25. LP ( 1) F 5 / 90. BD*( 1) P 1 - F 2 1.30 1.34 0.039 25. LP ( 1) F 5 / 91. BD*( 1) P 1 - F 3 1.30 1.34 0.039 25. LP ( 1) F 5 / 92. BD*( 1) P 1 - F 4 0.70 1.53 0.030 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 / 92. BD*( 1) P 1 - F 4 4.74 0.87 0.059 26. LP ( 2) F 5 / 94. BD*( 1) P 1 - F 6 4.74 0.87 0.059 27. LP ( 3) F 5 / 31. RY*( 1) P 1 1.31 1.07 0.034 27. LP ( 3) F 5 / 32. RY*( 2) P 1 3.92 1.07 0.059 27. LP ( 3) F 5 / 36. RY*( 6) P 1 0.52 0.91 0.020 27. LP ( 3) F 5 / 90. BD*( 1) P 1 - F 2 8.99 0.69 0.072 27. LP ( 3) F 5 / 91. BD*( 1) P 1 - F 3 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 0.69 1.31 0.028 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 7.58 1.49 0.098 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 / 91. BD*( 1) P 1 - F 3 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 / 90. BD*( 1) P 1 - F 2 7.30 0.65 0.063 30. LP ( 3) F 6 / 91. BD*( 1) P 1 - F 3 1.82 0.65 0.032 30. LP ( 3) F 6 / 93. BD*( 1) P 1 - F 5 1.82 0.65 0.032 90. BD*( 1) P 1 - F 2 / 32. RY*( 2) P 1 15.66 0.39 0.220 90. BD*( 1) P 1 - F 2 / 36. RY*( 6) P 1 1.96 0.22 0.065 90. BD*( 1) P 1 - F 2 / 40. RY*( 1) F 2 0.58 1.59 0.096 90. BD*( 1) P 1 - F 2 / 92. BD*( 1) P 1 - F 4 27.88 0.18 0.171 90. BD*( 1) P 1 - F 2 / 94. BD*( 1) P 1 - F 6 27.88 0.18 0.171 91. BD*( 1) P 1 - F 3 / 31. RY*( 1) P 1 11.74 0.39 0.191 91. BD*( 1) P 1 - F 3 / 32. RY*( 2) P 1 3.91 0.39 0.110 91. BD*( 1) P 1 - F 3 / 37. RY*( 7) P 1 1.47 0.22 0.056 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 / 92. BD*( 1) P 1 - F 4 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 / 63. RY*( 4) F 4 0.79 1.06 0.106 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 / 92. BD*( 1) P 1 - F 4 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 1.95240 -0.93511 92(g),94(g) 2. BD ( 1) P 1 - F 3 1.95240 -0.93511 92(g),94(g) 3. BD ( 1) P 1 - F 4 1.92495 -0.85504 90(g),91(g),93(g),94(g) 92(g) 4. BD ( 1) P 1 - F 5 1.95240 -0.93511 92(g),94(g) 5. BD ( 1) P 1 - F 6 1.92495 -0.85504 90(g),91(g),93(g),92(g) 94(g) 6. CR ( 1) P 1 2.00000 -72.42868 7. CR ( 2) P 1 1.99995 -11.72109 92(g),94(g),90(g),91(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 1.99996 -24.55861 32(v) 12. CR ( 1) F 3 1.99996 -24.55861 31(v) 13. CR ( 1) F 4 1.99997 -24.51849 94(v),35(v) 14. CR ( 1) F 5 1.99996 -24.55861 31(v) 15. CR ( 1) F 6 1.99997 -24.51849 92(v),35(v) 16. LP ( 1) F 2 1.99130 -1.13068 91(v),93(v),36(v),32(v) 92(v),94(v) 17. LP ( 2) F 2 1.96752 -0.47460 92(v),94(v),33(v) 18. LP ( 3) F 2 1.91792 -0.47610 91(v),93(v),31(v),37(v) 19. LP ( 1) F 3 1.99130 -1.13068 90(v),93(v),37(v),92(v) 94(v),31(v) 20. LP ( 2) F 3 1.96752 -0.47460 92(v),94(v),34(v),33(v) 21. LP ( 3) F 3 1.91792 -0.47610 90(v),93(v),32(v),31(v) 36(v) 22. LP ( 1) F 4 1.99086 -1.09722 94(v),35(v),90(v),91(v) 93(v) 23. LP ( 2) F 4 1.95464 -0.44018 91(v),93(v),34(v) 24. LP ( 3) F 4 1.95464 -0.44018 90(v),33(v),91(v),93(v) 25. LP ( 1) F 5 1.99130 -1.13068 90(v),91(v),37(v),92(v) 94(v),31(v) 26. LP ( 2) F 5 1.96752 -0.47460 92(v),94(v),34(v),33(v) 27. LP ( 3) F 5 1.91792 -0.47610 90(v),91(v),32(v),31(v) 36(v) 28. LP ( 1) F 6 1.99086 -1.09722 92(v),35(v),90(v),91(v) 93(v) 29. LP ( 2) F 6 1.95464 -0.44018 91(v),93(v),34(v) 30. LP ( 3) F 6 1.95464 -0.44018 90(v),33(v),91(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 0.00057 1.80256 41. RY*( 2) F 2 0.00023 1.38403 42. RY*( 3) F 2 0.00019 2.29118 43. RY*( 4) F 2 0.00009 1.77991 44. RY*( 5) F 2 0.00007 1.65087 45. RY*( 6) F 2 0.00003 1.77158 46. RY*( 7) F 2 0.00001 1.84148 47. RY*( 8) F 2 0.00002 3.71118 48. RY*( 9) F 2 0.00001 2.16125 49. RY*( 10) F 2 0.00000 1.46608 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 3.79076 58. RY*( 9) F 3 0.00000 1.79125 59. RY*( 10) F 3 0.00000 1.75650 60. RY*( 1) F 4 0.00038 2.74778 61. RY*( 2) F 4 0.00020 1.47418 62. RY*( 3) F 4 0.00020 1.47418 63. RY*( 4) F 4 0.00013 1.45942 64. RY*( 5) F 4 0.00001 2.57004 65. RY*( 6) F 4 0.00001 1.66982 66. RY*( 7) F 4 0.00002 1.90456 67. RY*( 8) F 4 0.00002 1.90456 68. RY*( 9) F 4 0.00001 1.66983 69. RY*( 10) F 4 0.00001 3.13305 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 0.15873 0.21090 91(g),93(g),92(g),94(g) 32(g),36(g),40(g) 91. BD*( 1) P 1 - F 3 0.15873 0.21090 90(g),93(g),92(g),94(g) 31(g),32(g),37(g),50(g) 92. BD*( 1) P 1 - F 4 0.12049 0.39542 94(g),90(g),91(g),93(g) 35(g),63(g) 93. BD*( 1) P 1 - F 5 0.15873 0.21090 90(g),91(g),92(g),94(g) 31(g),32(g),37(g),70(g) 94. BD*( 1) P 1 - F 6 0.12049 0.39542 92(g),90(g),91(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-SKCH-135-024|FOpt|RB3LYP|6-31G(d,p)|F5P1|AJ3318| 01-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connect ivity integral=grid=ultrafine||pf5 optimisation||0,1|P,-0.13561301,-0. 59699715,0.74691117|F,-0.9203034468,0.762126553,0.74691117|F,1.4337678 621,-0.5969971491,0.74691117|F,-0.13561301,-0.59699715,-0.8496524497|F ,-0.9203034453,-1.9561208539,0.74691117|F,-0.13561301,-0.59699715,2.34 34747897||Version=EM64W-G09RevD.01|State=1-A1'|HF=-840.676346|RMSD=4.3 71e-009|RMSF=1.018e-004|Dipole=0.,0.,0.|Quadrupole=0.8202217,0.8202217 ,-1.6404434,0.,0.,0.|PG=D03H [O(P1),C3(F1.F1),3C2(F1)]||@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 01 09:21:59 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\aj3318\Desktop\1styearlab\aj3318_pf5_optf_pop.chk" ---------------- pf5 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,-0.13561301,-0.59699715,0.74691117 F,0,-0.9203034468,0.762126553,0.74691117 F,0,1.4337678621,-0.5969971491,0.74691117 F,0,-0.13561301,-0.59699715,-0.8496524497 F,0,-0.9203034453,-1.9561208539,0.74691117 F,0,-0.13561301,-0.59699715,2.3434747897 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5694 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5694 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5966 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) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 120.0 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 90.0 calculate D2E/DX2 analytically ! ! A10 L(4,1,6,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(4,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,3) -120.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) 90.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 120.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,5) -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 -0.135613 -0.596997 0.746911 2 9 0 -0.920303 0.762127 0.746911 3 9 0 1.433768 -0.596997 0.746911 4 9 0 -0.135613 -0.596997 -0.849652 5 9 0 -0.920303 -1.956121 0.746911 6 9 0 -0.135613 -0.596997 2.343475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.569381 0.000000 3 F 1.569381 2.718247 0.000000 4 F 1.596564 2.238743 2.238743 0.000000 5 F 1.569381 2.718247 2.718247 2.238743 0.000000 6 F 1.596564 2.238743 2.238743 3.193127 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 1.569381 0.000000 3 9 0 -1.359124 -0.784690 0.000000 4 9 0 0.000000 0.000000 1.596564 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 401.6590761771 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: "\\icnas4.cc.ic.ac.uk\aj3318\Desktop\1styearlab\aj3318_pf5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (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 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=12541674. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.60D-14 8.33D-09 XBig12= 8.92D+00 1.38D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.60D-14 8.33D-09 XBig12= 1.55D+00 3.74D-01. 12 vectors produced by pass 2 Test12= 1.60D-14 8.33D-09 XBig12= 6.27D-02 1.10D-01. 12 vectors produced by pass 3 Test12= 1.60D-14 8.33D-09 XBig12= 1.20D-03 1.14D-02. 12 vectors produced by pass 4 Test12= 1.60D-14 8.33D-09 XBig12= 2.73D-06 5.37D-04. 12 vectors produced by pass 5 Test12= 1.60D-14 8.33D-09 XBig12= 3.88D-09 1.54D-05. 8 vectors produced by pass 6 Test12= 1.60D-14 8.33D-09 XBig12= 1.10D-11 1.04D-06. 4 vectors produced by pass 7 Test12= 1.60D-14 8.33D-09 XBig12= 2.29D-14 5.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.46D-16 Solved reduced A of dimension 84 with 12 vectors. Isotropic polarizability for W= 0.000000 20.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -77.39368 -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 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00174 14 5XX 0.00952 -0.00065 0.00000 0.00045 0.00000 15 5YY 0.00952 0.00065 0.00000 0.00045 0.00000 16 5ZZ 0.00951 0.00000 0.00000 -0.00007 0.00000 17 5XY 0.00000 0.00000 0.00076 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.00003 0.81073 0.00000 0.57323 0.00000 21 2S -0.00018 0.01588 0.00000 0.01094 0.00000 22 2PX 0.00000 0.00000 0.00005 0.00000 0.00000 23 2PY 0.00013 -0.00060 0.00000 -0.00041 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00093 0.01288 0.00000 0.01013 0.00000 26 3PX 0.00000 0.00000 -0.00023 0.00000 0.00000 27 3PY -0.00033 0.00060 0.00000 0.00003 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 29 4XX -0.00005 -0.00669 0.00000 -0.00491 0.00000 30 4YY -0.00037 -0.00719 0.00000 -0.00508 0.00000 31 4ZZ -0.00008 -0.00672 0.00000 -0.00490 0.00000 32 4XY 0.00000 0.00000 0.00007 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 35 3 F 1S -0.00003 -0.40536 0.70211 0.57323 0.00000 36 2S -0.00018 -0.00794 0.01375 0.01094 0.00000 37 2PX -0.00011 -0.00024 0.00046 0.00035 0.00000 38 2PY -0.00007 -0.00019 0.00024 0.00020 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00093 -0.00644 0.01115 0.01013 0.00000 41 3PX 0.00029 0.00016 -0.00051 -0.00003 0.00000 42 3PY 0.00017 0.00032 -0.00016 -0.00002 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 44 4XX -0.00029 0.00349 -0.00614 -0.00504 0.00000 45 4YY -0.00013 0.00345 -0.00588 -0.00495 0.00000 46 4ZZ -0.00008 0.00336 -0.00582 -0.00490 0.00000 47 4XY -0.00016 0.00015 -0.00020 -0.00008 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00014 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 50 4 F 1S 0.00000 0.00000 0.00000 -0.00003 0.70203 51 2S -0.00002 0.00000 0.00000 -0.00032 0.01326 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00008 0.00000 0.00000 -0.00001 -0.00047 55 3S 0.00048 0.00000 0.00000 0.00141 0.01282 56 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 57 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 58 3PZ -0.00025 0.00000 0.00000 -0.00004 0.00011 59 4XX 0.00006 0.00007 0.00000 -0.00031 -0.00616 60 4YY 0.00006 -0.00007 0.00000 -0.00031 -0.00616 61 4ZZ -0.00025 0.00000 0.00000 -0.00034 -0.00633 62 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00016 0.00000 0.00000 64 4YZ 0.00000 0.00016 0.00000 0.00000 0.00000 65 5 F 1S -0.00003 -0.40536 -0.70211 0.57323 0.00000 66 2S -0.00018 -0.00794 -0.01375 0.01094 0.00000 67 2PX 0.00011 0.00024 0.00046 -0.00035 0.00000 68 2PY -0.00007 -0.00019 -0.00024 0.00020 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00093 -0.00644 -0.01115 0.01013 0.00000 71 3PX -0.00029 -0.00016 -0.00051 0.00003 0.00000 72 3PY 0.00017 0.00032 0.00016 -0.00002 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 74 4XX -0.00029 0.00349 0.00614 -0.00504 0.00000 75 4YY -0.00013 0.00345 0.00588 -0.00495 0.00000 76 4ZZ -0.00008 0.00336 0.00582 -0.00490 0.00000 77 4XY 0.00016 -0.00015 -0.00020 0.00008 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00014 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 80 6 F 1S 0.00000 0.00000 0.00000 -0.00003 -0.70203 81 2S -0.00002 0.00000 0.00000 -0.00032 -0.01326 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ -0.00008 0.00000 0.00000 0.00001 -0.00047 85 3S 0.00048 0.00000 0.00000 0.00141 -0.01282 86 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 87 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 88 3PZ 0.00025 0.00000 0.00000 0.00004 0.00011 89 4XX 0.00006 0.00007 0.00000 -0.00031 0.00616 90 4YY 0.00006 -0.00007 0.00000 -0.00031 0.00616 91 4ZZ -0.00025 0.00000 0.00000 -0.00034 0.00633 92 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00016 0.00000 0.00000 94 4YZ 0.00000 -0.00016 0.00000 0.00000 0.00000 6 7 8 9 10 (A1')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- -24.72493 -6.82234 -4.98801 -4.98801 -4.98521 1 1 P 1S 0.00001 -0.27441 0.00000 0.00000 0.00000 2 2S -0.00005 1.02428 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.99236 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99236 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99230 6 3S -0.00039 0.06718 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02786 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02786 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02827 10 4S -0.00135 -0.00743 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00398 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00398 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00212 14 5XX 0.00008 -0.01558 0.00000 -0.00156 0.00000 15 5YY 0.00008 -0.01558 0.00000 0.00156 0.00000 16 5ZZ 0.00160 -0.01502 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 -0.00181 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 -0.00009 0.00005 0.00000 -0.00032 0.00000 21 2S -0.00019 0.00115 0.00000 0.00170 0.00000 22 2PX 0.00000 0.00000 0.00029 0.00000 0.00000 23 2PY 0.00000 -0.00056 0.00000 -0.00116 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00023 25 3S 0.00085 -0.00440 0.00000 -0.00536 0.00000 26 3PX 0.00000 0.00000 -0.00109 0.00000 0.00000 27 3PY -0.00003 0.00198 0.00000 0.00295 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00121 29 4XX -0.00013 0.00052 0.00000 0.00036 0.00000 30 4YY -0.00022 0.00120 0.00000 0.00140 0.00000 31 4ZZ -0.00030 0.00066 0.00000 0.00039 0.00000 32 4XY 0.00000 0.00000 0.00043 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 35 3 F 1S -0.00009 0.00005 0.00028 0.00016 0.00000 36 2S -0.00019 0.00115 -0.00147 -0.00085 0.00000 37 2PX 0.00000 0.00049 -0.00079 -0.00063 0.00000 38 2PY 0.00000 0.00028 -0.00063 -0.00007 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00023 40 3S 0.00085 -0.00440 0.00464 0.00268 0.00000 41 3PX 0.00003 -0.00171 0.00194 0.00175 0.00000 42 3PY 0.00002 -0.00099 0.00175 -0.00008 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00121 44 4XX -0.00020 0.00103 -0.00115 -0.00029 0.00000 45 4YY -0.00016 0.00069 -0.00038 -0.00059 0.00000 46 4ZZ -0.00030 0.00066 -0.00033 -0.00019 0.00000 47 4XY -0.00004 0.00034 -0.00034 -0.00045 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00051 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00029 50 4 F 1S 0.70215 -0.00003 0.00000 0.00000 -0.00011 51 2S 0.01397 0.00065 0.00000 0.00000 0.00223 52 2PX 0.00000 0.00000 0.00016 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00016 0.00000 54 2PZ -0.00049 -0.00040 0.00000 0.00000 -0.00100 55 3S 0.01053 -0.00286 0.00000 0.00000 -0.00755 56 3PX 0.00000 0.00000 -0.00087 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 -0.00087 0.00000 58 3PZ 0.00052 0.00191 0.00000 0.00000 0.00285 59 4XX -0.00561 0.00021 0.00000 -0.00004 0.00086 60 4YY -0.00561 0.00021 0.00000 0.00004 0.00086 61 4ZZ -0.00612 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0.00000 0.00000 0.30129 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.21008 0.00000 89 4XX 0.00469 0.00000 0.00000 0.00000 0.00477 90 4YY 0.00469 0.00000 0.00000 0.00000 0.00477 91 4ZZ 0.01171 0.00000 0.00000 0.00000 0.01190 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3PX 0.42617 87 3PY 0.00000 0.42617 88 3PZ 0.00000 0.00000 0.25695 89 4XX 0.00000 0.00000 0.00000 0.00078 90 4YY 0.00000 0.00000 0.00000 0.00023 0.00078 91 4ZZ 0.00000 0.00000 0.00000 0.00023 0.00023 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 4ZZ 0.00478 92 4XY 0.00000 0.00007 93 4XZ 0.00000 0.00000 0.00185 94 4YZ 0.00000 0.00000 0.00000 0.00185 Gross orbital populations: 1 1 1 P 1S 1.99854 2 2S 1.98880 3 2PX 1.98933 4 2PY 1.98933 5 2PZ 1.98956 6 3S 1.05444 7 3PX 0.56451 8 3PY 0.56451 9 3PZ 0.58796 10 4S -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 1.99306 21 2S 0.96507 22 2PX 1.13367 23 2PY 0.98270 24 2PZ 1.19610 25 3S 0.91032 26 3PX 0.72858 27 3PY 0.54740 28 3PZ 0.73134 29 4XX 0.01396 30 4YY 0.04645 31 4ZZ 0.01166 32 4XY 0.00478 33 4XZ 0.00020 34 4YZ 0.00363 35 3 F 1S 1.99306 36 2S 0.96507 37 2PX 1.02044 38 2PY 1.09592 39 2PZ 1.19610 40 3S 0.91032 41 3PX 0.59269 42 3PY 0.68328 43 3PZ 0.73134 44 4XX 0.03803 45 4YY 0.02178 46 4ZZ 0.01166 47 4XY 0.00538 48 4XZ 0.00277 49 4YZ 0.00106 50 4 F 1S 1.99303 51 2S 0.95984 52 2PX 1.16783 53 2PY 1.16783 54 2PZ 0.98340 55 3S 0.91283 56 3PX 0.74875 57 3PY 0.74875 58 3PZ 0.56233 59 4XX 0.01328 60 4YY 0.01328 61 4ZZ 0.04445 62 4XY 0.00040 63 4XZ 0.00336 64 4YZ 0.00336 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 0.317310 0.317310 0.307775 0.317310 0.307775 2 F 0.317310 9.030659 -0.004592 -0.034938 -0.004592 -0.034938 3 F 0.317310 -0.004592 9.030659 -0.034938 -0.004592 -0.034938 4 F 0.307775 -0.034938 -0.034938 9.120188 -0.034938 -0.000420 5 F 0.317310 -0.004592 -0.004592 -0.034938 9.030659 -0.034938 6 F 0.307775 -0.034938 -0.034938 -0.000420 -0.034938 9.120188 Mulliken charges: 1 1 P 1.452185 2 F -0.268909 3 F -0.268909 4 F -0.322729 5 F -0.268909 6 F -0.322729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.452185 2 F -0.268909 3 F -0.268909 4 F -0.322729 5 F -0.268909 6 F -0.322729 APT charges: 1 1 P 2.744163 2 F -0.539485 3 F -0.539487 4 F -0.562851 5 F -0.539487 6 F -0.562851 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.744163 2 F -0.539485 3 F -0.539487 4 F -0.562851 5 F -0.539487 6 F -0.562851 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= 4.016590761771D+02 E-N=-2.802819336689D+03 KE= 8.357781136767D+02 Symmetry A1 KE= 5.499009703278D+02 Symmetry A2 KE= 1.273255296055D+01 Symmetry B1 KE= 1.365133878107D+02 Symmetry B2 KE= 1.366312025777D+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 3.385421 42 (E')--V 0.773594 3.385421 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 4.016864 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 10.922659 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= 8.357781136767D+02 Exact polarizability: 19.843 0.000 19.844 0.000 0.000 20.482 Approx polarizability: 27.323 0.000 27.323 0.000 0.000 27.557 ******************************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: pf5 optimisation Storage needed: 27004 in NPA, 35681 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 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) 1.99996 -24.55818 21 F 2 S Val( 2S) 1.91449 -1.35976 22 F 2 S Ryd( 3S) 0.00050 1.82358 23 F 2 S Ryd( 4S) 0.00009 3.94319 24 F 2 px Val( 2p) 1.91550 -0.47424 25 F 2 px Ryd( 3p) 0.00012 1.31694 26 F 2 py Val( 2p) 1.73131 -0.51794 27 F 2 py Ryd( 3p) 0.00033 1.69141 28 F 2 pz Val( 2p) 1.96543 -0.47296 29 F 2 pz Ryd( 3p) 0.00023 1.29715 30 F 2 dxy Ryd( 3d) 0.00239 1.92718 31 F 2 dxz Ryd( 3d) 0.00003 1.77158 32 F 2 dyz Ryd( 3d) 0.00210 1.92672 33 F 2 dx2y2 Ryd( 3d) 0.00242 2.21556 34 F 2 dz2 Ryd( 3d) 0.00108 1.93992 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) 1.77736 -0.50702 40 F 3 px Ryd( 3p) 0.00028 1.59779 41 F 3 py Val( 2p) 1.86945 -0.48516 42 F 3 py Ryd( 3p) 0.00018 1.41056 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) 0.00241 2.14347 46 F 3 dxz Ryd( 3d) 0.00158 1.88793 47 F 3 dyz Ryd( 3d) 0.00055 1.81037 48 F 3 dx2y2 Ryd( 3d) 0.00240 1.99928 49 F 3 dz2 Ryd( 3d) 0.00108 1.93992 50 F 4 S Cor( 1S) 1.99997 -24.51809 51 F 4 S Val( 2S) 1.91752 -1.31975 52 F 4 S Ryd( 3S) 0.00021 2.44486 53 F 4 S Ryd( 4S) 0.00009 3.37949 54 F 4 px Val( 2p) 1.95260 -0.43863 55 F 4 px Ryd( 3p) 0.00019 1.28401 56 F 4 py Val( 2p) 1.95260 -0.43863 57 F 4 py Ryd( 3p) 0.00019 1.28401 58 F 4 pz Val( 2p) 1.73901 -0.47598 59 F 4 pz Ryd( 3p) 0.00032 1.69629 60 F 4 dxy Ryd( 3d) 0.00006 1.82268 61 F 4 dxz Ryd( 3d) 0.00201 1.94032 62 F 4 dyz Ryd( 3d) 0.00201 1.94032 63 F 4 dx2y2 Ryd( 3d) 0.00006 1.82268 64 F 4 dz2 Ryd( 3d) 0.00305 2.38703 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 -0.53600 1.99996 7.52672 0.00931 9.53600 F 3 -0.53600 1.99996 7.52672 0.00931 9.53600 F 4 -0.56990 1.99997 7.56174 0.00820 9.56990 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( 1.91)2p( 5.61)3d( 0.01) F 3 [core]2S( 1.91)2p( 5.61)3d( 0.01) F 4 [core]2S( 1.92)2p( 5.64)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. (1.95240) BD ( 1) P 1 - F 2 ( 16.41%) 0.4051* P 1 s( 20.77%)p 3.14( 65.26%)d 0.67( 13.97%) 0.0000 0.0000 -0.4556 -0.0105 -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 2 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 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 -0.6974 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 3 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 3. (1.92495) BD ( 1) P 1 - F 4 ( 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 4 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 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. (1.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99996) 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. (1.99996) CR ( 1) F 5 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99997) CR ( 1) F 6 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99130) LP ( 1) F 2 s( 77.03%)p 0.30( 22.96%)d 0.00( 0.01%) -0.0001 0.8777 -0.0012 0.0026 0.0000 0.0000 0.4791 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.0040 17. (1.96752) LP ( 2) F 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0027 0.0000 0.0000 -0.0325 0.0000 0.0000 18. (1.91792) LP ( 3) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0065 0.0000 0.0000 0.0000 0.0000 -0.0349 0.0000 0.0000 0.0000 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 -0.4149 0.0047 -0.2396 0.0027 0.0000 0.0000 -0.0070 0.0000 0.0000 -0.0040 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 0.0281 0.0162 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 -0.4997 -0.0032 0.8655 0.0056 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0303 0.0000 22. (1.99086) LP ( 1) F 4 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 23. (1.95464) LP ( 2) F 4 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 24. (1.95464) LP ( 3) F 4 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 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. (0.00057) RY*( 1) F 2 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 41. (0.00023) RY*( 2) F 2 s( 0.00%)p 1.00( 94.47%)d 0.06( 5.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.9719 0.0000 0.0000 -0.2352 0.0000 0.0000 42. (0.00019) RY*( 3) F 2 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 43. (0.00009) RY*( 4) F 2 s( 0.00%)p 1.00( 46.64%)d 1.14( 53.36%) 44. (0.00007) RY*( 5) F 2 s( 17.17%)p 3.31( 56.89%)d 1.51( 25.95%) 45. (0.00003) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00001) RY*( 7) F 2 s( 0.00%)p 1.00( 5.64%)d16.74( 94.36%) 47. (0.00002) RY*( 8) F 2 s( 92.53%)p 0.00( 0.45%)d 0.08( 7.02%) 48. (0.00001) RY*( 9) F 2 s( 4.03%)p 0.04( 0.18%)d23.78( 95.79%) 49. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 53.48%)d 0.87( 46.52%) 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 0.0116 0.2511 0.0067 0.1450 0.0000 0.0000 -0.1903 0.0000 0.0000 -0.1099 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 0.2037 0.1176 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 -0.0184 0.5065 -0.0106 0.2924 0.0000 0.0000 0.2645 0.0000 0.0000 0.1527 -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( 90.60%)p 0.00( 0.28%)d 0.10( 9.12%) 58. (0.00000) RY*( 9) F 3 s( 3.15%)p 8.08( 25.42%)d22.71( 71.44%) 59. (0.00000) RY*(10) F 3 s( 2.81%)p10.11( 28.42%)d24.48( 68.77%) 60. (0.00038) RY*( 1) F 4 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 61. (0.00020) RY*( 2) F 4 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 62. (0.00020) RY*( 3) F 4 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 63. (0.00013) RY*( 4) F 4 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 64. (0.00001) RY*( 5) F 4 s( 45.88%)p 0.68( 31.34%)d 0.50( 22.78%) 65. (0.00001) RY*( 6) F 4 s( 0.00%)p 1.00( 26.29%)d 2.80( 73.71%) 66. (0.00002) RY*( 7) F 4 s( 0.00%)p 1.00( 1.67%)d58.98( 98.33%) 67. (0.00002) RY*( 8) F 4 s( 0.00%)p 1.00( 1.67%)d58.96( 98.33%) 68. (0.00001) RY*( 9) F 4 s( 0.00%)p 1.00( 26.29%)d 2.80( 73.71%) 69. (0.00001) RY*(10) F 4 s( 96.66%)p 0.00( 0.25%)d 0.03( 3.09%) 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. (0.15873) BD*( 1) P 1 - F 2 ( 83.59%) 0.9143* P 1 s( 20.77%)p 3.14( 65.26%)d 0.67( 13.97%) 0.0000 0.0000 -0.4556 -0.0105 -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 2 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 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 -0.6974 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 3 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 92. (0.12049) BD*( 1) P 1 - F 4 ( 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 4 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 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 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 3) F 3 -- -- 90.0 120.0 -- -- -- -- 23. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 24. LP ( 3) F 4 -- -- 90.0 90.0 -- -- -- -- 26. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 27. LP ( 3) F 5 -- -- 90.0 60.0 -- -- -- -- 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 / 92. BD*( 1) P 1 - F 4 23.12 1.33 0.159 1. BD ( 1) P 1 - F 2 / 94. BD*( 1) P 1 - F 6 23.12 1.33 0.159 2. BD ( 1) P 1 - F 3 / 92. BD*( 1) P 1 - F 4 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 21.51 1.07 0.138 3. BD ( 1) P 1 - F 4 / 91. BD*( 1) P 1 - F 3 21.51 1.07 0.138 3. BD ( 1) P 1 - F 4 / 92. BD*( 1) P 1 - F 4 1.08 1.25 0.033 3. BD ( 1) P 1 - F 4 / 93. BD*( 1) P 1 - F 5 21.51 1.07 0.138 3. BD ( 1) P 1 - F 4 / 94. BD*( 1) P 1 - F 6 21.36 1.25 0.148 4. BD ( 1) P 1 - F 5 / 92. BD*( 1) P 1 - F 4 23.12 1.33 0.159 4. BD ( 1) P 1 - F 5 / 94. BD*( 1) P 1 - F 6 23.12 1.33 0.159 5. BD ( 1) P 1 - F 6 / 90. BD*( 1) P 1 - F 2 21.51 1.07 0.138 5. BD ( 1) P 1 - F 6 / 91. BD*( 1) P 1 - F 3 21.51 1.07 0.138 5. BD ( 1) P 1 - F 6 / 92. BD*( 1) P 1 - F 4 21.36 1.25 0.148 5. BD ( 1) P 1 - F 6 / 93. BD*( 1) P 1 - F 5 21.51 1.07 0.138 5. BD ( 1) P 1 - F 6 / 94. BD*( 1) P 1 - F 6 1.08 1.25 0.033 7. CR ( 2) P 1 / 90. BD*( 1) P 1 - F 2 0.71 11.93 0.086 7. CR ( 2) P 1 / 91. BD*( 1) P 1 - F 3 0.71 11.93 0.086 7. CR ( 2) P 1 / 92. BD*( 1) P 1 - F 4 0.89 12.12 0.096 7. CR ( 2) P 1 / 93. BD*( 1) P 1 - F 5 0.71 11.93 0.086 7. CR ( 2) P 1 / 94. BD*( 1) P 1 - F 6 0.89 12.12 0.096 11. CR ( 1) F 2 / 32. RY*( 2) P 1 0.70 25.16 0.120 12. CR ( 1) F 3 / 31. RY*( 1) P 1 0.52 25.16 0.104 13. CR ( 1) F 4 / 35. RY*( 5) P 1 0.73 24.83 0.120 13. CR ( 1) F 4 / 94. BD*( 1) P 1 - F 6 2.37 24.91 0.224 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 / 92. BD*( 1) P 1 - F 4 2.37 24.91 0.224 16. LP ( 1) F 2 / 32. RY*( 2) P 1 0.83 1.73 0.034 16. LP ( 1) F 2 / 36. RY*( 6) P 1 1.27 1.56 0.040 16. LP ( 1) F 2 / 91. BD*( 1) P 1 - F 3 1.30 1.34 0.039 16. LP ( 1) F 2 / 92. BD*( 1) P 1 - F 4 0.70 1.53 0.030 16. LP ( 1) F 2 / 93. BD*( 1) P 1 - F 5 1.30 1.34 0.039 16. LP ( 1) F 2 / 94. BD*( 1) P 1 - F 6 0.70 1.53 0.030 17. LP ( 2) F 2 / 33. RY*( 3) P 1 4.19 1.09 0.060 17. LP ( 2) F 2 / 92. BD*( 1) P 1 - F 4 4.74 0.87 0.059 17. LP ( 2) F 2 / 94. BD*( 1) P 1 - F 6 4.74 0.87 0.059 18. LP ( 3) F 2 / 31. RY*( 1) P 1 5.23 1.07 0.068 18. LP ( 3) F 2 / 37. RY*( 7) P 1 0.69 0.91 0.023 18. LP ( 3) F 2 / 91. BD*( 1) P 1 - F 3 8.99 0.69 0.072 18. LP ( 3) F 2 / 93. BD*( 1) P 1 - F 5 8.99 0.69 0.072 19. LP ( 1) F 3 / 31. RY*( 1) P 1 0.62 1.73 0.029 19. LP ( 1) F 3 / 37. RY*( 7) P 1 0.95 1.56 0.035 19. LP ( 1) F 3 / 90. BD*( 1) P 1 - F 2 1.30 1.34 0.039 19. LP ( 1) F 3 / 92. BD*( 1) P 1 - F 4 0.70 1.53 0.030 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 1.05 1.09 0.030 20. LP ( 2) F 3 / 34. RY*( 4) P 1 3.14 1.09 0.052 20. LP ( 2) F 3 / 92. BD*( 1) P 1 - F 4 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 1.31 1.07 0.034 21. LP ( 3) F 3 / 32. RY*( 2) P 1 3.92 1.07 0.059 21. LP ( 3) F 3 / 36. RY*( 6) P 1 0.52 0.91 0.020 21. LP ( 3) F 3 / 90. BD*( 1) P 1 - F 2 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 / 35. RY*( 5) P 1 2.59 1.41 0.054 22. LP ( 1) F 4 / 90. BD*( 1) P 1 - F 2 0.69 1.31 0.028 22. LP ( 1) F 4 / 91. BD*( 1) P 1 - F 3 0.69 1.31 0.028 22. LP ( 1) F 4 / 93. BD*( 1) P 1 - F 5 0.69 1.31 0.028 22. LP ( 1) F 4 / 94. BD*( 1) P 1 - F 6 7.58 1.49 0.098 23. LP ( 2) F 4 / 34. RY*( 4) P 1 4.54 1.05 0.062 23. LP ( 2) F 4 / 91. BD*( 1) P 1 - F 3 5.47 0.65 0.055 23. LP ( 2) F 4 / 93. BD*( 1) P 1 - F 5 5.47 0.65 0.055 24. LP ( 3) F 4 / 33. RY*( 3) P 1 4.54 1.05 0.062 24. LP ( 3) F 4 / 90. BD*( 1) P 1 - F 2 7.30 0.65 0.063 24. LP ( 3) F 4 / 91. BD*( 1) P 1 - F 3 1.82 0.65 0.032 24. LP ( 3) F 4 / 93. BD*( 1) P 1 - F 5 1.82 0.65 0.032 25. LP ( 1) F 5 / 31. RY*( 1) P 1 0.62 1.73 0.029 25. LP ( 1) F 5 / 37. RY*( 7) P 1 0.95 1.56 0.035 25. LP ( 1) F 5 / 90. BD*( 1) P 1 - F 2 1.30 1.34 0.039 25. LP ( 1) F 5 / 91. BD*( 1) P 1 - F 3 1.30 1.34 0.039 25. LP ( 1) F 5 / 92. BD*( 1) P 1 - F 4 0.70 1.53 0.030 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 / 92. BD*( 1) P 1 - F 4 4.74 0.87 0.059 26. LP ( 2) F 5 / 94. BD*( 1) P 1 - F 6 4.74 0.87 0.059 27. LP ( 3) F 5 / 31. RY*( 1) P 1 1.31 1.07 0.034 27. LP ( 3) F 5 / 32. RY*( 2) P 1 3.92 1.07 0.059 27. LP ( 3) F 5 / 36. RY*( 6) P 1 0.52 0.91 0.020 27. LP ( 3) F 5 / 90. BD*( 1) P 1 - F 2 8.99 0.69 0.072 27. LP ( 3) F 5 / 91. BD*( 1) P 1 - F 3 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 0.69 1.31 0.028 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 7.58 1.49 0.098 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 / 91. BD*( 1) P 1 - F 3 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 / 90. BD*( 1) P 1 - F 2 7.30 0.65 0.063 30. LP ( 3) F 6 / 91. BD*( 1) P 1 - F 3 1.82 0.65 0.032 30. LP ( 3) F 6 / 93. BD*( 1) P 1 - F 5 1.82 0.65 0.032 90. BD*( 1) P 1 - F 2 / 32. RY*( 2) P 1 15.66 0.39 0.220 90. BD*( 1) P 1 - F 2 / 36. RY*( 6) P 1 1.96 0.22 0.065 90. BD*( 1) P 1 - F 2 / 40. RY*( 1) F 2 0.58 1.59 0.096 90. BD*( 1) P 1 - F 2 / 92. BD*( 1) P 1 - F 4 27.88 0.18 0.171 90. BD*( 1) P 1 - F 2 / 94. BD*( 1) P 1 - F 6 27.88 0.18 0.171 91. BD*( 1) P 1 - F 3 / 31. RY*( 1) P 1 11.74 0.39 0.191 91. BD*( 1) P 1 - F 3 / 32. RY*( 2) P 1 3.91 0.39 0.110 91. BD*( 1) P 1 - F 3 / 37. RY*( 7) P 1 1.47 0.22 0.056 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 / 92. BD*( 1) P 1 - F 4 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 / 63. RY*( 4) F 4 0.79 1.06 0.106 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 / 92. BD*( 1) P 1 - F 4 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 1.95240 -0.93511 92(g),94(g) 2. BD ( 1) P 1 - F 3 1.95240 -0.93511 92(g),94(g) 3. BD ( 1) P 1 - F 4 1.92495 -0.85504 90(g),91(g),93(g),94(g) 92(g) 4. BD ( 1) P 1 - F 5 1.95240 -0.93511 92(g),94(g) 5. BD ( 1) P 1 - F 6 1.92495 -0.85504 90(g),91(g),93(g),92(g) 94(g) 6. CR ( 1) P 1 2.00000 -72.42868 7. CR ( 2) P 1 1.99995 -11.72109 92(g),94(g),90(g),91(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 1.99996 -24.55861 32(v) 12. CR ( 1) F 3 1.99996 -24.55861 31(v) 13. CR ( 1) F 4 1.99997 -24.51849 94(v),35(v) 14. CR ( 1) F 5 1.99996 -24.55861 31(v) 15. CR ( 1) F 6 1.99997 -24.51849 92(v),35(v) 16. LP ( 1) F 2 1.99130 -1.13068 91(v),93(v),36(v),32(v) 92(v),94(v) 17. LP ( 2) F 2 1.96752 -0.47460 92(v),94(v),33(v) 18. LP ( 3) F 2 1.91792 -0.47610 91(v),93(v),31(v),37(v) 19. LP ( 1) F 3 1.99130 -1.13068 90(v),93(v),37(v),92(v) 94(v),31(v) 20. LP ( 2) F 3 1.96752 -0.47460 92(v),94(v),34(v),33(v) 21. LP ( 3) F 3 1.91792 -0.47610 90(v),93(v),32(v),31(v) 36(v) 22. LP ( 1) F 4 1.99086 -1.09722 94(v),35(v),90(v),91(v) 93(v) 23. LP ( 2) F 4 1.95464 -0.44018 91(v),93(v),34(v) 24. LP ( 3) F 4 1.95464 -0.44018 90(v),33(v),91(v),93(v) 25. LP ( 1) F 5 1.99130 -1.13068 90(v),91(v),37(v),92(v) 94(v),31(v) 26. LP ( 2) F 5 1.96752 -0.47460 92(v),94(v),34(v),33(v) 27. LP ( 3) F 5 1.91792 -0.47610 90(v),91(v),32(v),31(v) 36(v) 28. LP ( 1) F 6 1.99086 -1.09722 92(v),35(v),90(v),91(v) 93(v) 29. LP ( 2) F 6 1.95464 -0.44018 91(v),93(v),34(v) 30. LP ( 3) F 6 1.95464 -0.44018 90(v),33(v),91(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 0.00057 1.80256 41. RY*( 2) F 2 0.00023 1.38403 42. RY*( 3) F 2 0.00019 2.29118 43. RY*( 4) F 2 0.00009 1.77991 44. RY*( 5) F 2 0.00007 1.65087 45. RY*( 6) F 2 0.00003 1.77158 46. RY*( 7) F 2 0.00001 1.84148 47. RY*( 8) F 2 0.00002 3.71118 48. RY*( 9) F 2 0.00001 2.16125 49. RY*( 10) F 2 0.00000 1.46608 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 3.79076 58. RY*( 9) F 3 0.00000 1.79125 59. RY*( 10) F 3 0.00000 1.75650 60. RY*( 1) F 4 0.00038 2.74778 61. RY*( 2) F 4 0.00020 1.47418 62. RY*( 3) F 4 0.00020 1.47418 63. RY*( 4) F 4 0.00013 1.45942 64. RY*( 5) F 4 0.00001 2.57004 65. RY*( 6) F 4 0.00001 1.66982 66. RY*( 7) F 4 0.00002 1.90456 67. RY*( 8) F 4 0.00002 1.90456 68. RY*( 9) F 4 0.00001 1.66983 69. RY*( 10) F 4 0.00001 3.13305 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 0.15873 0.21090 91(g),93(g),92(g),94(g) 32(g),36(g),40(g) 91. BD*( 1) P 1 - F 3 0.15873 0.21090 90(g),93(g),92(g),94(g) 31(g),32(g),37(g),50(g) 92. BD*( 1) P 1 - F 4 0.12049 0.39542 94(g),90(g),91(g),93(g) 35(g),63(g) 93. BD*( 1) P 1 - F 5 0.15873 0.21090 90(g),91(g),92(g),94(g) 31(g),32(g),37(g),70(g) 94. BD*( 1) P 1 - F 6 0.12049 0.39542 92(g),90(g),91(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 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.3891 -8.3561 -0.0314 -0.0038 0.0026 2.9272 Low frequencies --- 172.3212 172.3213 478.0949 Diagonal vibrational polarizability: 10.4617253 10.4619146 14.1391467 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' E" Frequencies -- 172.3212 172.3213 478.0948 Red. masses -- 19.0269 19.0269 18.9984 Frc consts -- 0.3329 0.3329 2.5586 IR Inten -- 0.0345 0.0344 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.05 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.09 0.00 0.67 0.00 0.00 0.00 0.00 0.62 3 9 -0.33 0.48 0.00 0.10 -0.33 0.00 0.00 0.00 -0.31 4 9 0.00 -0.39 0.00 -0.39 0.00 0.00 0.00 0.46 0.00 5 9 0.33 0.48 0.00 0.10 0.33 0.00 0.00 0.00 -0.31 6 9 0.00 -0.39 0.00 -0.39 0.00 0.00 0.00 -0.46 0.00 4 5 6 E" E' E' Frequencies -- 478.0952 503.1087 503.1092 Red. masses -- 18.9984 20.6729 20.6729 Frc consts -- 2.5586 3.0830 3.0830 IR Inten -- 0.0000 37.8993 37.8988 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.37 0.00 0.37 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.47 0.00 -0.26 0.00 0.00 3 9 0.00 0.00 0.54 0.32 -0.08 0.00 0.29 0.32 0.00 4 9 -0.46 0.00 0.00 0.00 -0.46 0.00 -0.46 0.00 0.00 5 9 0.00 0.00 -0.54 -0.32 -0.08 0.00 0.29 -0.32 0.00 6 9 0.46 0.00 0.00 0.00 -0.46 0.00 -0.46 0.00 0.00 7 8 9 A2" A1' A1' Frequencies -- 544.0801 668.9281 783.7935 Red. masses -- 20.3763 18.9984 18.9984 Frc consts -- 3.5539 5.0087 6.8766 IR Inten -- 47.3559 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.44 0.00 -0.34 0.00 0.00 0.47 0.00 3 9 0.00 0.00 0.44 0.29 0.17 0.00 -0.41 -0.23 0.00 4 9 0.00 0.00 -0.39 0.00 0.00 0.57 0.00 0.00 0.41 5 9 0.00 0.00 0.44 -0.29 0.17 0.00 0.41 -0.23 0.00 6 9 0.00 0.00 -0.39 0.00 0.00 -0.57 0.00 0.00 -0.41 10 11 12 A2" E' E' Frequencies -- 996.8335 1020.4770 1020.4776 Red. masses -- 24.4805 24.0202 24.0202 Frc consts -- 14.3323 14.7378 14.7379 IR Inten -- 363.1157 247.7084 247.7042 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.68 0.00 0.65 0.00 0.65 0.00 0.00 2 9 0.00 0.00 -0.02 0.00 -0.62 0.00 -0.05 0.00 0.00 3 9 0.00 0.00 -0.02 -0.24 -0.19 0.00 -0.48 -0.24 0.00 4 9 0.00 0.00 -0.52 0.00 -0.02 0.00 -0.02 0.00 0.00 5 9 0.00 0.00 -0.02 0.24 -0.19 0.00 -0.48 0.24 0.00 6 9 0.00 0.00 -0.52 0.00 -0.02 0.00 -0.02 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Molecular mass: 125.96578 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 501.29434 596.52068 596.52068 X 0.00000 0.85465 0.51920 Y 0.00000 -0.51920 0.85465 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17278 0.14520 0.14520 Rotational constants (GHZ): 3.60016 3.02545 3.02545 Zero-point vibrational energy 43912.8 (Joules/Mol) 10.49540 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 247.93 247.93 687.87 687.87 723.86 (Kelvin) 723.86 782.81 962.44 1127.70 1434.22 1468.24 1468.24 Zero-point correction= 0.016725 (Hartree/Particle) Thermal correction to Energy= 0.022202 Thermal correction to Enthalpy= 0.023146 Thermal correction to Gibbs Free Energy= -0.011285 Sum of electronic and zero-point Energies= -840.659621 Sum of electronic and thermal Energies= -840.654144 Sum of electronic and thermal Enthalpies= -840.653200 Sum of electronic and thermal Free Energies= -840.687631 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.932 18.610 72.467 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.406 Rotational 0.889 2.981 23.120 Vibrational 12.154 12.648 8.941 Vibration 1 0.626 1.877 2.410 Vibration 2 0.626 1.877 2.410 Vibration 3 0.835 1.299 0.715 Vibration 4 0.835 1.299 0.715 Vibration 5 0.858 1.243 0.650 Vibration 6 0.858 1.243 0.650 Vibration 7 0.899 1.153 0.557 Q Log10(Q) Ln(Q) Total Bot 0.155200D+06 5.190891 11.952468 Total V=0 0.765710D+13 12.884065 29.666655 Vib (Bot) 0.110838D-06 -6.955310 -16.015193 Vib (Bot) 1 0.116859D+01 0.067661 0.155796 Vib (Bot) 2 0.116859D+01 0.067661 0.155796 Vib (Bot) 3 0.350390D+00 -0.455448 -1.048709 Vib (Bot) 4 0.350390D+00 -0.455449 -1.048710 Vib (Bot) 5 0.325773D+00 -0.487085 -1.121555 Vib (Bot) 6 0.325772D+00 -0.487086 -1.121556 Vib (Bot) 7 0.290073D+00 -0.537493 -1.237623 Vib (V=0) 0.546844D+01 0.737863 1.698993 Vib (V=0) 1 0.177106D+01 0.248234 0.571579 Vib (V=0) 2 0.177106D+01 0.248234 0.571579 Vib (V=0) 3 0.111055D+01 0.045539 0.104857 Vib (V=0) 4 0.111055D+01 0.045539 0.104857 Vib (V=0) 5 0.109676D+01 0.040113 0.092365 Vib (V=0) 6 0.109676D+01 0.040113 0.092364 Vib (V=0) 7 0.107805D+01 0.032639 0.075154 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.555692D+08 7.744834 17.833139 Rotational 0.251981D+05 4.401367 10.134522 ***** 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 0.000025630 -0.000044393 0.000000000 3 9 -0.000051260 0.000000000 0.000000000 4 9 0.000000000 0.000000000 -0.000298954 5 9 0.000025630 0.000044393 0.000000000 6 9 0.000000000 0.000000000 0.000298954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298954 RMS 0.000101825 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298954 RMS 0.000090080 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.02565 0.03235 0.10827 0.14450 0.18861 Eigenvalues --- 0.29617 0.32171 0.37957 0.41912 0.42319 Eigenvalues --- 0.42333 0.44168 Angle between quadratic step and forces= 6.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96570 -0.00005 0.00000 -0.00023 -0.00023 2.96547 R2 2.96570 -0.00005 0.00000 -0.00023 -0.00023 2.96547 R3 3.01707 0.00030 0.00000 0.00087 0.00087 3.01794 R4 2.96570 -0.00005 0.00000 -0.00023 -0.00023 2.96547 R5 3.01707 0.00030 0.00000 0.00087 0.00087 3.01794 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-2.770923D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5694 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.5694 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.5966 -DE/DX = 0.0003 ! ! 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) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 120.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A10 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,3) -120.0 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 90.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 120.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,5) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-024|Freq|RB3LYP|6-31G(d,p)|F5P1|AJ3318| 01-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||pf5 optimisation||0,1|P,-0.13561301,-0.59699715,0.746 91117|F,-0.9203034468,0.762126553,0.74691117|F,1.4337678621,-0.5969971 491,0.74691117|F,-0.13561301,-0.59699715,-0.8496524497|F,-0.9203034453 ,-1.9561208539,0.74691117|F,-0.13561301,-0.59699715,2.3434747897||Vers ion=EM64W-G09RevD.01|State=1-A1'|HF=-840.676346|RMSD=8.950e-010|RMSF=1 .018e-004|ZeroPoint=0.0167255|Thermal=0.022202|Dipole=0.,0.,0.|DipoleD eriv=2.5672455,-0.000011,0.,-0.000011,2.5672583,0.,0.,0.,3.0979861,-0. 4595558,0.2079402,0.,0.2079402,-0.6996645,0.,0.,0.,-0.4592346,-0.81972 48,0.0000083,0.,0.0000014,-0.3395073,0.,0.,0.,-0.4592283,-0.4141999,-0 .0000017,0.0000073,-0.0000017,-0.414198,-0.0000126,-0.0000142,0.000024 7,-0.8601538,-0.4595575,-0.2079413,0.,-0.2079344,-0.6996746,0.,0.,0.,- 0.4592283,-0.4141999,-0.0000017,-0.0000073,-0.0000017,-0.414198,0.0000 126,0.0000142,-0.0000247,-0.8601538|Polar=19.843469,-0.0001311,19.8436 204,0.,0.,20.4818989|PG=D03H [O(P1),C3(F1.F1),3C2(F1)]|NImag=0||0.7223 5268,0.00000056,0.72235203,0.,0.,0.73531724,-0.13088435,0.12016155,0., 0.11670275,0.12016155,-0.26963495,0.,-0.16236547,0.30418625,0.,0.,-0.0 6134914,0.,0.,0.10256061,-0.33901186,0.00000044,0.,-0.00257343,0.00008 510,0.,0.39792800,0.00000012,-0.06150957,0.,0.01103280,0.00384548,0.,0 .,0.02296101,0.,0.,-0.06134908,0.,0.,0.00724312,0.,0.,0.10256061,-0.06 078471,-0.00000023,0.00000042,0.00485009,0.01832257,0.02342061,-0.0268 8556,0.00000002,-0.04684125,0.07347002,-0.00000023,-0.06078444,-0.0000 0072,0.01832257,-0.01630699,-0.04056568,0.,0.01542861,0.00000004,0.000 00025,0.07346973,-0.00000232,0.00000402,-0.27563504,0.01161820,-0.0201 2331,-0.02784885,-0.02323435,-0.00000006,-0.02784895,-0.00000007,0.000 00013,0.36096478,-0.13088490,-0.12016204,0.,0.00705494,0.00547385,0.,- 0.00257343,-0.01103280,0.,0.00485007,-0.01832256,0.01161723,0.11670275 ,-0.12016172,-0.26963652,0.,-0.00547385,-0.00578289,0.,-0.00008510,0.0 0384548,0.,-0.01832259,-0.01630702,0.02012150,0.16236547,0.30418625,0. ,0.,-0.06134908,0.,0.,0.00724312,0.,0.,0.00724312,0.02342059,0.0405657 3,-0.02784895,0.,0.,0.10256061,-0.06078471,-0.00000023,-0.00000042,0.0 0485009,0.01832257,-0.02342061,-0.02688556,0.00000002,0.04684125,0.004 50012,-0.00000003,0.00000023,0.00485007,-0.01832259,-0.02342059,0.0734 7002,-0.00000023,-0.06078444,0.00000072,0.01832257,-0.01630699,0.04056 568,0.,0.01542861,-0.00000004,-0.00000003,0.00450016,-0.00000040,-0.01 832256,-0.01630702,-0.04056573,0.00000025,0.07346973,0.00000232,-0.000 00402,-0.27563503,-0.01161819,0.02012330,-0.02784885,0.02323434,0.0000 0006,-0.02784895,-0.00000023,0.00000040,-0.00178278,-0.01161722,-0.020 12149,-0.02784895,0.00000007,-0.00000013,0.36096478||0.,0.,0.,-0.00002 563,0.00004439,0.,0.00005126,0.,0.,0.,0.,0.00029895,-0.00002563,-0.000 04439,0.,0.,0.,-0.00029895|||@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 01 09:22:39 2019.