Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6476. 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 02-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\aa12116\1styearlab\Amin_F2_opt.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 opt ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F 0. 0. 0.75 F 0. 0. -0.75 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 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 0.750000 2 9 0 0.000000 0.000000 -0.750000 --------------------------------------------------------------------- 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 0.750000 2 9 0 0.000000 0.000000 -0.750000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 23.6454494 23.6454494 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 28.5755692639 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= 1.20D-02 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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (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) = -199.492580226 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.80271 -24.80267 -1.29526 -1.11188 -0.56852 Alpha occ. eigenvalues -- -0.50620 -0.50620 -0.40560 -0.40560 Alpha virt. eigenvalues -- -0.18448 0.83868 0.97809 1.04753 1.04753 Alpha virt. eigenvalues -- 1.23632 1.23632 1.25074 1.55128 1.55128 Alpha virt. eigenvalues -- 1.56631 1.72395 1.72396 1.84458 1.90568 Alpha virt. eigenvalues -- 1.90568 2.33503 2.33503 3.28817 3.43383 Alpha virt. eigenvalues -- 3.83257 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.80271 -24.80267 -1.29526 -1.11188 -0.56852 1 1 F 1S 0.70230 0.70228 -0.16052 -0.17452 -0.03949 2 2S 0.01418 0.01430 0.36843 0.39982 0.07341 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 -0.00046 -0.00039 -0.07189 0.03812 0.45896 6 3S 0.00888 0.00920 0.31352 0.40011 0.16675 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 0.00009 0.00090 -0.03250 0.01189 0.27850 10 4XX -0.00527 -0.00516 0.00536 0.00572 -0.00305 11 4YY -0.00527 -0.00516 0.00536 0.00572 -0.00305 12 4ZZ -0.00498 -0.00619 0.02831 0.01026 -0.03123 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 0.70230 -0.70228 -0.16052 0.17452 -0.03949 17 2S 0.01418 -0.01430 0.36843 -0.39982 0.07341 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 0.00046 -0.00039 0.07189 0.03812 -0.45896 21 3S 0.00888 -0.00920 0.31352 -0.40011 0.16675 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 -0.00009 0.00090 0.03250 0.01189 -0.27850 25 4XX -0.00527 0.00516 0.00536 -0.00572 -0.00305 26 4YY -0.00527 0.00516 0.00536 -0.00572 -0.00305 27 4ZZ -0.00498 0.00619 0.02831 -0.01026 -0.03123 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 -- -0.50620 -0.50620 -0.40560 -0.40560 -0.18448 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03585 2 2S 0.00000 0.00000 0.00000 0.00000 -0.12416 3 2PX 0.46739 0.00000 0.51061 0.00000 0.00000 4 2PY 0.00000 0.46739 0.00000 0.51061 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54216 6 3S 0.00000 0.00000 0.00000 0.00000 -0.10263 7 3PX 0.31057 0.00000 0.33490 0.00000 0.00000 8 3PY 0.00000 0.31057 0.00000 0.33490 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.41310 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01846 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01846 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00016 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01446 0.00000 0.00215 0.00000 0.00000 15 4YZ 0.00000 -0.01446 0.00000 0.00215 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.03585 17 2S 0.00000 0.00000 0.00000 0.00000 0.12416 18 2PX 0.46739 0.00000 -0.51061 0.00000 0.00000 19 2PY 0.00000 0.46739 0.00000 -0.51061 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54216 21 3S 0.00000 0.00000 0.00000 0.00000 0.10263 22 3PX 0.31057 0.00000 -0.33490 0.00000 0.00000 23 3PY 0.00000 0.31057 0.00000 -0.33490 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.41310 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01846 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01846 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00016 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01446 0.00000 0.00215 0.00000 0.00000 30 4YZ 0.00000 0.01446 0.00000 0.00215 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (PIG)--V Eigenvalues -- 0.83868 0.97809 1.04753 1.04753 1.23632 1 1 F 1S -0.05861 -0.04032 0.00000 0.00000 0.00000 2 2S -1.28268 -0.93551 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.65677 -0.63462 4 2PY 0.00000 0.00000 0.65677 0.00000 0.00000 5 2PZ -0.06522 -0.45437 0.00000 0.00000 0.00000 6 3S 2.35756 1.72210 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.64219 0.84388 8 3PY 0.00000 0.00000 -0.64219 0.00000 0.00000 9 3PZ 0.12789 0.59614 0.00000 0.00000 0.00000 10 4XX -0.55627 -0.39910 0.00000 0.00000 0.00000 11 4YY -0.55627 -0.39910 0.00000 0.00000 0.00000 12 4ZZ -0.66151 -0.49839 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 0.07596 0.11174 15 4YZ 0.00000 0.00000 0.07596 0.00000 0.00000 16 2 F 1S -0.05861 0.04032 0.00000 0.00000 0.00000 17 2S -1.28268 0.93551 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.65677 0.63462 19 2PY 0.00000 0.00000 0.65677 0.00000 0.00000 20 2PZ 0.06522 -0.45437 0.00000 0.00000 0.00000 21 3S 2.35756 -1.72210 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.64219 -0.84388 23 3PY 0.00000 0.00000 -0.64219 0.00000 0.00000 24 3PZ -0.12789 0.59614 0.00000 0.00000 0.00000 25 4XX -0.55627 0.39910 0.00000 0.00000 0.00000 26 4YY -0.55627 0.39910 0.00000 0.00000 0.00000 27 4ZZ -0.66151 0.49839 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 -0.07596 0.11174 30 4YZ 0.00000 0.00000 -0.07596 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.23632 1.25074 1.55128 1.55128 1.56631 1 1 F 1S 0.00000 0.00441 0.00000 0.00000 -0.06804 2 2S 0.00000 0.07902 0.00000 0.00000 -1.03638 3 2PX 0.00000 0.00000 0.00000 -0.09984 0.00000 4 2PY -0.63462 0.00000 -0.09984 0.00000 0.00000 5 2PZ 0.00000 -0.61517 0.00000 0.00000 0.38986 6 3S 0.00000 -0.04356 0.00000 0.00000 2.37159 7 3PX 0.00000 0.00000 0.00000 0.19043 0.00000 8 3PY 0.84388 0.00000 0.19043 0.00000 0.00000 9 3PZ 0.00000 0.64605 0.00000 0.00000 -1.05089 10 4XX 0.00000 -0.08609 0.00000 0.00000 -0.25685 11 4YY 0.00000 -0.08609 0.00000 0.00000 -0.25685 12 4ZZ 0.00000 0.30858 0.00000 0.00000 -0.67264 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.64327 0.00000 15 4YZ 0.11174 0.00000 0.64327 0.00000 0.00000 16 2 F 1S 0.00000 0.00441 0.00000 0.00000 0.06804 17 2S 0.00000 0.07902 0.00000 0.00000 1.03638 18 2PX 0.00000 0.00000 0.00000 -0.09984 0.00000 19 2PY 0.63462 0.00000 -0.09984 0.00000 0.00000 20 2PZ 0.00000 0.61517 0.00000 0.00000 0.38986 21 3S 0.00000 -0.04356 0.00000 0.00000 -2.37159 22 3PX 0.00000 0.00000 0.00000 0.19043 0.00000 23 3PY -0.84388 0.00000 0.19043 0.00000 0.00000 24 3PZ 0.00000 -0.64605 0.00000 0.00000 -1.05089 25 4XX 0.00000 -0.08609 0.00000 0.00000 0.25685 26 4YY 0.00000 -0.08609 0.00000 0.00000 0.25685 27 4ZZ 0.00000 0.30858 0.00000 0.00000 0.67264 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.64327 0.00000 30 4YZ 0.11174 0.00000 -0.64327 0.00000 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (SGG)--V (DLTU)-- (DLTU)-- Eigenvalues -- 1.72395 1.72396 1.84458 1.90568 1.90568 1 1 F 1S 0.00000 0.00000 0.04426 0.00000 0.00000 2 2S 0.00000 0.00000 -0.25328 0.00000 0.00000 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 0.34795 0.00000 0.00000 6 3S 0.00000 0.00000 0.02902 0.00000 0.00000 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 -0.20989 0.00000 0.00000 10 4XX 0.00000 0.60042 -0.25487 0.00000 0.62506 11 4YY 0.00000 -0.60042 -0.25487 0.00000 -0.62506 12 4ZZ 0.00000 0.00000 0.59568 0.00000 0.00000 13 4XY 0.69331 0.00000 0.00000 0.72176 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 0.04426 0.00000 0.00000 17 2S 0.00000 0.00000 -0.25328 0.00000 0.00000 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 -0.34795 0.00000 0.00000 21 3S 0.00000 0.00000 0.02902 0.00000 0.00000 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 0.20989 0.00000 0.00000 25 4XX 0.00000 0.60042 -0.25487 0.00000 -0.62506 26 4YY 0.00000 -0.60042 -0.25487 0.00000 0.62506 27 4ZZ 0.00000 0.00000 0.59568 0.00000 0.00000 28 4XY 0.69331 0.00000 0.00000 -0.72176 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 -- 2.33503 2.33503 3.28817 3.43383 3.83257 1 1 F 1S 0.00000 0.00000 -0.34625 0.08154 -0.43735 2 2S 0.00000 0.00000 -0.41389 -0.69890 -1.42496 3 2PX 0.15831 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.15831 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06865 0.16846 0.22909 6 3S 0.00000 0.00000 2.97805 0.79293 5.82005 7 3PX -0.35186 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.35186 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.05553 -1.37299 -1.42019 10 4XX 0.00000 0.00000 -1.40967 -0.11832 -1.99677 11 4YY 0.00000 0.00000 -1.40967 -0.11832 -1.99677 12 4ZZ 0.00000 0.00000 -1.13831 1.38255 -1.02223 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.81697 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.81697 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.34625 -0.08154 0.43735 17 2S 0.00000 0.00000 -0.41389 0.69890 1.42496 18 2PX -0.15831 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.15831 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.06865 0.16846 0.22909 21 3S 0.00000 0.00000 2.97805 -0.79293 -5.82005 22 3PX 0.35186 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.35186 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.05553 -1.37299 -1.42019 25 4XX 0.00000 0.00000 -1.40967 0.11832 1.99677 26 4YY 0.00000 0.00000 -1.40967 0.11832 1.99677 27 4ZZ 0.00000 0.00000 -1.13831 -1.38255 1.02223 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.81697 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.81697 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08841 2 2S -0.22362 0.60279 3 2PX 0.00000 0.00000 0.95835 4 2PY 0.00000 0.00000 0.00000 0.95835 5 2PZ -0.02766 0.04487 0.00000 0.00000 0.43452 6 3S -0.22807 0.57596 0.00000 0.00000 0.13848 7 3PX 0.00000 0.00000 0.63232 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63232 0.00000 9 3PZ -0.01432 0.02648 0.00000 0.00000 0.26122 10 4XX -0.01813 0.00778 0.00000 0.00000 -0.00313 11 4YY -0.01813 0.00778 0.00000 0.00000 -0.00313 12 4ZZ -0.02589 0.02416 0.00000 0.00000 -0.03195 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01131 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01131 0.00000 16 2 F 1S -0.00622 0.01530 0.00000 0.00000 0.00005 17 2S 0.01530 -0.03746 0.00000 0.00000 -0.01608 18 2PX 0.00000 0.00000 -0.08453 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.08453 0.00000 20 2PZ -0.00005 0.01608 0.00000 0.00000 -0.42871 21 3S 0.02537 -0.06446 0.00000 0.00000 0.07748 22 3PX 0.00000 0.00000 -0.05169 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.05169 0.00000 24 3PZ 0.00855 -0.00740 0.00000 0.00000 -0.25941 25 4XX 0.00036 -0.00107 0.00000 0.00000 -0.00401 26 4YY 0.00036 -0.00107 0.00000 0.00000 -0.00401 27 4ZZ -0.00134 0.00810 0.00000 0.00000 -0.03352 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01571 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01571 0.00000 6 7 8 9 10 6 3S 0.57271 7 3PX 0.00000 0.41723 8 3PY 0.00000 0.00000 0.41723 9 3PZ 0.08204 0.00000 0.00000 0.15753 10 4XX 0.00673 0.00000 0.00000 -0.00192 0.00025 11 4YY 0.00673 0.00000 0.00000 -0.00192 0.00025 12 4ZZ 0.01534 0.00000 0.00000 -0.01901 0.00073 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00754 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00754 0.00000 0.00000 16 2 F 1S 0.02537 0.00000 0.00000 -0.00855 0.00036 17 2S -0.06446 0.00000 0.00000 0.00740 -0.00107 18 2PX 0.00000 -0.05169 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.05169 0.00000 0.00000 20 2PZ -0.07748 0.00000 0.00000 -0.25941 0.00401 21 3S -0.06799 0.00000 0.00000 0.06297 -0.00223 22 3PX 0.00000 -0.03141 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.03141 0.00000 0.00000 24 3PZ -0.06297 0.00000 0.00000 -0.15696 0.00218 25 4XX -0.00223 0.00000 0.00000 -0.00218 0.00001 26 4YY -0.00223 0.00000 0.00000 -0.00218 0.00001 27 4ZZ -0.00085 0.00000 0.00000 -0.01947 0.00037 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01042 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01042 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00025 12 4ZZ 0.00073 0.00389 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00043 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00043 16 2 F 1S 0.00036 -0.00134 0.00000 0.00000 0.00000 17 2S -0.00107 0.00810 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01571 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01571 20 2PZ 0.00401 0.03352 0.00000 0.00000 0.00000 21 3S -0.00223 -0.00085 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01042 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01042 24 3PZ 0.00218 0.01947 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00037 0.00000 0.00000 0.00000 26 4YY 0.00001 0.00037 0.00000 0.00000 0.00000 27 4ZZ 0.00037 0.00332 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 -0.00041 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00041 16 17 18 19 20 16 2 F 1S 2.08841 17 2S -0.22362 0.60279 18 2PX 0.00000 0.00000 0.95835 19 2PY 0.00000 0.00000 0.00000 0.95835 20 2PZ 0.02766 -0.04487 0.00000 0.00000 0.43452 21 3S -0.22807 0.57596 0.00000 0.00000 -0.13848 22 3PX 0.00000 0.00000 0.63232 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63232 0.00000 24 3PZ 0.01432 -0.02648 0.00000 0.00000 0.26122 25 4XX -0.01813 0.00778 0.00000 0.00000 0.00313 26 4YY -0.01813 0.00778 0.00000 0.00000 0.00313 27 4ZZ -0.02589 0.02416 0.00000 0.00000 0.03195 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01131 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01131 0.00000 21 22 23 24 25 21 3S 0.57271 22 3PX 0.00000 0.41723 23 3PY 0.00000 0.00000 0.41723 24 3PZ -0.08204 0.00000 0.00000 0.15753 25 4XX 0.00673 0.00000 0.00000 0.00192 0.00025 26 4YY 0.00673 0.00000 0.00000 0.00192 0.00025 27 4ZZ 0.01534 0.00000 0.00000 0.01901 0.00073 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00754 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00754 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00025 27 4ZZ 0.00073 0.00389 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00043 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00043 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08841 2 2S -0.05463 0.60279 3 2PX 0.00000 0.00000 0.95835 4 2PY 0.00000 0.00000 0.00000 0.95835 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43452 6 3S -0.03915 0.43975 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31586 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31586 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13048 10 4XX -0.00042 0.00348 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00348 0.00000 0.00000 0.00000 12 4ZZ -0.00060 0.01081 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 -0.00021 0.00000 0.00000 0.00020 18 2PX 0.00000 0.00000 -0.00021 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00021 0.00000 20 2PZ 0.00000 0.00020 0.00000 0.00000 0.01037 21 3S 0.00027 -0.00523 0.00000 0.00000 -0.00647 22 3PX 0.00000 0.00000 -0.00254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00254 0.00000 24 3PZ 0.00030 -0.00159 0.00000 0.00000 0.04620 25 4XX 0.00000 -0.00001 0.00000 0.00000 0.00005 26 4YY 0.00000 -0.00001 0.00000 0.00000 0.00005 27 4ZZ -0.00001 0.00093 0.00000 0.00000 0.00529 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00063 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00063 0.00000 6 7 8 9 10 6 3S 0.57271 7 3PX 0.00000 0.41723 8 3PY 0.00000 0.00000 0.41723 9 3PZ 0.00000 0.00000 0.00000 0.15753 10 4XX 0.00477 0.00000 0.00000 0.00000 0.00025 11 4YY 0.00477 0.00000 0.00000 0.00000 0.00008 12 4ZZ 0.01088 0.00000 0.00000 0.00000 0.00024 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 0.00027 0.00000 0.00000 0.00030 0.00000 17 2S -0.00523 0.00000 0.00000 -0.00159 -0.00001 18 2PX 0.00000 -0.00254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00254 0.00000 0.00000 20 2PZ -0.00647 0.00000 0.00000 0.04620 0.00005 21 3S -0.01613 0.00000 0.00000 -0.02534 -0.00022 22 3PX 0.00000 -0.00745 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00745 0.00000 0.00000 24 3PZ -0.02534 0.00000 0.00000 0.06991 0.00050 25 4XX -0.00022 0.00000 0.00000 0.00050 0.00000 26 4YY -0.00022 0.00000 0.00000 0.00050 0.00000 27 4ZZ -0.00023 0.00000 0.00000 0.00835 0.00004 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00184 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00184 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00025 12 4ZZ 0.00024 0.00389 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00043 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00043 16 2 F 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 17 2S -0.00001 0.00093 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00063 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00063 20 2PZ 0.00005 0.00529 0.00000 0.00000 0.00000 21 3S -0.00022 -0.00023 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00184 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00184 24 3PZ 0.00050 0.00835 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00004 0.00000 0.00000 0.00000 27 4ZZ 0.00004 0.00140 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 0.00009 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 16 17 18 19 20 16 2 F 1S 2.08841 17 2S -0.05463 0.60279 18 2PX 0.00000 0.00000 0.95835 19 2PY 0.00000 0.00000 0.00000 0.95835 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.43452 21 3S -0.03915 0.43975 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31586 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31586 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13048 25 4XX -0.00042 0.00348 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00348 0.00000 0.00000 0.00000 27 4ZZ -0.00060 0.01081 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 0.57271 22 3PX 0.00000 0.41723 23 3PY 0.00000 0.00000 0.41723 24 3PZ 0.00000 0.00000 0.00000 0.15753 25 4XX 0.00477 0.00000 0.00000 0.00000 0.00025 26 4YY 0.00477 0.00000 0.00000 0.00000 0.00008 27 4ZZ 0.01088 0.00000 0.00000 0.00000 0.00024 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 0.00025 27 4ZZ 0.00024 0.00389 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00043 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00043 Gross orbital populations: 1 1 1 F 1S 1.99375 2 2S 0.99975 3 2PX 1.27208 4 2PY 1.27208 5 2PZ 0.62070 6 3S 0.94018 7 3PX 0.72493 8 3PY 0.72493 9 3PZ 0.38682 10 4XX 0.00877 11 4YY 0.00877 12 4ZZ 0.04127 13 4XY 0.00000 14 4XZ 0.00299 15 4YZ 0.00299 16 2 F 1S 1.99375 17 2S 0.99975 18 2PX 1.27208 19 2PY 1.27208 20 2PZ 0.62070 21 3S 0.94018 22 3PX 0.72493 23 3PY 0.72493 24 3PZ 0.38682 25 4XX 0.00877 26 4YY 0.00877 27 4ZZ 0.04127 28 4XY 0.00000 29 4XZ 0.00299 30 4YZ 0.00299 Condensed to atoms (all electrons): 1 2 1 F 8.903321 0.096679 2 F 0.096679 8.903321 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): = 56.0460 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= -9.2822 YY= -9.2822 ZZ= -8.1869 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3651 YY= -0.3651 ZZ= 0.7302 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= -4.8112 YYYY= -4.8112 ZZZZ= -30.5481 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6037 XXZZ= -6.7120 YYZZ= -6.7120 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.857556926386D+01 E-N=-5.333244255375D+02 KE= 1.980231373609D+02 Symmetry AG KE= 8.799307886069D+01 Symmetry B1G KE= 5.866107660684D-35 Symmetry B2G KE= 7.312702998733D+00 Symmetry B3G KE= 7.312702998733D+00 Symmetry AU KE= 9.084039604244D-35 Symmetry B1U KE= 8.297377419584D+01 Symmetry B2U KE= 6.215439153429D+00 Symmetry B3U KE= 6.215439153429D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.802714 37.092911 2 (SGU)--O -24.802670 37.091218 3 (SGG)--O -1.295259 3.668591 4 (SGU)--O -1.111880 4.395670 5 (SGG)--O -0.568518 3.235038 6 (PIU)--O -0.506199 3.107720 7 (PIU)--O -0.506199 3.107720 8 (PIG)--O -0.405602 3.656351 9 (PIG)--O -0.405602 3.656351 10 (SGU)--V -0.184482 4.329819 11 (SGG)--V 0.838677 2.190153 12 (SGU)--V 0.978092 3.303861 13 (PIU)--V 1.047530 4.570441 14 (PIU)--V 1.047530 4.570441 15 (PIG)--V 1.236320 4.339724 16 (PIG)--V 1.236320 4.339724 17 (SGG)--V 1.250741 4.273534 18 (PIU)--V 1.551277 2.587804 19 (PIU)--V 1.551277 2.587804 20 (SGU)--V 1.566311 3.388057 21 (DLTG)--V 1.723954 2.700640 22 (DLTG)--V 1.723955 2.700640 23 (SGG)--V 1.844576 4.155421 24 (DLTU)--V 1.905681 2.907682 25 (DLTU)--V 1.905682 2.907682 26 (PIG)--V 2.335030 3.555483 27 (PIG)--V 2.335030 3.555483 28 (SGG)--V 3.288174 9.856788 29 (SGU)--V 3.433831 6.177605 30 (SGU)--V 3.832569 10.169318 Total kinetic energy from orbitals= 1.980231373609D+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 opt 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) 2.00000 -24.72163 2 F 1 S Val( 2S) 1.96936 -1.24966 3 F 1 S Ryd( 3S) 0.00114 1.32139 4 F 1 S Ryd( 4S) 0.00000 3.39984 5 F 1 px Val( 2p) 1.99959 -0.45549 6 F 1 px Ryd( 3p) 0.00004 1.17891 7 F 1 py Val( 2p) 1.99959 -0.45549 8 F 1 py Ryd( 3p) 0.00004 1.17891 9 F 1 pz Val( 2p) 1.02774 -0.40611 10 F 1 pz Ryd( 3p) 0.00034 1.53915 11 F 1 dxy Ryd( 3d) 0.00000 1.81482 12 F 1 dxz Ryd( 3d) 0.00037 1.90575 13 F 1 dyz Ryd( 3d) 0.00037 1.90575 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81482 15 F 1 dz2 Ryd( 3d) 0.00144 2.25075 16 F 2 S Cor( 1S) 2.00000 -24.72163 17 F 2 S Val( 2S) 1.96936 -1.24966 18 F 2 S Ryd( 3S) 0.00114 1.32139 19 F 2 S Ryd( 4S) 0.00000 3.39984 20 F 2 px Val( 2p) 1.99959 -0.45549 21 F 2 px Ryd( 3p) 0.00004 1.17891 22 F 2 py Val( 2p) 1.99959 -0.45549 23 F 2 py Ryd( 3p) 0.00004 1.17891 24 F 2 pz Val( 2p) 1.02774 -0.40611 25 F 2 pz Ryd( 3p) 0.00034 1.53915 26 F 2 dxy Ryd( 3d) 0.00000 1.81482 27 F 2 dxz Ryd( 3d) 0.00037 1.90575 28 F 2 dyz Ryd( 3d) 0.00037 1.90575 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81482 30 F 2 dz2 Ryd( 3d) 0.00144 2.25075 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 2.00000 6.99627 0.00373 9.00000 F 2 0.00000 2.00000 6.99627 0.00373 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.99254 0.00747 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9999% of 4) Valence 13.99254 ( 99.9467% of 14) Natural Minimal Basis 17.99253 ( 99.9585% of 18) Natural Rydberg Basis 0.00747 ( 0.0415% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.97)2p( 5.03) F 2 [core]2S( 1.97)2p( 5.03) 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 17.99938 0.00062 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99939 ( 99.996% of 14) ================== ============================ Total Lewis 17.99938 ( 99.997% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00062 ( 0.003% of 18) ================== ============================ Total non-Lewis 0.00062 ( 0.003% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 3.14%)p30.81( 96.73%)d 0.04( 0.13%) 0.0000 -0.1740 0.0334 0.0000 0.0000 0.0000 0.0000 0.0000 0.9833 -0.0182 0.0000 0.0000 0.0000 0.0000 -0.0364 ( 50.00%) 0.7071* F 2 s( 3.14%)p30.81( 96.73%)d 0.04( 0.13%) 0.0000 -0.1740 0.0334 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9833 0.0182 0.0000 0.0000 0.0000 0.0000 -0.0364 2. (2.00000) 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. (2.00000) 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. (1.99995) LP ( 1) F 1 s( 96.96%)p 0.03( 3.04%)d 0.00( 0.00%) 0.0000 0.9847 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.1743 0.0011 0.0000 0.0000 0.0000 0.0000 0.0053 5. (1.99987) LP ( 2) F 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.0000 0.0000 0.0000 6. (1.99987) LP ( 3) F 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0111 0.0000 0.0000 7. (1.99995) LP ( 1) F 2 s( 96.96%)p 0.03( 3.04%)d 0.00( 0.00%) 0.0000 0.9847 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1743 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0053 8. (1.99987) LP ( 2) F 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.0000 0.0000 0.0000 9. (1.99987) LP ( 3) F 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0044 0.0000 0.0000 0.0000 0.0000 0.0111 0.0000 0.0000 10. (0.00013) RY*( 1) F 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 0.0110 0.0297 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 11. (0.00013) RY*( 2) F 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 0.0297 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 12. (0.00005) RY*( 3) F 1 s( 0.34%)p 7.15( 2.46%)d99.99( 97.20%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 14. (0.00000) RY*( 5) F 1 s( 0.01%)p99.99( 97.67%)d99.99( 2.32%) 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( 99.73%)p 0.00( 0.10%)d 0.00( 0.17%) 17. (0.00000) RY*( 8) F 1 s( 99.82%)p 0.00( 0.00%)d 0.00( 0.18%) 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( 99.91%)d 0.00( 0.09%) 20. (0.00013) RY*( 1) F 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0297 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 21. (0.00013) RY*( 2) F 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0297 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 22. (0.00005) RY*( 3) F 2 s( 0.34%)p 7.15( 2.46%)d99.99( 97.20%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 24. (0.00000) RY*( 5) F 2 s( 0.01%)p99.99( 97.67%)d99.99( 2.32%) 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( 99.73%)p 0.00( 0.10%)d 0.00( 0.17%) 27. (0.00000) RY*( 8) F 2 s( 99.82%)p 0.00( 0.00%)d 0.00( 0.18%) 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( 99.91%)d 0.00( 0.09%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 3.14%)p30.81( 96.73%)d 0.04( 0.13%) ( 50.00%) -0.7071* F 2 s( 3.14%)p30.81( 96.73%)d 0.04( 0.13%) 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 -0.68824 2. CR ( 1) F 1 2.00000 -24.72163 3. CR ( 1) F 2 2.00000 -24.72163 4. LP ( 1) F 1 1.99995 -1.22465 5. LP ( 2) F 1 1.99987 -0.45575 6. LP ( 3) F 1 1.99987 -0.45575 7. LP ( 1) F 2 1.99995 -1.22465 8. LP ( 2) F 2 1.99987 -0.45575 9. LP ( 3) F 2 1.99987 -0.45575 10. RY*( 1) F 1 0.00013 1.90052 11. RY*( 2) F 1 0.00013 1.90052 12. RY*( 3) F 1 0.00005 2.33766 13. RY*( 4) F 1 0.00000 1.18441 14. RY*( 5) F 1 0.00000 1.42369 15. RY*( 6) F 1 0.00000 1.81482 16. RY*( 7) F 1 0.00000 1.35518 17. RY*( 8) F 1 0.00000 3.39188 18. RY*( 9) F 1 0.00000 1.81482 19. RY*( 10) F 1 0.00000 1.18441 20. RY*( 1) F 2 0.00013 1.90052 21. RY*( 2) F 2 0.00013 1.90052 22. RY*( 3) F 2 0.00005 2.33766 23. RY*( 4) F 2 0.00000 1.18441 24. RY*( 5) F 2 0.00000 1.42369 25. RY*( 6) F 2 0.00000 1.81482 26. RY*( 7) F 2 0.00000 1.35518 27. RY*( 8) F 2 0.00000 3.39188 28. RY*( 9) F 2 0.00000 1.81482 29. RY*( 10) F 2 0.00000 1.18441 30. BD*( 1) F 1 - F 2 0.00000 -0.16860 ------------------------------- Total Lewis 17.99938 ( 99.9966%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00062 ( 0.0034%) ------------------------------- 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 -0.056141429 2 9 0.000000000 0.000000000 0.056141429 ------------------------------------------------------------------- Cartesian Forces: Max 0.056141429 RMS 0.032413269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056141429 RMS 0.056141429 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 0.32377 ITU= 0 Eigenvalues --- 0.32377 RFO step: Lambda=-9.45846658D-03 EMin= 3.23773147D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11913031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.16D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.05614 0.00000 -0.16848 -0.16848 2.66611 Item Value Threshold Converged? Maximum Force 0.056141 0.000450 NO RMS Force 0.056141 0.000300 NO Maximum Displacement 0.084238 0.001800 NO RMS Displacement 0.119130 0.001200 NO Predicted change in Energy=-4.863468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.705423 2 9 0 0.000000 0.000000 -0.705423 --------------------------------------------------------------------- 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 0.705423 2 9 0 0.000000 0.000000 -0.705423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 26.7282522 26.7282522 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 30.3813022271 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= 1.00D-02 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\aa12116\1styearlab\Amin_F2_opt.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) ExpMin= 3.58D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -199.498207863 A.U. after 9 cycles NFock= 9 Conv=0.23D-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 -0.005917644 2 9 0.000000000 0.000000000 0.005917644 ------------------------------------------------------------------- Cartesian Forces: Max 0.005917644 RMS 0.003416553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005917644 RMS 0.005917644 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= -5.63D-03 DEPred=-4.86D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 5.0454D-01 5.0543D-01 Trust test= 1.16D+00 RLast= 1.68D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.29811 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.29811 RFO step: Lambda= 0.00000000D+00 EMin= 2.98106999D-01 Quartic linear search produced a step of 0.08885. Iteration 1 RMS(Cart)= 0.01058505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.58D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66611 -0.00592 -0.01497 0.00000 -0.01497 2.65114 Item Value Threshold Converged? Maximum Force 0.005918 0.000450 NO RMS Force 0.005918 0.000300 NO Maximum Displacement 0.007485 0.001800 NO RMS Displacement 0.010585 0.001200 NO Predicted change in Energy=-5.518340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701462 2 9 0 0.000000 0.000000 -0.701462 --------------------------------------------------------------------- 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 0.701462 2 9 0 0.000000 0.000000 -0.701462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0309431 27.0309431 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 30.5528483199 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\aa12116\1styearlab\Amin_F2_opt.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) = -199.498252198 A.U. after 6 cycles NFock= 6 Conv=0.14D-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 0.000041188 2 9 0.000000000 0.000000000 -0.000041188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041188 RMS 0.000023780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041188 RMS 0.000041188 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= -4.43D-05 DEPred=-5.52D-05 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 8.4853D-01 4.4909D-02 Trust test= 8.03D-01 RLast= 1.50D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.39806 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.39806 RFO step: Lambda= 0.00000000D+00 EMin= 3.98064446D-01 Quartic linear search produced a step of -0.00675. Iteration 1 RMS(Cart)= 0.00007148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.10D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65114 0.00004 0.00010 0.00000 0.00010 2.65125 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-2.129767D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 -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 0.701462 2 9 0 0.000000 0.000000 -0.701462 --------------------------------------------------------------------- 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 0.701462 2 9 0 0.000000 0.000000 -0.701462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0309431 27.0309431 ********************************************************************** 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 -1.33654 -1.09050 -0.58751 Alpha occ. eigenvalues -- -0.52330 -0.52330 -0.39192 -0.39192 Alpha virt. eigenvalues -- -0.12687 0.83923 0.96481 1.06242 1.06242 Alpha virt. eigenvalues -- 1.23809 1.24086 1.24086 1.54021 1.54021 Alpha virt. eigenvalues -- 1.60444 1.69301 1.69302 1.93383 1.93383 Alpha virt. eigenvalues -- 2.04288 2.44424 2.44424 3.30175 3.45590 Alpha virt. eigenvalues -- 3.93752 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79731 -24.79724 -1.33654 -1.09050 -0.58751 1 1 F 1S 0.70227 0.70229 -0.15827 -0.17460 -0.04636 2 2S 0.01427 0.01436 0.36460 0.39975 0.08166 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 -0.09300 0.04988 0.45987 6 3S 0.00891 0.00879 0.29280 0.41109 0.20530 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 -0.03924 0.01499 0.26954 10 4XX -0.00527 -0.00511 0.00545 0.00598 -0.00433 11 4YY -0.00527 -0.00511 0.00545 0.00598 -0.00433 12 4ZZ -0.00506 -0.00629 0.03398 0.00823 -0.03727 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 -0.39975 0.08166 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 0.09300 0.04988 -0.45987 21 3S 0.00891 -0.00879 0.29280 -0.41109 0.20530 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 0.03924 0.01499 -0.26954 25 4XX -0.00527 0.00511 0.00545 -0.00598 -0.00433 26 4YY -0.00527 0.00511 0.00545 -0.00598 -0.00433 27 4ZZ -0.00506 0.00629 0.03398 -0.00823 -0.03727 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 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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 -0.02336 0.00000 0.00000 -0.03396 -0.00044 22 3PX 0.00000 -0.01357 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01357 0.00000 0.00000 24 3PZ -0.03396 0.00000 0.00000 0.06375 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 -0.00069 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 -0.00069 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 0.96035 19 2PY 0.00000 0.00000 0.00000 0.96035 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44524 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 0.59406 22 3PX 0.00000 0.41976 23 3PY 0.00000 0.00000 0.41976 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 0.00791 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 0.64242 6 3S 0.93418 7 3PX 0.72152 8 3PY 0.72152 9 3PZ 0.36915 10 4XX 0.00861 11 4YY 0.00861 12 4ZZ 0.04737 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 0.64242 21 3S 0.93418 22 3PX 0.72152 23 3PY 0.72152 24 3PZ 0.36915 25 4XX 0.00861 26 4YY 0.00861 27 4ZZ 0.04737 28 4XY 0.00000 29 4XZ 0.00475 30 4YZ 0.00475 Condensed to atoms (all electrons): 1 2 1 F 8.928539 0.071461 2 F 0.071461 8.928539 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): = 51.5926 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= -8.3840 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2834 YY= -0.2834 ZZ= 0.5668 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= -27.4808 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5902 XXZZ= -6.0771 YYZZ= -6.0771 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.055284831988D+01 E-N=-5.373755594686D+02 KE= 1.982001351996D+02 Symmetry AG KE= 8.804418895215D+01 Symmetry B1G KE= 9.530679692878D-35 Symmetry B2G KE= 7.415444082619D+00 Symmetry B3G KE= 7.415444082619D+00 Symmetry AU KE= 1.570414564230D-34 Symmetry B1U KE= 8.303463261170D+01 Symmetry B2U KE= 6.145212735258D+00 Symmetry B3U KE= 6.145212735258D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797309 37.090220 2 (SGU)--O -24.797238 37.091578 3 (SGG)--O -1.336538 3.616862 4 (SGU)--O -1.090501 4.425738 5 (SGG)--O -0.587511 3.315013 6 (PIU)--O -0.523299 3.072606 7 (PIU)--O -0.523299 3.072606 8 (PIG)--O -0.391918 3.707722 9 (PIG)--O -0.391918 3.707722 10 (SGU)--V -0.126869 4.524271 11 (SGG)--V 0.839226 2.179883 12 (SGU)--V 0.964810 3.323645 13 (PIU)--V 1.062424 4.654751 14 (PIU)--V 1.062424 4.654751 15 (SGG)--V 1.238087 3.967828 16 (PIG)--V 1.240855 4.324240 17 (PIG)--V 1.240855 4.324240 18 (PIU)--V 1.540211 2.570033 19 (PIU)--V 1.540211 2.570033 20 (SGU)--V 1.604442 3.387869 21 (DLTG)--V 1.693014 2.672452 22 (DLTG)--V 1.693015 2.672452 23 (DLTU)--V 1.933827 2.943866 24 (DLTU)--V 1.933828 2.943866 25 (SGG)--V 2.042878 4.718131 26 (PIG)--V 2.444238 3.665542 27 (PIG)--V 2.444238 3.665542 28 (SGG)--V 3.301749 9.970018 29 (SGU)--V 3.455896 6.515326 30 (SGU)--V 3.937521 9.868739 Total kinetic energy from orbitals= 1.982001351996D+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 opt 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 -24.69724 2 F 1 S Val( 2S) 1.95212 -1.25741 3 F 1 S Ryd( 3S) 0.00211 1.41043 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) 1.04267 -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 1.95424 13 F 1 dyz Ryd( 3d) 0.00065 1.95424 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00241 2.31977 16 F 2 S Cor( 1S) 1.99999 -24.69724 17 F 2 S Val( 2S) 1.95212 -1.25741 18 F 2 S Ryd( 3S) 0.00211 1.41043 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) 1.04267 -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 1.95424 28 F 2 dyz Ryd( 3d) 0.00065 1.95424 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00241 2.31977 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99329 0.00672 9.00000 F 2 0.00000 1.99999 6.99329 0.00672 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98658 0.01343 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98658 ( 99.9041% 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 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3142 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 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3142 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%)d73.81( 95.01%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.14%)d 0.11( 9.86%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d64.84( 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( 90.14%)d 0.11( 9.86%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3142 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 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3142 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%)d73.81( 95.01%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.14%)d 0.11( 9.86%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d64.84( 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( 90.14%)d 0.11( 9.86%) 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 -0.77581 2. CR ( 1) F 1 1.99999 -24.69724 3. CR ( 1) F 2 1.99999 -24.69724 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 1.81581 11. RY*( 2) F 1 0.00025 1.81581 12. RY*( 3) F 1 0.00007 2.58038 13. RY*( 4) F 1 0.00000 1.32778 14. RY*( 5) F 1 0.00000 1.38526 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32733 17. RY*( 8) F 1 0.00000 3.38451 18. RY*( 9) F 1 0.00000 1.81342 19. RY*( 10) F 1 0.00000 1.32778 20. RY*( 1) F 2 0.00025 1.81581 21. RY*( 2) F 2 0.00025 1.81581 22. RY*( 3) F 2 0.00007 2.58038 23. RY*( 4) F 2 0.00000 1.32778 24. RY*( 5) F 2 0.00000 1.38526 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32733 27. RY*( 8) F 2 0.00000 3.38451 28. RY*( 9) F 2 0.00000 1.81342 29. RY*( 10) F 2 0.00000 1.32778 30. BD*( 1) F 1 - F 2 0.00000 -0.09763 ------------------------------- 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-137|FOpt|RB3LYP|6-31G(d,p)|F2|AA12116|02-Ma r-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||F2 opt||0,1|F,0.,0.,0.7014624864|F,0.,0.,-0. 7014624864||Version=EM64W-G09RevD.01|State=1-SGG|HF=-199.4982522|RMSD= 1.399e-009|RMSF=2.378e-005|Dipole=0.,0.,0.|Quadrupole=-0.2106919,-0.21 06919,0.4213837,0.,0.,0.|PG=D*H [C*(F1.F1)]||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 12:08:46 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\aa12116\1styearlab\Amin_F2_opt.chk" ------ F2 opt ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,0.,0.,0.7014624864 F,0,0.,0.,-0.7014624864 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 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 0.701462 2 9 0 0.000000 0.000000 -0.701462 --------------------------------------------------------------------- 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 0.701462 2 9 0 0.000000 0.000000 -0.701462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0309431 27.0309431 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 30.5528483199 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\aa12116\1styearlab\Amin_F2_opt.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) = -199.498252198 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0065 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= 8.90D-14 1.25D-07. InvSVY: IOpt=1 It= 1 EMax= 5.79D-17 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 -1.33654 -1.09050 -0.58751 Alpha occ. eigenvalues -- -0.52330 -0.52330 -0.39192 -0.39192 Alpha virt. eigenvalues -- -0.12687 0.83923 0.96481 1.06242 1.06242 Alpha virt. eigenvalues -- 1.23809 1.24086 1.24086 1.54021 1.54021 Alpha virt. eigenvalues -- 1.60444 1.69301 1.69302 1.93383 1.93383 Alpha virt. eigenvalues -- 2.04288 2.44424 2.44424 3.30175 3.45590 Alpha virt. eigenvalues -- 3.93752 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79731 -24.79724 -1.33654 -1.09050 -0.58751 1 1 F 1S 0.70227 0.70229 -0.15827 -0.17460 -0.04636 2 2S 0.01427 0.01436 0.36460 0.39975 0.08166 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 -0.09300 0.04988 0.45987 6 3S 0.00891 0.00879 0.29280 0.41109 0.20530 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 -0.03924 0.01499 0.26954 10 4XX -0.00527 -0.00511 0.00545 0.00598 -0.00433 11 4YY -0.00527 -0.00511 0.00545 0.00598 -0.00433 12 4ZZ -0.00506 -0.00629 0.03398 0.00823 -0.03727 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 -0.39975 0.08166 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 0.09300 0.04988 -0.45987 21 3S 0.00891 -0.00879 0.29280 -0.41109 0.20530 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 0.03924 0.01499 -0.26954 25 4XX -0.00527 0.00511 0.00545 -0.00598 -0.00433 26 4YY -0.00527 0.00511 0.00545 -0.00598 -0.00433 27 4ZZ -0.00506 0.00629 0.03398 -0.00823 -0.03727 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 -- -0.52330 -0.52330 -0.39192 -0.39192 -0.12687 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04431 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14652 3 2PX 0.46435 0.00000 0.51435 0.00000 0.00000 4 2PY 0.00000 0.46435 0.00000 0.51435 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16230 7 3PX 0.30496 0.00000 0.34188 0.00000 0.00000 8 3PY 0.00000 0.30496 0.00000 0.34188 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44889 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 -0.01823 0.00000 0.00228 0.00000 0.00000 15 4YZ 0.00000 -0.01823 0.00000 0.00228 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04431 17 2S 0.00000 0.00000 0.00000 0.00000 0.14652 18 2PX 0.46435 0.00000 -0.51435 0.00000 0.00000 19 2PY 0.00000 0.46435 0.00000 -0.51435 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 21 3S 0.00000 0.00000 0.00000 0.00000 0.16230 22 3PX 0.30496 0.00000 -0.34188 0.00000 0.00000 23 3PY 0.00000 0.30496 0.00000 -0.34188 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.44889 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 0.01823 0.00000 0.00228 0.00000 0.00000 30 4YZ 0.00000 0.01823 0.00000 0.00228 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83923 0.96481 1.06242 1.06242 1.23809 1 1 F 1S -0.06026 -0.03385 0.00000 0.00000 0.00859 2 2S -1.27692 -0.83900 0.00000 0.00000 0.04863 3 2PX 0.00000 0.00000 0.66521 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.66521 0.00000 5 2PZ -0.07762 -0.47218 0.00000 0.00000 -0.58047 6 3S 2.33542 1.44602 0.00000 0.00000 0.00424 7 3PX 0.00000 0.00000 -0.63874 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.63874 0.00000 9 3PZ 0.11317 0.76027 0.00000 0.00000 0.64861 10 4XX -0.54968 -0.35014 0.00000 0.00000 -0.10420 11 4YY -0.54968 -0.35014 0.00000 0.00000 -0.10420 12 4ZZ -0.66403 -0.53046 0.00000 0.00000 0.31891 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.04768 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.04768 0.00000 16 2 F 1S -0.06026 0.03385 0.00000 0.00000 0.00859 17 2S -1.27692 0.83900 0.00000 0.00000 0.04863 18 2PX 0.00000 0.00000 0.66521 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.66521 0.00000 20 2PZ 0.07762 -0.47218 0.00000 0.00000 0.58047 21 3S 2.33542 -1.44602 0.00000 0.00000 0.00424 22 3PX 0.00000 0.00000 -0.63874 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.63874 0.00000 24 3PZ -0.11317 0.76027 0.00000 0.00000 -0.64861 25 4XX -0.54968 0.35014 0.00000 0.00000 -0.10420 26 4YY -0.54968 0.35014 0.00000 0.00000 -0.10420 27 4ZZ -0.66403 0.53046 0.00000 0.00000 0.31891 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.04768 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.04768 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.24086 1.24086 1.54021 1.54021 1.60444 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07356 2 2S 0.00000 0.00000 0.00000 0.00000 -1.13969 3 2PX -0.63333 0.00000 0.00000 -0.06220 0.00000 4 2PY 0.00000 -0.63333 -0.06220 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36903 6 3S 0.00000 0.00000 0.00000 0.00000 2.72488 7 3PX 0.86946 0.00000 0.00000 0.17310 0.00000 8 3PY 0.00000 0.86946 0.17310 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17819 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.29445 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.29445 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.67262 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.10296 0.00000 0.00000 0.63248 0.00000 15 4YZ 0.00000 0.10296 0.63248 0.00000 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 1.13969 18 2PX 0.63333 0.00000 0.00000 -0.06220 0.00000 19 2PY 0.00000 0.63333 -0.06220 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36903 21 3S 0.00000 0.00000 0.00000 0.00000 -2.72488 22 3PX -0.86946 0.00000 0.00000 0.17310 0.00000 23 3PY 0.00000 -0.86946 0.17310 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17819 25 4XX 0.00000 0.00000 0.00000 0.00000 0.29445 26 4YY 0.00000 0.00000 0.00000 0.00000 0.29445 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.67262 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.10296 0.00000 0.00000 -0.63248 0.00000 30 4YZ 0.00000 0.10296 -0.63248 0.00000 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.69301 1.69302 1.93383 1.93383 2.04288 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03399 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36233 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 0.42091 6 3S 0.00000 0.00000 0.00000 0.00000 0.19902 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 -0.28006 10 4XX 0.59476 0.00000 0.63165 0.00000 -0.31265 11 4YY -0.59476 0.00000 -0.63165 0.00000 -0.31265 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53772 13 4XY 0.00000 0.68676 0.00000 0.72937 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 0.03399 17 2S 0.00000 0.00000 0.00000 0.00000 -0.36233 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 -0.42091 21 3S 0.00000 0.00000 0.00000 0.00000 0.19902 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 0.28006 25 4XX 0.59476 0.00000 -0.63165 0.00000 -0.31265 26 4YY -0.59476 0.00000 0.63165 0.00000 -0.31265 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53772 28 4XY 0.00000 0.68676 0.00000 -0.72937 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 -- 2.44424 2.44424 3.30175 3.45590 3.93752 1 1 F 1S 0.00000 0.00000 -0.35031 0.11386 -0.44537 2 2S 0.00000 0.00000 -0.42837 -0.60710 -1.62759 3 2PX 0.15226 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.15226 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06223 0.04087 0.20937 6 3S 0.00000 0.00000 2.99169 0.63419 6.56575 7 3PX -0.41199 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.41199 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.07647 -1.54276 -1.91224 10 4XX 0.00000 0.00000 -1.42358 0.03608 -2.08668 11 4YY 0.00000 0.00000 -1.42358 0.03608 -2.08668 12 4ZZ 0.00000 0.00000 -1.12664 1.64606 -0.82551 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.86852 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86852 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.35031 -0.11386 0.44537 17 2S 0.00000 0.00000 -0.42837 0.60710 1.62759 18 2PX -0.15226 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.15226 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.06223 0.04087 0.20937 21 3S 0.00000 0.00000 2.99169 -0.63419 -6.56575 22 3PX 0.41199 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.41199 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.07647 -1.54276 -1.91224 25 4XX 0.00000 0.00000 -1.42358 -0.03608 2.08668 26 4YY 0.00000 0.00000 -1.42358 -0.03608 2.08668 27 4ZZ 0.00000 0.00000 -1.12664 -1.64606 0.82551 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.86852 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.86852 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08818 2 2S -0.22236 0.59963 3 2PX 0.00000 0.00000 0.96035 4 2PY 0.00000 0.00000 0.00000 0.96035 5 2PZ -0.03205 0.04713 0.00000 0.00000 0.44524 6 3S -0.23041 0.57622 0.00000 0.00000 0.17535 7 3PX 0.00000 0.00000 0.63490 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63490 0.00000 9 3PZ -0.01584 0.02743 0.00000 0.00000 0.25670 10 4XX -0.01799 0.00774 0.00000 0.00000 -0.00439 11 4YY -0.01799 0.00774 0.00000 0.00000 -0.00439 12 4ZZ -0.02612 0.02495 0.00000 0.00000 -0.03976 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01458 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01458 0.00000 16 2 F 1S -0.00663 0.01649 0.00000 0.00000 0.00384 17 2S 0.01649 -0.04041 0.00000 0.00000 -0.03260 18 2PX 0.00000 0.00000 -0.09786 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.09786 0.00000 20 2PZ -0.00384 0.03260 0.00000 0.00000 -0.43528 21 3S 0.03201 -0.08163 0.00000 0.00000 0.09334 22 3PX 0.00000 0.00000 -0.06847 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.06847 0.00000 24 3PZ 0.00891 -0.00339 0.00000 0.00000 -0.25371 25 4XX 0.00054 -0.00152 0.00000 0.00000 -0.00559 26 4YY 0.00054 -0.00152 0.00000 0.00000 -0.00559 27 4ZZ -0.00271 0.01215 0.00000 0.00000 -0.04142 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01927 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01927 0.00000 6 7 8 9 10 6 3S 0.59406 7 3PX 0.00000 0.41976 8 3PY 0.00000 0.00000 0.41976 9 3PZ 0.10004 0.00000 0.00000 0.14884 10 4XX 0.00614 0.00000 0.00000 -0.00260 0.00028 11 4YY 0.00614 0.00000 0.00000 -0.00260 0.00028 12 4ZZ 0.01117 0.00000 0.00000 -0.02253 0.00091 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00956 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00956 0.00000 0.00000 16 2 F 1S 0.03201 0.00000 0.00000 -0.00891 0.00054 17 2S -0.08163 0.00000 0.00000 0.00339 -0.00152 18 2PX 0.00000 -0.06847 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.06847 0.00000 0.00000 20 2PZ -0.09334 0.00000 0.00000 -0.25371 0.00559 21 3S -0.08223 0.00000 0.00000 0.07535 -0.00351 22 3PX 0.00000 -0.04776 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.04776 0.00000 0.00000 24 3PZ -0.07535 0.00000 0.00000 -0.14793 0.00293 25 4XX -0.00351 0.00000 0.00000 -0.00293 0.00003 26 4YY -0.00351 0.00000 0.00000 -0.00293 0.00003 27 4ZZ -0.00215 0.00000 0.00000 -0.02299 0.00058 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01267 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01267 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00091 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 0.00054 -0.00271 0.00000 0.00000 0.00000 17 2S -0.00152 0.01215 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01927 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01927 20 2PZ 0.00559 0.04142 0.00000 0.00000 0.00000 21 3S -0.00351 -0.00215 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01267 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01267 24 3PZ 0.00293 0.02299 0.00000 0.00000 0.00000 25 4XX 0.00003 0.00058 0.00000 0.00000 0.00000 26 4YY 0.00003 0.00058 0.00000 0.00000 0.00000 27 4ZZ 0.00058 0.00492 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 -0.00065 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00065 16 17 18 19 20 16 2 F 1S 2.08818 17 2S -0.22236 0.59963 18 2PX 0.00000 0.00000 0.96035 19 2PY 0.00000 0.00000 0.00000 0.96035 20 2PZ 0.03205 -0.04713 0.00000 0.00000 0.44524 21 3S -0.23041 0.57622 0.00000 0.00000 -0.17535 22 3PX 0.00000 0.00000 0.63490 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63490 0.00000 24 3PZ 0.01584 -0.02743 0.00000 0.00000 0.25670 25 4XX -0.01799 0.00774 0.00000 0.00000 0.00439 26 4YY -0.01799 0.00774 0.00000 0.00000 0.00439 27 4ZZ -0.02612 0.02495 0.00000 0.00000 0.03976 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01458 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01458 0.00000 21 22 23 24 25 21 3S 0.59406 22 3PX 0.00000 0.41976 23 3PY 0.00000 0.00000 0.41976 24 3PZ -0.10004 0.00000 0.00000 0.14884 25 4XX 0.00614 0.00000 0.00000 0.00260 0.00028 26 4YY 0.00614 0.00000 0.00000 0.00260 0.00028 27 4ZZ 0.01117 0.00000 0.00000 0.02253 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 0.96035 4 2PY 0.00000 0.00000 0.00000 0.96035 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44524 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 0.59406 7 3PX 0.00000 0.41976 8 3PY 0.00000 0.00000 0.41976 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 0.00791 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 -0.02336 0.00000 0.00000 -0.03396 -0.00044 22 3PX 0.00000 -0.01357 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01357 0.00000 0.00000 24 3PZ -0.03396 0.00000 0.00000 0.06375 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 -0.00069 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 -0.00069 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 0.96035 19 2PY 0.00000 0.00000 0.00000 0.96035 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44524 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 0.59406 22 3PX 0.00000 0.41976 23 3PY 0.00000 0.00000 0.41976 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 0.00791 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 0.64242 6 3S 0.93418 7 3PX 0.72152 8 3PY 0.72152 9 3PZ 0.36915 10 4XX 0.00861 11 4YY 0.00861 12 4ZZ 0.04737 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 0.64242 21 3S 0.93418 22 3PX 0.72152 23 3PY 0.72152 24 3PZ 0.36915 25 4XX 0.00861 26 4YY 0.00861 27 4ZZ 0.04737 28 4XY 0.00000 29 4XZ 0.00475 30 4YZ 0.00475 Condensed to atoms (all electrons): 1 2 1 F 8.928539 0.071461 2 F 0.071461 8.928539 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): = 51.5926 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= -8.3840 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2834 YY= -0.2834 ZZ= 0.5668 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= -27.4808 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5902 XXZZ= -6.0771 YYZZ= -6.0771 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.055284831988D+01 E-N=-5.373755594686D+02 KE= 1.982001351996D+02 Symmetry AG KE= 8.804418895215D+01 Symmetry B1G KE= 9.530679692878D-35 Symmetry B2G KE= 7.415444082619D+00 Symmetry B3G KE= 7.415444082619D+00 Symmetry AU KE= 1.570414564230D-34 Symmetry B1U KE= 8.303463261170D+01 Symmetry B2U KE= 6.145212735258D+00 Symmetry B3U KE= 6.145212735258D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797309 37.090220 2 (SGU)--O -24.797238 37.091578 3 (SGG)--O -1.336538 3.616862 4 (SGU)--O -1.090501 4.425738 5 (SGG)--O -0.587511 3.315013 6 (PIU)--O -0.523299 3.072606 7 (PIU)--O -0.523299 3.072606 8 (PIG)--O -0.391918 3.707722 9 (PIG)--O -0.391918 3.707722 10 (SGU)--V -0.126869 4.524271 11 (SGG)--V 0.839226 2.179883 12 (SGU)--V 0.964810 3.323645 13 (PIU)--V 1.062424 4.654751 14 (PIU)--V 1.062424 4.654751 15 (SGG)--V 1.238087 3.967828 16 (PIG)--V 1.240855 4.324240 17 (PIG)--V 1.240855 4.324240 18 (PIU)--V 1.540211 2.570033 19 (PIU)--V 1.540211 2.570033 20 (SGU)--V 1.604442 3.387869 21 (DLTG)--V 1.693014 2.672452 22 (DLTG)--V 1.693015 2.672452 23 (DLTU)--V 1.933827 2.943866 24 (DLTU)--V 1.933828 2.943866 25 (SGG)--V 2.042878 4.718131 26 (PIG)--V 2.444238 3.665542 27 (PIG)--V 2.444238 3.665542 28 (SGG)--V 3.301749 9.970018 29 (SGU)--V 3.455896 6.515326 30 (SGU)--V 3.937521 9.868739 Total kinetic energy from orbitals= 1.982001351996D+02 Exact polarizability: 3.000 0.000 3.000 0.000 0.000 9.823 Approx polarizability: 3.560 0.000 3.560 0.000 0.000 18.677 ******************************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 opt 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 -24.69724 2 F 1 S Val( 2S) 1.95212 -1.25741 3 F 1 S Ryd( 3S) 0.00211 1.41043 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) 1.04267 -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 1.95424 13 F 1 dyz Ryd( 3d) 0.00065 1.95424 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00241 2.31977 16 F 2 S Cor( 1S) 1.99999 -24.69724 17 F 2 S Val( 2S) 1.95212 -1.25741 18 F 2 S Ryd( 3S) 0.00211 1.41043 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) 1.04267 -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 1.95424 28 F 2 dyz Ryd( 3d) 0.00065 1.95424 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00241 2.31977 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99329 0.00672 9.00000 F 2 0.00000 1.99999 6.99329 0.00672 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98658 0.01343 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98658 ( 99.9041% 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 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3142 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 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3142 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%)d73.81( 95.01%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.14%)d 0.11( 9.86%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d64.84( 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( 90.14%)d 0.11( 9.86%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3142 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 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3142 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%)d73.81( 95.01%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.14%)d 0.11( 9.86%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d64.84( 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( 90.14%)d 0.11( 9.86%) 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 -0.77581 2. CR ( 1) F 1 1.99999 -24.69724 3. CR ( 1) F 2 1.99999 -24.69724 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 1.81581 11. RY*( 2) F 1 0.00025 1.81581 12. RY*( 3) F 1 0.00007 2.58038 13. RY*( 4) F 1 0.00000 1.32778 14. RY*( 5) F 1 0.00000 1.38526 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32733 17. RY*( 8) F 1 0.00000 3.38451 18. RY*( 9) F 1 0.00000 1.81342 19. RY*( 10) F 1 0.00000 1.32778 20. RY*( 1) F 2 0.00025 1.81581 21. RY*( 2) F 2 0.00025 1.81581 22. RY*( 3) F 2 0.00007 2.58038 23. RY*( 4) F 2 0.00000 1.32778 24. RY*( 5) F 2 0.00000 1.38526 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32733 27. RY*( 8) F 2 0.00000 3.38451 28. RY*( 9) F 2 0.00000 1.81342 29. RY*( 10) F 2 0.00000 1.32778 30. BD*( 1) F 1 - F 2 0.00000 -0.09763 ------------------------------- 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 --- -8.4632 -8.4632 0.0014 0.0014 0.0019 1064.7307 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 -- 1064.7307 Red. masses -- 18.9984 Frc consts -- 12.6896 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 66.76575 66.76575 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) 1.29728 Rotational constant (GHZ): 27.030943 Zero-point vibrational energy 6368.5 (Joules/Mol) 1.52211 (Kcal/Mol) Vibrational temperatures: 1531.91 (Kelvin) Zero-point correction= 0.002426 (Hartree/Particle) Thermal correction to Energy= 0.004815 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= -199.493437 Sum of electronic and thermal Enthalpies= -199.492493 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 48.320 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 0.815251D+08 7.911291 18.216422 Total V=0 0.106415D+10 9.027004 20.785444 Vib (Bot) 0.770627D-01 -1.113156 -2.563136 Vib (V=0) 0.100590D+01 0.002556 0.005886 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.920610D+07 6.964076 16.035377 Rotational 0.114914D+03 2.060371 4.744180 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 0.000041189 2 9 0.000000000 0.000000000 -0.000041189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041189 RMS 0.000023780 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041189 RMS 0.000041189 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 0.40753 ITU= 0 Eigenvalues --- 0.40753 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.09D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65114 0.00004 0.00000 0.00010 0.00010 2.65125 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-2.081466D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RB3LYP|6-31G(d,p)|F2|AA12116|02-Ma r-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||F2 opt||0,1|F,0.,0.,0.7014624864|F,0.,0.,-0.7014624864||Ve rsion=EM64W-G09RevD.01|State=1-SGG|HF=-199.4982522|RMSD=0.000e+000|RMS F=2.378e-005|ZeroPoint=0.0024256|Thermal=0.0048147|Dipole=0.,0.,0.|Dip oleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=3 .0000275,0.,3.0000275,0.,0.,9.8230895|PG=D*H [C*(F1.F1)]|NImag=0||-0.0 0002575,0.,-0.00002575,0.,0.,0.40752860,0.00002575,0.,0.,-0.00002575,0 .,0.00002575,0.,0.,-0.00002575,0.,0.,-0.40752860,0.,0.,0.40752860||0., 0.,-0.00004119,0.,0.,0.00004119|||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 12:08:50 2017.