Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1168. 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 09-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dmd216\1styearlab\Dmd_F2_optimisation_01198401.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; --------------- F2 Optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F 0. 0. -0.69 F 0. 0. 0.69 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.38 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 -0.690000 2 9 0 0.000000 0.000000 0.690000 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.690000 2 9 0 0.000000 0.000000 -0.690000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.9364950 27.9364950 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 31.0604013738 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 30 RedAO= T EigKep= 9.33D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 3.58D-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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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) = -199.497850146 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.79582 -24.79574 -1.34838 -1.08470 -0.59208 Alpha occ. eigenvalues -- -0.52812 -0.52812 -0.38812 -0.38812 Alpha virt. eigenvalues -- -0.11063 0.83907 0.95985 1.06624 1.06624 Alpha virt. eigenvalues -- 1.23348 1.24185 1.24185 1.53969 1.53969 Alpha virt. eigenvalues -- 1.61463 1.68498 1.68498 1.94129 1.94129 Alpha virt. eigenvalues -- 2.09629 2.47074 2.47074 3.30543 3.44473 Alpha virt. eigenvalues -- 3.96315 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79582 -24.79574 -1.34838 -1.08470 -0.59208 1 1 F 1S 0.70227 0.70229 -0.15772 -0.17455 -0.04804 2 2S 0.01430 0.01435 0.36361 0.39961 0.08369 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00070 -0.00037 -0.09863 0.05317 0.46004 6 3S 0.00892 0.00873 0.28725 0.41387 0.21459 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00015 0.00131 -0.04087 0.01600 0.26725 10 4XX -0.00527 -0.00511 0.00541 0.00609 -0.00455 11 4YY -0.00527 -0.00511 0.00541 0.00609 -0.00455 12 4ZZ -0.00510 -0.00629 0.03540 0.00762 -0.03854 13 4XY 0.00000 0.00000 0.00000 0.00000 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 F 1S 0.70227 -0.70229 -0.15772 0.17455 -0.04804 17 2S 0.01430 -0.01435 0.36361 -0.39961 0.08369 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00070 -0.00037 0.09863 0.05317 -0.46004 21 3S 0.00892 -0.00873 0.28725 -0.41387 0.21459 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00015 0.00131 0.04087 0.01600 -0.26725 25 4XX -0.00527 0.00511 0.00541 -0.00609 -0.00455 26 4YY -0.00527 0.00511 0.00541 -0.00609 -0.00455 27 4ZZ -0.00510 0.00629 0.03540 -0.00762 -0.03854 28 4XY 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.52812 -0.52812 -0.38812 -0.38812 -0.11063 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04658 2 2S 0.00000 0.00000 0.00000 0.00000 -0.15230 3 2PX 0.00000 0.46367 0.00000 0.51530 0.00000 4 2PY 0.46367 0.00000 0.51530 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54905 6 3S 0.00000 0.00000 0.00000 0.00000 -0.18075 7 3PX 0.00000 0.30335 0.00000 0.34389 0.00000 8 3PY 0.30335 0.00000 0.34389 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.46037 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01989 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01989 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00205 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01922 0.00000 0.00231 0.00000 15 4YZ -0.01922 0.00000 0.00231 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04658 17 2S 0.00000 0.00000 0.00000 0.00000 0.15230 18 2PX 0.00000 0.46367 0.00000 -0.51530 0.00000 19 2PY 0.46367 0.00000 -0.51530 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54905 21 3S 0.00000 0.00000 0.00000 0.00000 0.18075 22 3PX 0.00000 0.30335 0.00000 -0.34389 0.00000 23 3PY 0.30335 0.00000 -0.34389 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.46037 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01989 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01989 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00205 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01922 0.00000 0.00231 0.00000 30 4YZ 0.01922 0.00000 0.00231 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83907 0.95985 1.06624 1.06624 1.23348 1 1 F 1S -0.06059 -0.03210 0.00000 0.00000 0.00907 2 2S -1.27515 -0.81225 0.00000 0.00000 0.03914 3 2PX 0.00000 0.00000 0.00000 0.66716 0.00000 4 2PY 0.00000 0.00000 0.66716 0.00000 0.00000 5 2PZ -0.07999 -0.47505 0.00000 0.00000 -0.57334 6 3S 2.32900 1.36021 0.00000 0.00000 0.02235 7 3PX 0.00000 0.00000 0.00000 -0.63864 0.00000 8 3PY 0.00000 0.00000 -0.63864 0.00000 0.00000 9 3PZ 0.10786 0.81147 0.00000 0.00000 0.65077 10 4XX -0.54785 -0.33641 0.00000 0.00000 -0.10881 11 4YY -0.54785 -0.33641 0.00000 0.00000 -0.10881 12 4ZZ -0.66428 -0.54194 0.00000 0.00000 0.31549 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.03895 0.00000 15 4YZ 0.00000 0.00000 0.03895 0.00000 0.00000 16 2 F 1S -0.06059 0.03210 0.00000 0.00000 0.00907 17 2S -1.27515 0.81225 0.00000 0.00000 0.03914 18 2PX 0.00000 0.00000 0.00000 0.66716 0.00000 19 2PY 0.00000 0.00000 0.66716 0.00000 0.00000 20 2PZ 0.07999 -0.47505 0.00000 0.00000 0.57334 21 3S 2.32900 -1.36021 0.00000 0.00000 0.02235 22 3PX 0.00000 0.00000 0.00000 -0.63864 0.00000 23 3PY 0.00000 0.00000 -0.63864 0.00000 0.00000 24 3PZ -0.10786 0.81147 0.00000 0.00000 -0.65077 25 4XX -0.54785 0.33641 0.00000 0.00000 -0.10881 26 4YY -0.54785 0.33641 0.00000 0.00000 -0.10881 27 4ZZ -0.66428 0.54194 0.00000 0.00000 0.31549 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.03895 0.00000 30 4YZ 0.00000 0.00000 -0.03895 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.24185 1.24185 1.53969 1.53969 1.61463 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07487 2 2S 0.00000 0.00000 0.00000 0.00000 -1.16706 3 2PX 0.00000 -0.63317 -0.04988 0.00000 0.00000 4 2PY -0.63317 0.00000 0.00000 -0.04988 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36369 6 3S 0.00000 0.00000 0.00000 0.00000 2.82387 7 3PX 0.00000 0.87669 0.16637 0.00000 0.00000 8 3PY 0.87669 0.00000 0.00000 0.16637 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.21574 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.30422 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.30422 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.67041 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.09991 0.62995 0.00000 0.00000 15 4YZ 0.09991 0.00000 0.00000 0.62995 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.07487 17 2S 0.00000 0.00000 0.00000 0.00000 1.16706 18 2PX 0.00000 0.63317 -0.04988 0.00000 0.00000 19 2PY 0.63317 0.00000 0.00000 -0.04988 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36369 21 3S 0.00000 0.00000 0.00000 0.00000 -2.82387 22 3PX 0.00000 -0.87669 0.16637 0.00000 0.00000 23 3PY -0.87669 0.00000 0.00000 0.16637 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.21574 25 4XX 0.00000 0.00000 0.00000 0.00000 0.30422 26 4YY 0.00000 0.00000 0.00000 0.00000 0.30422 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.67041 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.09991 -0.62995 0.00000 0.00000 30 4YZ 0.09991 0.00000 0.00000 -0.62995 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.68498 1.68498 1.94129 1.94129 2.09629 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03062 2 2S 0.00000 0.00000 0.00000 0.00000 -0.38944 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43491 6 3S 0.00000 0.00000 0.00000 0.00000 0.24227 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.29541 10 4XX 0.59315 0.00000 0.63359 0.00000 -0.33002 11 4YY -0.59315 0.00000 -0.63359 0.00000 -0.33002 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.52725 13 4XY 0.00000 0.68491 0.00000 0.73161 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.03062 17 2S 0.00000 0.00000 0.00000 0.00000 -0.38944 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.43491 21 3S 0.00000 0.00000 0.00000 0.00000 0.24227 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.29541 25 4XX 0.59315 0.00000 -0.63359 0.00000 -0.33002 26 4YY -0.59315 0.00000 0.63359 0.00000 -0.33002 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.52725 28 4XY 0.00000 0.68491 0.00000 -0.73161 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 26 27 28 29 30 (PIG)--V (PIG)--V (SGG)--V (SGU)--V (SGU)--V Eigenvalues -- 2.47074 2.47074 3.30543 3.44473 3.96315 1 1 F 1S 0.00000 0.00000 -0.35140 0.11421 -0.44921 2 2S 0.00000 0.00000 -0.43089 -0.60313 -1.66376 3 2PX 0.00000 0.14924 0.00000 0.00000 0.00000 4 2PY 0.14924 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.05936 0.00732 0.19778 6 3S 0.00000 0.00000 2.99512 0.70807 6.76094 7 3PX 0.00000 -0.42812 0.00000 0.00000 0.00000 8 3PY -0.42812 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.08144 -1.61264 -2.01924 10 4XX 0.00000 0.00000 -1.42622 0.03937 -2.10788 11 4YY 0.00000 0.00000 -1.42622 0.03937 -2.10788 12 4ZZ 0.00000 0.00000 -1.12585 1.69287 -0.80197 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.88318 0.00000 0.00000 0.00000 15 4YZ 0.88318 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.35140 -0.11421 0.44921 17 2S 0.00000 0.00000 -0.43089 0.60313 1.66376 18 2PX 0.00000 -0.14924 0.00000 0.00000 0.00000 19 2PY -0.14924 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.05936 0.00732 0.19778 21 3S 0.00000 0.00000 2.99512 -0.70807 -6.76094 22 3PX 0.00000 0.42812 0.00000 0.00000 0.00000 23 3PY 0.42812 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.08144 -1.61264 -2.01924 25 4XX 0.00000 0.00000 -1.42622 -0.03937 2.10788 26 4YY 0.00000 0.00000 -1.42622 -0.03937 2.10788 27 4ZZ 0.00000 0.00000 -1.12585 -1.69287 0.80197 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.88318 0.00000 0.00000 0.00000 30 4YZ 0.88318 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08810 2 2S -0.22199 0.59864 3 2PX 0.00000 0.00000 0.96106 4 2PY 0.00000 0.00000 0.00000 0.96106 5 2PZ -0.03315 0.04774 0.00000 0.00000 0.44838 6 3S -0.23091 0.57609 0.00000 0.00000 0.18477 7 3PX 0.00000 0.00000 0.63573 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63573 0.00000 9 3PZ -0.01631 0.02784 0.00000 0.00000 0.25565 10 4XX -0.01798 0.00774 0.00000 0.00000 -0.00460 11 4YY -0.01798 0.00774 0.00000 0.00000 -0.00460 12 4ZZ -0.02611 0.02505 0.00000 0.00000 -0.04162 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01544 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01544 0.00000 16 2 F 1S -0.00664 0.01670 0.00000 0.00000 0.00501 17 2S 0.01670 -0.04095 0.00000 0.00000 -0.03723 18 2PX 0.00000 0.00000 -0.10109 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.10109 0.00000 20 2PZ -0.00501 0.03723 0.00000 0.00000 -0.43707 21 3S 0.03352 -0.08596 0.00000 0.00000 0.09676 22 3PX 0.00000 0.00000 -0.07311 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.07311 0.00000 24 3PZ 0.00883 -0.00219 0.00000 0.00000 -0.25225 25 4XX 0.00063 -0.00169 0.00000 0.00000 -0.00590 26 4YY 0.00063 -0.00169 0.00000 0.00000 -0.00590 27 4ZZ -0.00313 0.01324 0.00000 0.00000 -0.04325 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02021 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02021 0.00000 6 7 8 9 10 6 3S 0.60001 7 3PX 0.00000 0.42057 8 3PY 0.00000 0.00000 0.42057 9 3PZ 0.10449 0.00000 0.00000 0.14670 10 4XX 0.00601 0.00000 0.00000 -0.00270 0.00028 11 4YY 0.00601 0.00000 0.00000 -0.00270 0.00028 12 4ZZ 0.00990 0.00000 0.00000 -0.02327 0.00094 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01007 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01007 0.00000 0.00000 16 2 F 1S 0.03352 0.00000 0.00000 -0.00883 0.00063 17 2S -0.08596 0.00000 0.00000 0.00219 -0.00169 18 2PX 0.00000 -0.07311 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.07311 0.00000 0.00000 20 2PZ -0.09676 0.00000 0.00000 -0.25225 0.00590 21 3S -0.08544 0.00000 0.00000 0.07795 -0.00389 22 3PX 0.00000 -0.05248 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.05248 0.00000 0.00000 24 3PZ -0.07795 0.00000 0.00000 -0.14567 0.00306 25 4XX -0.00389 0.00000 0.00000 -0.00306 0.00003 26 4YY -0.00389 0.00000 0.00000 -0.00306 0.00003 27 4ZZ -0.00249 0.00000 0.00000 -0.02372 0.00063 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01325 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01325 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00094 0.00572 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00075 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 16 2 F 1S 0.00063 -0.00313 0.00000 0.00000 0.00000 17 2S -0.00169 0.01324 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02021 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02021 20 2PZ 0.00590 0.04325 0.00000 0.00000 0.00000 21 3S -0.00389 -0.00249 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01325 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01325 24 3PZ 0.00306 0.02372 0.00000 0.00000 0.00000 25 4XX 0.00003 0.00063 0.00000 0.00000 0.00000 26 4YY 0.00003 0.00063 0.00000 0.00000 0.00000 27 4ZZ 0.00063 0.00533 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00073 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00073 16 17 18 19 20 16 2 F 1S 2.08810 17 2S -0.22199 0.59864 18 2PX 0.00000 0.00000 0.96106 19 2PY 0.00000 0.00000 0.00000 0.96106 20 2PZ 0.03315 -0.04774 0.00000 0.00000 0.44838 21 3S -0.23091 0.57609 0.00000 0.00000 -0.18477 22 3PX 0.00000 0.00000 0.63573 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63573 0.00000 24 3PZ 0.01631 -0.02784 0.00000 0.00000 0.25565 25 4XX -0.01798 0.00774 0.00000 0.00000 0.00460 26 4YY -0.01798 0.00774 0.00000 0.00000 0.00460 27 4ZZ -0.02611 0.02505 0.00000 0.00000 0.04162 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01544 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01544 0.00000 21 22 23 24 25 21 3S 0.60001 22 3PX 0.00000 0.42057 23 3PY 0.00000 0.00000 0.42057 24 3PZ -0.10449 0.00000 0.00000 0.14670 25 4XX 0.00601 0.00000 0.00000 0.00270 0.00028 26 4YY 0.00601 0.00000 0.00000 0.00270 0.00028 27 4ZZ 0.00990 0.00000 0.00000 0.02327 0.00094 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01007 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01007 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00094 0.00572 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00075 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08810 2 2S -0.05423 0.59864 3 2PX 0.00000 0.00000 0.96106 4 2PY 0.00000 0.00000 0.00000 0.96106 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44838 6 3S -0.03963 0.43985 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31756 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31756 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12770 10 4XX -0.00042 0.00346 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00346 0.00000 0.00000 0.00000 12 4ZZ -0.00060 0.01121 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00053 0.00000 0.00000 0.00096 18 2PX 0.00000 0.00000 -0.00057 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00057 0.00000 20 2PZ 0.00000 0.00096 0.00000 0.00000 0.02067 21 3S 0.00055 -0.00985 0.00000 0.00000 -0.01060 22 3PX 0.00000 0.00000 -0.00513 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00513 0.00000 24 3PZ 0.00043 -0.00061 0.00000 0.00000 0.05157 25 4XX 0.00000 -0.00003 0.00000 0.00000 0.00013 26 4YY 0.00000 -0.00003 0.00000 0.00000 0.00013 27 4ZZ -0.00006 0.00240 0.00000 0.00000 0.00971 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00141 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00141 0.00000 6 7 8 9 10 6 3S 0.60001 7 3PX 0.00000 0.42057 8 3PY 0.00000 0.00000 0.42057 9 3PZ 0.00000 0.00000 0.00000 0.14670 10 4XX 0.00426 0.00000 0.00000 0.00000 0.00028 11 4YY 0.00426 0.00000 0.00000 0.00000 0.00009 12 4ZZ 0.00702 0.00000 0.00000 0.00000 0.00031 13 4XY 0.00000 0.00000 0.00000 0.00000 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 F 1S 0.00055 0.00000 0.00000 0.00043 0.00000 17 2S -0.00985 0.00000 0.00000 -0.00061 -0.00003 18 2PX 0.00000 -0.00513 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00513 0.00000 0.00000 20 2PZ -0.01060 0.00000 0.00000 0.05157 0.00013 21 3S -0.02528 0.00000 0.00000 -0.03600 -0.00051 22 3PX 0.00000 -0.01553 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01553 0.00000 0.00000 24 3PZ -0.03600 0.00000 0.00000 0.06188 0.00087 25 4XX -0.00051 0.00000 0.00000 0.00087 0.00000 26 4YY -0.00051 0.00000 0.00000 0.00087 0.00000 27 4ZZ -0.00082 0.00000 0.00000 0.01086 0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00292 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00292 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00031 0.00572 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00075 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 16 2 F 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 17 2S -0.00003 0.00240 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00141 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00141 20 2PZ 0.00013 0.00971 0.00000 0.00000 0.00000 21 3S -0.00051 -0.00082 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00292 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00292 24 3PZ 0.00087 0.01086 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00009 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00009 0.00000 0.00000 0.00000 27 4ZZ 0.00009 0.00254 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00021 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 16 17 18 19 20 16 2 F 1S 2.08810 17 2S -0.05423 0.59864 18 2PX 0.00000 0.00000 0.96106 19 2PY 0.00000 0.00000 0.00000 0.96106 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44838 21 3S -0.03963 0.43985 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31756 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31756 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12770 25 4XX -0.00042 0.00346 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00346 0.00000 0.00000 0.00000 27 4ZZ -0.00060 0.01121 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 3S 0.60001 22 3PX 0.00000 0.42057 23 3PY 0.00000 0.00000 0.42057 24 3PZ 0.00000 0.00000 0.00000 0.14670 25 4XX 0.00426 0.00000 0.00000 0.00000 0.00028 26 4YY 0.00426 0.00000 0.00000 0.00000 0.00009 27 4ZZ 0.00702 0.00000 0.00000 0.00000 0.00031 28 4XY 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00031 0.00572 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00075 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 Gross orbital populations: 1 1 1 F 1S 1.99371 2 2S 0.99471 3 2PX 1.27432 4 2PY 1.27432 5 2PZ 0.64867 6 3S 0.93274 7 3PX 0.72039 8 3PY 0.72039 9 3PZ 0.36427 10 4XX 0.00856 11 4YY 0.00856 12 4ZZ 0.04878 13 4XY 0.00000 14 4XZ 0.00529 15 4YZ 0.00529 16 2 F 1S 1.99371 17 2S 0.99471 18 2PX 1.27432 19 2PY 1.27432 20 2PZ 0.64867 21 3S 0.93274 22 3PX 0.72039 23 3PY 0.72039 24 3PZ 0.36427 25 4XX 0.00856 26 4YY 0.00856 27 4ZZ 0.04878 28 4XY 0.00000 29 4XZ 0.00529 30 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 1 F 8.936389 0.063611 2 F 0.063611 8.936389 Mulliken charges: 1 1 F 0.000000 2 F 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Electronic spatial extent (au): = 50.5841 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= -9.2204 YY= -9.2204 ZZ= -8.4339 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2622 YY= -0.2622 ZZ= 0.5244 XY= 0.0000 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= -4.7591 YYYY= -4.7591 ZZZZ= -26.7895 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5864 XXZZ= -5.9339 YYZZ= -5.9339 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.106040137376D+01 E-N=-5.384166871159D+02 KE= 1.982525233291D+02 Symmetry AG KE= 8.806409188317D+01 Symmetry B1G KE= 1.064828670997D-34 Symmetry B2G KE= 7.441898326571D+00 Symmetry B3G KE= 7.441898326571D+00 Symmetry AU KE= 1.784202632700D-34 Symmetry B1U KE= 8.304513985999D+01 Symmetry B2U KE= 6.129747466382D+00 Symmetry B3U KE= 6.129747466382D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.795817 37.089517 2 (SGU)--O -24.795739 37.091548 3 (SGG)--O -1.348384 3.607388 4 (SGU)--O -1.084702 4.431022 5 (SGG)--O -0.592084 3.335141 6 (PIU)--O -0.528124 3.064874 7 (PIU)--O -0.528124 3.064874 8 (PIG)--O -0.388124 3.720949 9 (PIG)--O -0.388124 3.720949 10 (SGU)--V -0.110627 4.575771 11 (SGG)--V 0.839069 2.177724 12 (SGU)--V 0.959845 3.318753 13 (PIU)--V 1.066242 4.671906 14 (PIU)--V 1.066242 4.671906 15 (SGG)--V 1.233478 3.908075 16 (PIG)--V 1.241852 4.321495 17 (PIG)--V 1.241852 4.321495 18 (PIU)--V 1.539686 2.571805 19 (PIU)--V 1.539686 2.571805 20 (SGU)--V 1.614632 3.391114 21 (DLTG)--V 1.684978 2.665538 22 (DLTG)--V 1.684979 2.665538 23 (DLTU)--V 1.941287 2.953420 24 (DLTU)--V 1.941288 2.953420 25 (SGG)--V 2.096293 4.833145 26 (PIG)--V 2.470742 3.689420 27 (PIG)--V 2.470742 3.689420 28 (SGG)--V 3.305430 10.004800 29 (SGU)--V 3.444734 6.497829 30 (SGU)--V 3.963153 9.891977 Total kinetic energy from orbitals= 1.982525233291D+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: F2 Optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.69122 2 F 1 S Val( 2S) 1.94692 -1.25841 3 F 1 S Ryd( 3S) 0.00242 1.43212 4 F 1 S Ryd( 4S) 0.00000 3.39822 5 F 1 px Val( 2p) 1.99913 -0.45723 6 F 1 px Ryd( 3p) 0.00013 1.19106 7 F 1 py Val( 2p) 1.99913 -0.45723 8 F 1 py Ryd( 3p) 0.00013 1.19106 9 F 1 pz Val( 2p) 1.04717 -0.40358 10 F 1 pz Ryd( 3p) 0.00080 1.55364 11 F 1 dxy Ryd( 3d) 0.00000 1.81313 12 F 1 dxz Ryd( 3d) 0.00074 1.96732 13 F 1 dyz Ryd( 3d) 0.00074 1.96732 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81313 15 F 1 dz2 Ryd( 3d) 0.00270 2.33386 16 F 2 S Cor( 1S) 1.99999 -24.69122 17 F 2 S Val( 2S) 1.94692 -1.25841 18 F 2 S Ryd( 3S) 0.00242 1.43212 19 F 2 S Ryd( 4S) 0.00000 3.39822 20 F 2 px Val( 2p) 1.99913 -0.45723 21 F 2 px Ryd( 3p) 0.00013 1.19106 22 F 2 py Val( 2p) 1.99913 -0.45723 23 F 2 py Ryd( 3p) 0.00013 1.19106 24 F 2 pz Val( 2p) 1.04717 -0.40358 25 F 2 pz Ryd( 3p) 0.00080 1.55364 26 F 2 dxy Ryd( 3d) 0.00000 1.81313 27 F 2 dxz Ryd( 3d) 0.00074 1.96732 28 F 2 dyz Ryd( 3d) 0.00074 1.96732 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81313 30 F 2 dz2 Ryd( 3d) 0.00270 2.33386 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99234 0.00767 9.00000 F 2 0.00000 1.99999 6.99234 0.00767 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98468 0.01534 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98468 ( 99.8906% of 14) Natural Minimal Basis 17.98466 ( 99.9148% of 18) Natural Rydberg Basis 0.01534 ( 0.0852% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.05) F 2 [core]2S( 1.95)2p( 5.05) 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 17.99866 0.00134 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99867 ( 99.991% of 14) ================== ============================ Total Lewis 17.99866 ( 99.993% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00134 ( 0.007% of 18) ================== ============================ Total non-Lewis 0.00134 ( 0.007% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 5.48%)p17.20( 94.26%)d 0.05( 0.26%) 0.0000 -0.2290 0.0485 0.0000 0.0000 0.0000 0.0000 0.0000 0.9704 -0.0282 0.0000 0.0000 0.0000 0.0000 -0.0513 ( 50.00%) 0.7071* F 2 s( 5.48%)p17.20( 94.26%)d 0.05( 0.26%) 0.0000 -0.2290 0.0485 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9704 0.0282 0.0000 0.0000 0.0000 0.0000 -0.0513 2. (1.99999) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99993) LP ( 1) F 1 s( 94.73%)p 0.06( 5.27%)d 0.00( 0.00%) 0.0000 0.9733 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.2296 0.0010 0.0000 0.0000 0.0000 0.0000 0.0023 5. (1.99970) LP ( 2) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 0.0000 0.0000 0.0000 6. (1.99970) LP ( 3) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0067 0.0000 0.0000 0.0000 0.0000 -0.0155 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 94.73%)p 0.06( 5.27%)d 0.00( 0.00%) 0.0000 0.9733 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2296 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0023 8. (1.99970) LP ( 2) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 0.0000 0.0000 0.0000 9. (1.99970) LP ( 3) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0067 0.0000 0.0000 0.0000 0.0000 0.0155 0.0000 0.0000 10. (0.00030) RY*( 1) F 1 s( 0.00%)p 1.00( 13.55%)d 6.38( 86.45%) 0.0000 0.0000 0.0000 0.0000 0.0120 0.3680 0.0000 0.0000 0.0000 0.0000 0.0000 0.9298 0.0000 0.0000 0.0000 11. (0.00030) RY*( 2) F 1 s( 0.00%)p 1.00( 13.55%)d 6.38( 86.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0120 0.3680 0.0000 0.0000 0.0000 0.0000 0.9298 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 2.61%)p 1.62( 4.23%)d35.74( 93.17%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 86.47%)d 0.16( 13.53%) 14. (0.00000) RY*( 5) F 1 s( 0.12%)p99.99( 95.94%)d33.96( 3.94%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 97.75%)p 0.00( 0.30%)d 0.02( 1.95%) 17. (0.00000) RY*( 8) F 1 s( 99.32%)p 0.00( 0.00%)d 0.01( 0.68%) 18. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 86.47%)d 0.16( 13.53%) 20. (0.00030) RY*( 1) F 2 s( 0.00%)p 1.00( 13.55%)d 6.38( 86.45%) 0.0000 0.0000 0.0000 0.0000 -0.0120 -0.3680 0.0000 0.0000 0.0000 0.0000 0.0000 0.9298 0.0000 0.0000 0.0000 21. (0.00030) RY*( 2) F 2 s( 0.00%)p 1.00( 13.55%)d 6.38( 86.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0120 -0.3680 0.0000 0.0000 0.0000 0.0000 0.9298 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 2.61%)p 1.62( 4.23%)d35.74( 93.17%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 86.47%)d 0.16( 13.53%) 24. (0.00000) RY*( 5) F 2 s( 0.12%)p99.99( 95.94%)d33.96( 3.94%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 97.75%)p 0.00( 0.30%)d 0.02( 1.95%) 27. (0.00000) RY*( 8) F 2 s( 99.32%)p 0.00( 0.00%)d 0.01( 0.68%) 28. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 86.47%)d 0.16( 13.53%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 5.48%)p17.20( 94.26%)d 0.05( 0.26%) ( 50.00%) -0.7071* F 2 s( 5.48%)p17.20( 94.26%)d 0.05( 0.26%) 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 ======================================================================================== 5. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2) 1. BD ( 1) F 1 - F 2 2.00000 -0.80110 2. CR ( 1) F 1 1.99999 -24.69121 3. CR ( 1) F 2 1.99999 -24.69121 4. LP ( 1) F 1 1.99993 -1.21639 5. LP ( 2) F 1 1.99970 -0.45779 6. LP ( 3) F 1 1.99970 -0.45779 7. LP ( 1) F 2 1.99993 -1.21639 8. LP ( 2) F 2 1.99970 -0.45779 9. LP ( 3) F 2 1.99970 -0.45779 10. RY*( 1) F 1 0.00030 1.78578 11. RY*( 2) F 1 0.00030 1.78578 12. RY*( 3) F 1 0.00007 2.65928 13. RY*( 4) F 1 0.00000 1.37315 14. RY*( 5) F 1 0.00000 1.36656 15. RY*( 6) F 1 0.00000 1.81313 16. RY*( 7) F 1 0.00000 1.30572 17. RY*( 8) F 1 0.00000 3.37980 18. RY*( 9) F 1 0.00000 1.81313 19. RY*( 10) F 1 0.00000 1.37315 20. RY*( 1) F 2 0.00030 1.78578 21. RY*( 2) F 2 0.00030 1.78578 22. RY*( 3) F 2 0.00007 2.65928 23. RY*( 4) F 2 0.00000 1.37315 24. RY*( 5) F 2 0.00000 1.36656 25. RY*( 6) F 2 0.00000 1.81313 26. RY*( 7) F 2 0.00000 1.30572 27. RY*( 8) F 2 0.00000 3.37980 28. RY*( 9) F 2 0.00000 1.81313 29. RY*( 10) F 2 0.00000 1.37315 30. BD*( 1) F 1 - F 2 0.00000 -0.07714 ------------------------------- Total Lewis 17.99866 ( 99.9925%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00134 ( 0.0075%) ------------------------------- Total unit 1 18.00000 (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 9 0.000000000 0.000000000 -0.018943772 2 9 0.000000000 0.000000000 0.018943772 ------------------------------------------------------------------- Cartesian Forces: Max 0.018943772 RMS 0.010937192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018943772 RMS 0.018943772 Search for a local minimum. Step number 1 out of a maximum of 20 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 R1 0.49102 ITU= 0 Eigenvalues --- 0.49102 RFO step: Lambda=-7.29770551D-04 EMin= 4.91022747D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02723986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60782 0.01894 0.00000 0.03852 0.03852 2.64635 Item Value Threshold Converged? Maximum Force 0.018944 0.000450 NO RMS Force 0.018944 0.000300 NO Maximum Displacement 0.019261 0.001800 NO RMS Displacement 0.027240 0.001200 NO Predicted change in Energy=-3.654268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 -0.700193 2 9 0 0.000000 0.000000 0.700193 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.700193 2 9 0 0.000000 0.000000 -0.700193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.1290690 27.1290690 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 30.6082535286 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 30 RedAO= T EigKep= 9.78D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dmd216\1styearlab\Dmd_F2_optimisation_01198401.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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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) = -199.498247284 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0065 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 9 0.000000000 0.000000000 -0.002011679 2 9 0.000000000 0.000000000 0.002011679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011679 RMS 0.001161444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002011679 RMS 0.002011679 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.97D-04 DEPred=-3.65D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 5.0454D-01 1.1557D-01 Trust test= 1.09D+00 RLast= 3.85D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.43953 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.43953 RFO step: Lambda= 0.00000000D+00 EMin= 4.39532273D-01 Quartic linear search produced a step of 0.12727. Iteration 1 RMS(Cart)= 0.00346691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64635 0.00201 0.00490 0.00000 0.00490 2.65125 Item Value Threshold Converged? Maximum Force 0.002012 0.000450 NO RMS Force 0.002012 0.000300 NO Maximum Displacement 0.002451 0.001800 NO RMS Displacement 0.003467 0.001200 NO Predicted change in Energy=-4.580223D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 -0.701490 2 9 0 0.000000 0.000000 0.701490 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701490 2 9 0 0.000000 0.000000 -0.701490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0288221 27.0288221 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 30.5516496483 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 30 RedAO= T EigKep= 9.83D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dmd216\1styearlab\Dmd_F2_optimisation_01198401.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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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) = -199.498252200 A.U. after 6 cycles NFock= 6 Conv=0.48D-09 -V/T= 2.0066 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 9 0.000000000 0.000000000 0.000001193 2 9 0.000000000 0.000000000 -0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001193 RMS 0.000001193 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -4.92D-06 DEPred=-4.58D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-03 DXNew= 5.0454D-01 1.4709D-02 Trust test= 1.07D+00 RLast= 4.90D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.41054 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.41054 RFO step: Lambda= 0.00000000D+00 EMin= 4.10542642D-01 Quartic linear search produced a step of -0.00060. Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.97D-23 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.733633D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 -0.701490 2 9 0 0.000000 0.000000 0.701490 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701490 2 9 0 0.000000 0.000000 -0.701490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0288221 27.0288221 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 Alpha occ. eigenvalues -- -0.52329 -0.52329 -0.39193 -0.39193 Alpha virt. eigenvalues -- -0.12691 0.83923 0.96482 1.06241 1.06241 Alpha virt. eigenvalues -- 1.23810 1.24085 1.24085 1.54021 1.54021 Alpha virt. eigenvalues -- 1.60442 1.69303 1.69303 1.93381 1.93381 Alpha virt. eigenvalues -- 2.04275 2.44417 2.44417 3.30174 3.45592 Alpha virt. eigenvalues -- 3.93746 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 1 1 F 1S 0.70227 0.70229 -0.15827 -0.17460 -0.04636 2 2S 0.01427 0.01436 0.36460 0.39976 0.08165 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00065 -0.00037 -0.09299 0.04987 0.45987 6 3S 0.00891 0.00879 0.29281 0.41109 0.20527 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00014 0.00126 -0.03923 0.01499 0.26955 10 4XX -0.00527 -0.00511 0.00545 0.00597 -0.00433 11 4YY -0.00527 -0.00511 0.00545 0.00597 -0.00433 12 4ZZ -0.00506 -0.00629 0.03398 0.00823 -0.03726 13 4XY 0.00000 0.00000 0.00000 0.00000 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 F 1S 0.70227 -0.70229 -0.15827 0.17460 -0.04636 17 2S 0.01427 -0.01436 0.36460 -0.39976 0.08165 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00065 -0.00037 0.09299 0.04987 -0.45987 21 3S 0.00891 -0.00879 0.29281 -0.41109 0.20527 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00014 0.00126 0.03923 0.01499 -0.26955 25 4XX -0.00527 0.00511 0.00545 -0.00597 -0.00433 26 4YY -0.00527 0.00511 0.00545 -0.00597 -0.00433 27 4ZZ -0.00506 0.00629 0.03398 -0.00823 -0.03726 28 4XY 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.52329 -0.52329 -0.39193 -0.39193 -0.12691 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04430 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14651 3 2PX 0.46435 0.00000 0.00000 0.51434 0.00000 4 2PY 0.00000 0.46435 0.51434 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16226 7 3PX 0.30496 0.00000 0.00000 0.34187 0.00000 8 3PY 0.00000 0.30496 0.34187 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44886 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01966 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01966 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00193 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01822 0.00000 0.00000 0.00228 0.00000 15 4YZ 0.00000 -0.01822 0.00228 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04430 17 2S 0.00000 0.00000 0.00000 0.00000 0.14651 18 2PX 0.46435 0.00000 0.00000 -0.51434 0.00000 19 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15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 17 2S -0.00002 0.00203 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00121 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00121 20 2PZ 0.00011 0.00875 0.00000 0.00000 0.00000 21 3S -0.00044 -0.00068 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00268 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00268 24 3PZ 0.00080 0.01043 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00008 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00008 0.00000 0.00000 0.00000 27 4ZZ 0.00008 0.00231 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 16 17 18 19 20 16 2 F 1S 2.08818 17 2S -0.05432 0.59963 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44523 21 3S -0.03955 0.43995 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12823 25 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 27 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 3S 0.59405 22 3PX 0.00000 0.41975 23 3PY 0.00000 0.00000 0.41975 24 3PZ 0.00000 0.00000 0.00000 0.14884 25 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 26 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 27 4ZZ 0.00792 0.00000 0.00000 0.00000 0.00030 28 4XY 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00030 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Gross orbital populations: 1 1 1 F 1S 1.99372 2 2S 0.99593 3 2PX 1.27373 4 2PY 1.27373 5 2PZ 0.64241 6 3S 0.93419 7 3PX 0.72152 8 3PY 0.72152 9 3PZ 0.36917 10 4XX 0.00861 11 4YY 0.00861 12 4ZZ 0.04736 13 4XY 0.00000 14 4XZ 0.00475 15 4YZ 0.00475 16 2 F 1S 1.99372 17 2S 0.99593 18 2PX 1.27373 19 2PY 1.27373 20 2PZ 0.64241 21 3S 0.93419 22 3PX 0.72152 23 3PY 0.72152 24 3PZ 0.36917 25 4XX 0.00861 26 4YY 0.00861 27 4ZZ 0.04736 28 4XY 0.00000 29 4XZ 0.00475 30 4YZ 0.00475 Condensed to atoms (all electrons): 1 2 1 F 8.928522 0.071478 2 F 0.071478 8.928522 Mulliken charges: 1 1 F 0.000000 2 F 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Electronic spatial extent (au): = 51.5950 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= -9.2342 YY= -9.2342 ZZ= -8.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2834 YY= -0.2834 ZZ= 0.5669 XY= 0.0000 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= -4.7707 YYYY= -4.7707 ZZZZ= -27.4825 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5902 XXZZ= -6.0774 YYZZ= -6.0774 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.055164964827D+01 E-N=-5.373731010183D+02 KE= 1.982000147360D+02 Symmetry AG KE= 8.804414518206D+01 Symmetry B1G KE= 9.528125586141D-35 Symmetry B2G KE= 7.415381606636D+00 Symmetry B3G KE= 7.415381606636D+00 Symmetry AU KE= 1.569932122432D-34 Symmetry B1U KE= 8.303460517396D+01 Symmetry B2U KE= 6.145250583369D+00 Symmetry B3U KE= 6.145250583369D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797312 37.090222 2 (SGU)--O -24.797241 37.091578 3 (SGG)--O -1.336511 3.616886 4 (SGU)--O -1.090514 4.425724 5 (SGG)--O -0.587500 3.314965 6 (PIU)--O -0.523288 3.072625 7 (PIU)--O -0.523288 3.072625 8 (PIG)--O -0.391927 3.707691 9 (PIG)--O -0.391927 3.707691 10 (SGU)--V -0.126906 4.524150 11 (SGG)--V 0.839226 2.179888 12 (SGU)--V 0.964821 3.323652 13 (PIU)--V 1.062415 4.654707 14 (PIU)--V 1.062415 4.654707 15 (SGG)--V 1.238098 3.967976 16 (PIG)--V 1.240853 4.324247 17 (PIG)--V 1.240853 4.324247 18 (PIU)--V 1.540214 2.570033 19 (PIU)--V 1.540214 2.570033 20 (SGU)--V 1.604418 3.387863 21 (DLTG)--V 1.693033 2.672468 22 (DLTG)--V 1.693034 2.672468 23 (DLTU)--V 1.933810 2.943843 24 (DLTU)--V 1.933810 2.943843 25 (SGG)--V 2.042753 4.717846 26 (PIG)--V 2.444175 3.665484 27 (PIG)--V 2.444175 3.665484 28 (SGG)--V 3.301740 9.969938 29 (SGU)--V 3.455915 6.515324 30 (SGU)--V 3.937460 9.868731 Total kinetic energy from orbitals= 1.982000147360D+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: F2 Optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.69725 2 F 1 S Val( 2S) 1.95214 -1.25741 3 F 1 S Ryd( 3S) 0.00211 1.41038 4 F 1 S Ryd( 4S) 0.00000 3.39966 5 F 1 px Val( 2p) 1.99925 -0.45684 6 F 1 px Ryd( 3p) 0.00010 1.18885 7 F 1 py Val( 2p) 1.99925 -0.45684 8 F 1 py Ryd( 3p) 0.00010 1.18885 9 F 1 pz Val( 2p) 1.04266 -0.40409 10 F 1 pz Ryd( 3p) 0.00069 1.55320 11 F 1 dxy Ryd( 3d) 0.00000 1.81342 12 F 1 dxz Ryd( 3d) 0.00065 1.95421 13 F 1 dyz Ryd( 3d) 0.00065 1.95421 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00241 2.31973 16 F 2 S Cor( 1S) 1.99999 -24.69725 17 F 2 S Val( 2S) 1.95214 -1.25741 18 F 2 S Ryd( 3S) 0.00211 1.41038 19 F 2 S Ryd( 4S) 0.00000 3.39966 20 F 2 px Val( 2p) 1.99925 -0.45684 21 F 2 px Ryd( 3p) 0.00010 1.18885 22 F 2 py Val( 2p) 1.99925 -0.45684 23 F 2 py Ryd( 3p) 0.00010 1.18885 24 F 2 pz Val( 2p) 1.04266 -0.40409 25 F 2 pz Ryd( 3p) 0.00069 1.55320 26 F 2 dxy Ryd( 3d) 0.00000 1.81342 27 F 2 dxz Ryd( 3d) 0.00065 1.95421 28 F 2 dyz Ryd( 3d) 0.00065 1.95421 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00241 2.31973 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99329 0.00671 9.00000 F 2 0.00000 1.99999 6.99329 0.00671 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98659 0.01343 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98659 ( 99.9042% of 14) Natural Minimal Basis 17.98657 ( 99.9254% of 18) Natural Rydberg Basis 0.01343 ( 0.0746% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.04) F 2 [core]2S( 1.95)2p( 5.04) 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 17.99886 0.00114 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99888 ( 99.992% of 14) ================== ============================ Total Lewis 17.99886 ( 99.994% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00114 ( 0.006% of 18) ================== ============================ Total non-Lewis 0.00114 ( 0.006% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9735 0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 2. (1.99999) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99993) LP ( 1) F 1 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2180 0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 5. (1.99975) LP ( 2) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0000 6. (1.99975) LP ( 3) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2180 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 8. (1.99975) LP ( 2) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 0.0000 9. (1.99975) LP ( 3) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 10. (0.00025) RY*( 1) F 1 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 11. (0.00025) RY*( 2) F 1 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 1.29%)p 2.88( 3.70%)d73.94( 95.01%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d64.94( 3.48%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 98.99%)p 0.00( 0.24%)d 0.01( 0.77%) 17. (0.00000) RY*( 8) F 1 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 18. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 21. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 1.29%)p 2.88( 3.70%)d73.94( 95.01%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d64.94( 3.48%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 98.99%)p 0.00( 0.24%)d 0.01( 0.77%) 27. (0.00000) RY*( 8) F 2 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 28. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 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 ======================================================================================== 5. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2) 1. BD ( 1) F 1 - F 2 2.00000 -0.77575 2. CR ( 1) F 1 1.99999 -24.69725 3. CR ( 1) F 2 1.99999 -24.69725 4. LP ( 1) F 1 1.99993 -1.21922 5. LP ( 2) F 1 1.99975 -0.45733 6. LP ( 3) F 1 1.99975 -0.45733 7. LP ( 1) F 2 1.99993 -1.21922 8. LP ( 2) F 2 1.99975 -0.45733 9. LP ( 3) F 2 1.99975 -0.45733 10. RY*( 1) F 1 0.00025 1.81588 11. RY*( 2) F 1 0.00025 1.81588 12. RY*( 3) F 1 0.00007 2.58020 13. RY*( 4) F 1 0.00000 1.32767 14. RY*( 5) F 1 0.00000 1.38530 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32738 17. RY*( 8) F 1 0.00000 3.38452 18. RY*( 9) F 1 0.00000 1.81342 19. RY*( 10) F 1 0.00000 1.32767 20. RY*( 1) F 2 0.00025 1.81588 21. RY*( 2) F 2 0.00025 1.81588 22. RY*( 3) F 2 0.00007 2.58020 23. RY*( 4) F 2 0.00000 1.32767 24. RY*( 5) F 2 0.00000 1.38530 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32738 27. RY*( 8) F 2 0.00000 3.38452 28. RY*( 9) F 2 0.00000 1.81342 29. RY*( 10) F 2 0.00000 1.32767 30. BD*( 1) F 1 - F 2 0.00000 -0.09768 ------------------------------- Total Lewis 17.99886 ( 99.9937%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00114 ( 0.0063%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-139|FOpt|RB3LYP|6-31G(d,p)|F2|DMD216|09-Mar -2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||F2 Optimisation||0,1|F,0.,0.,-0.7014900077|F, 0.,0.,0.7014900077||Version=EM64W-G09RevD.01|State=1-SGG|HF=-199.49825 22|RMSD=4.758e-010|RMSF=6.889e-007|Dipole=0.,0.,0.|Quadrupole=-0.21072 91,-0.2107291,0.4214582,0.,0.,0.|PG=D*H [C*(F1.F1)]||@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 11:12:15 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\dmd216\1styearlab\Dmd_F2_optimisation_01198401.chk" --------------- F2 Optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,0.,0.,-0.7014900077 F,0,0.,0.,0.7014900077 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 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 9 0 0.000000 0.000000 -0.701490 2 9 0 0.000000 0.000000 0.701490 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701490 2 9 0 0.000000 0.000000 -0.701490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0288221 27.0288221 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 30.5516496483 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 30 RedAO= T EigKep= 9.83D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dmd216\1styearlab\Dmd_F2_optimisation_01198401.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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -199.498252200 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 9 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 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=971154. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 3.15D-15 1.67D-08 XBig12= 9.07D+00 2.96D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.15D-15 1.67D-08 XBig12= 3.30D+00 8.10D-01. 6 vectors produced by pass 2 Test12= 3.15D-15 1.67D-08 XBig12= 1.10D-01 2.04D-01. 6 vectors produced by pass 3 Test12= 3.15D-15 1.67D-08 XBig12= 8.58D-04 1.36D-02. 6 vectors produced by pass 4 Test12= 3.15D-15 1.67D-08 XBig12= 1.40D-06 4.56D-04. 4 vectors produced by pass 5 Test12= 3.15D-15 1.67D-08 XBig12= 1.79D-10 5.45D-06. 1 vectors produced by pass 6 Test12= 3.15D-15 1.67D-08 XBig12= 8.91D-14 1.25D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 5.27 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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 Alpha occ. eigenvalues -- -0.52329 -0.52329 -0.39193 -0.39193 Alpha virt. eigenvalues -- -0.12691 0.83923 0.96482 1.06241 1.06241 Alpha virt. eigenvalues -- 1.23810 1.24085 1.24085 1.54021 1.54021 Alpha virt. eigenvalues -- 1.60442 1.69303 1.69303 1.93381 1.93381 Alpha virt. eigenvalues -- 2.04275 2.44417 2.44417 3.30174 3.45592 Alpha virt. eigenvalues -- 3.93746 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 1 1 F 1S 0.70227 0.70229 -0.15827 -0.17460 -0.04636 2 2S 0.01427 0.01436 0.36460 0.39976 0.08165 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00065 -0.00037 -0.09299 0.04987 0.45987 6 3S 0.00891 0.00879 0.29281 0.41109 0.20527 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00014 0.00126 -0.03923 0.01499 0.26955 10 4XX -0.00527 -0.00511 0.00545 0.00597 -0.00433 11 4YY -0.00527 -0.00511 0.00545 0.00597 -0.00433 12 4ZZ -0.00506 -0.00629 0.03398 0.00823 -0.03726 13 4XY 0.00000 0.00000 0.00000 0.00000 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 F 1S 0.70227 -0.70229 -0.15827 0.17460 -0.04636 17 2S 0.01427 -0.01436 0.36460 -0.39976 0.08165 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00065 -0.00037 0.09299 0.04987 -0.45987 21 3S 0.00891 -0.00879 0.29281 -0.41109 0.20527 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00014 0.00126 0.03923 0.01499 -0.26955 25 4XX -0.00527 0.00511 0.00545 -0.00597 -0.00433 26 4YY -0.00527 0.00511 0.00545 -0.00597 -0.00433 27 4ZZ -0.00506 0.00629 0.03398 -0.00823 -0.03726 28 4XY 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.52329 -0.52329 -0.39193 -0.39193 -0.12691 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04430 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14651 3 2PX 0.00000 0.46435 0.51434 0.00000 0.00000 4 2PY 0.46435 0.00000 0.00000 0.51434 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16226 7 3PX 0.00000 0.30496 0.34187 0.00000 0.00000 8 3PY 0.30496 0.00000 0.00000 0.34187 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44886 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01966 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01966 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00193 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01822 0.00228 0.00000 0.00000 15 4YZ -0.01822 0.00000 0.00000 0.00228 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04430 17 2S 0.00000 0.00000 0.00000 0.00000 0.14651 18 2PX 0.00000 0.46435 -0.51434 0.00000 0.00000 19 2PY 0.46435 0.00000 0.00000 -0.51434 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 21 3S 0.00000 0.00000 0.00000 0.00000 0.16226 22 3PX 0.00000 0.30496 -0.34187 0.00000 0.00000 23 3PY 0.30496 0.00000 0.00000 -0.34187 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.44886 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01966 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01966 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00193 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01822 0.00228 0.00000 0.00000 30 4YZ 0.01822 0.00000 0.00000 0.00228 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83923 0.96482 1.06241 1.06241 1.23810 1 1 F 1S -0.06026 -0.03385 0.00000 0.00000 0.00858 2 2S -1.27692 -0.83906 0.00000 0.00000 0.04866 3 2PX 0.00000 0.00000 0.00000 0.66521 0.00000 4 2PY 0.00000 0.00000 0.66521 0.00000 0.00000 5 2PZ -0.07761 -0.47218 0.00000 0.00000 -0.58049 6 3S 2.33543 1.44622 0.00000 0.00000 0.00420 7 3PX 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.04770 0.00000 30 4YZ 0.00000 0.00000 -0.04770 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.24085 1.24085 1.54021 1.54021 1.60442 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07356 2 2S 0.00000 0.00000 0.00000 0.00000 -1.13962 3 2PX -0.63333 0.00000 -0.06223 0.00000 0.00000 4 2PY 0.00000 -0.63333 0.00000 -0.06223 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36904 6 3S 0.00000 0.00000 0.00000 0.00000 2.72465 7 3PX 0.86945 0.00000 0.17311 0.00000 0.00000 8 3PY 0.00000 0.86945 0.00000 0.17311 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17811 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.29443 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.29443 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.67263 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.10297 0.00000 0.63249 0.00000 0.00000 15 4YZ 0.00000 0.10297 0.00000 0.63249 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.07356 17 2S 0.00000 0.00000 0.00000 0.00000 1.13962 18 2PX 0.63333 0.00000 -0.06223 0.00000 0.00000 19 2PY 0.00000 0.63333 0.00000 -0.06223 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36904 21 3S 0.00000 0.00000 0.00000 0.00000 -2.72465 22 3PX -0.86945 0.00000 0.17311 0.00000 0.00000 23 3PY 0.00000 -0.86945 0.00000 0.17311 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17811 25 4XX 0.00000 0.00000 0.00000 0.00000 0.29443 26 4YY 0.00000 0.00000 0.00000 0.00000 0.29443 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.67263 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.10297 0.00000 -0.63249 0.00000 0.00000 30 4YZ 0.00000 0.10297 0.00000 -0.63249 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.69303 1.69303 1.93381 1.93381 2.04275 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03400 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36226 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 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0.00260 0.00028 27 4ZZ 0.01117 0.00000 0.00000 0.02252 0.00091 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00956 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00956 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00091 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08818 2 2S -0.05432 0.59963 3 2PX 0.00000 0.00000 0.96034 4 2PY 0.00000 0.00000 0.00000 0.96034 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44523 6 3S -0.03955 0.43995 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12823 10 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 12 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00045 0.00000 0.00000 0.00073 18 2PX 0.00000 0.00000 -0.00047 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00047 0.00000 20 2PZ 0.00000 0.00073 0.00000 0.00000 0.01822 21 3S 0.00048 -0.00878 0.00000 0.00000 -0.00973 22 3PX 0.00000 0.00000 -0.00450 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00450 0.00000 24 3PZ 0.00041 -0.00090 0.00000 0.00000 0.05075 25 4XX 0.00000 -0.00002 0.00000 0.00000 0.00011 26 4YY 0.00000 -0.00002 0.00000 0.00000 0.00011 27 4ZZ -0.00005 0.00203 0.00000 0.00000 0.00875 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00121 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00121 0.00000 6 7 8 9 10 6 3S 0.59405 7 3PX 0.00000 0.41975 8 3PY 0.00000 0.00000 0.41975 9 3PZ 0.00000 0.00000 0.00000 0.14884 10 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 11 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 12 4ZZ 0.00792 0.00000 0.00000 0.00000 0.00030 13 4XY 0.00000 0.00000 0.00000 0.00000 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 F 1S 0.00048 0.00000 0.00000 0.00041 0.00000 17 2S -0.00878 0.00000 0.00000 -0.00090 -0.00002 18 2PX 0.00000 -0.00450 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00450 0.00000 0.00000 20 2PZ -0.00973 0.00000 0.00000 0.05075 0.00011 21 3S -0.02335 0.00000 0.00000 -0.03395 -0.00044 22 3PX 0.00000 -0.01356 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01356 0.00000 0.00000 24 3PZ -0.03395 0.00000 0.00000 0.06376 0.00080 25 4XX -0.00044 0.00000 0.00000 0.00080 0.00000 26 4YY -0.00044 0.00000 0.00000 0.00080 0.00000 27 4ZZ -0.00068 0.00000 0.00000 0.01043 0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00268 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00268 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00030 0.00535 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 17 2S -0.00002 0.00203 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00121 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00121 20 2PZ 0.00011 0.00875 0.00000 0.00000 0.00000 21 3S -0.00044 -0.00068 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00268 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00268 24 3PZ 0.00080 0.01043 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00008 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00008 0.00000 0.00000 0.00000 27 4ZZ 0.00008 0.00231 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 16 17 18 19 20 16 2 F 1S 2.08818 17 2S -0.05432 0.59963 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44523 21 3S -0.03955 0.43995 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12823 25 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 27 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 3S 0.59405 22 3PX 0.00000 0.41975 23 3PY 0.00000 0.00000 0.41975 24 3PZ 0.00000 0.00000 0.00000 0.14884 25 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 26 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 27 4ZZ 0.00792 0.00000 0.00000 0.00000 0.00030 28 4XY 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00030 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Gross orbital populations: 1 1 1 F 1S 1.99372 2 2S 0.99593 3 2PX 1.27373 4 2PY 1.27373 5 2PZ 0.64241 6 3S 0.93419 7 3PX 0.72152 8 3PY 0.72152 9 3PZ 0.36917 10 4XX 0.00861 11 4YY 0.00861 12 4ZZ 0.04736 13 4XY 0.00000 14 4XZ 0.00475 15 4YZ 0.00475 16 2 F 1S 1.99372 17 2S 0.99593 18 2PX 1.27373 19 2PY 1.27373 20 2PZ 0.64241 21 3S 0.93419 22 3PX 0.72152 23 3PY 0.72152 24 3PZ 0.36917 25 4XX 0.00861 26 4YY 0.00861 27 4ZZ 0.04736 28 4XY 0.00000 29 4XZ 0.00475 30 4YZ 0.00475 Condensed to atoms (all electrons): 1 2 1 F 8.928522 0.071478 2 F 0.071478 8.928522 Mulliken charges: 1 1 F 0.000000 2 F 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 APT charges: 1 1 F 0.000000 2 F 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Electronic spatial extent (au): = 51.5950 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= -9.2342 YY= -9.2342 ZZ= -8.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2834 YY= -0.2834 ZZ= 0.5669 XY= 0.0000 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= -4.7707 YYYY= -4.7707 ZZZZ= -27.4825 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5902 XXZZ= -6.0774 YYZZ= -6.0774 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.055164964827D+01 E-N=-5.373731010183D+02 KE= 1.982000147360D+02 Symmetry AG KE= 8.804414518206D+01 Symmetry B1G KE= 9.528125586140D-35 Symmetry B2G KE= 7.415381606636D+00 Symmetry B3G KE= 7.415381606636D+00 Symmetry AU KE= 1.569932122432D-34 Symmetry B1U KE= 8.303460517396D+01 Symmetry B2U KE= 6.145250583369D+00 Symmetry B3U KE= 6.145250583369D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797312 37.090222 2 (SGU)--O -24.797241 37.091578 3 (SGG)--O -1.336511 3.616886 4 (SGU)--O -1.090514 4.425724 5 (SGG)--O -0.587500 3.314965 6 (PIU)--O -0.523288 3.072625 7 (PIU)--O -0.523288 3.072625 8 (PIG)--O -0.391927 3.707691 9 (PIG)--O -0.391927 3.707691 10 (SGU)--V -0.126906 4.524150 11 (SGG)--V 0.839226 2.179888 12 (SGU)--V 0.964821 3.323652 13 (PIU)--V 1.062415 4.654707 14 (PIU)--V 1.062415 4.654707 15 (SGG)--V 1.238098 3.967976 16 (PIG)--V 1.240853 4.324247 17 (PIG)--V 1.240853 4.324247 18 (PIU)--V 1.540214 2.570033 19 (PIU)--V 1.540214 2.570033 20 (SGU)--V 1.604418 3.387863 21 (DLTG)--V 1.693033 2.672468 22 (DLTG)--V 1.693034 2.672468 23 (DLTU)--V 1.933810 2.943843 24 (DLTU)--V 1.933810 2.943843 25 (SGG)--V 2.042753 4.717846 26 (PIG)--V 2.444175 3.665484 27 (PIG)--V 2.444175 3.665484 28 (SGG)--V 3.301740 9.969938 29 (SGU)--V 3.455915 6.515324 30 (SGU)--V 3.937460 9.868731 Total kinetic energy from orbitals= 1.982000147360D+02 Exact polarizability: 3.000 0.000 3.000 0.000 0.000 9.824 Approx polarizability: 3.560 0.000 3.560 0.000 0.000 18.680 ******************************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: F2 Optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.69725 2 F 1 S Val( 2S) 1.95214 -1.25741 3 F 1 S Ryd( 3S) 0.00211 1.41038 4 F 1 S Ryd( 4S) 0.00000 3.39966 5 F 1 px Val( 2p) 1.99925 -0.45684 6 F 1 px Ryd( 3p) 0.00010 1.18885 7 F 1 py Val( 2p) 1.99925 -0.45684 8 F 1 py Ryd( 3p) 0.00010 1.18885 9 F 1 pz Val( 2p) 1.04266 -0.40409 10 F 1 pz Ryd( 3p) 0.00069 1.55320 11 F 1 dxy Ryd( 3d) 0.00000 1.81342 12 F 1 dxz Ryd( 3d) 0.00065 1.95421 13 F 1 dyz Ryd( 3d) 0.00065 1.95421 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00241 2.31973 16 F 2 S Cor( 1S) 1.99999 -24.69725 17 F 2 S Val( 2S) 1.95214 -1.25741 18 F 2 S Ryd( 3S) 0.00211 1.41038 19 F 2 S Ryd( 4S) 0.00000 3.39966 20 F 2 px Val( 2p) 1.99925 -0.45684 21 F 2 px Ryd( 3p) 0.00010 1.18885 22 F 2 py Val( 2p) 1.99925 -0.45684 23 F 2 py Ryd( 3p) 0.00010 1.18885 24 F 2 pz Val( 2p) 1.04266 -0.40409 25 F 2 pz Ryd( 3p) 0.00069 1.55320 26 F 2 dxy Ryd( 3d) 0.00000 1.81342 27 F 2 dxz Ryd( 3d) 0.00065 1.95421 28 F 2 dyz Ryd( 3d) 0.00065 1.95421 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00241 2.31973 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99329 0.00671 9.00000 F 2 0.00000 1.99999 6.99329 0.00671 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98659 0.01343 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98659 ( 99.9042% of 14) Natural Minimal Basis 17.98657 ( 99.9254% of 18) Natural Rydberg Basis 0.01343 ( 0.0746% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.04) F 2 [core]2S( 1.95)2p( 5.04) 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 17.99886 0.00114 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99888 ( 99.992% of 14) ================== ============================ Total Lewis 17.99886 ( 99.994% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00114 ( 0.006% of 18) ================== ============================ Total non-Lewis 0.00114 ( 0.006% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9735 0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 2. (1.99999) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99993) LP ( 1) F 1 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2180 0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 5. (1.99975) LP ( 2) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0000 6. (1.99975) LP ( 3) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2180 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 8. (1.99975) LP ( 2) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 0.0000 9. (1.99975) LP ( 3) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 10. (0.00025) RY*( 1) F 1 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 11. (0.00025) RY*( 2) F 1 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 1.29%)p 2.88( 3.70%)d73.94( 95.01%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d64.94( 3.48%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 98.99%)p 0.00( 0.24%)d 0.01( 0.77%) 17. (0.00000) RY*( 8) F 1 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 18. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 21. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 1.29%)p 2.88( 3.70%)d73.94( 95.01%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d64.94( 3.48%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 98.99%)p 0.00( 0.24%)d 0.01( 0.77%) 27. (0.00000) RY*( 8) F 2 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 28. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 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 ======================================================================================== 5. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2) 1. BD ( 1) F 1 - F 2 2.00000 -0.77575 2. CR ( 1) F 1 1.99999 -24.69725 3. CR ( 1) F 2 1.99999 -24.69725 4. LP ( 1) F 1 1.99993 -1.21922 5. LP ( 2) F 1 1.99975 -0.45733 6. LP ( 3) F 1 1.99975 -0.45733 7. LP ( 1) F 2 1.99993 -1.21922 8. LP ( 2) F 2 1.99975 -0.45733 9. LP ( 3) F 2 1.99975 -0.45733 10. RY*( 1) F 1 0.00025 1.81588 11. RY*( 2) F 1 0.00025 1.81588 12. RY*( 3) F 1 0.00007 2.58020 13. RY*( 4) F 1 0.00000 1.32767 14. RY*( 5) F 1 0.00000 1.38530 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32738 17. RY*( 8) F 1 0.00000 3.38452 18. RY*( 9) F 1 0.00000 1.81342 19. RY*( 10) F 1 0.00000 1.32767 20. RY*( 1) F 2 0.00025 1.81588 21. RY*( 2) F 2 0.00025 1.81588 22. RY*( 3) F 2 0.00007 2.58020 23. RY*( 4) F 2 0.00000 1.32767 24. RY*( 5) F 2 0.00000 1.38530 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32738 27. RY*( 8) F 2 0.00000 3.38452 28. RY*( 9) F 2 0.00000 1.81342 29. RY*( 10) F 2 0.00000 1.32767 30. BD*( 1) F 1 - F 2 0.00000 -0.09768 ------------------------------- Total Lewis 17.99886 ( 99.9937%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00114 ( 0.0063%) ------------------------------- Total unit 1 18.00000 (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 --- -5.1938 -5.1938 -0.0027 -0.0027 -0.0024 1064.5567 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 1064.5567 Red. masses -- 18.9984 Frc consts -- 12.6854 IR Inten -- 0.0000 Atom AN X Y Z 1 9 0.00 0.00 0.71 2 9 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Atom 2 has atomic number 9 and mass 18.99840 Molecular mass: 37.99681 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 66.77099 66.77099 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 1.29718 Rotational constant (GHZ): 27.028822 Zero-point vibrational energy 6367.5 (Joules/Mol) 1.52186 (Kcal/Mol) Vibrational temperatures: 1531.66 (Kelvin) Zero-point correction= 0.002425 (Hartree/Particle) Thermal correction to Energy= 0.004814 Thermal correction to Enthalpy= 0.005759 Thermal correction to Gibbs Free Energy= -0.017200 Sum of electronic and zero-point Energies= -199.495827 Sum of electronic and thermal Energies= -199.493438 Sum of electronic and thermal Enthalpies= -199.492494 Sum of electronic and thermal Free Energies= -199.515452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.021 5.280 48.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.834 Rotational 0.592 1.987 11.415 Vibrational 1.540 0.312 0.072 Q Log10(Q) Ln(Q) Total Bot 0.815661D+08 7.911510 18.216925 Total V=0 0.106424D+10 9.027040 20.785528 Vib (Bot) 0.770954D-01 -1.112971 -2.562711 Vib (V=0) 0.100591D+01 0.002559 0.005891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.920610D+07 6.964076 16.035377 Rotational 0.114923D+03 2.060405 4.744259 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 0.000001193 2 9 0.000000000 0.000000000 -0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000689 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001193 RMS 0.000001193 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 R1 0.40740 ITU= 0 Eigenvalues --- 0.40740 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.97D-23 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.747692D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d,p)|F2|DMD216|09-Mar -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||F2 Optimisation||0,1|F,0.,0.,-0.7014900077|F,0.,0.,0.701490 0077||Version=EM64W-G09RevD.01|State=1-SGG|HF=-199.4982522|RMSD=0.000e +000|RMSF=6.890e-007|ZeroPoint=0.0024252|Thermal=0.0048144|Dipole=0.,0 .,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. |Polar=3.0000455,0.,3.0000455,0.,0.,9.8239436|PG=D*H [C*(F1.F1)]|NImag =0||-0.00000970,0.,-0.00000970,0.,0.,0.40739544,0.00000970,0.,0.,-0.00 000970,0.,0.00000970,0.,0.,-0.00000970,0.,0.,-0.40739544,0.,0.,0.40739 544||0.,0.,-0.00000119,0.,0.,0.00000119|||@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 11:12:24 2017.