Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4068. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dav16\1st Year Labs\GaussView\DIEGOV_F2_OPTF_LOG.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F -1.59046 1.56347 0. F -3.11046 1.56347 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 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 -1.590464 1.563467 0.000000 2 9 0 -3.110464 1.563467 0.000000 --------------------------------------------------------------------- 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 0.760000 2 9 0 0.000000 0.000000 -0.760000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 23.0272944 23.0272944 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 28.1995749314 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= 1.24D-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) (SGU) (PIU) (PIU) (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) = -199.490309051 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0076 ********************************************************************** 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 -- -24.80364 -24.80361 -1.28830 -1.11569 -0.56471 Alpha occ. eigenvalues -- -0.50325 -0.50325 -0.40800 -0.40800 Alpha virt. eigenvalues -- -0.19444 0.83834 0.97954 1.04494 1.04494 Alpha virt. eigenvalues -- 1.23532 1.23532 1.25158 1.55505 1.55505 Alpha virt. eigenvalues -- 1.55938 1.72968 1.72968 1.80982 1.90055 Alpha virt. eigenvalues -- 1.90055 2.31334 2.31334 3.28605 3.41532 Alpha virt. eigenvalues -- 3.81351 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.80364 -24.80361 -1.28830 -1.11569 -0.56471 1 1 F 1S 0.70230 0.70228 -0.16096 -0.17445 -0.03814 2 2S 0.01417 0.01428 0.36915 0.39976 0.07180 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 -0.00042 -0.00039 -0.06809 0.03609 0.45876 6 3S 0.00888 0.00930 0.31723 0.39804 0.15907 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 0.00008 0.00082 -0.03119 0.01144 0.28021 10 4XX -0.00527 -0.00518 0.00531 0.00570 -0.00273 11 4YY -0.00527 -0.00518 0.00531 0.00570 -0.00273 12 4ZZ -0.00497 -0.00615 0.02723 0.01059 -0.02989 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 -0.16096 0.17445 -0.03814 17 2S 0.01417 -0.01428 0.36915 -0.39976 0.07180 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 0.00042 -0.00039 0.06809 0.03609 -0.45876 21 3S 0.00888 -0.00930 0.31723 -0.39804 0.15907 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 -0.00008 0.00082 0.03119 0.01144 -0.28021 25 4XX -0.00527 0.00518 0.00531 -0.00570 -0.00273 26 4YY -0.00527 0.00518 0.00531 -0.00570 -0.00273 27 4ZZ -0.00497 0.00615 0.02723 -0.01059 -0.02989 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 -- -0.50325 -0.50325 -0.40800 -0.40800 -0.19444 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03432 2 2S 0.00000 0.00000 0.00000 0.00000 -0.11998 3 2PX 0.46803 0.00000 0.50990 0.00000 0.00000 4 2PY 0.00000 0.46803 0.00000 0.50990 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54088 6 3S 0.00000 0.00000 0.00000 0.00000 -0.09310 7 3PX 0.31152 0.00000 0.33373 0.00000 0.00000 8 3PY 0.00000 0.31152 0.00000 0.33373 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.40757 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01820 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01820 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00076 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01377 0.00000 0.00213 0.00000 0.00000 15 4YZ 0.00000 -0.01377 0.00000 0.00213 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.03432 17 2S 0.00000 0.00000 0.00000 0.00000 0.11998 18 2PX 0.46803 0.00000 -0.50990 0.00000 0.00000 19 2PY 0.00000 0.46803 0.00000 -0.50990 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54088 21 3S 0.00000 0.00000 0.00000 0.00000 0.09310 22 3PX 0.31152 0.00000 -0.33373 0.00000 0.00000 23 3PY 0.00000 0.31152 0.00000 -0.33373 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.40757 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01820 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01820 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00076 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01377 0.00000 0.00213 0.00000 0.00000 30 4YZ 0.00000 0.01377 0.00000 0.00213 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (PIG)--V Eigenvalues -- 0.83834 0.97954 1.04494 1.04494 1.23532 1 1 F 1S -0.05822 -0.04147 0.00000 0.00000 0.00000 2 2S -1.28356 -0.95227 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.65521 0.00000 -0.63499 4 2PY 0.00000 0.00000 0.00000 0.65521 0.00000 5 2PZ -0.06208 -0.44996 0.00000 0.00000 0.00000 6 3S 2.36101 1.76528 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.64353 0.00000 0.83946 8 3PY 0.00000 0.00000 0.00000 -0.64353 0.00000 9 3PZ 0.12935 0.57090 0.00000 0.00000 0.00000 10 4XX -0.55739 -0.40753 0.00000 0.00000 0.00000 11 4YY -0.55739 -0.40753 0.00000 0.00000 0.00000 12 4ZZ -0.66050 -0.49469 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.08009 0.00000 0.11282 15 4YZ 0.00000 0.00000 0.00000 0.08009 0.00000 16 2 F 1S -0.05822 0.04147 0.00000 0.00000 0.00000 17 2S -1.28356 0.95227 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.65521 0.00000 0.63499 19 2PY 0.00000 0.00000 0.00000 0.65521 0.00000 20 2PZ 0.06208 -0.44996 0.00000 0.00000 0.00000 21 3S 2.36101 -1.76528 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.64353 0.00000 -0.83946 23 3PY 0.00000 0.00000 0.00000 -0.64353 0.00000 24 3PZ -0.12935 0.57090 0.00000 0.00000 0.00000 25 4XX -0.55739 0.40753 0.00000 0.00000 0.00000 26 4YY -0.55739 0.40753 0.00000 0.00000 0.00000 27 4ZZ -0.66050 0.49469 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.08009 0.00000 0.11282 30 4YZ 0.00000 0.00000 0.00000 -0.08009 0.00000 16 17 18 19 20 (PIG)--V (SGG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.23532 1.25158 1.55505 1.55505 1.55938 1 1 F 1S 0.00000 0.00305 0.00000 0.00000 -0.06692 2 2S 0.00000 0.08286 0.00000 0.00000 -1.01726 3 2PX 0.00000 0.00000 -0.10491 0.00000 0.00000 4 2PY -0.63499 0.00000 0.00000 -0.10491 0.00000 5 2PZ 0.00000 -0.62319 0.00000 0.00000 0.39400 6 3S 0.00000 -0.04625 0.00000 0.00000 2.30947 7 3PX 0.00000 0.00000 0.19194 0.00000 0.00000 8 3PY 0.83946 0.00000 0.00000 0.19194 0.00000 9 3PZ 0.00000 0.64678 0.00000 0.00000 -1.02969 10 4XX 0.00000 -0.08263 0.00000 0.00000 -0.24975 11 4YY 0.00000 -0.08263 0.00000 0.00000 -0.24975 12 4ZZ 0.00000 0.29998 0.00000 0.00000 -0.67139 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.64554 0.00000 0.00000 15 4YZ 0.11282 0.00000 0.00000 0.64554 0.00000 16 2 F 1S 0.00000 0.00305 0.00000 0.00000 0.06692 17 2S 0.00000 0.08286 0.00000 0.00000 1.01726 18 2PX 0.00000 0.00000 -0.10491 0.00000 0.00000 19 2PY 0.63499 0.00000 0.00000 -0.10491 0.00000 20 2PZ 0.00000 0.62319 0.00000 0.00000 0.39400 21 3S 0.00000 -0.04625 0.00000 0.00000 -2.30947 22 3PX 0.00000 0.00000 0.19194 0.00000 0.00000 23 3PY -0.83946 0.00000 0.00000 0.19194 0.00000 24 3PZ 0.00000 -0.64678 0.00000 0.00000 -1.02969 25 4XX 0.00000 -0.08263 0.00000 0.00000 0.24975 26 4YY 0.00000 -0.08263 0.00000 0.00000 0.24975 27 4ZZ 0.00000 0.29998 0.00000 0.00000 0.67139 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.64554 0.00000 0.00000 30 4YZ 0.11282 0.00000 0.00000 -0.64554 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (SGG)--V (DLTU)-- (DLTU)-- Eigenvalues -- 1.72968 1.72968 1.80982 1.90055 1.90055 1 1 F 1S 0.00000 0.00000 0.04569 0.00000 0.00000 2 2S 0.00000 0.00000 -0.23135 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 0.32923 0.00000 0.00000 6 3S 0.00000 0.00000 -0.00429 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 -0.19322 0.00000 0.00000 10 4XX 0.00000 0.60138 -0.24573 0.00000 0.62399 11 4YY 0.00000 -0.60138 -0.24573 0.00000 -0.62399 12 4ZZ 0.00000 0.00000 0.61047 0.00000 0.00000 13 4XY 0.69442 0.00000 0.00000 0.72052 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 0.04569 0.00000 0.00000 17 2S 0.00000 0.00000 -0.23135 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 -0.32923 0.00000 0.00000 21 3S 0.00000 0.00000 -0.00429 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 0.19322 0.00000 0.00000 25 4XX 0.00000 0.60138 -0.24573 0.00000 -0.62399 26 4YY 0.00000 -0.60138 -0.24573 0.00000 0.62399 27 4ZZ 0.00000 0.00000 0.61047 0.00000 0.00000 28 4XY 0.69442 0.00000 0.00000 -0.72052 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 -- 2.31334 2.31334 3.28605 3.41532 3.81351 1 1 F 1S 0.00000 0.00000 -0.34557 -0.07055 -0.43642 2 2S 0.00000 0.00000 -0.41053 0.72500 -1.37624 3 2PX 0.15843 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.15843 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06899 -0.19155 0.22658 6 3S 0.00000 0.00000 2.97581 -0.88385 5.68050 7 3PX -0.34084 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.34084 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.05135 1.35090 -1.32022 10 4XX 0.00000 0.00000 -1.40654 0.16863 -1.97620 11 4YY 0.00000 0.00000 -1.40654 0.16863 -1.97620 12 4ZZ 0.00000 0.00000 -1.14216 -1.31762 -1.07032 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.80823 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.80823 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.34557 0.07055 0.43642 17 2S 0.00000 0.00000 -0.41053 -0.72500 1.37624 18 2PX -0.15843 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.15843 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.06899 -0.19155 0.22658 21 3S 0.00000 0.00000 2.97581 0.88385 -5.68050 22 3PX 0.34084 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.34084 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.05135 1.35090 -1.32022 25 4XX 0.00000 0.00000 -1.40654 -0.16863 1.97620 26 4YY 0.00000 0.00000 -1.40654 -0.16863 1.97620 27 4ZZ 0.00000 0.00000 -1.14216 1.31762 1.07032 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.80823 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.80823 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08843 2 2S -0.22384 0.60328 3 2PX 0.00000 0.00000 0.95810 4 2PY 0.00000 0.00000 0.00000 0.95810 5 2PZ -0.02680 0.04444 0.00000 0.00000 0.43280 6 3S -0.22759 0.57581 0.00000 0.00000 0.13147 7 3PX 0.00000 0.00000 0.63194 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63194 0.00000 9 3PZ -0.01406 0.02638 0.00000 0.00000 0.26217 10 4XX -0.01817 0.00779 0.00000 0.00000 -0.00281 11 4YY -0.01817 0.00779 0.00000 0.00000 -0.00281 12 4ZZ -0.02581 0.02396 0.00000 0.00000 -0.03036 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01072 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01072 0.00000 16 2 F 1S -0.00609 0.01502 0.00000 0.00000 -0.00053 17 2S 0.01502 -0.03677 0.00000 0.00000 -0.01324 18 2PX 0.00000 0.00000 -0.08189 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.08189 0.00000 20 2PZ 0.00053 0.01324 0.00000 0.00000 -0.42759 21 3S 0.02403 -0.06120 0.00000 0.00000 0.07403 22 3PX 0.00000 0.00000 -0.04873 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.04873 0.00000 24 3PZ 0.00838 -0.00805 0.00000 0.00000 -0.26052 25 4XX 0.00036 -0.00103 0.00000 0.00000 -0.00364 26 4YY 0.00036 -0.00103 0.00000 0.00000 -0.00364 27 4ZZ -0.00113 0.00738 0.00000 0.00000 -0.03190 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01506 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01506 0.00000 6 7 8 9 10 6 3S 0.56907 7 3PX 0.00000 0.41684 8 3PY 0.00000 0.00000 0.41684 9 3PZ 0.07848 0.00000 0.00000 0.15925 10 4XX 0.00685 0.00000 0.00000 -0.00174 0.00025 11 4YY 0.00685 0.00000 0.00000 -0.00174 0.00025 12 4ZZ 0.01599 0.00000 0.00000 -0.01822 0.00069 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00716 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00716 0.00000 0.00000 16 2 F 1S 0.02403 0.00000 0.00000 -0.00838 0.00036 17 2S -0.06120 0.00000 0.00000 0.00805 -0.00103 18 2PX 0.00000 -0.04873 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.04873 0.00000 0.00000 20 2PZ -0.07403 0.00000 0.00000 -0.26052 0.00364 21 3S -0.06500 0.00000 0.00000 0.06024 -0.00203 22 3PX 0.00000 -0.02866 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.02866 0.00000 0.00000 24 3PZ -0.06024 0.00000 0.00000 -0.15872 0.00198 25 4XX -0.00203 0.00000 0.00000 -0.00198 0.00001 26 4YY -0.00203 0.00000 0.00000 -0.00198 0.00001 27 4ZZ -0.00064 0.00000 0.00000 -0.01868 0.00032 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00025 12 4ZZ 0.00069 0.00362 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00039 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00039 16 2 F 1S 0.00036 -0.00113 0.00000 0.00000 0.00000 17 2S -0.00103 0.00738 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01506 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01506 20 2PZ 0.00364 0.03190 0.00000 0.00000 0.00000 21 3S -0.00203 -0.00064 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01000 24 3PZ 0.00198 0.01868 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00032 0.00000 0.00000 0.00000 26 4YY 0.00001 0.00032 0.00000 0.00000 0.00000 27 4ZZ 0.00032 0.00302 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 -0.00037 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00037 16 17 18 19 20 16 2 F 1S 2.08843 17 2S -0.22384 0.60328 18 2PX 0.00000 0.00000 0.95810 19 2PY 0.00000 0.00000 0.00000 0.95810 20 2PZ 0.02680 -0.04444 0.00000 0.00000 0.43280 21 3S -0.22759 0.57581 0.00000 0.00000 -0.13147 22 3PX 0.00000 0.00000 0.63194 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63194 0.00000 24 3PZ 0.01406 -0.02638 0.00000 0.00000 0.26217 25 4XX -0.01817 0.00779 0.00000 0.00000 0.00281 26 4YY -0.01817 0.00779 0.00000 0.00000 0.00281 27 4ZZ -0.02581 0.02396 0.00000 0.00000 0.03036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01072 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01072 0.00000 21 22 23 24 25 21 3S 0.56907 22 3PX 0.00000 0.41684 23 3PY 0.00000 0.00000 0.41684 24 3PZ -0.07848 0.00000 0.00000 0.15925 25 4XX 0.00685 0.00000 0.00000 0.00174 0.00025 26 4YY 0.00685 0.00000 0.00000 0.00174 0.00025 27 4ZZ 0.01599 0.00000 0.00000 0.01822 0.00069 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00716 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00716 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00025 27 4ZZ 0.00069 0.00362 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00039 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00039 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08843 2 2S -0.05468 0.60328 3 2PX 0.00000 0.00000 0.95810 4 2PY 0.00000 0.00000 0.00000 0.95810 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43280 6 3S -0.03906 0.43964 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31566 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31566 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13096 10 4XX -0.00042 0.00349 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00349 0.00000 0.00000 0.00000 12 4ZZ -0.00060 0.01072 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 -0.00018 0.00000 0.00000 0.00014 18 2PX 0.00000 0.00000 -0.00017 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00017 0.00000 20 2PZ 0.00000 0.00014 0.00000 0.00000 0.00918 21 3S 0.00024 -0.00468 0.00000 0.00000 -0.00588 22 3PX 0.00000 0.00000 -0.00225 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00225 0.00000 24 3PZ 0.00027 -0.00165 0.00000 0.00000 0.04509 25 4XX 0.00000 -0.00001 0.00000 0.00000 0.00004 26 4YY 0.00000 -0.00001 0.00000 0.00000 0.00004 27 4ZZ -0.00001 0.00078 0.00000 0.00000 0.00471 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00055 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00055 0.00000 6 7 8 9 10 6 3S 0.56907 7 3PX 0.00000 0.41684 8 3PY 0.00000 0.00000 0.41684 9 3PZ 0.00000 0.00000 0.00000 0.15925 10 4XX 0.00486 0.00000 0.00000 0.00000 0.00025 11 4YY 0.00486 0.00000 0.00000 0.00000 0.00008 12 4ZZ 0.01134 0.00000 0.00000 0.00000 0.00023 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 0.00024 0.00000 0.00000 0.00027 0.00000 17 2S -0.00468 0.00000 0.00000 -0.00165 -0.00001 18 2PX 0.00000 -0.00225 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00225 0.00000 0.00000 20 2PZ -0.00588 0.00000 0.00000 0.04509 0.00004 21 3S -0.01483 0.00000 0.00000 -0.02363 -0.00019 22 3PX 0.00000 -0.00654 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00654 0.00000 0.00000 24 3PZ -0.02363 0.00000 0.00000 0.07081 0.00043 25 4XX -0.00019 0.00000 0.00000 0.00043 0.00000 26 4YY -0.00019 0.00000 0.00000 0.00043 0.00000 27 4ZZ -0.00017 0.00000 0.00000 0.00789 0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00170 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00170 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00025 12 4ZZ 0.00023 0.00362 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00039 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00039 16 2 F 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 17 2S -0.00001 0.00078 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00055 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00055 20 2PZ 0.00004 0.00471 0.00000 0.00000 0.00000 21 3S -0.00019 -0.00017 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00170 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00170 24 3PZ 0.00043 0.00789 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 27 4ZZ 0.00003 0.00124 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 0.00008 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 16 17 18 19 20 16 2 F 1S 2.08843 17 2S -0.05468 0.60328 18 2PX 0.00000 0.00000 0.95810 19 2PY 0.00000 0.00000 0.00000 0.95810 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.43280 21 3S -0.03906 0.43964 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31566 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31566 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13096 25 4XX -0.00042 0.00349 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00349 0.00000 0.00000 0.00000 27 4ZZ -0.00060 0.01072 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 0.56907 22 3PX 0.00000 0.41684 23 3PY 0.00000 0.00000 0.41684 24 3PZ 0.00000 0.00000 0.00000 0.15925 25 4XX 0.00486 0.00000 0.00000 0.00000 0.00025 26 4YY 0.00486 0.00000 0.00000 0.00000 0.00008 27 4ZZ 0.01134 0.00000 0.00000 0.00000 0.00023 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 0.00023 0.00362 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00039 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00039 Gross orbital populations: 1 1 1 F 1S 1.99375 2 2S 1.00032 3 2PX 1.27188 4 2PY 1.27188 5 2PZ 0.61708 6 3S 0.94136 7 3PX 0.72541 8 3PY 0.72541 9 3PZ 0.38985 10 4XX 0.00879 11 4YY 0.00879 12 4ZZ 0.04005 13 4XY 0.00000 14 4XZ 0.00271 15 4YZ 0.00271 16 2 F 1S 1.99375 17 2S 1.00032 18 2PX 1.27188 19 2PY 1.27188 20 2PZ 0.61708 21 3S 0.94136 22 3PX 0.72541 23 3PY 0.72541 24 3PZ 0.38985 25 4XX 0.00879 26 4YY 0.00879 27 4ZZ 0.04005 28 4XY 0.00000 29 4XZ 0.00271 30 4YZ 0.00271 Condensed to atoms (all electrons): 1 2 1 F 8.899623 0.100377 2 F 0.100377 8.899623 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): = 57.0007 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= -9.2903 YY= -9.2903 ZZ= -8.1494 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3803 YY= -0.3803 ZZ= 0.7606 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= -4.8180 YYYY= -4.8180 ZZZZ= -31.2089 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6060 XXZZ= -6.8485 YYZZ= -6.8485 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.819957493144D+01 E-N=-5.325554745224D+02 KE= 1.979945632331D+02 Symmetry AG KE= 8.798819897931D+01 Symmetry B1G KE= 5.292215953856D-35 Symmetry B2G KE= 7.293308216482D+00 Symmetry B3G KE= 7.293308216482D+00 Symmetry AU KE= 8.105207530180D-35 Symmetry B1U KE= 8.295899015151D+01 Symmetry B2U KE= 6.230378834659D+00 Symmetry B3U KE= 6.230378834659D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.803643 37.093372 2 (SGU)--O -24.803605 37.091116 3 (SGG)--O -1.288296 3.680705 4 (SGU)--O -1.115689 4.388379 5 (SGG)--O -0.564714 3.220022 6 (PIU)--O -0.503254 3.115189 7 (PIU)--O -0.503254 3.115189 8 (PIG)--O -0.408002 3.646654 9 (PIG)--O -0.408002 3.646654 10 (SGU)--V -0.194439 4.294203 11 (SGG)--V 0.838343 2.192732 12 (SGU)--V 0.979536 3.293562 13 (PIU)--V 1.044937 4.553253 14 (PIU)--V 1.044937 4.553253 15 (PIG)--V 1.235324 4.343618 16 (PIG)--V 1.235324 4.343618 17 (SGG)--V 1.251582 4.347784 18 (PIU)--V 1.555053 2.594250 19 (PIU)--V 1.555053 2.594250 20 (SGU)--V 1.559378 3.390959 21 (DLTG)--V 1.729679 2.706107 22 (DLTG)--V 1.729680 2.706107 23 (SGG)--V 1.809818 4.025727 24 (DLTU)--V 1.900554 2.901083 25 (DLTU)--V 1.900555 2.901083 26 (PIG)--V 2.313341 3.531500 27 (PIG)--V 2.313341 3.531500 28 (SGG)--V 3.286050 9.840926 29 (SGU)--V 3.415322 6.053370 30 (SGU)--V 3.813509 10.275770 Total kinetic energy from orbitals= 1.979945632331D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 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 -24.72641 2 F 1 S Val( 2S) 1.97209 -1.24752 3 F 1 S Ryd( 3S) 0.00099 1.30411 4 F 1 S Ryd( 4S) 0.00000 3.39886 5 F 1 px Val( 2p) 1.99963 -0.45526 6 F 1 px Ryd( 3p) 0.00003 1.17681 7 F 1 py Val( 2p) 1.99963 -0.45526 8 F 1 py Ryd( 3p) 0.00003 1.17681 9 F 1 pz Val( 2p) 1.02536 -0.40649 10 F 1 pz Ryd( 3p) 0.00029 1.53410 11 F 1 dxy Ryd( 3d) 0.00000 1.81512 12 F 1 dxz Ryd( 3d) 0.00033 1.89715 13 F 1 dyz Ryd( 3d) 0.00033 1.89715 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81512 15 F 1 dz2 Ryd( 3d) 0.00129 2.23492 16 F 2 S Cor( 1S) 2.00000 -24.72641 17 F 2 S Val( 2S) 1.97209 -1.24752 18 F 2 S Ryd( 3S) 0.00099 1.30411 19 F 2 S Ryd( 4S) 0.00000 3.39886 20 F 2 px Val( 2p) 1.99963 -0.45526 21 F 2 px Ryd( 3p) 0.00003 1.17681 22 F 2 py Val( 2p) 1.99963 -0.45526 23 F 2 py Ryd( 3p) 0.00003 1.17681 24 F 2 pz Val( 2p) 1.02536 -0.40649 25 F 2 pz Ryd( 3p) 0.00029 1.53410 26 F 2 dxy Ryd( 3d) 0.00000 1.81512 27 F 2 dxz Ryd( 3d) 0.00033 1.89715 28 F 2 dyz Ryd( 3d) 0.00033 1.89715 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81512 30 F 2 dz2 Ryd( 3d) 0.00129 2.23492 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 2.00000 6.99671 0.00329 9.00000 F 2 0.00000 2.00000 6.99671 0.00329 9.00000 ======================================================================= * Total * 0.00000 4.00000 13.99342 0.00659 18.00000 Natural Population -------------------------------------------------------- Core 4.00000 ( 99.9999% of 4) Valence 13.99342 ( 99.9530% of 14) Natural Minimal Basis 17.99341 ( 99.9634% of 18) Natural Rydberg Basis 0.00659 ( 0.0366% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.97)2p( 5.02) F 2 [core]2S( 1.97)2p( 5.02) 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 17.99944 0.00056 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.00000 (100.000% of 4) Valence Lewis 13.99945 ( 99.996% of 14) ================== ============================ Total Lewis 17.99944 ( 99.997% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00056 ( 0.003% of 18) ================== ============================ Total non-Lewis 0.00056 ( 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( 2.85%)p33.99( 97.03%)d 0.04( 0.12%) 0.0000 -0.1660 0.0312 0.0000 0.0000 0.0000 0.0000 0.0000 0.9849 -0.0168 0.0000 0.0000 0.0000 0.0000 -0.0343 ( 50.00%) 0.7071* F 2 s( 2.85%)p33.99( 97.03%)d 0.04( 0.12%) 0.0000 -0.1660 0.0312 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9849 0.0168 0.0000 0.0000 0.0000 0.0000 -0.0343 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( 97.23%)p 0.03( 2.77%)d 0.00( 0.00%) 0.0000 0.9860 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.1664 0.0011 0.0000 0.0000 0.0000 0.0000 0.0056 5. (1.99989) 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 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0000 6. (1.99989) 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 0.0040 0.0000 0.0000 0.0000 0.0000 -0.0105 0.0000 0.0000 7. (1.99995) LP ( 1) F 2 s( 97.23%)p 0.03( 2.77%)d 0.00( 0.00%) 0.0000 0.9860 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1664 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0056 8. (1.99989) 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 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.0000 0.0000 0.0000 9. (1.99989) 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 0.0040 0.0000 0.0000 0.0000 0.0000 0.0105 0.0000 0.0000 10. (0.00011) RY*( 1) F 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0106 -0.0370 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0000 0.0000 0.0000 11. (0.00011) RY*( 2) F 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 -0.0370 0.0000 0.0000 0.0000 0.0000 0.9993 0.0000 0.0000 12. (0.00005) RY*( 3) F 1 s( 0.45%)p 5.19( 2.31%)d99.99( 97.24%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 14. (0.00000) RY*( 5) F 1 s( 0.01%)p99.99( 97.81%)d99.99( 2.18%) 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( 99.61%)p 0.00( 0.09%)d 0.00( 0.30%) 17. (0.00000) RY*( 8) F 1 s( 99.84%)p 0.00( 0.00%)d 0.00( 0.16%) 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( 99.86%)d 0.00( 0.14%) 20. (0.00011) RY*( 1) F 2 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 -0.0106 0.0370 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0000 0.0000 0.0000 21. (0.00011) RY*( 2) F 2 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0106 0.0370 0.0000 0.0000 0.0000 0.0000 0.9993 0.0000 0.0000 22. (0.00005) RY*( 3) F 2 s( 0.45%)p 5.19( 2.31%)d99.99( 97.24%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 24. (0.00000) RY*( 5) F 2 s( 0.01%)p99.99( 97.81%)d99.99( 2.18%) 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( 99.61%)p 0.00( 0.09%)d 0.00( 0.30%) 27. (0.00000) RY*( 8) F 2 s( 99.84%)p 0.00( 0.00%)d 0.00( 0.16%) 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( 99.86%)d 0.00( 0.14%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 2.85%)p33.99( 97.03%)d 0.04( 0.12%) ( 50.00%) -0.7071* F 2 s( 2.85%)p33.99( 97.03%)d 0.04( 0.12%) 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 -0.67357 2. CR ( 1) F 1 2.00000 -24.72640 3. CR ( 1) F 2 2.00000 -24.72640 4. LP ( 1) F 1 1.99995 -1.22467 5. LP ( 2) F 1 1.99989 -0.45549 6. LP ( 3) F 1 1.99989 -0.45549 7. LP ( 1) F 2 1.99995 -1.22467 8. LP ( 2) F 2 1.99989 -0.45549 9. LP ( 3) F 2 1.99989 -0.45549 10. RY*( 1) F 1 0.00011 1.90205 11. RY*( 2) F 1 0.00011 1.90205 12. RY*( 3) F 1 0.00005 2.30379 13. RY*( 4) F 1 0.00000 1.17215 14. RY*( 5) F 1 0.00000 1.42557 15. RY*( 6) F 1 0.00000 1.81512 16. RY*( 7) F 1 0.00000 1.34899 17. RY*( 8) F 1 0.00000 3.39137 18. RY*( 9) F 1 0.00000 1.81512 19. RY*( 10) F 1 0.00000 1.17215 20. RY*( 1) F 2 0.00011 1.90205 21. RY*( 2) F 2 0.00011 1.90205 22. RY*( 3) F 2 0.00005 2.30379 23. RY*( 4) F 2 0.00000 1.17215 24. RY*( 5) F 2 0.00000 1.42557 25. RY*( 6) F 2 0.00000 1.81512 26. RY*( 7) F 2 0.00000 1.34899 27. RY*( 8) F 2 0.00000 3.39137 28. RY*( 9) F 2 0.00000 1.81512 29. RY*( 10) F 2 0.00000 1.17215 30. BD*( 1) F 1 - F 2 0.00000 -0.18055 ------------------------------- Total Lewis 17.99944 ( 99.9969%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00056 ( 0.0031%) ------------------------------- 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 -0.063859120 0.000000000 0.000000000 2 9 0.063859120 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.063859120 RMS 0.036869080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063859120 RMS 0.063859120 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 0.30367 ITU= 0 Eigenvalues --- 0.30367 RFO step: Lambda=-1.28826682D-02 EMin= 3.03665671D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.00173576 Iteration 2 RMS(Cart)= 0.00122737 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.06386 0.00000 -0.20174 -0.20174 2.67065 Item Value Threshold Converged? Maximum Force 0.063859 0.000450 NO RMS Force 0.063859 0.000300 NO Maximum Displacement 0.100868 0.001800 NO RMS Displacement 0.142649 0.001200 NO Predicted change in Energy=-6.703479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.643841 1.563467 0.000000 2 9 0 -3.057087 1.563467 0.000000 --------------------------------------------------------------------- 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 0.706623 2 9 0 0.000000 0.000000 -0.706623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 26.6375661 26.6375661 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 30.3297181753 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= 1.01D-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: "\\icnas3.cc.ic.ac.uk\dav16\1st Year Labs\GaussView\DIEGOV_F2_OPTF_LOG.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) = -199.498177053 A.U. after 9 cycles NFock= 9 Conv=0.22D-09 -V/T= 2.0067 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 -0.007667689 0.000000000 0.000000000 2 9 0.007667689 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007667689 RMS 0.004426942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007667689 RMS 0.007667689 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= -7.87D-03 DEPred=-6.70D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 5.0454D-01 6.0521D-01 Trust test= 1.17D+00 RLast= 2.02D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.27854 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27854 RFO step: Lambda= 0.00000000D+00 EMin= 2.78539762D-01 Quartic linear search produced a step of 0.09707. Iteration 1 RMS(Cart)= 0.01384752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67065 -0.00767 -0.01958 0.00000 -0.01958 2.65106 Item Value Threshold Converged? Maximum Force 0.007668 0.000450 NO RMS Force 0.007668 0.000300 NO Maximum Displacement 0.009792 0.001800 NO RMS Displacement 0.013848 0.001200 NO Predicted change in Energy=-9.674800D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.649023 1.563467 0.000000 2 9 0 -3.051906 1.563467 0.000000 --------------------------------------------------------------------- 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 0.701441 2 9 0 0.000000 0.000000 -0.701441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0325618 27.0325618 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 30.5537631330 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: "\\icnas3.cc.ic.ac.uk\dav16\1st Year Labs\GaussView\DIEGOV_F2_OPTF_LOG.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) = -199.498252194 A.U. after 6 cycles NFock= 6 Conv=0.18D-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 0.000073541 0.000000000 0.000000000 2 9 -0.000073541 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073541 RMS 0.000042459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073541 RMS 0.000073541 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= -7.51D-05 DEPred=-9.67D-05 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 8.4853D-01 5.8750D-02 Trust test= 7.77D-01 RLast= 1.96D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.39530 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.39530 RFO step: Lambda= 0.00000000D+00 EMin= 3.95296393D-01 Quartic linear search produced a step of -0.00922. Iteration 1 RMS(Cart)= 0.00012762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.53D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65106 0.00007 0.00018 0.00000 0.00018 2.65125 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-6.834610D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.649023 1.563467 0.000000 2 9 0 -3.051906 1.563467 0.000000 --------------------------------------------------------------------- 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 0.701441 2 9 0 0.000000 0.000000 -0.701441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0325618 27.0325618 ********************************************************************** 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 -1.33656 -1.09049 -0.58752 Alpha occ. eigenvalues -- -0.52331 -0.52331 -0.39191 -0.39191 Alpha virt. eigenvalues -- -0.12684 0.83923 0.96480 1.06243 1.06243 Alpha virt. eigenvalues -- 1.23808 1.24086 1.24086 1.54021 1.54021 Alpha virt. eigenvalues -- 1.60446 1.69300 1.69300 1.93384 1.93384 Alpha virt. eigenvalues -- 2.04297 2.44429 2.44429 3.30176 3.45588 Alpha virt. eigenvalues -- 3.93757 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79731 -24.79724 -1.33656 -1.09049 -0.58752 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 -0.09301 0.04988 0.45987 6 3S 0.00891 0.00879 0.29279 0.41110 0.20531 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 0.09301 0.04988 -0.45987 21 3S 0.00891 -0.00879 0.29279 -0.41110 0.20531 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 0.05076 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 0.59962 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 0.59408 22 3PX 0.00000 0.41976 23 3PY 0.00000 0.00000 0.41976 24 3PZ 0.00000 0.00000 0.00000 0.14883 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 0.64243 6 3S 0.93418 7 3PX 0.72151 8 3PY 0.72151 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 0.64243 21 3S 0.93418 22 3PX 0.72151 23 3PY 0.72151 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 8.928553 0.071447 2 F 0.071447 8.928553 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): = 51.5907 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= -9.2341 YY= -9.2341 ZZ= -8.3841 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2833 YY= -0.2833 ZZ= 0.5667 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= -27.4795 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5902 XXZZ= -6.0768 YYZZ= -6.0768 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.055376313300D+01 E-N=-5.373774357254D+02 KE= 1.982002271416D+02 Symmetry AG KE= 8.804422236227D+01 Symmetry B1G KE= 9.532629222080D-35 Symmetry B2G KE= 7.415491764706D+00 Symmetry B3G KE= 7.415491764706D+00 Symmetry AU KE= 1.570782832027D-34 Symmetry B1U KE= 8.303465354160D+01 Symmetry B2U KE= 6.145183854140D+00 Symmetry B3U KE= 6.145183854140D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797306 37.090219 2 (SGU)--O -24.797235 37.091578 3 (SGG)--O -1.336559 3.616843 4 (SGU)--O -1.090490 4.425748 5 (SGG)--O -0.587519 3.315050 6 (PIU)--O -0.523308 3.072592 7 (PIU)--O -0.523308 3.072592 8 (PIG)--O -0.391911 3.707746 9 (PIG)--O -0.391911 3.707746 10 (SGU)--V -0.126840 4.524364 11 (SGG)--V 0.839226 2.179879 12 (SGU)--V 0.964802 3.323640 13 (PIU)--V 1.062431 4.654784 14 (PIU)--V 1.062431 4.654784 15 (SGG)--V 1.238079 3.967714 16 (PIG)--V 1.240857 4.324235 17 (PIG)--V 1.240857 4.324235 18 (PIU)--V 1.540210 2.570034 19 (PIU)--V 1.540210 2.570034 20 (SGU)--V 1.604461 3.387874 21 (DLTG)--V 1.693000 2.672439 22 (DLTG)--V 1.693001 2.672439 23 (DLTU)--V 1.933840 2.943883 24 (DLTU)--V 1.933841 2.943883 25 (SGG)--V 2.042974 4.718348 26 (PIG)--V 2.444286 3.665587 27 (PIG)--V 2.444286 3.665587 28 (SGG)--V 3.301756 9.970079 29 (SGU)--V 3.455881 6.515328 30 (SGU)--V 3.937569 9.868746 Total kinetic energy from orbitals= 1.982002271416D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 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 -24.69723 2 F 1 S Val( 2S) 1.95212 -1.25741 3 F 1 S Ryd( 3S) 0.00211 1.41047 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 1.18886 7 F 1 py Val( 2p) 1.99925 -0.45684 8 F 1 py Ryd( 3p) 0.00010 1.18886 9 F 1 pz Val( 2p) 1.04268 -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 1.95427 13 F 1 dyz Ryd( 3d) 0.00065 1.95427 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00241 2.31979 16 F 2 S Cor( 1S) 1.99999 -24.69723 17 F 2 S Val( 2S) 1.95212 -1.25741 18 F 2 S Ryd( 3S) 0.00211 1.41047 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 1.18886 22 F 2 py Val( 2p) 1.99925 -0.45684 23 F 2 py Ryd( 3p) 0.00010 1.18886 24 F 2 pz Val( 2p) 1.04268 -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 1.95427 28 F 2 dyz Ryd( 3d) 0.00065 1.95427 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00241 2.31979 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 13.99887 ( 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%)p19.20( 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%)p19.20( 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( 9.89%)d 9.11( 90.11%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3143 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( 9.89%)d 9.11( 90.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3143 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 2.87( 3.70%)d73.70( 95.01%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.13%)d 0.11( 9.87%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d64.76( 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( 98.98%)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( 90.13%)d 0.11( 9.87%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.89%)d 9.11( 90.11%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3143 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( 9.89%)d 9.11( 90.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3143 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 2.87( 3.70%)d73.70( 95.01%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.13%)d 0.11( 9.87%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d64.76( 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( 98.98%)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( 90.13%)d 0.11( 9.87%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.20( 94.83%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.94%)p19.20( 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 -0.77585 2. CR ( 1) F 1 1.99999 -24.69722 3. CR ( 1) F 2 1.99999 -24.69722 4. LP ( 1) F 1 1.99993 -1.21921 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 -1.21921 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 1.81575 11. RY*( 2) F 1 0.00025 1.81575 12. RY*( 3) F 1 0.00007 2.58052 13. RY*( 4) F 1 0.00000 1.32786 14. RY*( 5) F 1 0.00000 1.38523 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32730 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 1.32786 20. RY*( 1) F 2 0.00025 1.81575 21. RY*( 2) F 2 0.00025 1.81575 22. RY*( 3) F 2 0.00007 2.58052 23. RY*( 4) F 2 0.00000 1.32786 24. RY*( 5) F 2 0.00000 1.38523 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32730 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 1.32786 30. BD*( 1) F 1 - F 2 0.00000 -0.09759 ------------------------------- 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-124|FOpt|RB3LYP|6-31G(d,p)|F2|DAV16|09-Mar- 2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine pop=(full,nbo)||Title Card Required||0,1|F,-1.6490228962,1.563 46747,0.|F,-3.0519058638,1.56346747,0.||Version=EM64W-G09RevD.01|State =1-SGG|HF=-199.4982522|RMSD=1.814e-009|RMSF=4.246e-005|Dipole=0.,0.,0. |Quadrupole=0.4213269,-0.2106635,-0.2106635,0.,0.,0.|PG=D*H [C*(F1.F1) ]||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 16:43:41 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: "\\icnas3.cc.ic.ac.uk\dav16\1st Year Labs\GaussView\DIEGOV_F2_OPTF_LOG.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,-1.6490228962,1.56346747,0. F,0,-3.0519058638,1.56346747,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 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 -1.649023 1.563467 0.000000 2 9 0 -3.051906 1.563467 0.000000 --------------------------------------------------------------------- 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 0.701441 2 9 0 0.000000 0.000000 -0.701441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0325618 27.0325618 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 30.5537631330 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: "\\icnas3.cc.ic.ac.uk\dav16\1st Year Labs\GaussView\DIEGOV_F2_OPTF_LOG.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) = -199.498252194 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 4.55D-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= 1.11D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 5.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.79731 -24.79724 -1.33656 -1.09049 -0.58752 Alpha occ. eigenvalues -- -0.52331 -0.52331 -0.39191 -0.39191 Alpha virt. eigenvalues -- -0.12684 0.83923 0.96480 1.06243 1.06243 Alpha virt. eigenvalues -- 1.23808 1.24086 1.24086 1.54021 1.54021 Alpha virt. eigenvalues -- 1.60446 1.69300 1.69300 1.93384 1.93384 Alpha virt. eigenvalues -- 2.04297 2.44429 2.44429 3.30176 3.45588 Alpha virt. eigenvalues -- 3.93757 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79731 -24.79724 -1.33656 -1.09049 -0.58752 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 -0.09301 0.04988 0.45987 6 3S 0.00891 0.00879 0.29279 0.41110 0.20531 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 0.09301 0.04988 -0.45987 21 3S 0.00891 -0.00879 0.29279 -0.41110 0.20531 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 -- -0.52331 -0.52331 -0.39191 -0.39191 -0.12684 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04431 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14653 3 2PX 0.00000 0.46435 0.51435 0.00000 0.00000 4 2PY 0.46435 0.00000 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 -0.16233 7 3PX 0.00000 0.30495 0.34188 0.00000 0.00000 8 3PY 0.30495 0.00000 0.00000 0.34188 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44891 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01966 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01966 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00193 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01823 0.00228 0.00000 0.00000 15 4YZ -0.01823 0.00000 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 0.14653 18 2PX 0.00000 0.46435 -0.51435 0.00000 0.00000 19 2PY 0.46435 0.00000 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 0.16233 22 3PX 0.00000 0.30495 -0.34188 0.00000 0.00000 23 3PY 0.30495 0.00000 0.00000 -0.34188 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.44891 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01966 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01966 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00193 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01823 0.00228 0.00000 0.00000 30 4YZ 0.01823 0.00000 0.00000 0.00228 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83923 0.96480 1.06243 1.06243 1.23808 1 1 F 1S -0.06026 -0.03385 0.00000 0.00000 0.00859 2 2S -1.27692 -0.83895 0.00000 0.00000 0.04862 3 2PX 0.00000 0.00000 0.00000 0.66522 0.00000 4 2PY 0.00000 0.00000 0.66522 0.00000 0.00000 5 2PZ -0.07762 -0.47219 0.00000 0.00000 -0.58046 6 3S 2.33541 1.44587 0.00000 0.00000 0.00427 7 3PX 0.00000 0.00000 0.00000 -0.63874 0.00000 8 3PY 0.00000 0.00000 -0.63874 0.00000 0.00000 9 3PZ 0.11316 0.76036 0.00000 0.00000 0.64862 10 4XX -0.54967 -0.35011 0.00000 0.00000 -0.10420 11 4YY -0.54967 -0.35011 0.00000 0.00000 -0.10420 12 4ZZ -0.66403 -0.53048 0.00000 0.00000 0.31891 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.04766 0.00000 15 4YZ 0.00000 0.00000 0.04766 0.00000 0.00000 16 2 F 1S -0.06026 0.03385 0.00000 0.00000 0.00859 17 2S -1.27692 0.83895 0.00000 0.00000 0.04862 18 2PX 0.00000 0.00000 0.00000 0.66522 0.00000 19 2PY 0.00000 0.00000 0.66522 0.00000 0.00000 20 2PZ 0.07762 -0.47219 0.00000 0.00000 0.58046 21 3S 2.33541 -1.44587 0.00000 0.00000 0.00427 22 3PX 0.00000 0.00000 0.00000 -0.63874 0.00000 23 3PY 0.00000 0.00000 -0.63874 0.00000 0.00000 24 3PZ -0.11316 0.76036 0.00000 0.00000 -0.64862 25 4XX -0.54967 0.35011 0.00000 0.00000 -0.10420 26 4YY -0.54967 0.35011 0.00000 0.00000 -0.10420 27 4ZZ -0.66403 0.53048 0.00000 0.00000 0.31891 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.04766 0.00000 30 4YZ 0.00000 0.00000 -0.04766 0.00000 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 1.60446 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07356 2 2S 0.00000 0.00000 0.00000 0.00000 -1.13974 3 2PX -0.63333 0.00000 0.00000 -0.06218 0.00000 4 2PY 0.00000 -0.63333 -0.06218 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36902 6 3S 0.00000 0.00000 0.00000 0.00000 2.72506 7 3PX 0.86948 0.00000 0.00000 0.17309 0.00000 8 3PY 0.00000 0.86948 0.17309 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17826 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.29447 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.29447 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 0.10295 0.00000 0.00000 0.63248 0.00000 15 4YZ 0.00000 0.10295 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 1.13974 18 2PX 0.63333 0.00000 0.00000 -0.06218 0.00000 19 2PY 0.00000 0.63333 -0.06218 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36902 21 3S 0.00000 0.00000 0.00000 0.00000 -2.72506 22 3PX -0.86948 0.00000 0.00000 0.17309 0.00000 23 3PY 0.00000 -0.86948 0.17309 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17826 25 4XX 0.00000 0.00000 0.00000 0.00000 0.29447 26 4YY 0.00000 0.00000 0.00000 0.00000 0.29447 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 0.10295 0.00000 0.00000 -0.63248 0.00000 30 4YZ 0.00000 0.10295 -0.63248 0.00000 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.69300 1.69300 1.93384 1.93384 2.04297 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03399 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36238 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 0.42094 6 3S 0.00000 0.00000 0.00000 0.00000 0.19910 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 -0.28008 10 4XX 0.59475 0.00000 0.63166 0.00000 -0.31268 11 4YY -0.59475 0.00000 -0.63166 0.00000 -0.31268 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53770 13 4XY 0.00000 0.68676 0.00000 0.72938 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 -0.36238 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 -0.42094 21 3S 0.00000 0.00000 0.00000 0.00000 0.19910 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 0.28008 25 4XX 0.59475 0.00000 -0.63166 0.00000 -0.31268 26 4YY -0.59475 0.00000 0.63166 0.00000 -0.31268 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53770 28 4XY 0.00000 0.68676 0.00000 -0.72938 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 -- 2.44429 2.44429 3.30176 3.45588 3.93757 1 1 F 1S 0.00000 0.00000 -0.35032 0.11387 -0.44538 2 2S 0.00000 0.00000 -0.42838 -0.60709 -1.62766 3 2PX 0.15225 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.15225 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06222 0.04081 0.20935 6 3S 0.00000 0.00000 2.99170 0.63428 6.56610 7 3PX -0.41202 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.41202 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.07648 -1.54288 -1.91244 10 4XX 0.00000 0.00000 -1.42359 0.03610 -2.08672 11 4YY 0.00000 0.00000 -1.42359 0.03610 -2.08672 12 4ZZ 0.00000 0.00000 -1.12664 1.64616 -0.82546 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.86855 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86855 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.35032 -0.11387 0.44538 17 2S 0.00000 0.00000 -0.42838 0.60709 1.62766 18 2PX -0.15225 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.15225 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.06222 0.04081 0.20935 21 3S 0.00000 0.00000 2.99170 -0.63428 -6.56610 22 3PX 0.41202 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.41202 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.07648 -1.54288 -1.91244 25 4XX 0.00000 0.00000 -1.42359 -0.03610 2.08672 26 4YY 0.00000 0.00000 -1.42359 -0.03610 2.08672 27 4ZZ 0.00000 0.00000 -1.12664 -1.64616 0.82546 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.86855 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.86855 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08818 2 2S -0.22236 0.59962 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 0.17536 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 -0.03977 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 -0.04042 0.00000 0.00000 -0.03261 18 2PX 0.00000 0.00000 -0.09787 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.09787 0.00000 20 2PZ -0.00384 0.03261 0.00000 0.00000 -0.43529 21 3S 0.03201 -0.08164 0.00000 0.00000 0.09335 22 3PX 0.00000 0.00000 -0.06848 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.06848 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 0.59408 7 3PX 0.00000 0.41976 8 3PY 0.00000 0.00000 0.41976 9 3PZ 0.10005 0.00000 0.00000 0.14883 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 0.01116 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 -0.08164 0.00000 0.00000 0.00339 -0.00152 18 2PX 0.00000 -0.06848 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.06848 0.00000 0.00000 20 2PZ -0.09335 0.00000 0.00000 -0.25371 0.00559 21 3S -0.08224 0.00000 0.00000 0.07536 -0.00351 22 3PX 0.00000 -0.04777 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.04777 0.00000 0.00000 24 3PZ -0.07536 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 0.01268 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01268 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 -0.01268 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01268 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 0.59962 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 -0.17536 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 0.03977 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 0.59408 22 3PX 0.00000 0.41976 23 3PY 0.00000 0.00000 0.41976 24 3PZ -0.10005 0.00000 0.00000 0.14883 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 0.01116 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 0.59962 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 0.01823 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 0.05076 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 0.59408 7 3PX 0.00000 0.41976 8 3PY 0.00000 0.00000 0.41976 9 3PZ 0.00000 0.00000 0.00000 0.14883 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 0.05076 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 0.59962 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 0.59408 22 3PX 0.00000 0.41976 23 3PY 0.00000 0.00000 0.41976 24 3PZ 0.00000 0.00000 0.00000 0.14883 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 0.64243 6 3S 0.93418 7 3PX 0.72151 8 3PY 0.72151 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 0.64243 21 3S 0.93418 22 3PX 0.72151 23 3PY 0.72151 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 8.928553 0.071447 2 F 0.071447 8.928553 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): = 51.5907 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= -9.2341 YY= -9.2341 ZZ= -8.3841 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2833 YY= -0.2833 ZZ= 0.5667 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= -27.4795 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5902 XXZZ= -6.0768 YYZZ= -6.0768 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.055376313300D+01 E-N=-5.373774357254D+02 KE= 1.982002271416D+02 Symmetry AG KE= 8.804422236227D+01 Symmetry B1G KE= 9.532629222080D-35 Symmetry B2G KE= 7.415491764706D+00 Symmetry B3G KE= 7.415491764706D+00 Symmetry AU KE= 1.570782832027D-34 Symmetry B1U KE= 8.303465354160D+01 Symmetry B2U KE= 6.145183854140D+00 Symmetry B3U KE= 6.145183854140D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797306 37.090219 2 (SGU)--O -24.797235 37.091578 3 (SGG)--O -1.336559 3.616843 4 (SGU)--O -1.090490 4.425748 5 (SGG)--O -0.587519 3.315050 6 (PIU)--O -0.523308 3.072592 7 (PIU)--O -0.523308 3.072592 8 (PIG)--O -0.391911 3.707746 9 (PIG)--O -0.391911 3.707746 10 (SGU)--V -0.126840 4.524364 11 (SGG)--V 0.839226 2.179879 12 (SGU)--V 0.964802 3.323640 13 (PIU)--V 1.062431 4.654784 14 (PIU)--V 1.062431 4.654784 15 (SGG)--V 1.238079 3.967714 16 (PIG)--V 1.240857 4.324235 17 (PIG)--V 1.240857 4.324235 18 (PIU)--V 1.540210 2.570034 19 (PIU)--V 1.540210 2.570034 20 (SGU)--V 1.604461 3.387874 21 (DLTG)--V 1.693000 2.672439 22 (DLTG)--V 1.693001 2.672439 23 (DLTU)--V 1.933840 2.943883 24 (DLTU)--V 1.933841 2.943883 25 (SGG)--V 2.042974 4.718348 26 (PIG)--V 2.444286 3.665587 27 (PIG)--V 2.444286 3.665587 28 (SGG)--V 3.301756 9.970079 29 (SGU)--V 3.455881 6.515328 30 (SGU)--V 3.937569 9.868746 Total kinetic energy from orbitals= 1.982002271416D+02 Exact polarizability: 3.000 0.000 3.000 0.000 0.000 9.822 Approx polarizability: 3.560 0.000 3.560 0.000 0.000 18.674 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 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 -24.69723 2 F 1 S Val( 2S) 1.95212 -1.25741 3 F 1 S Ryd( 3S) 0.00211 1.41047 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 1.18886 7 F 1 py Val( 2p) 1.99925 -0.45684 8 F 1 py Ryd( 3p) 0.00010 1.18886 9 F 1 pz Val( 2p) 1.04268 -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 1.95427 13 F 1 dyz Ryd( 3d) 0.00065 1.95427 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00241 2.31979 16 F 2 S Cor( 1S) 1.99999 -24.69723 17 F 2 S Val( 2S) 1.95212 -1.25741 18 F 2 S Ryd( 3S) 0.00211 1.41047 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 1.18886 22 F 2 py Val( 2p) 1.99925 -0.45684 23 F 2 py Ryd( 3p) 0.00010 1.18886 24 F 2 pz Val( 2p) 1.04268 -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 1.95427 28 F 2 dyz Ryd( 3d) 0.00065 1.95427 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00241 2.31979 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 13.99887 ( 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%)p19.20( 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%)p19.20( 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( 9.89%)d 9.11( 90.11%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3143 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( 9.89%)d 9.11( 90.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3143 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 2.87( 3.70%)d73.70( 95.01%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.13%)d 0.11( 9.87%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d64.76( 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( 98.98%)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( 90.13%)d 0.11( 9.87%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.89%)d 9.11( 90.11%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3143 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( 9.89%)d 9.11( 90.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3143 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 2.87( 3.70%)d73.70( 95.01%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.13%)d 0.11( 9.87%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d64.76( 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( 98.98%)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( 90.13%)d 0.11( 9.87%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.20( 94.83%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.94%)p19.20( 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 -0.77585 2. CR ( 1) F 1 1.99999 -24.69722 3. CR ( 1) F 2 1.99999 -24.69722 4. LP ( 1) F 1 1.99993 -1.21921 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 -1.21921 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 1.81575 11. RY*( 2) F 1 0.00025 1.81575 12. RY*( 3) F 1 0.00007 2.58052 13. RY*( 4) F 1 0.00000 1.32786 14. RY*( 5) F 1 0.00000 1.38523 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32730 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 1.32786 20. RY*( 1) F 2 0.00025 1.81575 21. RY*( 2) F 2 0.00025 1.81575 22. RY*( 3) F 2 0.00007 2.58052 23. RY*( 4) F 2 0.00000 1.32786 24. RY*( 5) F 2 0.00000 1.38523 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32730 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 1.32786 30. BD*( 1) F 1 - F 2 0.00000 -0.09759 ------------------------------- 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 --- -10.2817 -10.2817 -0.0023 -0.0020 -0.0007 1064.8634 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 -- 1064.8634 Red. masses -- 18.9984 Frc consts -- 12.6927 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 66.76175 66.76175 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) 1.29736 Rotational constant (GHZ): 27.032562 Zero-point vibrational energy 6369.3 (Joules/Mol) 1.52230 (Kcal/Mol) Vibrational temperatures: 1532.10 (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= -0.017199 Sum of electronic and zero-point Energies= -199.495826 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 5.279 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 0.311 0.072 Q Log10(Q) Ln(Q) Total Bot 0.814938D+08 7.911125 18.216038 Total V=0 0.106408D+10 9.026976 20.785380 Vib (Bot) 0.770377D-01 -1.113297 -2.563460 Vib (V=0) 0.100590D+01 0.002555 0.005883 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.920610D+07 6.964076 16.035377 Rotational 0.114907D+03 2.060345 4.744121 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000073541 0.000000000 0.000000000 2 9 -0.000073541 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073541 RMS 0.000042459 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073541 RMS 0.000073541 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 0.40763 ITU= 0 Eigenvalues --- 0.40763 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65106 0.00007 0.00000 0.00018 0.00018 2.65125 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-6.633870D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-124|Freq|RB3LYP|6-31G(d,p)|F2|DAV16|09-Mar- 2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ,p) Freq||Title Card Required||0,1|F,-1.6490228962,1.56346747,0.|F,-3. 0519058638,1.56346747,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=-199 .4982522|RMSD=0.000e+000|RMSF=4.246e-005|ZeroPoint=0.0024259|Thermal=0 .004815|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.|Polar=9.8224376,0.,3.0000138,0.,0.,3.0000138|PG=D* H [C*(F1.F1)]|NImag=0||0.40763024,0.,-0.00003800,0.,0.,-0.00003800,-0. 40763024,0.,0.,0.40763024,0.,0.00003800,0.,0.,-0.00003800,0.,0.,0.0000 3800,0.,0.,-0.00003800||-0.00007354,0.,0.,0.00007354,0.,0.|||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 16:43:48 2017.