Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2017 ****************************************** %chk=H:\1styearlab\mjb216_f2_optf.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 0.31288 0.17028 0. F -1.28712 0.17028 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.312879 0.170279 0.000000 2 9 0 -1.287121 0.170279 0.000000 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.800000 2 9 0 0.000000 0.000000 -0.800000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 20.7821332 20.7821332 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 26.7895961849 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= 1.41D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 3.58D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -199.478874051 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0080 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.80675 -24.80673 -1.26468 -1.12912 -0.55002 Alpha occ. eigenvalues -- -0.49307 -0.49307 -0.41640 -0.41640 Alpha virt. eigenvalues -- -0.22902 0.83626 0.98214 1.03684 1.03684 Alpha virt. eigenvalues -- 1.23112 1.23112 1.24637 1.53434 1.57408 Alpha virt. eigenvalues -- 1.57408 1.69457 1.75031 1.75031 1.88222 Alpha virt. eigenvalues -- 1.88223 2.23019 2.23019 3.28083 3.30175 Alpha virt. eigenvalues -- 3.74994 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.80675 -24.80673 -1.26468 -1.12912 -0.55002 1 1 F 1S 0.70231 0.70226 -0.16256 -0.17409 -0.03300 2 2S 0.01412 0.01416 0.37181 0.39936 0.06576 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 -0.00031 -0.00037 -0.05464 0.02904 0.45808 6 3S 0.00890 0.00964 0.33023 0.39045 0.12962 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 0.00006 0.00050 -0.02627 0.01003 0.28663 10 4XX -0.00527 -0.00526 0.00507 0.00573 -0.00127 11 4YY -0.00527 -0.00526 0.00507 0.00573 -0.00127 12 4ZZ -0.00498 -0.00600 0.02331 0.01163 -0.02432 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 0.70231 -0.70226 -0.16256 0.17409 -0.03300 17 2S 0.01412 -0.01416 0.37181 -0.39936 0.06576 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 0.00031 -0.00037 0.05464 0.02904 -0.45808 21 3S 0.00890 -0.00964 0.33023 -0.39045 0.12962 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 -0.00006 0.00050 0.02627 0.01003 -0.28663 25 4XX -0.00527 0.00526 0.00507 -0.00573 -0.00127 26 4YY -0.00527 0.00526 0.00507 -0.00573 -0.00127 27 4ZZ -0.00498 0.00600 0.02331 -0.01163 -0.02432 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 -- -0.49307 -0.49307 -0.41640 -0.41640 -0.22902 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.02878 2 2S 0.00000 0.00000 0.00000 0.00000 -0.10470 3 2PX 0.47055 0.00000 0.50726 0.00000 0.00000 4 2PY 0.00000 0.47055 0.00000 0.50726 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53568 6 3S 0.00000 0.00000 0.00000 0.00000 -0.06141 7 3PX 0.31475 0.00000 0.32977 0.00000 0.00000 8 3PY 0.00000 0.31475 0.00000 0.32977 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.38940 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01721 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01721 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00322 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01133 0.00000 0.00207 0.00000 0.00000 15 4YZ 0.00000 -0.01133 0.00000 0.00207 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.02878 17 2S 0.00000 0.00000 0.00000 0.00000 0.10470 18 2PX 0.47055 0.00000 -0.50726 0.00000 0.00000 19 2PY 0.00000 0.47055 0.00000 -0.50726 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.53568 21 3S 0.00000 0.00000 0.00000 0.00000 0.06141 22 3PX 0.31475 0.00000 -0.32977 0.00000 0.00000 23 3PY 0.00000 0.31475 0.00000 -0.32977 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.38940 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01721 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01721 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00322 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01133 0.00000 0.00207 0.00000 0.00000 30 4YZ 0.00000 0.01133 0.00000 0.00207 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (PIG)--V Eigenvalues -- 0.83626 0.98214 1.03684 1.03684 1.23112 1 1 F 1S -0.05643 -0.04549 0.00000 0.00000 0.00000 2 2S -1.28599 -1.01038 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.65020 0.00000 -0.63677 4 2PY 0.00000 0.00000 0.00000 -0.65020 0.00000 5 2PZ -0.04676 -0.43109 0.00000 0.00000 0.00000 6 3S 2.37019 1.90566 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.65078 0.00000 0.82412 8 3PY 0.00000 0.00000 0.00000 0.65078 0.00000 9 3PZ 0.12953 0.49077 0.00000 0.00000 0.00000 10 4XX -0.56105 -0.43664 0.00000 0.00000 0.00000 11 4YY -0.56105 -0.43664 0.00000 0.00000 0.00000 12 4ZZ -0.65360 -0.48746 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.09143 0.00000 0.11499 15 4YZ 0.00000 0.00000 0.00000 -0.09143 0.00000 16 2 F 1S -0.05643 0.04549 0.00000 0.00000 0.00000 17 2S -1.28599 1.01038 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 -0.65020 0.00000 0.63677 19 2PY 0.00000 0.00000 0.00000 -0.65020 0.00000 20 2PZ 0.04676 -0.43109 0.00000 0.00000 0.00000 21 3S 2.37019 -1.90566 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.65078 0.00000 -0.82412 23 3PY 0.00000 0.00000 0.00000 0.65078 0.00000 24 3PZ -0.12953 0.49077 0.00000 0.00000 0.00000 25 4XX -0.56105 0.43664 0.00000 0.00000 0.00000 26 4YY -0.56105 0.43664 0.00000 0.00000 0.00000 27 4ZZ -0.65360 0.48746 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.09143 0.00000 0.11499 30 4YZ 0.00000 0.00000 0.00000 0.09143 0.00000 16 17 18 19 20 (PIG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 1.23112 1.24637 1.53434 1.57408 1.57408 1 1 F 1S 0.00000 0.00439 -0.06246 0.00000 0.00000 2 2S 0.00000 -0.08576 -0.94656 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.11763 0.00000 4 2PY -0.63677 0.00000 0.00000 0.00000 -0.11763 5 2PZ 0.00000 0.65572 0.41044 0.00000 0.00000 6 3S 0.00000 0.02373 2.08853 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.19200 0.00000 8 3PY 0.82412 0.00000 0.00000 0.00000 0.19200 9 3PZ 0.00000 -0.65201 -0.95736 0.00000 0.00000 10 4XX 0.00000 0.07005 -0.22312 0.00000 0.00000 11 4YY 0.00000 0.07005 -0.22312 0.00000 0.00000 12 4ZZ 0.00000 -0.23591 -0.66424 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.65473 0.00000 15 4YZ 0.11499 0.00000 0.00000 0.00000 0.65473 16 2 F 1S 0.00000 0.00439 0.06246 0.00000 0.00000 17 2S 0.00000 -0.08576 0.94656 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.11763 0.00000 19 2PY 0.63677 0.00000 0.00000 0.00000 -0.11763 20 2PZ 0.00000 -0.65572 0.41044 0.00000 0.00000 21 3S 0.00000 0.02373 -2.08853 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.19200 0.00000 23 3PY -0.82412 0.00000 0.00000 0.00000 0.19200 24 3PZ 0.00000 0.65201 -0.95736 0.00000 0.00000 25 4XX 0.00000 0.07005 0.22312 0.00000 0.00000 26 4YY 0.00000 0.07005 0.22312 0.00000 0.00000 27 4ZZ 0.00000 -0.23591 0.66424 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.65473 0.00000 30 4YZ 0.11499 0.00000 0.00000 0.00000 -0.65473 21 22 23 24 25 (SGG)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- Eigenvalues -- 1.69457 1.75031 1.75031 1.88222 1.88223 1 1 F 1S 0.04925 0.00000 0.00000 0.00000 0.00000 2 2S -0.14405 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.23789 0.00000 0.00000 0.00000 0.00000 6 3S -0.13180 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.11445 0.00000 0.00000 0.00000 0.00000 10 4XX -0.21739 0.00000 0.60462 0.00000 0.62043 11 4YY -0.21739 0.00000 -0.60462 0.00000 -0.62043 12 4ZZ 0.67653 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.69815 0.00000 0.71641 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 0.04925 0.00000 0.00000 0.00000 0.00000 17 2S -0.14405 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 -0.23789 0.00000 0.00000 0.00000 0.00000 21 3S -0.13180 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.11445 0.00000 0.00000 0.00000 0.00000 25 4XX -0.21739 0.00000 0.60462 0.00000 -0.62043 26 4YY -0.21739 0.00000 -0.60462 0.00000 0.62043 27 4ZZ 0.67653 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.69815 0.00000 -0.71641 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGG)--V (SGU)--V (SGU)--V Eigenvalues -- 2.23019 2.23019 3.28083 3.30175 3.74994 1 1 F 1S 0.00000 0.00000 -0.34350 -0.03060 -0.43057 2 2S 0.00000 0.00000 -0.39696 0.79430 -1.19155 3 2PX 0.15589 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.15589 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06760 -0.26493 0.20457 6 3S 0.00000 0.00000 2.96973 -1.18430 5.18210 7 3PX -0.30037 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.30037 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.03535 1.24429 -0.98304 10 4XX 0.00000 0.00000 -1.39379 0.34508 -1.88841 11 4YY 0.00000 0.00000 -1.39379 0.34508 -1.88841 12 4ZZ 0.00000 0.00000 -1.16156 -1.06857 -1.22095 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.77871 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.77871 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.34350 0.03060 0.43057 17 2S 0.00000 0.00000 -0.39696 -0.79430 1.19155 18 2PX -0.15589 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.15589 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.06760 -0.26493 0.20457 21 3S 0.00000 0.00000 2.96973 1.18430 -5.18210 22 3PX 0.30037 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.30037 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.03535 1.24429 -0.98304 25 4XX 0.00000 0.00000 -1.39379 -0.34508 1.88841 26 4YY 0.00000 0.00000 -1.39379 -0.34508 1.88841 27 4ZZ 0.00000 0.00000 -1.16156 1.06857 1.22095 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.77871 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.77871 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08847 2 2S -0.22454 0.60492 3 2PX 0.00000 0.00000 0.95746 4 2PY 0.00000 0.00000 0.00000 0.95746 5 2PZ -0.02354 0.04279 0.00000 0.00000 0.42734 6 3S -0.22581 0.57500 0.00000 0.00000 0.10533 7 3PX 0.00000 0.00000 0.63076 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63076 0.00000 9 3PZ -0.01308 0.02619 0.00000 0.00000 0.26605 10 4XX -0.01836 0.00789 0.00000 0.00000 -0.00138 11 4YY -0.01836 0.00789 0.00000 0.00000 -0.00138 12 4ZZ -0.02544 0.02312 0.00000 0.00000 -0.02415 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00856 0.00000 16 2 F 1S -0.00546 0.01378 0.00000 0.00000 -0.00227 17 2S 0.01378 -0.03384 0.00000 0.00000 -0.00358 18 2PX 0.00000 0.00000 -0.07178 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.07178 0.00000 20 2PZ 0.00227 0.00358 0.00000 0.00000 -0.42397 21 3S 0.01899 -0.04926 0.00000 0.00000 0.05999 22 3PX 0.00000 0.00000 -0.03835 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.03835 0.00000 24 3PZ 0.00750 -0.01014 0.00000 0.00000 -0.26489 25 4XX 0.00041 -0.00098 0.00000 0.00000 -0.00206 26 4YY 0.00041 -0.00098 0.00000 0.00000 -0.00206 27 4ZZ -0.00049 0.00488 0.00000 0.00000 -0.02551 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01275 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01275 0.00000 6 7 8 9 10 6 3S 0.55695 7 3PX 0.00000 0.41562 8 3PY 0.00000 0.00000 0.41562 9 3PZ 0.06480 0.00000 0.00000 0.16590 10 4XX 0.00730 0.00000 0.00000 -0.00089 0.00023 11 4YY 0.00730 0.00000 0.00000 -0.00089 0.00023 12 4ZZ 0.01797 0.00000 0.00000 -0.01494 0.00055 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00577 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00577 0.00000 0.00000 16 2 F 1S 0.01899 0.00000 0.00000 -0.00750 0.00041 17 2S -0.04926 0.00000 0.00000 0.01014 -0.00098 18 2PX 0.00000 -0.03835 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.03835 0.00000 0.00000 20 2PZ -0.05999 0.00000 0.00000 -0.26489 0.00206 21 3S -0.05321 0.00000 0.00000 0.04912 -0.00145 22 3PX 0.00000 -0.01937 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01937 0.00000 0.00000 24 3PZ -0.04912 0.00000 0.00000 -0.16549 0.00111 25 4XX -0.00145 0.00000 0.00000 -0.00111 -0.00001 26 4YY -0.00145 0.00000 0.00000 -0.00111 -0.00001 27 4ZZ 0.00004 0.00000 0.00000 -0.01540 0.00015 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00849 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00849 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00023 12 4ZZ 0.00055 0.00266 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00027 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00027 16 2 F 1S 0.00041 -0.00049 0.00000 0.00000 0.00000 17 2S -0.00098 0.00488 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01275 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01275 20 2PZ 0.00206 0.02551 0.00000 0.00000 0.00000 21 3S -0.00145 0.00004 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00849 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00849 24 3PZ 0.00111 0.01540 0.00000 0.00000 0.00000 25 4XX -0.00001 0.00015 0.00000 0.00000 0.00000 26 4YY -0.00001 0.00015 0.00000 0.00000 0.00000 27 4ZZ 0.00015 0.00198 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 -0.00025 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00025 16 17 18 19 20 16 2 F 1S 2.08847 17 2S -0.22454 0.60492 18 2PX 0.00000 0.00000 0.95746 19 2PY 0.00000 0.00000 0.00000 0.95746 20 2PZ 0.02354 -0.04279 0.00000 0.00000 0.42734 21 3S -0.22581 0.57500 0.00000 0.00000 -0.10533 22 3PX 0.00000 0.00000 0.63076 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63076 0.00000 24 3PZ 0.01308 -0.02619 0.00000 0.00000 0.26605 25 4XX -0.01836 0.00789 0.00000 0.00000 0.00138 26 4YY -0.01836 0.00789 0.00000 0.00000 0.00138 27 4ZZ -0.02544 0.02312 0.00000 0.00000 0.02415 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00856 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00856 0.00000 21 22 23 24 25 21 3S 0.55695 22 3PX 0.00000 0.41562 23 3PY 0.00000 0.00000 0.41562 24 3PZ -0.06480 0.00000 0.00000 0.16590 25 4XX 0.00730 0.00000 0.00000 0.00089 0.00023 26 4YY 0.00730 0.00000 0.00000 0.00089 0.00023 27 4ZZ 0.01797 0.00000 0.00000 0.01494 0.00055 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00577 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00577 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00023 27 4ZZ 0.00055 0.00266 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00027 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00027 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08847 2 2S -0.05486 0.60492 3 2PX 0.00000 0.00000 0.95746 4 2PY 0.00000 0.00000 0.00000 0.95746 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42734 6 3S -0.03876 0.43902 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31508 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31508 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13290 10 4XX -0.00042 0.00353 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00353 0.00000 0.00000 0.00000 12 4ZZ -0.00059 0.01034 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 -0.00009 0.00000 0.00000 0.00002 18 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00008 0.00000 20 2PZ 0.00000 0.00002 0.00000 0.00000 0.00553 21 3S 0.00014 -0.00293 0.00000 0.00000 -0.00388 22 3PX 0.00000 0.00000 -0.00137 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00137 0.00000 24 3PZ 0.00019 -0.00171 0.00000 0.00000 0.04031 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 27 4ZZ 0.00000 0.00037 0.00000 0.00000 0.00283 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00031 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00031 0.00000 6 7 8 9 10 6 3S 0.55695 7 3PX 0.00000 0.41562 8 3PY 0.00000 0.00000 0.41562 9 3PZ 0.00000 0.00000 0.00000 0.16590 10 4XX 0.00518 0.00000 0.00000 0.00000 0.00023 11 4YY 0.00518 0.00000 0.00000 0.00000 0.00008 12 4ZZ 0.01274 0.00000 0.00000 0.00000 0.00018 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 0.00014 0.00000 0.00000 0.00019 0.00000 17 2S -0.00293 0.00000 0.00000 -0.00171 0.00000 18 2PX 0.00000 -0.00137 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00137 0.00000 0.00000 20 2PZ -0.00388 0.00000 0.00000 0.04031 0.00002 21 3S -0.01035 0.00000 0.00000 -0.01729 -0.00011 22 3PX 0.00000 -0.00377 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00377 0.00000 0.00000 24 3PZ -0.01729 0.00000 0.00000 0.07322 0.00020 25 4XX -0.00011 0.00000 0.00000 0.00020 0.00000 26 4YY -0.00011 0.00000 0.00000 0.00020 0.00000 27 4ZZ 0.00001 0.00000 0.00000 0.00605 0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00122 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00122 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00023 12 4ZZ 0.00018 0.00266 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00027 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00027 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00037 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00031 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00031 20 2PZ 0.00002 0.00283 0.00000 0.00000 0.00000 21 3S -0.00011 0.00001 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00122 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00122 24 3PZ 0.00020 0.00605 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00001 0.00071 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 0.00004 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 16 17 18 19 20 16 2 F 1S 2.08847 17 2S -0.05486 0.60492 18 2PX 0.00000 0.00000 0.95746 19 2PY 0.00000 0.00000 0.00000 0.95746 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.42734 21 3S -0.03876 0.43902 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31508 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31508 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13290 25 4XX -0.00042 0.00353 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00353 0.00000 0.00000 0.00000 27 4ZZ -0.00059 0.01034 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 0.55695 22 3PX 0.00000 0.41562 23 3PY 0.00000 0.00000 0.41562 24 3PZ 0.00000 0.00000 0.00000 0.16590 25 4XX 0.00518 0.00000 0.00000 0.00000 0.00023 26 4YY 0.00518 0.00000 0.00000 0.00000 0.00008 27 4ZZ 0.01274 0.00000 0.00000 0.00000 0.00018 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 0.00023 27 4ZZ 0.00018 0.00266 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00027 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00027 Gross orbital populations: 1 1 1 F 1S 1.99375 2 2S 1.00213 3 2PX 1.27139 4 2PY 1.27139 5 2PZ 0.60508 6 3S 0.94577 7 3PX 0.72678 8 3PY 0.72678 9 3PZ 0.39998 10 4XX 0.00889 11 4YY 0.00889 12 4ZZ 0.03551 13 4XY 0.00000 14 4XZ 0.00183 15 4YZ 0.00183 16 2 F 1S 1.99375 17 2S 1.00213 18 2PX 1.27139 19 2PY 1.27139 20 2PZ 0.60508 21 3S 0.94577 22 3PX 0.72678 23 3PY 0.72678 24 3PZ 0.39998 25 4XX 0.00889 26 4YY 0.00889 27 4ZZ 0.03551 28 4XY 0.00000 29 4XZ 0.00183 30 4YZ 0.00183 Condensed to atoms (all electrons): 1 2 1 F 8.889310 0.110690 2 F 0.110690 8.889310 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): = 60.9488 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= -9.3174 YY= -9.3174 ZZ= -8.0104 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4357 YY= -0.4357 ZZ= 0.8713 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= -4.8407 YYYY= -4.8407 ZZZZ= -33.9530 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6136 XXZZ= -7.4142 YYZZ= -7.4142 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.678959618487D+01 E-N=-5.296781547570D+02 KE= 1.979026079941D+02 Symmetry AG KE= 8.798399650581D+01 Symmetry B1G KE= 3.474010710106D-35 Symmetry B2G KE= 7.221293515703D+00 Symmetry B3G KE= 7.221293515703D+00 Symmetry AU KE= 5.119627829619D-35 Symmetry B1U KE= 8.289622855157D+01 Symmetry B2U KE= 6.289897952681D+00 Symmetry B3U KE= 6.289897952681D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.806746 37.094789 2 (SGU)--O -24.806725 37.090816 3 (SGG)--O -1.264678 3.730856 4 (SGU)--O -1.129117 4.357299 5 (SGG)--O -0.550023 3.166353 6 (PIU)--O -0.493073 3.144949 7 (PIU)--O -0.493073 3.144949 8 (PIG)--O -0.416399 3.610647 9 (PIG)--O -0.416399 3.610647 10 (SGU)--V -0.229023 4.165093 11 (SGG)--V 0.836260 2.205877 12 (SGU)--V 0.982136 3.239163 13 (PIU)--V 1.036837 4.492489 14 (PIU)--V 1.036837 4.492489 15 (PIG)--V 1.231120 4.361120 16 (PIG)--V 1.231120 4.361120 17 (SGG)--V 1.246370 4.666485 18 (SGU)--V 1.534337 3.411920 19 (PIU)--V 1.574076 2.622514 20 (PIU)--V 1.574076 2.622514 21 (SGG)--V 1.694567 3.484126 22 (DLTG)--V 1.750305 2.726379 23 (DLTG)--V 1.750307 2.726379 24 (DLTU)--V 1.882224 2.877523 25 (DLTU)--V 1.882226 2.877523 26 (PIG)--V 2.230192 3.433509 27 (PIG)--V 2.230192 3.433509 28 (SGG)--V 3.280833 9.803666 29 (SGU)--V 3.301748 5.599568 30 (SGU)--V 3.749939 10.610661 Total kinetic energy from orbitals= 1.979026079941D+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 -24.74446 2 F 1 S Val( 2S) 1.98085 -1.23784 3 F 1 S Ryd( 3S) 0.00054 1.24007 4 F 1 S Ryd( 4S) 0.00000 3.39291 5 F 1 px Val( 2p) 1.99977 -0.45451 6 F 1 px Ryd( 3p) 0.00002 1.16850 7 F 1 py Val( 2p) 1.99977 -0.45451 8 F 1 py Ryd( 3p) 0.00002 1.16850 9 F 1 pz Val( 2p) 1.01766 -0.40789 10 F 1 pz Ryd( 3p) 0.00014 1.50836 11 F 1 dxy Ryd( 3d) 0.00000 1.81626 12 F 1 dxz Ryd( 3d) 0.00021 1.86739 13 F 1 dyz Ryd( 3d) 0.00021 1.86739 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81627 15 F 1 dz2 Ryd( 3d) 0.00082 2.16878 16 F 2 S Cor( 1S) 2.00000 -24.74446 17 F 2 S Val( 2S) 1.98085 -1.23784 18 F 2 S Ryd( 3S) 0.00054 1.24007 19 F 2 S Ryd( 4S) 0.00000 3.39291 20 F 2 px Val( 2p) 1.99977 -0.45451 21 F 2 px Ryd( 3p) 0.00002 1.16850 22 F 2 py Val( 2p) 1.99977 -0.45451 23 F 2 py Ryd( 3p) 0.00002 1.16850 24 F 2 pz Val( 2p) 1.01766 -0.40789 25 F 2 pz Ryd( 3p) 0.00014 1.50836 26 F 2 dxy Ryd( 3d) 0.00000 1.81626 27 F 2 dxz Ryd( 3d) 0.00021 1.86739 28 F 2 dyz Ryd( 3d) 0.00021 1.86739 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81627 30 F 2 dz2 Ryd( 3d) 0.00082 2.16878 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 2.00000 6.99804 0.00197 9.00000 F 2 0.00000 2.00000 6.99804 0.00197 9.00000 ======================================================================= * Total * 0.00000 4.00000 13.99607 0.00393 18.00000 Natural Population -------------------------------------------------------- Core 4.00000 ( 99.9999% of 4) Valence 13.99607 ( 99.9719% of 14) Natural Minimal Basis 17.99607 ( 99.9782% of 18) Natural Rydberg Basis 0.00393 ( 0.0218% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.98)2p( 5.02) F 2 [core]2S( 1.98)2p( 5.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.99959 0.00041 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.00000 (100.000% of 4) Valence Lewis 13.99960 ( 99.997% of 14) ================== ============================ Total Lewis 17.99959 ( 99.998% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00041 ( 0.002% of 18) ================== ============================ Total non-Lewis 0.00041 ( 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( 1.94%)p50.43( 97.99%)d 0.04( 0.07%) 0.0000 -0.1375 0.0231 0.0000 0.0000 0.0000 0.0000 0.0000 0.9898 -0.0116 0.0000 0.0000 0.0000 0.0000 -0.0265 ( 50.00%) 0.7071* F 2 s( 1.94%)p50.43( 97.99%)d 0.04( 0.07%) 0.0000 -0.1375 0.0231 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9898 0.0116 0.0000 0.0000 0.0000 0.0000 -0.0265 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. (1.99997) LP ( 1) F 1 s( 98.10%)p 0.02( 1.90%)d 0.00( 0.00%) 0.0000 0.9905 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.1377 0.0010 0.0000 0.0000 0.0000 0.0000 0.0066 5. (1.99992) LP ( 2) F 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0000 0.0000 0.0000 6. (1.99992) LP ( 3) F 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0000 0.0000 7. (1.99997) LP ( 1) F 2 s( 98.10%)p 0.02( 1.90%)d 0.00( 0.00%) 0.0000 0.9905 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1377 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0066 8. (1.99992) LP ( 2) F 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 0.0000 9. (1.99992) LP ( 3) F 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0028 0.0000 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 10. (0.00008) RY*( 1) F 1 s( 0.00%)p 1.00( 8.88%)d10.26( 91.12%) 11. (0.00008) RY*( 2) F 1 s( 0.00%)p 1.00( 8.88%)d10.26( 91.12%) 12. (0.00003) RY*( 3) F 1 s( 0.66%)p 2.94( 1.94%)d99.99( 97.41%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 91.13%)d 0.10( 8.87%) 14. (0.00000) RY*( 5) F 1 s( 0.01%)p99.99( 98.14%)d99.99( 1.85%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 99.44%)p 0.00( 0.04%)d 0.01( 0.52%) 17. (0.00000) RY*( 8) F 1 s( 99.85%)p 0.00( 0.00%)d 0.00( 0.15%) 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( 91.13%)d 0.10( 8.87%) 20. (0.00008) RY*( 1) F 2 s( 0.00%)p 1.00( 8.88%)d10.26( 91.12%) 21. (0.00008) RY*( 2) F 2 s( 0.00%)p 1.00( 8.88%)d10.26( 91.12%) 22. (0.00003) RY*( 3) F 2 s( 0.66%)p 2.94( 1.94%)d99.99( 97.41%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 91.13%)d 0.10( 8.87%) 24. (0.00000) RY*( 5) F 2 s( 0.01%)p99.99( 98.14%)d99.99( 1.85%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 99.44%)p 0.00( 0.04%)d 0.01( 0.52%) 27. (0.00000) RY*( 8) F 2 s( 99.85%)p 0.00( 0.00%)d 0.00( 0.15%) 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( 91.13%)d 0.10( 8.87%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 1.94%)p50.43( 97.99%)d 0.04( 0.07%) ( 50.00%) -0.7071* F 2 s( 1.94%)p50.43( 97.99%)d 0.04( 0.07%) 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 -0.62412 2. CR ( 1) F 1 2.00000 -24.74446 3. CR ( 1) F 2 2.00000 -24.74446 4. LP ( 1) F 1 1.99997 -1.22205 5. LP ( 2) F 1 1.99992 -0.45464 6. LP ( 3) F 1 1.99992 -0.45464 7. LP ( 1) F 2 1.99997 -1.22205 8. LP ( 2) F 2 1.99992 -0.45464 9. LP ( 3) F 2 1.99992 -0.45464 10. RY*( 1) F 1 0.00008 1.83925 11. RY*( 2) F 1 0.00008 1.83925 12. RY*( 3) F 1 0.00003 2.21051 13. RY*( 4) F 1 0.00000 1.19676 14. RY*( 5) F 1 0.00000 1.41949 15. RY*( 6) F 1 0.00000 1.81626 16. RY*( 7) F 1 0.00000 1.29432 17. RY*( 8) F 1 0.00000 3.38479 18. RY*( 9) F 1 0.00000 1.81627 19. RY*( 10) F 1 0.00000 1.19676 20. RY*( 1) F 2 0.00008 1.83925 21. RY*( 2) F 2 0.00008 1.83925 22. RY*( 3) F 2 0.00003 2.21051 23. RY*( 4) F 2 0.00000 1.19676 24. RY*( 5) F 2 0.00000 1.41949 25. RY*( 6) F 2 0.00000 1.81626 26. RY*( 7) F 2 0.00000 1.29432 27. RY*( 8) F 2 0.00000 3.38479 28. RY*( 9) F 2 0.00000 1.81627 29. RY*( 10) F 2 0.00000 1.19676 30. BD*( 1) F 1 - F 2 0.00000 -0.22119 ------------------------------- Total Lewis 17.99959 ( 99.9977%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00041 ( 0.0023%) ------------------------------- 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 -0.085097159 0.000000000 0.000000000 2 9 0.085097159 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.085097159 RMS 0.049130868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085097159 RMS 0.085097159 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 0.23802 ITU= 0 Eigenvalues --- 0.23802 RFO step: Lambda=-2.72943276D-02 EMin= 2.38018182D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.935 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 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02356 -0.08510 0.00000 -0.30000 -0.30000 2.72356 Item Value Threshold Converged? Maximum Force 0.085097 0.000450 NO RMS Force 0.085097 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-1.481833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.233503 0.170279 0.000000 2 9 0 -1.207744 0.170279 0.000000 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.720623 2 9 0 0.000000 0.000000 -0.720623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 25.6125816 25.6125816 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 29.7404669227 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= 1.07D-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: "H:\1styearlab\mjb216_f2_optf.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) = -199.497263987 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0069 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 -0.026312109 0.000000000 0.000000000 2 9 0.026312109 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026312109 RMS 0.015191303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026312109 RMS 0.026312109 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= -1.84D-02 DEPred=-1.48D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.24D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.19595 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.19595 RFO step: Lambda= 0.00000000D+00 EMin= 1.95950169D-01 Quartic linear search produced a step of 0.24649. Iteration 1 RMS(Cart)= 0.05228794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.26D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72356 -0.02631 -0.07395 0.00000 -0.07395 2.64962 Item Value Threshold Converged? Maximum Force 0.026312 0.000450 NO RMS Force 0.026312 0.000300 NO Maximum Displacement 0.036973 0.001800 NO RMS Displacement 0.052288 0.001200 NO Predicted change in Energy=-1.409950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.213937 0.170279 0.000000 2 9 0 -1.188179 0.170279 0.000000 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701058 2 9 0 0.000000 0.000000 -0.701058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0621389 27.0621389 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 30.5704734207 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= 9.82D-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: "H:\1styearlab\mjb216_f2_optf.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) = -199.498251659 A.U. after 9 cycles NFock= 9 Conv=0.19D-09 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000665584 0.000000000 0.000000000 2 9 -0.000665584 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665584 RMS 0.000384275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000665584 RMS 0.000665584 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -9.88D-04 DEPred=-1.41D-03 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 8.4853D-01 2.2184D-01 Trust test= 7.01D-01 RLast= 7.39D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.36483 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.36483 RFO step: Lambda= 0.00000000D+00 EMin= 3.64828059D-01 Quartic linear search produced a step of -0.02206. Iteration 1 RMS(Cart)= 0.00115367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.00D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64962 0.00067 0.00163 0.00000 0.00163 2.65125 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.001154 0.001200 YES Predicted change in Energy=-6.003540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.214369 0.170279 0.000000 2 9 0 -1.188610 0.170279 0.000000 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701490 2 9 0 0.000000 0.000000 -0.701490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0288419 27.0288419 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 30.5516608094 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: "H:\1styearlab\mjb216_f2_optf.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=0.91D-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 -0.000000794 0.000000000 0.000000000 2 9 0.000000794 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000794 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000794 RMS 0.000000794 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -5.42D-07 DEPred=-6.00D-07 R= 9.03D-01 Trust test= 9.03D-01 RLast= 1.63D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.40844 ITU= 0 1 Eigenvalues --- 0.40844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.86544180D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.99881 0.00119 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.95D-23 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-7.718661D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.214369 0.170279 0.000000 2 9 0 -1.188610 0.170279 0.000000 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701490 2 9 0 0.000000 0.000000 -0.701490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0288419 27.0288419 ********************************************************************** 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. 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0.00260 0.00028 27 4ZZ 0.01117 0.00000 0.00000 0.02252 0.00091 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00956 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00956 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00091 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08818 2 2S -0.05432 0.59963 3 2PX 0.00000 0.00000 0.96034 4 2PY 0.00000 0.00000 0.00000 0.96034 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44523 6 3S -0.03955 0.43995 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12823 10 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 12 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00045 0.00000 0.00000 0.00073 18 2PX 0.00000 0.00000 -0.00047 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00047 0.00000 20 2PZ 0.00000 0.00073 0.00000 0.00000 0.01822 21 3S 0.00048 -0.00878 0.00000 0.00000 -0.00973 22 3PX 0.00000 0.00000 -0.00450 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00450 0.00000 24 3PZ 0.00041 -0.00090 0.00000 0.00000 0.05075 25 4XX 0.00000 -0.00002 0.00000 0.00000 0.00011 26 4YY 0.00000 -0.00002 0.00000 0.00000 0.00011 27 4ZZ -0.00005 0.00203 0.00000 0.00000 0.00875 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00121 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00121 0.00000 6 7 8 9 10 6 3S 0.59405 7 3PX 0.00000 0.41975 8 3PY 0.00000 0.00000 0.41975 9 3PZ 0.00000 0.00000 0.00000 0.14884 10 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 11 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 12 4ZZ 0.00792 0.00000 0.00000 0.00000 0.00030 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00048 0.00000 0.00000 0.00041 0.00000 17 2S -0.00878 0.00000 0.00000 -0.00090 -0.00002 18 2PX 0.00000 -0.00450 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00450 0.00000 0.00000 20 2PZ -0.00973 0.00000 0.00000 0.05075 0.00011 21 3S -0.02335 0.00000 0.00000 -0.03395 -0.00044 22 3PX 0.00000 -0.01356 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01356 0.00000 0.00000 24 3PZ -0.03395 0.00000 0.00000 0.06376 0.00080 25 4XX -0.00044 0.00000 0.00000 0.00080 0.00000 26 4YY -0.00044 0.00000 0.00000 0.00080 0.00000 27 4ZZ -0.00068 0.00000 0.00000 0.01043 0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00268 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00268 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00030 0.00535 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 17 2S -0.00002 0.00203 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00121 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00121 20 2PZ 0.00011 0.00875 0.00000 0.00000 0.00000 21 3S -0.00044 -0.00068 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00268 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00268 24 3PZ 0.00080 0.01043 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00008 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00008 0.00000 0.00000 0.00000 27 4ZZ 0.00008 0.00231 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 16 17 18 19 20 16 2 F 1S 2.08818 17 2S -0.05432 0.59963 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44523 21 3S -0.03955 0.43995 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12823 25 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 27 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.59405 22 3PX 0.00000 0.41975 23 3PY 0.00000 0.00000 0.41975 24 3PZ 0.00000 0.00000 0.00000 0.14884 25 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 26 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 27 4ZZ 0.00792 0.00000 0.00000 0.00000 0.00030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00030 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Gross orbital populations: 1 1 1 F 1S 1.99372 2 2S 0.99593 3 2PX 1.27373 4 2PY 1.27373 5 2PZ 0.64241 6 3S 0.93419 7 3PX 0.72152 8 3PY 0.72152 9 3PZ 0.36917 10 4XX 0.00861 11 4YY 0.00861 12 4ZZ 0.04736 13 4XY 0.00000 14 4XZ 0.00475 15 4YZ 0.00475 16 2 F 1S 1.99372 17 2S 0.99593 18 2PX 1.27373 19 2PY 1.27373 20 2PZ 0.64241 21 3S 0.93419 22 3PX 0.72152 23 3PY 0.72152 24 3PZ 0.36917 25 4XX 0.00861 26 4YY 0.00861 27 4ZZ 0.04736 28 4XY 0.00000 29 4XZ 0.00475 30 4YZ 0.00475 Condensed to atoms (all electrons): 1 2 1 F 8.928522 0.071478 2 F 0.071478 8.928522 Mulliken charges: 1 1 F 0.000000 2 F 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Electronic spatial extent (au): = 51.5950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2342 YY= -9.2342 ZZ= -8.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2834 YY= -0.2834 ZZ= 0.5669 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.7707 YYYY= -4.7707 ZZZZ= -27.4825 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5902 XXZZ= -6.0774 YYZZ= -6.0774 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.055166080940D+01 E-N=-5.373731238940D+02 KE= 1.982000158406D+02 Symmetry AG KE= 8.804414557327D+01 Symmetry B1G KE= 9.528149291350D-35 Symmetry B2G KE= 7.415382193094D+00 Symmetry B3G KE= 7.415382193094D+00 Symmetry AU KE= 1.569936638487D-34 Symmetry B1U KE= 8.303460542855D+01 Symmetry B2U KE= 6.145250226297D+00 Symmetry B3U KE= 6.145250226297D+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 -1.336511 3.616886 4 (SGU)--O -1.090514 4.425724 5 (SGG)--O -0.587500 3.314966 6 (PIU)--O -0.523288 3.072625 7 (PIU)--O -0.523288 3.072625 8 (PIG)--O -0.391927 3.707691 9 (PIG)--O -0.391927 3.707691 10 (SGU)--V -0.126906 4.524151 11 (SGG)--V 0.839226 2.179888 12 (SGU)--V 0.964821 3.323652 13 (PIU)--V 1.062415 4.654708 14 (PIU)--V 1.062415 4.654708 15 (SGG)--V 1.238098 3.967975 16 (PIG)--V 1.240853 4.324247 17 (PIG)--V 1.240853 4.324247 18 (PIU)--V 1.540214 2.570033 19 (PIU)--V 1.540214 2.570033 20 (SGU)--V 1.604419 3.387863 21 (DLTG)--V 1.693033 2.672468 22 (DLTG)--V 1.693034 2.672468 23 (DLTU)--V 1.933810 2.943843 24 (DLTU)--V 1.933811 2.943843 25 (SGG)--V 2.042754 4.717848 26 (PIG)--V 2.444175 3.665485 27 (PIG)--V 2.444175 3.665485 28 (SGG)--V 3.301740 9.969938 29 (SGU)--V 3.455915 6.515324 30 (SGU)--V 3.937460 9.868731 Total kinetic energy from orbitals= 1.982000158406D+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) 1.95214 -1.25741 3 F 1 S Ryd( 3S) 0.00211 1.41038 4 F 1 S Ryd( 4S) 0.00000 3.39966 5 F 1 px Val( 2p) 1.99925 -0.45684 6 F 1 px Ryd( 3p) 0.00010 1.18885 7 F 1 py Val( 2p) 1.99925 -0.45684 8 F 1 py Ryd( 3p) 0.00010 1.18885 9 F 1 pz Val( 2p) 1.04266 -0.40409 10 F 1 pz Ryd( 3p) 0.00069 1.55320 11 F 1 dxy Ryd( 3d) 0.00000 1.81342 12 F 1 dxz Ryd( 3d) 0.00065 1.95421 13 F 1 dyz Ryd( 3d) 0.00065 1.95421 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00241 2.31973 16 F 2 S Cor( 1S) 1.99999 -24.69725 17 F 2 S Val( 2S) 1.95214 -1.25741 18 F 2 S Ryd( 3S) 0.00211 1.41038 19 F 2 S Ryd( 4S) 0.00000 3.39966 20 F 2 px Val( 2p) 1.99925 -0.45684 21 F 2 px Ryd( 3p) 0.00010 1.18885 22 F 2 py Val( 2p) 1.99925 -0.45684 23 F 2 py Ryd( 3p) 0.00010 1.18885 24 F 2 pz Val( 2p) 1.04266 -0.40409 25 F 2 pz Ryd( 3p) 0.00069 1.55320 26 F 2 dxy Ryd( 3d) 0.00000 1.81342 27 F 2 dxz Ryd( 3d) 0.00065 1.95421 28 F 2 dyz Ryd( 3d) 0.00065 1.95421 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00241 2.31973 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99329 0.00671 9.00000 F 2 0.00000 1.99999 6.99329 0.00671 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98659 0.01343 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98659 ( 99.9042% of 14) Natural Minimal Basis 17.98657 ( 99.9254% of 18) Natural Rydberg Basis 0.01343 ( 0.0746% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.04) F 2 [core]2S( 1.95)2p( 5.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.99886 0.00114 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99888 ( 99.992% of 14) ================== ============================ Total Lewis 17.99886 ( 99.994% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00114 ( 0.006% of 18) ================== ============================ Total non-Lewis 0.00114 ( 0.006% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9735 0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 2. (1.99999) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99993) LP ( 1) F 1 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2180 0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 5. (1.99975) LP ( 2) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0000 6. (1.99975) LP ( 3) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2180 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 8. (1.99975) LP ( 2) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 0.0000 9. (1.99975) LP ( 3) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 10. (0.00025) RY*( 1) F 1 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 11. (0.00025) RY*( 2) F 1 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 1.29%)p 2.88( 3.70%)d73.94( 95.01%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d64.94( 3.48%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 98.99%)p 0.00( 0.24%)d 0.01( 0.77%) 17. (0.00000) RY*( 8) F 1 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 18. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 21. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 1.29%)p 2.88( 3.70%)d73.94( 95.01%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d64.94( 3.48%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 98.99%)p 0.00( 0.24%)d 0.01( 0.77%) 27. (0.00000) RY*( 8) F 2 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 28. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2) 1. BD ( 1) F 1 - F 2 2.00000 -0.77575 2. CR ( 1) F 1 1.99999 -24.69725 3. CR ( 1) F 2 1.99999 -24.69725 4. LP ( 1) F 1 1.99993 -1.21922 5. LP ( 2) F 1 1.99975 -0.45733 6. LP ( 3) F 1 1.99975 -0.45733 7. LP ( 1) F 2 1.99993 -1.21922 8. LP ( 2) F 2 1.99975 -0.45733 9. LP ( 3) F 2 1.99975 -0.45733 10. RY*( 1) F 1 0.00025 1.81588 11. RY*( 2) F 1 0.00025 1.81588 12. RY*( 3) F 1 0.00007 2.58020 13. RY*( 4) F 1 0.00000 1.32767 14. RY*( 5) F 1 0.00000 1.38530 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32738 17. RY*( 8) F 1 0.00000 3.38452 18. RY*( 9) F 1 0.00000 1.81342 19. RY*( 10) F 1 0.00000 1.32767 20. RY*( 1) F 2 0.00025 1.81588 21. RY*( 2) F 2 0.00025 1.81588 22. RY*( 3) F 2 0.00007 2.58020 23. RY*( 4) F 2 0.00000 1.32767 24. RY*( 5) F 2 0.00000 1.38530 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32738 27. RY*( 8) F 2 0.00000 3.38452 28. RY*( 9) F 2 0.00000 1.81342 29. RY*( 10) F 2 0.00000 1.32767 30. BD*( 1) F 1 - F 2 0.00000 -0.09768 ------------------------------- Total Lewis 17.99886 ( 99.9937%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00114 ( 0.0063%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-103|FOpt|RB3LYP|6-31G(d,p)|F2|MJB216|09-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,0.2143690115,0.170 27864,0.|F,-1.1886104915,0.17027864,0.||Version=EM64W-G09RevD.01|State =1-SGG|HF=-199.4982522|RMSD=9.100e-009|RMSF=4.584e-007|Dipole=0.,0.,0. |Quadrupole=0.4214575,-0.2107288,-0.2107288,0.,0.,0.|PG=D*H [C*(F1.F1) ]||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 13:51:47 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: "H:\1styearlab\mjb216_f2_optf.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,0.2143690115,0.17027864,0. F,0,-1.1886104915,0.17027864,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.214369 0.170279 0.000000 2 9 0 -1.188610 0.170279 0.000000 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701490 2 9 0 0.000000 0.000000 -0.701490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0288419 27.0288419 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 30.5516608094 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: "H:\1styearlab\mjb216_f2_optf.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=0.23D-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= 4.44D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 5.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 Alpha occ. eigenvalues -- -0.52329 -0.52329 -0.39193 -0.39193 Alpha virt. eigenvalues -- -0.12691 0.83923 0.96482 1.06241 1.06241 Alpha virt. eigenvalues -- 1.23810 1.24085 1.24085 1.54021 1.54021 Alpha virt. eigenvalues -- 1.60442 1.69303 1.69303 1.93381 1.93381 Alpha virt. eigenvalues -- 2.04275 2.44418 2.44418 3.30174 3.45591 Alpha virt. eigenvalues -- 3.93746 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 1 1 F 1S 0.70227 0.70229 -0.15827 -0.17460 -0.04636 2 2S 0.01427 0.01436 0.36460 0.39976 0.08165 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00065 -0.00037 -0.09299 0.04987 0.45987 6 3S 0.00891 0.00879 0.29281 0.41109 0.20527 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00014 0.00126 -0.03923 0.01499 0.26955 10 4XX -0.00527 -0.00511 0.00545 0.00597 -0.00433 11 4YY -0.00527 -0.00511 0.00545 0.00597 -0.00433 12 4ZZ -0.00506 -0.00629 0.03398 0.00823 -0.03726 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.70227 -0.70229 -0.15827 0.17460 -0.04636 17 2S 0.01427 -0.01436 0.36460 -0.39976 0.08165 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00065 -0.00037 0.09299 0.04987 -0.45987 21 3S 0.00891 -0.00879 0.29281 -0.41109 0.20527 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00014 0.00126 0.03923 0.01499 -0.26955 25 4XX -0.00527 0.00511 0.00545 -0.00597 -0.00433 26 4YY -0.00527 0.00511 0.00545 -0.00597 -0.00433 27 4ZZ -0.00506 0.00629 0.03398 -0.00823 -0.03726 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.52329 -0.52329 -0.39193 -0.39193 -0.12691 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04430 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14651 3 2PX 0.46435 0.00000 0.00000 0.51434 0.00000 4 2PY 0.00000 0.46435 0.51434 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16226 7 3PX 0.30496 0.00000 0.00000 0.34187 0.00000 8 3PY 0.00000 0.30496 0.34187 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44886 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01966 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01966 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00193 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01822 0.00000 0.00000 0.00228 0.00000 15 4YZ 0.00000 -0.01822 0.00228 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04430 17 2S 0.00000 0.00000 0.00000 0.00000 0.14651 18 2PX 0.46435 0.00000 0.00000 -0.51434 0.00000 19 2PY 0.00000 0.46435 -0.51434 0.00000 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 0.00000 -0.34187 0.00000 23 3PY 0.00000 0.30496 -0.34187 0.00000 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 0.00000 0.00228 0.00000 30 4YZ 0.00000 0.01822 0.00228 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83923 0.96482 1.06241 1.06241 1.23810 1 1 F 1S -0.06026 -0.03385 0.00000 0.00000 0.00858 2 2S -1.27692 -0.83906 0.00000 0.00000 0.04866 3 2PX 0.00000 0.00000 0.00000 0.66521 0.00000 4 2PY 0.00000 0.00000 0.66521 0.00000 0.00000 5 2PZ -0.07761 -0.47218 0.00000 0.00000 -0.58049 6 3S 2.33543 1.44621 0.00000 0.00000 0.00420 7 3PX 0.00000 0.00000 0.00000 -0.63874 0.00000 8 3PY 0.00000 0.00000 -0.63874 0.00000 0.00000 9 3PZ 0.11319 0.76015 0.00000 0.00000 0.64861 10 4XX -0.54968 -0.35017 0.00000 0.00000 -0.10418 11 4YY -0.54968 -0.35017 0.00000 0.00000 -0.10418 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 0.00000 0.04770 0.00000 15 4YZ 0.00000 0.00000 0.04770 0.00000 0.00000 16 2 F 1S -0.06026 0.03385 0.00000 0.00000 0.00858 17 2S -1.27692 0.83906 0.00000 0.00000 0.04866 18 2PX 0.00000 0.00000 0.00000 0.66521 0.00000 19 2PY 0.00000 0.00000 0.66521 0.00000 0.00000 20 2PZ 0.07761 -0.47218 0.00000 0.00000 0.58049 21 3S 2.33543 -1.44621 0.00000 0.00000 0.00420 22 3PX 0.00000 0.00000 0.00000 -0.63874 0.00000 23 3PY 0.00000 0.00000 -0.63874 0.00000 0.00000 24 3PZ -0.11319 0.76015 0.00000 0.00000 -0.64861 25 4XX -0.54968 0.35017 0.00000 0.00000 -0.10418 26 4YY -0.54968 0.35017 0.00000 0.00000 -0.10418 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 0.00000 -0.04770 0.00000 30 4YZ 0.00000 0.00000 -0.04770 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.24085 1.24085 1.54021 1.54021 1.60442 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07356 2 2S 0.00000 0.00000 0.00000 0.00000 -1.13962 3 2PX 0.00000 -0.63333 0.00000 -0.06223 0.00000 4 2PY -0.63333 0.00000 -0.06223 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36904 6 3S 0.00000 0.00000 0.00000 0.00000 2.72466 7 3PX 0.00000 0.86945 0.00000 0.17311 0.00000 8 3PY 0.86945 0.00000 0.17311 0.00000 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 0.00000 0.10297 0.00000 0.63249 0.00000 15 4YZ 0.10297 0.00000 0.63249 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.07356 17 2S 0.00000 0.00000 0.00000 0.00000 1.13962 18 2PX 0.00000 0.63333 0.00000 -0.06223 0.00000 19 2PY 0.63333 0.00000 -0.06223 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36904 21 3S 0.00000 0.00000 0.00000 0.00000 -2.72466 22 3PX 0.00000 -0.86945 0.00000 0.17311 0.00000 23 3PY -0.86945 0.00000 0.17311 0.00000 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 0.00000 0.10297 0.00000 -0.63249 0.00000 30 4YZ 0.10297 0.00000 -0.63249 0.00000 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.69303 1.69303 1.93381 1.93381 2.04275 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03400 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36227 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 0.42088 6 3S 0.00000 0.00000 0.00000 0.00000 0.19892 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.28002 10 4XX 0.59476 0.00000 0.63165 0.00000 -0.31261 11 4YY -0.59476 0.00000 -0.63165 0.00000 -0.31261 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53775 13 4XY 0.00000 0.68677 0.00000 0.72937 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.03400 17 2S 0.00000 0.00000 0.00000 0.00000 -0.36227 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 -0.42088 21 3S 0.00000 0.00000 0.00000 0.00000 0.19892 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.28002 25 4XX 0.59476 0.00000 -0.63165 0.00000 -0.31261 26 4YY -0.59476 0.00000 0.63165 0.00000 -0.31261 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53775 28 4XY 0.00000 0.68677 0.00000 -0.72937 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGG)--V (SGU)--V (SGU)--V Eigenvalues -- 2.44418 2.44418 3.30174 3.45591 3.93746 1 1 F 1S 0.00000 0.00000 -0.35031 0.11386 -0.44536 2 2S 0.00000 0.00000 -0.42836 -0.60712 -1.62750 3 2PX 0.15226 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.15226 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06223 0.04095 0.20940 6 3S 0.00000 0.00000 2.99168 0.63406 6.56529 7 3PX -0.41195 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.41195 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.07646 -1.54261 -1.91198 10 4XX 0.00000 0.00000 -1.42358 0.03606 -2.08663 11 4YY 0.00000 0.00000 -1.42358 0.03606 -2.08663 12 4ZZ 0.00000 0.00000 -1.12665 1.64595 -0.82558 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.86849 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86849 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.35031 -0.11386 0.44536 17 2S 0.00000 0.00000 -0.42836 0.60712 1.62750 18 2PX -0.15226 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.15226 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.06223 0.04095 0.20940 21 3S 0.00000 0.00000 2.99168 -0.63406 -6.56529 22 3PX 0.41195 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.41195 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.07646 -1.54261 -1.91198 25 4XX 0.00000 0.00000 -1.42358 -0.03606 2.08663 26 4YY 0.00000 0.00000 -1.42358 -0.03606 2.08663 27 4ZZ 0.00000 0.00000 -1.12665 -1.64595 0.82558 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.86849 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.86849 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08818 2 2S -0.22236 0.59963 3 2PX 0.00000 0.00000 0.96034 4 2PY 0.00000 0.00000 0.00000 0.96034 5 2PZ -0.03205 0.04713 0.00000 0.00000 0.44523 6 3S -0.23041 0.57622 0.00000 0.00000 0.17533 7 3PX 0.00000 0.00000 0.63490 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63490 0.00000 9 3PZ -0.01584 0.02743 0.00000 0.00000 0.25670 10 4XX -0.01799 0.00774 0.00000 0.00000 -0.00439 11 4YY -0.01799 0.00774 0.00000 0.00000 -0.00439 12 4ZZ -0.02612 0.02495 0.00000 0.00000 -0.03976 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01458 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01458 0.00000 16 2 F 1S -0.00663 0.01649 0.00000 0.00000 0.00383 17 2S 0.01649 -0.04041 0.00000 0.00000 -0.03259 18 2PX 0.00000 0.00000 -0.09785 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.09785 0.00000 20 2PZ -0.00383 0.03259 0.00000 0.00000 -0.43528 21 3S 0.03200 -0.08162 0.00000 0.00000 0.09333 22 3PX 0.00000 0.00000 -0.06846 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.06846 0.00000 24 3PZ 0.00891 -0.00339 0.00000 0.00000 -0.25372 25 4XX 0.00054 -0.00152 0.00000 0.00000 -0.00559 26 4YY 0.00054 -0.00152 0.00000 0.00000 -0.00559 27 4ZZ -0.00270 0.01214 0.00000 0.00000 -0.04141 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01927 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01927 0.00000 6 7 8 9 10 6 3S 0.59405 7 3PX 0.00000 0.41975 8 3PY 0.00000 0.00000 0.41975 9 3PZ 0.10003 0.00000 0.00000 0.14884 10 4XX 0.00614 0.00000 0.00000 -0.00260 0.00028 11 4YY 0.00614 0.00000 0.00000 -0.00260 0.00028 12 4ZZ 0.01117 0.00000 0.00000 -0.02252 0.00091 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00956 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00956 0.00000 0.00000 16 2 F 1S 0.03200 0.00000 0.00000 -0.00891 0.00054 17 2S -0.08162 0.00000 0.00000 0.00339 -0.00152 18 2PX 0.00000 -0.06846 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.06846 0.00000 0.00000 20 2PZ -0.09333 0.00000 0.00000 -0.25372 0.00559 21 3S -0.08222 0.00000 0.00000 0.07535 -0.00351 22 3PX 0.00000 -0.04775 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.04775 0.00000 0.00000 24 3PZ -0.07535 0.00000 0.00000 -0.14794 0.00293 25 4XX -0.00351 0.00000 0.00000 -0.00293 0.00003 26 4YY -0.00351 0.00000 0.00000 -0.00293 0.00003 27 4ZZ -0.00215 0.00000 0.00000 -0.02299 0.00058 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01267 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01267 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00091 0.00535 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00054 -0.00270 0.00000 0.00000 0.00000 17 2S -0.00152 0.01214 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01927 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01927 20 2PZ 0.00559 0.04141 0.00000 0.00000 0.00000 21 3S -0.00351 -0.00215 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01267 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01267 24 3PZ 0.00293 0.02299 0.00000 0.00000 0.00000 25 4XX 0.00003 0.00058 0.00000 0.00000 0.00000 26 4YY 0.00003 0.00058 0.00000 0.00000 0.00000 27 4ZZ 0.00058 0.00492 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00065 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00065 16 17 18 19 20 16 2 F 1S 2.08818 17 2S -0.22236 0.59963 18 2PX 0.00000 0.00000 0.96034 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 0.02252 0.00091 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00956 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00956 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00091 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08818 2 2S -0.05432 0.59963 3 2PX 0.00000 0.00000 0.96034 4 2PY 0.00000 0.00000 0.00000 0.96034 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44523 6 3S -0.03955 0.43995 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12823 10 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 12 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00045 0.00000 0.00000 0.00073 18 2PX 0.00000 0.00000 -0.00047 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00047 0.00000 20 2PZ 0.00000 0.00073 0.00000 0.00000 0.01822 21 3S 0.00048 -0.00878 0.00000 0.00000 -0.00973 22 3PX 0.00000 0.00000 -0.00450 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00450 0.00000 24 3PZ 0.00041 -0.00090 0.00000 0.00000 0.05075 25 4XX 0.00000 -0.00002 0.00000 0.00000 0.00011 26 4YY 0.00000 -0.00002 0.00000 0.00000 0.00011 27 4ZZ -0.00005 0.00203 0.00000 0.00000 0.00875 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00121 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00121 0.00000 6 7 8 9 10 6 3S 0.59405 7 3PX 0.00000 0.41975 8 3PY 0.00000 0.00000 0.41975 9 3PZ 0.00000 0.00000 0.00000 0.14884 10 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 11 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 12 4ZZ 0.00792 0.00000 0.00000 0.00000 0.00030 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00048 0.00000 0.00000 0.00041 0.00000 17 2S -0.00878 0.00000 0.00000 -0.00090 -0.00002 18 2PX 0.00000 -0.00450 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00450 0.00000 0.00000 20 2PZ -0.00973 0.00000 0.00000 0.05075 0.00011 21 3S -0.02335 0.00000 0.00000 -0.03395 -0.00044 22 3PX 0.00000 -0.01356 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01356 0.00000 0.00000 24 3PZ -0.03395 0.00000 0.00000 0.06376 0.00080 25 4XX -0.00044 0.00000 0.00000 0.00080 0.00000 26 4YY -0.00044 0.00000 0.00000 0.00080 0.00000 27 4ZZ -0.00068 0.00000 0.00000 0.01043 0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00268 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00268 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00030 0.00535 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 17 2S -0.00002 0.00203 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00121 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00121 20 2PZ 0.00011 0.00875 0.00000 0.00000 0.00000 21 3S -0.00044 -0.00068 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00268 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00268 24 3PZ 0.00080 0.01043 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00008 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00008 0.00000 0.00000 0.00000 27 4ZZ 0.00008 0.00231 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 16 17 18 19 20 16 2 F 1S 2.08818 17 2S -0.05432 0.59963 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44523 21 3S -0.03955 0.43995 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12823 25 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 27 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.59405 22 3PX 0.00000 0.41975 23 3PY 0.00000 0.00000 0.41975 24 3PZ 0.00000 0.00000 0.00000 0.14884 25 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 26 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 27 4ZZ 0.00792 0.00000 0.00000 0.00000 0.00030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00030 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Gross orbital populations: 1 1 1 F 1S 1.99372 2 2S 0.99593 3 2PX 1.27373 4 2PY 1.27373 5 2PZ 0.64241 6 3S 0.93419 7 3PX 0.72152 8 3PY 0.72152 9 3PZ 0.36917 10 4XX 0.00861 11 4YY 0.00861 12 4ZZ 0.04736 13 4XY 0.00000 14 4XZ 0.00475 15 4YZ 0.00475 16 2 F 1S 1.99372 17 2S 0.99593 18 2PX 1.27373 19 2PY 1.27373 20 2PZ 0.64241 21 3S 0.93419 22 3PX 0.72152 23 3PY 0.72152 24 3PZ 0.36917 25 4XX 0.00861 26 4YY 0.00861 27 4ZZ 0.04736 28 4XY 0.00000 29 4XZ 0.00475 30 4YZ 0.00475 Condensed to atoms (all electrons): 1 2 1 F 8.928522 0.071478 2 F 0.071478 8.928522 Mulliken charges: 1 1 F 0.000000 2 F 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 APT charges: 1 1 F 0.000000 2 F 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Electronic spatial extent (au): = 51.5950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2342 YY= -9.2342 ZZ= -8.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2834 YY= -0.2834 ZZ= 0.5669 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.7707 YYYY= -4.7707 ZZZZ= -27.4825 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5902 XXZZ= -6.0774 YYZZ= -6.0774 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.055166080940D+01 E-N=-5.373731239193D+02 KE= 1.982000158668D+02 Symmetry AG KE= 8.804414559474D+01 Symmetry B1G KE= 9.528149392583D-35 Symmetry B2G KE= 7.415382188699D+00 Symmetry B3G KE= 7.415382188699D+00 Symmetry AU KE= 1.569936602629D-34 Symmetry B1U KE= 8.303460542739D+01 Symmetry B2U KE= 6.145250233644D+00 Symmetry B3U KE= 6.145250233644D+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 -1.336511 3.616886 4 (SGU)--O -1.090514 4.425724 5 (SGG)--O -0.587500 3.314966 6 (PIU)--O -0.523288 3.072625 7 (PIU)--O -0.523288 3.072625 8 (PIG)--O -0.391927 3.707691 9 (PIG)--O -0.391927 3.707691 10 (SGU)--V -0.126906 4.524151 11 (SGG)--V 0.839226 2.179888 12 (SGU)--V 0.964821 3.323652 13 (PIU)--V 1.062415 4.654708 14 (PIU)--V 1.062415 4.654708 15 (SGG)--V 1.238098 3.967975 16 (PIG)--V 1.240853 4.324247 17 (PIG)--V 1.240853 4.324247 18 (PIU)--V 1.540214 2.570033 19 (PIU)--V 1.540214 2.570033 20 (SGU)--V 1.604419 3.387863 21 (DLTG)--V 1.693033 2.672468 22 (DLTG)--V 1.693034 2.672468 23 (DLTU)--V 1.933810 2.943843 24 (DLTU)--V 1.933811 2.943843 25 (SGG)--V 2.042754 4.717848 26 (PIG)--V 2.444175 3.665485 27 (PIG)--V 2.444175 3.665485 28 (SGG)--V 3.301740 9.969938 29 (SGU)--V 3.455915 6.515324 30 (SGU)--V 3.937460 9.868731 Total kinetic energy from orbitals= 1.982000158668D+02 Exact polarizability: 3.000 0.000 3.000 0.000 0.000 9.824 Approx polarizability: 3.560 0.000 3.560 0.000 0.000 18.680 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: 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) 1.95214 -1.25741 3 F 1 S Ryd( 3S) 0.00211 1.41038 4 F 1 S Ryd( 4S) 0.00000 3.39966 5 F 1 px Val( 2p) 1.99925 -0.45684 6 F 1 px Ryd( 3p) 0.00010 1.18885 7 F 1 py Val( 2p) 1.99925 -0.45684 8 F 1 py Ryd( 3p) 0.00010 1.18885 9 F 1 pz Val( 2p) 1.04266 -0.40409 10 F 1 pz Ryd( 3p) 0.00069 1.55320 11 F 1 dxy Ryd( 3d) 0.00000 1.81342 12 F 1 dxz Ryd( 3d) 0.00065 1.95421 13 F 1 dyz Ryd( 3d) 0.00065 1.95421 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00241 2.31973 16 F 2 S Cor( 1S) 1.99999 -24.69725 17 F 2 S Val( 2S) 1.95214 -1.25741 18 F 2 S Ryd( 3S) 0.00211 1.41038 19 F 2 S Ryd( 4S) 0.00000 3.39966 20 F 2 px Val( 2p) 1.99925 -0.45684 21 F 2 px Ryd( 3p) 0.00010 1.18885 22 F 2 py Val( 2p) 1.99925 -0.45684 23 F 2 py Ryd( 3p) 0.00010 1.18885 24 F 2 pz Val( 2p) 1.04266 -0.40409 25 F 2 pz Ryd( 3p) 0.00069 1.55320 26 F 2 dxy Ryd( 3d) 0.00000 1.81342 27 F 2 dxz Ryd( 3d) 0.00065 1.95421 28 F 2 dyz Ryd( 3d) 0.00065 1.95421 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00241 2.31973 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99329 0.00671 9.00000 F 2 0.00000 1.99999 6.99329 0.00671 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98659 0.01343 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98659 ( 99.9042% of 14) Natural Minimal Basis 17.98657 ( 99.9254% of 18) Natural Rydberg Basis 0.01343 ( 0.0746% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.04) F 2 [core]2S( 1.95)2p( 5.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.99886 0.00114 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99888 ( 99.992% of 14) ================== ============================ Total Lewis 17.99886 ( 99.994% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00114 ( 0.006% of 18) ================== ============================ Total non-Lewis 0.00114 ( 0.006% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9735 0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 2. (1.99999) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99993) LP ( 1) F 1 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2180 0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 5. (1.99975) LP ( 2) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0000 6. (1.99975) LP ( 3) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2180 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 8. (1.99975) LP ( 2) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 0.0000 9. (1.99975) LP ( 3) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 10. (0.00025) RY*( 1) F 1 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 11. (0.00025) RY*( 2) F 1 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 1.29%)p 2.88( 3.70%)d73.94( 95.01%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d64.94( 3.48%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 98.99%)p 0.00( 0.24%)d 0.01( 0.77%) 17. (0.00000) RY*( 8) F 1 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 18. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 21. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 1.29%)p 2.88( 3.70%)d73.94( 95.01%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d64.94( 3.48%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 98.99%)p 0.00( 0.24%)d 0.01( 0.77%) 27. (0.00000) RY*( 8) F 2 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 28. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2) 1. BD ( 1) F 1 - F 2 2.00000 -0.77575 2. CR ( 1) F 1 1.99999 -24.69725 3. CR ( 1) F 2 1.99999 -24.69725 4. LP ( 1) F 1 1.99993 -1.21922 5. LP ( 2) F 1 1.99975 -0.45733 6. LP ( 3) F 1 1.99975 -0.45733 7. LP ( 1) F 2 1.99993 -1.21922 8. LP ( 2) F 2 1.99975 -0.45733 9. LP ( 3) F 2 1.99975 -0.45733 10. RY*( 1) F 1 0.00025 1.81588 11. RY*( 2) F 1 0.00025 1.81588 12. RY*( 3) F 1 0.00007 2.58020 13. RY*( 4) F 1 0.00000 1.32767 14. RY*( 5) F 1 0.00000 1.38530 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32738 17. RY*( 8) F 1 0.00000 3.38452 18. RY*( 9) F 1 0.00000 1.81342 19. RY*( 10) F 1 0.00000 1.32767 20. RY*( 1) F 2 0.00025 1.81588 21. RY*( 2) F 2 0.00025 1.81588 22. RY*( 3) F 2 0.00007 2.58020 23. RY*( 4) F 2 0.00000 1.32767 24. RY*( 5) F 2 0.00000 1.38530 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32738 27. RY*( 8) F 2 0.00000 3.38452 28. RY*( 9) F 2 0.00000 1.81342 29. RY*( 10) F 2 0.00000 1.32767 30. BD*( 1) F 1 - F 2 0.00000 -0.09768 ------------------------------- Total Lewis 17.99886 ( 99.9937%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00114 ( 0.0063%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.2335 -5.2335 -0.0013 0.0010 0.0010 1064.5583 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 -- 1064.5583 Red. masses -- 18.9984 Frc consts -- 12.6855 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 66.77094 66.77094 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 1.29718 Rotational constant (GHZ): 27.028842 Zero-point vibrational energy 6367.5 (Joules/Mol) 1.52186 (Kcal/Mol) Vibrational temperatures: 1531.66 (Kelvin) Zero-point correction= 0.002425 (Hartree/Particle) Thermal correction to Energy= 0.004814 Thermal correction to Enthalpy= 0.005759 Thermal correction to Gibbs Free Energy= -0.017200 Sum of electronic and zero-point Energies= -199.495827 Sum of electronic and thermal Energies= -199.493438 Sum of electronic and thermal Enthalpies= -199.492494 Sum of electronic and thermal Free Energies= -199.515452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.021 5.280 48.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.834 Rotational 0.592 1.987 11.415 Vibrational 1.540 0.312 0.072 Q Log10(Q) Ln(Q) Total Bot 0.815658D+08 7.911508 18.216920 Total V=0 0.106424D+10 9.027040 20.785527 Vib (Bot) 0.770951D-01 -1.112973 -2.562715 Vib (V=0) 0.100591D+01 0.002559 0.005891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.920610D+07 6.964076 16.035377 Rotational 0.114923D+03 2.060405 4.744258 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000000801 0.000000000 0.000000000 2 9 0.000000801 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000801 RMS 0.000000463 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000801 RMS 0.000000801 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.40740 ITU= 0 Eigenvalues --- 0.40740 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-7.876732D-13 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-103|Freq|RB3LYP|6-31G(d,p)|F2|MJB216|09-Mar -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||Title Card Required||0,1|F,0.2143690115,0.17027864,0.|F,-1. 1886104915,0.17027864,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=-199 .4982522|RMSD=2.296e-010|RMSF=4.625e-007|ZeroPoint=0.0024252|Thermal=0 .0048144|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.|Polar=9.8239356,0.,3.0000453,0.,0.,3.0000453|PG=D *H [C*(F1.F1)]|NImag=0||0.40739668,0.,-0.00000985,0.,0.,-0.00000985,-0 .40739668,0.,0.,0.40739668,0.,0.00000985,0.,0.,-0.00000985,0.,0.,0.000 00985,0.,0.,-0.00000985||0.00000080,0.,0.,-0.00000080,0.,0.|||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 13:51:55 2017.