Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\kkz16\Labs\Computing\Modelling_2\kkz16_f2_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 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; ------------------ Optimisation of F2 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F 0. 0. 0.72 F 0. 0. -0.86 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.58 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.720000 2 9 0 0.000000 0.000000 -0.860000 --------------------------------------------------------------------- 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 0.790000 2 9 0 0.000000 0.000000 -0.790000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 21.3115931 21.3115931 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 27.1287049973 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= 1.37D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 3.58D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -199.482016131 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0079 ********************************************************************** 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 -- -24.80606 -24.80604 -1.27000 -1.12602 -0.55361 Alpha occ. eigenvalues -- -0.49540 -0.49540 -0.41447 -0.41447 Alpha virt. eigenvalues -- -0.22110 0.83690 0.98190 1.03850 1.03850 Alpha virt. eigenvalues -- 1.23220 1.23220 1.24913 1.54022 1.56880 Alpha virt. eigenvalues -- 1.56880 1.71962 1.74549 1.74549 1.88649 Alpha virt. eigenvalues -- 1.88649 2.25039 2.25039 3.28160 3.33520 Alpha virt. eigenvalues -- 3.76406 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.80606 -24.80604 -1.27000 -1.12602 -0.55361 1 1 F 1S 0.70231 0.70227 -0.16218 -0.17419 -0.03424 2 2S 0.01413 0.01419 0.37118 0.39948 0.06721 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 -0.00034 -0.00038 -0.05775 0.03065 0.45823 6 3S 0.00889 0.00956 0.32725 0.39224 0.13677 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 0.00007 0.00057 -0.02744 0.01033 0.28508 10 4XX -0.00527 -0.00524 0.00514 0.00571 -0.00166 11 4YY -0.00527 -0.00524 0.00514 0.00571 -0.00166 12 4ZZ -0.00497 -0.00604 0.02423 0.01141 -0.02573 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 -0.70227 -0.16218 0.17419 -0.03424 17 2S 0.01413 -0.01419 0.37118 -0.39948 0.06721 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 0.00034 -0.00038 0.05775 0.03065 -0.45823 21 3S 0.00889 -0.00956 0.32725 -0.39224 0.13677 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 -0.00007 0.00057 0.02744 0.01033 -0.28508 25 4XX -0.00527 0.00524 0.00514 -0.00571 -0.00166 26 4YY -0.00527 0.00524 0.00514 -0.00571 -0.00166 27 4ZZ -0.00497 0.00604 0.02423 -0.01141 -0.02573 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 -- -0.49540 -0.49540 -0.41447 -0.41447 -0.22110 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03008 2 2S 0.00000 0.00000 0.00000 0.00000 -0.10830 3 2PX 0.46993 0.00000 0.50789 0.00000 0.00000 4 2PY 0.00000 0.46993 0.00000 0.50789 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53699 6 3S 0.00000 0.00000 0.00000 0.00000 -0.06850 7 3PX 0.31402 0.00000 0.33066 0.00000 0.00000 8 3PY 0.00000 0.31402 0.00000 0.33066 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.39344 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01744 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01744 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00261 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01189 0.00000 0.00208 0.00000 0.00000 15 4YZ 0.00000 -0.01189 0.00000 0.00208 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.03008 17 2S 0.00000 0.00000 0.00000 0.00000 0.10830 18 2PX 0.46993 0.00000 -0.50789 0.00000 0.00000 19 2PY 0.00000 0.46993 0.00000 -0.50789 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.53699 21 3S 0.00000 0.00000 0.00000 0.00000 0.06850 22 3PX 0.31402 0.00000 -0.33066 0.00000 0.00000 23 3PY 0.00000 0.31402 0.00000 -0.33066 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.39344 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01744 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01744 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00261 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01189 0.00000 0.00208 0.00000 0.00000 30 4YZ 0.00000 0.01189 0.00000 0.00208 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (PIG)--V Eigenvalues -- 0.83690 0.98190 1.03850 1.03850 1.23220 1 1 F 1S -0.05692 -0.04457 0.00000 0.00000 0.00000 2 2S -1.28556 -0.99709 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.65126 0.00000 -0.63628 4 2PY 0.00000 0.00000 0.00000 0.65126 0.00000 5 2PZ -0.05107 -0.43593 0.00000 0.00000 0.00000 6 3S 2.36866 1.87474 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.64871 0.00000 0.82764 8 3PY 0.00000 0.00000 0.00000 -0.64871 0.00000 9 3PZ 0.13037 0.50810 0.00000 0.00000 0.00000 10 4XX -0.56027 -0.43000 0.00000 0.00000 0.00000 11 4YY -0.56027 -0.43000 0.00000 0.00000 0.00000 12 4ZZ -0.65582 -0.48828 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.08932 0.00000 0.11476 15 4YZ 0.00000 0.00000 0.00000 0.08932 0.00000 16 2 F 1S -0.05692 0.04457 0.00000 0.00000 0.00000 17 2S -1.28556 0.99709 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.65126 0.00000 0.63628 19 2PY 0.00000 0.00000 0.00000 0.65126 0.00000 20 2PZ 0.05107 -0.43593 0.00000 0.00000 0.00000 21 3S 2.36866 -1.87474 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.64871 0.00000 -0.82764 23 3PY 0.00000 0.00000 0.00000 -0.64871 0.00000 24 3PZ -0.13037 0.50810 0.00000 0.00000 0.00000 25 4XX -0.56027 0.43000 0.00000 0.00000 0.00000 26 4YY -0.56027 0.43000 0.00000 0.00000 0.00000 27 4ZZ -0.65582 0.48828 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.08932 0.00000 0.11476 30 4YZ 0.00000 0.00000 0.00000 -0.08932 0.00000 16 17 18 19 20 (PIG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 1.23220 1.24913 1.54022 1.56880 1.56880 1 1 F 1S 0.00000 -0.00224 -0.06357 0.00000 0.00000 2 2S 0.00000 0.08729 -0.96344 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.11549 4 2PY -0.63628 0.00000 0.00000 -0.11549 0.00000 5 2PZ 0.00000 -0.64784 0.40634 0.00000 0.00000 6 3S 0.00000 -0.03493 2.14004 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.19280 8 3PY 0.82764 0.00000 0.00000 0.19280 0.00000 9 3PZ 0.00000 0.65059 -0.97378 0.00000 0.00000 10 4XX 0.00000 -0.07293 -0.22953 0.00000 0.00000 11 4YY 0.00000 -0.07293 -0.22953 0.00000 0.00000 12 4ZZ 0.00000 0.25669 -0.66627 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 0.65242 15 4YZ 0.11476 0.00000 0.00000 0.65242 0.00000 16 2 F 1S 0.00000 -0.00224 0.06357 0.00000 0.00000 17 2S 0.00000 0.08729 0.96344 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.11549 19 2PY 0.63628 0.00000 0.00000 -0.11549 0.00000 20 2PZ 0.00000 0.64784 0.40634 0.00000 0.00000 21 3S 0.00000 -0.03493 -2.14004 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.19280 23 3PY -0.82764 0.00000 0.00000 0.19280 0.00000 24 3PZ 0.00000 -0.65059 -0.97378 0.00000 0.00000 25 4XX 0.00000 -0.07293 0.22953 0.00000 0.00000 26 4YY 0.00000 -0.07293 0.22953 0.00000 0.00000 27 4ZZ 0.00000 0.25669 0.66627 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 -0.65242 30 4YZ 0.11476 0.00000 0.00000 -0.65242 0.00000 21 22 23 24 25 (SGG)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- Eigenvalues -- 1.71962 1.74549 1.74549 1.88649 1.88649 1 1 F 1S 0.04870 0.00000 0.00000 0.00000 0.00000 2 2S -0.16577 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 0.26326 0.00000 0.00000 0.00000 0.00000 6 3S -0.10105 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 -0.13604 0.00000 0.00000 0.00000 0.00000 10 4XX -0.22330 0.00000 0.60390 0.00000 0.62122 11 4YY -0.22330 0.00000 -0.60390 0.00000 -0.62122 12 4ZZ 0.65942 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.69732 0.00000 0.71732 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 0.04870 0.00000 0.00000 0.00000 0.00000 17 2S -0.16577 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 -0.26326 0.00000 0.00000 0.00000 0.00000 21 3S -0.10105 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 0.13604 0.00000 0.00000 0.00000 0.00000 25 4XX -0.22330 0.00000 0.60390 0.00000 -0.62122 26 4YY -0.22330 0.00000 -0.60390 0.00000 0.62122 27 4ZZ 0.65942 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.69732 0.00000 -0.71732 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 -- 2.25039 2.25039 3.28160 3.33520 3.76406 1 1 F 1S 0.00000 0.00000 -0.34392 -0.03906 -0.43240 2 2S 0.00000 0.00000 -0.40032 0.78428 -1.23415 3 2PX 0.15694 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.15694 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06832 -0.24973 0.21088 6 3S 0.00000 0.00000 2.97081 -1.12918 5.29585 7 3PX -0.31001 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.31001 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.03923 1.27502 -1.05579 10 4XX 0.00000 0.00000 -1.39699 0.30868 -1.91024 11 4YY 0.00000 0.00000 -1.39699 0.30868 -1.91024 12 4ZZ 0.00000 0.00000 -1.15617 -1.12609 -1.19153 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.78533 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.78533 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.34392 0.03906 0.43240 17 2S 0.00000 0.00000 -0.40032 -0.78428 1.23415 18 2PX -0.15694 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.15694 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.06832 -0.24973 0.21088 21 3S 0.00000 0.00000 2.97081 1.12918 -5.29585 22 3PX 0.31001 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.31001 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.03923 1.27502 -1.05579 25 4XX 0.00000 0.00000 -1.39699 -0.30868 1.91024 26 4YY 0.00000 0.00000 -1.39699 -0.30868 1.91024 27 4ZZ 0.00000 0.00000 -1.15617 1.12609 1.19153 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.78533 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.78533 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08847 2 2S -0.22438 0.60455 3 2PX 0.00000 0.00000 0.95757 4 2PY 0.00000 0.00000 0.00000 0.95757 5 2PZ -0.02433 0.04320 0.00000 0.00000 0.42850 6 3S -0.22623 0.57522 0.00000 0.00000 0.11159 7 3PX 0.00000 0.00000 0.63101 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63101 0.00000 9 3PZ -0.01332 0.02622 0.00000 0.00000 0.26507 10 4XX -0.01831 0.00786 0.00000 0.00000 -0.00175 11 4YY -0.01831 0.00786 0.00000 0.00000 -0.00175 12 4ZZ -0.02553 0.02333 0.00000 0.00000 -0.02567 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00907 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00907 0.00000 16 2 F 1S -0.00562 0.01410 0.00000 0.00000 -0.00191 17 2S 0.01410 -0.03459 0.00000 0.00000 -0.00576 18 2PX 0.00000 0.00000 -0.07424 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.07424 0.00000 20 2PZ 0.00191 0.00576 0.00000 0.00000 -0.42474 21 3S 0.02019 -0.05208 0.00000 0.00000 0.06351 22 3PX 0.00000 0.00000 -0.04074 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.04074 0.00000 24 3PZ 0.00774 -0.00968 0.00000 0.00000 -0.26380 25 4XX 0.00039 -0.00097 0.00000 0.00000 -0.00246 26 4YY 0.00039 -0.00097 0.00000 0.00000 -0.00246 27 4ZZ -0.00062 0.00545 0.00000 0.00000 -0.02708 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01329 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01329 0.00000 6 7 8 9 10 6 3S 0.55964 7 3PX 0.00000 0.41589 8 3PY 0.00000 0.00000 0.41589 9 3PZ 0.06814 0.00000 0.00000 0.16427 10 4XX 0.00719 0.00000 0.00000 -0.00112 0.00023 11 4YY 0.00719 0.00000 0.00000 -0.00112 0.00023 12 4ZZ 0.01756 0.00000 0.00000 -0.01577 0.00058 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00609 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00609 0.00000 0.00000 16 2 F 1S 0.02019 0.00000 0.00000 -0.00774 0.00039 17 2S -0.05208 0.00000 0.00000 0.00968 -0.00097 18 2PX 0.00000 -0.04074 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.04074 0.00000 0.00000 20 2PZ -0.06351 0.00000 0.00000 -0.26380 0.00246 21 3S -0.05612 0.00000 0.00000 0.05191 -0.00157 22 3PX 0.00000 -0.02145 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.02145 0.00000 0.00000 24 3PZ -0.05191 0.00000 0.00000 -0.16384 0.00134 25 4XX -0.00157 0.00000 0.00000 -0.00134 -0.00001 26 4YY -0.00157 0.00000 0.00000 -0.00134 -0.00001 27 4ZZ -0.00010 0.00000 0.00000 -0.01623 0.00019 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00884 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00884 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00023 12 4ZZ 0.00058 0.00288 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00029 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 16 2 F 1S 0.00039 -0.00062 0.00000 0.00000 0.00000 17 2S -0.00097 0.00545 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01329 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01329 20 2PZ 0.00246 0.02708 0.00000 0.00000 0.00000 21 3S -0.00157 -0.00010 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00884 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00884 24 3PZ 0.00134 0.01623 0.00000 0.00000 0.00000 25 4XX -0.00001 0.00019 0.00000 0.00000 0.00000 26 4YY -0.00001 0.00019 0.00000 0.00000 0.00000 27 4ZZ 0.00019 0.00221 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 -0.00027 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00027 16 17 18 19 20 16 2 F 1S 2.08847 17 2S -0.22438 0.60455 18 2PX 0.00000 0.00000 0.95757 19 2PY 0.00000 0.00000 0.00000 0.95757 20 2PZ 0.02433 -0.04320 0.00000 0.00000 0.42850 21 3S -0.22623 0.57522 0.00000 0.00000 -0.11159 22 3PX 0.00000 0.00000 0.63101 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63101 0.00000 24 3PZ 0.01332 -0.02622 0.00000 0.00000 0.26507 25 4XX -0.01831 0.00786 0.00000 0.00000 0.00175 26 4YY -0.01831 0.00786 0.00000 0.00000 0.00175 27 4ZZ -0.02553 0.02333 0.00000 0.00000 0.02567 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00907 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00907 0.00000 21 22 23 24 25 21 3S 0.55964 22 3PX 0.00000 0.41589 23 3PY 0.00000 0.00000 0.41589 24 3PZ -0.06814 0.00000 0.00000 0.16427 25 4XX 0.00719 0.00000 0.00000 0.00112 0.00023 26 4YY 0.00719 0.00000 0.00000 0.00112 0.00023 27 4ZZ 0.01756 0.00000 0.00000 0.01577 0.00058 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00609 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00609 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00023 27 4ZZ 0.00058 0.00288 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00029 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08847 2 2S -0.05482 0.60455 3 2PX 0.00000 0.00000 0.95757 4 2PY 0.00000 0.00000 0.00000 0.95757 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42850 6 3S -0.03883 0.43919 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31520 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31520 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13241 10 4XX -0.00042 0.00351 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00351 0.00000 0.00000 0.00000 12 4ZZ -0.00059 0.01044 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 -0.00011 0.00000 0.00000 0.00004 18 2PX 0.00000 0.00000 -0.00010 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00010 0.00000 20 2PZ 0.00000 0.00004 0.00000 0.00000 0.00629 21 3S 0.00016 -0.00330 0.00000 0.00000 -0.00434 22 3PX 0.00000 0.00000 -0.00156 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00156 0.00000 24 3PZ 0.00021 -0.00172 0.00000 0.00000 0.04155 25 4XX 0.00000 -0.00001 0.00000 0.00000 0.00002 26 4YY 0.00000 -0.00001 0.00000 0.00000 0.00002 27 4ZZ 0.00000 0.00045 0.00000 0.00000 0.00324 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00036 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00036 0.00000 6 7 8 9 10 6 3S 0.55964 7 3PX 0.00000 0.41589 8 3PY 0.00000 0.00000 0.41589 9 3PZ 0.00000 0.00000 0.00000 0.16427 10 4XX 0.00510 0.00000 0.00000 0.00000 0.00023 11 4YY 0.00510 0.00000 0.00000 0.00000 0.00008 12 4ZZ 0.01245 0.00000 0.00000 0.00000 0.00019 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 0.00016 0.00000 0.00000 0.00021 0.00000 17 2S -0.00330 0.00000 0.00000 -0.00172 -0.00001 18 2PX 0.00000 -0.00156 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00156 0.00000 0.00000 20 2PZ -0.00434 0.00000 0.00000 0.04155 0.00002 21 3S -0.01137 0.00000 0.00000 -0.01879 -0.00012 22 3PX 0.00000 -0.00435 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00435 0.00000 0.00000 24 3PZ -0.01879 0.00000 0.00000 0.07280 0.00026 25 4XX -0.00012 0.00000 0.00000 0.00026 0.00000 26 4YY -0.00012 0.00000 0.00000 0.00026 0.00000 27 4ZZ -0.00002 0.00000 0.00000 0.00651 0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00132 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00132 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00023 12 4ZZ 0.00019 0.00288 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00029 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00001 0.00045 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00036 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00036 20 2PZ 0.00002 0.00324 0.00000 0.00000 0.00000 21 3S -0.00012 -0.00002 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00132 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00132 24 3PZ 0.00026 0.00651 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 0.00083 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 0.00005 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 16 17 18 19 20 16 2 F 1S 2.08847 17 2S -0.05482 0.60455 18 2PX 0.00000 0.00000 0.95757 19 2PY 0.00000 0.00000 0.00000 0.95757 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.42850 21 3S -0.03883 0.43919 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31520 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31520 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13241 25 4XX -0.00042 0.00351 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00351 0.00000 0.00000 0.00000 27 4ZZ -0.00059 0.01044 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 0.55964 22 3PX 0.00000 0.41589 23 3PY 0.00000 0.00000 0.41589 24 3PZ 0.00000 0.00000 0.00000 0.16427 25 4XX 0.00510 0.00000 0.00000 0.00000 0.00023 26 4YY 0.00510 0.00000 0.00000 0.00000 0.00008 27 4ZZ 0.01245 0.00000 0.00000 0.00000 0.00019 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 0.00019 0.00288 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00029 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 Gross orbital populations: 1 1 1 F 1S 1.99375 2 2S 1.00174 3 2PX 1.27148 4 2PY 1.27148 5 2PZ 0.60773 6 3S 0.94473 7 3PX 0.72651 8 3PY 0.72651 9 3PZ 0.39774 10 4XX 0.00886 11 4YY 0.00886 12 4ZZ 0.03659 13 4XY 0.00000 14 4XZ 0.00202 15 4YZ 0.00202 16 2 F 1S 1.99375 17 2S 1.00174 18 2PX 1.27148 19 2PY 1.27148 20 2PZ 0.60773 21 3S 0.94473 22 3PX 0.72651 23 3PY 0.72651 24 3PZ 0.39774 25 4XX 0.00886 26 4YY 0.00886 27 4ZZ 0.03659 28 4XY 0.00000 29 4XZ 0.00202 30 4YZ 0.00202 Condensed to atoms (all electrons): 1 2 1 F 8.891257 0.108743 2 F 0.108743 8.891257 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): = 59.9423 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= -9.3114 YY= -9.3114 ZZ= -8.0435 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4226 YY= -0.4226 ZZ= 0.8453 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= -4.8356 YYYY= -4.8356 ZZZZ= -33.2517 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6119 XXZZ= -7.2698 YYZZ= -7.2698 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.712870499734D+01 E-N=-5.303691357487D+02 KE= 1.979224976692D+02 Symmetry AG KE= 8.798295618188D+01 Symmetry B1G KE= 3.864554116314D-35 Symmetry B2G KE= 7.238493152533D+00 Symmetry B3G KE= 7.238493152533D+00 Symmetry AU KE= 5.745364047444D-35 Symmetry B1U KE= 8.291226336267D+01 Symmetry B2U KE= 6.275145909782D+00 Symmetry B3U KE= 6.275145909782D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.806061 37.094502 2 (SGU)--O -24.806037 37.090869 3 (SGG)--O -1.270003 3.718223 4 (SGU)--O -1.126018 4.365263 5 (SGG)--O -0.553609 3.178753 6 (PIU)--O -0.495399 3.137573 7 (PIU)--O -0.495399 3.137573 8 (PIG)--O -0.414468 3.619247 9 (PIG)--O -0.414468 3.619247 10 (SGU)--V -0.221097 4.195483 11 (SGG)--V 0.836899 2.202084 12 (SGU)--V 0.981896 3.254343 13 (PIU)--V 1.038500 4.506235 14 (PIU)--V 1.038500 4.506235 15 (PIG)--V 1.232205 4.356488 16 (PIG)--V 1.232205 4.356488 17 (SGG)--V 1.249133 4.586341 18 (SGU)--V 1.540222 3.405331 19 (PIU)--V 1.568800 2.615337 20 (PIU)--V 1.568800 2.615337 21 (SGG)--V 1.719617 3.619830 22 (DLTG)--V 1.745488 2.721568 23 (DLTG)--V 1.745490 2.721568 24 (DLTU)--V 1.886487 2.882996 25 (DLTU)--V 1.886489 2.882996 26 (PIG)--V 2.250393 3.458172 27 (PIG)--V 2.250393 3.458172 28 (SGG)--V 3.281603 9.809123 29 (SGU)--V 3.335195 5.698569 30 (SGU)--V 3.764057 10.548540 Total kinetic energy from orbitals= 1.979224976692D+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: Optimisation of F2 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 -24.74012 2 F 1 S Val( 2S) 1.97895 -1.24038 3 F 1 S Ryd( 3S) 0.00063 1.25527 4 F 1 S Ryd( 4S) 0.00000 3.39462 5 F 1 px Val( 2p) 1.99974 -0.45468 6 F 1 px Ryd( 3p) 0.00002 1.17055 7 F 1 py Val( 2p) 1.99974 -0.45468 8 F 1 py Ryd( 3p) 0.00002 1.17055 9 F 1 pz Val( 2p) 1.01934 -0.40756 10 F 1 pz Ryd( 3p) 0.00017 1.51552 11 F 1 dxy Ryd( 3d) 0.00000 1.81599 12 F 1 dxz Ryd( 3d) 0.00024 1.87415 13 F 1 dyz Ryd( 3d) 0.00024 1.87415 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81599 15 F 1 dz2 Ryd( 3d) 0.00092 2.18555 16 F 2 S Cor( 1S) 2.00000 -24.74012 17 F 2 S Val( 2S) 1.97895 -1.24038 18 F 2 S Ryd( 3S) 0.00063 1.25527 19 F 2 S Ryd( 4S) 0.00000 3.39462 20 F 2 px Val( 2p) 1.99974 -0.45468 21 F 2 px Ryd( 3p) 0.00002 1.17055 22 F 2 py Val( 2p) 1.99974 -0.45468 23 F 2 py Ryd( 3p) 0.00002 1.17055 24 F 2 pz Val( 2p) 1.01934 -0.40756 25 F 2 pz Ryd( 3p) 0.00017 1.51552 26 F 2 dxy Ryd( 3d) 0.00000 1.81599 27 F 2 dxz Ryd( 3d) 0.00024 1.87415 28 F 2 dyz Ryd( 3d) 0.00024 1.87415 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81599 30 F 2 dz2 Ryd( 3d) 0.00092 2.18555 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 2.00000 6.99776 0.00224 9.00000 F 2 0.00000 2.00000 6.99776 0.00224 9.00000 ======================================================================= * Total * 0.00000 4.00000 13.99552 0.00448 18.00000 Natural Population -------------------------------------------------------- Core 4.00000 ( 99.9999% of 4) Valence 13.99552 ( 99.9680% of 14) Natural Minimal Basis 17.99552 ( 99.9751% of 18) Natural Rydberg Basis 0.00448 ( 0.0249% 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 17.99957 0.00043 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.00000 (100.000% of 4) Valence Lewis 13.99957 ( 99.997% of 14) ================== ============================ Total Lewis 17.99957 ( 99.998% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00043 ( 0.002% of 18) ================== ============================ Total non-Lewis 0.00043 ( 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( 2.14%)p45.69( 97.78%)d 0.04( 0.08%) 0.0000 -0.1441 0.0250 0.0000 0.0000 0.0000 0.0000 0.0000 0.9888 -0.0129 0.0000 0.0000 0.0000 0.0000 -0.0283 ( 50.00%) 0.7071* F 2 s( 2.14%)p45.69( 97.78%)d 0.04( 0.08%) 0.0000 -0.1441 0.0250 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9888 0.0129 0.0000 0.0000 0.0000 0.0000 -0.0283 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. (1.99996) LP ( 1) F 1 s( 97.91%)p 0.02( 2.09%)d 0.00( 0.00%) 0.0000 0.9895 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.1444 0.0010 0.0000 0.0000 0.0000 0.0000 0.0064 5. (1.99991) 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 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.0000 0.0000 0.0000 6. (1.99991) 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 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0087 0.0000 0.0000 7. (1.99996) LP ( 1) F 2 s( 97.91%)p 0.02( 2.09%)d 0.00( 0.00%) 0.0000 0.9895 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1444 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0064 8. (1.99991) 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 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 0.0000 0.0000 0.0000 9. (1.99991) 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 0.0031 0.0000 0.0000 0.0000 0.0000 0.0087 0.0000 0.0000 10. (0.00009) RY*( 1) F 1 s( 0.00%)p 1.00( 5.58%)d16.93( 94.42%) 11. (0.00009) RY*( 2) F 1 s( 0.00%)p 1.00( 5.58%)d16.93( 94.42%) 12. (0.00004) RY*( 3) F 1 s( 0.66%)p 3.04( 2.00%)d99.99( 97.34%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 94.43%)d 0.06( 5.57%) 14. (0.00000) RY*( 5) F 1 s( 0.01%)p99.99( 98.08%)d99.99( 1.91%) 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( 99.42%)p 0.00( 0.05%)d 0.01( 0.53%) 17. (0.00000) RY*( 8) F 1 s( 99.86%)p 0.00( 0.00%)d 0.00( 0.14%) 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( 94.43%)d 0.06( 5.57%) 20. (0.00009) RY*( 1) F 2 s( 0.00%)p 1.00( 5.58%)d16.93( 94.42%) 21. (0.00009) RY*( 2) F 2 s( 0.00%)p 1.00( 5.58%)d16.93( 94.42%) 22. (0.00004) RY*( 3) F 2 s( 0.66%)p 3.04( 2.00%)d99.99( 97.34%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 94.43%)d 0.06( 5.57%) 24. (0.00000) RY*( 5) F 2 s( 0.01%)p99.99( 98.08%)d99.99( 1.91%) 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( 99.42%)p 0.00( 0.05%)d 0.01( 0.53%) 27. (0.00000) RY*( 8) F 2 s( 99.86%)p 0.00( 0.00%)d 0.00( 0.14%) 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( 94.43%)d 0.06( 5.57%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 2.14%)p45.69( 97.78%)d 0.04( 0.08%) ( 50.00%) -0.7071* F 2 s( 2.14%)p45.69( 97.78%)d 0.04( 0.08%) 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 -0.63523 2. CR ( 1) F 1 2.00000 -24.74012 3. CR ( 1) F 2 2.00000 -24.74012 4. LP ( 1) F 1 1.99996 -1.22304 5. LP ( 2) F 1 1.99991 -0.45483 6. LP ( 3) F 1 1.99991 -0.45483 7. LP ( 1) F 2 1.99996 -1.22304 8. LP ( 2) F 2 1.99991 -0.45483 9. LP ( 3) F 2 1.99991 -0.45483 10. RY*( 1) F 1 0.00009 1.86420 11. RY*( 2) F 1 0.00009 1.86420 12. RY*( 3) F 1 0.00004 2.22806 13. RY*( 4) F 1 0.00000 1.18064 14. RY*( 5) F 1 0.00000 1.42277 15. RY*( 6) F 1 0.00000 1.81599 16. RY*( 7) F 1 0.00000 1.31186 17. RY*( 8) F 1 0.00000 3.38699 18. RY*( 9) F 1 0.00000 1.81599 19. RY*( 10) F 1 0.00000 1.18064 20. RY*( 1) F 2 0.00009 1.86420 21. RY*( 2) F 2 0.00009 1.86420 22. RY*( 3) F 2 0.00004 2.22806 23. RY*( 4) F 2 0.00000 1.18064 24. RY*( 5) F 2 0.00000 1.42277 25. RY*( 6) F 2 0.00000 1.81599 26. RY*( 7) F 2 0.00000 1.31186 27. RY*( 8) F 2 0.00000 3.38699 28. RY*( 9) F 2 0.00000 1.81599 29. RY*( 10) F 2 0.00000 1.18064 30. BD*( 1) F 1 - F 2 0.00000 -0.21200 ------------------------------- Total Lewis 17.99957 ( 99.9976%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00043 ( 0.0024%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 -0.081050371 2 9 0.000000000 0.000000000 0.081050371 ------------------------------------------------------------------- Cartesian Forces: Max 0.081050371 RMS 0.046794453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081050371 RMS 0.081050371 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 0.25250 ITU= 0 Eigenvalues --- 0.25250 RFO step: Lambda=-2.37773749D-02 EMin= 2.52500501D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.09336541 Iteration 2 RMS(Cart)= 0.06601931 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.98D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98577 -0.08105 0.00000 -0.29337 -0.29337 2.69240 Item Value Threshold Converged? Maximum Force 0.081050 0.000450 NO RMS Force 0.081050 0.000300 NO Maximum Displacement 0.146683 0.001800 NO RMS Displacement 0.207441 0.001200 NO Predicted change in Energy=-1.291187D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.642379 2 9 0 0.000000 0.000000 -0.782379 --------------------------------------------------------------------- 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 0.712379 2 9 0 0.000000 0.000000 -0.712379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 26.2088555 26.2088555 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 30.0846617489 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= 1.03D-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: "\\icnas4.cc.ic.ac.uk\kkz16\Labs\Computing\Modelling_2\kkz16_f2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 3.58D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -199.497921646 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 -0.015720354 2 9 0.000000000 0.000000000 0.015720354 ------------------------------------------------------------------- Cartesian Forces: Max 0.015720354 RMS 0.009076150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015720354 RMS 0.015720354 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= -1.59D-02 DEPred=-1.29D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 5.0454D-01 8.8010D-01 Trust test= 1.23D+00 RLast= 2.93D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.22269 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22269 RFO step: Lambda= 0.00000000D+00 EMin= 2.22691620D-01 Quartic linear search produced a step of 0.14288. Iteration 1 RMS(Cart)= 0.02963840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.28D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69240 -0.01572 -0.04192 0.00000 -0.04192 2.65049 Item Value Threshold Converged? Maximum Force 0.015720 0.000450 NO RMS Force 0.015720 0.000300 NO Maximum Displacement 0.020958 0.001800 NO RMS Displacement 0.029638 0.001200 NO Predicted change in Energy=-4.632990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.631289 2 9 0 0.000000 0.000000 -0.771289 --------------------------------------------------------------------- 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 0.701289 2 9 0 0.000000 0.000000 -0.701289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0443481 27.0443481 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 30.5604231825 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: "\\icnas4.cc.ic.ac.uk\kkz16\Labs\Computing\Modelling_2\kkz16_f2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 3.58D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -199.498252083 A.U. after 9 cycles NFock= 9 Conv=0.18D-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 0.000000000 0.000000000 0.000309260 2 9 0.000000000 0.000000000 -0.000309260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309260 RMS 0.000178551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000309260 RMS 0.000309260 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= -3.30D-04 DEPred=-4.63D-04 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 8.4853D-01 1.2575D-01 Trust test= 7.13D-01 RLast= 4.19D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.38243 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.38243 RFO step: Lambda= 0.00000000D+00 EMin= 3.82431186D-01 Quartic linear search produced a step of -0.01810. Iteration 1 RMS(Cart)= 0.00053636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.32D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65049 0.00031 0.00076 0.00000 0.00076 2.65125 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000309 0.000300 NO Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-1.245637D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.631489 2 9 0 0.000000 0.000000 -0.771489 --------------------------------------------------------------------- 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 0.701489 2 9 0 0.000000 0.000000 -0.701489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0288755 27.0288755 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 30.5516797907 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: "\\icnas4.cc.ic.ac.uk\kkz16\Labs\Computing\Modelling_2\kkz16_f2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -199.498252200 A.U. after 5 cycles NFock= 5 Conv=0.42D-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 0.000000000 0.000000000 -0.000000126 2 9 0.000000000 0.000000000 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000126 RMS 0.000000072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000126 RMS 0.000000126 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 4 DE= -1.17D-07 DEPred=-1.25D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 7.59D-04 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.38243 ITU= 0 1 Eigenvalues --- 0.38243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.54796184D-14. DidBck=F Rises=F RFO-DIIS coefs: 0.99959 0.00041 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.42D-24 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.051384D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.631489 2 9 0 0.000000 0.000000 -0.771489 --------------------------------------------------------------------- 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 0.701489 2 9 0 0.000000 0.000000 -0.701489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0288755 27.0288755 ********************************************************************** 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 0.36916 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 0.36916 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= -27.4824 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= 3.055167979070D+01 E-N=-5.373731628340D+02 KE= 1.982000177582D+02 Symmetry AG KE= 8.804414627604D+01 Symmetry B1G KE= 9.528189775158D-35 Symmetry B2G KE= 7.415383179659D+00 Symmetry B3G KE= 7.415383179659D+00 Symmetry AU KE= 1.569944263530D-34 Symmetry B1U KE= 8.303460586407D+01 Symmetry B2U KE= 6.145249629393D+00 Symmetry B3U KE= 6.145249629393D+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 3.616885 4 (SGU)--O -1.090514 4.425725 5 (SGG)--O -0.587500 3.314966 6 (PIU)--O -0.523288 3.072625 7 (PIU)--O -0.523288 3.072625 8 (PIG)--O -0.391926 3.707692 9 (PIG)--O -0.391926 3.707692 10 (SGU)--V -0.126906 4.524153 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 1.238097 3.967972 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 2.943844 24 (DLTU)--V 1.933811 2.943844 25 (SGG)--V 2.042756 4.717853 26 (PIG)--V 2.444176 3.665485 27 (PIG)--V 2.444176 3.665485 28 (SGG)--V 3.301741 9.969940 29 (SGU)--V 3.455915 6.515324 30 (SGU)--V 3.937461 9.868731 Total kinetic energy from orbitals= 1.982000177582D+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: Optimisation of F2 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 13.98658 0.01343 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98658 ( 99.9042% of 14) Natural Minimal Basis 17.98657 ( 99.9254% of 18) Natural Rydberg Basis 0.01343 ( 0.0746% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.04) F 2 [core]2S( 1.95)2p( 5.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.99886 0.00114 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99888 ( 99.992% of 14) ================== ============================ Total Lewis 17.99886 ( 99.994% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00114 ( 0.006% of 18) ================== ============================ Total non-Lewis 0.00114 ( 0.006% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9735 0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 2. (1.99999) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99993) LP ( 1) F 1 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2180 0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 5. (1.99975) LP ( 2) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0000 6. (1.99975) LP ( 3) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2180 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 8. (1.99975) LP ( 2) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 0.0000 9. (1.99975) LP ( 3) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 10. (0.00025) RY*( 1) F 1 s( 0.00%)p 1.00( 9.88%)d 9.13( 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 2.58021 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 2.58021 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-125|FOpt|RB3LYP|6-31G(d,p)|F2|KKZ16|02-Mar- 2017|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity i ntegral=grid=ultrafine||Optimisation of F2||0,1|F,0.,0.,0.6314893156|F ,0.,0.,-0.7714893156||Version=EM64W-G09RevD.01|State=1-SGG|HF=-199.498 2522|RMSD=4.222e-009|RMSF=7.246e-008|Dipole=0.,0.,0.|Quadrupole=-0.210 7282,-0.2107282,0.4214563,0.,0.,0.|PG=D*H [C*(F1.F1)]||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 11:10:45 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: "\\icnas4.cc.ic.ac.uk\kkz16\Labs\Computing\Modelling_2\kkz16_f2_optf_pop.chk" ------------------ Optimisation of F2 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,0.,0.,0.6314893156 F,0,0.,0.,-0.7714893156 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.631489 2 9 0 0.000000 0.000000 -0.771489 --------------------------------------------------------------------- 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 0.701489 2 9 0 0.000000 0.000000 -0.701489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0288755 27.0288755 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 30.5516797907 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: "\\icnas4.cc.ic.ac.uk\kkz16\Labs\Computing\Modelling_2\kkz16_f2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -199.498252200 A.U. after 1 cycles NFock= 1 Conv=0.11D-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= 1.42D-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 -- 2.04276 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 0.51434 0.00000 0.00000 4 2PY 0.00000 0.46435 0.00000 0.51434 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16226 7 3PX 0.30496 0.00000 0.34187 0.00000 0.00000 8 3PY 0.00000 0.30496 0.00000 0.34187 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44886 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01966 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01966 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00193 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01822 0.00000 0.00228 0.00000 0.00000 15 4YZ 0.00000 -0.01822 0.00000 0.00228 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04430 17 2S 0.00000 0.00000 0.00000 0.00000 0.14651 18 2PX 0.46435 0.00000 -0.51434 0.00000 0.00000 19 2PY 0.00000 0.46435 0.00000 -0.51434 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 21 3S 0.00000 0.00000 0.00000 0.00000 0.16226 22 3PX 0.30496 0.00000 -0.34187 0.00000 0.00000 23 3PY 0.00000 0.30496 0.00000 -0.34187 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.44886 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01966 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01966 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00193 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01822 0.00000 0.00228 0.00000 0.00000 30 4YZ 0.00000 0.01822 0.00000 0.00228 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83923 0.96482 1.06241 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 0.04865 3 2PX 0.00000 0.00000 0.66521 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.66521 0.00000 5 2PZ -0.07761 -0.47218 0.00000 0.00000 -0.58049 6 3S 2.33543 1.44621 0.00000 0.00000 0.00420 7 3PX 0.00000 0.00000 -0.63874 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.63874 0.00000 9 3PZ 0.11319 0.76016 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 0.04770 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.04770 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 0.04865 18 2PX 0.00000 0.00000 0.66521 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.66521 0.00000 20 2PZ 0.07761 -0.47218 0.00000 0.00000 0.58049 21 3S 2.33543 -1.44621 0.00000 0.00000 0.00420 22 3PX 0.00000 0.00000 -0.63874 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.63874 0.00000 24 3PZ -0.11319 0.76016 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 -0.04770 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.04770 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.24085 1.24085 1.54021 1.54021 1.60442 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07356 2 2S 0.00000 0.00000 0.00000 0.00000 -1.13963 3 2PX -0.63333 0.00000 -0.06223 0.00000 0.00000 4 2PY 0.00000 -0.63333 0.00000 -0.06223 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36904 6 3S 0.00000 0.00000 0.00000 0.00000 2.72466 7 3PX 0.86945 0.00000 0.17311 0.00000 0.00000 8 3PY 0.00000 0.86945 0.00000 0.17311 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17811 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.29443 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.29443 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.67263 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.10297 0.00000 0.63249 0.00000 0.00000 15 4YZ 0.00000 0.10297 0.00000 0.63249 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.07356 17 2S 0.00000 0.00000 0.00000 0.00000 1.13963 18 2PX 0.63333 0.00000 -0.06223 0.00000 0.00000 19 2PY 0.00000 0.63333 0.00000 -0.06223 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36904 21 3S 0.00000 0.00000 0.00000 0.00000 -2.72466 22 3PX -0.86945 0.00000 0.17311 0.00000 0.00000 23 3PY 0.00000 -0.86945 0.00000 0.17311 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17811 25 4XX 0.00000 0.00000 0.00000 0.00000 0.29443 26 4YY 0.00000 0.00000 0.00000 0.00000 0.29443 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.67263 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.10297 0.00000 -0.63249 0.00000 0.00000 30 4YZ 0.00000 0.10297 0.00000 -0.63249 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.69303 1.69303 1.93381 1.93381 2.04276 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 0.63407 6.56530 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 -0.63407 -6.56530 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 0.36916 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 0.36916 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= -27.4824 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= 3.055167979070D+01 E-N=-5.373731628459D+02 KE= 1.982000177704D+02 Symmetry AG KE= 8.804414628602D+01 Symmetry B1G KE= 9.528189822133D-35 Symmetry B2G KE= 7.415383177624D+00 Symmetry B3G KE= 7.415383177624D+00 Symmetry AU KE= 1.569944246887D-34 Symmetry B1U KE= 8.303460586354D+01 Symmetry B2U KE= 6.145249632809D+00 Symmetry B3U KE= 6.145249632809D+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 3.616885 4 (SGU)--O -1.090514 4.425725 5 (SGG)--O -0.587500 3.314966 6 (PIU)--O -0.523288 3.072625 7 (PIU)--O -0.523288 3.072625 8 (PIG)--O -0.391926 3.707692 9 (PIG)--O -0.391926 3.707692 10 (SGU)--V -0.126906 4.524153 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 1.238097 3.967972 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 2.943844 24 (DLTU)--V 1.933811 2.943844 25 (SGG)--V 2.042756 4.717853 26 (PIG)--V 2.444176 3.665485 27 (PIG)--V 2.444176 3.665485 28 (SGG)--V 3.301741 9.969940 29 (SGU)--V 3.455915 6.515324 30 (SGU)--V 3.937461 9.868731 Total kinetic energy from orbitals= 1.982000177704D+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: Optimisation of F2 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 13.98658 0.01343 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98658 ( 99.9042% of 14) Natural Minimal Basis 17.98657 ( 99.9254% of 18) Natural Rydberg Basis 0.01343 ( 0.0746% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.04) F 2 [core]2S( 1.95)2p( 5.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.99886 0.00114 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99888 ( 99.992% of 14) ================== ============================ Total Lewis 17.99886 ( 99.994% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00114 ( 0.006% of 18) ================== ============================ Total non-Lewis 0.00114 ( 0.006% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9735 0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 2. (1.99999) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99993) LP ( 1) F 1 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2180 0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 5. (1.99975) LP ( 2) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0000 6. (1.99975) LP ( 3) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2180 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 8. (1.99975) LP ( 2) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 0.0000 9. (1.99975) LP ( 3) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 10. (0.00025) RY*( 1) F 1 s( 0.00%)p 1.00( 9.88%)d 9.13( 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 2.58021 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 2.58021 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 --- -5.3007 -5.3007 -0.0008 -0.0008 0.0007 1064.5611 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 -- 1064.5611 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 66.77086 66.77086 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): 27.028875 Zero-point vibrational energy 6367.5 (Joules/Mol) 1.52187 (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 0.815651D+08 7.911504 18.216912 Total V=0 0.106424D+10 9.027039 20.785525 Vib (Bot) 0.770946D-01 -1.112976 -2.562722 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 0.114922D+03 2.060405 4.744257 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 -0.000000129 2 9 0.000000000 0.000000000 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000129 RMS 0.000000074 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000129 RMS 0.000000129 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= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.68D-24 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.035565D-14 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-125|Freq|RB3LYP|6-31G(d,p)|F2|KKZ16|02-Mar- 2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ,p) Freq||Optimisation of F2||0,1|F,0.,0.,0.6314893156|F,0.,0.,-0.7714 893156||Version=EM64W-G09RevD.01|State=1-SGG|HF=-199.4982522|RMSD=1.06 6e-010|RMSF=7.435e-008|ZeroPoint=0.0024252|Thermal=0.0048144|Dipole=0. ,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.|Polar=3.000045,0.,3.000045,0.,0.,9.8239221|PG=D*H [C*(F1.F1)]|NImag =0||-0.00001010,0.,-0.00001010,0.,0.,0.40739879,0.00001010,0.,0.,-0.00 001010,0.,0.00001010,0.,0.,-0.00001010,0.,0.,-0.40739879,0.,0.,0.40739 879||0.,0.,0.00000013,0.,0.,-0.00000013|||@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 11:10:52 2017.