Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 652. 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 16-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\htl116\Desktop\Modelling_2\tovi_f2_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F -4.94582 3.63796 -1.59403 F -4.12021 5.42045 -1.23559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9968 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 -4.945816 3.637959 -1.594032 2 9 0 -4.120211 5.420452 -1.235587 --------------------------------------------------------------------- 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 0.998422 2 9 0 0.000000 0.000000 -0.998422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 13.3426415 13.3426415 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 21.4655496398 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= 2.08D-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) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (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) = -199.408919572 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0083 ********************************************************************** 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) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.81045 -24.81044 -1.20697 -1.16511 -0.49313 Alpha occ. eigenvalues -- -0.46548 -0.46548 -0.43871 -0.43871 Alpha virt. eigenvalues -- -0.32356 0.79180 0.96267 1.04736 1.04736 Alpha virt. eigenvalues -- 1.07443 1.20407 1.20407 1.45088 1.62482 Alpha virt. eigenvalues -- 1.70160 1.70160 1.80625 1.80625 1.83324 Alpha virt. eigenvalues -- 1.83324 1.93221 1.93221 2.49099 3.32611 Alpha virt. eigenvalues -- 3.56751 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.81045 -24.81044 -1.20697 -1.16511 -0.49313 1 1 F 1S 0.70230 0.70224 -0.16736 -0.17182 -0.01464 2 2S 0.01407 0.01380 0.38084 0.39630 0.04348 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 -0.00011 -0.00012 -0.01864 0.01032 0.45970 6 3S 0.00929 0.01018 0.36120 0.36867 0.02693 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00021 -0.01106 0.00723 0.31161 10 4XX -0.00533 -0.00551 0.00458 0.00678 0.00569 11 4YY -0.00533 -0.00551 0.00458 0.00678 0.00569 12 4ZZ -0.00533 -0.00546 0.01442 0.01312 -0.00363 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 -0.70224 -0.16736 0.17182 -0.01464 17 2S 0.01407 -0.01380 0.38084 -0.39630 0.04348 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 0.00011 -0.00012 0.01864 0.01032 -0.45970 21 3S 0.00929 -0.01018 0.36120 -0.36867 0.02693 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00009 -0.00021 0.01106 0.00723 -0.31161 25 4XX -0.00533 0.00551 0.00458 -0.00678 0.00569 26 4YY -0.00533 0.00551 0.00458 -0.00678 0.00569 27 4ZZ -0.00533 0.00546 0.01442 -0.01312 -0.00363 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 -- -0.46548 -0.46548 -0.43871 -0.43871 -0.32356 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.01146 2 2S 0.00000 0.00000 0.00000 0.00000 -0.05636 3 2PX 0.00000 0.48015 0.00000 0.49786 0.00000 4 2PY 0.48015 0.00000 0.49786 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51299 6 3S 0.00000 0.00000 0.00000 0.00000 0.01346 7 3PX 0.00000 0.32239 0.00000 0.32106 0.00000 8 3PY 0.32239 0.00000 0.32106 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.34396 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01424 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01424 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00866 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00467 0.00000 0.00205 0.00000 15 4YZ -0.00467 0.00000 0.00205 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.01146 17 2S 0.00000 0.00000 0.00000 0.00000 0.05636 18 2PX 0.00000 0.48015 0.00000 -0.49786 0.00000 19 2PY 0.48015 0.00000 -0.49786 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.51299 21 3S 0.00000 0.00000 0.00000 0.00000 -0.01346 22 3PX 0.00000 0.32239 0.00000 -0.32106 0.00000 23 3PY 0.32239 0.00000 -0.32106 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.34396 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01424 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01424 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00866 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00467 0.00000 0.00205 0.00000 30 4YZ 0.00467 0.00000 0.00205 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.79180 0.96267 1.04736 1.04736 1.07443 1 1 F 1S -0.04289 -0.05637 0.00000 0.00000 -0.03556 2 2S -1.22533 -1.16637 0.00000 0.00000 -0.31648 3 2PX 0.00000 0.00000 0.00000 -0.64793 0.00000 4 2PY 0.00000 0.00000 -0.64793 0.00000 0.00000 5 2PZ 0.13647 -0.33996 0.00000 0.00000 -0.64596 6 3S 2.23028 2.23241 0.00000 0.00000 0.75235 7 3PX 0.00000 0.00000 0.00000 0.70243 0.00000 8 3PY 0.00000 0.00000 0.70243 0.00000 0.00000 9 3PZ -0.03386 0.32624 0.00000 0.00000 0.63785 10 4XX -0.55020 -0.51355 0.00000 0.00000 -0.15364 11 4YY -0.55020 -0.51355 0.00000 0.00000 -0.15364 12 4ZZ -0.51924 -0.53247 0.00000 0.00000 -0.25853 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.07291 0.00000 15 4YZ 0.00000 0.00000 -0.07291 0.00000 0.00000 16 2 F 1S -0.04289 0.05637 0.00000 0.00000 -0.03556 17 2S -1.22533 1.16637 0.00000 0.00000 -0.31648 18 2PX 0.00000 0.00000 0.00000 -0.64793 0.00000 19 2PY 0.00000 0.00000 -0.64793 0.00000 0.00000 20 2PZ -0.13647 -0.33996 0.00000 0.00000 0.64596 21 3S 2.23028 -2.23241 0.00000 0.00000 0.75235 22 3PX 0.00000 0.00000 0.00000 0.70243 0.00000 23 3PY 0.00000 0.00000 0.70243 0.00000 0.00000 24 3PZ 0.03386 0.32624 0.00000 0.00000 -0.63785 25 4XX -0.55020 0.51355 0.00000 0.00000 -0.15364 26 4YY -0.55020 0.51355 0.00000 0.00000 -0.15364 27 4ZZ -0.51924 0.53247 0.00000 0.00000 -0.25853 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.07291 0.00000 30 4YZ 0.00000 0.00000 0.07291 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V Eigenvalues -- 1.20407 1.20407 1.45088 1.62482 1.70160 1 1 F 1S 0.00000 0.00000 -0.04262 0.02591 0.00000 2 2S 0.00000 0.00000 -0.69165 0.09711 0.00000 3 2PX 0.00000 -0.64790 0.00000 0.00000 0.00000 4 2PY -0.64790 0.00000 0.00000 0.00000 -0.08484 5 2PZ 0.00000 0.00000 0.48842 -0.10518 0.00000 6 3S 0.00000 0.00000 1.39668 -0.32543 0.00000 7 3PX 0.00000 0.78250 0.00000 0.00000 0.00000 8 3PY 0.78250 0.00000 0.00000 0.00000 0.11837 9 3PZ 0.00000 0.00000 -0.77237 0.15145 0.00000 10 4XX 0.00000 0.00000 -0.12745 -0.23109 0.00000 11 4YY 0.00000 0.00000 -0.12745 -0.23109 0.00000 12 4ZZ 0.00000 0.00000 -0.60900 0.78639 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.08652 0.00000 0.00000 0.00000 15 4YZ 0.08652 0.00000 0.00000 0.00000 0.69224 16 2 F 1S 0.00000 0.00000 0.04262 0.02591 0.00000 17 2S 0.00000 0.00000 0.69165 0.09711 0.00000 18 2PX 0.00000 0.64790 0.00000 0.00000 0.00000 19 2PY 0.64790 0.00000 0.00000 0.00000 -0.08484 20 2PZ 0.00000 0.00000 0.48842 0.10518 0.00000 21 3S 0.00000 0.00000 -1.39668 -0.32543 0.00000 22 3PX 0.00000 -0.78250 0.00000 0.00000 0.00000 23 3PY -0.78250 0.00000 0.00000 0.00000 0.11837 24 3PZ 0.00000 0.00000 -0.77237 -0.15145 0.00000 25 4XX 0.00000 0.00000 0.12745 -0.23109 0.00000 26 4YY 0.00000 0.00000 0.12745 -0.23109 0.00000 27 4ZZ 0.00000 0.00000 0.60900 0.78639 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08652 0.00000 0.00000 0.00000 30 4YZ 0.08652 0.00000 0.00000 0.00000 -0.69224 21 22 23 24 25 (PIU)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- Eigenvalues -- 1.70160 1.80625 1.80625 1.83324 1.83324 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.08484 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 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.11837 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 0.00000 10 4XX 0.00000 0.61135 0.00000 0.61340 0.00000 11 4YY 0.00000 -0.61135 0.00000 -0.61340 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.70592 0.00000 0.70830 14 4XZ 0.69224 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 0.00000 0.00000 0.00000 0.00000 18 2PX -0.08484 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 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.11837 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 0.00000 25 4XX 0.00000 0.61135 0.00000 -0.61340 0.00000 26 4YY 0.00000 -0.61135 0.00000 0.61340 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.70592 0.00000 -0.70830 29 4XZ -0.69224 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 (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 1.93221 1.93221 2.49099 3.32611 3.56751 1 1 F 1S 0.00000 0.00000 0.01090 -0.34248 -0.39317 2 2S 0.00000 0.00000 -0.56078 -0.34455 -0.77296 3 2PX 0.00000 0.10117 0.00000 0.00000 0.00000 4 2PY 0.10117 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.32645 0.02371 0.13931 6 3S 0.00000 0.00000 0.79785 2.96510 4.02124 7 3PX 0.00000 -0.14831 0.00000 0.00000 0.00000 8 3PY -0.14831 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.65323 0.02544 -0.38993 10 4XX 0.00000 0.00000 -0.39675 -1.32602 -1.63642 11 4YY 0.00000 0.00000 -0.39675 -1.32602 -1.63642 12 4ZZ 0.00000 0.00000 0.64078 -1.28840 -1.32087 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.71592 0.00000 0.00000 0.00000 15 4YZ 0.71592 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.01090 -0.34248 0.39317 17 2S 0.00000 0.00000 0.56078 -0.34455 0.77296 18 2PX 0.00000 -0.10117 0.00000 0.00000 0.00000 19 2PY -0.10117 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.32645 -0.02371 0.13931 21 3S 0.00000 0.00000 -0.79785 2.96510 -4.02124 22 3PX 0.00000 0.14831 0.00000 0.00000 0.00000 23 3PY 0.14831 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.65323 -0.02544 -0.38993 25 4XX 0.00000 0.00000 0.39675 -1.32602 1.63642 26 4YY 0.00000 0.00000 0.39675 -1.32602 1.63642 27 4ZZ 0.00000 0.00000 -0.64078 -1.28840 1.32087 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.71592 0.00000 0.00000 0.00000 30 4YZ 0.71592 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08822 2 2S -0.22578 0.60874 3 2PX 0.00000 0.00000 0.95682 4 2PY 0.00000 0.00000 0.00000 0.95682 5 2PZ -0.01109 0.03395 0.00000 0.00000 0.42356 6 3S -0.22103 0.57021 0.00000 0.00000 0.01890 7 3PX 0.00000 0.00000 0.62928 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.62928 0.00000 9 3PZ -0.00807 0.02440 0.00000 0.00000 0.28705 10 4XX -0.01926 0.00905 0.00000 0.00000 0.00521 11 4YY -0.01926 0.00905 0.00000 0.00000 0.00521 12 4ZZ -0.02438 0.02077 0.00000 0.00000 -0.00360 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00245 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00245 0.00000 16 2 F 1S -0.00245 0.00781 0.00000 0.00000 -0.00367 17 2S 0.00781 -0.02022 0.00000 0.00000 0.01760 18 2PX 0.00000 0.00000 -0.03464 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.03464 0.00000 20 2PZ 0.00367 -0.01760 0.00000 0.00000 -0.42313 21 3S 0.00376 -0.01476 0.00000 0.00000 0.00369 22 3PX 0.00000 0.00000 -0.01010 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.01010 0.00000 24 3PZ 0.00252 -0.01295 0.00000 0.00000 -0.28676 25 4XX 0.00089 -0.00139 0.00000 0.00000 0.00492 26 4YY 0.00089 -0.00139 0.00000 0.00000 0.00492 27 4ZZ -0.00003 0.00027 0.00000 0.00000 -0.00414 28 4XY 0.00000 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28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 16 17 18 19 20 16 2 F 1S 2.08822 17 2S -0.22578 0.60874 18 2PX 0.00000 0.00000 0.95682 19 2PY 0.00000 0.00000 0.00000 0.95682 20 2PZ 0.01109 -0.03395 0.00000 0.00000 0.42356 21 3S -0.22103 0.57021 0.00000 0.00000 -0.01890 22 3PX 0.00000 0.00000 0.62928 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.62928 0.00000 24 3PZ 0.00807 -0.02440 0.00000 0.00000 0.28705 25 4XX -0.01926 0.00905 0.00000 0.00000 -0.00521 26 4YY -0.01926 0.00905 0.00000 0.00000 -0.00521 27 4ZZ -0.02438 0.02077 0.00000 0.00000 0.00360 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00245 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00245 0.00000 21 22 23 24 25 21 3S 0.53459 22 3PX 0.00000 0.41403 23 3PY 0.00000 0.00000 0.41403 24 3PZ -0.01412 0.00000 0.00000 0.19455 25 4XX 0.00840 0.00000 0.00000 -0.00355 0.00032 26 4YY 0.00840 0.00000 0.00000 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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 0.00000 0.00000 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 0.00000 0.00000 0.00028 21 3S 0.00000 -0.00021 0.00000 0.00000 -0.00007 22 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00008 0.00000 24 3PZ 0.00001 -0.00065 0.00000 0.00000 0.01702 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 6 7 8 9 10 6 3S 0.53459 7 3PX 0.00000 0.41403 8 3PY 0.00000 0.00000 0.41403 9 3PZ 0.00000 0.00000 0.00000 0.19455 10 4XX 0.00596 0.00000 0.00000 0.00000 0.00032 11 4YY 0.00596 0.00000 0.00000 0.00000 0.00011 12 4ZZ 0.01395 0.00000 0.00000 0.00000 0.00013 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 0.00001 0.00000 17 2S -0.00021 0.00000 0.00000 -0.00065 0.00000 18 2PX 0.00000 -0.00008 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00008 0.00000 0.00000 20 2PZ -0.00007 0.00000 0.00000 0.01702 0.00000 21 3S -0.00074 0.00000 0.00000 -0.00061 -0.00003 22 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 24 3PZ -0.00061 0.00000 0.00000 0.06222 -0.00022 25 4XX -0.00003 0.00000 0.00000 -0.00022 0.00000 26 4YY -0.00003 0.00000 0.00000 -0.00022 0.00000 27 4ZZ 0.00005 0.00000 0.00000 0.00059 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00022 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00022 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00032 12 4ZZ 0.00013 0.00090 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00005 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 20 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 21 3S -0.00003 0.00005 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00022 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00022 24 3PZ -0.00022 0.00059 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00001 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 16 17 18 19 20 16 2 F 1S 2.08822 17 2S -0.05516 0.60874 18 2PX 0.00000 0.00000 0.95682 19 2PY 0.00000 0.00000 0.00000 0.95682 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.42356 21 3S -0.03794 0.43536 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31433 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31433 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14339 25 4XX -0.00044 0.00405 0.00000 0.00000 0.00000 26 4YY -0.00044 0.00405 0.00000 0.00000 0.00000 27 4ZZ -0.00056 0.00929 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 0.53459 22 3PX 0.00000 0.41403 23 3PY 0.00000 0.00000 0.41403 24 3PZ 0.00000 0.00000 0.00000 0.19455 25 4XX 0.00596 0.00000 0.00000 0.00000 0.00032 26 4YY 0.00596 0.00000 0.00000 0.00000 0.00011 27 4ZZ 0.01395 0.00000 0.00000 0.00000 0.00013 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 0.00032 27 4ZZ 0.00013 0.00090 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00005 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 Gross orbital populations: 1 1 1 F 1S 1.99369 2 2S 1.00547 3 2PX 1.27108 4 2PY 1.27108 5 2PZ 0.58424 6 3S 0.95624 7 3PX 0.72863 8 3PY 0.72863 9 3PZ 0.41608 10 4XX 0.00986 11 4YY 0.00986 12 4ZZ 0.02456 13 4XY 0.00000 14 4XZ 0.00029 15 4YZ 0.00029 16 2 F 1S 1.99369 17 2S 1.00547 18 2PX 1.27108 19 2PY 1.27108 20 2PZ 0.58424 21 3S 0.95624 22 3PX 0.72863 23 3PY 0.72863 24 3PZ 0.41608 25 4XX 0.00986 26 4YY 0.00986 27 4ZZ 0.02456 28 4XY 0.00000 29 4XZ 0.00029 30 4YZ 0.00029 Condensed to atoms (all electrons): 1 2 1 F 8.905974 0.094026 2 F 0.094026 8.905974 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): = 83.6368 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= -9.3729 YY= -9.3729 ZZ= -7.5635 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6031 YY= -0.6031 ZZ= 1.2063 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= -4.8880 YYYY= -4.8880 ZZZZ= -50.0131 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6293 XXZZ= -10.6924 YYZZ= -10.6924 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.146554963976D+01 E-N=-5.189553030661D+02 KE= 1.977735845698D+02 Symmetry AG KE= 8.816831549788D+01 Symmetry B1G KE= 3.960093718911D-32 Symmetry B2G KE= 6.968901032160D+00 Symmetry B3G KE= 6.968901032160D+00 Symmetry AU KE= 4.034141592298D-32 Symmetry B1U KE= 8.261498736500D+01 Symmetry B2U KE= 6.526239821289D+00 Symmetry B3U KE= 6.526239821289D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.810449 37.094232 2 (SGU)--O -24.810436 37.091909 3 (SGG)--O -1.206969 3.931654 4 (SGU)--O -1.165105 4.215585 5 (SGG)--O -0.493129 3.058272 6 (PIU)--O -0.465480 3.263120 7 (PIU)--O -0.465480 3.263120 8 (PIG)--O -0.438713 3.484451 9 (PIG)--O -0.438713 3.484451 10 (SGU)--V -0.323562 3.747618 11 (SGG)--V 0.791798 2.399805 12 (SGU)--V 0.962666 2.893323 13 (PIU)--V 1.047363 4.406894 14 (PIU)--V 1.047363 4.406894 15 (SGG)--V 1.074430 4.522537 16 (PIG)--V 1.204065 4.457259 17 (PIG)--V 1.204065 4.457259 18 (SGU)--V 1.450883 3.682189 19 (SGG)--V 1.624825 2.676970 20 (PIU)--V 1.701603 2.730760 21 (PIU)--V 1.701603 2.730760 22 (DLTG)--V 1.806251 2.784739 23 (DLTG)--V 1.806254 2.784739 24 (DLTU)--V 1.833236 2.815364 25 (DLTU)--V 1.833239 2.815364 26 (PIG)--V 1.932207 3.012064 27 (PIG)--V 1.932207 3.012064 28 (SGU)--V 2.490990 4.452476 29 (SGG)--V 3.326113 9.982335 30 (SGU)--V 3.567509 10.521065 Total kinetic energy from orbitals= 1.977735845698D+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 -24.79928 2 F 1 S Val( 2S) 1.99707 -1.19414 3 F 1 S Ryd( 3S) 0.00001 1.18983 4 F 1 S Ryd( 4S) 0.00000 3.21706 5 F 1 px Val( 2p) 1.99992 -0.45202 6 F 1 px Ryd( 3p) 0.00005 1.13891 7 F 1 py Val( 2p) 1.99992 -0.45202 8 F 1 py Ryd( 3p) 0.00005 1.13891 9 F 1 pz Val( 2p) 1.00269 -0.41100 10 F 1 pz Ryd( 3p) 0.00004 1.33219 11 F 1 dxy Ryd( 3d) 0.00000 1.81975 12 F 1 dxz Ryd( 3d) 0.00004 1.80363 13 F 1 dyz Ryd( 3d) 0.00004 1.80363 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81974 15 F 1 dz2 Ryd( 3d) 0.00018 1.90512 16 F 2 S Cor( 1S) 2.00000 -24.79928 17 F 2 S Val( 2S) 1.99707 -1.19414 18 F 2 S Ryd( 3S) 0.00001 1.18983 19 F 2 S Ryd( 4S) 0.00000 3.21706 20 F 2 px Val( 2p) 1.99992 -0.45202 21 F 2 px Ryd( 3p) 0.00005 1.13891 22 F 2 py Val( 2p) 1.99992 -0.45202 23 F 2 py Ryd( 3p) 0.00005 1.13891 24 F 2 pz Val( 2p) 1.00269 -0.41100 25 F 2 pz Ryd( 3p) 0.00004 1.33219 26 F 2 dxy Ryd( 3d) 0.00000 1.81975 27 F 2 dxz Ryd( 3d) 0.00004 1.80363 28 F 2 dyz Ryd( 3d) 0.00004 1.80363 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81974 30 F 2 dz2 Ryd( 3d) 0.00018 1.90512 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 2.00000 6.99960 0.00040 9.00000 F 2 0.00000 2.00000 6.99960 0.00040 9.00000 ======================================================================= * Total * 0.00000 4.00000 13.99919 0.00081 18.00000 Natural Population -------------------------------------------------------- Core 4.00000 (100.0000% of 4) Valence 13.99919 ( 99.9942% of 14) Natural Minimal Basis 17.99919 ( 99.9955% of 18) Natural Rydberg Basis 0.00081 ( 0.0045% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 2.00)2p( 5.00) F 2 [core]2S( 2.00)2p( 5.00) 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 17.99970 0.00030 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.00000 (100.000% of 4) Valence Lewis 13.99970 ( 99.998% of 14) ================== ============================ Total Lewis 17.99970 ( 99.998% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00030 ( 0.002% of 18) ================== ============================ Total non-Lewis 0.00030 ( 0.002% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 0.28%)p99.99( 99.71%)d 0.03( 0.01%) 0.0000 -0.0529 -0.0026 -0.0014 0.0000 0.0000 0.0000 0.0000 0.9985 0.0060 0.0000 0.0000 0.0000 0.0000 -0.0088 ( 50.00%) 0.7071* F 2 s( 0.28%)p99.99( 99.71%)d 0.03( 0.01%) 0.0000 -0.0529 -0.0026 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.9985 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0088 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. (1.99999) LP ( 1) F 1 s( 99.71%)p 0.00( 0.28%)d 0.00( 0.01%) 0.0000 0.9986 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0530 0.0010 0.0000 0.0000 0.0000 0.0000 0.0071 5. (1.99993) LP ( 2) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0000 6. (1.99993) LP ( 3) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 7. (1.99999) LP ( 1) F 2 s( 99.71%)p 0.00( 0.28%)d 0.00( 0.01%) 0.0000 0.9986 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0530 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0071 8. (1.99993) LP ( 2) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 0.0000 9. (1.99993) LP ( 3) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 10. (0.00007) RY*( 1) F 1 s( 0.00%)p 1.00( 59.71%)d 0.67( 40.29%) 11. (0.00007) RY*( 2) F 1 s( 0.00%)p 1.00( 59.71%)d 0.67( 40.29%) 12. (0.00000) RY*( 3) F 1 s(100.00%)p 0.00( 0.00%) 13. (0.00000) RY*( 4) F 1 s(100.00%)p 0.00( 0.00%) 14. (0.00000) RY*( 5) F 1 s( 0.00%)p 1.00(100.00%) 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( 0.00%)p 1.00( 40.29%)d 1.48( 59.71%) 17. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 40.29%)d 1.48( 59.71%) 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( 0.01%)p 0.00( 0.01%)d 1.00( 99.99%) 20. (0.00007) RY*( 1) F 2 s( 0.00%)p 1.00( 59.71%)d 0.67( 40.29%) 21. (0.00007) RY*( 2) F 2 s( 0.00%)p 1.00( 59.71%)d 0.67( 40.29%) 22. (0.00000) RY*( 3) F 2 s(100.00%)p 0.00( 0.00%) 23. (0.00000) RY*( 4) F 2 s(100.00%)p 0.00( 0.00%) 24. (0.00000) RY*( 5) F 2 s( 0.00%)p 1.00(100.00%) 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( 0.00%)p 1.00( 40.29%)d 1.48( 59.71%) 27. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 40.29%)d 1.48( 59.71%) 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( 0.01%)p 0.00( 0.01%)d 1.00( 99.99%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 0.28%)p99.99( 99.71%)d 0.03( 0.01%) ( 50.00%) -0.7071* F 2 s( 0.28%)p99.99( 99.71%)d 0.03( 0.01%) 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 -0.50377 2. CR ( 1) F 1 2.00000 -24.79928 3. CR ( 1) F 2 2.00000 -24.79928 4. LP ( 1) F 1 1.99999 -1.19187 5. LP ( 2) F 1 1.99993 -0.45203 6. LP ( 3) F 1 1.99993 -0.45203 7. LP ( 1) F 2 1.99999 -1.19187 8. LP ( 2) F 2 1.99993 -0.45203 9. LP ( 3) F 2 1.99993 -0.45203 10. RY*( 1) F 1 0.00007 1.41802 11. RY*( 2) F 1 0.00007 1.41802 12. RY*( 3) F 1 0.00000 1.18980 13. RY*( 4) F 1 0.00000 3.21705 14. RY*( 5) F 1 0.00000 1.33227 15. RY*( 6) F 1 0.00000 1.81975 16. RY*( 7) F 1 0.00000 1.52453 17. RY*( 8) F 1 0.00000 1.52453 18. RY*( 9) F 1 0.00000 1.81974 19. RY*( 10) F 1 0.00000 1.90526 20. RY*( 1) F 2 0.00007 1.41802 21. RY*( 2) F 2 0.00007 1.41802 22. RY*( 3) F 2 0.00000 1.18980 23. RY*( 4) F 2 0.00000 3.21705 24. RY*( 5) F 2 0.00000 1.33227 25. RY*( 6) F 2 0.00000 1.81975 26. RY*( 7) F 2 0.00000 1.52453 27. RY*( 8) F 2 0.00000 1.52453 28. RY*( 9) F 2 0.00000 1.81974 29. RY*( 10) F 2 0.00000 1.90526 30. BD*( 1) F 1 - F 2 0.00000 -0.32314 ------------------------------- Total Lewis 17.99970 ( 99.9983%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00030 ( 0.0017%) ------------------------------- 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 0.035470757 0.076581828 0.015399979 2 9 -0.035470757 -0.076581828 -0.015399979 ------------------------------------------------------------------- Cartesian Forces: Max 0.076581828 RMS 0.049531506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085791085 RMS 0.085791085 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 0.08923 ITU= 0 Eigenvalues --- 0.08923 RFO step: Lambda=-5.20827835D-02 EMin= 8.92328266D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77349 -0.08579 0.00000 -0.30000 -0.30000 3.47349 Item Value Threshold Converged? Maximum Force 0.085791 0.000450 NO RMS Force 0.085791 0.000300 NO Maximum Displacement 0.133898 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-2.172185D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -4.912997 3.708815 -1.579783 2 9 0 -4.153030 5.349596 -1.249835 --------------------------------------------------------------------- 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 0.919045 2 9 0 0.000000 0.000000 -0.919045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 15.7469393 15.7469393 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 23.3194971334 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= 1.84D-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\htl116\Desktop\Modelling_2\tovi_f2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) = -199.436265494 A.U. after 9 cycles NFock= 9 Conv=0.81D-09 -V/T= 2.0084 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 0.039532579 0.085351354 0.017163460 2 9 -0.039532579 -0.085351354 -0.017163460 ------------------------------------------------------------------- Cartesian Forces: Max 0.085351354 RMS 0.055203451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.095615181 RMS 0.095615181 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= -2.73D-02 DEPred=-2.17D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.26D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 -0.03275 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03275 RFO step: Lambda=-1.13380473D-01 EMin=-3.27469857D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785 Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47349 -0.09562 0.00000 -0.50454 -0.50454 2.96895 Item Value Threshold Converged? Maximum Force 0.095615 0.000450 NO RMS Force 0.095615 0.000300 NO Maximum Displacement 0.225189 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-5.240949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -4.857803 3.827980 -1.555820 2 9 0 -4.208224 5.230431 -1.273799 --------------------------------------------------------------------- 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 0.785550 2 9 0 0.000000 0.000000 -0.785550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 21.5537050 21.5537050 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 27.2823685923 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= 1.35D-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\htl116\Desktop\Modelling_2\tovi_f2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (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) = -199.483362145 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0078 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 0.032663900 0.070521785 0.014181354 2 9 -0.032663900 -0.070521785 -0.014181354 ------------------------------------------------------------------- Cartesian Forces: Max 0.070521785 RMS 0.045611999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.079002300 RMS 0.079002300 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.71D-02 DEPred=-5.24D-02 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 8.99D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.03293 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.03293 RFO step: Lambda= 0.00000000D+00 EMin= 3.29269275D-02 Quartic linear search produced a step of 0.91775. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.26304191 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.06304191 Iteration 3 RMS(Cart)= 0.04457737 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.84D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96895 -0.07900 -0.46304 0.00000 -0.46304 2.50591 Item Value Threshold Converged? Maximum Force 0.079002 0.000450 NO RMS Force 0.079002 0.000300 NO Maximum Displacement 0.206668 0.001800 NO RMS Displacement 0.327420 0.001200 NO Predicted change in Energy=-3.305148D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -4.807149 3.937344 -1.533828 2 9 0 -4.258878 5.121067 -1.295791 --------------------------------------------------------------------- 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 0.663035 2 9 0 0.000000 0.000000 -0.663035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 30.2550172 30.2550172 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 32.3236061755 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= 8.18D-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\htl116\Desktop\Modelling_2\tovi_f2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) = -199.493227597 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0055 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 -0.030849424 -0.066604309 -0.013393582 2 9 0.030849424 0.066604309 0.013393582 ------------------------------------------------------------------- Cartesian Forces: Max 0.066604309 RMS 0.043078258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.074613732 RMS 0.074613732 Search for a local minimum. Step number 4 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 3 4 DE= -9.87D-03 DEPred=-3.31D-02 R= 2.98D-01 Trust test= 2.98D-01 RLast= 4.63D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.33175 ITU= 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.33175 RFO step: Lambda= 0.00000000D+00 EMin= 3.31754052D-01 Quartic linear search produced a step of -0.31649. Iteration 1 RMS(Cart)= 0.10362415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50591 0.07461 0.14655 0.00000 0.14655 2.65246 Item Value Threshold Converged? Maximum Force 0.074614 0.000450 NO RMS Force 0.074614 0.000300 NO Maximum Displacement 0.065408 0.001800 NO RMS Displacement 0.103624 0.001200 NO Predicted change in Energy=-7.372031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -4.823180 3.902732 -1.540788 2 9 0 -4.242847 5.155679 -1.288830 --------------------------------------------------------------------- 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 0.701809 2 9 0 0.000000 0.000000 -0.701809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0042249 27.0042249 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 30.5377449100 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= 9.85D-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\htl116\Desktop\Modelling_2\tovi_f2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) = -199.498251902 A.U. after 9 cycles NFock= 9 Conv=0.23D-09 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000203445 0.000439241 0.000088328 2 9 -0.000203445 -0.000439241 -0.000088328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439241 RMS 0.000284092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000492061 RMS 0.000492061 Search for a local minimum. Step number 5 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 4 5 DE= -5.02D-03 DEPred=-7.37D-03 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.4270D+00 4.3964D-01 Trust test= 6.82D-01 RLast= 1.47D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.51250 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.51250 RFO step: Lambda= 0.00000000D+00 EMin= 5.12504245D-01 Quartic linear search produced a step of -0.00831. Iteration 1 RMS(Cart)= 0.00086145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.04D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65246 -0.00049 -0.00122 0.00000 -0.00122 2.65124 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.000544 0.001800 YES RMS Displacement 0.000861 0.001200 YES Predicted change in Energy=-2.191380D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -4.823047 3.903020 -1.540730 2 9 0 -4.242980 5.155391 -1.288888 --------------------------------------------------------------------- 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 0.701487 2 9 0 0.000000 0.000000 -0.701487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0290481 27.0290481 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 30.5517773576 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\htl116\Desktop\Modelling_2\tovi_f2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -199.498252200 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000001372 -0.000002962 -0.000000596 2 9 0.000001372 0.000002962 0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002962 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003318 RMS 0.000003318 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.98D-07 DEPred=-2.19D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.22D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.40662 ITU= 0 1 Eigenvalues --- 0.40662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.72666881D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.99330 0.00670 Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 0.00000 0.00001 0.00000 0.00001 2.65125 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.353891D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -4.823047 3.903020 -1.540730 2 9 0 -4.242980 5.155391 -1.288888 --------------------------------------------------------------------- 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 0.701487 2 9 0 0.000000 0.000000 -0.701487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0290481 27.0290481 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 Alpha occ. eigenvalues -- -0.52329 -0.52329 -0.39193 -0.39193 Alpha virt. eigenvalues -- -0.12690 0.83923 0.96482 1.06242 1.06242 Alpha virt. eigenvalues -- 1.23810 1.24085 1.24085 1.54021 1.54021 Alpha virt. eigenvalues -- 1.60442 1.69303 1.69303 1.93381 1.93381 Alpha virt. eigenvalues -- 2.04277 2.44418 2.44418 3.30174 3.45591 Alpha virt. eigenvalues -- 3.93747 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 1 1 F 1S 0.70227 0.70229 -0.15827 -0.17460 -0.04636 2 2S 0.01427 0.01436 0.36460 0.39976 0.08165 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00065 -0.00037 -0.09299 0.04987 0.45987 6 3S 0.00891 0.00879 0.29281 0.41109 0.20528 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00014 0.00126 -0.03923 0.01499 0.26955 10 4XX -0.00527 -0.00511 0.00545 0.00597 -0.00433 11 4YY -0.00527 -0.00511 0.00545 0.00597 -0.00433 12 4ZZ -0.00506 -0.00629 0.03398 0.00823 -0.03726 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.70227 -0.70229 -0.15827 0.17460 -0.04636 17 2S 0.01427 -0.01436 0.36460 -0.39976 0.08165 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00065 -0.00037 0.09299 0.04987 -0.45987 21 3S 0.00891 -0.00879 0.29281 -0.41109 0.20528 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00014 0.00126 0.03923 0.01499 -0.26955 25 4XX -0.00527 0.00511 0.00545 -0.00597 -0.00433 26 4YY -0.00527 0.00511 0.00545 -0.00597 -0.00433 27 4ZZ -0.00506 0.00629 0.03398 -0.00823 -0.03726 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.52329 -0.52329 -0.39193 -0.39193 -0.12690 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04431 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14651 3 2PX 0.46435 0.00000 0.51434 0.00000 0.00000 4 2PY 0.00000 0.46435 0.00000 0.51434 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16226 7 3PX 0.30496 0.00000 0.34187 0.00000 0.00000 8 3PY 0.00000 0.30496 0.00000 0.34187 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44886 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01966 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01966 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00193 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01822 0.00000 0.00228 0.00000 0.00000 15 4YZ 0.00000 -0.01822 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 0.14651 18 2PX 0.46435 0.00000 -0.51434 0.00000 0.00000 19 2PY 0.00000 0.46435 0.00000 -0.51434 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 21 3S 0.00000 0.00000 0.00000 0.00000 0.16226 22 3PX 0.30496 0.00000 -0.34187 0.00000 0.00000 23 3PY 0.00000 0.30496 0.00000 -0.34187 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.44886 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01966 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01966 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00193 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01822 0.00000 0.00228 0.00000 0.00000 30 4YZ 0.00000 0.01822 0.00000 0.00228 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83923 0.96482 1.06242 1.06242 1.23810 1 1 F 1S -0.06026 -0.03385 0.00000 0.00000 0.00858 2 2S -1.27692 -0.83905 0.00000 0.00000 0.04865 3 2PX 0.00000 0.00000 0.66521 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.66521 0.00000 5 2PZ -0.07761 -0.47218 0.00000 0.00000 -0.58049 6 3S 2.33543 1.44620 0.00000 0.00000 0.00421 7 3PX 0.00000 0.00000 -0.63874 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.63874 0.00000 9 3PZ 0.11318 0.76017 0.00000 0.00000 0.64861 10 4XX -0.54968 -0.35017 0.00000 0.00000 -0.10419 11 4YY -0.54968 -0.35017 0.00000 0.00000 -0.10419 12 4ZZ -0.66403 -0.53044 0.00000 0.00000 0.31892 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.04769 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.04769 0.00000 16 2 F 1S -0.06026 0.03385 0.00000 0.00000 0.00858 17 2S -1.27692 0.83905 0.00000 0.00000 0.04865 18 2PX 0.00000 0.00000 0.66521 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.66521 0.00000 20 2PZ 0.07761 -0.47218 0.00000 0.00000 0.58049 21 3S 2.33543 -1.44620 0.00000 0.00000 0.00421 22 3PX 0.00000 0.00000 -0.63874 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.63874 0.00000 24 3PZ -0.11318 0.76017 0.00000 0.00000 -0.64861 25 4XX -0.54968 0.35017 0.00000 0.00000 -0.10419 26 4YY -0.54968 0.35017 0.00000 0.00000 -0.10419 27 4ZZ -0.66403 0.53044 0.00000 0.00000 0.31892 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.04769 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.04769 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.24085 1.24085 1.54021 1.54021 1.60442 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07356 2 2S 0.00000 0.00000 0.00000 0.00000 -1.13963 3 2PX -0.63333 0.00000 -0.06223 0.00000 0.00000 4 2PY 0.00000 -0.63333 0.00000 -0.06223 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36904 6 3S 0.00000 0.00000 0.00000 0.00000 2.72468 7 3PX 0.86945 0.00000 0.17311 0.00000 0.00000 8 3PY 0.00000 0.86945 0.00000 0.17311 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17811 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.29443 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.29443 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.67263 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.10297 0.00000 0.63249 0.00000 0.00000 15 4YZ 0.00000 0.10297 0.00000 0.63249 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.07356 17 2S 0.00000 0.00000 0.00000 0.00000 1.13963 18 2PX 0.63333 0.00000 -0.06223 0.00000 0.00000 19 2PY 0.00000 0.63333 0.00000 -0.06223 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36904 21 3S 0.00000 0.00000 0.00000 0.00000 -2.72468 22 3PX -0.86945 0.00000 0.17311 0.00000 0.00000 23 3PY 0.00000 -0.86945 0.00000 0.17311 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17811 25 4XX 0.00000 0.00000 0.00000 0.00000 0.29443 26 4YY 0.00000 0.00000 0.00000 0.00000 0.29443 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.67263 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.10297 0.00000 -0.63249 0.00000 0.00000 30 4YZ 0.00000 0.10297 0.00000 -0.63249 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.69303 1.69303 1.93381 1.93381 2.04277 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03400 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36227 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 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0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00065 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00065 16 17 18 19 20 16 2 F 1S 2.08818 17 2S -0.22236 0.59963 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.03205 -0.04713 0.00000 0.00000 0.44523 21 3S -0.23041 0.57622 0.00000 0.00000 -0.17533 22 3PX 0.00000 0.00000 0.63490 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63490 0.00000 24 3PZ 0.01584 -0.02743 0.00000 0.00000 0.25670 25 4XX -0.01799 0.00774 0.00000 0.00000 0.00439 26 4YY -0.01799 0.00774 0.00000 0.00000 0.00439 27 4ZZ -0.02612 0.02495 0.00000 0.00000 0.03976 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01458 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01458 0.00000 21 22 23 24 25 21 3S 0.59405 22 3PX 0.00000 0.41975 23 3PY 0.00000 0.00000 0.41975 24 3PZ -0.10003 0.00000 0.00000 0.14884 25 4XX 0.00614 0.00000 0.00000 0.00260 0.00028 26 4YY 0.00614 0.00000 0.00000 0.00260 0.00028 27 4ZZ 0.01117 0.00000 0.00000 0.02253 0.00091 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00956 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00956 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00091 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08818 2 2S -0.05432 0.59963 3 2PX 0.00000 0.00000 0.96034 4 2PY 0.00000 0.00000 0.00000 0.96034 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44523 6 3S -0.03955 0.43995 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12823 10 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 12 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00045 0.00000 0.00000 0.00073 18 2PX 0.00000 0.00000 -0.00047 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00047 0.00000 20 2PZ 0.00000 0.00073 0.00000 0.00000 0.01822 21 3S 0.00048 -0.00878 0.00000 0.00000 -0.00973 22 3PX 0.00000 0.00000 -0.00450 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00450 0.00000 24 3PZ 0.00041 -0.00090 0.00000 0.00000 0.05075 25 4XX 0.00000 -0.00002 0.00000 0.00000 0.00011 26 4YY 0.00000 -0.00002 0.00000 0.00000 0.00011 27 4ZZ -0.00005 0.00203 0.00000 0.00000 0.00875 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00121 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00121 0.00000 6 7 8 9 10 6 3S 0.59405 7 3PX 0.00000 0.41975 8 3PY 0.00000 0.00000 0.41975 9 3PZ 0.00000 0.00000 0.00000 0.14884 10 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 11 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 12 4ZZ 0.00792 0.00000 0.00000 0.00000 0.00030 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00048 0.00000 0.00000 0.00041 0.00000 17 2S -0.00878 0.00000 0.00000 -0.00090 -0.00002 18 2PX 0.00000 -0.00450 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00450 0.00000 0.00000 20 2PZ -0.00973 0.00000 0.00000 0.05075 0.00011 21 3S -0.02335 0.00000 0.00000 -0.03395 -0.00044 22 3PX 0.00000 -0.01356 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01356 0.00000 0.00000 24 3PZ -0.03395 0.00000 0.00000 0.06376 0.00080 25 4XX -0.00044 0.00000 0.00000 0.00080 0.00000 26 4YY -0.00044 0.00000 0.00000 0.00080 0.00000 27 4ZZ -0.00068 0.00000 0.00000 0.01043 0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00268 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00268 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00030 0.00535 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 17 2S -0.00002 0.00203 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00121 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00121 20 2PZ 0.00011 0.00875 0.00000 0.00000 0.00000 21 3S -0.00044 -0.00068 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00268 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00268 24 3PZ 0.00080 0.01043 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00008 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00008 0.00000 0.00000 0.00000 27 4ZZ 0.00008 0.00231 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 16 17 18 19 20 16 2 F 1S 2.08818 17 2S -0.05432 0.59963 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44523 21 3S -0.03955 0.43995 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12823 25 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 27 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.59405 22 3PX 0.00000 0.41975 23 3PY 0.00000 0.00000 0.41975 24 3PZ 0.00000 0.00000 0.00000 0.14884 25 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 26 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 27 4ZZ 0.00792 0.00000 0.00000 0.00000 0.00030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00030 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Gross orbital populations: 1 1 1 F 1S 1.99372 2 2S 0.99593 3 2PX 1.27373 4 2PY 1.27373 5 2PZ 0.64241 6 3S 0.93419 7 3PX 0.72152 8 3PY 0.72152 9 3PZ 0.36916 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 0.64241 21 3S 0.93419 22 3PX 0.72152 23 3PY 0.72152 24 3PZ 0.36916 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 8.928523 0.071477 2 F 0.071477 8.928523 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): = 51.5948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2342 YY= -9.2342 ZZ= -8.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2834 YY= -0.2834 ZZ= 0.5669 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.7707 YYYY= -4.7707 ZZZZ= -27.4823 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5902 XXZZ= -6.0774 YYZZ= -6.0774 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.055177735763D+01 E-N=-5.373733629635D+02 KE= 1.982000275856D+02 Symmetry AG KE= 8.804414985989D+01 Symmetry B1G KE= 3.251486152513D-32 Symmetry B2G KE= 7.415388258831D+00 Symmetry B3G KE= 7.415388258831D+00 Symmetry AU KE= 3.585895742416D-32 Symmetry B1U KE= 8.303460809982D+01 Symmetry B2U KE= 6.145246554102D+00 Symmetry B3U KE= 6.145246554102D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797312 37.090221 2 (SGU)--O -24.797241 37.091578 3 (SGG)--O -1.336514 3.616883 4 (SGU)--O -1.090513 4.425726 5 (SGG)--O -0.587501 3.314970 6 (PIU)--O -0.523289 3.072623 7 (PIU)--O -0.523289 3.072623 8 (PIG)--O -0.391926 3.707694 9 (PIG)--O -0.391926 3.707694 10 (SGU)--V -0.126902 4.524163 11 (SGG)--V 0.839226 2.179888 12 (SGU)--V 0.964820 3.323651 13 (PIU)--V 1.062416 4.654712 14 (PIU)--V 1.062416 4.654712 15 (SGG)--V 1.238097 3.967960 16 (PIG)--V 1.240853 4.324247 17 (PIG)--V 1.240853 4.324247 18 (PIU)--V 1.540213 2.570033 19 (PIU)--V 1.540213 2.570033 20 (SGU)--V 1.604421 3.387864 21 (DLTG)--V 1.693031 2.672466 22 (DLTG)--V 1.693032 2.672466 23 (DLTU)--V 1.933811 2.943846 24 (DLTU)--V 1.933812 2.943846 25 (SGG)--V 2.042766 4.717876 26 (PIG)--V 2.444181 3.665490 27 (PIG)--V 2.444181 3.665490 28 (SGG)--V 3.301741 9.969946 29 (SGU)--V 3.455913 6.515324 30 (SGU)--V 3.937466 9.868731 Total kinetic energy from orbitals= 1.982000275856D+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 -24.69725 2 F 1 S Val( 2S) 1.95213 -1.25741 3 F 1 S Ryd( 3S) 0.00211 1.41038 4 F 1 S Ryd( 4S) 0.00000 3.39966 5 F 1 px Val( 2p) 1.99925 -0.45684 6 F 1 px Ryd( 3p) 0.00010 1.18885 7 F 1 py Val( 2p) 1.99925 -0.45684 8 F 1 py Ryd( 3p) 0.00010 1.18885 9 F 1 pz Val( 2p) 1.04266 -0.40409 10 F 1 pz Ryd( 3p) 0.00069 1.55320 11 F 1 dxy Ryd( 3d) 0.00000 1.81342 12 F 1 dxz Ryd( 3d) 0.00065 1.95422 13 F 1 dyz Ryd( 3d) 0.00065 1.95422 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00241 2.31974 16 F 2 S Cor( 1S) 1.99999 -24.69725 17 F 2 S Val( 2S) 1.95213 -1.25741 18 F 2 S Ryd( 3S) 0.00211 1.41038 19 F 2 S Ryd( 4S) 0.00000 3.39966 20 F 2 px Val( 2p) 1.99925 -0.45684 21 F 2 px Ryd( 3p) 0.00010 1.18885 22 F 2 py Val( 2p) 1.99925 -0.45684 23 F 2 py Ryd( 3p) 0.00010 1.18885 24 F 2 pz Val( 2p) 1.04266 -0.40409 25 F 2 pz Ryd( 3p) 0.00069 1.55320 26 F 2 dxy Ryd( 3d) 0.00000 1.81342 27 F 2 dxz Ryd( 3d) 0.00065 1.95422 28 F 2 dyz Ryd( 3d) 0.00065 1.95422 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00241 2.31974 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99329 0.00671 9.00000 F 2 0.00000 1.99999 6.99329 0.00671 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98658 0.01343 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98658 ( 99.9042% of 14) Natural Minimal Basis 17.98657 ( 99.9254% of 18) Natural Rydberg Basis 0.01343 ( 0.0746% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.04) F 2 [core]2S( 1.95)2p( 5.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.99886 0.00114 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99888 ( 99.992% of 14) ================== ============================ Total Lewis 17.99886 ( 99.994% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00114 ( 0.006% of 18) ================== ============================ Total non-Lewis 0.00114 ( 0.006% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9735 0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 2. (1.99999) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99993) LP ( 1) F 1 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2180 0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 5. (1.99975) LP ( 2) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0000 6. (1.99975) LP ( 3) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2180 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 8. (1.99975) LP ( 2) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 0.0000 9. (1.99975) LP ( 3) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 10. (0.00025) RY*( 1) F 1 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 11. (0.00025) RY*( 2) F 1 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 1.29%)p 2.88( 3.70%)d73.93( 95.01%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.14%)d 0.11( 9.86%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d64.93( 3.48%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 98.99%)p 0.00( 0.24%)d 0.01( 0.77%) 17. (0.00000) RY*( 8) F 1 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 18. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 90.14%)d 0.11( 9.86%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 21. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 1.29%)p 2.88( 3.70%)d73.93( 95.01%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.14%)d 0.11( 9.86%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d64.93( 3.48%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 98.99%)p 0.00( 0.24%)d 0.01( 0.77%) 27. (0.00000) RY*( 8) F 2 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 28. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 90.14%)d 0.11( 9.86%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2) 1. BD ( 1) F 1 - F 2 2.00000 -0.77576 2. CR ( 1) F 1 1.99999 -24.69725 3. CR ( 1) F 2 1.99999 -24.69725 4. LP ( 1) F 1 1.99993 -1.21922 5. LP ( 2) F 1 1.99975 -0.45733 6. LP ( 3) F 1 1.99975 -0.45733 7. LP ( 1) F 2 1.99993 -1.21922 8. LP ( 2) F 2 1.99975 -0.45733 9. LP ( 3) F 2 1.99975 -0.45733 10. RY*( 1) F 1 0.00025 1.81587 11. RY*( 2) F 1 0.00025 1.81587 12. RY*( 3) F 1 0.00007 2.58022 13. RY*( 4) F 1 0.00000 1.32768 14. RY*( 5) F 1 0.00000 1.38530 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32738 17. RY*( 8) F 1 0.00000 3.38452 18. RY*( 9) F 1 0.00000 1.81342 19. RY*( 10) F 1 0.00000 1.32768 20. RY*( 1) F 2 0.00025 1.81587 21. RY*( 2) F 2 0.00025 1.81587 22. RY*( 3) F 2 0.00007 2.58022 23. RY*( 4) F 2 0.00000 1.32768 24. RY*( 5) F 2 0.00000 1.38530 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32738 27. RY*( 8) F 2 0.00000 3.38452 28. RY*( 9) F 2 0.00000 1.81342 29. RY*( 10) F 2 0.00000 1.32768 30. BD*( 1) F 1 - F 2 0.00000 -0.09767 ------------------------------- 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-148|FOpt|RB3LYP|6-31G(d,p)|F2|HTL116|16-Mar -2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||Title Card Required||0,1|F,-4.8230468475,3.90 30196958,-1.5407300615|F,-4.2429801025,5.1553913642,-1.2888883585||Ver sion=EM64W-G09RevD.01|State=1-SGG|HF=-199.4982522|RMSD=6.747e-009|RMSF =1.916e-006|Dipole=0.,0.,0.|Quadrupole=-0.1026579,0.2930129,-0.190355, 0.2333186,0.0469185,0.1012976|PG=D*H [C*(F1.F1)]||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 16 17:16:27 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\htl116\Desktop\Modelling_2\tovi_f2_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,-4.8230468475,3.9030196958,-1.5407300615 F,0,-4.2429801025,5.1553913642,-1.2888883585 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -4.823047 3.903020 -1.540730 2 9 0 -4.242980 5.155391 -1.288888 --------------------------------------------------------------------- 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 0.701487 2 9 0 0.000000 0.000000 -0.701487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0290481 27.0290481 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 30.5517773576 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\htl116\Desktop\Modelling_2\tovi_f2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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. SCF Done: E(RB3LYP) = -199.498252200 A.U. after 1 cycles NFock= 1 Conv=0.17D-09 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 9 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971154. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 3.15D-15 1.67D-08 XBig12= 9.07D+00 2.96D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.15D-15 1.67D-08 XBig12= 3.30D+00 8.10D-01. 6 vectors produced by pass 2 Test12= 3.15D-15 1.67D-08 XBig12= 1.10D-01 2.04D-01. 6 vectors produced by pass 3 Test12= 3.15D-15 1.67D-08 XBig12= 8.58D-04 1.36D-02. 6 vectors produced by pass 4 Test12= 3.15D-15 1.67D-08 XBig12= 1.40D-06 4.56D-04. 4 vectors produced by pass 5 Test12= 3.15D-15 1.67D-08 XBig12= 1.79D-10 5.45D-06. 1 vectors produced by pass 6 Test12= 3.15D-15 1.67D-08 XBig12= 8.91D-14 1.25D-07. InvSVY: IOpt=1 It= 1 EMax= 7.67D-17 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 5.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 Alpha occ. eigenvalues -- -0.52329 -0.52329 -0.39193 -0.39193 Alpha virt. eigenvalues -- -0.12690 0.83923 0.96482 1.06242 1.06242 Alpha virt. eigenvalues -- 1.23810 1.24085 1.24085 1.54021 1.54021 Alpha virt. eigenvalues -- 1.60442 1.69303 1.69303 1.93381 1.93381 Alpha virt. eigenvalues -- 2.04277 2.44418 2.44418 3.30174 3.45591 Alpha virt. eigenvalues -- 3.93747 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 1 1 F 1S 0.70227 0.70229 -0.15827 -0.17460 -0.04636 2 2S 0.01427 0.01436 0.36460 0.39976 0.08165 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00065 -0.00037 -0.09299 0.04987 0.45987 6 3S 0.00891 0.00879 0.29281 0.41109 0.20528 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00014 0.00126 -0.03923 0.01499 0.26955 10 4XX -0.00527 -0.00511 0.00545 0.00597 -0.00433 11 4YY -0.00527 -0.00511 0.00545 0.00597 -0.00433 12 4ZZ -0.00506 -0.00629 0.03398 0.00823 -0.03726 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.70227 -0.70229 -0.15827 0.17460 -0.04636 17 2S 0.01427 -0.01436 0.36460 -0.39976 0.08165 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00065 -0.00037 0.09299 0.04987 -0.45987 21 3S 0.00891 -0.00879 0.29281 -0.41109 0.20528 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00014 0.00126 0.03923 0.01499 -0.26955 25 4XX -0.00527 0.00511 0.00545 -0.00597 -0.00433 26 4YY -0.00527 0.00511 0.00545 -0.00597 -0.00433 27 4ZZ -0.00506 0.00629 0.03398 -0.00823 -0.03726 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 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0.00000 0.00030 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00048 0.00000 0.00000 0.00041 0.00000 17 2S -0.00878 0.00000 0.00000 -0.00090 -0.00002 18 2PX 0.00000 -0.00450 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00450 0.00000 0.00000 20 2PZ -0.00973 0.00000 0.00000 0.05075 0.00011 21 3S -0.02335 0.00000 0.00000 -0.03395 -0.00044 22 3PX 0.00000 -0.01356 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01356 0.00000 0.00000 24 3PZ -0.03395 0.00000 0.00000 0.06376 0.00080 25 4XX -0.00044 0.00000 0.00000 0.00080 0.00000 26 4YY -0.00044 0.00000 0.00000 0.00080 0.00000 27 4ZZ -0.00068 0.00000 0.00000 0.01043 0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00268 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00268 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00030 0.00535 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 17 2S -0.00002 0.00203 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00121 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00121 20 2PZ 0.00011 0.00875 0.00000 0.00000 0.00000 21 3S -0.00044 -0.00068 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00268 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00268 24 3PZ 0.00080 0.01043 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00008 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00008 0.00000 0.00000 0.00000 27 4ZZ 0.00008 0.00231 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 16 17 18 19 20 16 2 F 1S 2.08818 17 2S -0.05432 0.59963 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44523 21 3S -0.03955 0.43995 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12823 25 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 27 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.59405 22 3PX 0.00000 0.41975 23 3PY 0.00000 0.00000 0.41975 24 3PZ 0.00000 0.00000 0.00000 0.14884 25 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 26 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 27 4ZZ 0.00792 0.00000 0.00000 0.00000 0.00030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00030 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Gross orbital populations: 1 1 1 F 1S 1.99372 2 2S 0.99593 3 2PX 1.27373 4 2PY 1.27373 5 2PZ 0.64241 6 3S 0.93419 7 3PX 0.72152 8 3PY 0.72152 9 3PZ 0.36916 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 0.64241 21 3S 0.93419 22 3PX 0.72152 23 3PY 0.72152 24 3PZ 0.36916 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 8.928523 0.071477 2 F 0.071477 8.928523 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): = 51.5948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2342 YY= -9.2342 ZZ= -8.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2834 YY= -0.2834 ZZ= 0.5669 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.7707 YYYY= -4.7707 ZZZZ= -27.4823 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5902 XXZZ= -6.0774 YYZZ= -6.0774 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.055177735763D+01 E-N=-5.373733629443D+02 KE= 1.982000275659D+02 Symmetry AG KE= 8.804414984386D+01 Symmetry B1G KE= 8.446152835453D-33 Symmetry B2G KE= 7.415388262072D+00 Symmetry B3G KE= 7.415388262072D+00 Symmetry AU KE= 9.598101245580D-33 Symmetry B1U KE= 8.303460810063D+01 Symmetry B2U KE= 6.145246548615D+00 Symmetry B3U KE= 6.145246548615D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797312 37.090221 2 (SGU)--O -24.797241 37.091578 3 (SGG)--O -1.336514 3.616883 4 (SGU)--O -1.090513 4.425726 5 (SGG)--O -0.587501 3.314970 6 (PIU)--O -0.523289 3.072623 7 (PIU)--O -0.523289 3.072623 8 (PIG)--O -0.391926 3.707694 9 (PIG)--O -0.391926 3.707694 10 (SGU)--V -0.126902 4.524163 11 (SGG)--V 0.839226 2.179888 12 (SGU)--V 0.964820 3.323651 13 (PIU)--V 1.062416 4.654712 14 (PIU)--V 1.062416 4.654712 15 (SGG)--V 1.238097 3.967960 16 (PIG)--V 1.240853 4.324247 17 (PIG)--V 1.240853 4.324247 18 (PIU)--V 1.540213 2.570033 19 (PIU)--V 1.540213 2.570033 20 (SGU)--V 1.604421 3.387864 21 (DLTG)--V 1.693031 2.672466 22 (DLTG)--V 1.693032 2.672466 23 (DLTU)--V 1.933811 2.943846 24 (DLTU)--V 1.933812 2.943846 25 (SGG)--V 2.042766 4.717876 26 (PIG)--V 2.444181 3.665490 27 (PIG)--V 2.444181 3.665490 28 (SGG)--V 3.301741 9.969946 29 (SGU)--V 3.455913 6.515324 30 (SGU)--V 3.937466 9.868731 Total kinetic energy from orbitals= 1.982000275659D+02 Exact polarizability: 3.000 0.000 3.000 0.000 0.000 9.824 Approx polarizability: 3.560 0.000 3.560 0.000 0.000 18.679 ******************************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 -24.69725 2 F 1 S Val( 2S) 1.95213 -1.25741 3 F 1 S Ryd( 3S) 0.00211 1.41038 4 F 1 S Ryd( 4S) 0.00000 3.39966 5 F 1 px Val( 2p) 1.99925 -0.45684 6 F 1 px Ryd( 3p) 0.00010 1.18885 7 F 1 py Val( 2p) 1.99925 -0.45684 8 F 1 py Ryd( 3p) 0.00010 1.18885 9 F 1 pz Val( 2p) 1.04266 -0.40409 10 F 1 pz Ryd( 3p) 0.00069 1.55320 11 F 1 dxy Ryd( 3d) 0.00000 1.81342 12 F 1 dxz Ryd( 3d) 0.00065 1.95422 13 F 1 dyz Ryd( 3d) 0.00065 1.95422 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00241 2.31974 16 F 2 S Cor( 1S) 1.99999 -24.69725 17 F 2 S Val( 2S) 1.95213 -1.25741 18 F 2 S Ryd( 3S) 0.00211 1.41038 19 F 2 S Ryd( 4S) 0.00000 3.39966 20 F 2 px Val( 2p) 1.99925 -0.45684 21 F 2 px Ryd( 3p) 0.00010 1.18885 22 F 2 py Val( 2p) 1.99925 -0.45684 23 F 2 py Ryd( 3p) 0.00010 1.18885 24 F 2 pz Val( 2p) 1.04266 -0.40409 25 F 2 pz Ryd( 3p) 0.00069 1.55320 26 F 2 dxy Ryd( 3d) 0.00000 1.81342 27 F 2 dxz Ryd( 3d) 0.00065 1.95422 28 F 2 dyz Ryd( 3d) 0.00065 1.95422 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00241 2.31974 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99329 0.00671 9.00000 F 2 0.00000 1.99999 6.99329 0.00671 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98658 0.01343 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98658 ( 99.9042% of 14) Natural Minimal Basis 17.98657 ( 99.9254% of 18) Natural Rydberg Basis 0.01343 ( 0.0746% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.04) F 2 [core]2S( 1.95)2p( 5.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.99886 0.00114 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99888 ( 99.992% of 14) ================== ============================ Total Lewis 17.99886 ( 99.994% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00114 ( 0.006% of 18) ================== ============================ Total non-Lewis 0.00114 ( 0.006% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9735 0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 2. (1.99999) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99993) LP ( 1) F 1 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2180 0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 5. (1.99975) LP ( 2) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0000 6. (1.99975) LP ( 3) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2180 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 8. (1.99975) LP ( 2) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 0.0000 9. (1.99975) LP ( 3) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 10. (0.00025) RY*( 1) F 1 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 11. (0.00025) RY*( 2) F 1 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 1.29%)p 2.88( 3.70%)d73.93( 95.01%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.14%)d 0.11( 9.86%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d64.93( 3.48%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 98.99%)p 0.00( 0.24%)d 0.01( 0.77%) 17. (0.00000) RY*( 8) F 1 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 18. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 90.14%)d 0.11( 9.86%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 21. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 1.29%)p 2.88( 3.70%)d73.93( 95.01%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.14%)d 0.11( 9.86%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d64.93( 3.48%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 98.99%)p 0.00( 0.24%)d 0.01( 0.77%) 27. (0.00000) RY*( 8) F 2 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 28. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 90.14%)d 0.11( 9.86%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2) 1. BD ( 1) F 1 - F 2 2.00000 -0.77576 2. CR ( 1) F 1 1.99999 -24.69725 3. CR ( 1) F 2 1.99999 -24.69725 4. LP ( 1) F 1 1.99993 -1.21922 5. LP ( 2) F 1 1.99975 -0.45733 6. LP ( 3) F 1 1.99975 -0.45733 7. LP ( 1) F 2 1.99993 -1.21922 8. LP ( 2) F 2 1.99975 -0.45733 9. LP ( 3) F 2 1.99975 -0.45733 10. RY*( 1) F 1 0.00025 1.81587 11. RY*( 2) F 1 0.00025 1.81587 12. RY*( 3) F 1 0.00007 2.58022 13. RY*( 4) F 1 0.00000 1.32768 14. RY*( 5) F 1 0.00000 1.38530 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32738 17. RY*( 8) F 1 0.00000 3.38452 18. RY*( 9) F 1 0.00000 1.81342 19. RY*( 10) F 1 0.00000 1.32768 20. RY*( 1) F 2 0.00025 1.81587 21. RY*( 2) F 2 0.00025 1.81587 22. RY*( 3) F 2 0.00007 2.58022 23. RY*( 4) F 2 0.00000 1.32768 24. RY*( 5) F 2 0.00000 1.38530 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32738 27. RY*( 8) F 2 0.00000 3.38452 28. RY*( 9) F 2 0.00000 1.81342 29. RY*( 10) F 2 0.00000 1.32768 30. BD*( 1) F 1 - F 2 0.00000 -0.09767 ------------------------------- Total Lewis 17.99886 ( 99.9937%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00114 ( 0.0063%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.6333 -5.6333 0.0016 0.0024 0.0024 1064.5753 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 -- 1064.5753 Red. masses -- 18.9984 Frc consts -- 12.6859 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 66.77043 66.77043 X 0.00000 0.70711 0.70711 Y 0.00000 -0.70711 0.70711 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 1.29719 Rotational constant (GHZ): 27.029048 Zero-point vibrational energy 6367.6 (Joules/Mol) 1.52189 (Kcal/Mol) Vibrational temperatures: 1531.68 (Kelvin) Zero-point correction= 0.002425 (Hartree/Particle) Thermal correction to Energy= 0.004814 Thermal correction to Enthalpy= 0.005759 Thermal correction to Gibbs Free Energy= -0.017200 Sum of electronic and zero-point Energies= -199.495827 Sum of electronic and thermal Energies= -199.493438 Sum of electronic and thermal Enthalpies= -199.492494 Sum of electronic and thermal Free Energies= -199.515452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.021 5.280 48.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.834 Rotational 0.592 1.987 11.415 Vibrational 1.540 0.312 0.072 Q Log10(Q) Ln(Q) Total Bot 0.815618D+08 7.911487 18.216871 Total V=0 0.106423D+10 9.027036 20.785519 Vib (Bot) 0.770919D-01 -1.112991 -2.562757 Vib (V=0) 0.100591D+01 0.002558 0.005891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.920610D+07 6.964076 16.035377 Rotational 0.114922D+03 2.060402 4.744251 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000001374 -0.000002967 -0.000000597 2 9 0.000001374 0.000002967 0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002967 RMS 0.000001919 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003323 RMS 0.000003323 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 0.40741 ITU= 0 Eigenvalues --- 0.40741 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 0.00000 0.00000 0.00001 0.00001 2.65125 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.355555D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-148|Freq|RB3LYP|6-31G(d,p)|F2|HTL116|16-Mar -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||Title Card Required||0,1|F,-4.8230468475,3.9030196958,-1.54 07300615|F,-4.2429801025,5.1553913642,-1.2888883585||Version=EM64W-G09 RevD.01|State=1-SGG|HF=-199.4982522|RMSD=1.705e-010|RMSF=1.919e-006|Ze roPoint=0.0024253|Thermal=0.0048144|Dipole=0.,0.,0.|DipoleDeriv=0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=4.1665401,2.5184 813,8.4374775,0.506446,1.0934235,3.2199221|PG=D*H [C*(F1.F1)]|NImag=0| |0.06963521,0.15036796,0.32463498,0.03023777,0.06528374,0.01311662,-0. 06963521,-0.15036796,-0.03023777,0.06963521,-0.15036796,-0.32463498,-0 .06528374,0.15036796,0.32463498,-0.03023777,-0.06528374,-0.01311662,0. 03023777,0.06528374,0.01311662||0.00000137,0.00000297,0.00000060,-0.00 000137,-0.00000297,-0.00000060|||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 16 17:16:33 2017.