Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4932. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zm1116\1styearlab\ZoharMS_tfe_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- TFE optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.51703 0.94427 0. C 2.1923 2.11925 0. F 0.16703 0.94427 0. F 2.18971 -0.2262 0. F 3.5423 2.11925 0. F 1.51962 3.28972 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.35 estimate D2E/DX2 ! ! R3 R(1,4) 1.35 estimate D2E/DX2 ! ! R4 R(2,5) 1.35 estimate D2E/DX2 ! ! R5 R(2,6) 1.35 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.2269 estimate D2E/DX2 ! ! A6 A(5,2,6) 119.8865 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517028 0.944272 0.000000 2 6 0 2.192302 2.119250 0.000000 3 9 0 0.167028 0.944272 0.000000 4 9 0 2.189711 -0.226196 0.000000 5 9 0 3.542302 2.119250 0.000000 6 9 0 1.519619 3.289719 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 F 1.350000 2.341433 0.000000 4 F 1.350000 2.345448 2.336931 0.000000 5 F 2.341433 1.350000 3.573940 2.707512 0.000000 6 F 2.345448 1.350000 2.707512 3.579201 2.336931 6 6 F 0.000000 Stoichiometry C2F4 Framework group C2H[SGH(C2F4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001005 0.677599 0.000000 2 6 0 -0.001005 -0.677599 0.000000 3 9 0 -1.168464 1.352018 0.000000 4 9 0 1.168464 1.355493 0.000000 5 9 0 1.168464 -1.352018 0.000000 6 9 0 -1.168464 -1.355493 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8709305 3.3626852 1.9893333 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of AG symmetry. There are 12 symmetry adapted cartesian basis functions of BG symmetry. There are 12 symmetry adapted cartesian basis functions of AU symmetry. There are 33 symmetry adapted cartesian basis functions of BU symmetry. There are 33 symmetry adapted basis functions of AG symmetry. There are 12 symmetry adapted basis functions of BG symmetry. There are 12 symmetry adapted basis functions of AU symmetry. There are 33 symmetry adapted basis functions of BU symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.8160404772 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= 90 RedAO= T EigKep= 1.94D-03 NBF= 33 12 12 33 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 33 12 12 33 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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 (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BG) (BU) (AU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (AU) (AG) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (BG) (AU) (AU) (AG) (BU) (AG) (BU) (BU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=10646878. 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) = -475.492133851 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BG) (BU) (AU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (AU) (AG) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (BG) (AU) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -24.75561 -24.75561 -24.75516 -24.75516 -10.37726 Alpha occ. eigenvalues -- -10.37654 -1.28913 -1.27363 -1.24552 -1.23432 Alpha occ. eigenvalues -- -0.79682 -0.65323 -0.60297 -0.60058 -0.56092 Alpha occ. eigenvalues -- -0.54213 -0.49950 -0.47146 -0.45767 -0.45622 Alpha occ. eigenvalues -- -0.45200 -0.43636 -0.43292 -0.25560 Alpha virt. eigenvalues -- 0.01177 0.07913 0.08320 0.10070 0.36926 Alpha virt. eigenvalues -- 0.38785 0.47644 0.48477 0.50295 0.51291 Alpha virt. eigenvalues -- 0.57675 0.59141 0.60570 0.92969 1.03359 Alpha virt. eigenvalues -- 1.04773 1.08694 1.09132 1.16172 1.17173 Alpha virt. eigenvalues -- 1.22732 1.25678 1.26790 1.31272 1.34940 Alpha virt. eigenvalues -- 1.35774 1.36813 1.43029 1.44676 1.49564 Alpha virt. eigenvalues -- 1.63692 1.66407 1.72162 1.73415 1.76318 Alpha virt. eigenvalues -- 1.80048 1.80373 1.81127 1.82788 1.83833 Alpha virt. eigenvalues -- 1.87478 1.90164 1.92108 1.92349 1.95071 Alpha virt. eigenvalues -- 2.03319 2.18338 2.20395 2.26153 2.32676 Alpha virt. eigenvalues -- 2.38357 2.56109 2.64053 2.66773 2.68164 Alpha virt. eigenvalues -- 2.91285 2.96160 3.00191 3.17676 3.23590 Alpha virt. eigenvalues -- 3.91380 4.20437 4.26212 4.52133 5.04512 Alpha virt. eigenvalues -- 5.95207 Molecular Orbital Coefficients: 1 2 3 4 5 (BU)--O (AG)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -24.75561 -24.75561 -24.75516 -24.75516 -10.37726 1 1 C 1S -0.00002 0.00001 -0.00002 0.00001 0.70197 2 2S 0.00000 0.00028 -0.00001 0.00028 0.03305 3 2PX 0.00040 0.00036 -0.00041 -0.00036 0.00000 4 2PY 0.00024 0.00029 0.00023 0.00029 0.00123 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00064 -0.00046 0.00063 -0.00046 -0.00228 7 3PX -0.00041 -0.00089 0.00042 0.00087 0.00004 8 3PY -0.00092 -0.00015 -0.00090 -0.00015 0.00089 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00035 0.00028 0.00035 0.00028 -0.00578 11 4YY 0.00024 0.00005 0.00024 0.00005 -0.00609 12 4ZZ -0.00007 -0.00001 -0.00006 -0.00001 -0.00680 13 4XY 0.00017 0.00012 -0.00017 -0.00012 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00002 0.00001 0.00002 0.00001 0.70197 17 2S 0.00000 0.00028 0.00001 0.00028 0.03305 18 2PX 0.00040 -0.00036 -0.00041 0.00036 0.00000 19 2PY 0.00024 -0.00029 0.00023 -0.00029 -0.00123 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00064 -0.00046 -0.00063 -0.00046 -0.00228 22 3PX -0.00041 0.00089 0.00042 -0.00087 -0.00004 23 3PY -0.00092 0.00015 -0.00090 0.00015 -0.00089 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00035 0.00028 -0.00035 0.00028 -0.00578 26 4YY -0.00024 0.00005 -0.00024 0.00005 -0.00609 27 4ZZ 0.00007 -0.00001 0.00006 -0.00001 -0.00680 28 4XY -0.00017 0.00012 0.00017 -0.00012 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 F 1S 0.00423 -0.00090 0.70213 0.70215 0.00002 32 2S 0.00013 0.00032 0.01379 0.01381 0.00039 33 2PX 0.00002 0.00003 0.00048 0.00049 0.00012 34 2PY -0.00001 -0.00004 -0.00027 -0.00027 0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00001 -0.00110 0.01102 0.01103 -0.00131 37 3PX -0.00007 -0.00017 -0.00024 -0.00022 -0.00128 38 3PY 0.00014 0.00018 0.00018 0.00011 0.00025 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00011 0.00017 -0.00598 -0.00592 -0.00037 41 4YY -0.00005 0.00023 -0.00579 -0.00577 0.00029 42 4ZZ -0.00002 0.00029 -0.00571 -0.00567 0.00036 43 4XY 0.00004 0.00003 0.00020 0.00017 0.00032 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S 0.70213 0.70215 -0.00423 0.00102 0.00002 47 2S 0.01379 0.01380 -0.00004 0.00035 0.00041 48 2PX -0.00048 -0.00049 -0.00001 -0.00003 -0.00012 49 2PY -0.00027 -0.00027 0.00000 -0.00004 0.00003 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.01102 0.01106 -0.00014 -0.00106 -0.00139 52 3PX 0.00024 0.00021 0.00006 0.00017 0.00129 53 3PY 0.00018 0.00011 0.00014 0.00018 0.00026 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00598 -0.00593 -0.00004 0.00015 -0.00036 56 4YY -0.00579 -0.00577 0.00002 0.00021 0.00030 57 4ZZ -0.00571 -0.00567 0.00005 0.00027 0.00037 58 4XY -0.00020 -0.00017 -0.00004 -0.00003 -0.00032 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 F 1S -0.00423 -0.00090 -0.70213 0.70215 0.00002 62 2S -0.00013 0.00032 -0.01379 0.01381 0.00039 63 2PX 0.00002 -0.00003 0.00048 -0.00049 -0.00012 64 2PY -0.00001 0.00004 -0.00027 0.00027 -0.00003 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 -0.00110 -0.01102 0.01103 -0.00131 67 3PX -0.00007 0.00017 -0.00024 0.00022 0.00128 68 3PY 0.00014 -0.00018 0.00018 -0.00011 -0.00025 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00011 0.00017 0.00598 -0.00592 -0.00037 71 4YY 0.00005 0.00023 0.00579 -0.00577 0.00029 72 4ZZ 0.00002 0.00029 0.00571 -0.00567 0.00036 73 4XY -0.00004 0.00003 -0.00020 0.00017 0.00032 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 F 1S -0.70213 0.70215 0.00423 0.00102 0.00002 77 2S -0.01379 0.01380 0.00004 0.00035 0.00041 78 2PX -0.00048 0.00049 -0.00001 0.00003 0.00012 79 2PY -0.00027 0.00027 0.00000 0.00004 -0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.01102 0.01106 0.00014 -0.00106 -0.00139 82 3PX 0.00024 -0.00021 0.00006 -0.00017 -0.00129 83 3PY 0.00018 -0.00011 0.00014 -0.00018 -0.00026 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00598 -0.00593 0.00004 0.00015 -0.00036 86 4YY 0.00579 -0.00577 -0.00002 0.00021 0.00030 87 4ZZ 0.00571 -0.00567 -0.00005 0.00027 0.00037 88 4XY 0.00020 -0.00017 0.00004 -0.00003 -0.00032 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (BU)--O (AG)--O (BU)--O (BU)--O (AG)--O Eigenvalues -- -10.37654 -1.28913 -1.27363 -1.24552 -1.23432 1 1 C 1S 0.70235 -0.06733 -0.05441 -0.00026 -0.00021 2 2S 0.03406 0.12534 0.10041 0.00049 0.00042 3 2PX 0.00000 0.00013 0.00046 -0.10756 -0.09783 4 2PY 0.00092 0.03331 0.06901 0.00029 -0.00021 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01212 0.03229 0.02302 -0.00002 0.00017 7 3PX 0.00001 -0.00017 0.00002 -0.00142 0.02868 8 3PY 0.00563 -0.00759 -0.00117 0.00009 0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00519 0.00938 0.01056 0.00011 0.00005 11 4YY -0.00582 -0.00055 -0.01079 -0.00012 -0.00003 12 4ZZ -0.00643 -0.01269 -0.01123 -0.00005 -0.00003 13 4XY 0.00000 0.00009 0.00009 -0.01554 -0.02114 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.70235 -0.06733 0.05441 0.00026 -0.00021 17 2S -0.03406 0.12534 -0.10041 -0.00049 0.00042 18 2PX 0.00000 -0.00013 0.00046 -0.10756 0.09783 19 2PY 0.00092 -0.03331 0.06901 0.00029 0.00021 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01212 0.03229 -0.02302 0.00002 0.00017 22 3PX 0.00001 0.00017 0.00002 -0.00142 -0.02868 23 3PY 0.00563 0.00759 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0.00000 0.00000 0.00000 0.00000 0.30336 85 4XX -0.00051 0.00594 0.00000 0.00000 0.00000 86 4YY -0.00046 0.00375 0.00000 0.00000 0.00000 87 4ZZ -0.00043 0.00265 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.63248 82 3PX 0.00000 0.26621 83 3PY 0.00000 0.00000 0.35197 84 3PZ 0.00000 0.00000 0.00000 0.41822 85 4XX 0.00267 0.00000 0.00000 0.00000 0.00342 86 4YY 0.00375 0.00000 0.00000 0.00000 0.00015 87 4ZZ 0.00298 0.00000 0.00000 0.00000 0.00023 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00117 87 4ZZ 0.00009 0.00038 88 4XY 0.00000 0.00000 0.00104 89 4XZ 0.00000 0.00000 0.00000 0.00104 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 Gross orbital populations: 1 1 1 C 1S 1.99158 2 2S 0.68912 3 2PX 0.51324 4 2PY 0.67560 5 2PZ 0.73345 6 3S 0.30299 7 3PX 0.02215 8 3PY 0.12812 9 3PZ 0.40113 10 4XX 0.01512 11 4YY 0.00683 12 4ZZ -0.02643 13 4XY 0.03350 14 4XZ 0.01472 15 4YZ 0.01693 16 2 C 1S 1.99158 17 2S 0.68912 18 2PX 0.51324 19 2PY 0.67560 20 2PZ 0.73345 21 3S 0.30299 22 3PX 0.02215 23 3PY 0.12812 24 3PZ 0.40113 25 4XX 0.01512 26 4YY 0.00683 27 4ZZ -0.02643 28 4XY 0.03350 29 4XZ 0.01472 30 4YZ 0.01693 31 3 F 1S 1.99321 32 2S 0.95420 33 2PX 0.97494 34 2PY 1.12776 35 2PZ 1.19461 36 3S 0.96534 37 3PX 0.58497 38 3PY 0.67063 39 3PZ 0.71698 40 4XX 0.02745 41 4YY 0.01303 42 4ZZ 0.00680 43 4XY 0.00589 44 4XZ 0.00379 45 4YZ 0.00157 46 4 F 1S 1.99321 47 2S 0.95430 48 2PX 0.97575 49 2PY 1.12674 50 2PZ 1.19462 51 3S 0.96532 52 3PX 0.58546 53 3PY 0.67003 54 3PZ 0.71683 55 4XX 0.02736 56 4YY 0.01309 57 4ZZ 0.00681 58 4XY 0.00591 59 4XZ 0.00378 60 4YZ 0.00158 61 5 F 1S 1.99321 62 2S 0.95420 63 2PX 0.97494 64 2PY 1.12776 65 2PZ 1.19461 66 3S 0.96534 67 3PX 0.58497 68 3PY 0.67063 69 3PZ 0.71698 70 4XX 0.02745 71 4YY 0.01303 72 4ZZ 0.00680 73 4XY 0.00589 74 4XZ 0.00379 75 4YZ 0.00157 76 6 F 1S 1.99321 77 2S 0.95430 78 2PX 0.97575 79 2PY 1.12674 80 2PZ 1.19462 81 3S 0.96532 82 3PX 0.58546 83 3PY 0.67003 84 3PZ 0.71683 85 4XX 0.02736 86 4YY 0.01309 87 4ZZ 0.00681 88 4XY 0.00591 89 4XZ 0.00378 90 4YZ 0.00158 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.644059 0.395268 0.289441 0.290472 -0.050637 -0.050562 2 C 0.395268 4.644059 -0.050637 -0.050562 0.289441 0.290472 3 F 0.289441 -0.050637 9.024378 -0.022660 0.000244 0.000400 4 F 0.290472 -0.050562 -0.022660 9.022907 0.000400 0.000237 5 F -0.050637 0.289441 0.000244 0.000400 9.024378 -0.022660 6 F -0.050562 0.290472 0.000400 0.000237 -0.022660 9.022907 Mulliken charges: 1 1 C 0.481960 2 C 0.481960 3 F -0.241166 4 F -0.240794 5 F -0.241166 6 F -0.240794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.481960 2 C 0.481960 3 F -0.241166 4 F -0.240794 5 F -0.241166 6 F -0.240794 Electronic spatial extent (au): = 498.3088 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= -31.2750 YY= -30.8320 ZZ= -28.6937 XY= 0.0103 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0081 YY= -0.5651 ZZ= 1.5732 XY= 0.0103 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.4284 YYYY= -254.9259 ZZZZ= -19.8575 XXXY= -0.1125 XXXZ= 0.0000 YYYX= -0.1103 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.2320 XXZZ= -31.4741 YYZZ= -44.4309 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0413 N-N= 2.398160404772D+02 E-N=-1.607899872539D+03 KE= 4.718595480898D+02 Symmetry AG KE= 2.241798531524D+02 Symmetry BG KE= 1.220104172679D+01 Symmetry AU KE= 1.598968456407D+01 Symmetry BU KE= 2.194889686466D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -24.755607 37.082668 2 (AG)--O -24.755606 37.083034 3 (BU)--O -24.755160 37.082668 4 (AG)--O -24.755160 37.083072 5 (AG)--O -10.377264 15.883831 6 (BU)--O -10.376542 15.896918 7 (AG)--O -1.289133 3.421659 8 (BU)--O -1.273626 3.591670 9 (BU)--O -1.245520 3.754044 10 (AG)--O -1.234317 3.893393 11 (AG)--O -0.796816 2.377944 12 (BU)--O -0.653231 3.028879 13 (BU)--O -0.602969 2.850396 14 (AG)--O -0.600576 2.555941 15 (AG)--O -0.560922 3.111063 16 (AU)--O -0.542126 2.254308 17 (BG)--O -0.499503 2.842728 18 (BU)--O -0.471464 3.186301 19 (BG)--O -0.457672 3.257793 20 (BU)--O -0.456218 3.270941 21 (AU)--O -0.452001 3.309884 22 (AG)--O -0.436360 3.194827 23 (AG)--O -0.432920 3.485164 24 (AU)--O -0.255604 2.430650 25 (BG)--V 0.011773 2.392348 26 (BU)--V 0.079128 3.030017 27 (BU)--V 0.083200 3.754458 28 (AG)--V 0.100697 3.218352 29 (BU)--V 0.369259 2.194751 30 (AG)--V 0.387850 3.772441 31 (AG)--V 0.476436 2.249594 32 (AU)--V 0.484770 1.924568 33 (BU)--V 0.502947 2.232735 34 (BU)--V 0.512908 2.782691 35 (AG)--V 0.576747 2.181420 36 (BG)--V 0.591411 2.076045 37 (AG)--V 0.605705 2.082065 38 (BU)--V 0.929694 2.504941 39 (AG)--V 1.033590 3.104637 40 (BU)--V 1.047726 3.399266 41 (BU)--V 1.086942 3.319565 42 (BG)--V 1.091321 4.388167 43 (AU)--V 1.161720 4.617960 44 (AU)--V 1.171728 3.720760 45 (AG)--V 1.227317 3.702736 46 (AG)--V 1.256779 3.719144 47 (BU)--V 1.267905 4.117537 48 (AG)--V 1.312717 4.507752 49 (AU)--V 1.349401 3.244334 50 (BG)--V 1.357738 4.274651 51 (BG)--V 1.368132 2.704761 52 (BU)--V 1.430289 4.151068 53 (AU)--V 1.446757 2.601118 54 (AG)--V 1.495637 3.533417 55 (BU)--V 1.636918 4.039335 56 (AG)--V 1.664065 3.300771 57 (AG)--V 1.721622 3.023997 58 (BG)--V 1.734146 2.825307 59 (BU)--V 1.763179 3.879111 60 (BG)--V 1.800484 2.823081 61 (AU)--V 1.803727 2.820087 62 (AU)--V 1.811270 2.853651 63 (AG)--V 1.827881 3.315992 64 (BU)--V 1.838334 3.128755 65 (AG)--V 1.874783 3.265201 66 (BU)--V 1.901644 3.185947 67 (BG)--V 1.921079 3.317764 68 (BU)--V 1.923490 3.116312 69 (BU)--V 1.950709 3.472349 70 (AG)--V 2.033190 3.325792 71 (BU)--V 2.183382 4.059252 72 (AU)--V 2.203952 3.547805 73 (AG)--V 2.261529 3.756797 74 (BU)--V 2.326757 4.430050 75 (BG)--V 2.383569 3.632279 76 (BG)--V 2.561088 3.893832 77 (AU)--V 2.640529 3.943151 78 (AG)--V 2.667726 4.602159 79 (AG)--V 2.681637 6.093086 80 (BU)--V 2.912851 5.888754 81 (AG)--V 2.961605 5.317951 82 (BU)--V 3.001915 6.083073 83 (BU)--V 3.176756 5.165139 84 (AG)--V 3.235904 5.132751 85 (AG)--V 3.913803 11.155942 86 (AG)--V 4.204371 10.317851 87 (BU)--V 4.262120 11.177150 88 (BU)--V 4.521331 12.490197 89 (BU)--V 5.045118 11.396910 90 (AG)--V 5.952072 16.046317 Total kinetic energy from orbitals= 4.718595480898D+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: TFE optimisation Storage needed: 24744 in NPA, 32721 in NBO ( 268435228 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99864 -10.29466 2 C 1 S Val( 2S) 0.82969 -0.27778 3 C 1 S Ryd( 3S) 0.00174 1.15540 4 C 1 S Ryd( 4S) 0.00073 3.52084 5 C 1 px Val( 2p) 0.53990 -0.06924 6 C 1 px Ryd( 3p) 0.01145 0.71317 7 C 1 py Val( 2p) 0.84033 -0.12415 8 C 1 py Ryd( 3p) 0.00806 0.66404 9 C 1 pz Val( 2p) 1.12828 -0.19487 10 C 1 pz Ryd( 3p) 0.00189 0.53773 11 C 1 dxy Ryd( 3d) 0.00320 2.32152 12 C 1 dxz Ryd( 3d) 0.00234 1.93749 13 C 1 dyz Ryd( 3d) 0.00270 1.90446 14 C 1 dx2y2 Ryd( 3d) 0.00305 2.38982 15 C 1 dz2 Ryd( 3d) 0.00062 2.27262 16 C 2 S Cor( 1S) 1.99864 -10.29466 17 C 2 S Val( 2S) 0.82969 -0.27778 18 C 2 S Ryd( 3S) 0.00174 1.15540 19 C 2 S Ryd( 4S) 0.00073 3.52084 20 C 2 px Val( 2p) 0.53990 -0.06924 21 C 2 px Ryd( 3p) 0.01145 0.71317 22 C 2 py Val( 2p) 0.84033 -0.12415 23 C 2 py Ryd( 3p) 0.00806 0.66404 24 C 2 pz Val( 2p) 1.12828 -0.19487 25 C 2 pz Ryd( 3p) 0.00189 0.53773 26 C 2 dxy Ryd( 3d) 0.00320 2.32152 27 C 2 dxz Ryd( 3d) 0.00234 1.93749 28 C 2 dyz Ryd( 3d) 0.00270 1.90446 29 C 2 dx2y2 Ryd( 3d) 0.00305 2.38982 30 C 2 dz2 Ryd( 3d) 0.00062 2.27262 31 F 3 S Cor( 1S) 1.99994 -24.51191 32 F 3 S Val( 2S) 1.84938 -1.30207 33 F 3 S Ryd( 3S) 0.00071 2.48751 34 F 3 S Ryd( 4S) 0.00004 4.32010 35 F 3 px Val( 2p) 1.66818 -0.45437 36 F 3 px Ryd( 3p) 0.00018 1.26330 37 F 3 py Val( 2p) 1.85963 -0.44686 38 F 3 py Ryd( 3p) 0.00036 1.34024 39 F 3 pz Val( 2p) 1.92995 -0.44184 40 F 3 pz Ryd( 3p) 0.00083 1.23694 41 F 3 dxy Ryd( 3d) 0.00120 2.34001 42 F 3 dxz Ryd( 3d) 0.00122 1.93973 43 F 3 dyz Ryd( 3d) 0.00045 1.84500 44 F 3 dx2y2 Ryd( 3d) 0.00154 2.14574 45 F 3 dz2 Ryd( 3d) 0.00036 2.02842 46 F 4 S Cor( 1S) 1.99994 -24.51236 47 F 4 S Val( 2S) 1.84934 -1.30233 48 F 4 S Ryd( 3S) 0.00071 2.49289 49 F 4 S Ryd( 4S) 0.00004 4.32471 50 F 4 px Val( 2p) 1.66910 -0.45464 51 F 4 px Ryd( 3p) 0.00018 1.26331 52 F 4 py Val( 2p) 1.85829 -0.44718 53 F 4 py Ryd( 3p) 0.00036 1.34005 54 F 4 pz Val( 2p) 1.92983 -0.44213 55 F 4 pz Ryd( 3p) 0.00083 1.23706 56 F 4 dxy Ryd( 3d) 0.00120 2.34158 57 F 4 dxz Ryd( 3d) 0.00122 1.93906 58 F 4 dyz Ryd( 3d) 0.00046 1.84521 59 F 4 dx2y2 Ryd( 3d) 0.00153 2.14398 60 F 4 dz2 Ryd( 3d) 0.00036 2.02767 61 F 5 S Cor( 1S) 1.99994 -24.51191 62 F 5 S Val( 2S) 1.84938 -1.30207 63 F 5 S Ryd( 3S) 0.00071 2.48751 64 F 5 S Ryd( 4S) 0.00004 4.32010 65 F 5 px Val( 2p) 1.66818 -0.45437 66 F 5 px Ryd( 3p) 0.00018 1.26330 67 F 5 py Val( 2p) 1.85963 -0.44686 68 F 5 py Ryd( 3p) 0.00036 1.34024 69 F 5 pz Val( 2p) 1.92995 -0.44184 70 F 5 pz Ryd( 3p) 0.00083 1.23694 71 F 5 dxy Ryd( 3d) 0.00120 2.34001 72 F 5 dxz Ryd( 3d) 0.00122 1.93973 73 F 5 dyz Ryd( 3d) 0.00045 1.84500 74 F 5 dx2y2 Ryd( 3d) 0.00154 2.14574 75 F 5 dz2 Ryd( 3d) 0.00036 2.02842 76 F 6 S Cor( 1S) 1.99994 -24.51236 77 F 6 S Val( 2S) 1.84934 -1.30233 78 F 6 S Ryd( 3S) 0.00071 2.49289 79 F 6 S Ryd( 4S) 0.00004 4.32471 80 F 6 px Val( 2p) 1.66910 -0.45464 81 F 6 px Ryd( 3p) 0.00018 1.26331 82 F 6 py Val( 2p) 1.85829 -0.44718 83 F 6 py Ryd( 3p) 0.00036 1.34005 84 F 6 pz Val( 2p) 1.92983 -0.44213 85 F 6 pz Ryd( 3p) 0.00083 1.23706 86 F 6 dxy Ryd( 3d) 0.00120 2.34158 87 F 6 dxz Ryd( 3d) 0.00122 1.93906 88 F 6 dyz Ryd( 3d) 0.00046 1.84521 89 F 6 dx2y2 Ryd( 3d) 0.00153 2.14398 90 F 6 dz2 Ryd( 3d) 0.00036 2.02767 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.62737 1.99864 3.33820 0.03578 5.37263 C 2 0.62737 1.99864 3.33820 0.03578 5.37263 F 3 -0.31398 1.99994 7.30714 0.00690 9.31398 F 4 -0.31340 1.99994 7.30657 0.00689 9.31340 F 5 -0.31398 1.99994 7.30714 0.00690 9.31398 F 6 -0.31340 1.99994 7.30657 0.00689 9.31340 ======================================================================= * Total * 0.00000 11.99703 35.90383 0.09914 48.00000 Natural Population -------------------------------------------------------- Core 11.99703 ( 99.9752% of 12) Valence 35.90383 ( 99.7329% of 36) Natural Minimal Basis 47.90086 ( 99.7934% of 48) Natural Rydberg Basis 0.09914 ( 0.2066% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.83)2p( 2.51)3p( 0.02)3d( 0.01) C 2 [core]2S( 0.83)2p( 2.51)3p( 0.02)3d( 0.01) F 3 [core]2S( 1.85)2p( 5.46) F 4 [core]2S( 1.85)2p( 5.46) F 5 [core]2S( 1.85)2p( 5.46) F 6 [core]2S( 1.85)2p( 5.46) 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 47.39576 0.60424 6 6 0 12 0 1 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 11.99707 ( 99.976% of 12) Valence Lewis 35.39869 ( 98.330% of 36) ================== ============================ Total Lewis 47.39576 ( 98.741% of 48) ----------------------------------------------------- Valence non-Lewis 0.53458 ( 1.114% of 48) Rydberg non-Lewis 0.06966 ( 0.145% of 48) ================== ============================ Total non-Lewis 0.60424 ( 1.259% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99766) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 44.70%)p 1.24( 55.25%)d 0.00( 0.05%) 0.0000 -0.6684 -0.0164 -0.0061 0.0003 -0.0001 0.7433 0.0082 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0214 0.0036 ( 50.00%) 0.7071* C 2 s( 44.70%)p 1.24( 55.25%)d 0.00( 0.05%) 0.0000 -0.6684 -0.0164 -0.0061 -0.0003 0.0001 -0.7433 -0.0082 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0214 0.0036 2. (1.99681) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0251 0.0000 0.0000 -0.0350 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0251 0.0000 0.0000 0.0350 0.0000 0.0000 3. (1.99334) BD ( 1) C 1 - F 3 ( 27.84%) 0.5276* C 1 s( 27.57%)p 2.62( 72.14%)d 0.01( 0.28%) -0.0004 0.5247 -0.0167 -0.0094 -0.7046 -0.0464 0.4708 0.0346 0.0000 0.0000 -0.0447 0.0000 0.0000 0.0209 -0.0202 ( 72.16%) 0.8495* F 3 s( 26.23%)p 2.81( 73.67%)d 0.00( 0.10%) 0.0000 0.5121 -0.0108 0.0033 0.7558 -0.0033 -0.4067 0.0003 0.0000 0.0000 -0.0231 0.0000 0.0000 0.0153 -0.0151 4. (1.99337) BD ( 1) C 1 - F 4 ( 27.86%) 0.5278* C 1 s( 27.66%)p 2.60( 72.05%)d 0.01( 0.28%) -0.0004 0.5256 -0.0167 -0.0093 0.7037 0.0463 0.4711 0.0347 0.0000 0.0000 0.0448 0.0000 0.0000 0.0206 -0.0201 ( 72.14%) 0.8494* F 4 s( 26.22%)p 2.81( 73.68%)d 0.00( 0.10%) 0.0000 0.5119 -0.0108 0.0033 -0.7542 0.0033 -0.4099 0.0003 0.0000 0.0000 0.0232 0.0000 0.0000 0.0151 -0.0151 5. (1.99334) BD ( 1) C 2 - F 5 ( 27.84%) 0.5276* C 2 s( 27.57%)p 2.62( 72.14%)d 0.01( 0.28%) -0.0004 0.5247 -0.0167 -0.0094 0.7046 0.0464 -0.4708 -0.0346 0.0000 0.0000 -0.0447 0.0000 0.0000 0.0209 -0.0202 ( 72.16%) 0.8495* F 5 s( 26.23%)p 2.81( 73.67%)d 0.00( 0.10%) 0.0000 0.5121 -0.0108 0.0033 -0.7558 0.0033 0.4067 -0.0003 0.0000 0.0000 -0.0231 0.0000 0.0000 0.0153 -0.0151 6. (1.99337) BD ( 1) C 2 - F 6 ( 27.86%) 0.5278* C 2 s( 27.66%)p 2.60( 72.05%)d 0.01( 0.28%) -0.0004 0.5256 -0.0167 -0.0093 -0.7037 -0.0463 -0.4711 -0.0347 0.0000 0.0000 0.0448 0.0000 0.0000 0.0206 -0.0201 ( 72.14%) 0.8494* F 6 s( 26.22%)p 2.81( 73.68%)d 0.00( 0.10%) 0.0000 0.5119 -0.0108 0.0033 0.7542 -0.0033 0.4099 -0.0003 0.0000 0.0000 0.0232 0.0000 0.0000 0.0151 -0.0151 7. (1.99866) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99866) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99994) CR ( 1) F 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99994) CR ( 1) F 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99994) CR ( 1) F 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99994) CR ( 1) F 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99045) LP ( 1) F 3 s( 73.25%)p 0.37( 26.75%)d 0.00( 0.00%) -0.0002 0.8559 0.0036 -0.0015 -0.4099 0.0039 0.3154 -0.0016 0.0000 0.0000 0.0045 0.0000 0.0000 -0.0006 0.0017 14. (1.93589) LP ( 2) F 3 s( 0.52%)p99.99( 99.41%)d 0.15( 0.08%) -0.0001 0.0717 0.0028 -0.0003 -0.5097 -0.0006 -0.8569 -0.0009 0.0000 0.0000 -0.0132 0.0000 0.0000 -0.0242 0.0000 15. (1.93147) LP ( 3) F 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0030 0.0000 0.0244 -0.0135 0.0000 0.0000 16. (1.99041) LP ( 1) F 4 s( 73.29%)p 0.36( 26.71%)d 0.00( 0.00%) -0.0002 0.8561 0.0036 -0.0015 0.4096 -0.0039 0.3152 -0.0016 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0006 0.0017 17. (1.93583) LP ( 2) F 4 s( 0.49%)p99.99( 99.43%)d 0.16( 0.08%) -0.0001 0.0699 0.0028 -0.0003 0.5123 0.0006 -0.8555 -0.0009 0.0000 0.0000 0.0130 0.0000 0.0000 -0.0243 0.0000 18. (1.93136) LP ( 3) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0030 0.0000 -0.0244 -0.0136 0.0000 0.0000 19. (1.99045) LP ( 1) F 5 s( 73.25%)p 0.37( 26.75%)d 0.00( 0.00%) -0.0002 0.8559 0.0036 -0.0015 0.4099 -0.0039 -0.3154 0.0016 0.0000 0.0000 0.0045 0.0000 0.0000 -0.0006 0.0017 20. (1.93589) LP ( 2) F 5 s( 0.52%)p99.99( 99.41%)d 0.15( 0.08%) -0.0001 0.0717 0.0028 -0.0003 0.5097 0.0006 0.8569 0.0009 0.0000 0.0000 -0.0132 0.0000 0.0000 -0.0242 0.0000 21. (1.93147) LP ( 3) F 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0030 0.0000 -0.0244 0.0135 0.0000 0.0000 22. (1.99041) LP ( 1) F 6 s( 73.29%)p 0.36( 26.71%)d 0.00( 0.00%) -0.0002 0.8561 0.0036 -0.0015 -0.4096 0.0039 -0.3152 0.0016 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0006 0.0017 23. (1.93583) LP ( 2) F 6 s( 0.49%)p99.99( 99.43%)d 0.16( 0.08%) -0.0001 0.0699 0.0028 -0.0003 -0.5123 -0.0006 0.8555 0.0009 0.0000 0.0000 0.0130 0.0000 0.0000 -0.0243 0.0000 24. (1.93136) LP ( 3) F 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0030 0.0000 0.0244 0.0136 0.0000 0.0000 25. (0.01114) RY*( 1) C 1 s( 0.00%)p 1.00( 94.76%)d 0.06( 5.24%) 0.0000 -0.0001 0.0000 0.0002 -0.0784 0.9703 0.0002 -0.0009 0.0000 0.0000 0.2288 0.0000 0.0000 -0.0018 0.0004 26. (0.00991) RY*( 2) C 1 s( 6.21%)p12.02( 74.71%)d 3.07( 19.08%) 0.0000 0.0337 0.2341 -0.0787 0.0001 -0.0012 0.0559 -0.8625 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.4228 0.1095 27. (0.00265) RY*( 3) C 1 s( 0.00%)p 1.00( 20.59%)d 3.86( 79.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 -0.4533 0.0000 0.0038 0.8911 0.0000 0.0000 28. (0.00234) RY*( 4) C 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 0.0021 0.0000 1.0000 -0.0032 0.0000 0.0000 29. (0.00188) RY*( 5) C 1 s( 0.00%)p 1.00( 5.64%)d16.74( 94.36%) 0.0000 -0.0001 -0.0001 0.0006 -0.0464 -0.2329 0.0001 -0.0002 0.0000 0.0000 0.9714 0.0000 0.0000 -0.0028 0.0005 30. (0.00161) RY*( 6) C 1 s( 33.18%)p 0.17( 5.50%)d 1.85( 61.32%) 0.0000 -0.0012 0.5099 -0.2678 0.0000 0.0007 -0.0104 -0.2344 0.0000 0.0000 0.0026 0.0000 0.0000 0.7592 -0.1920 31. (0.00045) RY*( 7) C 1 s( 93.33%)p 0.01( 0.53%)d 0.07( 6.14%) 0.0000 0.0123 0.2697 0.9276 0.0000 0.0001 0.0197 -0.0703 0.0000 0.0000 -0.0002 0.0000 0.0000 0.1702 0.1800 32. (0.00028) RY*( 8) C 1 s( 62.64%)p 0.31( 19.11%)d 0.29( 18.25%) 0.0000 -0.0052 0.7821 -0.1215 0.0000 -0.0001 0.0189 0.4367 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.4264 0.0264 33. (0.00019) RY*( 9) C 1 s( 0.00%)p 1.00( 79.53%)d 0.26( 20.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0383 0.8910 0.0000 -0.0004 0.4524 0.0000 0.0000 34. (0.00001) RY*(10) C 1 s( 4.70%)p 0.06( 0.30%)d20.20( 95.00%) 35. (0.01114) RY*( 1) C 2 s( 0.00%)p 1.00( 94.76%)d 0.06( 5.24%) 0.0000 -0.0001 0.0000 0.0002 0.0784 -0.9703 -0.0002 0.0009 0.0000 0.0000 0.2288 0.0000 0.0000 -0.0018 0.0004 36. (0.00991) RY*( 2) C 2 s( 6.21%)p12.02( 74.71%)d 3.07( 19.08%) 0.0000 0.0337 0.2341 -0.0787 -0.0001 0.0012 -0.0559 0.8625 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.4228 0.1095 37. (0.00265) RY*( 3) C 2 s( 0.00%)p 1.00( 20.59%)d 3.86( 79.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.4533 0.0000 0.0038 0.8911 0.0000 0.0000 38. (0.00234) RY*( 4) C 2 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 -0.0021 0.0000 1.0000 -0.0032 0.0000 0.0000 39. (0.00188) RY*( 5) C 2 s( 0.00%)p 1.00( 5.64%)d16.74( 94.36%) 0.0000 -0.0001 -0.0001 0.0006 0.0464 0.2329 -0.0001 0.0002 0.0000 0.0000 0.9714 0.0000 0.0000 -0.0028 0.0005 40. (0.00161) RY*( 6) C 2 s( 33.18%)p 0.17( 5.50%)d 1.85( 61.32%) 0.0000 -0.0012 0.5099 -0.2678 0.0000 -0.0007 0.0104 0.2344 0.0000 0.0000 0.0026 0.0000 0.0000 0.7592 -0.1920 41. (0.00045) RY*( 7) C 2 s( 93.33%)p 0.01( 0.53%)d 0.07( 6.14%) 0.0000 0.0123 0.2697 0.9276 0.0000 -0.0001 -0.0197 0.0703 0.0000 0.0000 -0.0002 0.0000 0.0000 0.1702 0.1800 42. (0.00028) RY*( 8) C 2 s( 62.64%)p 0.31( 19.11%)d 0.29( 18.25%) 0.0000 -0.0052 0.7821 -0.1215 0.0000 0.0001 -0.0189 -0.4367 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.4264 0.0264 43. (0.00019) RY*( 9) C 2 s( 0.00%)p 1.00( 79.53%)d 0.26( 20.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0383 0.8910 0.0000 0.0004 -0.4524 0.0000 0.0000 44. (0.00001) RY*(10) C 2 s( 4.70%)p 0.06( 0.30%)d20.20( 95.00%) 45. (0.00093) RY*( 1) F 3 s( 0.00%)p 1.00( 86.72%)d 0.15( 13.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.9312 0.0000 -0.2674 0.2476 0.0000 0.0000 46. (0.00067) RY*( 2) F 3 s( 72.23%)p 0.37( 26.58%)d 0.02( 1.19%) 0.0000 0.0014 0.8405 0.1260 0.0083 -0.1783 -0.0019 -0.4836 0.0000 0.0000 -0.0493 0.0000 0.0000 0.0420 0.0879 47. (0.00038) RY*( 3) F 3 s( 24.67%)p 2.88( 70.93%)d 0.18( 4.40%) 0.0000 0.0005 0.4931 -0.0597 0.0065 0.4619 0.0007 0.7042 0.0000 0.0000 -0.1787 0.0000 0.0000 -0.0418 0.1016 48. (0.00008) RY*( 4) F 3 s( 6.39%)p 0.20( 1.28%)d14.44( 92.33%) 49. (0.00005) RY*( 5) F 3 s( 0.00%)p 1.00( 10.60%)d 8.43( 89.40%) 50. (0.00005) RY*( 6) F 3 s( 0.89%)p76.71( 67.95%)d35.19( 31.17%) 51. (0.00001) RY*( 7) F 3 s( 1.16%)p11.21( 12.95%)d74.35( 85.90%) 52. (0.00001) RY*( 8) F 3 s( 10.92%)p 1.74( 18.99%)d 6.42( 70.09%) 53. (0.00000) RY*( 9) F 3 s( 0.00%)p 1.00( 2.76%)d35.24( 97.24%) 54. (0.00000) RY*(10) F 3 s( 83.75%)p 0.02( 1.51%)d 0.18( 14.74%) 55. (0.00093) RY*( 1) F 4 s( 0.00%)p 1.00( 86.79%)d 0.15( 13.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.9316 0.0000 0.2664 0.2471 0.0000 0.0000 56. (0.00067) RY*( 2) F 4 s( 72.13%)p 0.37( 26.66%)d 0.02( 1.21%) 0.0000 0.0014 0.8399 0.1262 -0.0083 0.1808 -0.0019 -0.4835 0.0000 0.0000 0.0509 0.0000 0.0000 0.0403 0.0891 57. (0.00038) RY*( 3) F 4 s( 24.69%)p 2.87( 70.94%)d 0.18( 4.37%) 0.0000 0.0005 0.4934 -0.0584 -0.0064 -0.4649 0.0006 0.7023 0.0000 0.0000 0.1779 0.0000 0.0000 -0.0401 0.1022 58. (0.00008) RY*( 4) F 4 s( 6.39%)p 0.19( 1.24%)d14.46( 92.37%) 59. (0.00005) RY*( 5) F 4 s( 0.00%)p 1.00( 10.50%)d 8.53( 89.50%) 60. (0.00005) RY*( 6) F 4 s( 0.86%)p78.84( 68.04%)d36.03( 31.10%) 61. (0.00001) RY*( 7) F 4 s( 1.15%)p11.56( 13.29%)d74.44( 85.56%) 62. (0.00001) RY*( 8) F 4 s( 11.19%)p 1.65( 18.50%)d 6.29( 70.31%) 63. (0.00000) RY*( 9) F 4 s( 0.00%)p 1.00( 2.79%)d34.87( 97.21%) 64. (0.00000) RY*(10) F 4 s( 83.60%)p 0.02( 1.51%)d 0.18( 14.89%) 65. (0.00093) RY*( 1) F 5 s( 0.00%)p 1.00( 86.72%)d 0.15( 13.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.9312 0.0000 0.2674 -0.2476 0.0000 0.0000 66. (0.00067) RY*( 2) F 5 s( 72.23%)p 0.37( 26.58%)d 0.02( 1.19%) 0.0000 0.0014 0.8405 0.1260 -0.0083 0.1783 0.0019 0.4836 0.0000 0.0000 -0.0493 0.0000 0.0000 0.0420 0.0879 67. (0.00038) RY*( 3) F 5 s( 24.67%)p 2.88( 70.93%)d 0.18( 4.40%) 0.0000 0.0005 0.4931 -0.0597 -0.0065 -0.4619 -0.0007 -0.7042 0.0000 0.0000 -0.1787 0.0000 0.0000 -0.0418 0.1016 68. (0.00008) RY*( 4) F 5 s( 6.39%)p 0.20( 1.28%)d14.44( 92.33%) 69. (0.00005) RY*( 5) F 5 s( 0.00%)p 1.00( 10.60%)d 8.43( 89.40%) 70. (0.00005) RY*( 6) F 5 s( 0.89%)p76.71( 67.95%)d35.19( 31.17%) 71. (0.00001) RY*( 7) F 5 s( 1.16%)p11.21( 12.95%)d74.35( 85.90%) 72. (0.00001) RY*( 8) F 5 s( 10.92%)p 1.74( 18.99%)d 6.42( 70.09%) 73. (0.00000) RY*( 9) F 5 s( 0.00%)p 1.00( 2.76%)d35.24( 97.24%) 74. (0.00000) RY*(10) F 5 s( 83.75%)p 0.02( 1.51%)d 0.18( 14.74%) 75. (0.00093) RY*( 1) F 6 s( 0.00%)p 1.00( 86.79%)d 0.15( 13.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.9316 0.0000 -0.2664 -0.2471 0.0000 0.0000 76. (0.00067) RY*( 2) F 6 s( 72.13%)p 0.37( 26.66%)d 0.02( 1.21%) 0.0000 0.0014 0.8399 0.1262 0.0083 -0.1808 0.0019 0.4835 0.0000 0.0000 0.0509 0.0000 0.0000 0.0403 0.0891 77. (0.00038) RY*( 3) F 6 s( 24.69%)p 2.87( 70.94%)d 0.18( 4.37%) 0.0000 0.0005 0.4934 -0.0584 0.0064 0.4649 -0.0006 -0.7023 0.0000 0.0000 0.1779 0.0000 0.0000 -0.0401 0.1022 78. (0.00008) RY*( 4) F 6 s( 6.39%)p 0.19( 1.24%)d14.46( 92.37%) 79. (0.00005) RY*( 5) F 6 s( 0.00%)p 1.00( 10.50%)d 8.53( 89.50%) 80. (0.00005) RY*( 6) F 6 s( 0.86%)p78.84( 68.04%)d36.03( 31.10%) 81. (0.00001) RY*( 7) F 6 s( 1.15%)p11.56( 13.29%)d74.44( 85.56%) 82. (0.00001) RY*( 8) F 6 s( 11.19%)p 1.65( 18.50%)d 6.29( 70.31%) 83. (0.00000) RY*( 9) F 6 s( 0.00%)p 1.00( 2.79%)d34.87( 97.21%) 84. (0.00000) RY*(10) F 6 s( 83.60%)p 0.02( 1.51%)d 0.18( 14.89%) 85. (0.04740) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 44.70%)p 1.24( 55.25%)d 0.00( 0.05%) 0.0000 -0.6684 -0.0164 -0.0061 0.0003 -0.0001 0.7433 0.0082 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0214 0.0036 ( 50.00%) -0.7071* C 2 s( 44.70%)p 1.24( 55.25%)d 0.00( 0.05%) 0.0000 -0.6684 -0.0164 -0.0061 -0.0003 0.0001 -0.7433 -0.0082 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0214 0.0036 86. (0.26324) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0251 0.0000 0.0000 -0.0350 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0251 0.0000 0.0000 0.0350 0.0000 0.0000 87. (0.05606) BD*( 1) C 1 - F 3 ( 72.16%) 0.8495* C 1 s( 27.57%)p 2.62( 72.14%)d 0.01( 0.28%) -0.0004 0.5247 -0.0167 -0.0094 -0.7046 -0.0464 0.4708 0.0346 0.0000 0.0000 -0.0447 0.0000 0.0000 0.0209 -0.0202 ( 27.84%) -0.5276* F 3 s( 26.23%)p 2.81( 73.67%)d 0.00( 0.10%) 0.0000 0.5121 -0.0108 0.0033 0.7558 -0.0033 -0.4067 0.0003 0.0000 0.0000 -0.0231 0.0000 0.0000 0.0153 -0.0151 88. (0.05592) BD*( 1) C 1 - F 4 ( 72.14%) 0.8494* C 1 s( 27.66%)p 2.60( 72.05%)d 0.01( 0.28%) -0.0004 0.5256 -0.0167 -0.0093 0.7037 0.0463 0.4711 0.0347 0.0000 0.0000 0.0448 0.0000 0.0000 0.0206 -0.0201 ( 27.86%) -0.5278* F 4 s( 26.22%)p 2.81( 73.68%)d 0.00( 0.10%) 0.0000 0.5119 -0.0108 0.0033 -0.7542 0.0033 -0.4099 0.0003 0.0000 0.0000 0.0232 0.0000 0.0000 0.0151 -0.0151 89. (0.05606) BD*( 1) C 2 - F 5 ( 72.16%) 0.8495* C 2 s( 27.57%)p 2.62( 72.14%)d 0.01( 0.28%) -0.0004 0.5247 -0.0167 -0.0094 0.7046 0.0464 -0.4708 -0.0346 0.0000 0.0000 -0.0447 0.0000 0.0000 0.0209 -0.0202 ( 27.84%) -0.5276* F 5 s( 26.23%)p 2.81( 73.67%)d 0.00( 0.10%) 0.0000 0.5121 -0.0108 0.0033 -0.7558 0.0033 0.4067 -0.0003 0.0000 0.0000 -0.0231 0.0000 0.0000 0.0153 -0.0151 90. (0.05592) BD*( 1) C 2 - F 6 ( 72.14%) 0.8494* C 2 s( 27.66%)p 2.60( 72.05%)d 0.01( 0.28%) -0.0004 0.5256 -0.0167 -0.0093 -0.7037 -0.0463 -0.4711 -0.0347 0.0000 0.0000 0.0448 0.0000 0.0000 0.0206 -0.0201 ( 27.86%) -0.5278* F 6 s( 26.22%)p 2.81( 73.68%)d 0.00( 0.10%) 0.0000 0.5119 -0.0108 0.0033 0.7542 -0.0033 0.4099 -0.0003 0.0000 0.0000 0.0232 0.0000 0.0000 0.0151 -0.0151 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 ======================================================================================== 2. BD ( 2) C 1 - C 2 90.0 269.9 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - F 3 90.0 150.0 90.0 146.1 4.0 90.0 331.6 1.6 4. BD ( 1) C 1 - F 4 90.0 30.1 90.0 34.0 3.9 90.0 208.6 1.5 5. BD ( 1) C 2 - F 5 90.0 330.0 90.0 326.1 4.0 90.0 151.6 1.6 6. BD ( 1) C 2 - F 6 90.0 210.1 90.0 214.0 3.9 90.0 28.6 1.5 13. LP ( 1) F 3 -- -- 90.0 142.3 -- -- -- -- 14. LP ( 2) F 3 -- -- 90.0 239.3 -- -- -- -- 15. LP ( 3) F 3 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 1) F 4 -- -- 90.0 37.7 -- -- -- -- 17. LP ( 2) F 4 -- -- 90.0 300.9 -- -- -- -- 18. LP ( 3) F 4 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 1) F 5 -- -- 90.0 322.3 -- -- -- -- 20. LP ( 2) F 5 -- -- 90.0 59.3 -- -- -- -- 21. LP ( 3) F 5 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 1) F 6 -- -- 90.0 217.7 -- -- -- -- 23. LP ( 2) F 6 -- -- 90.0 120.9 -- -- -- -- 24. LP ( 3) F 6 -- -- 0.0 0.0 -- -- -- -- 86. BD*( 2) C 1 - C 2 90.0 269.9 0.0 0.0 90.0 0.0 0.0 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 2. BD ( 2) C 1 - C 2 / 45. RY*( 1) F 3 0.81 1.65 0.033 2. BD ( 2) C 1 - C 2 / 55. RY*( 1) F 4 0.81 1.65 0.033 2. BD ( 2) C 1 - C 2 / 65. RY*( 1) F 5 0.81 1.65 0.033 2. BD ( 2) C 1 - C 2 / 75. RY*( 1) F 6 0.81 1.65 0.033 3. BD ( 1) C 1 - F 3 / 25. RY*( 1) C 1 0.54 1.83 0.028 3. BD ( 1) C 1 - F 3 / 88. BD*( 1) C 1 - F 4 0.97 1.23 0.031 3. BD ( 1) C 1 - F 3 / 89. BD*( 1) C 2 - F 5 2.20 1.23 0.047 4. BD ( 1) C 1 - F 4 / 25. RY*( 1) C 1 0.53 1.83 0.028 4. BD ( 1) C 1 - F 4 / 87. BD*( 1) C 1 - F 3 0.98 1.23 0.031 4. BD ( 1) C 1 - F 4 / 90. BD*( 1) C 2 - F 6 2.18 1.23 0.047 5. BD ( 1) C 2 - F 5 / 35. RY*( 1) C 2 0.54 1.83 0.028 5. BD ( 1) C 2 - F 5 / 87. BD*( 1) C 1 - F 3 2.20 1.23 0.047 5. BD ( 1) C 2 - F 5 / 90. BD*( 1) C 2 - F 6 0.97 1.23 0.031 6. BD ( 1) C 2 - F 6 / 35. RY*( 1) C 2 0.53 1.83 0.028 6. BD ( 1) C 2 - F 6 / 88. BD*( 1) C 1 - F 4 2.18 1.23 0.047 6. BD ( 1) C 2 - F 6 / 89. BD*( 1) C 2 - F 5 0.98 1.23 0.031 7. CR ( 1) C 1 / 36. RY*( 2) C 2 1.70 11.23 0.124 7. CR ( 1) C 1 / 42. RY*( 8) C 2 1.16 11.95 0.105 7. CR ( 1) C 1 / 85. BD*( 1) C 1 - C 2 2.68 10.80 0.154 7. CR ( 1) C 1 / 87. BD*( 1) C 1 - F 3 1.32 10.51 0.107 7. CR ( 1) C 1 / 88. BD*( 1) C 1 - F 4 1.33 10.51 0.107 7. CR ( 1) C 1 / 89. BD*( 1) C 2 - F 5 0.72 10.51 0.078 7. CR ( 1) C 1 / 90. BD*( 1) C 2 - F 6 0.73 10.51 0.079 8. CR ( 1) C 2 / 26. RY*( 2) C 1 1.70 11.23 0.124 8. CR ( 1) C 2 / 32. RY*( 8) C 1 1.16 11.95 0.105 8. CR ( 1) C 2 / 85. BD*( 1) C 1 - C 2 2.68 10.80 0.154 8. CR ( 1) C 2 / 87. BD*( 1) C 1 - F 3 0.72 10.51 0.078 8. CR ( 1) C 2 / 88. BD*( 1) C 1 - F 4 0.73 10.51 0.079 8. CR ( 1) C 2 / 89. BD*( 1) C 2 - F 5 1.32 10.51 0.107 8. CR ( 1) C 2 / 90. BD*( 1) C 2 - F 6 1.33 10.51 0.107 9. CR ( 1) F 3 / 25. RY*( 1) C 1 1.65 25.32 0.183 9. CR ( 1) F 3 / 26. RY*( 2) C 1 0.62 25.45 0.112 10. CR ( 1) F 4 / 25. RY*( 1) C 1 1.64 25.32 0.183 10. CR ( 1) F 4 / 26. RY*( 2) C 1 0.63 25.45 0.113 11. CR ( 1) F 5 / 35. RY*( 1) C 2 1.65 25.32 0.183 11. CR ( 1) F 5 / 36. RY*( 2) C 2 0.62 25.45 0.112 12. CR ( 1) F 6 / 35. RY*( 1) C 2 1.64 25.32 0.183 12. CR ( 1) F 6 / 36. RY*( 2) C 2 0.63 25.45 0.113 13. LP ( 1) F 3 / 25. RY*( 1) C 1 4.41 1.89 0.082 13. LP ( 1) F 3 / 26. RY*( 2) C 1 1.70 2.02 0.052 13. LP ( 1) F 3 / 85. BD*( 1) C 1 - C 2 1.51 1.59 0.044 13. LP ( 1) F 3 / 88. BD*( 1) C 1 - F 4 0.63 1.30 0.026 14. LP ( 2) F 3 / 26. RY*( 2) C 1 1.09 1.38 0.035 14. LP ( 2) F 3 / 30. RY*( 6) C 1 0.57 2.56 0.035 14. LP ( 2) F 3 / 85. BD*( 1) C 1 - C 2 5.37 0.95 0.064 14. LP ( 2) F 3 / 88. BD*( 1) C 1 - F 4 15.12 0.66 0.089 14. LP ( 2) F 3 / 89. BD*( 1) C 2 - F 5 0.72 0.66 0.020 15. LP ( 3) F 3 / 27. RY*( 3) C 1 0.63 2.05 0.033 15. LP ( 3) F 3 / 28. RY*( 4) C 1 1.59 2.38 0.056 15. LP ( 3) F 3 / 86. BD*( 2) C 1 - C 2 20.81 0.41 0.087 16. LP ( 1) F 4 / 25. RY*( 1) C 1 4.39 1.89 0.081 16. LP ( 1) F 4 / 26. RY*( 2) C 1 1.72 2.02 0.053 16. LP ( 1) F 4 / 85. BD*( 1) C 1 - C 2 1.54 1.59 0.045 16. LP ( 1) F 4 / 87. BD*( 1) C 1 - F 3 0.63 1.30 0.026 17. LP ( 2) F 4 / 26. RY*( 2) C 1 1.08 1.38 0.035 17. LP ( 2) F 4 / 30. RY*( 6) C 1 0.57 2.56 0.035 17. LP ( 2) F 4 / 85. BD*( 1) C 1 - C 2 5.40 0.95 0.064 17. LP ( 2) F 4 / 87. BD*( 1) C 1 - F 3 15.15 0.66 0.090 17. LP ( 2) F 4 / 90. BD*( 1) C 2 - F 6 0.70 0.66 0.019 18. LP ( 3) F 4 / 27. RY*( 3) C 1 0.66 2.05 0.033 18. LP ( 3) F 4 / 28. RY*( 4) C 1 1.57 2.38 0.056 18. LP ( 3) F 4 / 86. BD*( 2) C 1 - C 2 20.84 0.41 0.087 19. LP ( 1) F 5 / 35. RY*( 1) C 2 4.41 1.89 0.082 19. LP ( 1) F 5 / 36. RY*( 2) C 2 1.70 2.02 0.052 19. LP ( 1) F 5 / 85. BD*( 1) C 1 - C 2 1.51 1.59 0.044 19. LP ( 1) F 5 / 90. BD*( 1) C 2 - F 6 0.63 1.30 0.026 20. LP ( 2) F 5 / 36. RY*( 2) C 2 1.09 1.38 0.035 20. LP ( 2) F 5 / 40. RY*( 6) C 2 0.57 2.56 0.035 20. LP ( 2) F 5 / 85. BD*( 1) C 1 - C 2 5.37 0.95 0.064 20. LP ( 2) F 5 / 87. BD*( 1) C 1 - F 3 0.72 0.66 0.020 20. LP ( 2) F 5 / 90. BD*( 1) C 2 - F 6 15.12 0.66 0.089 21. LP ( 3) F 5 / 37. RY*( 3) C 2 0.63 2.05 0.033 21. LP ( 3) F 5 / 38. RY*( 4) C 2 1.59 2.38 0.056 21. LP ( 3) F 5 / 86. BD*( 2) C 1 - C 2 20.81 0.41 0.087 22. LP ( 1) F 6 / 35. RY*( 1) C 2 4.39 1.89 0.081 22. LP ( 1) F 6 / 36. RY*( 2) C 2 1.72 2.02 0.053 22. LP ( 1) F 6 / 85. BD*( 1) C 1 - C 2 1.54 1.59 0.045 22. LP ( 1) F 6 / 89. BD*( 1) C 2 - F 5 0.63 1.30 0.026 23. LP ( 2) F 6 / 36. RY*( 2) C 2 1.08 1.38 0.035 23. LP ( 2) F 6 / 40. RY*( 6) C 2 0.57 2.56 0.035 23. LP ( 2) F 6 / 85. BD*( 1) C 1 - C 2 5.40 0.95 0.064 23. LP ( 2) F 6 / 88. BD*( 1) C 1 - F 4 0.70 0.66 0.019 23. LP ( 2) F 6 / 89. BD*( 1) C 2 - F 5 15.15 0.66 0.090 24. LP ( 3) F 6 / 37. RY*( 3) C 2 0.66 2.05 0.033 24. LP ( 3) F 6 / 38. RY*( 4) C 2 1.57 2.38 0.056 24. LP ( 3) F 6 / 86. BD*( 2) C 1 - C 2 20.84 0.41 0.087 86. BD*( 2) C 1 - C 2 / 27. RY*( 3) C 1 1.47 1.64 0.120 86. BD*( 2) C 1 - C 2 / 37. RY*( 3) C 2 1.47 1.64 0.120 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2F4) 1. BD ( 1) C 1 - C 2 1.99766 -0.82312 2. BD ( 2) C 1 - C 2 1.99681 -0.35635 45(v),65(v),55(v),75(v) 3. BD ( 1) C 1 - F 3 1.99334 -1.01958 89(v),88(g),25(g) 4. BD ( 1) C 1 - F 4 1.99337 -1.01996 90(v),87(g),25(g) 5. BD ( 1) C 2 - F 5 1.99334 -1.01958 87(v),90(g),35(g) 6. BD ( 1) C 2 - F 6 1.99337 -1.01996 88(v),89(g),35(g) 7. CR ( 1) C 1 1.99866 -10.29507 85(g),36(v),88(g),87(g) 42(v),90(v),89(v) 8. CR ( 1) C 2 1.99866 -10.29507 85(g),26(v),90(g),89(g) 32(v),88(v),87(v) 9. CR ( 1) F 3 1.99994 -24.51256 25(v),26(v) 10. CR ( 1) F 4 1.99994 -24.51302 25(v),26(v) 11. CR ( 1) F 5 1.99994 -24.51256 35(v),36(v) 12. CR ( 1) F 6 1.99994 -24.51302 35(v),36(v) 13. LP ( 1) F 3 1.99045 -1.08447 25(v),26(v),85(v),88(v) 14. LP ( 2) F 3 1.93589 -0.44718 88(v),85(v),26(v),89(r) 30(v) 15. LP ( 3) F 3 1.93147 -0.44263 86(v),28(v),27(v) 16. LP ( 1) F 4 1.99041 -1.08506 25(v),26(v),85(v),87(v) 17. LP ( 2) F 4 1.93583 -0.44724 87(v),85(v),26(v),90(r) 30(v) 18. LP ( 3) F 4 1.93136 -0.44292 86(v),28(v),27(v) 19. LP ( 1) F 5 1.99045 -1.08447 35(v),36(v),85(v),90(v) 20. LP ( 2) F 5 1.93589 -0.44718 90(v),85(v),36(v),87(r) 40(v) 21. LP ( 3) F 5 1.93147 -0.44263 86(v),38(v),37(v) 22. LP ( 1) F 6 1.99041 -1.08506 35(v),36(v),85(v),89(v) 23. LP ( 2) F 6 1.93583 -0.44724 89(v),85(v),36(v),88(r) 40(v) 24. LP ( 3) F 6 1.93136 -0.44292 86(v),38(v),37(v) 25. RY*( 1) C 1 0.01114 0.80651 26. RY*( 2) C 1 0.00991 0.93750 27. RY*( 3) C 1 0.00265 1.61014 28. RY*( 4) C 1 0.00234 1.93748 29. RY*( 5) C 1 0.00188 2.20749 30. RY*( 6) C 1 0.00161 2.11581 31. RY*( 7) C 1 0.00045 3.04516 32. RY*( 8) C 1 0.00028 1.65690 33. RY*( 9) C 1 0.00019 0.83172 34. RY*( 10) C 1 0.00001 2.22738 35. RY*( 1) C 2 0.01114 0.80651 36. RY*( 2) C 2 0.00991 0.93750 37. RY*( 3) C 2 0.00265 1.61014 38. RY*( 4) C 2 0.00234 1.93748 39. RY*( 5) C 2 0.00188 2.20749 40. RY*( 6) C 2 0.00161 2.11581 41. RY*( 7) C 2 0.00045 3.04516 42. RY*( 8) C 2 0.00028 1.65690 43. RY*( 9) C 2 0.00019 0.83172 44. RY*( 10) C 2 0.00001 2.22738 45. RY*( 1) F 3 0.00093 1.29799 46. RY*( 2) F 3 0.00067 2.12626 47. RY*( 3) F 3 0.00038 1.74003 48. RY*( 4) F 3 0.00008 2.18602 49. RY*( 5) F 3 0.00005 1.85263 50. RY*( 6) F 3 0.00005 1.77778 51. RY*( 7) F 3 0.00001 2.12040 52. RY*( 8) F 3 0.00001 2.05087 53. RY*( 9) F 3 0.00000 1.87184 54. RY*( 10) F 3 0.00000 3.92312 55. RY*( 1) F 4 0.00093 1.29748 56. RY*( 2) F 4 0.00067 2.12772 57. RY*( 3) F 4 0.00038 1.74143 58. RY*( 4) F 4 0.00008 2.18737 59. RY*( 5) F 4 0.00005 1.85281 60. RY*( 6) F 4 0.00005 1.77508 61. RY*( 7) F 4 0.00001 2.11536 62. RY*( 8) F 4 0.00001 2.06325 63. RY*( 9) F 4 0.00000 1.87184 64. RY*( 10) F 4 0.00000 3.92315 65. RY*( 1) F 5 0.00093 1.29799 66. RY*( 2) F 5 0.00067 2.12626 67. RY*( 3) F 5 0.00038 1.74003 68. RY*( 4) F 5 0.00008 2.18602 69. RY*( 5) F 5 0.00005 1.85263 70. RY*( 6) F 5 0.00005 1.77778 71. RY*( 7) F 5 0.00001 2.12040 72. RY*( 8) F 5 0.00001 2.05087 73. RY*( 9) F 5 0.00000 1.87184 74. RY*( 10) F 5 0.00000 3.92312 75. RY*( 1) F 6 0.00093 1.29748 76. RY*( 2) F 6 0.00067 2.12772 77. RY*( 3) F 6 0.00038 1.74143 78. RY*( 4) F 6 0.00008 2.18737 79. RY*( 5) F 6 0.00005 1.85281 80. RY*( 6) F 6 0.00005 1.77508 81. RY*( 7) F 6 0.00001 2.11536 82. RY*( 8) F 6 0.00001 2.06325 83. RY*( 9) F 6 0.00000 1.87184 84. RY*( 10) F 6 0.00000 3.92315 85. BD*( 1) C 1 - C 2 0.04740 0.50247 86. BD*( 2) C 1 - C 2 0.26324 -0.03270 27(g),37(g) 87. BD*( 1) C 1 - F 3 0.05606 0.21485 88. BD*( 1) C 1 - F 4 0.05592 0.21443 89. BD*( 1) C 2 - F 5 0.05606 0.21485 90. BD*( 1) C 2 - F 6 0.05592 0.21443 ------------------------------- Total Lewis 47.39576 ( 98.7412%) Valence non-Lewis 0.53458 ( 1.1137%) Rydberg non-Lewis 0.06966 ( 0.1451%) ------------------------------- Total unit 1 48.00000 (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 6 0.014062840 0.025913931 0.000000000 2 6 -0.014062840 -0.025913931 0.000000000 3 9 0.025301142 -0.014140023 0.000000000 4 9 -0.024730021 0.015624254 0.000000000 5 9 -0.025301142 0.014140023 0.000000000 6 9 0.024730021 -0.015624254 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025913931 RMS 0.016882188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031046455 RMS 0.018726534 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.53930 R2 0.00000 0.55021 R3 0.00000 0.00000 0.55021 R4 0.00000 0.00000 0.00000 0.55021 R5 0.00000 0.00000 0.00000 0.00000 0.55021 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.25000 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.53930 0.55021 0.55021 Eigenvalues --- 0.55021 0.55021 RFO step: Lambda=-1.27815246D-02 EMin= 2.68137380D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05684998 RMS(Int)= 0.00152767 Iteration 2 RMS(Cart)= 0.00169594 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.24D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.03105 0.00000 -0.05624 -0.05624 2.50472 R2 2.55113 -0.02530 0.00000 -0.04494 -0.04494 2.50619 R3 2.55113 -0.02587 0.00000 -0.04595 -0.04595 2.50518 R4 2.55113 -0.02530 0.00000 -0.04494 -0.04494 2.50619 R5 2.55113 -0.02587 0.00000 -0.04595 -0.04595 2.50518 A1 2.09241 0.01244 0.00000 0.04732 0.04732 2.13974 A2 2.09836 0.01120 0.00000 0.04263 0.04263 2.14098 A3 2.09241 -0.02364 0.00000 -0.08995 -0.08995 2.00247 A4 2.09241 0.01244 0.00000 0.04732 0.04732 2.13974 A5 2.09836 0.01120 0.00000 0.04263 0.04263 2.14098 A6 2.09241 -0.02364 0.00000 -0.08995 -0.08995 2.00247 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.031046 0.000450 NO RMS Force 0.018727 0.000300 NO Maximum Displacement 0.107545 0.001800 NO RMS Displacement 0.056698 0.001200 NO Predicted change in Energy=-6.619034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523579 0.957670 0.000000 2 6 0 2.185751 2.105853 0.000000 3 9 0 0.198753 0.896921 0.000000 4 9 0 2.132801 -0.219738 0.000000 5 9 0 3.510577 2.166601 0.000000 6 9 0 1.576529 3.283261 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325441 0.000000 3 F 1.326219 2.325871 0.000000 4 F 1.325685 2.326194 2.233264 0.000000 5 F 2.325871 1.326219 3.546868 2.755519 0.000000 6 F 2.326194 1.325685 2.755519 3.546892 2.233264 6 6 F 0.000000 Stoichiometry C2F4 Framework group C2H[SGH(C2F4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317932 0.581479 0.000000 2 6 0 0.317932 -0.581479 0.000000 3 9 0 -1.641033 0.672369 0.000000 4 9 0 0.317932 1.744715 0.000000 5 9 0 1.641033 -0.672369 0.000000 6 9 0 -0.317932 -1.744715 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3335927 3.2648598 2.0251821 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of AG symmetry. There are 12 symmetry adapted cartesian basis functions of BG symmetry. There are 12 symmetry adapted cartesian basis functions of AU symmetry. There are 33 symmetry adapted cartesian basis functions of BU symmetry. There are 33 symmetry adapted basis functions of AG symmetry. There are 12 symmetry adapted basis functions of BG symmetry. There are 12 symmetry adapted basis functions of AU symmetry. There are 33 symmetry adapted basis functions of BU symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.3840585788 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= 90 RedAO= T EigKep= 1.84D-03 NBF= 33 12 12 33 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 33 12 12 33 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zm1116\1styearlab\ZoharMS_tfe_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968875 0.000000 0.000000 -0.247552 Ang= -28.67 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BG) (BU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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=10646878. 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) = -475.499484064 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0070 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 6 0.000285030 0.001328801 0.000000000 2 6 -0.000285030 -0.001328801 0.000000000 3 9 0.002270387 -0.002586665 0.000000000 4 9 -0.003174043 0.000419852 0.000000000 5 9 -0.002270387 0.002586665 0.000000000 6 9 0.003174043 -0.000419852 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174043 RMS 0.001631062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004438441 RMS 0.002253034 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.35D-03 DEPred=-6.62D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 5.0454D-01 5.6698D-01 Trust test= 1.11D+00 RLast= 1.89D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55592 R2 0.00500 0.54813 R3 0.00615 -0.00138 0.54958 R4 0.00500 -0.00209 -0.00138 0.54813 R5 0.00615 -0.00138 -0.00064 -0.00138 0.54958 A1 0.00027 0.00292 0.00266 0.00292 0.00266 A2 0.00046 0.00279 0.00256 0.00279 0.00256 A3 -0.00073 -0.00571 -0.00522 -0.00571 -0.00522 A4 0.00027 0.00292 0.00266 0.00292 0.00266 A5 0.00046 0.00279 0.00256 0.00279 0.00256 A6 -0.00073 -0.00571 -0.00522 -0.00571 -0.00522 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.24776 A2 -0.00209 0.24806 A3 0.00433 0.00403 0.24165 A4 -0.00224 -0.00209 0.00433 0.24776 A5 -0.00209 -0.00194 0.00403 -0.00209 0.24806 A6 0.00433 0.00403 -0.00835 0.00433 0.00403 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.24165 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.22381 0.25000 Eigenvalues --- 0.25000 0.25000 0.53856 0.55006 0.55021 Eigenvalues --- 0.55021 0.56340 RFO step: Lambda=-9.23362999D-05 EMin= 2.68137380D-02 Quartic linear search produced a step of 0.11814. Iteration 1 RMS(Cart)= 0.01241973 RMS(Int)= 0.00005506 Iteration 2 RMS(Cart)= 0.00005654 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.22D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50472 0.00103 -0.00664 0.00906 0.00242 2.50714 R2 2.50619 -0.00215 -0.00531 0.00115 -0.00416 2.50203 R3 2.50518 -0.00183 -0.00543 0.00192 -0.00351 2.50167 R4 2.50619 -0.00215 -0.00531 0.00115 -0.00416 2.50203 R5 2.50518 -0.00183 -0.00543 0.00192 -0.00351 2.50167 A1 2.13974 0.00229 0.00559 0.00380 0.00939 2.14913 A2 2.14098 0.00214 0.00504 0.00377 0.00881 2.14979 A3 2.00247 -0.00444 -0.01063 -0.00757 -0.01820 1.98426 A4 2.13974 0.00229 0.00559 0.00380 0.00939 2.14913 A5 2.14098 0.00214 0.00504 0.00377 0.00881 2.14979 A6 2.00247 -0.00444 -0.01063 -0.00757 -0.01820 1.98426 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004438 0.000450 NO RMS Force 0.002253 0.000300 NO Maximum Displacement 0.023634 0.001800 NO RMS Displacement 0.012409 0.001200 NO Predicted change in Energy=-1.508174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523131 0.957189 0.000000 2 6 0 2.186199 2.106333 0.000000 3 9 0 0.201114 0.884414 0.000000 4 9 0 2.120856 -0.224016 0.000000 5 9 0 3.508216 2.179108 0.000000 6 9 0 1.588474 3.287538 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326722 0.000000 3 F 1.324019 2.331019 0.000000 4 F 1.323828 2.331265 2.216761 0.000000 5 F 2.331019 1.324019 3.551501 2.774847 0.000000 6 F 2.331265 1.323828 2.774847 3.551682 2.216761 6 6 F 0.000000 Stoichiometry C2F4 Framework group C2H[SGH(C2F4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315299 0.583639 0.000000 2 6 0 0.315299 -0.583639 0.000000 3 9 0 -1.634757 0.693440 0.000000 4 9 0 0.315299 1.747626 0.000000 5 9 0 1.634757 -0.693440 0.000000 6 9 0 -0.315299 -1.747626 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4133035 3.2221646 2.0198737 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of AG symmetry. There are 12 symmetry adapted cartesian basis functions of BG symmetry. There are 12 symmetry adapted cartesian basis functions of AU symmetry. There are 33 symmetry adapted cartesian basis functions of BU symmetry. There are 33 symmetry adapted basis functions of AG symmetry. There are 12 symmetry adapted basis functions of BG symmetry. There are 12 symmetry adapted basis functions of AU symmetry. There are 33 symmetry adapted basis functions of BU symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.4315483892 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= 90 RedAO= T EigKep= 1.84D-03 NBF= 33 12 12 33 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 33 12 12 33 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zm1116\1styearlab\ZoharMS_tfe_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002637 Ang= 0.30 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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=10646878. 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) = -475.499614184 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0070 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 6 0.000644491 0.001471566 0.000000000 2 6 -0.000644491 -0.001471566 0.000000000 3 9 -0.000248154 0.000067824 0.000000000 4 9 0.000263831 -0.000253163 0.000000000 5 9 0.000248154 -0.000067824 0.000000000 6 9 -0.000263831 0.000253163 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471566 RMS 0.000555853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001444009 RMS 0.000411198 Search for a local minimum. Step number 3 out of a maximum of 25 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= -1.30D-04 DEPred=-1.51D-04 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 8.4853D-01 9.7640D-02 Trust test= 8.63D-01 RLast= 3.25D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56331 R2 -0.00626 0.55271 R3 -0.00480 0.00405 0.55565 R4 -0.00626 0.00250 0.00405 0.55271 R5 -0.00480 0.00405 0.00544 0.00405 0.55565 A1 0.00939 -0.00002 -0.00120 -0.00002 -0.00120 A2 0.00947 -0.00076 -0.00179 -0.00076 -0.00179 A3 -0.01886 0.00077 0.00299 0.00077 0.00299 A4 0.00939 -0.00002 -0.00120 -0.00002 -0.00120 A5 0.00947 -0.00076 -0.00179 -0.00076 -0.00179 A6 -0.01886 0.00077 0.00299 0.00077 0.00299 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.24920 A2 -0.00005 0.25063 A3 0.00086 -0.00058 0.24972 A4 -0.00080 -0.00005 0.00086 0.24920 A5 -0.00005 0.00063 -0.00058 -0.00005 0.25063 A6 0.00086 -0.00058 -0.00028 0.00086 -0.00058 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.24972 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.24455 0.25000 Eigenvalues --- 0.25000 0.25103 0.54869 0.55021 0.55021 Eigenvalues --- 0.55619 0.57824 RFO step: Lambda=-3.48451730D-06 EMin= 2.68137380D-02 Quartic linear search produced a step of -0.05751. Iteration 1 RMS(Cart)= 0.00095601 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50714 -0.00144 -0.00014 -0.00236 -0.00250 2.50464 R2 2.50203 0.00024 0.00024 0.00016 0.00040 2.50243 R3 2.50167 0.00034 0.00020 0.00038 0.00058 2.50225 R4 2.50203 0.00024 0.00024 0.00016 0.00040 2.50243 R5 2.50167 0.00034 0.00020 0.00038 0.00058 2.50225 A1 2.14913 -0.00004 -0.00054 0.00049 -0.00005 2.14909 A2 2.14979 -0.00013 -0.00051 0.00010 -0.00040 2.14938 A3 1.98426 0.00017 0.00105 -0.00060 0.00045 1.98471 A4 2.14913 -0.00004 -0.00054 0.00049 -0.00005 2.14909 A5 2.14979 -0.00013 -0.00051 0.00010 -0.00040 2.14938 A6 1.98426 0.00017 0.00105 -0.00060 0.00045 1.98471 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.001571 0.001800 YES RMS Displacement 0.000956 0.001200 YES Predicted change in Energy=-2.236178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523389 0.957803 0.000000 2 6 0 2.185941 2.105719 0.000000 3 9 0 0.201148 0.885246 0.000000 4 9 0 2.121581 -0.223508 0.000000 5 9 0 3.508182 2.178277 0.000000 6 9 0 1.587749 3.287031 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325400 0.000000 3 F 1.324230 2.330012 0.000000 4 F 1.324134 2.330116 2.217521 0.000000 5 F 2.330012 1.324230 3.550831 2.773307 0.000000 6 F 2.330116 1.324134 2.773307 3.550896 2.217521 6 6 F 0.000000 Stoichiometry C2F4 Framework group C2H[SGH(C2F4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315296 0.582889 0.000000 2 6 0 0.315296 -0.582889 0.000000 3 9 0 -1.635029 0.691941 0.000000 4 9 0 0.315296 1.747227 0.000000 5 9 0 1.635029 -0.691941 0.000000 6 9 0 -0.315296 -1.747227 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4095948 3.2259349 2.0208373 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of AG symmetry. There are 12 symmetry adapted cartesian basis functions of BG symmetry. There are 12 symmetry adapted cartesian basis functions of AU symmetry. There are 33 symmetry adapted cartesian basis functions of BU symmetry. There are 33 symmetry adapted basis functions of AG symmetry. There are 12 symmetry adapted basis functions of BG symmetry. There are 12 symmetry adapted basis functions of AU symmetry. There are 33 symmetry adapted basis functions of BU symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.4605431375 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= 90 RedAO= T EigKep= 1.84D-03 NBF= 33 12 12 33 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 33 12 12 33 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zm1116\1styearlab\ZoharMS_tfe_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000203 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=10646878. 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) = -475.499616228 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0070 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 6 -0.000134299 -0.000061972 0.000000000 2 6 0.000134299 0.000061972 0.000000000 3 9 -0.000041001 -0.000015669 0.000000000 4 9 0.000048900 -0.000086739 0.000000000 5 9 0.000041001 0.000015669 0.000000000 6 9 -0.000048900 0.000086739 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134299 RMS 0.000061208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205553 RMS 0.000066844 Search for a local minimum. Step number 4 out of a maximum of 25 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= -2.04D-06 DEPred=-2.24D-06 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-03 DXNew= 8.4853D-01 8.4675D-03 Trust test= 9.14D-01 RLast= 2.82D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66300 R2 0.00626 0.55007 R3 0.02601 -0.00207 0.54375 R4 0.00626 -0.00015 -0.00207 0.55007 R5 0.02601 -0.00207 -0.00646 -0.00207 0.54375 A1 0.01781 -0.00140 -0.00308 -0.00140 -0.00308 A2 0.00617 0.00047 0.00077 0.00047 0.00077 A3 -0.02398 0.00093 0.00231 0.00093 0.00231 A4 0.01781 -0.00140 -0.00308 -0.00140 -0.00308 A5 0.00617 0.00047 0.00077 0.00047 0.00077 A6 -0.02398 0.00093 0.00231 0.00093 0.00231 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.24920 A2 0.00036 0.25000 A3 0.00044 -0.00036 0.24992 A4 -0.00080 0.00036 0.00044 0.24920 A5 0.00036 0.00000 -0.00036 0.00036 0.25000 A6 0.00044 -0.00036 -0.00008 0.00044 -0.00036 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.24992 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.24356 0.24972 Eigenvalues --- 0.25000 0.25000 0.52690 0.55021 0.55021 Eigenvalues --- 0.55114 0.67711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.39155312D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92497 0.07503 Iteration 1 RMS(Cart)= 0.00013787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.37D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50464 0.00021 0.00019 0.00010 0.00029 2.50494 R2 2.50243 0.00004 -0.00003 0.00011 0.00008 2.50251 R3 2.50225 0.00010 -0.00004 0.00022 0.00017 2.50242 R4 2.50243 0.00004 -0.00003 0.00011 0.00008 2.50251 R5 2.50225 0.00010 -0.00004 0.00022 0.00017 2.50242 A1 2.14909 0.00002 0.00000 0.00007 0.00008 2.14916 A2 2.14938 -0.00002 0.00003 -0.00010 -0.00007 2.14932 A3 1.98471 -0.00001 -0.00003 0.00003 -0.00001 1.98471 A4 2.14909 0.00002 0.00000 0.00007 0.00008 2.14916 A5 2.14938 -0.00002 0.00003 -0.00010 -0.00007 2.14932 A6 1.98471 -0.00001 -0.00003 0.00003 -0.00001 1.98471 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-5.300002D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3254 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.3242 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3241 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.3242 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3241 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.1336 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1507 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.7158 -DE/DX = 0.0 ! ! A4 A(1,2,5) 123.1336 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.1507 -DE/DX = 0.0 ! ! A6 A(5,2,6) 113.7158 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523389 0.957803 0.000000 2 6 0 2.185941 2.105719 0.000000 3 9 0 0.201148 0.885246 0.000000 4 9 0 2.121581 -0.223508 0.000000 5 9 0 3.508182 2.178277 0.000000 6 9 0 1.587749 3.287031 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325400 0.000000 3 F 1.324230 2.330012 0.000000 4 F 1.324134 2.330116 2.217521 0.000000 5 F 2.330012 1.324230 3.550831 2.773307 0.000000 6 F 2.330116 1.324134 2.773307 3.550896 2.217521 6 6 F 0.000000 Stoichiometry C2F4 Framework group C2H[SGH(C2F4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315296 0.582889 0.000000 2 6 0 0.315296 -0.582889 0.000000 3 9 0 -1.635029 0.691941 0.000000 4 9 0 0.315296 1.747227 0.000000 5 9 0 1.635029 -0.691941 0.000000 6 9 0 -0.315296 -1.747227 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4095948 3.2259349 2.0208373 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (AU) (AG) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (AU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -24.75258 -24.75258 -24.75253 -24.75253 -10.37031 Alpha occ. eigenvalues -- -10.36941 -1.30309 -1.28883 -1.24760 -1.23695 Alpha occ. eigenvalues -- -0.80472 -0.65780 -0.61285 -0.60638 -0.56265 Alpha occ. eigenvalues -- -0.55141 -0.50728 -0.48012 -0.45688 -0.45200 Alpha occ. eigenvalues -- -0.44849 -0.44323 -0.42935 -0.25422 Alpha virt. eigenvalues -- 0.03000 0.06996 0.12518 0.14387 0.39601 Alpha virt. eigenvalues -- 0.40835 0.47669 0.47995 0.49958 0.53223 Alpha virt. eigenvalues -- 0.58060 0.59555 0.61089 0.94387 1.04412 Alpha virt. eigenvalues -- 1.04981 1.08465 1.10929 1.16332 1.17343 Alpha virt. eigenvalues -- 1.21821 1.27884 1.30252 1.32049 1.35182 Alpha virt. eigenvalues -- 1.36641 1.36805 1.42584 1.45522 1.47545 Alpha virt. eigenvalues -- 1.62060 1.69448 1.71262 1.73455 1.76399 Alpha virt. eigenvalues -- 1.80688 1.81379 1.81458 1.88327 1.92130 Alpha virt. eigenvalues -- 1.92351 1.92483 1.92767 1.93787 1.95706 Alpha virt. eigenvalues -- 2.05087 2.18088 2.25592 2.27183 2.35489 Alpha virt. eigenvalues -- 2.37331 2.66057 2.66209 2.70568 2.73081 Alpha virt. eigenvalues -- 2.96077 2.96702 3.05251 3.24559 3.29220 Alpha virt. eigenvalues -- 3.94216 4.23468 4.28418 4.59102 5.13100 Alpha virt. eigenvalues -- 6.11460 Molecular Orbital Coefficients: 1 2 3 4 5 (BU)--O (AG)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -24.75258 -24.75258 -24.75253 -24.75253 -10.37031 1 1 C 1S -0.00001 0.00001 -0.00001 0.00001 0.70191 2 2S 0.00008 0.00036 0.00007 0.00037 0.03340 3 2PX 0.00020 0.00018 -0.00050 -0.00048 -0.00064 4 2PY 0.00043 0.00046 0.00001 0.00012 0.00118 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00092 -0.00051 0.00081 -0.00053 -0.00182 7 3PX 0.00023 -0.00064 0.00089 0.00078 -0.00062 8 3PY -0.00124 -0.00054 -0.00071 0.00022 0.00116 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00019 0.00012 0.00037 0.00023 -0.00593 11 4YY 0.00038 0.00014 0.00013 0.00004 -0.00596 12 4ZZ -0.00008 -0.00002 -0.00007 -0.00002 -0.00694 13 4XY 0.00009 0.00011 -0.00008 0.00003 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 0.00001 0.00001 0.00001 0.70191 17 2S -0.00008 0.00036 -0.00007 0.00037 0.03340 18 2PX 0.00020 -0.00018 -0.00050 0.00048 0.00064 19 2PY 0.00043 -0.00046 0.00001 -0.00012 -0.00118 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00092 -0.00051 -0.00081 -0.00053 -0.00182 22 3PX 0.00023 0.00064 0.00089 -0.00078 0.00062 23 3PY -0.00124 0.00054 -0.00071 -0.00022 -0.00116 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00019 0.00012 -0.00037 0.00023 -0.00593 26 4YY -0.00038 0.00014 -0.00013 0.00004 -0.00596 27 4ZZ 0.00008 -0.00002 0.00007 -0.00002 -0.00694 28 4XY -0.00009 0.00011 0.00008 0.00003 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 F 1S 0.04478 -0.01239 0.70070 0.70203 0.00003 32 2S 0.00090 0.00001 0.01373 0.01382 0.00052 33 2PX 0.00004 0.00001 0.00056 0.00058 0.00010 34 2PY -0.00002 -0.00002 -0.00006 -0.00006 0.00008 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00074 -0.00101 0.01116 0.01104 -0.00194 37 3PX -0.00014 -0.00020 -0.00028 -0.00025 -0.00143 38 3PY 0.00012 0.00005 0.00008 0.00002 -0.00040 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00052 0.00017 -0.00610 -0.00601 -0.00039 41 4YY -0.00040 0.00026 -0.00572 -0.00569 0.00047 42 4ZZ -0.00038 0.00031 -0.00574 -0.00568 0.00043 43 4XY -0.00001 -0.00004 0.00004 0.00004 -0.00014 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S 0.70070 0.70203 -0.04480 0.01247 0.00003 47 2S 0.01373 0.01381 -0.00086 0.00050 0.00053 48 2PX -0.00026 -0.00027 0.00002 0.00000 -0.00012 49 2PY -0.00050 -0.00051 0.00002 -0.00004 -0.00004 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.01117 0.01107 -0.00068 -0.00062 -0.00194 52 3PX 0.00008 0.00012 -0.00004 0.00007 0.00112 53 3PY 0.00030 0.00022 0.00014 0.00020 0.00098 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00581 -0.00576 0.00029 0.00000 0.00010 56 4YY -0.00603 -0.00595 0.00030 0.00002 -0.00002 57 4ZZ -0.00574 -0.00569 0.00036 0.00011 0.00043 58 4XY -0.00019 -0.00015 -0.00004 -0.00007 -0.00051 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 F 1S -0.04478 -0.01239 -0.70070 0.70203 0.00003 62 2S -0.00090 0.00001 -0.01373 0.01382 0.00052 63 2PX 0.00004 -0.00001 0.00056 -0.00058 -0.00010 64 2PY -0.00002 0.00002 -0.00006 0.00006 -0.00008 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00074 -0.00101 -0.01116 0.01104 -0.00194 67 3PX -0.00014 0.00020 -0.00028 0.00025 0.00143 68 3PY 0.00012 -0.00005 0.00008 -0.00002 0.00040 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00052 0.00017 0.00610 -0.00601 -0.00039 71 4YY 0.00040 0.00026 0.00572 -0.00569 0.00047 72 4ZZ 0.00038 0.00031 0.00574 -0.00568 0.00043 73 4XY 0.00001 -0.00004 -0.00004 0.00004 -0.00014 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 F 1S -0.70070 0.70203 0.04480 0.01247 0.00003 77 2S -0.01373 0.01381 0.00086 0.00050 0.00053 78 2PX -0.00026 0.00027 0.00002 0.00000 0.00012 79 2PY -0.00050 0.00051 0.00002 0.00004 0.00004 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.01117 0.01107 0.00068 -0.00062 -0.00194 82 3PX 0.00008 -0.00012 -0.00004 -0.00007 -0.00112 83 3PY 0.00030 -0.00022 0.00014 -0.00020 -0.00098 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00581 -0.00576 -0.00029 0.00000 0.00010 86 4YY 0.00603 -0.00595 -0.00030 0.00002 -0.00002 87 4ZZ 0.00574 -0.00569 -0.00036 0.00011 0.00043 88 4XY 0.00019 -0.00015 0.00004 -0.00007 -0.00051 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (BU)--O (AG)--O (BU)--O (BU)--O (AG)--O Eigenvalues -- -10.36941 -1.30309 -1.28883 -1.24760 -1.23695 1 1 C 1S 0.70235 -0.07024 -0.05745 -0.00004 -0.00003 2 2S 0.03455 0.12952 0.10395 0.00008 0.00006 3 2PX -0.00045 -0.01965 -0.03678 -0.09891 -0.08979 4 2PY 0.00082 0.03644 0.06819 -0.05345 -0.04858 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01353 0.03080 0.02313 0.00001 0.00002 7 3PX -0.00330 0.00445 0.00106 -0.00205 0.02516 8 3PY 0.00610 -0.00825 -0.00195 -0.00110 0.01361 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00536 0.00693 0.00559 0.01285 0.01772 11 4YY -0.00554 0.00254 -0.00507 -0.01285 -0.01771 12 4ZZ -0.00654 -0.01359 -0.01219 -0.00001 -0.00001 13 4XY 0.00016 0.00391 0.00945 -0.00969 -0.01337 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.70235 -0.07024 0.05745 0.00004 -0.00003 17 2S -0.03455 0.12952 -0.10395 -0.00008 0.00006 18 2PX -0.00045 0.01965 -0.03678 -0.09891 0.08979 19 2PY 0.00082 -0.03644 0.06819 -0.05345 0.04858 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01353 0.03080 -0.02313 -0.00001 0.00002 22 3PX -0.00330 -0.00445 0.00106 -0.00205 -0.02516 23 3PY 0.00610 0.00825 -0.00195 -0.00110 -0.01361 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00536 0.00693 -0.00559 -0.01285 0.01772 26 4YY 0.00554 0.00254 0.00507 0.01285 -0.01771 27 4ZZ 0.00654 -0.01359 0.01219 0.00001 -0.00001 28 4XY -0.00016 0.00391 -0.00945 0.00969 -0.01337 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 F 1S 0.00010 -0.10460 -0.10788 -0.11361 -0.11613 32 2S 0.00094 0.23508 0.24247 0.25591 0.25743 33 2PX 0.00013 0.05870 0.05770 0.04758 0.04586 34 2PY 0.00008 -0.00282 0.00026 -0.00988 -0.00762 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00299 0.21104 0.21963 0.23405 0.25690 37 3PX -0.00161 0.03042 0.03098 0.02039 0.02149 38 3PY -0.00057 0.00038 0.00110 -0.00674 -0.00535 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00026 0.01614 0.01677 0.01141 0.00857 41 4YY 0.00067 0.00399 0.00343 0.00480 0.00241 42 4ZZ 0.00086 0.00344 0.00354 0.00355 0.00265 43 4XY -0.00004 -0.00054 -0.00003 -0.00191 -0.00175 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S 0.00010 -0.10472 -0.10807 0.11343 0.11602 47 2S 0.00094 0.23534 0.24291 -0.25550 -0.25719 48 2PX -0.00014 -0.02978 -0.03182 0.01771 0.01868 49 2PY -0.00006 -0.05073 -0.04824 0.04516 0.04251 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00299 0.21129 0.22000 -0.23366 -0.25668 52 3PX 0.00136 -0.01697 -0.01788 0.00548 0.00726 53 3PY 0.00104 -0.02528 -0.02537 0.02071 0.02089 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00036 0.00720 0.00741 -0.00525 -0.00285 56 4YY 0.00005 0.01294 0.01283 -0.01093 -0.00810 57 4ZZ 0.00086 0.00344 0.00355 -0.00355 -0.00265 58 4XY -0.00051 0.00621 0.00704 -0.00271 -0.00255 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 F 1S -0.00010 -0.10460 0.10788 0.11361 -0.11613 62 2S -0.00094 0.23508 -0.24247 -0.25591 0.25743 63 2PX 0.00013 -0.05870 0.05770 0.04758 -0.04586 64 2PY 0.00008 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1.18815 65 2PZ 1.19278 66 3S 0.95522 67 3PX 0.53929 68 3PY 0.70613 69 3PZ 0.71463 70 4XX 0.03388 71 4YY 0.00878 72 4ZZ 0.00775 73 4XY 0.00427 74 4XZ 0.00556 75 4YZ 0.00019 76 6 F 1S 1.99317 77 2S 0.95358 78 2PX 1.13555 79 2PY 0.98197 80 2PZ 1.19278 81 3S 0.95516 82 3PX 0.67026 83 3PY 0.57510 84 3PZ 0.71460 85 4XX 0.01371 86 4YY 0.02734 87 4ZZ 0.00776 88 4XY 0.00590 89 4XZ 0.00113 90 4YZ 0.00462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653102 0.371157 0.307063 0.307155 -0.051907 -0.051912 2 C 0.371157 4.653102 -0.051907 -0.051912 0.307063 0.307155 3 F 0.307063 -0.051907 9.011672 -0.034522 0.000247 0.000165 4 F 0.307155 -0.051912 -0.034522 9.011493 0.000165 0.000247 5 F -0.051907 0.307063 0.000247 0.000165 9.011672 -0.034522 6 F -0.051912 0.307155 0.000165 0.000247 -0.034522 9.011493 Mulliken charges: 1 1 C 0.465342 2 C 0.465342 3 F -0.232717 4 F -0.232625 5 F -0.232717 6 F -0.232625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.465342 2 C 0.465342 3 F -0.232717 4 F -0.232625 5 F -0.232717 6 F -0.232625 Electronic spatial extent (au): = 491.4194 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= -31.0075 YY= -31.0701 ZZ= -28.5288 XY= 0.0504 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8054 YY= -0.8680 ZZ= 1.6733 XY= 0.0504 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0745 YYYY= -240.9815 ZZZZ= -19.6202 XXXY= 24.4631 XXXZ= 0.0000 YYYX= 21.3672 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.4392 XXZZ= -32.6835 YYZZ= -41.8903 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.0426 N-N= 2.434605431375D+02 E-N=-1.615388197395D+03 KE= 4.722027666372D+02 Symmetry AG KE= 2.243886323371D+02 Symmetry BG KE= 1.217846258918D+01 Symmetry AU KE= 1.600979777042D+01 Symmetry BU KE= 2.196258739405D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -24.752577 37.081557 2 (AG)--O -24.752576 37.082314 3 (BU)--O -24.752533 37.081767 4 (AG)--O -24.752533 37.082421 5 (AG)--O -10.370314 15.879877 6 (BU)--O -10.369414 15.895749 7 (AG)--O -1.303091 3.395089 8 (BU)--O -1.288826 3.546417 9 (BU)--O -1.247596 3.773069 10 (AG)--O -1.236951 3.909634 11 (AG)--O -0.804722 2.364836 12 (BU)--O -0.657804 3.087870 13 (AG)--O -0.612852 2.645501 14 (BU)--O -0.606384 2.859590 15 (AG)--O -0.562652 3.131439 16 (AU)--O -0.551409 2.227574 17 (BG)--O -0.507284 2.812937 18 (BU)--O -0.480121 3.150278 19 (BG)--O -0.456877 3.276295 20 (AU)--O -0.452003 3.321063 21 (BU)--O -0.448486 3.336642 22 (AG)--O -0.443228 3.184933 23 (AG)--O -0.429348 3.518273 24 (AU)--O -0.254216 2.456262 25 (BG)--V 0.030001 2.460189 26 (BU)--V 0.069956 2.959280 27 (BU)--V 0.125182 3.725950 28 (AG)--V 0.143875 3.097172 29 (BU)--V 0.396012 2.083099 30 (AG)--V 0.408351 3.730351 31 (AG)--V 0.476691 2.480130 32 (AU)--V 0.479947 1.891094 33 (BU)--V 0.499576 2.229201 34 (BU)--V 0.532226 3.094660 35 (AG)--V 0.580600 2.218459 36 (BG)--V 0.595546 2.077853 37 (AG)--V 0.610885 2.167989 38 (BU)--V 0.943868 2.613810 39 (AG)--V 1.044116 3.180304 40 (BU)--V 1.049808 3.353942 41 (BU)--V 1.084653 3.339238 42 (BG)--V 1.109285 4.417968 43 (AU)--V 1.163317 3.787108 44 (AU)--V 1.173425 4.642992 45 (AG)--V 1.218208 3.696914 46 (AG)--V 1.278842 3.600626 47 (BU)--V 1.302519 4.082866 48 (AG)--V 1.320490 4.378121 49 (AU)--V 1.351819 3.200850 50 (BG)--V 1.366405 2.690329 51 (BG)--V 1.368048 4.258097 52 (BU)--V 1.425837 4.062447 53 (AU)--V 1.455222 2.602470 54 (AG)--V 1.475447 3.460028 55 (AG)--V 1.620602 3.399584 56 (BU)--V 1.694482 3.744635 57 (BG)--V 1.712618 2.822189 58 (AG)--V 1.734548 2.926456 59 (BU)--V 1.763985 3.886861 60 (AU)--V 1.806882 2.860272 61 (BG)--V 1.813787 2.847541 62 (AU)--V 1.814578 2.842525 63 (BU)--V 1.883269 3.368628 64 (AG)--V 1.921302 3.314042 65 (BU)--V 1.923514 3.645381 66 (BG)--V 1.924827 3.347038 67 (BU)--V 1.927666 3.233312 68 (AG)--V 1.937866 3.624713 69 (BU)--V 1.957056 3.487689 70 (AG)--V 2.050874 3.392862 71 (BU)--V 2.180884 4.054614 72 (AU)--V 2.255919 3.621555 73 (AG)--V 2.271828 3.797751 74 (BU)--V 2.354894 4.474579 75 (BG)--V 2.373311 3.619130 76 (AU)--V 2.660569 3.961876 77 (BG)--V 2.662091 4.009122 78 (AG)--V 2.705684 4.550560 79 (AG)--V 2.730808 6.312885 80 (AG)--V 2.960768 5.224445 81 (BU)--V 2.967023 6.056629 82 (BU)--V 3.052507 6.188696 83 (BU)--V 3.245592 5.074730 84 (AG)--V 3.292203 5.237261 85 (AG)--V 3.942161 11.174102 86 (AG)--V 4.234682 10.651793 87 (BU)--V 4.284181 11.144012 88 (BU)--V 4.591024 12.535054 89 (BU)--V 5.131005 11.828924 90 (AG)--V 6.114597 16.422285 Total kinetic energy from orbitals= 4.722027666372D+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: TFE optimisation Storage needed: 24744 in NPA, 32721 in NBO ( 268435228 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99862 -10.28003 2 C 1 S Val( 2S) 0.80997 -0.25033 3 C 1 S Ryd( 3S) 0.00206 1.32374 4 C 1 S Ryd( 4S) 0.00083 3.27996 5 C 1 px Val( 2p) 0.61326 -0.06857 6 C 1 px Ryd( 3p) 0.01096 0.72814 7 C 1 py Val( 2p) 0.77712 -0.09236 8 C 1 py Ryd( 3p) 0.00926 0.71332 9 C 1 pz Val( 2p) 1.13238 -0.18982 10 C 1 pz Ryd( 3p) 0.00198 0.53741 11 C 1 dxy Ryd( 3d) 0.00319 2.45743 12 C 1 dxz Ryd( 3d) 0.00261 1.94335 13 C 1 dyz Ryd( 3d) 0.00300 1.95148 14 C 1 dx2y2 Ryd( 3d) 0.00329 2.47855 15 C 1 dz2 Ryd( 3d) 0.00078 2.48081 16 C 2 S Cor( 1S) 1.99862 -10.28003 17 C 2 S Val( 2S) 0.80997 -0.25033 18 C 2 S Ryd( 3S) 0.00206 1.32374 19 C 2 S Ryd( 4S) 0.00083 3.27996 20 C 2 px Val( 2p) 0.61326 -0.06857 21 C 2 px Ryd( 3p) 0.01096 0.72814 22 C 2 py Val( 2p) 0.77712 -0.09236 23 C 2 py Ryd( 3p) 0.00926 0.71332 24 C 2 pz Val( 2p) 1.13238 -0.18982 25 C 2 pz Ryd( 3p) 0.00198 0.53741 26 C 2 dxy Ryd( 3d) 0.00319 2.45743 27 C 2 dxz Ryd( 3d) 0.00261 1.94335 28 C 2 dyz Ryd( 3d) 0.00300 1.95148 29 C 2 dx2y2 Ryd( 3d) 0.00329 2.47855 30 C 2 dz2 Ryd( 3d) 0.00078 2.48081 31 F 3 S Cor( 1S) 1.99994 -24.50425 32 F 3 S Val( 2S) 1.84021 -1.29858 33 F 3 S Ryd( 3S) 0.00050 2.25360 34 F 3 S Ryd( 4S) 0.00005 3.74722 35 F 3 px Val( 2p) 1.60871 -0.46084 36 F 3 px Ryd( 3p) 0.00019 1.63569 37 F 3 py Val( 2p) 1.93241 -0.44287 38 F 3 py Ryd( 3p) 0.00049 1.43247 39 F 3 pz Val( 2p) 1.92720 -0.44248 40 F 3 pz Ryd( 3p) 0.00101 1.24317 41 F 3 dxy Ryd( 3d) 0.00148 2.16837 42 F 3 dxz Ryd( 3d) 0.00175 1.99734 43 F 3 dyz Ryd( 3d) 0.00006 1.80473 44 F 3 dx2y2 Ryd( 3d) 0.00108 2.64268 45 F 3 dz2 Ryd( 3d) 0.00030 2.08838 46 F 4 S Cor( 1S) 1.99994 -24.50426 47 F 4 S Val( 2S) 1.84017 -1.29862 48 F 4 S Ryd( 3S) 0.00050 2.25395 49 F 4 S Ryd( 4S) 0.00005 3.74731 50 F 4 px Val( 2p) 1.86448 -0.44706 51 F 4 px Ryd( 3p) 0.00045 1.46406 52 F 4 py Val( 2p) 1.67664 -0.45673 53 F 4 py Ryd( 3p) 0.00023 1.60427 54 F 4 pz Val( 2p) 1.92718 -0.44252 55 F 4 pz Ryd( 3p) 0.00101 1.24317 56 F 4 dxy Ryd( 3d) 0.00120 2.49955 57 F 4 dxz Ryd( 3d) 0.00040 1.85173 58 F 4 dyz Ryd( 3d) 0.00141 1.95033 59 F 4 dx2y2 Ryd( 3d) 0.00136 2.31170 60 F 4 dz2 Ryd( 3d) 0.00030 2.08838 61 F 5 S Cor( 1S) 1.99994 -24.50425 62 F 5 S Val( 2S) 1.84021 -1.29858 63 F 5 S Ryd( 3S) 0.00050 2.25360 64 F 5 S Ryd( 4S) 0.00005 3.74722 65 F 5 px Val( 2p) 1.60871 -0.46084 66 F 5 px Ryd( 3p) 0.00019 1.63569 67 F 5 py Val( 2p) 1.93241 -0.44287 68 F 5 py Ryd( 3p) 0.00049 1.43247 69 F 5 pz Val( 2p) 1.92720 -0.44248 70 F 5 pz Ryd( 3p) 0.00101 1.24317 71 F 5 dxy Ryd( 3d) 0.00148 2.16837 72 F 5 dxz Ryd( 3d) 0.00175 1.99734 73 F 5 dyz Ryd( 3d) 0.00006 1.80473 74 F 5 dx2y2 Ryd( 3d) 0.00108 2.64268 75 F 5 dz2 Ryd( 3d) 0.00030 2.08838 76 F 6 S Cor( 1S) 1.99994 -24.50426 77 F 6 S Val( 2S) 1.84017 -1.29862 78 F 6 S Ryd( 3S) 0.00050 2.25395 79 F 6 S Ryd( 4S) 0.00005 3.74731 80 F 6 px Val( 2p) 1.86448 -0.44706 81 F 6 px Ryd( 3p) 0.00045 1.46406 82 F 6 py Val( 2p) 1.67664 -0.45673 83 F 6 py Ryd( 3p) 0.00023 1.60427 84 F 6 pz Val( 2p) 1.92718 -0.44252 85 F 6 pz Ryd( 3p) 0.00101 1.24317 86 F 6 dxy Ryd( 3d) 0.00120 2.49955 87 F 6 dxz Ryd( 3d) 0.00040 1.85173 88 F 6 dyz Ryd( 3d) 0.00141 1.95033 89 F 6 dx2y2 Ryd( 3d) 0.00136 2.31170 90 F 6 dz2 Ryd( 3d) 0.00030 2.08838 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.63072 1.99862 3.33271 0.03795 5.36928 C 2 0.63072 1.99862 3.33271 0.03795 5.36928 F 3 -0.31539 1.99994 7.30852 0.00693 9.31539 F 4 -0.31533 1.99994 7.30846 0.00693 9.31533 F 5 -0.31539 1.99994 7.30852 0.00693 9.31539 F 6 -0.31533 1.99994 7.30846 0.00693 9.31533 ======================================================================= * Total * 0.00000 11.99698 35.89940 0.10362 48.00000 Natural Population -------------------------------------------------------- Core 11.99698 ( 99.9748% of 12) Valence 35.89940 ( 99.7206% of 36) Natural Minimal Basis 47.89638 ( 99.7841% of 48) Natural Rydberg Basis 0.10362 ( 0.2159% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.81)2p( 2.52)3p( 0.02)3d( 0.01) C 2 [core]2S( 0.81)2p( 2.52)3p( 0.02)3d( 0.01) F 3 [core]2S( 1.84)2p( 5.47) F 4 [core]2S( 1.84)2p( 5.47) F 5 [core]2S( 1.84)2p( 5.47) F 6 [core]2S( 1.84)2p( 5.47) 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 47.39315 0.60685 6 6 0 12 0 1 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 11.99702 ( 99.975% of 12) Valence Lewis 35.39614 ( 98.323% of 36) ================== ============================ Total Lewis 47.39315 ( 98.736% of 48) ----------------------------------------------------- Valence non-Lewis 0.53465 ( 1.114% of 48) Rydberg non-Lewis 0.07219 ( 0.150% of 48) ================== ============================ Total non-Lewis 0.60685 ( 1.264% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99817) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 45.63%)p 1.19( 54.33%)d 0.00( 0.04%) 0.0000 0.6752 0.0175 0.0058 0.3507 0.0028 -0.6483 -0.0051 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0115 -0.0023 ( 50.00%) 0.7071* C 2 s( 45.63%)p 1.19( 54.33%)d 0.00( 0.04%) 0.0000 0.6752 0.0175 0.0058 -0.3507 -0.0028 0.6483 0.0051 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0115 -0.0023 2. (1.99626) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0269 0.0000 0.0174 -0.0321 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0269 0.0000 -0.0174 0.0321 0.0000 0.0000 3. (1.99414) BD ( 1) C 1 - F 3 ( 27.69%) 0.5262* C 1 s( 27.13%)p 2.67( 72.52%)d 0.01( 0.34%) -0.0004 0.5205 -0.0182 -0.0100 -0.8453 -0.0597 0.0834 0.0110 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0523 -0.0245 ( 72.31%) 0.8503* F 3 s( 28.16%)p 2.55( 71.76%)d 0.00( 0.08%) 0.0000 0.5306 -0.0072 0.0016 0.8433 -0.0065 -0.0802 -0.0013 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0249 -0.0138 4. (1.99414) BD ( 1) C 1 - F 4 ( 27.69%) 0.5262* C 1 s( 27.14%)p 2.67( 72.52%)d 0.01( 0.34%) -0.0004 0.5205 -0.0183 -0.0100 0.3927 0.0235 0.7532 0.0560 0.0000 0.0000 0.0438 0.0000 0.0000 -0.0302 -0.0245 ( 72.31%) 0.8503* F 4 s( 28.16%)p 2.55( 71.75%)d 0.00( 0.08%) 0.0000 0.5306 -0.0072 0.0016 -0.3941 0.0047 -0.7498 0.0047 0.0000 0.0000 0.0209 0.0000 0.0000 -0.0142 -0.0138 5. (1.99414) BD ( 1) C 2 - F 5 ( 27.69%) 0.5262* C 2 s( 27.13%)p 2.67( 72.52%)d 0.01( 0.34%) 0.0004 -0.5205 0.0182 0.0100 -0.8453 -0.0597 0.0834 0.0110 0.0000 0.0000 0.0101 0.0000 0.0000 -0.0523 0.0245 ( 72.31%) 0.8503* F 5 s( 28.16%)p 2.55( 71.76%)d 0.00( 0.08%) 0.0000 -0.5306 0.0072 -0.0016 0.8433 -0.0065 -0.0802 -0.0013 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0249 0.0138 6. (1.99414) BD ( 1) C 2 - F 6 ( 27.69%) 0.5262* C 2 s( 27.14%)p 2.67( 72.52%)d 0.01( 0.34%) 0.0004 -0.5205 0.0183 0.0100 0.3927 0.0235 0.7532 0.0560 0.0000 0.0000 -0.0438 0.0000 0.0000 0.0302 0.0245 ( 72.31%) 0.8503* F 6 s( 28.16%)p 2.55( 71.75%)d 0.00( 0.08%) 0.0000 -0.5306 0.0072 -0.0016 -0.3941 0.0047 -0.7498 0.0047 0.0000 0.0000 -0.0209 0.0000 0.0000 0.0142 0.0138 7. (1.99864) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99864) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99994) CR ( 1) F 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99994) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99994) CR ( 1) F 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99994) CR ( 1) F 6 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99050) LP ( 1) F 3 s( 71.84%)p 0.39( 28.16%)d 0.00( 0.00%) -0.0002 0.8476 0.0025 -0.0008 -0.5283 0.0036 0.0505 0.0001 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0043 0.0018 14. (1.93692) LP ( 2) F 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0002 0.0008 0.0010 -0.0948 -0.0003 -0.9951 -0.0010 0.0000 0.0000 -0.0268 0.0000 0.0000 -0.0057 0.0002 15. (1.92889) LP ( 3) 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 0.9996 0.0047 0.0000 0.0291 -0.0022 0.0000 0.0000 16. (1.99049) LP ( 1) F 4 s( 71.83%)p 0.39( 28.17%)d 0.00( 0.00%) -0.0002 0.8475 0.0025 -0.0008 0.2467 -0.0021 0.4699 -0.0030 0.0000 0.0000 -0.0036 0.0000 0.0000 0.0025 0.0018 17. (1.93689) LP ( 2) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0002 0.0008 0.0010 0.8849 0.0010 -0.4650 -0.0003 0.0000 0.0000 -0.0159 0.0000 0.0000 -0.0223 0.0002 18. (1.92887) 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 0.0000 0.0000 0.9996 0.0047 0.0000 -0.0141 -0.0256 0.0000 0.0000 19. (1.99050) LP ( 1) F 5 s( 71.84%)p 0.39( 28.16%)d 0.00( 0.00%) -0.0002 0.8476 0.0025 -0.0008 0.5283 -0.0036 -0.0505 -0.0001 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0043 0.0018 20. (1.93692) LP ( 2) F 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0002 0.0008 0.0010 0.0948 0.0003 0.9951 0.0010 0.0000 0.0000 -0.0268 0.0000 0.0000 -0.0057 0.0002 21. (1.92889) LP ( 3) 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 0.9996 0.0047 0.0000 -0.0291 0.0022 0.0000 0.0000 22. (1.99049) LP ( 1) F 6 s( 71.83%)p 0.39( 28.17%)d 0.00( 0.00%) -0.0002 0.8475 0.0025 -0.0008 -0.2467 0.0021 -0.4699 0.0030 0.0000 0.0000 -0.0036 0.0000 0.0000 0.0025 0.0018 23. (1.93689) LP ( 2) F 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0002 0.0008 0.0010 -0.8849 -0.0010 0.4650 0.0003 0.0000 0.0000 -0.0159 0.0000 0.0000 -0.0223 0.0002 24. (1.92887) 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 0.0000 0.0000 0.9996 0.0047 0.0000 0.0141 0.0256 0.0000 0.0000 25. (0.01128) RY*( 1) C 1 s( 0.00%)p 1.00( 94.64%)d 0.06( 5.36%) 0.0000 0.0001 0.0004 -0.0001 0.0715 -0.8521 0.0388 -0.4623 0.0000 0.0000 -0.1270 0.0000 0.0000 0.1936 0.0001 26. (0.01015) RY*( 2) C 1 s( 7.60%)p 9.94( 75.59%)d 2.21( 16.81%) 0.0000 0.0379 0.2671 -0.0569 -0.0279 0.4139 0.0515 -0.7623 0.0000 0.0000 -0.3350 0.0000 0.0000 -0.2193 0.0879 27. (0.00297) RY*( 3) C 1 s( 0.00%)p 1.00( 13.64%)d 6.33( 86.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 -0.3686 0.0000 -0.4417 0.8176 0.0000 0.0000 28. (0.00245) RY*( 4) C 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 0.0004 0.0000 0.8797 0.4755 0.0000 0.0000 29. (0.00191) RY*( 5) C 1 s( 32.24%)p 0.13( 4.28%)d 1.97( 63.48%) 0.0000 -0.0001 0.4940 -0.2799 0.0051 0.0986 -0.0094 -0.1815 0.0000 0.0000 0.6559 0.0000 0.0000 0.4294 -0.1422 30. (0.00150) RY*( 6) C 1 s( 0.00%)p 1.00( 5.85%)d16.10( 94.15%) 0.0000 0.0000 0.0004 -0.0002 -0.0458 -0.2076 -0.0248 -0.1125 0.0000 0.0000 0.5313 0.0000 0.0000 -0.8120 -0.0001 31. (0.00054) RY*( 7) C 1 s( 91.04%)p 0.02( 1.47%)d 0.08( 7.50%) 0.0000 0.0131 0.1323 0.9448 -0.0077 0.0571 0.0142 -0.1056 0.0000 0.0000 0.2049 0.0000 0.0000 0.1339 0.1227 32. (0.00028) RY*( 8) C 1 s( 66.54%)p 0.27( 18.21%)d 0.23( 15.24%) 0.0000 -0.0071 0.8145 0.0441 -0.0100 -0.2028 0.0184 0.3749 0.0000 0.0000 -0.3262 0.0000 0.0000 -0.2131 -0.0258 33. (0.00029) RY*( 9) C 1 s( 0.00%)p 1.00( 86.49%)d 0.16( 13.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0385 0.9292 0.0000 -0.1751 0.3232 0.0000 0.0000 34. (0.00002) RY*(10) C 1 s( 2.68%)p 0.22( 0.60%)d36.13( 96.72%) 35. (0.01128) RY*( 1) C 2 s( 0.00%)p 1.00( 94.64%)d 0.06( 5.36%) 0.0000 0.0001 0.0004 -0.0001 -0.0715 0.8521 -0.0388 0.4623 0.0000 0.0000 -0.1270 0.0000 0.0000 0.1936 0.0001 36. (0.01015) RY*( 2) C 2 s( 7.60%)p 9.94( 75.59%)d 2.21( 16.81%) 0.0000 0.0379 0.2671 -0.0569 0.0279 -0.4139 -0.0515 0.7623 0.0000 0.0000 -0.3350 0.0000 0.0000 -0.2193 0.0879 37. (0.00297) RY*( 3) C 2 s( 0.00%)p 1.00( 13.64%)d 6.33( 86.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0240 0.3686 0.0000 -0.4417 0.8176 0.0000 0.0000 38. (0.00245) RY*( 4) C 2 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 -0.0004 0.0000 0.8797 0.4755 0.0000 0.0000 39. (0.00191) RY*( 5) C 2 s( 32.24%)p 0.13( 4.28%)d 1.97( 63.48%) 0.0000 -0.0001 0.4940 -0.2799 -0.0051 -0.0986 0.0094 0.1815 0.0000 0.0000 0.6559 0.0000 0.0000 0.4294 -0.1422 40. (0.00150) RY*( 6) C 2 s( 0.00%)p 1.00( 5.85%)d16.10( 94.15%) 0.0000 0.0000 0.0004 -0.0002 0.0458 0.2076 0.0248 0.1125 0.0000 0.0000 0.5313 0.0000 0.0000 -0.8120 -0.0001 41. (0.00054) RY*( 7) C 2 s( 91.04%)p 0.02( 1.47%)d 0.08( 7.50%) 0.0000 0.0131 0.1323 0.9448 0.0077 -0.0571 -0.0142 0.1056 0.0000 0.0000 0.2049 0.0000 0.0000 0.1339 0.1227 42. (0.00028) RY*( 8) C 2 s( 66.54%)p 0.27( 18.21%)d 0.23( 15.24%) 0.0000 -0.0071 0.8145 0.0441 0.0100 0.2028 -0.0184 -0.3749 0.0000 0.0000 -0.3262 0.0000 0.0000 -0.2131 -0.0258 43. (0.00029) RY*( 9) C 2 s( 0.00%)p 1.00( 86.49%)d 0.16( 13.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0385 0.9292 0.0000 0.1751 -0.3232 0.0000 0.0000 44. (0.00002) RY*(10) C 2 s( 2.68%)p 0.22( 0.60%)d36.13( 96.72%) 45. (0.00109) RY*( 1) F 3 s( 0.00%)p 1.00( 89.18%)d 0.12( 10.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.9443 0.0000 -0.3078 0.1161 0.0000 0.0000 46. (0.00063) RY*( 2) F 3 s( 57.05%)p 0.65( 37.27%)d 0.10( 5.68%) 0.0000 -0.0009 0.7466 0.1145 0.0020 0.2316 0.0028 -0.5648 0.0000 0.0000 -0.1095 0.0000 0.0000 0.2069 0.0446 47. (0.00048) RY*( 3) F 3 s( 22.84%)p 3.11( 70.99%)d 0.27( 6.17%) 0.0000 -0.0007 0.4313 -0.2061 0.0024 0.3500 0.0031 0.7664 0.0000 0.0000 -0.1839 0.0000 0.0000 0.1655 -0.0212 48. (0.00005) RY*( 4) F 3 s( 26.91%)p 1.24( 33.46%)d 1.47( 39.64%) 49. (0.00005) RY*( 5) F 3 s( 0.00%)p 1.00( 7.10%)d13.08( 92.90%) 50. (0.00003) RY*( 6) F 3 s( 5.39%)p 1.82( 9.80%)d15.73( 84.81%) 51. (0.00001) RY*( 7) F 3 s( 6.56%)p 0.20( 1.30%)d14.04( 92.13%) 52. (0.00001) RY*( 8) F 3 s( 73.71%)p 0.31( 22.67%)d 0.05( 3.62%) 53. (0.00002) RY*( 9) F 3 s( 7.54%)p 3.27( 24.66%)d 9.00( 67.80%) 54. (0.00000) RY*(10) F 3 s( 0.00%)p 1.00( 3.80%)d25.29( 96.20%) 55. (0.00109) RY*( 1) F 4 s( 0.00%)p 1.00( 89.18%)d 0.12( 10.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.9444 0.0000 0.0712 0.3211 0.0000 0.0000 56. (0.00063) RY*( 2) F 4 s( 57.02%)p 0.65( 37.30%)d 0.10( 5.68%) 0.0000 -0.0009 0.7463 0.1147 -0.0034 0.3466 -0.0001 -0.5029 0.0000 0.0000 0.1455 0.0000 0.0000 -0.1833 0.0447 57. (0.00048) RY*( 3) F 4 s( 22.88%)p 3.10( 70.96%)d 0.27( 6.17%) 0.0000 -0.0007 0.4317 -0.2060 -0.0039 -0.8329 -0.0004 0.1259 0.0000 0.0000 0.0778 0.0000 0.0000 -0.2349 -0.0212 58. (0.00005) RY*( 4) F 4 s( 26.95%)p 1.24( 33.51%)d 1.47( 39.54%) 59. (0.00005) RY*( 5) F 4 s( 0.00%)p 1.00( 7.10%)d13.09( 92.90%) 60. (0.00003) RY*( 6) F 4 s( 5.38%)p 1.81( 9.76%)d15.77( 84.86%) 61. (0.00001) RY*( 7) F 4 s( 6.51%)p 0.21( 1.37%)d14.16( 92.13%) 62. (0.00001) RY*( 8) F 4 s( 74.26%)p 0.27( 20.34%)d 0.07( 5.40%) 63. (0.00002) RY*( 9) F 4 s( 7.02%)p 3.83( 26.91%)d 9.41( 66.07%) 64. (0.00000) RY*(10) F 4 s( 0.00%)p 1.00( 3.80%)d25.28( 96.20%) 65. (0.00109) RY*( 1) F 5 s( 0.00%)p 1.00( 89.18%)d 0.12( 10.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.9443 0.0000 0.3078 -0.1161 0.0000 0.0000 66. (0.00063) RY*( 2) F 5 s( 57.05%)p 0.65( 37.27%)d 0.10( 5.68%) 0.0000 -0.0009 0.7466 0.1145 -0.0020 -0.2316 -0.0028 0.5648 0.0000 0.0000 -0.1095 0.0000 0.0000 0.2069 0.0446 67. (0.00048) RY*( 3) F 5 s( 22.84%)p 3.11( 70.99%)d 0.27( 6.17%) 0.0000 -0.0007 0.4313 -0.2061 -0.0024 -0.3500 -0.0031 -0.7664 0.0000 0.0000 -0.1839 0.0000 0.0000 0.1655 -0.0212 68. (0.00005) RY*( 4) F 5 s( 26.91%)p 1.24( 33.46%)d 1.47( 39.64%) 69. (0.00005) RY*( 5) F 5 s( 0.00%)p 1.00( 7.10%)d13.08( 92.90%) 70. (0.00003) RY*( 6) F 5 s( 5.39%)p 1.82( 9.80%)d15.73( 84.81%) 71. (0.00001) RY*( 7) F 5 s( 6.56%)p 0.20( 1.30%)d14.04( 92.13%) 72. (0.00001) RY*( 8) F 5 s( 73.71%)p 0.31( 22.67%)d 0.05( 3.62%) 73. (0.00002) RY*( 9) F 5 s( 7.54%)p 3.27( 24.66%)d 9.00( 67.80%) 74. (0.00000) RY*(10) F 5 s( 0.00%)p 1.00( 3.80%)d25.29( 96.20%) 75. (0.00109) RY*( 1) F 6 s( 0.00%)p 1.00( 89.18%)d 0.12( 10.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.9444 0.0000 -0.0712 -0.3211 0.0000 0.0000 76. (0.00063) RY*( 2) F 6 s( 57.02%)p 0.65( 37.30%)d 0.10( 5.68%) 0.0000 -0.0009 0.7463 0.1147 0.0034 -0.3466 0.0001 0.5029 0.0000 0.0000 0.1455 0.0000 0.0000 -0.1833 0.0447 77. (0.00048) RY*( 3) F 6 s( 22.88%)p 3.10( 70.96%)d 0.27( 6.17%) 0.0000 -0.0007 0.4317 -0.2060 0.0039 0.8329 0.0004 -0.1259 0.0000 0.0000 0.0778 0.0000 0.0000 -0.2349 -0.0212 78. (0.00005) RY*( 4) F 6 s( 26.95%)p 1.24( 33.51%)d 1.47( 39.54%) 79. (0.00005) RY*( 5) F 6 s( 0.00%)p 1.00( 7.10%)d13.09( 92.90%) 80. (0.00003) RY*( 6) F 6 s( 5.38%)p 1.81( 9.76%)d15.77( 84.86%) 81. (0.00001) RY*( 7) F 6 s( 6.51%)p 0.21( 1.37%)d14.16( 92.13%) 82. (0.00001) RY*( 8) F 6 s( 74.26%)p 0.27( 20.34%)d 0.07( 5.40%) 83. (0.00002) RY*( 9) F 6 s( 7.02%)p 3.83( 26.91%)d 9.41( 66.07%) 84. (0.00000) RY*(10) F 6 s( 0.00%)p 1.00( 3.80%)d25.28( 96.20%) 85. (0.04754) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 45.63%)p 1.19( 54.33%)d 0.00( 0.04%) 0.0000 0.6752 0.0175 0.0058 0.3507 0.0028 -0.6483 -0.0051 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0115 -0.0023 ( 50.00%) -0.7071* C 2 s( 45.63%)p 1.19( 54.33%)d 0.00( 0.04%) 0.0000 0.6752 0.0175 0.0058 -0.3507 -0.0028 0.6483 0.0051 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0115 -0.0023 86. (0.27226) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0269 0.0000 0.0174 -0.0321 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0269 0.0000 -0.0174 0.0321 0.0000 0.0000 87. (0.05373) BD*( 1) C 1 - F 3 ( 72.31%) 0.8503* C 1 s( 27.13%)p 2.67( 72.52%)d 0.01( 0.34%) -0.0004 0.5205 -0.0182 -0.0100 -0.8453 -0.0597 0.0834 0.0110 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0523 -0.0245 ( 27.69%) -0.5262* F 3 s( 28.16%)p 2.55( 71.76%)d 0.00( 0.08%) 0.0000 0.5306 -0.0072 0.0016 0.8433 -0.0065 -0.0802 -0.0013 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0249 -0.0138 88. (0.05370) BD*( 1) C 1 - F 4 ( 72.31%) 0.8503* C 1 s( 27.14%)p 2.67( 72.52%)d 0.01( 0.34%) -0.0004 0.5205 -0.0183 -0.0100 0.3927 0.0235 0.7532 0.0560 0.0000 0.0000 0.0438 0.0000 0.0000 -0.0302 -0.0245 ( 27.69%) -0.5262* F 4 s( 28.16%)p 2.55( 71.75%)d 0.00( 0.08%) 0.0000 0.5306 -0.0072 0.0016 -0.3941 0.0047 -0.7498 0.0047 0.0000 0.0000 0.0209 0.0000 0.0000 -0.0142 -0.0138 89. (0.05373) BD*( 1) C 2 - F 5 ( 72.31%) 0.8503* C 2 s( 27.13%)p 2.67( 72.52%)d 0.01( 0.34%) 0.0004 -0.5205 0.0182 0.0100 -0.8453 -0.0597 0.0834 0.0110 0.0000 0.0000 0.0101 0.0000 0.0000 -0.0523 0.0245 ( 27.69%) -0.5262* F 5 s( 28.16%)p 2.55( 71.76%)d 0.00( 0.08%) 0.0000 -0.5306 0.0072 -0.0016 0.8433 -0.0065 -0.0802 -0.0013 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0249 0.0138 90. (0.05370) BD*( 1) C 2 - F 6 ( 72.31%) 0.8503* C 2 s( 27.14%)p 2.67( 72.52%)d 0.01( 0.34%) 0.0004 -0.5205 0.0183 0.0100 0.3927 0.0235 0.7532 0.0560 0.0000 0.0000 -0.0438 0.0000 0.0000 0.0302 0.0245 ( 27.69%) -0.5262* F 6 s( 28.16%)p 2.55( 71.75%)d 0.00( 0.08%) 0.0000 -0.5306 0.0072 -0.0016 -0.3941 0.0047 -0.7498 0.0047 0.0000 0.0000 -0.0209 0.0000 0.0000 0.0142 0.0138 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 ======================================================================================== 2. BD ( 2) C 1 - C 2 90.0 298.4 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - F 3 90.0 175.3 90.0 174.0 1.2 -- -- -- 4. BD ( 1) C 1 - F 4 90.0 61.6 90.0 62.8 1.2 -- -- -- 5. BD ( 1) C 2 - F 5 90.0 355.3 90.0 354.0 1.2 -- -- -- 6. BD ( 1) C 2 - F 6 90.0 241.6 90.0 242.8 1.2 -- -- -- 13. LP ( 1) F 3 -- -- 90.0 174.5 -- -- -- -- 14. LP ( 2) F 3 -- -- 90.0 264.5 -- -- -- -- 15. LP ( 3) F 3 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 1) F 4 -- -- 90.0 62.3 -- -- -- -- 17. LP ( 2) F 4 -- -- 90.0 332.3 -- -- -- -- 18. LP ( 3) F 4 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 1) F 5 -- -- 90.0 354.5 -- -- -- -- 20. LP ( 2) F 5 -- -- 90.0 84.5 -- -- -- -- 21. LP ( 3) F 5 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 1) F 6 -- -- 90.0 242.3 -- -- -- -- 23. LP ( 2) F 6 -- -- 90.0 152.3 -- -- -- -- 24. LP ( 3) F 6 -- -- 0.0 0.0 -- -- -- -- 86. BD*( 2) C 1 - C 2 90.0 298.4 0.0 0.0 90.0 0.0 0.0 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) C 1 - C 2 / 47. RY*( 3) F 3 0.55 2.90 0.036 1. BD ( 1) C 1 - C 2 / 57. RY*( 3) F 4 0.55 2.90 0.036 1. BD ( 1) C 1 - C 2 / 67. RY*( 3) F 5 0.55 2.90 0.036 1. BD ( 1) C 1 - C 2 / 77. RY*( 3) F 6 0.55 2.90 0.036 2. BD ( 2) C 1 - C 2 / 45. RY*( 1) F 3 0.93 1.65 0.035 2. BD ( 2) C 1 - C 2 / 55. RY*( 1) F 4 0.93 1.65 0.035 2. BD ( 2) C 1 - C 2 / 65. RY*( 1) F 5 0.93 1.65 0.035 2. BD ( 2) C 1 - C 2 / 75. RY*( 1) F 6 0.93 1.65 0.035 3. BD ( 1) C 1 - F 3 / 25. RY*( 1) C 1 0.54 1.89 0.028 3. BD ( 1) C 1 - F 3 / 88. BD*( 1) C 1 - F 4 0.99 1.32 0.033 3. BD ( 1) C 1 - F 3 / 89. BD*( 1) C 2 - F 5 2.36 1.32 0.050 4. BD ( 1) C 1 - F 4 / 25. RY*( 1) C 1 0.54 1.89 0.028 4. BD ( 1) C 1 - F 4 / 87. BD*( 1) C 1 - F 3 0.99 1.32 0.033 4. BD ( 1) C 1 - F 4 / 90. BD*( 1) C 2 - F 6 2.36 1.32 0.050 5. BD ( 1) C 2 - F 5 / 35. RY*( 1) C 2 0.54 1.89 0.028 5. BD ( 1) C 2 - F 5 / 87. BD*( 1) C 1 - F 3 2.36 1.32 0.050 5. BD ( 1) C 2 - F 5 / 90. BD*( 1) C 2 - F 6 0.99 1.32 0.033 6. BD ( 1) C 2 - F 6 / 35. RY*( 1) C 2 0.54 1.89 0.028 6. BD ( 1) C 2 - F 6 / 88. BD*( 1) C 1 - F 4 2.36 1.32 0.050 6. BD ( 1) C 2 - F 6 / 89. BD*( 1) C 2 - F 5 0.99 1.32 0.033 7. CR ( 1) C 1 / 36. RY*( 2) C 2 1.70 11.20 0.124 7. CR ( 1) C 1 / 42. RY*( 8) C 2 1.13 11.82 0.103 7. CR ( 1) C 1 / 85. BD*( 1) C 1 - C 2 2.78 10.83 0.157 7. CR ( 1) C 1 / 87. BD*( 1) C 1 - F 3 1.23 10.54 0.103 7. CR ( 1) C 1 / 88. BD*( 1) C 1 - F 4 1.23 10.54 0.103 7. CR ( 1) C 1 / 89. BD*( 1) C 2 - F 5 0.85 10.54 0.086 7. CR ( 1) C 1 / 90. BD*( 1) C 2 - F 6 0.85 10.54 0.086 8. CR ( 1) C 2 / 26. RY*( 2) C 1 1.70 11.20 0.124 8. CR ( 1) C 2 / 32. RY*( 8) C 1 1.13 11.82 0.103 8. CR ( 1) C 2 / 85. BD*( 1) C 1 - C 2 2.78 10.83 0.157 8. CR ( 1) C 2 / 87. BD*( 1) C 1 - F 3 0.85 10.54 0.086 8. CR ( 1) C 2 / 88. BD*( 1) C 1 - F 4 0.85 10.54 0.086 8. CR ( 1) C 2 / 89. BD*( 1) C 2 - F 5 1.23 10.54 0.103 8. CR ( 1) C 2 / 90. BD*( 1) C 2 - F 6 1.23 10.54 0.103 9. CR ( 1) F 3 / 25. RY*( 1) C 1 1.59 25.34 0.180 9. CR ( 1) F 3 / 26. RY*( 2) C 1 0.81 25.43 0.128 10. CR ( 1) F 4 / 25. RY*( 1) C 1 1.60 25.34 0.180 10. CR ( 1) F 4 / 26. RY*( 2) C 1 0.80 25.43 0.128 11. CR ( 1) F 5 / 35. RY*( 1) C 2 1.59 25.34 0.180 11. CR ( 1) F 5 / 36. RY*( 2) C 2 0.81 25.43 0.128 12. CR ( 1) F 6 / 35. RY*( 1) C 2 1.60 25.34 0.180 12. CR ( 1) F 6 / 36. RY*( 2) C 2 0.80 25.43 0.128 13. LP ( 1) F 3 / 25. RY*( 1) C 1 4.25 1.90 0.080 13. LP ( 1) F 3 / 26. RY*( 2) C 1 2.14 2.00 0.058 13. LP ( 1) F 3 / 29. RY*( 5) C 1 0.61 3.31 0.040 13. LP ( 1) F 3 / 85. BD*( 1) C 1 - C 2 1.75 1.63 0.048 14. LP ( 2) F 3 / 26. RY*( 2) C 1 1.20 1.37 0.037 14. LP ( 2) F 3 / 29. RY*( 5) C 1 0.61 2.68 0.037 14. LP ( 2) F 3 / 85. BD*( 1) C 1 - C 2 6.41 1.00 0.072 14. LP ( 2) F 3 / 88. BD*( 1) C 1 - F 4 15.52 0.70 0.094 14. LP ( 2) F 3 / 89. BD*( 1) C 2 - F 5 0.59 0.70 0.018 15. LP ( 3) F 3 / 27. RY*( 3) C 1 0.83 2.19 0.039 15. LP ( 3) F 3 / 28. RY*( 4) C 1 1.67 2.38 0.057 15. LP ( 3) F 3 / 86. BD*( 2) C 1 - C 2 22.76 0.43 0.093 16. LP ( 1) F 4 / 25. RY*( 1) C 1 4.27 1.90 0.080 16. LP ( 1) F 4 / 26. RY*( 2) C 1 2.12 2.00 0.058 16. LP ( 1) F 4 / 29. RY*( 5) C 1 0.61 3.31 0.040 16. LP ( 1) F 4 / 85. BD*( 1) C 1 - C 2 1.75 1.63 0.048 17. LP ( 2) F 4 / 26. RY*( 2) C 1 1.21 1.37 0.037 17. LP ( 2) F 4 / 29. RY*( 5) C 1 0.61 2.68 0.037 17. LP ( 2) F 4 / 85. BD*( 1) C 1 - C 2 6.42 1.00 0.072 17. LP ( 2) F 4 / 87. BD*( 1) C 1 - F 3 15.53 0.70 0.094 17. LP ( 2) F 4 / 90. BD*( 1) C 2 - F 6 0.58 0.70 0.018 18. LP ( 3) F 4 / 27. RY*( 3) C 1 0.83 2.19 0.039 18. LP ( 3) F 4 / 28. RY*( 4) C 1 1.67 2.38 0.057 18. LP ( 3) F 4 / 86. BD*( 2) C 1 - C 2 22.77 0.43 0.093 19. LP ( 1) F 5 / 35. RY*( 1) C 2 4.25 1.90 0.080 19. LP ( 1) F 5 / 36. RY*( 2) C 2 2.14 2.00 0.058 19. LP ( 1) F 5 / 39. RY*( 5) C 2 0.61 3.31 0.040 19. LP ( 1) F 5 / 85. BD*( 1) C 1 - C 2 1.75 1.63 0.048 20. LP ( 2) F 5 / 36. RY*( 2) C 2 1.20 1.37 0.037 20. LP ( 2) F 5 / 39. RY*( 5) C 2 0.61 2.68 0.037 20. LP ( 2) F 5 / 85. BD*( 1) C 1 - C 2 6.41 1.00 0.072 20. LP ( 2) F 5 / 87. BD*( 1) C 1 - F 3 0.59 0.70 0.018 20. LP ( 2) F 5 / 90. BD*( 1) C 2 - F 6 15.52 0.70 0.094 21. LP ( 3) F 5 / 37. RY*( 3) C 2 0.83 2.19 0.039 21. LP ( 3) F 5 / 38. RY*( 4) C 2 1.67 2.38 0.057 21. LP ( 3) F 5 / 86. BD*( 2) C 1 - C 2 22.76 0.43 0.093 22. LP ( 1) F 6 / 35. RY*( 1) C 2 4.27 1.90 0.080 22. LP ( 1) F 6 / 36. RY*( 2) C 2 2.12 2.00 0.058 22. LP ( 1) F 6 / 39. RY*( 5) C 2 0.61 3.31 0.040 22. LP ( 1) F 6 / 85. BD*( 1) C 1 - C 2 1.75 1.63 0.048 23. LP ( 2) F 6 / 36. RY*( 2) C 2 1.21 1.37 0.037 23. LP ( 2) F 6 / 39. RY*( 5) C 2 0.61 2.68 0.037 23. LP ( 2) F 6 / 85. BD*( 1) C 1 - C 2 6.42 1.00 0.072 23. LP ( 2) F 6 / 88. BD*( 1) C 1 - F 4 0.58 0.70 0.018 23. LP ( 2) F 6 / 89. BD*( 1) C 2 - F 5 15.53 0.70 0.094 24. LP ( 3) F 6 / 37. RY*( 3) C 2 0.83 2.19 0.039 24. LP ( 3) F 6 / 38. RY*( 4) C 2 1.67 2.38 0.057 24. LP ( 3) F 6 / 86. BD*( 2) C 1 - C 2 22.77 0.43 0.093 86. BD*( 2) C 1 - C 2 / 27. RY*( 3) C 1 1.55 1.77 0.126 86. BD*( 2) C 1 - C 2 / 37. RY*( 3) C 2 1.55 1.77 0.126 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2F4) 1. BD ( 1) C 1 - C 2 1.99817 -0.84479 57(v),77(v),47(v),67(v) 2. BD ( 2) C 1 - C 2 1.99626 -0.36139 55(v),75(v),45(v),65(v) 3. BD ( 1) C 1 - F 3 1.99414 -1.05472 89(v),88(g),25(g) 4. BD ( 1) C 1 - F 4 1.99414 -1.05490 90(v),87(g),25(g) 5. BD ( 1) C 2 - F 5 1.99414 -1.05472 87(v),90(g),35(g) 6. BD ( 1) C 2 - F 6 1.99414 -1.05490 88(v),89(g),35(g) 7. CR ( 1) C 1 1.99864 -10.28044 85(g),36(v),87(g),88(g) 42(v),90(v),89(v) 8. CR ( 1) C 2 1.99864 -10.28044 85(g),26(v),89(g),90(g) 32(v),88(v),87(v) 9. CR ( 1) F 3 1.99994 -24.50489 25(v),26(v) 10. CR ( 1) F 4 1.99994 -24.50491 25(v),26(v) 11. CR ( 1) F 5 1.99994 -24.50489 35(v),36(v) 12. CR ( 1) F 6 1.99994 -24.50491 35(v),36(v) 13. LP ( 1) F 3 1.99050 -1.07265 25(v),26(v),85(v),29(v) 14. LP ( 2) F 3 1.93692 -0.44346 88(v),85(v),26(v),29(v) 89(r) 15. LP ( 3) F 3 1.92889 -0.44333 86(v),28(v),27(v) 16. LP ( 1) F 4 1.99049 -1.07264 25(v),26(v),85(v),29(v) 17. LP ( 2) F 4 1.93689 -0.44350 87(v),85(v),26(v),29(v) 90(r) 18. LP ( 3) F 4 1.92887 -0.44337 86(v),28(v),27(v) 19. LP ( 1) F 5 1.99050 -1.07265 35(v),36(v),85(v),39(v) 20. LP ( 2) F 5 1.93692 -0.44346 90(v),85(v),36(v),39(v) 87(r) 21. LP ( 3) F 5 1.92889 -0.44333 86(v),38(v),37(v) 22. LP ( 1) F 6 1.99049 -1.07264 35(v),36(v),85(v),39(v) 23. LP ( 2) F 6 1.93689 -0.44350 89(v),85(v),36(v),39(v) 88(r) 24. LP ( 3) F 6 1.92887 -0.44337 86(v),38(v),37(v) 25. RY*( 1) C 1 0.01128 0.83031 26. RY*( 2) C 1 0.01015 0.92323 27. RY*( 3) C 1 0.00297 1.75105 28. RY*( 4) C 1 0.00245 1.94006 29. RY*( 5) C 1 0.00191 2.23524 30. RY*( 6) C 1 0.00150 2.37318 31. RY*( 7) C 1 0.00054 3.12091 32. RY*( 8) C 1 0.00028 1.53887 33. RY*( 9) C 1 0.00029 0.74084 34. RY*( 10) C 1 0.00002 2.39332 35. RY*( 1) C 2 0.01128 0.83031 36. RY*( 2) C 2 0.01015 0.92323 37. RY*( 3) C 2 0.00297 1.75105 38. RY*( 4) C 2 0.00245 1.94006 39. RY*( 5) C 2 0.00191 2.23524 40. RY*( 6) C 2 0.00150 2.37318 41. RY*( 7) C 2 0.00054 3.12091 42. RY*( 8) C 2 0.00028 1.53887 43. RY*( 9) C 2 0.00029 0.74084 44. RY*( 10) C 2 0.00002 2.39332 45. RY*( 1) F 3 0.00109 1.28902 46. RY*( 2) F 3 0.00063 2.29737 47. RY*( 3) F 3 0.00048 2.05332 48. RY*( 4) F 3 0.00005 2.66640 49. RY*( 5) F 3 0.00005 1.83960 50. RY*( 6) F 3 0.00003 2.30021 51. RY*( 7) F 3 0.00001 2.36905 52. RY*( 8) F 3 0.00001 2.37379 53. RY*( 9) F 3 0.00002 1.90709 54. RY*( 10) F 3 0.00000 1.91747 55. RY*( 1) F 4 0.00109 1.28899 56. RY*( 2) F 4 0.00063 2.29704 57. RY*( 3) F 4 0.00048 2.05428 58. RY*( 4) F 4 0.00005 2.66786 59. RY*( 5) F 4 0.00005 1.83960 60. RY*( 6) F 4 0.00003 2.29982 61. RY*( 7) F 4 0.00001 2.36968 62. RY*( 8) F 4 0.00001 2.43006 63. RY*( 9) F 4 0.00002 1.84933 64. RY*( 10) F 4 0.00000 1.91750 65. RY*( 1) F 5 0.00109 1.28902 66. RY*( 2) F 5 0.00063 2.29737 67. RY*( 3) F 5 0.00048 2.05332 68. RY*( 4) F 5 0.00005 2.66640 69. RY*( 5) F 5 0.00005 1.83960 70. RY*( 6) F 5 0.00003 2.30021 71. RY*( 7) F 5 0.00001 2.36905 72. RY*( 8) F 5 0.00001 2.37379 73. RY*( 9) F 5 0.00002 1.90709 74. RY*( 10) F 5 0.00000 1.91747 75. RY*( 1) F 6 0.00109 1.28899 76. RY*( 2) F 6 0.00063 2.29704 77. RY*( 3) F 6 0.00048 2.05428 78. RY*( 4) F 6 0.00005 2.66786 79. RY*( 5) F 6 0.00005 1.83960 80. RY*( 6) F 6 0.00003 2.29982 81. RY*( 7) F 6 0.00001 2.36968 82. RY*( 8) F 6 0.00001 2.43006 83. RY*( 9) F 6 0.00002 1.84933 84. RY*( 10) F 6 0.00000 1.91750 85. BD*( 1) C 1 - C 2 0.04754 0.55273 86. BD*( 2) C 1 - C 2 0.27226 -0.01766 27(g),37(g) 87. BD*( 1) C 1 - F 3 0.05373 0.26138 88. BD*( 1) C 1 - F 4 0.05370 0.26147 89. BD*( 1) C 2 - F 5 0.05373 0.26138 90. BD*( 1) C 2 - F 6 0.05370 0.26147 ------------------------------- Total Lewis 47.39315 ( 98.7357%) Valence non-Lewis 0.53465 ( 1.1139%) Rydberg non-Lewis 0.07219 ( 0.1504%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-108|FOpt|RB3LYP|6-31G(d,p)|C2F4|ZM1116|24-M ar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||TFE optimisation||0,1|C,1.523388967,0.95780 32595,0.|C,2.185941043,2.1057189005,0.|F,0.2011481218,0.8852455477,0.| F,2.1215810954,-0.2235083489,0.|F,3.5081818882,2.1782766123,0.|F,1.587 7489146,3.2870305089,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-475.4 996162|RMSD=6.500e-009|RMSF=6.121e-005|Dipole=0.,0.,0.|Quadrupole=-0.6 008802,-0.64321,1.2440902,-0.0386886,0.,0.|PG=C02H [SGH(C2F4)]||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 24 09:14:19 2017. 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: "\\icnas2.cc.ic.ac.uk\zm1116\1styearlab\ZoharMS_tfe_optf_pop.chk" ---------------- TFE optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.523388967,0.9578032595,0. C,0,2.185941043,2.1057189005,0. F,0,0.2011481218,0.8852455477,0. F,0,2.1215810954,-0.2235083489,0. F,0,3.5081818882,2.1782766123,0. F,0,1.5877489146,3.2870305089,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3254 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3242 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3241 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3242 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3241 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.1336 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.1507 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 113.7158 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 123.1336 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.1507 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 113.7158 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 180.0 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 6 0 1.523389 0.957803 0.000000 2 6 0 2.185941 2.105719 0.000000 3 9 0 0.201148 0.885246 0.000000 4 9 0 2.121581 -0.223508 0.000000 5 9 0 3.508182 2.178277 0.000000 6 9 0 1.587749 3.287031 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325400 0.000000 3 F 1.324230 2.330012 0.000000 4 F 1.324134 2.330116 2.217521 0.000000 5 F 2.330012 1.324230 3.550831 2.773307 0.000000 6 F 2.330116 1.324134 2.773307 3.550896 2.217521 6 6 F 0.000000 Stoichiometry C2F4 Framework group C2H[SGH(C2F4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315296 0.582889 0.000000 2 6 0 0.315296 -0.582889 0.000000 3 9 0 -1.635029 0.691941 0.000000 4 9 0 0.315296 1.747227 0.000000 5 9 0 1.635029 -0.691941 0.000000 6 9 0 -0.315296 -1.747227 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4095948 3.2259349 2.0208373 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of AG symmetry. There are 12 symmetry adapted cartesian basis functions of BG symmetry. There are 12 symmetry adapted cartesian basis functions of AU symmetry. There are 33 symmetry adapted cartesian basis functions of BU symmetry. There are 33 symmetry adapted basis functions of AG symmetry. There are 12 symmetry adapted basis functions of BG symmetry. There are 12 symmetry adapted basis functions of AU symmetry. There are 33 symmetry adapted basis functions of BU symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.4605431375 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= 90 RedAO= T EigKep= 1.84D-03 NBF= 33 12 12 33 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 33 12 12 33 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zm1116\1styearlab\ZoharMS_tfe_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 (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (AU) (AG) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (AU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=10646878. 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) = -475.499616228 A.U. after 1 cycles NFock= 1 Conv=0.89D-09 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 90 NBasis= 90 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 90 NOA= 24 NOB= 24 NVA= 66 NVB= 66 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=10605756. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.32D-14 8.33D-09 XBig12= 2.39D+01 3.29D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.32D-14 8.33D-09 XBig12= 4.69D+00 4.90D-01. 12 vectors produced by pass 2 Test12= 1.32D-14 8.33D-09 XBig12= 2.03D-01 1.39D-01. 12 vectors produced by pass 3 Test12= 1.32D-14 8.33D-09 XBig12= 7.98D-03 2.70D-02. 12 vectors produced by pass 4 Test12= 1.32D-14 8.33D-09 XBig12= 1.25D-04 2.29D-03. 12 vectors produced by pass 5 Test12= 1.32D-14 8.33D-09 XBig12= 6.13D-07 1.54D-04. 9 vectors produced by pass 6 Test12= 1.32D-14 8.33D-09 XBig12= 9.78D-10 7.62D-06. 2 vectors produced by pass 7 Test12= 1.32D-14 8.33D-09 XBig12= 1.54D-12 2.91D-07. 1 vectors produced by pass 8 Test12= 1.32D-14 8.33D-09 XBig12= 1.37D-15 9.71D-09. InvSVY: IOpt=1 It= 1 EMax= 9.03D-16 Solved reduced A of dimension 84 with 12 vectors. Isotropic polarizability for W= 0.000000 22.44 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 (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (AU) (AG) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (AU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -24.75258 -24.75258 -24.75253 -24.75253 -10.37031 Alpha occ. eigenvalues -- -10.36941 -1.30309 -1.28883 -1.24760 -1.23695 Alpha occ. eigenvalues -- -0.80472 -0.65780 -0.61285 -0.60638 -0.56265 Alpha occ. eigenvalues -- -0.55141 -0.50728 -0.48012 -0.45688 -0.45200 Alpha occ. eigenvalues -- -0.44849 -0.44323 -0.42935 -0.25422 Alpha virt. eigenvalues -- 0.03000 0.06996 0.12518 0.14387 0.39601 Alpha virt. eigenvalues -- 0.40835 0.47669 0.47995 0.49958 0.53223 Alpha virt. eigenvalues -- 0.58060 0.59555 0.61089 0.94387 1.04412 Alpha virt. eigenvalues -- 1.04981 1.08465 1.10929 1.16332 1.17343 Alpha virt. eigenvalues -- 1.21821 1.27884 1.30252 1.32049 1.35182 Alpha virt. eigenvalues -- 1.36641 1.36805 1.42584 1.45522 1.47545 Alpha virt. eigenvalues -- 1.62060 1.69448 1.71262 1.73455 1.76399 Alpha virt. eigenvalues -- 1.80688 1.81379 1.81458 1.88327 1.92130 Alpha virt. eigenvalues -- 1.92351 1.92483 1.92767 1.93787 1.95706 Alpha virt. eigenvalues -- 2.05087 2.18088 2.25592 2.27183 2.35489 Alpha virt. eigenvalues -- 2.37331 2.66057 2.66209 2.70568 2.73081 Alpha virt. eigenvalues -- 2.96077 2.96702 3.05251 3.24559 3.29220 Alpha virt. eigenvalues -- 3.94216 4.23468 4.28418 4.59102 5.13100 Alpha virt. eigenvalues -- 6.11460 Molecular Orbital Coefficients: 1 2 3 4 5 (BU)--O (AG)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -24.75258 -24.75258 -24.75253 -24.75253 -10.37031 1 1 C 1S -0.00001 0.00001 -0.00001 0.00001 0.70191 2 2S 0.00008 0.00036 0.00007 0.00037 0.03340 3 2PX 0.00020 0.00018 -0.00050 -0.00048 -0.00064 4 2PY 0.00043 0.00046 0.00001 0.00012 0.00118 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00092 -0.00051 0.00081 -0.00053 -0.00182 7 3PX 0.00023 -0.00064 0.00089 0.00078 -0.00062 8 3PY -0.00124 -0.00054 -0.00071 0.00022 0.00116 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00019 0.00012 0.00037 0.00023 -0.00593 11 4YY 0.00038 0.00014 0.00013 0.00004 -0.00596 12 4ZZ -0.00008 -0.00002 -0.00007 -0.00002 -0.00694 13 4XY 0.00009 0.00011 -0.00008 0.00003 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 0.00001 0.00001 0.00001 0.70191 17 2S -0.00008 0.00036 -0.00007 0.00037 0.03340 18 2PX 0.00020 -0.00018 -0.00050 0.00048 0.00064 19 2PY 0.00043 -0.00046 0.00001 -0.00012 -0.00118 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00092 -0.00051 -0.00081 -0.00053 -0.00182 22 3PX 0.00023 0.00064 0.00089 -0.00078 0.00062 23 3PY -0.00124 0.00054 -0.00071 -0.00022 -0.00116 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00019 0.00012 -0.00037 0.00023 -0.00593 26 4YY -0.00038 0.00014 -0.00013 0.00004 -0.00596 27 4ZZ 0.00008 -0.00002 0.00007 -0.00002 -0.00694 28 4XY -0.00009 0.00011 0.00008 0.00003 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 F 1S 0.04487 -0.01242 0.70069 0.70203 0.00003 32 2S 0.00090 0.00001 0.01373 0.01382 0.00052 33 2PX 0.00004 0.00001 0.00056 0.00058 0.00010 34 2PY -0.00002 -0.00002 -0.00006 -0.00006 0.00008 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00075 -0.00101 0.01116 0.01104 -0.00194 37 3PX -0.00014 -0.00020 -0.00028 -0.00025 -0.00143 38 3PY 0.00012 0.00005 0.00008 0.00002 -0.00040 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00052 0.00017 -0.00610 -0.00601 -0.00039 41 4YY -0.00040 0.00026 -0.00572 -0.00569 0.00047 42 4ZZ -0.00038 0.00031 -0.00574 -0.00568 0.00043 43 4XY -0.00001 -0.00004 0.00004 0.00004 -0.00014 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S 0.70069 0.70203 -0.04488 0.01250 0.00003 47 2S 0.01373 0.01381 -0.00086 0.00050 0.00053 48 2PX -0.00026 -0.00027 0.00002 0.00000 -0.00012 49 2PY -0.00050 -0.00051 0.00002 -0.00004 -0.00004 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.01117 0.01107 -0.00068 -0.00062 -0.00194 52 3PX 0.00008 0.00012 -0.00004 0.00007 0.00112 53 3PY 0.00030 0.00022 0.00014 0.00020 0.00098 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00581 -0.00576 0.00029 0.00000 0.00010 56 4YY -0.00603 -0.00595 0.00030 0.00002 -0.00002 57 4ZZ -0.00574 -0.00569 0.00036 0.00011 0.00043 58 4XY -0.00019 -0.00015 -0.00004 -0.00007 -0.00051 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 F 1S -0.04487 -0.01242 -0.70069 0.70203 0.00003 62 2S -0.00090 0.00001 -0.01373 0.01382 0.00052 63 2PX 0.00004 -0.00001 0.00056 -0.00058 -0.00010 64 2PY -0.00002 0.00002 -0.00006 0.00006 -0.00008 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00075 -0.00101 -0.01116 0.01104 -0.00194 67 3PX -0.00014 0.00020 -0.00028 0.00025 0.00143 68 3PY 0.00012 -0.00005 0.00008 -0.00002 0.00040 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00052 0.00017 0.00610 -0.00601 -0.00039 71 4YY 0.00040 0.00026 0.00572 -0.00569 0.00047 72 4ZZ 0.00038 0.00031 0.00574 -0.00568 0.00043 73 4XY 0.00001 -0.00004 -0.00004 0.00004 -0.00014 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 F 1S -0.70069 0.70203 0.04488 0.01250 0.00003 77 2S -0.01373 0.01381 0.00086 0.00050 0.00053 78 2PX -0.00026 0.00027 0.00002 0.00000 0.00012 79 2PY -0.00050 0.00051 0.00002 0.00004 0.00004 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.01117 0.01107 0.00068 -0.00062 -0.00194 82 3PX 0.00008 -0.00012 -0.00004 -0.00007 -0.00112 83 3PY 0.00030 -0.00022 0.00014 -0.00020 -0.00098 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00581 -0.00576 -0.00029 0.00000 0.00010 86 4YY 0.00603 -0.00595 -0.00030 0.00002 -0.00002 87 4ZZ 0.00574 -0.00569 -0.00036 0.00011 0.00043 88 4XY 0.00019 -0.00015 0.00004 -0.00007 -0.00051 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (BU)--O (AG)--O (BU)--O (BU)--O (AG)--O Eigenvalues -- -10.36941 -1.30309 -1.28883 -1.24760 -1.23695 1 1 C 1S 0.70235 -0.07024 -0.05745 -0.00004 -0.00003 2 2S 0.03455 0.12952 0.10395 0.00008 0.00006 3 2PX -0.00045 -0.01965 -0.03678 -0.09891 -0.08979 4 2PY 0.00082 0.03644 0.06819 -0.05345 -0.04858 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01353 0.03080 0.02313 0.00001 0.00002 7 3PX -0.00330 0.00445 0.00106 -0.00205 0.02516 8 3PY 0.00610 -0.00825 -0.00195 -0.00110 0.01361 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00536 0.00693 0.00559 0.01285 0.01772 11 4YY -0.00554 0.00254 -0.00507 -0.01285 -0.01771 12 4ZZ -0.00654 -0.01359 -0.01219 -0.00001 -0.00001 13 4XY 0.00016 0.00391 0.00945 -0.00969 -0.01337 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.70235 -0.07024 0.05745 0.00004 -0.00003 17 2S -0.03455 0.12952 -0.10395 -0.00008 0.00006 18 2PX -0.00045 0.01965 -0.03678 -0.09891 0.08979 19 2PY 0.00082 -0.03644 0.06819 -0.05345 0.04858 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01353 0.03080 -0.02313 -0.00001 0.00002 22 3PX -0.00330 -0.00445 0.00106 -0.00205 -0.02516 23 3PY 0.00610 0.00825 -0.00195 -0.00110 -0.01361 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00536 0.00693 -0.00559 -0.01285 0.01772 26 4YY 0.00554 0.00254 0.00507 0.01285 -0.01771 27 4ZZ 0.00654 -0.01359 0.01219 0.00001 -0.00001 28 4XY -0.00016 0.00391 -0.00945 0.00969 -0.01337 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 F 1S 0.00010 -0.10460 -0.10788 -0.11361 -0.11613 32 2S 0.00094 0.23508 0.24247 0.25591 0.25743 33 2PX 0.00013 0.05870 0.05770 0.04758 0.04586 34 2PY 0.00008 -0.00282 0.00026 -0.00988 -0.00762 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00299 0.21104 0.21963 0.23405 0.25690 37 3PX -0.00161 0.03042 0.03098 0.02039 0.02149 38 3PY -0.00057 0.00038 0.00110 -0.00674 -0.00535 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00026 0.01614 0.01677 0.01141 0.00857 41 4YY 0.00067 0.00399 0.00343 0.00480 0.00241 42 4ZZ 0.00086 0.00344 0.00354 0.00355 0.00265 43 4XY -0.00004 -0.00054 -0.00003 -0.00191 -0.00175 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S 0.00010 -0.10472 -0.10807 0.11343 0.11602 47 2S 0.00094 0.23534 0.24291 -0.25550 -0.25719 48 2PX -0.00014 -0.02978 -0.03182 0.01771 0.01868 49 2PY -0.00006 -0.05073 -0.04824 0.04516 0.04251 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00299 0.21129 0.22000 -0.23366 -0.25668 52 3PX 0.00136 -0.01697 -0.01788 0.00548 0.00726 53 3PY 0.00104 -0.02528 -0.02537 0.02071 0.02089 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00036 0.00720 0.00741 -0.00525 -0.00285 56 4YY 0.00005 0.01294 0.01283 -0.01093 -0.00810 57 4ZZ 0.00086 0.00344 0.00355 -0.00355 -0.00265 58 4XY -0.00051 0.00621 0.00704 -0.00271 -0.00255 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 F 1S -0.00010 -0.10460 0.10788 0.11361 -0.11613 62 2S -0.00094 0.23508 -0.24247 -0.25591 0.25743 63 2PX 0.00013 -0.05870 0.05770 0.04758 -0.04586 64 2PY 0.00008 0.00282 0.00026 -0.00988 0.00762 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00299 0.21104 -0.21963 -0.23405 0.25690 67 3PX -0.00161 -0.03042 0.03098 0.02039 -0.02149 68 3PY -0.00057 -0.00038 0.00110 -0.00674 0.00535 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00026 0.01614 -0.01677 -0.01141 0.00857 71 4YY -0.00067 0.00399 -0.00343 -0.00480 0.00241 72 4ZZ -0.00086 0.00344 -0.00354 -0.00355 0.00265 73 4XY 0.00004 -0.00054 0.00003 0.00191 -0.00175 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 F 1S -0.00010 -0.10472 0.10807 -0.11343 0.11602 77 2S -0.00094 0.23534 -0.24291 0.25550 -0.25719 78 2PX -0.00014 0.02978 -0.03182 0.01771 -0.01868 79 2PY -0.00006 0.05073 -0.04824 0.04516 -0.04251 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00299 0.21129 -0.22000 0.23366 -0.25668 82 3PX 0.00136 0.01697 -0.01788 0.00548 -0.00726 83 3PY 0.00104 0.02528 -0.02537 0.02071 -0.02089 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00036 0.00720 -0.00741 0.00525 -0.00285 86 4YY -0.00005 0.01294 -0.01283 0.01093 -0.00810 87 4ZZ -0.00086 0.00344 -0.00355 0.00355 -0.00265 88 4XY 0.00051 0.00621 -0.00704 0.00271 -0.00255 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (AG)--O (BU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -0.80472 -0.65780 -0.61285 -0.60638 -0.56265 1 1 C 1S -0.13977 -0.08955 -0.01072 -0.00003 -0.00001 2 2S 0.30161 0.19678 0.03918 0.00006 0.00003 3 2PX 0.09958 -0.06786 -0.13578 -0.22660 -0.20079 4 2PY -0.18407 0.12562 0.25117 -0.12252 -0.10855 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.14962 0.18850 0.00932 0.00004 0.00004 7 3PX 0.02092 0.01877 -0.02584 -0.04306 0.03320 8 3PY -0.03870 -0.03468 0.04763 -0.02328 0.01801 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01154 -0.00072 0.00721 0.00548 0.02100 11 4YY -0.00112 -0.00629 0.00532 -0.00548 -0.02100 12 4ZZ -0.01284 -0.01263 -0.00334 0.00000 0.00000 13 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1.18815 65 2PZ 1.19278 66 3S 0.95522 67 3PX 0.53929 68 3PY 0.70613 69 3PZ 0.71463 70 4XX 0.03388 71 4YY 0.00878 72 4ZZ 0.00775 73 4XY 0.00427 74 4XZ 0.00556 75 4YZ 0.00019 76 6 F 1S 1.99317 77 2S 0.95358 78 2PX 1.13555 79 2PY 0.98197 80 2PZ 1.19278 81 3S 0.95516 82 3PX 0.67026 83 3PY 0.57510 84 3PZ 0.71460 85 4XX 0.01371 86 4YY 0.02734 87 4ZZ 0.00776 88 4XY 0.00590 89 4XZ 0.00113 90 4YZ 0.00462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653102 0.371157 0.307063 0.307155 -0.051907 -0.051912 2 C 0.371157 4.653102 -0.051907 -0.051912 0.307063 0.307155 3 F 0.307063 -0.051907 9.011672 -0.034522 0.000247 0.000165 4 F 0.307155 -0.051912 -0.034522 9.011493 0.000165 0.000247 5 F -0.051907 0.307063 0.000247 0.000165 9.011672 -0.034522 6 F -0.051912 0.307155 0.000165 0.000247 -0.034522 9.011493 Mulliken charges: 1 1 C 0.465342 2 C 0.465342 3 F -0.232717 4 F -0.232625 5 F -0.232717 6 F -0.232625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.465342 2 C 0.465342 3 F -0.232717 4 F -0.232625 5 F -0.232717 6 F -0.232625 APT charges: 1 1 C 0.876712 2 C 0.876712 3 F -0.438369 4 F -0.438343 5 F -0.438369 6 F -0.438343 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.876712 2 C 0.876712 3 F -0.438369 4 F -0.438343 5 F -0.438369 6 F -0.438343 Electronic spatial extent (au): = 491.4194 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= -31.0075 YY= -31.0701 ZZ= -28.5288 XY= 0.0504 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8054 YY= -0.8680 ZZ= 1.6733 XY= 0.0504 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0745 YYYY= -240.9815 ZZZZ= -19.6202 XXXY= 24.4631 XXXZ= 0.0000 YYYX= 21.3672 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.4392 XXZZ= -32.6835 YYZZ= -41.8903 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.0426 N-N= 2.434605431375D+02 E-N=-1.615388196700D+03 KE= 4.722027662995D+02 Symmetry AG KE= 2.243886322102D+02 Symmetry BG KE= 1.217846256070D+01 Symmetry AU KE= 1.600979770290D+01 Symmetry BU KE= 2.196258738257D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -24.752577 37.081557 2 (AG)--O -24.752576 37.082314 3 (BU)--O -24.752533 37.081767 4 (AG)--O -24.752533 37.082421 5 (AG)--O -10.370314 15.879877 6 (BU)--O -10.369414 15.895749 7 (AG)--O -1.303091 3.395089 8 (BU)--O -1.288826 3.546417 9 (BU)--O -1.247596 3.773069 10 (AG)--O -1.236951 3.909634 11 (AG)--O -0.804722 2.364836 12 (BU)--O -0.657804 3.087870 13 (AG)--O -0.612852 2.645501 14 (BU)--O -0.606384 2.859590 15 (AG)--O -0.562652 3.131439 16 (AU)--O -0.551409 2.227574 17 (BG)--O -0.507284 2.812937 18 (BU)--O -0.480121 3.150278 19 (BG)--O -0.456877 3.276295 20 (AU)--O -0.452003 3.321063 21 (BU)--O -0.448486 3.336642 22 (AG)--O -0.443228 3.184933 23 (AG)--O -0.429348 3.518273 24 (AU)--O -0.254216 2.456262 25 (BG)--V 0.030001 2.460189 26 (BU)--V 0.069956 2.959279 27 (BU)--V 0.125182 3.725950 28 (AG)--V 0.143875 3.097172 29 (BU)--V 0.396012 2.083099 30 (AG)--V 0.408351 3.730351 31 (AG)--V 0.476691 2.480130 32 (AU)--V 0.479947 1.891094 33 (BU)--V 0.499576 2.229201 34 (BU)--V 0.532226 3.094660 35 (AG)--V 0.580600 2.218459 36 (BG)--V 0.595546 2.077853 37 (AG)--V 0.610885 2.167990 38 (BU)--V 0.943868 2.613810 39 (AG)--V 1.044116 3.180304 40 (BU)--V 1.049808 3.353942 41 (BU)--V 1.084653 3.339238 42 (BG)--V 1.109285 4.417969 43 (AU)--V 1.163318 3.787108 44 (AU)--V 1.173425 4.642992 45 (AG)--V 1.218208 3.696914 46 (AG)--V 1.278842 3.600626 47 (BU)--V 1.302519 4.082866 48 (AG)--V 1.320490 4.378121 49 (AU)--V 1.351819 3.200850 50 (BG)--V 1.366405 2.690329 51 (BG)--V 1.368048 4.258097 52 (BU)--V 1.425837 4.062447 53 (AU)--V 1.455222 2.602470 54 (AG)--V 1.475447 3.460028 55 (AG)--V 1.620602 3.399584 56 (BU)--V 1.694482 3.744635 57 (BG)--V 1.712618 2.822189 58 (AG)--V 1.734548 2.926456 59 (BU)--V 1.763985 3.886861 60 (AU)--V 1.806882 2.860272 61 (BG)--V 1.813787 2.847541 62 (AU)--V 1.814578 2.842525 63 (BU)--V 1.883269 3.368628 64 (AG)--V 1.921302 3.314042 65 (BU)--V 1.923514 3.645381 66 (BG)--V 1.924827 3.347038 67 (BU)--V 1.927666 3.233312 68 (AG)--V 1.937866 3.624713 69 (BU)--V 1.957056 3.487689 70 (AG)--V 2.050874 3.392862 71 (BU)--V 2.180884 4.054614 72 (AU)--V 2.255919 3.621555 73 (AG)--V 2.271828 3.797751 74 (BU)--V 2.354894 4.474579 75 (BG)--V 2.373311 3.619130 76 (AU)--V 2.660569 3.961876 77 (BG)--V 2.662091 4.009122 78 (AG)--V 2.705684 4.550560 79 (AG)--V 2.730808 6.312885 80 (AG)--V 2.960768 5.224445 81 (BU)--V 2.967023 6.056629 82 (BU)--V 3.052507 6.188696 83 (BU)--V 3.245592 5.074730 84 (AG)--V 3.292203 5.237261 85 (AG)--V 3.942161 11.174102 86 (AG)--V 4.234682 10.651793 87 (BU)--V 4.284181 11.144012 88 (BU)--V 4.591024 12.535054 89 (BU)--V 5.131005 11.828924 90 (AG)--V 6.114597 16.422285 Total kinetic energy from orbitals= 4.722027662995D+02 Exact polarizability: 24.476 -3.936 29.622 0.000 0.000 13.231 Approx polarizability: 37.668 -7.930 48.040 0.000 0.000 18.195 ******************************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: TFE optimisation Storage needed: 24744 in NPA, 32721 in NBO ( 268435228 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99862 -10.28003 2 C 1 S Val( 2S) 0.80997 -0.25033 3 C 1 S Ryd( 3S) 0.00206 1.32374 4 C 1 S Ryd( 4S) 0.00083 3.27996 5 C 1 px Val( 2p) 0.61326 -0.06857 6 C 1 px Ryd( 3p) 0.01096 0.72814 7 C 1 py Val( 2p) 0.77712 -0.09236 8 C 1 py Ryd( 3p) 0.00926 0.71332 9 C 1 pz Val( 2p) 1.13238 -0.18982 10 C 1 pz Ryd( 3p) 0.00198 0.53741 11 C 1 dxy Ryd( 3d) 0.00319 2.45743 12 C 1 dxz Ryd( 3d) 0.00261 1.94335 13 C 1 dyz Ryd( 3d) 0.00300 1.95148 14 C 1 dx2y2 Ryd( 3d) 0.00329 2.47855 15 C 1 dz2 Ryd( 3d) 0.00078 2.48081 16 C 2 S Cor( 1S) 1.99862 -10.28003 17 C 2 S Val( 2S) 0.80997 -0.25033 18 C 2 S Ryd( 3S) 0.00206 1.32374 19 C 2 S Ryd( 4S) 0.00083 3.27996 20 C 2 px Val( 2p) 0.61326 -0.06857 21 C 2 px Ryd( 3p) 0.01096 0.72814 22 C 2 py Val( 2p) 0.77712 -0.09236 23 C 2 py Ryd( 3p) 0.00926 0.71332 24 C 2 pz Val( 2p) 1.13238 -0.18982 25 C 2 pz Ryd( 3p) 0.00198 0.53741 26 C 2 dxy Ryd( 3d) 0.00319 2.45743 27 C 2 dxz Ryd( 3d) 0.00261 1.94335 28 C 2 dyz Ryd( 3d) 0.00300 1.95148 29 C 2 dx2y2 Ryd( 3d) 0.00329 2.47855 30 C 2 dz2 Ryd( 3d) 0.00078 2.48081 31 F 3 S Cor( 1S) 1.99994 -24.50425 32 F 3 S Val( 2S) 1.84021 -1.29858 33 F 3 S Ryd( 3S) 0.00050 2.25360 34 F 3 S Ryd( 4S) 0.00005 3.74722 35 F 3 px Val( 2p) 1.60871 -0.46084 36 F 3 px Ryd( 3p) 0.00019 1.63569 37 F 3 py Val( 2p) 1.93241 -0.44287 38 F 3 py Ryd( 3p) 0.00049 1.43247 39 F 3 pz Val( 2p) 1.92720 -0.44248 40 F 3 pz Ryd( 3p) 0.00101 1.24317 41 F 3 dxy Ryd( 3d) 0.00148 2.16837 42 F 3 dxz Ryd( 3d) 0.00175 1.99734 43 F 3 dyz Ryd( 3d) 0.00006 1.80473 44 F 3 dx2y2 Ryd( 3d) 0.00108 2.64268 45 F 3 dz2 Ryd( 3d) 0.00030 2.08838 46 F 4 S Cor( 1S) 1.99994 -24.50426 47 F 4 S Val( 2S) 1.84017 -1.29862 48 F 4 S Ryd( 3S) 0.00050 2.25395 49 F 4 S Ryd( 4S) 0.00005 3.74731 50 F 4 px Val( 2p) 1.86448 -0.44706 51 F 4 px Ryd( 3p) 0.00045 1.46406 52 F 4 py Val( 2p) 1.67664 -0.45673 53 F 4 py Ryd( 3p) 0.00023 1.60427 54 F 4 pz Val( 2p) 1.92718 -0.44252 55 F 4 pz Ryd( 3p) 0.00101 1.24317 56 F 4 dxy Ryd( 3d) 0.00120 2.49955 57 F 4 dxz Ryd( 3d) 0.00040 1.85173 58 F 4 dyz Ryd( 3d) 0.00141 1.95033 59 F 4 dx2y2 Ryd( 3d) 0.00136 2.31170 60 F 4 dz2 Ryd( 3d) 0.00030 2.08838 61 F 5 S Cor( 1S) 1.99994 -24.50425 62 F 5 S Val( 2S) 1.84021 -1.29858 63 F 5 S Ryd( 3S) 0.00050 2.25360 64 F 5 S Ryd( 4S) 0.00005 3.74722 65 F 5 px Val( 2p) 1.60871 -0.46084 66 F 5 px Ryd( 3p) 0.00019 1.63569 67 F 5 py Val( 2p) 1.93241 -0.44287 68 F 5 py Ryd( 3p) 0.00049 1.43247 69 F 5 pz Val( 2p) 1.92720 -0.44248 70 F 5 pz Ryd( 3p) 0.00101 1.24317 71 F 5 dxy Ryd( 3d) 0.00148 2.16837 72 F 5 dxz Ryd( 3d) 0.00175 1.99734 73 F 5 dyz Ryd( 3d) 0.00006 1.80473 74 F 5 dx2y2 Ryd( 3d) 0.00108 2.64268 75 F 5 dz2 Ryd( 3d) 0.00030 2.08838 76 F 6 S Cor( 1S) 1.99994 -24.50426 77 F 6 S Val( 2S) 1.84017 -1.29862 78 F 6 S Ryd( 3S) 0.00050 2.25395 79 F 6 S Ryd( 4S) 0.00005 3.74731 80 F 6 px Val( 2p) 1.86448 -0.44706 81 F 6 px Ryd( 3p) 0.00045 1.46406 82 F 6 py Val( 2p) 1.67664 -0.45673 83 F 6 py Ryd( 3p) 0.00023 1.60427 84 F 6 pz Val( 2p) 1.92718 -0.44252 85 F 6 pz Ryd( 3p) 0.00101 1.24317 86 F 6 dxy Ryd( 3d) 0.00120 2.49955 87 F 6 dxz Ryd( 3d) 0.00040 1.85173 88 F 6 dyz Ryd( 3d) 0.00141 1.95033 89 F 6 dx2y2 Ryd( 3d) 0.00136 2.31170 90 F 6 dz2 Ryd( 3d) 0.00030 2.08838 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.63072 1.99862 3.33271 0.03795 5.36928 C 2 0.63072 1.99862 3.33271 0.03795 5.36928 F 3 -0.31539 1.99994 7.30852 0.00693 9.31539 F 4 -0.31533 1.99994 7.30846 0.00693 9.31533 F 5 -0.31539 1.99994 7.30852 0.00693 9.31539 F 6 -0.31533 1.99994 7.30846 0.00693 9.31533 ======================================================================= * Total * 0.00000 11.99698 35.89940 0.10362 48.00000 Natural Population -------------------------------------------------------- Core 11.99698 ( 99.9748% of 12) Valence 35.89940 ( 99.7206% of 36) Natural Minimal Basis 47.89638 ( 99.7841% of 48) Natural Rydberg Basis 0.10362 ( 0.2159% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.81)2p( 2.52)3p( 0.02)3d( 0.01) C 2 [core]2S( 0.81)2p( 2.52)3p( 0.02)3d( 0.01) F 3 [core]2S( 1.84)2p( 5.47) F 4 [core]2S( 1.84)2p( 5.47) F 5 [core]2S( 1.84)2p( 5.47) F 6 [core]2S( 1.84)2p( 5.47) 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 47.39315 0.60685 6 6 0 12 0 1 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 11.99702 ( 99.975% of 12) Valence Lewis 35.39614 ( 98.323% of 36) ================== ============================ Total Lewis 47.39315 ( 98.736% of 48) ----------------------------------------------------- Valence non-Lewis 0.53465 ( 1.114% of 48) Rydberg non-Lewis 0.07219 ( 0.150% of 48) ================== ============================ Total non-Lewis 0.60685 ( 1.264% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99817) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 45.63%)p 1.19( 54.33%)d 0.00( 0.04%) 0.0000 0.6752 0.0175 0.0058 0.3507 0.0028 -0.6483 -0.0051 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0115 -0.0023 ( 50.00%) 0.7071* C 2 s( 45.63%)p 1.19( 54.33%)d 0.00( 0.04%) 0.0000 0.6752 0.0175 0.0058 -0.3507 -0.0028 0.6483 0.0051 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0115 -0.0023 2. (1.99626) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0269 0.0000 0.0174 -0.0321 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0269 0.0000 -0.0174 0.0321 0.0000 0.0000 3. (1.99414) BD ( 1) C 1 - F 3 ( 27.69%) 0.5262* C 1 s( 27.13%)p 2.67( 72.52%)d 0.01( 0.34%) -0.0004 0.5205 -0.0182 -0.0100 -0.8453 -0.0597 0.0834 0.0110 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0523 -0.0245 ( 72.31%) 0.8503* F 3 s( 28.16%)p 2.55( 71.76%)d 0.00( 0.08%) 0.0000 0.5306 -0.0072 0.0016 0.8433 -0.0065 -0.0802 -0.0013 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0249 -0.0138 4. (1.99414) BD ( 1) C 1 - F 4 ( 27.69%) 0.5262* C 1 s( 27.14%)p 2.67( 72.52%)d 0.01( 0.34%) -0.0004 0.5205 -0.0183 -0.0100 0.3927 0.0235 0.7532 0.0560 0.0000 0.0000 0.0438 0.0000 0.0000 -0.0302 -0.0245 ( 72.31%) 0.8503* F 4 s( 28.16%)p 2.55( 71.75%)d 0.00( 0.08%) 0.0000 0.5306 -0.0072 0.0016 -0.3941 0.0047 -0.7498 0.0047 0.0000 0.0000 0.0209 0.0000 0.0000 -0.0142 -0.0138 5. (1.99414) BD ( 1) C 2 - F 5 ( 27.69%) 0.5262* C 2 s( 27.13%)p 2.67( 72.52%)d 0.01( 0.34%) 0.0004 -0.5205 0.0182 0.0100 -0.8453 -0.0597 0.0834 0.0110 0.0000 0.0000 0.0101 0.0000 0.0000 -0.0523 0.0245 ( 72.31%) 0.8503* F 5 s( 28.16%)p 2.55( 71.76%)d 0.00( 0.08%) 0.0000 -0.5306 0.0072 -0.0016 0.8433 -0.0065 -0.0802 -0.0013 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0249 0.0138 6. (1.99414) BD ( 1) C 2 - F 6 ( 27.69%) 0.5262* C 2 s( 27.14%)p 2.67( 72.52%)d 0.01( 0.34%) 0.0004 -0.5205 0.0183 0.0100 0.3927 0.0235 0.7532 0.0560 0.0000 0.0000 -0.0438 0.0000 0.0000 0.0302 0.0245 ( 72.31%) 0.8503* F 6 s( 28.16%)p 2.55( 71.75%)d 0.00( 0.08%) 0.0000 -0.5306 0.0072 -0.0016 -0.3941 0.0047 -0.7498 0.0047 0.0000 0.0000 -0.0209 0.0000 0.0000 0.0142 0.0138 7. (1.99864) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99864) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99994) CR ( 1) F 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99994) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99994) CR ( 1) F 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99994) CR ( 1) F 6 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99050) LP ( 1) F 3 s( 71.84%)p 0.39( 28.16%)d 0.00( 0.00%) -0.0002 0.8476 0.0025 -0.0008 -0.5283 0.0036 0.0505 0.0001 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0043 0.0018 14. (1.93692) LP ( 2) F 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0002 0.0008 0.0010 -0.0948 -0.0003 -0.9951 -0.0010 0.0000 0.0000 -0.0268 0.0000 0.0000 -0.0057 0.0002 15. (1.92889) LP ( 3) 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 0.9996 0.0047 0.0000 0.0291 -0.0022 0.0000 0.0000 16. (1.99049) LP ( 1) F 4 s( 71.83%)p 0.39( 28.17%)d 0.00( 0.00%) -0.0002 0.8475 0.0025 -0.0008 0.2467 -0.0021 0.4699 -0.0030 0.0000 0.0000 -0.0036 0.0000 0.0000 0.0025 0.0018 17. (1.93689) LP ( 2) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0002 0.0008 0.0010 0.8849 0.0010 -0.4650 -0.0003 0.0000 0.0000 -0.0159 0.0000 0.0000 -0.0223 0.0002 18. (1.92887) 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 0.0000 0.0000 0.9996 0.0047 0.0000 -0.0141 -0.0256 0.0000 0.0000 19. (1.99050) LP ( 1) F 5 s( 71.84%)p 0.39( 28.16%)d 0.00( 0.00%) -0.0002 0.8476 0.0025 -0.0008 0.5283 -0.0036 -0.0505 -0.0001 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0043 0.0018 20. (1.93692) LP ( 2) F 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0002 0.0008 0.0010 0.0948 0.0003 0.9951 0.0010 0.0000 0.0000 -0.0268 0.0000 0.0000 -0.0057 0.0002 21. (1.92889) LP ( 3) 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 0.9996 0.0047 0.0000 -0.0291 0.0022 0.0000 0.0000 22. (1.99049) LP ( 1) F 6 s( 71.83%)p 0.39( 28.17%)d 0.00( 0.00%) -0.0002 0.8475 0.0025 -0.0008 -0.2467 0.0021 -0.4699 0.0030 0.0000 0.0000 -0.0036 0.0000 0.0000 0.0025 0.0018 23. (1.93689) LP ( 2) F 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0002 0.0008 0.0010 -0.8849 -0.0010 0.4650 0.0003 0.0000 0.0000 -0.0159 0.0000 0.0000 -0.0223 0.0002 24. (1.92887) 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 0.0000 0.0000 0.9996 0.0047 0.0000 0.0141 0.0256 0.0000 0.0000 25. (0.01128) RY*( 1) C 1 s( 0.00%)p 1.00( 94.64%)d 0.06( 5.36%) 0.0000 0.0001 0.0004 -0.0001 0.0715 -0.8521 0.0388 -0.4623 0.0000 0.0000 -0.1270 0.0000 0.0000 0.1936 0.0001 26. (0.01015) RY*( 2) C 1 s( 7.60%)p 9.94( 75.59%)d 2.21( 16.81%) 0.0000 0.0379 0.2671 -0.0569 -0.0279 0.4139 0.0515 -0.7623 0.0000 0.0000 -0.3350 0.0000 0.0000 -0.2193 0.0879 27. (0.00297) RY*( 3) C 1 s( 0.00%)p 1.00( 13.64%)d 6.33( 86.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 -0.3686 0.0000 -0.4417 0.8176 0.0000 0.0000 28. (0.00245) RY*( 4) C 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 0.0004 0.0000 0.8797 0.4755 0.0000 0.0000 29. (0.00191) RY*( 5) C 1 s( 32.24%)p 0.13( 4.28%)d 1.97( 63.48%) 0.0000 -0.0001 0.4940 -0.2799 0.0051 0.0986 -0.0094 -0.1815 0.0000 0.0000 0.6559 0.0000 0.0000 0.4294 -0.1422 30. (0.00150) RY*( 6) C 1 s( 0.00%)p 1.00( 5.85%)d16.10( 94.15%) 0.0000 0.0000 0.0004 -0.0002 -0.0458 -0.2076 -0.0248 -0.1125 0.0000 0.0000 0.5313 0.0000 0.0000 -0.8120 -0.0001 31. (0.00054) RY*( 7) C 1 s( 91.04%)p 0.02( 1.47%)d 0.08( 7.50%) 0.0000 0.0131 0.1323 0.9448 -0.0077 0.0571 0.0142 -0.1056 0.0000 0.0000 0.2049 0.0000 0.0000 0.1339 0.1227 32. (0.00028) RY*( 8) C 1 s( 66.54%)p 0.27( 18.21%)d 0.23( 15.24%) 0.0000 -0.0071 0.8145 0.0441 -0.0100 -0.2028 0.0184 0.3749 0.0000 0.0000 -0.3262 0.0000 0.0000 -0.2131 -0.0258 33. (0.00029) RY*( 9) C 1 s( 0.00%)p 1.00( 86.49%)d 0.16( 13.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0385 0.9292 0.0000 -0.1751 0.3232 0.0000 0.0000 34. (0.00002) RY*(10) C 1 s( 2.68%)p 0.22( 0.60%)d36.13( 96.72%) 35. (0.01128) RY*( 1) C 2 s( 0.00%)p 1.00( 94.64%)d 0.06( 5.36%) 0.0000 0.0001 0.0004 -0.0001 -0.0715 0.8521 -0.0388 0.4623 0.0000 0.0000 -0.1270 0.0000 0.0000 0.1936 0.0001 36. (0.01015) RY*( 2) C 2 s( 7.60%)p 9.94( 75.59%)d 2.21( 16.81%) 0.0000 0.0379 0.2671 -0.0569 0.0279 -0.4139 -0.0515 0.7623 0.0000 0.0000 -0.3350 0.0000 0.0000 -0.2193 0.0879 37. (0.00297) RY*( 3) C 2 s( 0.00%)p 1.00( 13.64%)d 6.33( 86.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0240 0.3686 0.0000 -0.4417 0.8176 0.0000 0.0000 38. (0.00245) RY*( 4) C 2 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 -0.0004 0.0000 0.8797 0.4755 0.0000 0.0000 39. (0.00191) RY*( 5) C 2 s( 32.24%)p 0.13( 4.28%)d 1.97( 63.48%) 0.0000 -0.0001 0.4940 -0.2799 -0.0051 -0.0986 0.0094 0.1815 0.0000 0.0000 0.6559 0.0000 0.0000 0.4294 -0.1422 40. (0.00150) RY*( 6) C 2 s( 0.00%)p 1.00( 5.85%)d16.10( 94.15%) 0.0000 0.0000 0.0004 -0.0002 0.0458 0.2076 0.0248 0.1125 0.0000 0.0000 0.5313 0.0000 0.0000 -0.8120 -0.0001 41. (0.00054) RY*( 7) C 2 s( 91.04%)p 0.02( 1.47%)d 0.08( 7.50%) 0.0000 0.0131 0.1323 0.9448 0.0077 -0.0571 -0.0142 0.1056 0.0000 0.0000 0.2049 0.0000 0.0000 0.1339 0.1227 42. (0.00028) RY*( 8) C 2 s( 66.54%)p 0.27( 18.21%)d 0.23( 15.24%) 0.0000 -0.0071 0.8145 0.0441 0.0100 0.2028 -0.0184 -0.3749 0.0000 0.0000 -0.3262 0.0000 0.0000 -0.2131 -0.0258 43. (0.00029) RY*( 9) C 2 s( 0.00%)p 1.00( 86.49%)d 0.16( 13.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0385 0.9292 0.0000 0.1751 -0.3232 0.0000 0.0000 44. (0.00002) RY*(10) C 2 s( 2.68%)p 0.22( 0.60%)d36.13( 96.72%) 45. (0.00109) RY*( 1) F 3 s( 0.00%)p 1.00( 89.18%)d 0.12( 10.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.9443 0.0000 -0.3078 0.1161 0.0000 0.0000 46. (0.00063) RY*( 2) F 3 s( 57.05%)p 0.65( 37.27%)d 0.10( 5.68%) 0.0000 -0.0009 0.7466 0.1145 0.0020 0.2316 0.0028 -0.5648 0.0000 0.0000 -0.1095 0.0000 0.0000 0.2069 0.0446 47. (0.00048) RY*( 3) F 3 s( 22.84%)p 3.11( 70.99%)d 0.27( 6.17%) 0.0000 -0.0007 0.4313 -0.2061 0.0024 0.3500 0.0031 0.7664 0.0000 0.0000 -0.1839 0.0000 0.0000 0.1655 -0.0212 48. (0.00005) RY*( 4) F 3 s( 26.91%)p 1.24( 33.46%)d 1.47( 39.64%) 49. (0.00005) RY*( 5) F 3 s( 0.00%)p 1.00( 7.10%)d13.08( 92.90%) 50. (0.00003) RY*( 6) F 3 s( 5.39%)p 1.82( 9.80%)d15.73( 84.81%) 51. (0.00001) RY*( 7) F 3 s( 6.56%)p 0.20( 1.30%)d14.04( 92.13%) 52. (0.00001) RY*( 8) F 3 s( 73.71%)p 0.31( 22.67%)d 0.05( 3.62%) 53. (0.00002) RY*( 9) F 3 s( 7.54%)p 3.27( 24.66%)d 9.00( 67.80%) 54. (0.00000) RY*(10) F 3 s( 0.00%)p 1.00( 3.80%)d25.29( 96.20%) 55. (0.00109) RY*( 1) F 4 s( 0.00%)p 1.00( 89.18%)d 0.12( 10.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.9444 0.0000 0.0712 0.3211 0.0000 0.0000 56. (0.00063) RY*( 2) F 4 s( 57.02%)p 0.65( 37.30%)d 0.10( 5.68%) 0.0000 -0.0009 0.7463 0.1147 -0.0034 0.3466 -0.0001 -0.5029 0.0000 0.0000 0.1455 0.0000 0.0000 -0.1833 0.0447 57. (0.00048) RY*( 3) F 4 s( 22.88%)p 3.10( 70.96%)d 0.27( 6.17%) 0.0000 -0.0007 0.4317 -0.2060 -0.0039 -0.8329 -0.0004 0.1259 0.0000 0.0000 0.0778 0.0000 0.0000 -0.2349 -0.0212 58. (0.00005) RY*( 4) F 4 s( 26.95%)p 1.24( 33.51%)d 1.47( 39.54%) 59. (0.00005) RY*( 5) F 4 s( 0.00%)p 1.00( 7.10%)d13.09( 92.90%) 60. (0.00003) RY*( 6) F 4 s( 5.38%)p 1.81( 9.76%)d15.77( 84.86%) 61. (0.00001) RY*( 7) F 4 s( 6.51%)p 0.21( 1.37%)d14.16( 92.13%) 62. (0.00001) RY*( 8) F 4 s( 74.26%)p 0.27( 20.34%)d 0.07( 5.40%) 63. (0.00002) RY*( 9) F 4 s( 7.02%)p 3.83( 26.91%)d 9.41( 66.07%) 64. (0.00000) RY*(10) F 4 s( 0.00%)p 1.00( 3.80%)d25.28( 96.20%) 65. (0.00109) RY*( 1) F 5 s( 0.00%)p 1.00( 89.18%)d 0.12( 10.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.9443 0.0000 0.3078 -0.1161 0.0000 0.0000 66. (0.00063) RY*( 2) F 5 s( 57.05%)p 0.65( 37.27%)d 0.10( 5.68%) 0.0000 -0.0009 0.7466 0.1145 -0.0020 -0.2316 -0.0028 0.5648 0.0000 0.0000 -0.1095 0.0000 0.0000 0.2069 0.0446 67. (0.00048) RY*( 3) F 5 s( 22.84%)p 3.11( 70.99%)d 0.27( 6.17%) 0.0000 -0.0007 0.4313 -0.2061 -0.0024 -0.3500 -0.0031 -0.7664 0.0000 0.0000 -0.1839 0.0000 0.0000 0.1655 -0.0212 68. (0.00005) RY*( 4) F 5 s( 26.91%)p 1.24( 33.46%)d 1.47( 39.64%) 69. (0.00005) RY*( 5) F 5 s( 0.00%)p 1.00( 7.10%)d13.08( 92.90%) 70. (0.00003) RY*( 6) F 5 s( 5.39%)p 1.82( 9.80%)d15.73( 84.81%) 71. (0.00001) RY*( 7) F 5 s( 6.56%)p 0.20( 1.30%)d14.04( 92.13%) 72. (0.00001) RY*( 8) F 5 s( 73.71%)p 0.31( 22.67%)d 0.05( 3.62%) 73. (0.00002) RY*( 9) F 5 s( 7.54%)p 3.27( 24.66%)d 9.00( 67.80%) 74. (0.00000) RY*(10) F 5 s( 0.00%)p 1.00( 3.80%)d25.29( 96.20%) 75. (0.00109) RY*( 1) F 6 s( 0.00%)p 1.00( 89.18%)d 0.12( 10.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.9444 0.0000 -0.0712 -0.3211 0.0000 0.0000 76. (0.00063) RY*( 2) F 6 s( 57.02%)p 0.65( 37.30%)d 0.10( 5.68%) 0.0000 -0.0009 0.7463 0.1147 0.0034 -0.3466 0.0001 0.5029 0.0000 0.0000 0.1455 0.0000 0.0000 -0.1833 0.0447 77. (0.00048) RY*( 3) F 6 s( 22.88%)p 3.10( 70.96%)d 0.27( 6.17%) 0.0000 -0.0007 0.4317 -0.2060 0.0039 0.8329 0.0004 -0.1259 0.0000 0.0000 0.0778 0.0000 0.0000 -0.2349 -0.0212 78. (0.00005) RY*( 4) F 6 s( 26.95%)p 1.24( 33.51%)d 1.47( 39.54%) 79. (0.00005) RY*( 5) F 6 s( 0.00%)p 1.00( 7.10%)d13.09( 92.90%) 80. (0.00003) RY*( 6) F 6 s( 5.38%)p 1.81( 9.76%)d15.77( 84.86%) 81. (0.00001) RY*( 7) F 6 s( 6.51%)p 0.21( 1.37%)d14.16( 92.13%) 82. (0.00001) RY*( 8) F 6 s( 74.26%)p 0.27( 20.34%)d 0.07( 5.40%) 83. (0.00002) RY*( 9) F 6 s( 7.02%)p 3.83( 26.91%)d 9.41( 66.07%) 84. (0.00000) RY*(10) F 6 s( 0.00%)p 1.00( 3.80%)d25.28( 96.20%) 85. (0.04754) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 45.63%)p 1.19( 54.33%)d 0.00( 0.04%) 0.0000 0.6752 0.0175 0.0058 0.3507 0.0028 -0.6483 -0.0051 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0115 -0.0023 ( 50.00%) -0.7071* C 2 s( 45.63%)p 1.19( 54.33%)d 0.00( 0.04%) 0.0000 0.6752 0.0175 0.0058 -0.3507 -0.0028 0.6483 0.0051 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0115 -0.0023 86. (0.27226) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0269 0.0000 0.0174 -0.0321 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0269 0.0000 -0.0174 0.0321 0.0000 0.0000 87. (0.05373) BD*( 1) C 1 - F 3 ( 72.31%) 0.8503* C 1 s( 27.13%)p 2.67( 72.52%)d 0.01( 0.34%) -0.0004 0.5205 -0.0182 -0.0100 -0.8453 -0.0597 0.0834 0.0110 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0523 -0.0245 ( 27.69%) -0.5262* F 3 s( 28.16%)p 2.55( 71.76%)d 0.00( 0.08%) 0.0000 0.5306 -0.0072 0.0016 0.8433 -0.0065 -0.0802 -0.0013 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0249 -0.0138 88. (0.05370) BD*( 1) C 1 - F 4 ( 72.31%) 0.8503* C 1 s( 27.14%)p 2.67( 72.52%)d 0.01( 0.34%) -0.0004 0.5205 -0.0183 -0.0100 0.3927 0.0235 0.7532 0.0560 0.0000 0.0000 0.0438 0.0000 0.0000 -0.0302 -0.0245 ( 27.69%) -0.5262* F 4 s( 28.16%)p 2.55( 71.75%)d 0.00( 0.08%) 0.0000 0.5306 -0.0072 0.0016 -0.3941 0.0047 -0.7498 0.0047 0.0000 0.0000 0.0209 0.0000 0.0000 -0.0142 -0.0138 89. (0.05373) BD*( 1) C 2 - F 5 ( 72.31%) 0.8503* C 2 s( 27.13%)p 2.67( 72.52%)d 0.01( 0.34%) 0.0004 -0.5205 0.0182 0.0100 -0.8453 -0.0597 0.0834 0.0110 0.0000 0.0000 0.0101 0.0000 0.0000 -0.0523 0.0245 ( 27.69%) -0.5262* F 5 s( 28.16%)p 2.55( 71.76%)d 0.00( 0.08%) 0.0000 -0.5306 0.0072 -0.0016 0.8433 -0.0065 -0.0802 -0.0013 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0249 0.0138 90. (0.05370) BD*( 1) C 2 - F 6 ( 72.31%) 0.8503* C 2 s( 27.14%)p 2.67( 72.52%)d 0.01( 0.34%) 0.0004 -0.5205 0.0183 0.0100 0.3927 0.0235 0.7532 0.0560 0.0000 0.0000 -0.0438 0.0000 0.0000 0.0302 0.0245 ( 27.69%) -0.5262* F 6 s( 28.16%)p 2.55( 71.75%)d 0.00( 0.08%) 0.0000 -0.5306 0.0072 -0.0016 -0.3941 0.0047 -0.7498 0.0047 0.0000 0.0000 -0.0209 0.0000 0.0000 0.0142 0.0138 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 ======================================================================================== 2. BD ( 2) C 1 - C 2 90.0 298.4 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - F 3 90.0 175.3 90.0 174.0 1.2 -- -- -- 4. BD ( 1) C 1 - F 4 90.0 61.6 90.0 62.8 1.2 -- -- -- 5. BD ( 1) C 2 - F 5 90.0 355.3 90.0 354.0 1.2 -- -- -- 6. BD ( 1) C 2 - F 6 90.0 241.6 90.0 242.8 1.2 -- -- -- 13. LP ( 1) F 3 -- -- 90.0 174.5 -- -- -- -- 14. LP ( 2) F 3 -- -- 90.0 264.5 -- -- -- -- 15. LP ( 3) F 3 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 1) F 4 -- -- 90.0 62.3 -- -- -- -- 17. LP ( 2) F 4 -- -- 90.0 332.3 -- -- -- -- 18. LP ( 3) F 4 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 1) F 5 -- -- 90.0 354.5 -- -- -- -- 20. LP ( 2) F 5 -- -- 90.0 84.5 -- -- -- -- 21. LP ( 3) F 5 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 1) F 6 -- -- 90.0 242.3 -- -- -- -- 23. LP ( 2) F 6 -- -- 90.0 152.3 -- -- -- -- 24. LP ( 3) F 6 -- -- 0.0 0.0 -- -- -- -- 86. BD*( 2) C 1 - C 2 90.0 298.4 0.0 0.0 90.0 0.0 0.0 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) C 1 - C 2 / 47. RY*( 3) F 3 0.55 2.90 0.036 1. BD ( 1) C 1 - C 2 / 57. RY*( 3) F 4 0.55 2.90 0.036 1. BD ( 1) C 1 - C 2 / 67. RY*( 3) F 5 0.55 2.90 0.036 1. BD ( 1) C 1 - C 2 / 77. RY*( 3) F 6 0.55 2.90 0.036 2. BD ( 2) C 1 - C 2 / 45. RY*( 1) F 3 0.93 1.65 0.035 2. BD ( 2) C 1 - C 2 / 55. RY*( 1) F 4 0.93 1.65 0.035 2. BD ( 2) C 1 - C 2 / 65. RY*( 1) F 5 0.93 1.65 0.035 2. BD ( 2) C 1 - C 2 / 75. RY*( 1) F 6 0.93 1.65 0.035 3. BD ( 1) C 1 - F 3 / 25. RY*( 1) C 1 0.54 1.89 0.028 3. BD ( 1) C 1 - F 3 / 88. BD*( 1) C 1 - F 4 0.99 1.32 0.033 3. BD ( 1) C 1 - F 3 / 89. BD*( 1) C 2 - F 5 2.36 1.32 0.050 4. BD ( 1) C 1 - F 4 / 25. RY*( 1) C 1 0.54 1.89 0.028 4. BD ( 1) C 1 - F 4 / 87. BD*( 1) C 1 - F 3 0.99 1.32 0.033 4. BD ( 1) C 1 - F 4 / 90. BD*( 1) C 2 - F 6 2.36 1.32 0.050 5. BD ( 1) C 2 - F 5 / 35. RY*( 1) C 2 0.54 1.89 0.028 5. BD ( 1) C 2 - F 5 / 87. BD*( 1) C 1 - F 3 2.36 1.32 0.050 5. BD ( 1) C 2 - F 5 / 90. BD*( 1) C 2 - F 6 0.99 1.32 0.033 6. BD ( 1) C 2 - F 6 / 35. RY*( 1) C 2 0.54 1.89 0.028 6. BD ( 1) C 2 - F 6 / 88. BD*( 1) C 1 - F 4 2.36 1.32 0.050 6. BD ( 1) C 2 - F 6 / 89. BD*( 1) C 2 - F 5 0.99 1.32 0.033 7. CR ( 1) C 1 / 36. RY*( 2) C 2 1.70 11.20 0.124 7. CR ( 1) C 1 / 42. RY*( 8) C 2 1.13 11.82 0.103 7. CR ( 1) C 1 / 85. BD*( 1) C 1 - C 2 2.78 10.83 0.157 7. CR ( 1) C 1 / 87. BD*( 1) C 1 - F 3 1.23 10.54 0.103 7. CR ( 1) C 1 / 88. BD*( 1) C 1 - F 4 1.23 10.54 0.103 7. CR ( 1) C 1 / 89. BD*( 1) C 2 - F 5 0.85 10.54 0.086 7. CR ( 1) C 1 / 90. BD*( 1) C 2 - F 6 0.85 10.54 0.086 8. CR ( 1) C 2 / 26. RY*( 2) C 1 1.70 11.20 0.124 8. CR ( 1) C 2 / 32. RY*( 8) C 1 1.13 11.82 0.103 8. CR ( 1) C 2 / 85. BD*( 1) C 1 - C 2 2.78 10.83 0.157 8. CR ( 1) C 2 / 87. BD*( 1) C 1 - F 3 0.85 10.54 0.086 8. CR ( 1) C 2 / 88. BD*( 1) C 1 - F 4 0.85 10.54 0.086 8. CR ( 1) C 2 / 89. BD*( 1) C 2 - F 5 1.23 10.54 0.103 8. CR ( 1) C 2 / 90. BD*( 1) C 2 - F 6 1.23 10.54 0.103 9. CR ( 1) F 3 / 25. RY*( 1) C 1 1.59 25.34 0.180 9. CR ( 1) F 3 / 26. RY*( 2) C 1 0.81 25.43 0.128 10. CR ( 1) F 4 / 25. RY*( 1) C 1 1.60 25.34 0.180 10. CR ( 1) F 4 / 26. RY*( 2) C 1 0.80 25.43 0.128 11. CR ( 1) F 5 / 35. RY*( 1) C 2 1.59 25.34 0.180 11. CR ( 1) F 5 / 36. RY*( 2) C 2 0.81 25.43 0.128 12. CR ( 1) F 6 / 35. RY*( 1) C 2 1.60 25.34 0.180 12. CR ( 1) F 6 / 36. RY*( 2) C 2 0.80 25.43 0.128 13. LP ( 1) F 3 / 25. RY*( 1) C 1 4.25 1.90 0.080 13. LP ( 1) F 3 / 26. RY*( 2) C 1 2.14 2.00 0.058 13. LP ( 1) F 3 / 29. RY*( 5) C 1 0.61 3.31 0.040 13. LP ( 1) F 3 / 85. BD*( 1) C 1 - C 2 1.75 1.63 0.048 14. LP ( 2) F 3 / 26. RY*( 2) C 1 1.20 1.37 0.037 14. LP ( 2) F 3 / 29. RY*( 5) C 1 0.61 2.68 0.037 14. LP ( 2) F 3 / 85. BD*( 1) C 1 - C 2 6.41 1.00 0.072 14. LP ( 2) F 3 / 88. BD*( 1) C 1 - F 4 15.52 0.70 0.094 14. LP ( 2) F 3 / 89. BD*( 1) C 2 - F 5 0.59 0.70 0.018 15. LP ( 3) F 3 / 27. RY*( 3) C 1 0.83 2.19 0.039 15. LP ( 3) F 3 / 28. RY*( 4) C 1 1.67 2.38 0.057 15. LP ( 3) F 3 / 86. BD*( 2) C 1 - C 2 22.76 0.43 0.093 16. LP ( 1) F 4 / 25. RY*( 1) C 1 4.27 1.90 0.080 16. LP ( 1) F 4 / 26. RY*( 2) C 1 2.12 2.00 0.058 16. LP ( 1) F 4 / 29. RY*( 5) C 1 0.61 3.31 0.040 16. LP ( 1) F 4 / 85. BD*( 1) C 1 - C 2 1.75 1.63 0.048 17. LP ( 2) F 4 / 26. RY*( 2) C 1 1.21 1.37 0.037 17. LP ( 2) F 4 / 29. RY*( 5) C 1 0.61 2.68 0.037 17. LP ( 2) F 4 / 85. BD*( 1) C 1 - C 2 6.42 1.00 0.072 17. LP ( 2) F 4 / 87. BD*( 1) C 1 - F 3 15.53 0.70 0.094 17. LP ( 2) F 4 / 90. BD*( 1) C 2 - F 6 0.58 0.70 0.018 18. LP ( 3) F 4 / 27. RY*( 3) C 1 0.83 2.19 0.039 18. LP ( 3) F 4 / 28. RY*( 4) C 1 1.67 2.38 0.057 18. LP ( 3) F 4 / 86. BD*( 2) C 1 - C 2 22.77 0.43 0.093 19. LP ( 1) F 5 / 35. RY*( 1) C 2 4.25 1.90 0.080 19. LP ( 1) F 5 / 36. RY*( 2) C 2 2.14 2.00 0.058 19. LP ( 1) F 5 / 39. RY*( 5) C 2 0.61 3.31 0.040 19. LP ( 1) F 5 / 85. BD*( 1) C 1 - C 2 1.75 1.63 0.048 20. LP ( 2) F 5 / 36. RY*( 2) C 2 1.20 1.37 0.037 20. LP ( 2) F 5 / 39. RY*( 5) C 2 0.61 2.68 0.037 20. LP ( 2) F 5 / 85. BD*( 1) C 1 - C 2 6.41 1.00 0.072 20. LP ( 2) F 5 / 87. BD*( 1) C 1 - F 3 0.59 0.70 0.018 20. LP ( 2) F 5 / 90. BD*( 1) C 2 - F 6 15.52 0.70 0.094 21. LP ( 3) F 5 / 37. RY*( 3) C 2 0.83 2.19 0.039 21. LP ( 3) F 5 / 38. RY*( 4) C 2 1.67 2.38 0.057 21. LP ( 3) F 5 / 86. BD*( 2) C 1 - C 2 22.76 0.43 0.093 22. LP ( 1) F 6 / 35. RY*( 1) C 2 4.27 1.90 0.080 22. LP ( 1) F 6 / 36. RY*( 2) C 2 2.12 2.00 0.058 22. LP ( 1) F 6 / 39. RY*( 5) C 2 0.61 3.31 0.040 22. LP ( 1) F 6 / 85. BD*( 1) C 1 - C 2 1.75 1.63 0.048 23. LP ( 2) F 6 / 36. RY*( 2) C 2 1.21 1.37 0.037 23. LP ( 2) F 6 / 39. RY*( 5) C 2 0.61 2.68 0.037 23. LP ( 2) F 6 / 85. BD*( 1) C 1 - C 2 6.42 1.00 0.072 23. LP ( 2) F 6 / 88. BD*( 1) C 1 - F 4 0.58 0.70 0.018 23. LP ( 2) F 6 / 89. BD*( 1) C 2 - F 5 15.53 0.70 0.094 24. LP ( 3) F 6 / 37. RY*( 3) C 2 0.83 2.19 0.039 24. LP ( 3) F 6 / 38. RY*( 4) C 2 1.67 2.38 0.057 24. LP ( 3) F 6 / 86. BD*( 2) C 1 - C 2 22.77 0.43 0.093 86. BD*( 2) C 1 - C 2 / 27. RY*( 3) C 1 1.55 1.77 0.126 86. BD*( 2) C 1 - C 2 / 37. RY*( 3) C 2 1.55 1.77 0.126 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2F4) 1. BD ( 1) C 1 - C 2 1.99817 -0.84479 57(v),77(v),47(v),67(v) 2. BD ( 2) C 1 - C 2 1.99626 -0.36139 55(v),75(v),45(v),65(v) 3. BD ( 1) C 1 - F 3 1.99414 -1.05472 89(v),88(g),25(g) 4. BD ( 1) C 1 - F 4 1.99414 -1.05490 90(v),87(g),25(g) 5. BD ( 1) C 2 - F 5 1.99414 -1.05472 87(v),90(g),35(g) 6. BD ( 1) C 2 - F 6 1.99414 -1.05490 88(v),89(g),35(g) 7. CR ( 1) C 1 1.99864 -10.28044 85(g),36(v),87(g),88(g) 42(v),90(v),89(v) 8. CR ( 1) C 2 1.99864 -10.28044 85(g),26(v),89(g),90(g) 32(v),88(v),87(v) 9. CR ( 1) F 3 1.99994 -24.50489 25(v),26(v) 10. CR ( 1) F 4 1.99994 -24.50491 25(v),26(v) 11. CR ( 1) F 5 1.99994 -24.50489 35(v),36(v) 12. CR ( 1) F 6 1.99994 -24.50491 35(v),36(v) 13. LP ( 1) F 3 1.99050 -1.07265 25(v),26(v),85(v),29(v) 14. LP ( 2) F 3 1.93692 -0.44346 88(v),85(v),26(v),29(v) 89(r) 15. LP ( 3) F 3 1.92889 -0.44333 86(v),28(v),27(v) 16. LP ( 1) F 4 1.99049 -1.07264 25(v),26(v),85(v),29(v) 17. LP ( 2) F 4 1.93689 -0.44350 87(v),85(v),26(v),29(v) 90(r) 18. LP ( 3) F 4 1.92887 -0.44337 86(v),28(v),27(v) 19. LP ( 1) F 5 1.99050 -1.07265 35(v),36(v),85(v),39(v) 20. LP ( 2) F 5 1.93692 -0.44346 90(v),85(v),36(v),39(v) 87(r) 21. LP ( 3) F 5 1.92889 -0.44333 86(v),38(v),37(v) 22. LP ( 1) F 6 1.99049 -1.07264 35(v),36(v),85(v),39(v) 23. LP ( 2) F 6 1.93689 -0.44350 89(v),85(v),36(v),39(v) 88(r) 24. LP ( 3) F 6 1.92887 -0.44337 86(v),38(v),37(v) 25. RY*( 1) C 1 0.01128 0.83031 26. RY*( 2) C 1 0.01015 0.92323 27. RY*( 3) C 1 0.00297 1.75105 28. RY*( 4) C 1 0.00245 1.94006 29. RY*( 5) C 1 0.00191 2.23524 30. RY*( 6) C 1 0.00150 2.37318 31. RY*( 7) C 1 0.00054 3.12091 32. RY*( 8) C 1 0.00028 1.53887 33. RY*( 9) C 1 0.00029 0.74084 34. RY*( 10) C 1 0.00002 2.39332 35. RY*( 1) C 2 0.01128 0.83031 36. RY*( 2) C 2 0.01015 0.92323 37. RY*( 3) C 2 0.00297 1.75105 38. RY*( 4) C 2 0.00245 1.94006 39. RY*( 5) C 2 0.00191 2.23524 40. RY*( 6) C 2 0.00150 2.37318 41. RY*( 7) C 2 0.00054 3.12091 42. RY*( 8) C 2 0.00028 1.53887 43. RY*( 9) C 2 0.00029 0.74084 44. RY*( 10) C 2 0.00002 2.39332 45. RY*( 1) F 3 0.00109 1.28902 46. RY*( 2) F 3 0.00063 2.29737 47. RY*( 3) F 3 0.00048 2.05332 48. RY*( 4) F 3 0.00005 2.66640 49. RY*( 5) F 3 0.00005 1.83960 50. RY*( 6) F 3 0.00003 2.30021 51. RY*( 7) F 3 0.00001 2.36905 52. RY*( 8) F 3 0.00001 2.37379 53. RY*( 9) F 3 0.00002 1.90709 54. RY*( 10) F 3 0.00000 1.91747 55. RY*( 1) F 4 0.00109 1.28899 56. RY*( 2) F 4 0.00063 2.29704 57. RY*( 3) F 4 0.00048 2.05428 58. RY*( 4) F 4 0.00005 2.66786 59. RY*( 5) F 4 0.00005 1.83960 60. RY*( 6) F 4 0.00003 2.29982 61. RY*( 7) F 4 0.00001 2.36968 62. RY*( 8) F 4 0.00001 2.43005 63. RY*( 9) F 4 0.00002 1.84933 64. RY*( 10) F 4 0.00000 1.91750 65. RY*( 1) F 5 0.00109 1.28902 66. RY*( 2) F 5 0.00063 2.29737 67. RY*( 3) F 5 0.00048 2.05332 68. RY*( 4) F 5 0.00005 2.66640 69. RY*( 5) F 5 0.00005 1.83960 70. RY*( 6) F 5 0.00003 2.30021 71. RY*( 7) F 5 0.00001 2.36905 72. RY*( 8) F 5 0.00001 2.37379 73. RY*( 9) F 5 0.00002 1.90709 74. RY*( 10) F 5 0.00000 1.91747 75. RY*( 1) F 6 0.00109 1.28899 76. RY*( 2) F 6 0.00063 2.29704 77. RY*( 3) F 6 0.00048 2.05428 78. RY*( 4) F 6 0.00005 2.66786 79. RY*( 5) F 6 0.00005 1.83960 80. RY*( 6) F 6 0.00003 2.29982 81. RY*( 7) F 6 0.00001 2.36968 82. RY*( 8) F 6 0.00001 2.43005 83. RY*( 9) F 6 0.00002 1.84933 84. RY*( 10) F 6 0.00000 1.91750 85. BD*( 1) C 1 - C 2 0.04754 0.55273 86. BD*( 2) C 1 - C 2 0.27226 -0.01766 27(g),37(g) 87. BD*( 1) C 1 - F 3 0.05373 0.26138 88. BD*( 1) C 1 - F 4 0.05370 0.26147 89. BD*( 1) C 2 - F 5 0.05373 0.26138 90. BD*( 1) C 2 - F 6 0.05370 0.26147 ------------------------------- Total Lewis 47.39315 ( 98.7357%) Valence non-Lewis 0.53465 ( 1.1139%) Rydberg non-Lewis 0.07219 ( 0.1504%) ------------------------------- Total unit 1 48.00000 (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 --- -7.9333 -7.2711 -4.9606 -0.0017 -0.0012 -0.0008 Low frequencies --- 194.5480 203.0798 391.2889 Diagonal vibrational polarizability: 8.1855943 7.1571444 0.6299800 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 AU BU AG Frequencies -- 194.5480 203.0798 391.2888 Red. masses -- 18.9984 18.1805 18.9515 Frc consts -- 0.4237 0.4418 1.7096 IR Inten -- 0.0000 4.8064 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.21 -0.11 0.00 -0.03 0.05 0.00 2 6 0.00 0.00 0.00 -0.21 -0.11 0.00 0.03 -0.05 0.00 3 9 0.00 0.00 0.50 -0.15 0.44 0.00 -0.01 0.50 0.00 4 9 0.00 0.00 -0.50 0.29 -0.37 0.00 -0.41 0.28 0.00 5 9 0.00 0.00 0.50 -0.15 0.44 0.00 0.01 -0.50 0.00 6 9 0.00 0.00 -0.50 0.29 -0.37 0.00 0.41 -0.28 0.00 4 5 6 AU BG BU Frequencies -- 416.6581 481.5504 544.1935 Red. masses -- 13.1639 12.3050 17.4192 Frc consts -- 1.3465 1.6812 3.0394 IR Inten -- 4.0640 0.0000 1.6333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.65 0.00 0.00 0.69 0.16 -0.30 0.00 2 6 0.00 0.00 0.65 0.00 0.00 -0.69 0.16 -0.30 0.00 3 9 0.00 0.00 -0.20 0.00 0.00 -0.10 0.33 0.30 0.00 4 9 0.00 0.00 -0.20 0.00 0.00 -0.10 -0.43 -0.11 0.00 5 9 0.00 0.00 -0.20 0.00 0.00 0.10 0.33 0.30 0.00 6 9 0.00 0.00 -0.20 0.00 0.00 0.10 -0.43 -0.11 0.00 7 8 9 AG AG BU Frequencies -- 546.3719 797.8783 1201.3122 Red. masses -- 17.3386 18.5848 14.0462 Frc consts -- 3.0496 6.9708 11.9432 IR Inten -- 0.0000 0.0000 353.1152 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.16 0.00 -0.08 0.15 0.00 -0.28 0.52 0.00 2 6 -0.30 -0.16 0.00 0.08 -0.15 0.00 -0.28 0.52 0.00 3 9 0.38 -0.21 0.00 -0.48 -0.01 0.00 0.26 -0.07 0.00 4 9 0.04 0.44 0.00 0.28 0.40 0.00 -0.08 -0.26 0.00 5 9 -0.38 0.21 0.00 0.48 0.01 0.00 0.26 -0.07 0.00 6 9 -0.04 -0.44 0.00 -0.28 -0.40 0.00 -0.08 -0.26 0.00 10 11 12 BU AG AG Frequencies -- 1361.5025 1367.0180 1928.8022 Red. masses -- 13.5874 12.9869 12.1904 Frc consts -- 14.8397 14.2989 26.7204 IR Inten -- 377.0100 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.55 0.30 0.00 0.58 0.31 0.00 -0.33 0.61 0.00 2 6 0.55 0.30 0.00 -0.58 -0.31 0.00 0.33 -0.61 0.00 3 9 -0.24 0.02 0.00 -0.19 0.00 0.00 0.08 -0.02 0.00 4 9 -0.11 -0.21 0.00 -0.11 -0.15 0.00 -0.02 -0.08 0.00 5 9 -0.24 0.02 0.00 0.19 0.00 0.00 -0.08 0.02 0.00 6 9 -0.11 -0.21 0.00 0.11 0.15 0.00 0.02 0.08 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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: 99.99361 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 333.61856 559.44750 893.06606 X -0.47583 0.87954 0.00000 Y 0.87954 0.47583 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.25962 0.15482 0.09698 Rotational constants (GHZ): 5.40959 3.22593 2.02084 Zero-point vibrational energy 56429.1 (Joules/Mol) 13.48687 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.91 292.19 562.98 599.48 692.84 (Kelvin) 782.97 786.11 1147.97 1728.42 1958.90 1966.83 2775.11 Zero-point correction= 0.021493 (Hartree/Particle) Thermal correction to Energy= 0.026799 Thermal correction to Enthalpy= 0.027743 Thermal correction to Gibbs Free Energy= -0.007060 Sum of electronic and zero-point Energies= -475.478124 Sum of electronic and thermal Energies= -475.472817 Sum of electronic and thermal Enthalpies= -475.471873 Sum of electronic and thermal Free Energies= -475.506676 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.817 17.271 73.249 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.718 Rotational 0.889 2.981 25.236 Vibrational 15.039 11.310 8.295 Vibration 1 0.635 1.847 2.184 Vibration 2 0.639 1.836 2.105 Vibration 3 0.759 1.489 0.995 Vibration 4 0.780 1.434 0.903 Vibration 5 0.838 1.291 0.706 Vibration 6 0.899 1.152 0.556 Vibration 7 0.902 1.148 0.552 Q Log10(Q) Ln(Q) Total Bot 0.176708D+04 3.247256 7.477083 Total V=0 0.135891D+14 13.133189 30.240286 Vib (Bot) 0.615289D-09 -9.210921 -21.208929 Vib (Bot) 1 0.102703D+01 0.011581 0.026667 Vib (Bot) 2 0.980693D+00 -0.008467 -0.019496 Vib (Bot) 3 0.458396D+00 -0.338759 -0.780021 Vib (Bot) 4 0.422497D+00 -0.374176 -0.861573 Vib (Bot) 5 0.346847D+00 -0.459863 -1.058873 Vib (Bot) 6 0.289981D+00 -0.537630 -1.237939 Vib (Bot) 7 0.288226D+00 -0.540267 -1.244011 Vib (V=0) 0.473165D+01 0.675013 1.554274 Vib (V=0) 1 0.164227D+01 0.215445 0.496080 Vib (V=0) 2 0.160080D+01 0.204337 0.470503 Vib (V=0) 3 0.117833D+01 0.071266 0.164095 Vib (V=0) 4 0.115460D+01 0.062432 0.143756 Vib (V=0) 5 0.110852D+01 0.044745 0.103030 Vib (V=0) 6 0.107800D+01 0.032621 0.075112 Vib (V=0) 7 0.107713D+01 0.032266 0.074296 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393019D+08 7.594414 17.486784 Rotational 0.730740D+05 4.863763 11.199228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134279 -0.000061996 0.000000000 2 6 0.000134279 0.000061996 0.000000000 3 9 -0.000041004 -0.000015665 0.000000000 4 9 0.000048894 -0.000086722 0.000000000 5 9 0.000041004 0.000015665 0.000000000 6 9 -0.000048894 0.000086722 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134279 RMS 0.000061203 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000205550 RMS 0.000066840 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66688 R2 0.01994 0.46860 R3 0.01996 0.04285 0.46884 R4 0.01994 0.01572 0.01677 0.46860 R5 0.01996 0.01677 0.01572 0.04285 0.46884 A1 0.01061 0.02955 -0.04083 0.01052 -0.01039 A2 0.01061 -0.04085 0.02954 -0.01042 0.01051 A3 -0.02121 0.01130 0.01130 -0.00010 -0.00012 A4 0.01061 0.01052 -0.01039 0.02955 -0.04083 A5 0.01061 -0.01042 0.01051 -0.04085 0.02954 A6 -0.02121 -0.00010 -0.00012 0.01130 0.01130 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.12604 A2 -0.04590 0.12602 A3 -0.08013 -0.08012 0.16025 A4 0.01486 -0.01204 -0.00282 0.12604 A5 -0.01204 0.01488 -0.00284 -0.04590 0.12602 A6 -0.00282 -0.00284 0.00566 -0.08013 -0.08012 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16025 D1 0.00000 0.04040 D2 0.00000 0.00748 0.01981 D3 0.00000 0.00748 -0.00486 0.01981 D4 0.00000 -0.02544 0.00747 0.00747 0.04037 ITU= 0 Eigenvalues --- 0.02467 0.02990 0.06582 0.13660 0.16656 Eigenvalues --- 0.23032 0.24391 0.43535 0.45710 0.48065 Eigenvalues --- 0.53512 0.68077 Angle between quadratic step and forces= 28.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014560 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50464 0.00021 0.00000 0.00029 0.00029 2.50494 R2 2.50243 0.00004 0.00000 0.00002 0.00002 2.50246 R3 2.50225 0.00010 0.00000 0.00022 0.00022 2.50247 R4 2.50243 0.00004 0.00000 0.00002 0.00002 2.50246 R5 2.50225 0.00010 0.00000 0.00022 0.00022 2.50247 A1 2.14909 0.00002 0.00000 0.00015 0.00015 2.14923 A2 2.14938 -0.00002 0.00000 -0.00013 -0.00013 2.14925 A3 1.98471 -0.00001 0.00000 -0.00002 -0.00002 1.98470 A4 2.14909 0.00002 0.00000 0.00015 0.00015 2.14923 A5 2.14938 -0.00002 0.00000 -0.00013 -0.00013 2.14925 A6 1.98471 -0.00001 0.00000 -0.00002 -0.00002 1.98470 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-5.785176D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3254 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.3242 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3241 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.3242 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3241 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.1336 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1507 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.7158 -DE/DX = 0.0 ! ! A4 A(1,2,5) 123.1336 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.1507 -DE/DX = 0.0 ! ! A6 A(5,2,6) 113.7158 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-108|Freq|RB3LYP|6-31G(d,p)|C2F4|ZM1116|24-M ar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||TFE optimisation||0,1|C,1.523388967,0.9578032595,0.|C,2.1 85941043,2.1057189005,0.|F,0.2011481218,0.8852455477,0.|F,2.1215810954 ,-0.2235083489,0.|F,3.5081818882,2.1782766123,0.|F,1.5877489146,3.2870 305089,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-475.4996162|RMSD=8. 927e-010|RMSF=6.120e-005|ZeroPoint=0.0214927|Thermal=0.0267992|Dipole= 0.,0.,0.|DipoleDeriv=1.276284,-0.0523157,0.,-0.0523083,1.2159791,0.,0. ,0.,0.1378729,1.2762839,-0.0523157,0.,-0.0523083,1.2159791,0.,0.,0.,0. 1378729,-0.9847125,-0.2873951,0.,-0.0604955,-0.2614095,0.,0.,0.,-0.068 9842,-0.2915715,0.3397108,0.,0.1128037,-0.9545696,0.,0.,0.,-0.0688887, -0.9847124,-0.2873951,0.,-0.0604955,-0.2614095,0.,0.,0.,-0.0689842,-0. 2915715,0.3397108,0.,0.1128037,-0.9545696,0.,0.,0.,-0.0688887|Polar=24 .697175,4.0716071,29.4004412,0.,0.,13.2305928|PG=C02H [SGH(C2F4)]|NIma g=0||0.73265656,0.16752371,0.92650794,0.,0.,0.07906322,-0.19627639,-0. 23649600,0.,0.73265656,-0.23649600,-0.46952865,0.,0.16752371,0.9265079 4,0.,0.,-0.01914801,0.,0.,0.07906322,-0.38642675,-0.05838667,0.,-0.035 74826,0.01882476,0.,0.46661096,-0.03931740,-0.08097549,0.,-0.03007470, 0.00657221,0.,0.02899323,0.07328510,0.,0.,-0.02674630,0.,0.,-0.0032328 5,0.,0.,0.01710645,-0.11507504,0.11747046,0.,0.00086988,-0.00893626,0. ,-0.04055319,0.04638467,0.,0.14653133,0.09841435,-0.35255994,0.,0.0399 5004,-0.03001606,0.,0.02869831,0.00281101,0.,-0.15592811,0.39356854,0. ,0.,-0.02669980,0.,0.,-0.00323625,0.,0.,0.00350005,0.,0.,0.01706378,-0 .03574826,0.01882476,0.,-0.38642675,-0.05838667,0.,-0.01522085,-0.0048 5153,0.,0.01133810,-0.01327810,0.,0.46661096,-0.03007470,0.00657221,0. ,-0.03931740,-0.08097549,0.,-0.00485153,-0.00467627,0.,-0.00113427,0.0 0298346,0.,0.02899323,0.07328510,0.,0.,-0.00323285,0.,0.,-0.02674630,0 .,0.,0.01149996,0.,0.,-0.00212731,0.,0.,0.01710645,0.00086988,-0.00893 626,0.,-0.11507504,0.11747046,0.,0.01133810,-0.00113427,0.,-0.00311107 ,0.00214352,0.,-0.04055319,0.04638467,0.,0.14653133,0.03995004,-0.0300 1606,0.,0.09841435,-0.35255994,0.,-0.01327810,0.00298346,0.,0.00214352 ,-0.01678699,0.,0.02869831,0.00281101,0.,-0.15592811,0.39356854,0.,0., -0.00323625,0.,0.,-0.02669980,0.,0.,-0.00212731,0.,0.,0.01149954,0.,0. ,0.00350005,0.,0.,0.01706378||0.00013428,0.00006200,0.,-0.00013428,-0. 00006200,0.,0.00004100,0.00001566,0.,-0.00004889,0.00008672,0.,-0.0000 4100,-0.00001566,0.,0.00004889,-0.00008672,0.|||@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 24 09:14:41 2017.