Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1464. 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-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ck2917\Desktop\1styearlab\ck2917_h2-_mo_optimisation.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) gfprint ---------------------------------------------------------------------- 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=1,24=100,25=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; -------------------------- ck2917_h2-_mo_optimisation -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 F -4.72081 0.76142 0. H -4.72081 0.76142 -1.15056 F -4.72081 0.76142 -2.30112 Add virtual bond connecting atoms H2 and F1 Dist= 2.17D+00. Add virtual bond connecting atoms F3 and H2 Dist= 2.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1506 estimate D2E/DX2 ! ! R2 R(2,3) 1.1506 estimate D2E/DX2 ! ! A1 L(1,2,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(1,2,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -4.720812 0.761421 0.000000 2 1 0 -4.720812 0.761421 -1.150562 3 9 0 -4.720812 0.761421 -2.301124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 F 0.000000 2 H 1.150562 0.000000 3 F 2.301124 1.150562 0.000000 Stoichiometry F2H(2) Framework group D*H[O(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 1.150562 2 1 0 0.000000 0.000000 0.000000 3 9 0 0.000000 0.000000 -1.150562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.0473156 10.0473156 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom F1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 2.174247078905 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 Atom F1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 2.174247078905 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 Atom F1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 2.174247078905 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 2.174247078905 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.000000000000 0.000000000000 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.000000000000 0.000000000000 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 0.000000000000 0.000000000000 0.000000000000 0.1100000000D+01 0.1000000000D+01 Atom F3 Shell 8 S 6 bf 21 - 21 0.000000000000 0.000000000000 -2.174247078905 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 Atom F3 Shell 9 SP 3 bf 22 - 25 0.000000000000 0.000000000000 -2.174247078905 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 Atom F3 Shell 10 SP 1 bf 26 - 29 0.000000000000 0.000000000000 -2.174247078905 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F3 Shell 11 D 1 bf 30 - 35 0.000000000000 0.000000000000 -2.174247078905 0.8000000000D+00 0.1000000000D+01 There are 10 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 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 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 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 10 alpha electrons 9 beta electrons nuclear repulsion energy 26.9058657443 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 35 RedAO= T EigKep= 8.91D-03 NBF= 10 1 3 3 1 9 4 4 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 9 4 4 ExpMin= 1.61D-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: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) Virtual (PIG) (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1087757. 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(UB3LYP) = -200.132708960 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7521, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIG) (PIU) (SGU) (PIG) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (?A) (?A) (PIG) (?B) (?B) (?A) (PIG) (?B) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (SGU) (PIG) (PIU) Virtual (PIG) (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (?A) (?A) (PIG) (?A) (PIG) (DLTU) (DLTU) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -24.74911 -24.74911 -1.22575 -1.18535 -0.58193 Alpha occ. eigenvalues -- -0.49033 -0.47480 -0.44539 -0.43445 -0.42872 Alpha virt. eigenvalues -- 0.16489 0.61102 0.95537 1.01957 1.04809 Alpha virt. eigenvalues -- 1.11252 1.15670 1.18670 1.35039 1.51125 Alpha virt. eigenvalues -- 1.52938 1.78624 1.79691 1.79752 1.80183 Alpha virt. eigenvalues -- 1.80278 1.80935 1.82198 1.90165 2.74118 Alpha virt. eigenvalues -- 2.75557 3.08905 3.44218 4.01051 4.26351 Beta occ. eigenvalues -- -24.73350 -24.73349 -1.18579 -1.14044 -0.56879 Beta occ. eigenvalues -- -0.42968 -0.41718 -0.41237 -0.37026 Beta virt. eigenvalues -- -0.30635 0.17268 0.61326 0.96799 1.05656 Beta virt. eigenvalues -- 1.07220 1.12238 1.19605 1.21159 1.36151 Beta virt. eigenvalues -- 1.53005 1.53108 1.81172 1.82468 1.82602 Beta virt. eigenvalues -- 1.82612 1.82622 1.83116 1.83236 1.91196 Beta virt. eigenvalues -- 2.75199 2.75564 3.10130 3.45971 4.01669 Beta virt. eigenvalues -- 4.27820 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.74911 -24.74911 -1.22575 -1.18535 -0.58193 1 1 F 1S 0.70205 0.70213 -0.16157 -0.16981 -0.04459 2 2S 0.01368 0.01413 0.36864 0.38679 0.08855 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 -0.00027 -0.00025 -0.04611 -0.02553 0.39453 6 3S 0.01205 0.01030 0.33539 0.36644 0.17359 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 -0.00011 0.00027 -0.02595 -0.01398 0.24765 10 4XX -0.00599 -0.00566 0.00479 0.00449 -0.00247 11 4YY -0.00592 -0.00559 0.01364 0.01382 0.00022 12 4ZZ -0.00622 -0.00602 0.01608 0.00849 -0.02753 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 H 1S 0.00064 0.00000 0.09255 0.00000 -0.23614 17 2S -0.00182 0.00000 0.01655 0.00000 -0.12246 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00091 0.00000 0.02029 0.00000 21 3 F 1S 0.70205 -0.70213 -0.16157 0.16981 -0.04459 22 2S 0.01368 -0.01413 0.36864 -0.38679 0.08855 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00027 -0.00025 0.04611 -0.02553 -0.39453 26 3S 0.01205 -0.01030 0.33539 -0.36644 0.17359 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00011 0.00027 0.02595 -0.01398 -0.24765 30 4XX -0.00599 0.00566 0.00479 -0.00449 -0.00247 31 4YY -0.00592 0.00559 0.01364 -0.01382 0.00022 32 4ZZ -0.00622 0.00602 0.01608 -0.00849 -0.02753 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIG)--O (PIU)--O (SGU)--O (PIG)--O Eigenvalues -- -0.49033 -0.47480 -0.44539 -0.43445 -0.42872 1 1 F 1S 0.00000 0.00000 0.00000 -0.00808 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00182 0.00000 3 2PX 0.00000 0.00000 0.47211 0.00000 0.48489 4 2PY 0.47931 0.49128 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.49370 0.00000 6 3S 0.00000 0.00000 0.00000 0.05307 0.00000 7 3PX 0.00000 0.00000 0.33385 0.00000 0.33048 8 3PY 0.32623 0.32303 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.32507 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.00636 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.00576 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.01725 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01329 0.00000 -0.00911 15 4YZ -0.01308 -0.00915 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.01834 0.00000 0.00000 19 3PY 0.01657 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.03592 0.00000 21 3 F 1S 0.00000 0.00000 0.00000 0.00808 0.00000 22 2S 0.00000 0.00000 0.00000 0.00182 0.00000 23 2PX 0.00000 0.00000 0.47211 0.00000 -0.48489 24 2PY 0.47931 -0.49128 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.49370 0.00000 26 3S 0.00000 0.00000 0.00000 -0.05307 0.00000 27 3PX 0.00000 0.00000 0.33385 0.00000 -0.33048 28 3PY 0.32623 -0.32303 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.32507 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00636 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00576 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.01725 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.01329 0.00000 -0.00911 35 4YZ 0.01308 -0.00915 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.16489 0.61102 0.95537 1.01957 1.04809 1 1 F 1S 0.07168 0.00594 -0.05967 0.00000 0.00000 2 2S -0.15727 0.07546 -1.23791 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.63475 4 2PY 0.00000 0.00000 0.00000 -0.63124 0.00000 5 2PZ 0.27104 -0.31187 -0.25839 0.00000 0.00000 6 3S -0.59210 -0.43707 2.36596 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.66299 8 3PY 0.00000 0.00000 0.00000 0.66989 0.00000 9 3PZ 0.38538 0.21387 0.27561 0.00000 0.00000 10 4XX 0.01127 0.08880 -0.54335 0.00000 0.00000 11 4YY 0.00886 0.09479 -0.54097 0.00000 0.00000 12 4ZZ 0.00962 -0.13442 -0.61521 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 -0.09565 15 4YZ 0.00000 0.00000 0.00000 -0.09314 0.00000 16 2 H 1S 0.23116 -0.99559 0.00000 0.00000 0.00000 17 2S 1.52124 1.34544 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.16323 19 3PY 0.00000 0.00000 0.00000 0.15636 0.00000 20 3PZ 0.00000 0.00000 0.06463 0.00000 0.00000 21 3 F 1S 0.07168 0.00594 0.05967 0.00000 0.00000 22 2S -0.15727 0.07546 1.23791 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 -0.63475 24 2PY 0.00000 0.00000 0.00000 -0.63124 0.00000 25 2PZ -0.27104 0.31187 -0.25839 0.00000 0.00000 26 3S -0.59210 -0.43707 -2.36596 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.66299 28 3PY 0.00000 0.00000 0.00000 0.66989 0.00000 29 3PZ -0.38538 -0.21387 0.27561 0.00000 0.00000 30 4XX 0.01127 0.08880 0.54335 0.00000 0.00000 31 4YY 0.00886 0.09479 0.54097 0.00000 0.00000 32 4ZZ 0.00962 -0.13442 0.61521 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.09565 35 4YZ 0.00000 0.00000 0.00000 0.09314 0.00000 16 17 18 19 20 (SGG)--V (PIG)--V (PIG)--V (SGU)--V (PIU)--V Eigenvalues -- 1.11252 1.15670 1.18670 1.35039 1.51125 1 1 F 1S -0.04720 0.00000 0.00000 -0.02564 0.00000 2 2S -0.88487 0.00000 0.00000 -0.57428 0.00000 3 2PX 0.00000 0.00000 -0.65994 0.00000 0.00000 4 2PY 0.00000 -0.65525 0.00000 0.00000 -0.17253 5 2PZ -0.47542 0.00000 0.00000 0.55761 0.00000 6 3S 1.86006 0.00000 0.00000 1.08649 0.00000 7 3PX 0.00000 0.00000 0.76486 0.00000 0.00000 8 3PY 0.00000 0.76808 0.00000 0.00000 0.28693 9 3PZ 0.50138 0.00000 0.00000 -0.86113 0.00000 10 4XX -0.42997 0.00000 0.00000 -0.12593 0.00000 11 4YY -0.43309 0.00000 0.00000 -0.10820 0.00000 12 4ZZ -0.30551 0.00000 0.00000 -0.36243 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02531 0.00000 0.00000 15 4YZ 0.00000 0.02438 0.00000 0.00000 0.51056 16 2 H 1S 0.40613 0.00000 0.00000 0.00000 0.00000 17 2S -0.65853 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.46110 20 3PZ 0.00000 0.00000 0.00000 -0.22959 0.00000 21 3 F 1S -0.04720 0.00000 0.00000 0.02564 0.00000 22 2S -0.88487 0.00000 0.00000 0.57428 0.00000 23 2PX 0.00000 0.00000 0.65994 0.00000 0.00000 24 2PY 0.00000 0.65525 0.00000 0.00000 -0.17253 25 2PZ 0.47542 0.00000 0.00000 0.55761 0.00000 26 3S 1.86006 0.00000 0.00000 -1.08649 0.00000 27 3PX 0.00000 0.00000 -0.76486 0.00000 0.00000 28 3PY 0.00000 -0.76808 0.00000 0.00000 0.28693 29 3PZ -0.50138 0.00000 0.00000 -0.86113 0.00000 30 4XX -0.42997 0.00000 0.00000 0.12593 0.00000 31 4YY -0.43309 0.00000 0.00000 0.10820 0.00000 32 4ZZ -0.30551 0.00000 0.00000 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0.00001 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.57458 7 3PX 0.00000 0.44680 8 3PY 0.00000 0.00000 0.33530 9 3PZ 0.00000 0.00000 0.00000 0.33768 10 4XX 0.00476 0.00000 0.00000 0.00000 0.00038 11 4YY 0.00841 0.00000 0.00000 0.00000 0.00014 12 4ZZ 0.00533 0.00000 0.00000 0.00000 0.00028 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 H 1S -0.00607 0.00000 0.00000 0.06098 0.00022 17 2S -0.01661 0.00000 0.00000 0.02677 0.00028 18 3PX 0.00000 0.00242 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00249 0.00000 0.00000 20 3PZ 0.00271 0.00000 0.00000 0.00737 0.00007 21 3 F 1S 0.00000 0.00000 0.00000 0.00002 0.00000 22 2S -0.00002 0.00000 0.00000 -0.00060 0.00000 23 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00034 0.00000 0.00000 25 2PZ -0.00042 0.00000 0.00000 -0.00269 0.00000 26 3S 0.00032 0.00000 0.00000 -0.00407 0.00000 27 3PX 0.00000 0.00015 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00428 0.00000 0.00000 29 3PZ -0.00407 0.00000 0.00000 -0.01753 -0.00007 30 4XX 0.00000 0.00000 0.00000 -0.00007 0.00000 31 4YY 0.00000 0.00000 0.00000 -0.00008 0.00000 32 4ZZ -0.00012 0.00000 0.00000 0.00030 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00005 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00012 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00065 12 4ZZ 0.00031 0.00304 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00052 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 16 2 H 1S 0.00024 0.00671 0.00000 0.00000 0.00000 17 2S 0.00023 0.00312 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00012 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00013 20 3PZ 0.00009 0.00072 0.00000 0.00000 0.00000 21 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 26 3S 0.00000 -0.00012 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00005 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00012 29 3PZ -0.00008 0.00030 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.13293 17 2S 0.04193 0.03211 18 3PX 0.00000 0.00000 0.00071 19 3PY 0.00000 0.00000 0.00000 0.00074 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00354 21 3 F 1S -0.00010 0.00012 0.00000 0.00000 -0.00007 22 2S 0.00282 -0.00209 0.00000 0.00000 0.00240 23 2PX 0.00000 0.00000 0.00077 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00077 0.00000 25 2PZ 0.02555 0.01070 0.00000 0.00000 0.00799 26 3S -0.00607 -0.01661 0.00000 0.00000 0.00271 27 3PX 0.00000 0.00000 0.00242 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00249 0.00000 29 3PZ 0.06098 0.02677 0.00000 0.00000 0.00737 30 4XX 0.00022 0.00028 0.00000 0.00000 0.00007 31 4YY 0.00024 0.00023 0.00000 0.00000 0.00009 32 4ZZ 0.00671 0.00312 0.00000 0.00000 0.00072 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00012 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 21 22 23 24 25 21 3 F 1S 2.08568 22 2S -0.05286 0.57537 23 2PX 0.00000 0.00000 0.90894 24 2PY 0.00000 0.00000 0.00000 0.67708 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.79649 26 3S -0.03800 0.42957 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.31826 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.23738 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.25896 30 4XX -0.00045 0.00369 0.00000 0.00000 0.00000 31 4YY -0.00051 0.00611 0.00000 0.00000 0.00000 32 4ZZ -0.00053 0.00690 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.57458 27 3PX 0.00000 0.44680 28 3PY 0.00000 0.00000 0.33530 29 3PZ 0.00000 0.00000 0.00000 0.33768 30 4XX 0.00476 0.00000 0.00000 0.00000 0.00038 31 4YY 0.00841 0.00000 0.00000 0.00000 0.00014 32 4ZZ 0.00533 0.00000 0.00000 0.00000 0.00028 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00065 32 4ZZ 0.00031 0.00304 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00052 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 Gross orbital populations: Total Alpha Beta Spin 1 1 F 1S 1.99331 0.99660 0.99671 -0.00011 2 2S 0.97130 0.49148 0.47982 0.01166 3 2PX 1.22796 0.61716 0.61080 0.00636 4 2PY 0.91558 0.62881 0.28676 0.34205 5 2PZ 1.09658 0.55223 0.54435 0.00788 6 3S 0.96037 0.47413 0.48624 -0.01211 7 3PX 0.76768 0.38071 0.38696 -0.00625 8 3PY 0.57992 0.36928 0.21064 0.15864 9 3PZ 0.66703 0.33228 0.33475 -0.00248 10 4XX 0.00929 0.00344 0.00585 -0.00241 11 4YY 0.01559 0.01176 0.00383 0.00792 12 4ZZ 0.02613 0.01160 0.01453 -0.00293 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00070 0.00035 0.00035 0.00000 15 4YZ 0.00073 0.00033 0.00040 -0.00007 16 2 H 1S 0.35558 0.17383 0.18175 -0.00792 17 2S 0.11910 0.05652 0.06258 -0.00606 18 3PX 0.00734 0.00356 0.00378 -0.00022 19 3PY 0.00754 0.00315 0.00439 -0.00124 20 3PZ 0.04612 0.02262 0.02350 -0.00087 21 3 F 1S 1.99331 0.99660 0.99671 -0.00011 22 2S 0.97130 0.49148 0.47982 0.01166 23 2PX 1.22796 0.61716 0.61080 0.00636 24 2PY 0.91558 0.62881 0.28676 0.34205 25 2PZ 1.09658 0.55223 0.54435 0.00788 26 3S 0.96037 0.47413 0.48624 -0.01211 27 3PX 0.76768 0.38071 0.38696 -0.00625 28 3PY 0.57992 0.36928 0.21064 0.15864 29 3PZ 0.66703 0.33228 0.33475 -0.00248 30 4XX 0.00929 0.00344 0.00585 -0.00241 31 4YY 0.01559 0.01176 0.00383 0.00792 32 4ZZ 0.02613 0.01160 0.01453 -0.00293 33 4XY 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00070 0.00035 0.00035 0.00000 35 4YZ 0.00073 0.00033 0.00040 -0.00007 Condensed to atoms (all electrons): 1 2 3 1 F 9.118469 0.140891 -0.027197 2 H 0.140891 0.253895 0.140891 3 F -0.027197 0.140891 9.118469 Atomic-Atomic Spin Densities. 1 2 3 1 F 0.515399 -0.003209 -0.004035 2 H -0.003209 -0.009894 -0.003209 3 F -0.004035 -0.003209 0.515399 Mulliken charges and spin densities: 1 2 1 F -0.232162 0.508156 2 H 0.464324 -0.016311 3 F -0.232162 0.508156 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 F 0.232162 0.491844 3 F -0.232162 0.508156 Electronic spatial extent (au): = 108.5403 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= -10.0796 YY= -9.3079 ZZ= -12.1509 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4331 YY= 1.2049 ZZ= -1.6381 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= -5.3566 YYYY= -4.7458 ZZZZ= -81.5409 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6837 XXZZ= -14.5161 YYZZ= -13.3838 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.690586574432D+01 E-N=-5.318668036332D+02 KE= 1.988328599296D+02 Symmetry AG KE= 8.680425236986D+01 Symmetry B1G KE= 7.981142290665D-36 Symmetry B2G KE= 6.670479035974D+00 Symmetry B3G KE= 3.408995772627D+00 Symmetry AU KE= 1.545247769101D-35 Symmetry B1U KE= 8.927328792075D+01 Symmetry B2U KE= 6.307404448254D+00 Symmetry B3U KE= 6.368440382109D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.749108 37.074838 2 (SGU)--O -24.749107 37.078495 3 (SGG)--O -1.225750 3.711822 4 (SGU)--O -1.185352 4.097914 5 (SGG)--O -0.581930 2.662754 6 (PIU)--O -0.490333 3.267021 7 (PIG)--O -0.474797 3.408996 8 (PIU)--O -0.445394 3.201834 9 (SGU)--O -0.434448 3.491529 10 (PIG)--O -0.428716 3.351026 11 (SGG)--V 0.164894 2.229418 12 (SGG)--V 0.611017 2.538915 13 (SGU)--V 0.955373 2.616011 14 (PIU)--V 1.019569 4.323758 15 (PIU)--V 1.048087 4.376308 16 (SGG)--V 1.112521 3.449748 17 (PIG)--V 1.156698 4.514424 18 (PIG)--V 1.186702 4.571905 19 (SGU)--V 1.350385 3.968667 20 (PIU)--V 1.511252 2.588172 21 (PIU)--V 1.529377 2.598957 22 V 1.786241 3.142840 23 V 1.796906 2.796862 24 (PIG)--V 1.797517 2.851654 25 V 1.801825 2.814972 26 V 1.802782 2.803142 27 V 1.809354 3.157622 28 (PIG)--V 1.821984 2.852142 29 V 1.901652 3.741036 30 (PIU)--V 2.741182 3.754774 31 (PIU)--V 2.755570 3.756626 32 (SGG)--V 3.089054 5.665156 33 (SGU)--V 3.442180 9.436023 34 (SGU)--V 4.010513 6.158702 35 (SGG)--V 4.263514 11.914970 Orbital energies and kinetic energies (beta): 1 2 1 (SGG)--O -24.733503 37.092582 2 (SGU)--O -24.733495 37.095535 3 (SGG)--O -1.185794 3.621445 4 (SGU)--O -1.140444 4.046774 5 (SGG)--O -0.568792 2.640812 6 (PIU)--O -0.429680 3.166607 7 (SGU)--O -0.417182 3.463042 8 (PIG)--O -0.412372 3.319453 9 (PIU)--O -0.370261 3.040384 10 (PIG)--V -0.306345 3.203384 11 (SGG)--V 0.172679 2.251028 12 (SGG)--V 0.613262 2.555343 13 (SGU)--V 0.967991 2.635039 14 (PIU)--V 1.056560 4.403305 15 (PIU)--V 1.072196 4.513847 16 (SGG)--V 1.122378 3.484419 17 (PIG)--V 1.196051 4.603241 18 (PIG)--V 1.211589 4.719175 19 (SGU)--V 1.361514 3.970537 20 (PIU)--V 1.530052 2.621093 21 (PIU)--V 1.531075 2.606414 22 V 1.811720 3.485499 23 V 1.824679 2.796862 24 (PIG)--V 1.826023 2.852381 25 V 1.826117 2.806650 26 (PIG)--V 1.826219 2.852515 27 (DLTU)--V 1.831157 2.803142 28 (DLTU)--V 1.832364 2.803515 29 (SGU)--V 1.911961 3.773307 30 (PIU)--V 2.751994 3.758402 31 (PIU)--V 2.755645 3.757399 32 (SGG)--V 3.101302 5.675981 33 (SGU)--V 3.459710 9.402128 34 (SGU)--V 4.016687 6.213472 35 (SGG)--V 4.278200 11.934326 Total kinetic energy from orbitals= 1.988328599296D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 F(19) 0.04642 195.31906 69.69470 65.15143 2 H(1) -0.00641 -28.63037 -10.21603 -9.55007 3 F(19) 0.04642 195.31906 69.69470 65.15143 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.549776 3.068548 -1.518773 2 Atom -0.083053 -0.057619 0.140672 3 Atom -1.549776 3.068548 -1.518773 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.5498 -778.337 -277.730 -259.625 1.0000 0.0000 0.0000 1 F(19) Bbb -1.5188 -762.767 -272.174 -254.432 0.0000 0.0000 1.0000 Bcc 3.0685 1541.104 549.904 514.057 0.0000 1.0000 0.0000 Baa -0.0831 -44.313 -15.812 -14.781 1.0000 0.0000 0.0000 2 H(1) Bbb -0.0576 -30.743 -10.970 -10.255 0.0000 1.0000 0.0000 Bcc 0.1407 75.056 26.782 25.036 0.0000 0.0000 1.0000 Baa -1.5498 -778.337 -277.730 -259.625 1.0000 0.0000 0.0000 3 F(19) Bbb -1.5188 -762.767 -272.174 -254.432 0.0000 0.0000 1.0000 Bcc 3.0685 1541.104 549.904 514.057 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- ******************************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: ck2917_h2-_mo_optimisation Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 2 F 1 S Val( 2S) 1.94317 3 F 1 S Ryd( 3S) 0.00005 4 F 1 S Ryd( 4S) 0.00004 5 F 1 px Val( 2p) 1.99890 6 F 1 px Ryd( 3p) 0.00010 7 F 1 py Val( 2p) 1.49831 8 F 1 py Ryd( 3p) 0.00066 9 F 1 pz Val( 2p) 1.83018 10 F 1 pz Ryd( 3p) 0.00006 11 F 1 dxy Ryd( 3d) 0.00000 12 F 1 dxz Ryd( 3d) 0.00065 13 F 1 dyz Ryd( 3d) 0.00061 14 F 1 dx2y2 Ryd( 3d) 0.00006 15 F 1 dz2 Ryd( 3d) 0.00150 16 H 2 S Val( 1S) 0.44722 17 H 2 S Ryd( 2S) 0.00117 18 H 2 px Ryd( 2p) 0.00070 19 H 2 py Ryd( 2p) 0.00082 20 H 2 pz Ryd( 2p) 0.00150 21 F 3 S Cor( 1S) 1.99999 22 F 3 S Val( 2S) 1.94317 23 F 3 S Ryd( 3S) 0.00005 24 F 3 S Ryd( 4S) 0.00004 25 F 3 px Val( 2p) 1.99890 26 F 3 px Ryd( 3p) 0.00010 27 F 3 py Val( 2p) 1.49831 28 F 3 py Ryd( 3p) 0.00066 29 F 3 pz Val( 2p) 1.83018 30 F 3 pz Ryd( 3p) 0.00006 31 F 3 dxy Ryd( 3d) 0.00000 32 F 3 dxz Ryd( 3d) 0.00065 33 F 3 dyz Ryd( 3d) 0.00061 34 F 3 dx2y2 Ryd( 3d) 0.00006 35 F 3 dz2 Ryd( 3d) 0.00150 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.27429 1.99999 7.27057 0.00373 9.27429 H 2 0.54858 0.00000 0.44722 0.00420 0.45142 F 3 -0.27429 1.99999 7.27057 0.00373 9.27429 ======================================================================= * Total * 0.00000 3.99998 14.98836 0.01166 19.00000 Natural Population -------------------------------------------------------- Core 3.99998 ( 99.9996% of 4) Valence 14.98836 ( 99.9224% of 15) Natural Minimal Basis 18.98834 ( 99.9387% of 19) Natural Rydberg Basis 0.01166 ( 0.0613% of 19) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.94)2p( 5.33) H 2 1S( 0.45) F 3 [core]2S( 1.94)2p( 5.33) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.00000 -24.56286 2 F 1 S Val( 2S) 0.97267 -1.32793 3 F 1 S Ryd( 3S) 0.00002 1.95324 4 F 1 S Ryd( 4S) 0.00002 3.20966 5 F 1 px Val( 2p) 0.99948 -0.43606 6 F 1 px Ryd( 3p) 0.00004 1.15534 7 F 1 py Val( 2p) 0.99942 -0.48144 8 F 1 py Ryd( 3p) 0.00015 1.12495 9 F 1 pz Val( 2p) 0.91697 -0.44054 10 F 1 pz Ryd( 3p) 0.00005 1.62077 11 F 1 dxy Ryd( 3d) 0.00000 1.79984 12 F 1 dxz Ryd( 3d) 0.00032 1.88590 13 F 1 dyz Ryd( 3d) 0.00031 1.86102 14 F 1 dx2y2 Ryd( 3d) 0.00006 1.79985 15 F 1 dz2 Ryd( 3d) 0.00074 2.38782 16 H 2 S Val( 1S) 0.21774 0.03102 17 H 2 S Ryd( 2S) 0.00055 0.65249 18 H 2 px Ryd( 2p) 0.00032 2.25724 19 H 2 py Ryd( 2p) 0.00023 2.25203 20 H 2 pz Ryd( 2p) 0.00068 3.40932 21 F 3 S Cor( 1S) 1.00000 -24.56286 22 F 3 S Val( 2S) 0.97267 -1.32793 23 F 3 S Ryd( 3S) 0.00002 1.95324 24 F 3 S Ryd( 4S) 0.00002 3.20966 25 F 3 px Val( 2p) 0.99948 -0.43606 26 F 3 px Ryd( 3p) 0.00004 1.15534 27 F 3 py Val( 2p) 0.99942 -0.48144 28 F 3 py Ryd( 3p) 0.00015 1.12495 29 F 3 pz Val( 2p) 0.91697 -0.44054 30 F 3 pz Ryd( 3p) 0.00005 1.62077 31 F 3 dxy Ryd( 3d) 0.00000 1.79984 32 F 3 dxz Ryd( 3d) 0.00032 1.88590 33 F 3 dyz Ryd( 3d) 0.00031 1.86102 34 F 3 dx2y2 Ryd( 3d) 0.00006 1.79985 35 F 3 dz2 Ryd( 3d) 0.00074 2.38782 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.39024 1.00000 3.88854 0.00171 4.89024 H 2 0.28049 0.00000 0.21774 0.00177 0.21951 F 3 -0.39024 1.00000 3.88854 0.00171 4.89024 ======================================================================= * Total * -0.50000 1.99999 7.99482 0.00519 10.00000 Natural Population -------------------------------------------------------- Core 1.99999 ( 99.9996% of 2) Valence 7.99482 ( 99.9353% of 8) Natural Minimal Basis 9.99481 ( 99.9481% of 10) Natural Rydberg Basis 0.00519 ( 0.0519% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 0.97)2p( 2.92) H 2 1S( 0.22) F 3 [core]2S( 0.97)2p( 2.92) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 9.88943 0.11057 2 1 0 7 1 1 0.09 2(2) 0.90 9.88943 0.11057 2 1 0 7 1 1 0.09 3(1) 0.80 9.78022 0.21978 2 0 0 8 0 1 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99999 (100.000% of 2) Valence Lewis 7.78023 ( 97.253% of 8) ================== ============================ Total Lewis 9.78022 ( 97.802% of 10) ----------------------------------------------------- Valence non-Lewis 0.21774 ( 2.177% of 10) Rydberg non-Lewis 0.00204 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.21978 ( 2.198% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) 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 2. (1.00000) CR ( 1) F 3 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. (0.99984) LP ( 1) F 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0111 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0000 0.0000 4. (0.99979) LP ( 2) F 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0000 5. (0.99972) LP ( 3) F 1 s( 75.24%)p 0.33( 24.74%)d 0.00( 0.01%) 0.0000 0.8674 -0.0003 -0.0013 0.0000 0.0000 0.0000 0.0000 0.4974 -0.0049 0.0000 0.0000 0.0000 -0.0068 -0.0100 6. (0.89077) LP ( 4) F 1 s( 24.75%)p 3.04( 75.18%)d 0.00( 0.07%) 0.0000 0.4975 -0.0039 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.8670 0.0048 0.0000 0.0000 0.0000 -0.0035 0.0266 7. (0.21774) LP*( 1) H 2 s(100.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 8. (0.99984) LP ( 1) F 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0111 0.0000 0.0000 0.0000 0.0000 0.0172 0.0000 0.0000 9. (0.99979) LP ( 2) F 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0175 0.0000 0.0000 0.0000 10. (0.99972) LP ( 3) F 3 s( 75.24%)p 0.33( 24.74%)d 0.00( 0.01%) 0.0000 0.8674 -0.0003 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.4974 0.0049 0.0000 0.0000 0.0000 -0.0068 -0.0100 11. (0.89077) LP ( 4) F 3 s( 24.75%)p 3.04( 75.18%)d 0.00( 0.07%) 0.0000 0.4975 -0.0039 -0.0010 0.0000 0.0000 0.0000 0.0000 0.8670 -0.0048 0.0000 0.0000 0.0000 -0.0035 0.0266 12. (0.00005) RY*( 1) F 1 s( 0.00%)p 1.00( 65.75%)d 0.52( 34.25%) 13. (0.00004) RY*( 2) F 1 s( 0.00%)p 1.00( 65.50%)d 0.53( 34.50%) 14. (0.00003) RY*( 3) F 1 s( 63.45%)p 0.05( 3.16%)d 0.53( 33.39%) 15. (0.00000) RY*( 4) F 1 s( 94.78%)p 0.00( 0.01%)d 0.05( 5.21%) 16. (0.00000) RY*( 5) F 1 s( 2.00%)p48.43( 96.86%)d 0.57( 1.14%) 17. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00( 34.28%)d 1.92( 65.72%) 19. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 34.53%)d 1.90( 65.47%) 20. (0.00000) RY*( 9) F 1 s( 0.05%)p 0.04( 0.00%)d99.99( 99.95%) 21. (0.00000) RY*(10) F 1 s( 39.73%)p 0.00( 0.05%)d 1.52( 60.22%) 22. (0.00068) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 23. (0.00055) RY*( 2) H 2 s(100.00%) -0.0004 1.0000 0.0000 0.0000 0.0000 24. (0.00032) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00023) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 26. (0.00005) RY*( 1) F 3 s( 0.00%)p 1.00( 65.75%)d 0.52( 34.25%) 27. (0.00004) RY*( 2) F 3 s( 0.00%)p 1.00( 65.50%)d 0.53( 34.50%) 28. (0.00003) RY*( 3) F 3 s( 63.45%)p 0.05( 3.16%)d 0.53( 33.39%) 29. (0.00000) RY*( 4) F 3 s( 94.78%)p 0.00( 0.01%)d 0.05( 5.21%) 30. (0.00000) RY*( 5) F 3 s( 2.00%)p48.43( 96.86%)d 0.57( 1.14%) 31. (0.00000) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 34.28%)d 1.92( 65.72%) 33. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 34.53%)d 1.90( 65.47%) 34. (0.00000) RY*( 9) F 3 s( 0.05%)p 0.04( 0.00%)d99.99( 99.95%) 35. (0.00000) RY*(10) F 3 s( 39.73%)p 0.00( 0.05%)d 1.52( 60.22%) 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 ======================================================================================== 3. LP ( 1) F 1 -- -- 90.0 90.0 -- -- -- -- 4. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 4) F 1 -- -- 180.0 0.0 -- -- -- -- 8. LP ( 1) F 3 -- -- 90.0 90.0 -- -- -- -- 9. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 4) F 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 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 from unit 1 to unit 2 1. CR ( 1) F 1 / 7. LP*( 1) H 2 2.67 24.59 0.366 1. CR ( 1) F 1 / 23. RY*( 2) H 2 0.14 25.22 0.075 3. LP ( 1) F 1 / 25. RY*( 4) H 2 0.16 2.73 0.026 4. LP ( 2) F 1 / 24. RY*( 3) H 2 0.23 2.69 0.031 5. LP ( 3) F 1 / 7. LP*( 1) H 2 7.35 1.13 0.130 5. LP ( 3) F 1 / 23. RY*( 2) H 2 0.36 1.75 0.032 6. LP ( 4) F 1 / 7. LP*( 1) H 2 97.19 0.70 0.348 6. LP ( 4) F 1 / 22. RY*( 1) H 2 0.77 4.08 0.075 6. LP ( 4) F 1 / 23. RY*( 2) H 2 1.63 1.32 0.062 from unit 1 to unit 3 6. LP ( 4) F 1 / 28. RY*( 3) F 3 0.04 3.66 0.016 6. LP ( 4) F 1 / 29. RY*( 4) F 3 0.12 2.16 0.021 6. LP ( 4) F 1 / 35. RY*( 10) F 3 0.05 3.47 0.018 from unit 2 to unit 1 7. LP*( 1) H 2 / 14. RY*( 3) F 1 0.48 2.96 0.102 7. LP*( 1) H 2 / 15. RY*( 4) F 1 0.16 1.46 0.042 7. LP*( 1) H 2 / 16. RY*( 5) F 1 0.08 1.85 0.034 7. LP*( 1) H 2 / 21. RY*( 10) F 1 0.21 2.78 0.066 within unit 2 7. LP*( 1) H 2 / 23. RY*( 2) H 2 8.13 0.62 0.192 from unit 2 to unit 3 7. LP*( 1) H 2 / 28. RY*( 3) F 3 0.48 2.96 0.102 7. LP*( 1) H 2 / 29. RY*( 4) F 3 0.16 1.46 0.042 7. LP*( 1) H 2 / 30. RY*( 5) F 3 0.08 1.85 0.034 7. LP*( 1) H 2 / 35. RY*( 10) F 3 0.21 2.78 0.066 from unit 3 to unit 1 11. LP ( 4) F 3 / 14. RY*( 3) F 1 0.04 3.66 0.016 11. LP ( 4) F 3 / 15. RY*( 4) F 1 0.12 2.16 0.021 11. LP ( 4) F 3 / 21. RY*( 10) F 1 0.05 3.47 0.018 from unit 3 to unit 2 2. CR ( 1) F 3 / 7. LP*( 1) H 2 2.67 24.59 0.366 2. CR ( 1) F 3 / 23. RY*( 2) H 2 0.14 25.22 0.075 8. LP ( 1) F 3 / 25. RY*( 4) H 2 0.16 2.73 0.026 9. LP ( 2) F 3 / 24. RY*( 3) H 2 0.23 2.69 0.031 10. LP ( 3) F 3 / 7. LP*( 1) H 2 7.35 1.13 0.130 10. LP ( 3) F 3 / 23. RY*( 2) H 2 0.36 1.75 0.032 11. LP ( 4) F 3 / 7. LP*( 1) H 2 97.19 0.70 0.348 11. LP ( 4) F 3 / 22. RY*( 1) H 2 0.77 4.08 0.075 11. LP ( 4) F 3 / 23. RY*( 2) H 2 1.63 1.32 0.062 within unit 3 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F) 1. CR ( 1) F 1 1.00000 -24.56297 7(r),23(r) 3. LP ( 1) F 1 0.99984 -0.48223 25(r) 4. LP ( 2) F 1 0.99979 -0.43659 24(r) 5. LP ( 3) F 1 0.99972 -1.10014 7(r),23(r) 6. LP ( 4) F 1 0.89077 -0.66764 7(r),23(r),22(r),29(r),35(r) 28(r) 12. RY*( 1) F 1 0.00005 1.43231 13. RY*( 2) F 1 0.00004 1.40510 14. RY*( 3) F 1 0.00003 2.99071 15. RY*( 4) F 1 0.00000 1.48985 16. RY*( 5) F 1 0.00000 1.88167 17. RY*( 6) F 1 0.00000 1.79984 18. RY*( 7) F 1 0.00000 1.60947 19. RY*( 8) F 1 0.00000 1.58166 20. RY*( 9) F 1 0.00000 1.80157 21. RY*( 10) F 1 0.00000 2.80696 ------------------------------- Total Lewis 4.89011 ( 99.9973%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00013 ( 0.0027%) ------------------------------- Total unit 1 4.89024 (100.0000%) Charge unit 1 -0.39024 Molecular unit 2 (H) 7. LP*( 1) H 2 0.21774 0.03117 23(g),14(r),28(r),21(r) 35(r),15(r),29(r),16(r) 30(r) 22. RY*( 1) H 2 0.00068 3.40932 23. RY*( 2) H 2 0.00055 0.65234 24. RY*( 3) H 2 0.00032 2.25724 25. RY*( 4) H 2 0.00023 2.25203 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.21774 ( 99.1921%) Rydberg non-Lewis 0.00177 ( 0.8079%) ------------------------------- Total unit 2 0.21951 (100.0000%) Charge unit 2 0.28049 Molecular unit 3 (F) 2. CR ( 1) F 3 1.00000 -24.56297 7(r),23(r) 8. LP ( 1) F 3 0.99984 -0.48223 25(r) 9. LP ( 2) F 3 0.99979 -0.43659 24(r) 10. LP ( 3) F 3 0.99972 -1.10014 7(r),23(r) 11. LP ( 4) F 3 0.89077 -0.66764 7(r),23(r),22(r),15(r),21(r) 14(r) 26. RY*( 1) F 3 0.00005 1.43231 27. RY*( 2) F 3 0.00004 1.40510 28. RY*( 3) F 3 0.00003 2.99071 29. RY*( 4) F 3 0.00000 1.48985 30. RY*( 5) F 3 0.00000 1.88167 31. RY*( 6) F 3 0.00000 1.79984 32. RY*( 7) F 3 0.00000 1.60947 33. RY*( 8) F 3 0.00000 1.58166 34. RY*( 9) F 3 0.00000 1.80157 35. RY*( 10) F 3 0.00000 2.80696 ------------------------------- Total Lewis 4.89011 ( 99.9973%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00013 ( 0.0027%) ------------------------------- Total unit 3 4.89024 (100.0000%) Charge unit 3 -0.39024 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.00000 -24.54865 2 F 1 S Val( 2S) 0.97051 -1.28029 3 F 1 S Ryd( 3S) 0.00003 1.96079 4 F 1 S Ryd( 4S) 0.00002 3.23400 5 F 1 px Val( 2p) 0.99942 -0.41996 6 F 1 px Ryd( 3p) 0.00006 1.16478 7 F 1 py Val( 2p) 0.49889 -0.33619 8 F 1 py Ryd( 3p) 0.00051 1.17997 9 F 1 pz Val( 2p) 0.91321 -0.42280 10 F 1 pz Ryd( 3p) 0.00001 1.63014 11 F 1 dxy Ryd( 3d) 0.00000 1.82792 12 F 1 dxz Ryd( 3d) 0.00033 1.89010 13 F 1 dyz Ryd( 3d) 0.00030 1.88987 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.82915 15 F 1 dz2 Ryd( 3d) 0.00076 2.40144 16 H 2 S Val( 1S) 0.22949 0.02713 17 H 2 S Ryd( 2S) 0.00063 0.65360 18 H 2 px Ryd( 2p) 0.00038 2.25347 19 H 2 py Ryd( 2p) 0.00060 2.24814 20 H 2 pz Ryd( 2p) 0.00082 3.40839 21 F 3 S Cor( 1S) 1.00000 -24.54865 22 F 3 S Val( 2S) 0.97051 -1.28029 23 F 3 S Ryd( 3S) 0.00003 1.96079 24 F 3 S Ryd( 4S) 0.00002 3.23400 25 F 3 px Val( 2p) 0.99942 -0.41996 26 F 3 px Ryd( 3p) 0.00006 1.16478 27 F 3 py Val( 2p) 0.49889 -0.33619 28 F 3 py Ryd( 3p) 0.00051 1.17997 29 F 3 pz Val( 2p) 0.91321 -0.42280 30 F 3 pz Ryd( 3p) 0.00001 1.63014 31 F 3 dxy Ryd( 3d) 0.00000 1.82792 32 F 3 dxz Ryd( 3d) 0.00033 1.89010 33 F 3 dyz Ryd( 3d) 0.00030 1.88987 34 F 3 dx2y2 Ryd( 3d) 0.00000 1.82915 35 F 3 dz2 Ryd( 3d) 0.00076 2.40144 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.11596 1.00000 3.38203 0.00202 4.38404 H 2 0.26809 0.00000 0.22949 0.00243 0.23191 F 3 0.11596 1.00000 3.38203 0.00202 4.38404 ======================================================================= * Total * 0.50000 1.99999 6.99354 0.00647 9.00000 Natural Population -------------------------------------------------------- Core 1.99999 ( 99.9996% of 2) Valence 6.99354 ( 99.9077% of 7) Natural Minimal Basis 8.99353 ( 99.9281% of 9) Natural Rydberg Basis 0.00647 ( 0.0719% of 9) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 0.97)2p( 2.41) H 2 1S( 0.23) F 3 [core]2S( 0.97)2p( 2.41) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 8.88305 0.11695 2 2 0 5 1 0 0.09 2(2) 0.90 8.88305 0.11695 2 2 0 5 1 0 0.09 3(1) 0.80 8.76790 0.23210 2 1 0 6 0 0 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99999 (100.000% of 2) Valence Lewis 6.76790 ( 96.684% of 7) ================== ============================ Total Lewis 8.76790 ( 97.421% of 9) ----------------------------------------------------- Valence non-Lewis 0.22949 ( 2.550% of 9) Rydberg non-Lewis 0.00262 ( 0.029% of 9) ================== ============================ Total non-Lewis 0.23210 ( 2.579% of 9) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99940) BD ( 1) F 1 - F 3 ( 50.00%) 0.7071* F 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0320 0.0000 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 ( 50.00%) 0.7071* F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0320 0.0000 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 2. (1.00000) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99975) LP ( 1) F 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0000 5. (0.99968) LP ( 2) F 1 s( 74.68%)p 0.34( 25.32%)d 0.00( 0.00%) 0.0000 0.8642 0.0040 0.0017 0.0000 0.0000 0.0000 0.0000 0.5032 -0.0015 0.0000 0.0000 0.0000 0.0016 -0.0057 6. (0.88482) LP ( 3) F 1 s( 25.32%)p 2.95( 74.60%)d 0.00( 0.08%) 0.0001 0.5031 -0.0033 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8637 0.0022 0.0000 0.0000 0.0000 0.0009 0.0284 7. (0.22949) LP*( 1) H 2 s(100.00%) 1.0000 -0.0004 0.0000 0.0000 0.0000 8. (0.99975) LP ( 1) F 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0175 0.0000 0.0000 0.0000 9. (0.99968) LP ( 2) F 3 s( 74.68%)p 0.34( 25.32%)d 0.00( 0.00%) 0.0000 0.8642 0.0040 0.0017 0.0000 0.0000 0.0000 0.0000 -0.5032 0.0015 0.0000 0.0000 0.0000 0.0016 -0.0057 10. (0.88482) LP ( 3) F 3 s( 25.32%)p 2.95( 74.60%)d 0.00( 0.08%) 0.0001 0.5031 -0.0033 0.0003 0.0000 0.0000 0.0000 0.0000 0.8637 -0.0022 0.0000 0.0000 0.0000 0.0009 0.0284 11. (0.00006) RY*( 1) F 1 s( 0.00%)p 1.00( 65.70%)d 0.52( 34.30%) 12. (0.00003) RY*( 2) F 1 s( 63.79%)p 0.08( 5.28%)d 0.48( 30.93%) 13. (0.00000) RY*( 3) F 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 5) F 1 s( 7.92%)p11.63( 92.07%)d 0.00( 0.01%) 16. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00( 34.33%)d 1.91( 65.67%) 18. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 19. (0.00000) RY*( 9) F 1 s( 0.02%)p 0.08( 0.00%)d99.99( 99.97%) 20. (0.00000) RY*(10) F 1 s( 28.28%)p 0.10( 2.72%)d 2.44( 69.00%) 21. (0.00082) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 22. (0.00063) RY*( 2) H 2 s(100.00%) 0.0004 1.0000 0.0000 0.0000 0.0000 23. (0.00060) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 24. (0.00038) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00006) RY*( 1) F 3 s( 0.00%)p 1.00( 65.70%)d 0.52( 34.30%) 26. (0.00003) RY*( 2) F 3 s( 63.79%)p 0.08( 5.28%)d 0.48( 30.93%) 27. (0.00000) RY*( 3) F 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 28. (0.00000) RY*( 4) F 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY*( 5) F 3 s( 7.92%)p11.63( 92.07%)d 0.00( 0.01%) 30. (0.00000) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 34.33%)d 1.91( 65.67%) 32. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 33. (0.00000) RY*( 9) F 3 s( 0.02%)p 0.08( 0.00%)d99.99( 99.97%) 34. (0.00000) RY*(10) F 3 s( 28.28%)p 0.10( 2.72%)d 2.44( 69.00%) 35. (0.00000) BD*( 1) F 1 - F 3 ( 50.00%) 0.7071* F 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) ( 50.00%) -0.7071* F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 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 ======================================================================================== 1. BD ( 1) F 1 - F 3 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 4. LP ( 1) F 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) F 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 180.0 0.0 -- -- -- -- 8. LP ( 1) F 3 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 2) F 3 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 3) F 3 -- -- 0.0 0.0 -- -- -- -- The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 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 6. LP ( 3) F 1 / 20. RY*( 10) F 1 0.31 3.41 0.044 10. LP ( 3) F 3 / 34. RY*( 10) F 3 0.31 3.41 0.044 from unit 1 to unit 2 1. BD ( 1) F 1 - F 3 / 23. RY*( 3) H 2 0.98 2.62 0.064 2. CR ( 1) F 1 / 7. LP*( 1) H 2 2.64 24.58 0.366 2. CR ( 1) F 1 / 22. RY*( 2) H 2 0.14 25.20 0.075 3. CR ( 1) F 3 / 7. LP*( 1) H 2 2.64 24.58 0.366 3. CR ( 1) F 3 / 22. RY*( 2) H 2 0.14 25.20 0.075 4. LP ( 1) F 1 / 24. RY*( 4) H 2 0.27 2.67 0.034 5. LP ( 2) F 1 / 7. LP*( 1) H 2 7.39 1.08 0.129 5. LP ( 2) F 1 / 22. RY*( 2) H 2 0.39 1.71 0.033 6. LP ( 3) F 1 / 7. LP*( 1) H 2 103.48 0.67 0.354 6. LP ( 3) F 1 / 21. RY*( 1) H 2 0.93 4.05 0.082 6. LP ( 3) F 1 / 22. RY*( 2) H 2 1.70 1.30 0.063 8. LP ( 1) F 3 / 24. RY*( 4) H 2 0.27 2.67 0.034 9. LP ( 2) F 3 / 7. LP*( 1) H 2 7.39 1.08 0.129 9. LP ( 2) F 3 / 22. RY*( 2) H 2 0.39 1.71 0.033 10. LP ( 3) F 3 / 7. LP*( 1) H 2 103.48 0.67 0.354 10. LP ( 3) F 3 / 21. RY*( 1) H 2 0.93 4.05 0.082 10. LP ( 3) F 3 / 22. RY*( 2) H 2 1.70 1.30 0.063 from unit 2 to unit 1 7. LP*( 1) H 2 / 12. RY*( 2) F 1 0.53 2.86 0.103 7. LP*( 1) H 2 / 13. RY*( 3) F 1 0.03 1.57 0.018 7. LP*( 1) H 2 / 15. RY*( 5) F 1 0.04 1.95 0.024 7. LP*( 1) H 2 / 20. RY*( 10) F 1 0.31 2.73 0.077 7. LP*( 1) H 2 / 26. RY*( 2) F 3 0.53 2.86 0.103 7. LP*( 1) H 2 / 27. RY*( 3) F 3 0.03 1.57 0.018 7. LP*( 1) H 2 / 29. RY*( 5) F 3 0.04 1.95 0.024 7. LP*( 1) H 2 / 34. RY*( 10) F 3 0.31 2.73 0.077 within unit 2 7. LP*( 1) H 2 / 22. RY*( 2) H 2 8.12 0.63 0.188 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2) 1. BD ( 1) F 1 - F 3 0.99940 -0.36870 23(r) 2. CR ( 1) F 1 1.00000 -24.54856 7(r),22(r) 3. CR ( 1) F 3 1.00000 -24.54856 7(r),22(r) 4. LP ( 1) F 1 0.99975 -0.42049 24(r) 5. LP ( 2) F 1 0.99968 -1.05685 7(r),22(r) 6. LP ( 3) F 1 0.88482 -0.64546 7(r),22(r),21(r),20(g) 8. LP ( 1) F 3 0.99975 -0.42049 24(r) 9. LP ( 2) F 3 0.99968 -1.05685 7(r),22(r) 10. LP ( 3) F 3 0.88482 -0.64546 7(r),22(r),21(r),34(g) 11. RY*( 1) F 1 0.00006 1.44058 12. RY*( 2) F 1 0.00003 2.88827 13. RY*( 3) F 1 0.00000 1.59372 14. RY*( 4) F 1 0.00000 1.18063 15. RY*( 5) F 1 0.00000 1.98134 16. RY*( 6) F 1 0.00000 1.82792 17. RY*( 7) F 1 0.00000 1.61483 18. RY*( 8) F 1 0.00000 1.89022 19. RY*( 9) F 1 0.00000 1.82949 20. RY*( 10) F 1 0.00000 2.76184 25. RY*( 1) F 3 0.00006 1.44058 26. RY*( 2) F 3 0.00003 2.88827 27. RY*( 3) F 3 0.00000 1.59372 28. RY*( 4) F 3 0.00000 1.18063 29. RY*( 5) F 3 0.00000 1.98134 30. RY*( 6) F 3 0.00000 1.82792 31. RY*( 7) F 3 0.00000 1.61483 32. RY*( 8) F 3 0.00000 1.89022 33. RY*( 9) F 3 0.00000 1.82949 34. RY*( 10) F 3 0.00000 2.76184 35. BD*( 1) F 1 - F 3 0.00000 -0.30570 ------------------------------- Total Lewis 8.76790 ( 99.9978%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00019 ( 0.0022%) ------------------------------- Total unit 1 8.76809 (100.0000%) Charge unit 1 0.23191 Molecular unit 2 (H) 7. LP*( 1) H 2 0.22949 0.02699 22(g),12(r),26(r),20(r) 34(r),15(r),29(r),13(r) 27(r) 21. RY*( 1) H 2 0.00082 3.40839 22. RY*( 2) H 2 0.00063 0.65374 23. RY*( 3) H 2 0.00060 2.24814 24. RY*( 4) H 2 0.00038 2.25347 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.22949 ( 98.9536%) Rydberg non-Lewis 0.00243 ( 1.0464%) ------------------------------- Total unit 2 0.23191 (100.0000%) Charge unit 2 0.26809 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 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 -0.016422305 2 1 0.000000000 0.000000000 0.000000000 3 9 0.000000000 0.000000000 0.016422305 ------------------------------------------------------------------- Cartesian Forces: Max 0.016422305 RMS 0.007741549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016422305 RMS 0.011612323 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 R2 A1 A2 R1 0.28657 R2 0.00000 0.28657 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.28657 0.28657 RFO step: Lambda=-1.87001985D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04025937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.57D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17425 -0.01642 0.00000 -0.05694 -0.05694 2.11731 R2 2.17425 -0.01642 0.00000 -0.05694 -0.05694 2.11731 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.016422 0.000450 NO RMS Force 0.011612 0.000300 NO Maximum Displacement 0.056935 0.001800 NO RMS Displacement 0.040259 0.001200 NO Predicted change in Energy=-9.410716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -4.720812 0.761421 -0.030129 2 1 0 -4.720812 0.761421 -1.150562 3 9 0 -4.720812 0.761421 -2.270995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 F 0.000000 2 H 1.120433 0.000000 3 F 2.240866 1.120433 0.000000 Stoichiometry F2H(2) Framework group D*H[O(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 1.120433 2 1 0 0.000000 0.000000 0.000000 3 9 0 0.000000 0.000000 -1.120433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.5949334 10.5949334 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 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 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 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 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 10 alpha electrons 9 beta electrons nuclear repulsion energy 27.6293751097 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 35 RedAO= T EigKep= 8.42D-03 NBF= 10 1 3 3 1 9 4 4 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 9 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ck2917\Desktop\1styearlab\ck2917_h2-_mo_optimisation.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: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIG) (PIU) (SGU) (PIG) Virtual (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG) (?A) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (SGU) (?A) (PIU) Virtual (SGG) (SGG) (SGG) (?B) (?B) (SGG) (SGG) (?B) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (?C) (?C) (PIU) (?C) (?C) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 ExpMin= 1.61D-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 and R2 ints in memory in symmetry-blocked form, NReq=1087757. 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(UB3LYP) = -200.133740076 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0062 = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7521, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 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 -0.001146445 2 1 0.000000000 0.000000000 0.000000000 3 9 0.000000000 0.000000000 0.001146445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146445 RMS 0.000540439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001146445 RMS 0.000810659 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-03 DEPred=-9.41D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.05D-02 DXNew= 5.0454D-01 2.4156D-01 Trust test= 1.10D+00 RLast= 8.05D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.27743 R2 -0.00913 0.27743 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.26830 0.28657 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.06726. Iteration 1 RMS(Cart)= 0.00270789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.44D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11731 -0.00115 -0.00383 0.00000 -0.00383 2.11348 R2 2.11731 -0.00115 -0.00383 0.00000 -0.00383 2.11348 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001146 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 0.003830 0.001800 NO RMS Displacement 0.002708 0.001200 NO Predicted change in Energy=-4.845966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -4.720812 0.761421 -0.032155 2 1 0 -4.720812 0.761421 -1.150562 3 9 0 -4.720812 0.761421 -2.268969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 F 0.000000 2 H 1.118407 0.000000 3 F 2.236813 1.118407 0.000000 Stoichiometry F2H(2) Framework group D*H[O(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 1.118407 2 1 0 0.000000 0.000000 0.000000 3 9 0 0.000000 0.000000 -1.118407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.6333633 10.6333633 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 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 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 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 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 10 alpha electrons 9 beta electrons nuclear repulsion energy 27.6794383286 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 35 RedAO= T EigKep= 8.39D-03 NBF= 10 1 3 3 1 9 4 4 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 9 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ck2917\Desktop\1styearlab\ck2917_h2-_mo_optimisation.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: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIG) (PIU) (SGU) (PIG) Virtual (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG) (?A) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (SGU) (?A) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (?B) (?B) (PIU) (?B) (?B) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1087757. 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(UB3LYP) = -200.133744469 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0062 = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7521, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 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 0.000001893 2 1 0.000000000 0.000000000 0.000000000 3 9 0.000000000 0.000000000 -0.000001893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001893 RMS 0.000001338 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.39D-06 DEPred=-4.85D-06 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 5.42D-03 DXNew= 5.0454D-01 1.6247D-02 Trust test= 9.07D-01 RLast= 5.42D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.29322 R2 0.00665 0.29322 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.28657 0.29986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.30375480D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.99835 0.00165 Iteration 1 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.45D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11348 0.00000 0.00001 0.00000 0.00001 2.11349 R2 2.11348 0.00000 0.00001 0.00000 0.00001 2.11349 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.194869D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1184 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1184 -DE/DX = 0.0 ! ! A1 L(1,2,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -4.720812 0.761421 -0.032155 2 1 0 -4.720812 0.761421 -1.150562 3 9 0 -4.720812 0.761421 -2.268969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 F 0.000000 2 H 1.118407 0.000000 3 F 2.236813 1.118407 0.000000 Stoichiometry F2H(2) Framework group D*H[O(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 1.118407 2 1 0 0.000000 0.000000 0.000000 3 9 0 0.000000 0.000000 -1.118407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.6333633 10.6333633 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIG) (PIU) (SGU) (PIG) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (?A) (?A) (?B) (?B) (PIG) (?A) (PIG) (?B) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (SGU) (PIG) (PIU) Virtual (PIG) (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (?A) (?A) (DLTU) (DLTU) (?A) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -24.74821 -24.74821 -1.23401 -1.18598 -0.59015 Alpha occ. eigenvalues -- -0.49332 -0.47498 -0.44838 -0.43300 -0.42873 Alpha virt. eigenvalues -- 0.18538 0.62162 0.95785 1.01421 1.04300 Alpha virt. eigenvalues -- 1.11383 1.16261 1.19267 1.35872 1.50426 Alpha virt. eigenvalues -- 1.52257 1.78966 1.79389 1.80188 1.80228 Alpha virt. eigenvalues -- 1.80690 1.82449 1.83149 1.97815 2.80469 Alpha virt. eigenvalues -- 2.81944 3.19833 3.47155 4.00438 4.31706 Beta occ. eigenvalues -- -24.73257 -24.73256 -1.19453 -1.14093 -0.57665 Beta occ. eigenvalues -- -0.43270 -0.41578 -0.41232 -0.37398 Beta virt. eigenvalues -- -0.30553 0.19296 0.62491 0.97032 1.05157 Beta virt. eigenvalues -- 1.06738 1.12359 1.20202 1.21752 1.36982 Beta virt. eigenvalues -- 1.52307 1.52430 1.82166 1.82262 1.83071 Beta virt. eigenvalues -- 1.83194 1.83391 1.83552 1.83564 1.98979 Beta virt. eigenvalues -- 2.81566 2.81964 3.21040 3.48964 4.00984 Beta virt. eigenvalues -- 4.33125 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.74821 -24.74821 -1.23401 -1.18598 -0.59015 1 1 F 1S 0.70204 0.70213 -0.16048 -0.17001 -0.04682 2 2S 0.01369 0.01410 0.36745 0.38737 0.09374 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 -0.00028 -0.00024 -0.05056 -0.02606 0.39519 6 3S 0.01209 0.01037 0.32844 0.36632 0.17947 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 -0.00004 0.00020 -0.02609 -0.01329 0.24545 10 4XX -0.00599 -0.00568 0.00559 0.00464 -0.00237 11 4YY -0.00593 -0.00562 0.01439 0.01399 0.00049 12 4ZZ -0.00630 -0.00597 0.01658 0.00764 -0.02705 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 H 1S 0.00078 0.00000 0.10145 0.00000 -0.23816 17 2S -0.00185 0.00000 0.01645 0.00000 -0.10927 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00077 0.00000 0.02279 0.00000 21 3 F 1S 0.70204 -0.70213 -0.16048 0.17001 -0.04682 22 2S 0.01369 -0.01410 0.36745 -0.38737 0.09374 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00028 -0.00024 0.05056 -0.02606 -0.39519 26 3S 0.01209 -0.01037 0.32844 -0.36632 0.17947 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00004 0.00020 0.02609 -0.01329 -0.24545 30 4XX -0.00599 0.00568 0.00559 -0.00464 -0.00237 31 4YY -0.00593 0.00562 0.01439 -0.01399 0.00049 32 4ZZ -0.00630 0.00597 0.01658 -0.00764 -0.02705 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIG)--O (PIU)--O (SGU)--O (PIG)--O Eigenvalues -- -0.49332 -0.47498 -0.44838 -0.43300 -0.42873 1 1 F 1S 0.00000 0.00000 0.00000 -0.00760 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00452 0.00000 3 2PX 0.00000 0.00000 0.47101 0.00000 0.48559 4 2PY 0.47826 0.49194 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.49575 0.00000 6 3S 0.00000 0.00000 0.00000 0.05455 0.00000 7 3PX 0.00000 0.00000 0.33373 0.00000 0.33059 8 3PY 0.32612 0.32315 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.32526 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.00691 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.00633 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.01739 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01393 0.00000 -0.00931 15 4YZ -0.01371 -0.00937 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.01905 0.00000 0.00000 19 3PY 0.01723 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.03751 0.00000 21 3 F 1S 0.00000 0.00000 0.00000 0.00760 0.00000 22 2S 0.00000 0.00000 0.00000 0.00452 0.00000 23 2PX 0.00000 0.00000 0.47101 0.00000 -0.48559 24 2PY 0.47826 -0.49194 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.49575 0.00000 26 3S 0.00000 0.00000 0.00000 -0.05455 0.00000 27 3PX 0.00000 0.00000 0.33373 0.00000 -0.33059 28 3PY 0.32612 -0.32315 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.32526 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00691 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00633 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.01739 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.01393 0.00000 -0.00931 35 4YZ 0.01371 -0.00937 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.18538 0.62162 0.95785 1.01421 1.04300 1 1 F 1S 0.07564 0.00290 -0.05956 0.00000 0.00000 2 2S -0.14916 0.12465 -1.22197 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.63638 4 2PY 0.00000 0.00000 0.00000 -0.63271 0.00000 5 2PZ 0.24807 -0.34078 -0.27509 0.00000 0.00000 6 3S -0.68274 -0.48287 2.33770 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.66017 8 3PY 0.00000 0.00000 0.00000 0.66699 0.00000 9 3PZ 0.40265 0.19482 0.30414 0.00000 0.00000 10 4XX 0.02076 0.10720 -0.53632 0.00000 0.00000 11 4YY 0.01854 0.11381 -0.53394 0.00000 0.00000 12 4ZZ 0.01075 -0.12724 -0.62009 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 -0.09909 15 4YZ 0.00000 0.00000 0.00000 -0.09671 0.00000 16 2 H 1S 0.19156 -0.97391 0.00000 0.00000 0.00000 17 2S 1.66169 1.27588 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.15135 19 3PY 0.00000 0.00000 0.00000 0.14492 0.00000 20 3PZ 0.00000 0.00000 0.08687 0.00000 0.00000 21 3 F 1S 0.07564 0.00290 0.05956 0.00000 0.00000 22 2S -0.14916 0.12465 1.22197 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 -0.63638 24 2PY 0.00000 0.00000 0.00000 -0.63271 0.00000 25 2PZ -0.24807 0.34078 -0.27509 0.00000 0.00000 26 3S -0.68274 -0.48287 -2.33770 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.66017 28 3PY 0.00000 0.00000 0.00000 0.66699 0.00000 29 3PZ -0.40265 -0.19482 0.30414 0.00000 0.00000 30 4XX 0.02076 0.10720 0.53632 0.00000 0.00000 31 4YY 0.01854 0.11381 0.53394 0.00000 0.00000 32 4ZZ 0.01075 -0.12724 0.62009 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.09909 35 4YZ 0.00000 0.00000 0.00000 0.09671 0.00000 16 17 18 19 20 (SGG)--V (PIG)--V (PIG)--V (SGU)--V (PIU)--V Eigenvalues -- 1.11383 1.16261 1.19267 1.35872 1.50426 1 1 F 1S -0.04542 0.00000 0.00000 -0.02873 0.00000 2 2S -0.85606 0.00000 0.00000 -0.60594 0.00000 3 2PX 0.00000 0.00000 -0.65951 0.00000 0.00000 4 2PY 0.00000 -0.65486 0.00000 0.00000 -0.17119 5 2PZ -0.48290 0.00000 0.00000 0.53294 0.00000 6 3S 1.79837 0.00000 0.00000 1.16481 0.00000 7 3PX 0.00000 0.00000 0.76799 0.00000 0.00000 8 3PY 0.00000 0.77122 0.00000 0.00000 0.29203 9 3PZ 0.52816 0.00000 0.00000 -0.87311 0.00000 10 4XX -0.41826 0.00000 0.00000 -0.13444 0.00000 11 4YY -0.42172 0.00000 0.00000 -0.11473 0.00000 12 4ZZ -0.29537 0.00000 0.00000 -0.37830 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.03390 0.00000 0.00000 15 4YZ 0.00000 0.03282 0.00000 0.00000 0.50706 16 2 H 1S 0.41541 0.00000 0.00000 0.00000 0.00000 17 2S -0.63063 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.45287 20 3PZ 0.00000 0.00000 0.00000 -0.25703 0.00000 21 3 F 1S -0.04542 0.00000 0.00000 0.02873 0.00000 22 2S -0.85606 0.00000 0.00000 0.60594 0.00000 23 2PX 0.00000 0.00000 0.65951 0.00000 0.00000 24 2PY 0.00000 0.65486 0.00000 0.00000 -0.17119 25 2PZ 0.48290 0.00000 0.00000 0.53294 0.00000 26 3S 1.79837 0.00000 0.00000 -1.16481 0.00000 27 3PX 0.00000 0.00000 -0.76799 0.00000 0.00000 28 3PY 0.00000 -0.77122 0.00000 0.00000 0.29203 29 3PZ -0.52816 0.00000 0.00000 -0.87311 0.00000 30 4XX -0.41826 0.00000 0.00000 0.13444 0.00000 31 4YY -0.42172 0.00000 0.00000 0.11473 0.00000 32 4ZZ -0.29537 0.00000 0.00000 0.37830 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.03390 0.00000 0.00000 35 4YZ 0.00000 0.03282 0.00000 0.00000 -0.50706 21 22 23 24 25 (PIU)--V V V V V Eigenvalues -- 1.52257 1.78966 1.79389 1.80188 1.80228 1 1 F 1S 0.00000 -0.01864 0.00000 0.00252 0.00000 2 2S 0.00000 -0.43517 0.00000 0.03412 0.00000 3 2PX -0.17742 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.09588 0.00000 -0.02597 0.00000 6 3S 0.00000 0.97340 0.00000 -0.06961 0.00000 7 3PX 0.29878 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.26118 0.00000 0.03799 0.00000 10 4XX 0.00000 -0.63479 0.00000 -0.58056 0.00000 11 4YY 0.00000 0.50932 0.00000 0.64227 0.00000 12 4ZZ 0.00000 -0.28235 0.00000 -0.02303 0.00000 13 4XY 0.00000 0.00000 0.70683 0.00000 0.70739 14 4XZ 0.50245 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00753 0.00000 0.00000 0.00000 17 2S 0.00000 -0.67111 0.00000 0.00000 0.00000 18 3PX -0.45866 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 21 3 F 1S 0.00000 -0.01864 0.00000 -0.00252 0.00000 22 2S 0.00000 -0.43517 0.00000 -0.03412 0.00000 23 2PX -0.17742 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 -0.09588 0.00000 -0.02597 0.00000 26 3S 0.00000 0.97340 0.00000 0.06961 0.00000 27 3PX 0.29878 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.26118 0.00000 0.03799 0.00000 30 4XX 0.00000 -0.63479 0.00000 0.58056 0.00000 31 4YY 0.00000 0.50932 0.00000 -0.64227 0.00000 32 4ZZ 0.00000 -0.28235 0.00000 0.02303 0.00000 33 4XY 0.00000 0.00000 0.70683 0.00000 -0.70739 34 4XZ -0.50245 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V V (PIG)--V V (PIU)--V Eigenvalues -- 1.80690 1.82449 1.83149 1.97815 2.80469 1 1 F 1S 0.00000 -0.05709 0.00000 0.02612 0.00000 2 2S 0.00000 -1.14958 0.00000 -0.34820 0.00000 3 2PX 0.00000 0.00000 0.04892 0.00000 0.00000 4 2PY 0.04782 0.00000 0.00000 0.00000 0.08034 5 2PZ 0.00000 0.25509 0.00000 0.29214 0.00000 6 3S 0.00000 2.62639 0.00000 0.35041 0.00000 7 3PX 0.00000 0.00000 -0.05521 0.00000 0.00000 8 3PY -0.05426 0.00000 0.00000 0.00000 -0.24685 9 3PZ 0.00000 -0.70740 0.00000 -0.36105 0.00000 10 4XX 0.00000 0.03463 0.00000 -0.34252 0.00000 11 4YY 0.00000 -0.40087 0.00000 -0.26950 0.00000 12 4ZZ 0.00000 -0.75065 0.00000 0.60366 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.71023 0.00000 0.00000 15 4YZ 0.71028 0.00000 0.00000 0.00000 0.56188 16 2 H 1S 0.00000 -0.02054 0.00000 0.00000 0.00000 17 2S 0.00000 -1.78075 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 1.03072 20 3PZ 0.00000 0.00000 0.00000 0.12904 0.00000 21 3 F 1S 0.00000 -0.05709 0.00000 -0.02612 0.00000 22 2S 0.00000 -1.14958 0.00000 0.34820 0.00000 23 2PX 0.00000 0.00000 -0.04892 0.00000 0.00000 24 2PY -0.04782 0.00000 0.00000 0.00000 0.08034 25 2PZ 0.00000 -0.25509 0.00000 0.29214 0.00000 26 3S 0.00000 2.62639 0.00000 -0.35041 0.00000 27 3PX 0.00000 0.00000 0.05521 0.00000 0.00000 28 3PY 0.05426 0.00000 0.00000 0.00000 -0.24685 29 3PZ 0.00000 0.70740 0.00000 -0.36105 0.00000 30 4XX 0.00000 0.03463 0.00000 0.34252 0.00000 31 4YY 0.00000 -0.40087 0.00000 0.26950 0.00000 32 4ZZ 0.00000 -0.75065 0.00000 -0.60366 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.71023 0.00000 0.00000 35 4YZ 0.71028 0.00000 0.00000 0.00000 -0.56188 31 32 33 34 35 (PIU)--V (SGG)--V (SGU)--V (SGU)--V (SGG)--V Eigenvalues -- 2.81944 3.19833 3.47155 4.00438 4.31706 1 1 F 1S 0.00000 -0.04724 -0.36257 -0.11090 -0.50674 2 2S 0.00000 0.69146 -0.66314 -0.01335 -1.77033 3 2PX 0.08066 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.20155 0.07506 0.15181 0.24794 6 3S 0.00000 -1.02096 3.63880 0.71513 7.00966 7 3PX -0.24693 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.93845 -0.45433 0.69413 -1.08621 10 4XX 0.00000 0.19840 -1.55176 -0.22618 -2.15806 11 4YY 0.00000 0.19465 -1.54414 -0.22648 -2.15367 12 4ZZ 0.00000 -0.89510 -0.97901 -1.39263 -1.69558 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.56559 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 1.57828 0.00000 0.00000 -0.80972 17 2S 0.00000 0.87005 0.00000 0.00000 -2.54641 18 3PX 1.02719 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 -0.51431 1.86718 0.00000 21 3 F 1S 0.00000 -0.04724 0.36257 0.11090 -0.50674 22 2S 0.00000 0.69146 0.66314 0.01335 -1.77033 23 2PX 0.08066 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.20155 0.07506 0.15181 -0.24794 26 3S 0.00000 -1.02096 -3.63880 -0.71513 7.00966 27 3PX -0.24693 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 -0.93845 -0.45433 0.69413 1.08621 30 4XX 0.00000 0.19840 1.55176 0.22618 -2.15806 31 4YY 0.00000 0.19465 1.54414 0.22648 -2.15367 32 4ZZ 0.00000 -0.89510 0.97901 1.39263 -1.69558 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ -0.56559 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.73257 -24.73256 -1.19453 -1.14093 -0.57665 1 1 F 1S 0.70221 0.70228 -0.15867 -0.16947 -0.04958 2 2S 0.01353 0.01384 0.35828 0.37948 0.09718 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 -0.00029 -0.00025 -0.05348 -0.02620 0.38910 6 3S 0.01112 0.00977 0.33079 0.37684 0.19184 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 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0.76783 0.38079 0.38704 -0.00626 8 3PY 0.58087 0.36936 0.21151 0.15785 9 3PZ 0.66027 0.32888 0.33139 -0.00251 10 4XX 0.01006 0.00381 0.00625 -0.00243 11 4YY 0.01638 0.01215 0.00423 0.00791 12 4ZZ 0.02579 0.01140 0.01439 -0.00300 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00079 0.00039 0.00040 -0.00001 15 4YZ 0.00085 0.00037 0.00047 -0.00010 16 2 H 1S 0.37032 0.18138 0.18895 -0.00757 17 2S 0.10298 0.04871 0.05428 -0.00557 18 3PX 0.00833 0.00404 0.00429 -0.00024 19 3PY 0.00854 0.00358 0.00496 -0.00137 20 3PZ 0.05199 0.02550 0.02649 -0.00099 21 3 F 1S 1.99330 0.99659 0.99670 -0.00011 22 2S 0.97201 0.49182 0.48019 0.01163 23 2PX 1.22722 0.61680 0.61042 0.00638 24 2PY 0.91402 0.62848 0.28554 0.34294 25 2PZ 1.10556 0.55651 0.54904 0.00747 26 3S 0.95399 0.47105 0.48294 -0.01189 27 3PX 0.76783 0.38079 0.38704 -0.00626 28 3PY 0.58087 0.36936 0.21151 0.15785 29 3PZ 0.66027 0.32888 0.33139 -0.00251 30 4XX 0.01006 0.00381 0.00625 -0.00243 31 4YY 0.01638 0.01215 0.00423 0.00791 32 4ZZ 0.02579 0.01140 0.01439 -0.00300 33 4XY 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00079 0.00039 0.00040 -0.00001 35 4YZ 0.00085 0.00037 0.00047 -0.00010 Condensed to atoms (all electrons): 1 2 3 1 F 9.113375 0.148342 -0.032800 2 H 0.148342 0.245481 0.148342 3 F -0.032800 0.148342 9.113375 Atomic-Atomic Spin Densities. 1 2 3 1 F 0.516393 -0.003404 -0.005111 2 H -0.003404 -0.008946 -0.003404 3 F -0.005111 -0.003404 0.516393 Mulliken charges and spin densities: 1 2 1 F -0.228917 0.507877 2 H 0.457834 -0.015755 3 F -0.228917 0.507877 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 F -0.228917 0.507877 3 F 0.228917 0.492123 Electronic spatial extent (au): = 103.7268 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= -10.0480 YY= -9.2788 ZZ= -12.0451 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4093 YY= 1.1785 ZZ= -1.5878 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= -5.3226 YYYY= -4.7152 ZZZZ= -77.2551 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6729 XXZZ= -13.8019 YYZZ= -12.7262 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.767943832858D+01 E-N=-5.334348305169D+02 KE= 1.989020388641D+02 Symmetry AG KE= 8.681183880164D+01 Symmetry B1G KE= 8.353445127998D-36 Symmetry B2G KE= 6.688784570134D+00 Symmetry B3G KE= 3.417778618007D+00 Symmetry AU KE= 1.710470491103D-35 Symmetry B1U KE= 8.936004354352D+01 Symmetry B2U KE= 6.280906255082D+00 Symmetry B3U KE= 6.342687075768D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.748213 37.074126 2 (SGU)--O -24.748207 37.078317 3 (SGG)--O -1.234011 3.674571 4 (SGU)--O -1.185980 4.111485 5 (SGG)--O -0.590155 2.703282 6 (PIU)--O -0.493317 3.254812 7 (PIG)--O -0.474978 3.417779 8 (PIU)--O -0.448383 3.189109 9 (SGU)--O -0.433002 3.520938 10 (PIG)--O -0.428733 3.360120 11 (SGG)--V 0.185381 2.106294 12 (SGG)--V 0.621621 2.775329 13 (SGU)--V 0.957847 2.652518 14 (PIU)--V 1.014212 4.339132 15 (PIU)--V 1.042997 4.393290 16 (SGG)--V 1.113830 3.475117 17 (PIG)--V 1.162607 4.512700 18 (PIG)--V 1.192668 4.569646 19 (SGU)--V 1.358718 3.809979 20 (PIU)--V 1.504261 2.583925 21 (PIU)--V 1.522574 2.593938 22 V 1.789658 2.898733 23 V 1.793893 2.795502 24 V 1.801881 2.809215 25 V 1.802275 2.804505 26 (PIG)--V 1.806900 2.872153 27 V 1.824494 3.420209 28 (PIG)--V 1.831491 2.872866 29 V 1.978150 3.936047 30 (PIU)--V 2.804689 3.818922 31 (PIU)--V 2.819442 3.820453 32 (SGG)--V 3.198327 5.794076 33 (SGU)--V 3.471547 9.710208 34 (SGU)--V 4.004379 6.005338 35 (SGG)--V 4.317065 12.000066 Orbital energies and kinetic energies (beta): 1 2 1 (SGG)--O -24.732572 37.091976 2 (SGU)--O -24.732561 37.095390 3 (SGG)--O -1.194528 3.582376 4 (SGU)--O -1.140926 4.060899 5 (SGG)--O -0.576647 2.685508 6 (PIU)--O -0.432700 3.153578 7 (SGU)--O -0.415778 3.493015 8 (PIG)--O -0.412325 3.328665 9 (PIU)--O -0.373985 3.026094 10 (PIG)--V -0.305526 3.212506 11 (SGG)--V 0.192961 2.118897 12 (SGG)--V 0.624911 2.799515 13 (SGU)--V 0.970325 2.672230 14 (PIU)--V 1.051568 4.421131 15 (PIU)--V 1.067379 4.533683 16 (SGG)--V 1.123593 3.509651 17 (PIG)--V 1.202018 4.600725 18 (PIG)--V 1.217523 4.716547 19 (SGU)--V 1.369816 3.808988 20 (PIU)--V 1.523065 2.615191 21 (PIU)--V 1.524300 2.601014 22 V 1.821662 2.795502 23 V 1.822617 2.813580 24 (DLTU)--V 1.830709 2.804505 25 (DLTU)--V 1.831936 2.804620 26 V 1.833909 3.496945 27 (PIG)--V 1.835522 2.873242 28 (PIG)--V 1.835636 2.873579 29 (SGU)--V 1.989795 3.962233 30 (PIU)--V 2.815656 3.821822 31 (PIU)--V 2.819642 3.821068 32 (SGG)--V 3.210405 5.802804 33 (SGU)--V 3.489636 9.686061 34 (SGU)--V 4.009838 6.050610 35 (SGG)--V 4.331248 12.020549 Total kinetic energy from orbitals= 1.989020388641D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 F(19) 0.04733 199.15527 71.06355 66.43105 2 H(1) -0.00619 -27.69033 -9.88060 -9.23650 3 F(19) 0.04733 199.15527 71.06355 66.43105 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.552564 3.079204 -1.526640 2 Atom -0.089466 -0.061073 0.150539 3 Atom -1.552564 3.079204 -1.526640 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.5526 -779.737 -278.230 -260.092 1.0000 0.0000 0.0000 1 F(19) Bbb -1.5266 -766.718 -273.584 -255.750 0.0000 0.0000 1.0000 Bcc 3.0792 1546.455 551.814 515.842 0.0000 1.0000 0.0000 Baa -0.0895 -47.735 -17.033 -15.923 1.0000 0.0000 0.0000 2 H(1) Bbb -0.0611 -32.585 -11.627 -10.869 0.0000 1.0000 0.0000 Bcc 0.1505 80.320 28.660 26.792 0.0000 0.0000 1.0000 Baa -1.5526 -779.737 -278.230 -260.092 1.0000 0.0000 0.0000 3 F(19) Bbb -1.5266 -766.718 -273.584 -255.750 0.0000 0.0000 1.0000 Bcc 3.0792 1546.455 551.814 515.842 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- ******************************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: ck2917_h2-_mo_optimisation Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 2 F 1 S Val( 2S) 1.93843 3 F 1 S Ryd( 3S) 0.00006 4 F 1 S Ryd( 4S) 0.00003 5 F 1 px Val( 2p) 1.99878 6 F 1 px Ryd( 3p) 0.00011 7 F 1 py Val( 2p) 1.49816 8 F 1 py Ryd( 3p) 0.00070 9 F 1 pz Val( 2p) 1.83436 10 F 1 pz Ryd( 3p) 0.00008 11 F 1 dxy Ryd( 3d) 0.00000 12 F 1 dxz Ryd( 3d) 0.00072 13 F 1 dyz Ryd( 3d) 0.00068 14 F 1 dx2y2 Ryd( 3d) 0.00006 15 F 1 dz2 Ryd( 3d) 0.00152 16 H 2 S Val( 1S) 0.44807 17 H 2 S Ryd( 2S) 0.00123 18 H 2 px Ryd( 2p) 0.00079 19 H 2 py Ryd( 2p) 0.00092 20 H 2 pz Ryd( 2p) 0.00162 21 F 3 S Cor( 1S) 1.99999 22 F 3 S Val( 2S) 1.93843 23 F 3 S Ryd( 3S) 0.00006 24 F 3 S Ryd( 4S) 0.00003 25 F 3 px Val( 2p) 1.99878 26 F 3 px Ryd( 3p) 0.00011 27 F 3 py Val( 2p) 1.49816 28 F 3 py Ryd( 3p) 0.00070 29 F 3 pz Val( 2p) 1.83436 30 F 3 pz Ryd( 3p) 0.00008 31 F 3 dxy Ryd( 3d) 0.00000 32 F 3 dxz Ryd( 3d) 0.00072 33 F 3 dyz Ryd( 3d) 0.00068 34 F 3 dx2y2 Ryd( 3d) 0.00006 35 F 3 dz2 Ryd( 3d) 0.00152 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.27368 1.99999 7.26972 0.00397 9.27368 H 2 0.54736 0.00000 0.44807 0.00456 0.45264 F 3 -0.27368 1.99999 7.26972 0.00397 9.27368 ======================================================================= * Total * 0.00000 3.99998 14.98752 0.01250 19.00000 Natural Population -------------------------------------------------------- Core 3.99998 ( 99.9995% of 4) Valence 14.98752 ( 99.9168% of 15) Natural Minimal Basis 18.98750 ( 99.9342% of 19) Natural Rydberg Basis 0.01250 ( 0.0658% of 19) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.94)2p( 5.33) H 2 1S( 0.45) F 3 [core]2S( 1.94)2p( 5.33) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.00000 -24.55836 2 F 1 S Val( 2S) 0.97036 -1.32792 3 F 1 S Ryd( 4S) 0.00003 2.95047 4 F 1 S Ryd( 3S) 0.00001 2.27300 5 F 1 px Val( 2p) 0.99942 -0.43745 6 F 1 px Ryd( 3p) 0.00004 1.15564 7 F 1 py Val( 2p) 0.99938 -0.48294 8 F 1 py Ryd( 3p) 0.00015 1.12518 9 F 1 pz Val( 2p) 0.91882 -0.44081 10 F 1 pz Ryd( 3p) 0.00006 1.62718 11 F 1 dxy Ryd( 3d) 0.00000 1.79808 12 F 1 dxz Ryd( 3d) 0.00036 1.89793 13 F 1 dyz Ryd( 3d) 0.00034 1.87290 14 F 1 dx2y2 Ryd( 3d) 0.00006 1.79809 15 F 1 dz2 Ryd( 3d) 0.00075 2.43160 16 H 2 S Val( 1S) 0.21851 0.06978 17 H 2 S Ryd( 2S) 0.00057 0.63255 18 H 2 px Ryd( 2p) 0.00036 2.29983 19 H 2 py Ryd( 2p) 0.00026 2.29410 20 H 2 pz Ryd( 2p) 0.00073 3.47450 21 F 3 S Cor( 1S) 1.00000 -24.55836 22 F 3 S Val( 2S) 0.97036 -1.32792 23 F 3 S Ryd( 4S) 0.00003 2.95047 24 F 3 S Ryd( 3S) 0.00001 2.27300 25 F 3 px Val( 2p) 0.99942 -0.43745 26 F 3 px Ryd( 3p) 0.00004 1.15564 27 F 3 py Val( 2p) 0.99938 -0.48294 28 F 3 py Ryd( 3p) 0.00015 1.12518 29 F 3 pz Val( 2p) 0.91882 -0.44081 30 F 3 pz Ryd( 3p) 0.00006 1.62718 31 F 3 dxy Ryd( 3d) 0.00000 1.79808 32 F 3 dxz Ryd( 3d) 0.00036 1.89793 33 F 3 dyz Ryd( 3d) 0.00034 1.87290 34 F 3 dx2y2 Ryd( 3d) 0.00006 1.79809 35 F 3 dz2 Ryd( 3d) 0.00075 2.43160 WARNING: Population inversion found on atom F 1 Population inversion found on atom F 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.38978 1.00000 3.88798 0.00180 4.88978 H 2 0.27956 0.00000 0.21851 0.00193 0.22044 F 3 -0.38978 1.00000 3.88798 0.00180 4.88978 ======================================================================= * Total * -0.50000 1.99999 7.99448 0.00553 10.00000 Natural Population -------------------------------------------------------- Core 1.99999 ( 99.9995% of 2) Valence 7.99448 ( 99.9309% of 8) Natural Minimal Basis 9.99447 ( 99.9447% of 10) Natural Rydberg Basis 0.00553 ( 0.0553% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 0.97)2p( 2.92) H 2 1S( 0.22) F 3 [core]2S( 0.97)2p( 2.92) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 9.88888 0.11112 2 1 0 7 1 1 0.09 2(2) 0.90 9.88888 0.11112 2 1 0 7 1 1 0.09 3(1) 0.80 9.77926 0.22074 2 0 0 8 0 1 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99999 (100.000% of 2) Valence Lewis 7.77927 ( 97.241% of 8) ================== ============================ Total Lewis 9.77926 ( 97.793% of 10) ----------------------------------------------------- Valence non-Lewis 0.21851 ( 2.185% of 10) Rydberg non-Lewis 0.00223 ( 0.022% of 10) ================== ============================ Total non-Lewis 0.22074 ( 2.207% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) 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 2. (1.00000) CR ( 1) F 3 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. (0.99982) LP ( 1) F 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0107 0.0000 0.0000 0.0000 0.0000 -0.0180 0.0000 0.0000 4. (0.99975) LP ( 2) F 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0183 0.0000 0.0000 0.0000 5. (0.99971) LP ( 3) F 1 s( 73.23%)p 0.37( 26.75%)d 0.00( 0.02%) 0.0000 0.8558 0.0005 -0.0011 0.0000 0.0000 0.0000 0.0000 0.5172 -0.0051 0.0000 0.0000 0.0000 -0.0067 -0.0107 6. (0.89035) LP ( 4) F 1 s( 26.76%)p 2.73( 73.17%)d 0.00( 0.07%) 0.0000 0.5173 -0.0030 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.8554 0.0060 0.0000 0.0000 0.0000 -0.0037 0.0266 7. (0.21851) LP*( 1) H 2 s(100.00%) 1.0000 0.0006 0.0000 0.0000 0.0000 8. (0.99982) LP ( 1) F 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0107 0.0000 0.0000 0.0000 0.0000 0.0180 0.0000 0.0000 9. (0.99975) LP ( 2) F 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0183 0.0000 0.0000 0.0000 10. (0.99971) LP ( 3) F 3 s( 73.23%)p 0.37( 26.75%)d 0.00( 0.02%) 0.0000 0.8558 0.0005 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.5172 0.0051 0.0000 0.0000 0.0000 -0.0067 -0.0107 11. (0.89035) LP ( 4) F 3 s( 26.76%)p 2.73( 73.17%)d 0.00( 0.07%) 0.0000 0.5173 -0.0030 -0.0028 0.0000 0.0000 0.0000 0.0000 0.8554 -0.0060 0.0000 0.0000 0.0000 -0.0037 0.0266 12. (0.00006) RY*( 1) F 1 s( 0.00%)p 1.00( 64.72%)d 0.55( 35.28%) 13. (0.00005) RY*( 2) F 1 s( 0.00%)p 1.00( 64.47%)d 0.55( 35.53%) 14. (0.00003) RY*( 3) F 1 s( 68.99%)p 0.16( 10.85%)d 0.29( 20.15%) 15. (0.00000) RY*( 4) F 1 s( 99.95%)p 0.00( 0.02%)d 0.00( 0.03%) 16. (0.00000) RY*( 5) F 1 s( 13.48%)p 6.42( 86.52%)d 0.00( 0.00%) 17. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00( 35.32%)d 1.83( 64.68%) 19. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 35.56%)d 1.81( 64.44%) 20. (0.00000) RY*( 9) F 1 s( 0.07%)p 0.14( 0.01%)d99.99( 99.93%) 21. (0.00000) RY*(10) F 1 s( 17.52%)p 0.15( 2.68%)d 4.55( 79.80%) 22. (0.00073) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 23. (0.00057) RY*( 2) H 2 s(100.00%) -0.0006 1.0000 0.0000 0.0000 0.0000 24. (0.00036) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00026) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 26. (0.00006) RY*( 1) F 3 s( 0.00%)p 1.00( 64.72%)d 0.55( 35.28%) 27. (0.00005) RY*( 2) F 3 s( 0.00%)p 1.00( 64.47%)d 0.55( 35.53%) 28. (0.00003) RY*( 3) F 3 s( 68.99%)p 0.16( 10.85%)d 0.29( 20.15%) 29. (0.00000) RY*( 4) F 3 s( 99.95%)p 0.00( 0.02%)d 0.00( 0.03%) 30. (0.00000) RY*( 5) F 3 s( 13.48%)p 6.42( 86.52%)d 0.00( 0.00%) 31. (0.00000) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 35.32%)d 1.83( 64.68%) 33. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 35.56%)d 1.81( 64.44%) 34. (0.00000) RY*( 9) F 3 s( 0.07%)p 0.14( 0.01%)d99.99( 99.93%) 35. (0.00000) RY*(10) F 3 s( 17.52%)p 0.15( 2.68%)d 4.55( 79.80%) 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 ======================================================================================== 3. LP ( 1) F 1 -- -- 90.0 90.0 -- -- -- -- 4. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 3) F 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 4) F 1 -- -- 180.0 0.0 -- -- -- -- 8. LP ( 1) F 3 -- -- 90.0 90.0 -- -- -- -- 9. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3) F 3 -- -- 180.0 0.0 -- -- -- -- 11. LP ( 4) F 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 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 6. LP ( 4) F 1 / 21. RY*( 10) F 1 0.51 3.25 0.055 from unit 1 to unit 2 1. CR ( 1) F 1 / 7. LP*( 1) H 2 2.94 24.63 0.384 1. CR ( 1) F 1 / 23. RY*( 2) H 2 0.15 25.19 0.077 3. LP ( 1) F 1 / 25. RY*( 4) H 2 0.19 2.78 0.029 4. LP ( 2) F 1 / 24. RY*( 3) H 2 0.26 2.74 0.034 5. LP ( 3) F 1 / 7. LP*( 1) H 2 7.43 1.15 0.132 5. LP ( 3) F 1 / 23. RY*( 2) H 2 0.37 1.72 0.032 6. LP ( 4) F 1 / 7. LP*( 1) H 2 105.78 0.75 0.378 6. LP ( 4) F 1 / 22. RY*( 1) H 2 0.85 4.16 0.079 6. LP ( 4) F 1 / 23. RY*( 2) H 2 2.00 1.32 0.069 from unit 1 to unit 3 3. LP ( 1) F 1 / 27. RY*( 2) F 3 0.03 1.90 0.009 4. LP ( 2) F 1 / 26. RY*( 1) F 3 0.03 1.89 0.009 6. LP ( 4) F 1 / 29. RY*( 4) F 3 0.03 2.31 0.012 6. LP ( 4) F 1 / 35. RY*( 10) F 3 0.22 3.25 0.036 from unit 2 to unit 1 7. LP*( 1) H 2 / 14. RY*( 3) F 1 0.39 2.74 0.088 7. LP*( 1) H 2 / 15. RY*( 4) F 1 0.03 1.56 0.019 7. LP*( 1) H 2 / 16. RY*( 5) F 1 0.08 2.20 0.036 7. LP*( 1) H 2 / 21. RY*( 10) F 1 0.70 2.50 0.113 within unit 2 7. LP*( 1) H 2 / 23. RY*( 2) H 2 10.79 0.56 0.210 from unit 2 to unit 3 7. LP*( 1) H 2 / 28. RY*( 3) F 3 0.39 2.74 0.088 7. LP*( 1) H 2 / 29. RY*( 4) F 3 0.03 1.56 0.019 7. LP*( 1) H 2 / 30. RY*( 5) F 3 0.08 2.20 0.036 7. LP*( 1) H 2 / 35. RY*( 10) F 3 0.70 2.50 0.113 from unit 3 to unit 1 8. LP ( 1) F 3 / 13. RY*( 2) F 1 0.03 1.90 0.009 9. LP ( 2) F 3 / 12. RY*( 1) F 1 0.03 1.89 0.009 11. LP ( 4) F 3 / 15. RY*( 4) F 1 0.03 2.31 0.012 11. LP ( 4) F 3 / 21. RY*( 10) F 1 0.22 3.25 0.036 from unit 3 to unit 2 2. CR ( 1) F 3 / 7. LP*( 1) H 2 2.94 24.63 0.384 2. CR ( 1) F 3 / 23. RY*( 2) H 2 0.15 25.19 0.077 8. LP ( 1) F 3 / 25. RY*( 4) H 2 0.19 2.78 0.029 9. LP ( 2) F 3 / 24. RY*( 3) H 2 0.26 2.74 0.034 10. LP ( 3) F 3 / 7. LP*( 1) H 2 7.43 1.15 0.132 10. LP ( 3) F 3 / 23. RY*( 2) H 2 0.37 1.72 0.032 11. LP ( 4) F 3 / 7. LP*( 1) H 2 105.78 0.75 0.378 11. LP ( 4) F 3 / 22. RY*( 1) H 2 0.85 4.16 0.079 11. LP ( 4) F 3 / 23. RY*( 2) H 2 2.00 1.32 0.069 within unit 3 11. LP ( 4) F 3 / 35. RY*( 10) F 3 0.51 3.25 0.055 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F) 1. CR ( 1) F 1 1.00000 -24.55848 7(r),23(r) 3. LP ( 1) F 1 0.99982 -0.48376 25(r),27(r) 4. LP ( 2) F 1 0.99975 -0.43803 24(r),26(r) 5. LP ( 3) F 1 0.99971 -1.08397 7(r),23(r) 6. LP ( 4) F 1 0.89035 -0.68383 7(r),23(r),22(r),21(g),35(r) 29(r) 12. RY*( 1) F 1 0.00006 1.44823 13. RY*( 2) F 1 0.00005 1.42091 14. RY*( 3) F 1 0.00003 2.81276 15. RY*( 4) F 1 0.00000 1.63083 16. RY*( 5) F 1 0.00000 2.26980 17. RY*( 6) F 1 0.00000 1.79808 18. RY*( 7) F 1 0.00000 1.60591 19. RY*( 8) F 1 0.00000 1.57799 20. RY*( 9) F 1 0.00000 1.79986 21. RY*( 10) F 1 0.00000 2.56628 ------------------------------- Total Lewis 4.88963 ( 99.9969%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00015 ( 0.0031%) ------------------------------- Total unit 1 4.88978 (100.0000%) Charge unit 1 -0.38978 Molecular unit 2 (H) 7. LP*( 1) H 2 0.21851 0.07004 23(g),21(r),35(r),14(r) 28(r),16(r),30(r),15(r) 29(r) 22. RY*( 1) H 2 0.00073 3.47450 23. RY*( 2) H 2 0.00057 0.63230 24. RY*( 3) H 2 0.00036 2.29983 25. RY*( 4) H 2 0.00026 2.29410 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.21851 ( 99.1258%) Rydberg non-Lewis 0.00193 ( 0.8742%) ------------------------------- Total unit 2 0.22044 (100.0000%) Charge unit 2 0.27956 Molecular unit 3 (F) 2. CR ( 1) F 3 1.00000 -24.55848 7(r),23(r) 8. LP ( 1) F 3 0.99982 -0.48376 25(r),13(r) 9. LP ( 2) F 3 0.99975 -0.43803 24(r),12(r) 10. LP ( 3) F 3 0.99971 -1.08397 7(r),23(r) 11. LP ( 4) F 3 0.89035 -0.68383 7(r),23(r),22(r),35(g),21(r) 15(r) 26. RY*( 1) F 3 0.00006 1.44823 27. RY*( 2) F 3 0.00005 1.42091 28. RY*( 3) F 3 0.00003 2.81276 29. RY*( 4) F 3 0.00000 1.63083 30. RY*( 5) F 3 0.00000 2.26980 31. RY*( 6) F 3 0.00000 1.79808 32. RY*( 7) F 3 0.00000 1.60591 33. RY*( 8) F 3 0.00000 1.57799 34. RY*( 9) F 3 0.00000 1.79986 35. RY*( 10) F 3 0.00000 2.56628 ------------------------------- Total Lewis 4.88963 ( 99.9969%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00015 ( 0.0031%) ------------------------------- Total unit 3 4.88978 (100.0000%) Charge unit 3 -0.38978 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.00000 -24.54413 2 F 1 S Val( 2S) 0.96807 -1.28005 3 F 1 S Ryd( 4S) 0.00003 2.95825 4 F 1 S Ryd( 3S) 0.00002 2.29692 5 F 1 px Val( 2p) 0.99935 -0.42133 6 F 1 px Ryd( 3p) 0.00007 1.16508 7 F 1 py Val( 2p) 0.49878 -0.33745 8 F 1 py Ryd( 3p) 0.00055 1.18027 9 F 1 pz Val( 2p) 0.91554 -0.42316 10 F 1 pz Ryd( 3p) 0.00002 1.63636 11 F 1 dxy Ryd( 3d) 0.00000 1.82619 12 F 1 dxz Ryd( 3d) 0.00036 1.90213 13 F 1 dyz Ryd( 3d) 0.00034 1.90180 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.82742 15 F 1 dz2 Ryd( 3d) 0.00077 2.44521 16 H 2 S Val( 1S) 0.22956 0.06607 17 H 2 S Ryd( 2S) 0.00066 0.63409 18 H 2 px Ryd( 2p) 0.00043 2.29627 19 H 2 py Ryd( 2p) 0.00067 2.29053 20 H 2 pz Ryd( 2p) 0.00089 3.47416 21 F 3 S Cor( 1S) 1.00000 -24.54413 22 F 3 S Val( 2S) 0.96807 -1.28005 23 F 3 S Ryd( 4S) 0.00003 2.95825 24 F 3 S Ryd( 3S) 0.00002 2.29692 25 F 3 px Val( 2p) 0.99935 -0.42133 26 F 3 px Ryd( 3p) 0.00007 1.16508 27 F 3 py Val( 2p) 0.49878 -0.33745 28 F 3 py Ryd( 3p) 0.00055 1.18027 29 F 3 pz Val( 2p) 0.91554 -0.42316 30 F 3 pz Ryd( 3p) 0.00002 1.63636 31 F 3 dxy Ryd( 3d) 0.00000 1.82619 32 F 3 dxz Ryd( 3d) 0.00036 1.90213 33 F 3 dyz Ryd( 3d) 0.00034 1.90180 34 F 3 dx2y2 Ryd( 3d) 0.00000 1.82742 35 F 3 dz2 Ryd( 3d) 0.00077 2.44521 WARNING: Population inversion found on atom F 1 Population inversion found on atom F 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.11610 1.00000 3.38174 0.00217 4.38390 H 2 0.26780 0.00000 0.22956 0.00264 0.23220 F 3 0.11610 1.00000 3.38174 0.00217 4.38390 ======================================================================= * Total * 0.50000 1.99999 6.99304 0.00697 9.00000 Natural Population -------------------------------------------------------- Core 1.99999 ( 99.9995% of 2) Valence 6.99304 ( 99.9006% of 7) Natural Minimal Basis 8.99303 ( 99.9226% of 9) Natural Rydberg Basis 0.00697 ( 0.0774% of 9) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 0.97)2p( 2.41) H 2 1S( 0.23) F 3 [core]2S( 0.97)2p( 2.41) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 8.88280 0.11720 2 2 0 5 1 0 0.09 2(2) 0.90 8.88280 0.11720 2 2 0 5 1 0 0.09 3(1) 0.80 8.76758 0.23242 2 1 0 6 0 0 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99999 (100.000% of 2) Valence Lewis 6.76759 ( 96.680% of 7) ================== ============================ Total Lewis 8.76758 ( 97.418% of 9) ----------------------------------------------------- Valence non-Lewis 0.22956 ( 2.551% of 9) Rydberg non-Lewis 0.00286 ( 0.032% of 9) ================== ============================ Total non-Lewis 0.23242 ( 2.582% of 9) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99933) BD ( 1) F 1 - F 3 ( 50.00%) 0.7071* F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0332 0.0000 0.0000 0.0000 0.0000 -0.0260 0.0000 0.0000 ( 50.00%) 0.7071* F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0332 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 2. (1.00000) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99972) LP ( 1) F 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0183 0.0000 0.0000 0.0000 5. (0.99967) LP ( 2) F 1 s( 72.58%)p 0.38( 27.41%)d 0.00( 0.00%) 0.0000 0.8520 0.0028 0.0034 0.0000 0.0000 0.0000 0.0000 0.5236 -0.0015 0.0000 0.0000 0.0000 0.0016 -0.0065 6. (0.88475) LP ( 3) F 1 s( 27.41%)p 2.65( 72.51%)d 0.00( 0.08%) 0.0001 0.5235 -0.0030 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.8515 0.0036 0.0000 0.0000 0.0000 0.0009 0.0285 7. (0.22956) LP*( 1) H 2 s(100.00%) 1.0000 -0.0006 0.0000 0.0000 0.0000 8. (0.99972) LP ( 1) F 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0183 0.0000 0.0000 0.0000 9. (0.99967) LP ( 2) F 3 s( 72.58%)p 0.38( 27.41%)d 0.00( 0.00%) 0.0000 0.8520 0.0028 0.0034 0.0000 0.0000 0.0000 0.0000 -0.5236 0.0015 0.0000 0.0000 0.0000 0.0016 -0.0065 10. (0.88475) LP ( 3) F 3 s( 27.41%)p 2.65( 72.51%)d 0.00( 0.08%) 0.0001 0.5235 -0.0030 -0.0013 0.0000 0.0000 0.0000 0.0000 0.8515 -0.0036 0.0000 0.0000 0.0000 0.0009 0.0285 11. (0.00007) RY*( 1) F 1 s( 0.00%)p 1.00( 64.65%)d 0.55( 35.35%) 12. (0.00004) RY*( 2) F 1 s( 66.92%)p 0.20( 13.47%)d 0.29( 19.61%) 13. (0.00000) RY*( 3) F 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 5) F 1 s( 16.94%)p 4.90( 83.06%)d 0.00( 0.00%) 16. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00( 35.38%)d 1.83( 64.62%) 18. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 19. (0.00000) RY*( 9) F 1 s( 0.03%)p 0.20( 0.01%)d99.99( 99.96%) 20. (0.00000) RY*(10) F 1 s( 16.12%)p 0.22( 3.54%)d 4.99( 80.34%) 21. (0.00089) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 22. (0.00067) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 23. (0.00065) RY*( 3) H 2 s(100.00%) 0.0006 1.0000 0.0000 0.0000 0.0000 24. (0.00043) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00007) RY*( 1) F 3 s( 0.00%)p 1.00( 64.65%)d 0.55( 35.35%) 26. (0.00004) RY*( 2) F 3 s( 66.92%)p 0.20( 13.47%)d 0.29( 19.61%) 27. (0.00000) RY*( 3) F 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 28. (0.00000) RY*( 4) F 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY*( 5) F 3 s( 16.94%)p 4.90( 83.06%)d 0.00( 0.00%) 30. (0.00000) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 35.38%)d 1.83( 64.62%) 32. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 33. (0.00000) RY*( 9) F 3 s( 0.03%)p 0.20( 0.01%)d99.99( 99.96%) 34. (0.00000) RY*(10) F 3 s( 16.12%)p 0.22( 3.54%)d 4.99( 80.34%) 35. (0.00000) BD*( 1) F 1 - F 3 ( 50.00%) 0.7071* F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 50.00%) -0.7071* F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) F 1 - F 3 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 4. LP ( 1) F 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) F 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 180.0 0.0 -- -- -- -- 8. LP ( 1) F 3 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 2) F 3 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 3) F 3 -- -- 0.0 0.0 -- -- -- -- The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 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 6. LP ( 3) F 1 / 20. RY*( 10) F 1 0.53 3.31 0.056 10. LP ( 3) F 3 / 34. RY*( 10) F 3 0.53 3.31 0.056 from unit 1 to unit 2 1. BD ( 1) F 1 - F 3 / 22. RY*( 2) H 2 1.12 2.66 0.069 2. CR ( 1) F 1 / 7. LP*( 1) H 2 2.91 24.61 0.385 2. CR ( 1) F 1 / 23. RY*( 3) H 2 0.15 25.18 0.078 3. CR ( 1) F 3 / 7. LP*( 1) H 2 2.91 24.61 0.385 3. CR ( 1) F 3 / 23. RY*( 3) H 2 0.15 25.18 0.078 4. LP ( 1) F 1 / 24. RY*( 4) H 2 0.31 2.72 0.036 5. LP ( 2) F 1 / 7. LP*( 1) H 2 7.44 1.11 0.130 5. LP ( 2) F 1 / 23. RY*( 3) H 2 0.41 1.67 0.033 6. LP ( 3) F 1 / 7. LP*( 1) H 2 112.23 0.73 0.383 6. LP ( 3) F 1 / 21. RY*( 1) H 2 1.02 4.14 0.087 6. LP ( 3) F 1 / 23. RY*( 3) H 2 2.09 1.30 0.070 8. LP ( 1) F 3 / 24. RY*( 4) H 2 0.31 2.72 0.036 9. LP ( 2) F 3 / 7. LP*( 1) H 2 7.44 1.11 0.130 9. LP ( 2) F 3 / 23. RY*( 3) H 2 0.41 1.67 0.033 10. LP ( 3) F 3 / 7. LP*( 1) H 2 112.23 0.73 0.383 10. LP ( 3) F 3 / 21. RY*( 1) H 2 1.02 4.14 0.087 10. LP ( 3) F 3 / 23. RY*( 3) H 2 2.09 1.30 0.070 from unit 2 to unit 1 7. LP*( 1) H 2 / 12. RY*( 2) F 1 0.43 2.71 0.090 7. LP*( 1) H 2 / 13. RY*( 3) F 1 0.03 1.52 0.018 7. LP*( 1) H 2 / 15. RY*( 5) F 1 0.08 2.26 0.036 7. LP*( 1) H 2 / 20. RY*( 10) F 1 0.67 2.58 0.109 7. LP*( 1) H 2 / 26. RY*( 2) F 3 0.43 2.71 0.090 7. LP*( 1) H 2 / 27. RY*( 3) F 3 0.03 1.52 0.018 7. LP*( 1) H 2 / 29. RY*( 5) F 3 0.08 2.26 0.036 7. LP*( 1) H 2 / 34. RY*( 10) F 3 0.67 2.58 0.109 within unit 2 7. LP*( 1) H 2 / 23. RY*( 3) H 2 10.77 0.57 0.206 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2) 1. BD ( 1) F 1 - F 3 0.99933 -0.37221 22(r) 2. CR ( 1) F 1 1.00000 -24.54404 7(r),23(r) 3. CR ( 1) F 3 1.00000 -24.54404 7(r),23(r) 4. LP ( 1) F 1 0.99972 -0.42190 24(r) 5. LP ( 2) F 1 0.99967 -1.04050 7(r),23(r) 6. LP ( 3) F 1 0.88475 -0.66164 7(r),23(r),21(r),20(g) 8. LP ( 1) F 3 0.99972 -0.42190 24(r) 9. LP ( 2) F 3 0.99967 -1.04050 7(r),23(r) 10. LP ( 3) F 3 0.88475 -0.66164 7(r),23(r),21(r),34(g) 11. RY*( 1) F 1 0.00007 1.45658 12. RY*( 2) F 1 0.00004 2.77460 13. RY*( 3) F 1 0.00000 1.58655 14. RY*( 4) F 1 0.00000 1.18094 15. RY*( 5) F 1 0.00000 2.32976 16. RY*( 6) F 1 0.00000 1.82619 17. RY*( 7) F 1 0.00000 1.61120 18. RY*( 8) F 1 0.00000 1.90215 19. RY*( 9) F 1 0.00000 1.82782 20. RY*( 10) F 1 0.00000 2.64427 25. RY*( 1) F 3 0.00007 1.45658 26. RY*( 2) F 3 0.00004 2.77460 27. RY*( 3) F 3 0.00000 1.58655 28. RY*( 4) F 3 0.00000 1.18094 29. RY*( 5) F 3 0.00000 2.32976 30. RY*( 6) F 3 0.00000 1.82619 31. RY*( 7) F 3 0.00000 1.61120 32. RY*( 8) F 3 0.00000 1.90215 33. RY*( 9) F 3 0.00000 1.82782 34. RY*( 10) F 3 0.00000 2.64427 35. BD*( 1) F 1 - F 3 0.00000 -0.30474 ------------------------------- Total Lewis 8.76758 ( 99.9975%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00022 ( 0.0025%) ------------------------------- Total unit 1 8.76780 (100.0000%) Charge unit 1 0.23220 Molecular unit 2 (H) 7. LP*( 1) H 2 0.22956 0.06583 23(g),20(r),34(r),12(r) 26(r),15(r),29(r),13(r) 27(r) 21. RY*( 1) H 2 0.00089 3.47416 22. RY*( 2) H 2 0.00067 2.29053 23. RY*( 3) H 2 0.00065 0.63432 24. RY*( 4) H 2 0.00043 2.29627 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.22956 ( 98.8640%) Rydberg non-Lewis 0.00264 ( 1.1360%) ------------------------------- Total unit 2 0.23220 (100.0000%) Charge unit 2 0.26780 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|UB3LYP|6-31G(d,p)|F2H1(2)|CK2917|0 2-Mar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine pop=(full,nbo) gfprint||ck2917_h2-_mo_optimisation||0,2| F,-4.72081215,0.76142131,-0.0321553931|H,-4.72081215,0.76142131,-1.150 562|F,-4.72081215,0.76142131,-2.2689686069||Version=EM64W-G09RevD.01|H F=-200.1337445|S2=0.752145|S2-1=0.|S2A=0.750002|RMSD=3.191e-009|RMSF=8 .923e-007|Dipole=0.,0.,0.|Quadrupole=0.3042807,0.8761817,-1.1804624,0. ,0.,0.|PG=D*H [O(H1),C*(F1.F1)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 4 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 09:50:46 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=2,140=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: "\\icnas1.cc.ic.ac.uk\ck2917\Desktop\1styearlab\ck2917_h2-_mo_optimisation.chk" -------------------------- ck2917_h2-_mo_optimisation -------------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. F,0,-4.72081215,0.76142131,-0.0321553931 H,0,-4.72081215,0.76142131,-1.150562 F,0,-4.72081215,0.76142131,-2.2689686069 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1184 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.1184 calculate D2E/DX2 analytically ! ! A1 L(1,2,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -4.720812 0.761421 -0.032155 2 1 0 -4.720812 0.761421 -1.150562 3 9 0 -4.720812 0.761421 -2.268969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 F 0.000000 2 H 1.118407 0.000000 3 F 2.236813 1.118407 0.000000 Stoichiometry F2H(2) Framework group D*H[O(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 1.118407 2 1 0 0.000000 0.000000 0.000000 3 9 0 0.000000 0.000000 -1.118407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.6333633 10.6333633 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom F1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 2.113482192288 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 Atom F1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 2.113482192288 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 Atom F1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 2.113482192288 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 2.113482192288 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.000000000000 0.000000000000 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.000000000000 0.000000000000 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 0.000000000000 0.000000000000 0.000000000000 0.1100000000D+01 0.1000000000D+01 Atom F3 Shell 8 S 6 bf 21 - 21 0.000000000000 0.000000000000 -2.113482192288 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 Atom F3 Shell 9 SP 3 bf 22 - 25 0.000000000000 0.000000000000 -2.113482192288 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 Atom F3 Shell 10 SP 1 bf 26 - 29 0.000000000000 0.000000000000 -2.113482192288 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F3 Shell 11 D 1 bf 30 - 35 0.000000000000 0.000000000000 -2.113482192288 0.8000000000D+00 0.1000000000D+01 There are 10 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 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 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 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 10 alpha electrons 9 beta electrons nuclear repulsion energy 27.6794383286 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 35 RedAO= T EigKep= 8.39D-03 NBF= 10 1 3 3 1 9 4 4 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 9 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ck2917\Desktop\1styearlab\ck2917_h2-_mo_optimisation.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: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIG) (PIU) (SGU) (PIG) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (?A) (?A) (?B) (?B) (PIG) (?A) (PIG) (?B) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (SGU) (PIG) (PIU) Virtual (PIG) (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (?A) (?A) (DLTU) (DLTU) (?A) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1087757. 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(UB3LYP) = -200.133744469 A.U. after 1 cycles NFock= 1 Conv=0.75D-09 -V/T= 2.0062 = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7521, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 10 NBE= 9 NFC= 0 NFV= 0 NROrb= 35 NOA= 10 NOB= 9 NVA= 25 NVB= 26 **** Warning!!: The smallest beta delta epsilon is 0.68458981D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1063279. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 5.38D-15 1.11D-08 XBig12= 9.36D+02 3.05D+01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.38D-15 1.11D-08 XBig12= 2.64D+02 4.62D+00. 9 vectors produced by pass 2 Test12= 5.38D-15 1.11D-08 XBig12= 1.63D+01 1.93D+00. 9 vectors produced by pass 3 Test12= 5.38D-15 1.11D-08 XBig12= 5.18D-02 6.63D-02. 9 vectors produced by pass 4 Test12= 5.38D-15 1.11D-08 XBig12= 5.58D-04 8.19D-03. 8 vectors produced by pass 5 Test12= 5.38D-15 1.11D-08 XBig12= 1.16D-06 3.28D-04. 2 vectors produced by pass 6 Test12= 5.38D-15 1.11D-08 XBig12= 1.11D-09 9.86D-06. 2 vectors produced by pass 7 Test12= 5.38D-15 1.11D-08 XBig12= 2.15D-12 5.49D-07. 1 vectors produced by pass 8 Test12= 5.38D-15 1.11D-08 XBig12= 5.24D-15 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 58 with 9 vectors. Isotropic polarizability for W= 0.000000 14.02 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: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIG) (PIU) (SGU) (PIG) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (?A) (?A) (?B) (?B) (PIG) (?A) (PIG) (?B) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (SGU) (PIG) (PIU) Virtual (PIG) (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (?A) (?A) (DLTU) (DLTU) (?A) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -24.74821 -24.74821 -1.23401 -1.18598 -0.59015 Alpha occ. eigenvalues -- -0.49332 -0.47498 -0.44838 -0.43300 -0.42873 Alpha virt. eigenvalues -- 0.18538 0.62162 0.95785 1.01421 1.04300 Alpha virt. eigenvalues -- 1.11383 1.16261 1.19267 1.35872 1.50426 Alpha virt. eigenvalues -- 1.52257 1.78966 1.79389 1.80188 1.80228 Alpha virt. eigenvalues -- 1.80690 1.82449 1.83149 1.97815 2.80469 Alpha virt. eigenvalues -- 2.81944 3.19833 3.47155 4.00438 4.31706 Beta occ. eigenvalues -- -24.73257 -24.73256 -1.19453 -1.14093 -0.57665 Beta occ. eigenvalues -- -0.43270 -0.41578 -0.41232 -0.37398 Beta virt. eigenvalues -- -0.30553 0.19296 0.62491 0.97032 1.05157 Beta virt. eigenvalues -- 1.06738 1.12359 1.20202 1.21752 1.36982 Beta virt. eigenvalues -- 1.52307 1.52430 1.82166 1.82262 1.83071 Beta virt. eigenvalues -- 1.83194 1.83391 1.83552 1.83564 1.98979 Beta virt. eigenvalues -- 2.81566 2.81964 3.21040 3.48964 4.00984 Beta virt. eigenvalues -- 4.33125 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.74821 -24.74821 -1.23401 -1.18598 -0.59015 1 1 F 1S 0.70204 0.70213 -0.16048 -0.17001 -0.04682 2 2S 0.01369 0.01410 0.36745 0.38737 0.09374 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 -0.00028 -0.00024 -0.05056 -0.02606 0.39519 6 3S 0.01209 0.01037 0.32844 0.36632 0.17947 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 -0.00004 0.00020 -0.02609 -0.01329 0.24545 10 4XX -0.00599 -0.00568 0.00559 0.00464 -0.00237 11 4YY -0.00593 -0.00562 0.01439 0.01399 0.00049 12 4ZZ -0.00630 -0.00597 0.01658 0.00764 -0.02705 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 H 1S 0.00078 0.00000 0.10145 0.00000 -0.23816 17 2S -0.00185 0.00000 0.01645 0.00000 -0.10927 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00077 0.00000 0.02279 0.00000 21 3 F 1S 0.70204 -0.70213 -0.16048 0.17001 -0.04682 22 2S 0.01369 -0.01410 0.36745 -0.38737 0.09374 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00028 -0.00024 0.05056 -0.02606 -0.39519 26 3S 0.01209 -0.01037 0.32844 -0.36632 0.17947 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00004 0.00020 0.02609 -0.01329 -0.24545 30 4XX -0.00599 0.00568 0.00559 -0.00464 -0.00237 31 4YY -0.00593 0.00562 0.01439 -0.01399 0.00049 32 4ZZ -0.00630 0.00597 0.01658 -0.00764 -0.02705 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIG)--O (PIU)--O (SGU)--O (PIG)--O Eigenvalues -- -0.49332 -0.47498 -0.44838 -0.43300 -0.42873 1 1 F 1S 0.00000 0.00000 0.00000 -0.00760 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00452 0.00000 3 2PX 0.00000 0.00000 0.47101 0.00000 0.48559 4 2PY 0.47826 0.49194 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.49575 0.00000 6 3S 0.00000 0.00000 0.00000 0.05455 0.00000 7 3PX 0.00000 0.00000 0.33373 0.00000 0.33059 8 3PY 0.32612 0.32315 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.32526 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.00691 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.00633 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.01739 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01393 0.00000 -0.00931 15 4YZ -0.01371 -0.00937 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.01905 0.00000 0.00000 19 3PY 0.01723 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.03751 0.00000 21 3 F 1S 0.00000 0.00000 0.00000 0.00760 0.00000 22 2S 0.00000 0.00000 0.00000 0.00452 0.00000 23 2PX 0.00000 0.00000 0.47101 0.00000 -0.48559 24 2PY 0.47826 -0.49194 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.49575 0.00000 26 3S 0.00000 0.00000 0.00000 -0.05455 0.00000 27 3PX 0.00000 0.00000 0.33373 0.00000 -0.33059 28 3PY 0.32612 -0.32315 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.32526 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00691 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00633 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.01739 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.01393 0.00000 -0.00931 35 4YZ 0.01371 -0.00937 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.18538 0.62162 0.95785 1.01421 1.04300 1 1 F 1S 0.07564 0.00290 -0.05956 0.00000 0.00000 2 2S -0.14916 0.12465 -1.22197 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.63638 4 2PY 0.00000 0.00000 0.00000 -0.63271 0.00000 5 2PZ 0.24807 -0.34078 -0.27509 0.00000 0.00000 6 3S -0.68274 -0.48287 2.33770 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.66017 8 3PY 0.00000 0.00000 0.00000 0.66699 0.00000 9 3PZ 0.40265 0.19482 0.30414 0.00000 0.00000 10 4XX 0.02076 0.10720 -0.53632 0.00000 0.00000 11 4YY 0.01854 0.11381 -0.53394 0.00000 0.00000 12 4ZZ 0.01075 -0.12724 -0.62009 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 -0.09909 15 4YZ 0.00000 0.00000 0.00000 -0.09671 0.00000 16 2 H 1S 0.19156 -0.97391 0.00000 0.00000 0.00000 17 2S 1.66169 1.27588 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.15135 19 3PY 0.00000 0.00000 0.00000 0.14492 0.00000 20 3PZ 0.00000 0.00000 0.08687 0.00000 0.00000 21 3 F 1S 0.07564 0.00290 0.05956 0.00000 0.00000 22 2S -0.14916 0.12465 1.22197 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 -0.63638 24 2PY 0.00000 0.00000 0.00000 -0.63271 0.00000 25 2PZ -0.24807 0.34078 -0.27509 0.00000 0.00000 26 3S -0.68274 -0.48287 -2.33770 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.66017 28 3PY 0.00000 0.00000 0.00000 0.66699 0.00000 29 3PZ -0.40265 -0.19482 0.30414 0.00000 0.00000 30 4XX 0.02076 0.10720 0.53632 0.00000 0.00000 31 4YY 0.01854 0.11381 0.53394 0.00000 0.00000 32 4ZZ 0.01075 -0.12724 0.62009 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.09909 35 4YZ 0.00000 0.00000 0.00000 0.09671 0.00000 16 17 18 19 20 (SGG)--V (PIG)--V (PIG)--V (SGU)--V (PIU)--V Eigenvalues -- 1.11383 1.16261 1.19267 1.35872 1.50426 1 1 F 1S -0.04542 0.00000 0.00000 -0.02873 0.00000 2 2S -0.85606 0.00000 0.00000 -0.60594 0.00000 3 2PX 0.00000 0.00000 -0.65951 0.00000 0.00000 4 2PY 0.00000 -0.65486 0.00000 0.00000 -0.17119 5 2PZ -0.48290 0.00000 0.00000 0.53294 0.00000 6 3S 1.79837 0.00000 0.00000 1.16481 0.00000 7 3PX 0.00000 0.00000 0.76799 0.00000 0.00000 8 3PY 0.00000 0.77122 0.00000 0.00000 0.29203 9 3PZ 0.52816 0.00000 0.00000 -0.87311 0.00000 10 4XX -0.41826 0.00000 0.00000 -0.13444 0.00000 11 4YY -0.42172 0.00000 0.00000 -0.11473 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-0.00347 0.00000 26 3S 0.00016 0.00000 0.00000 -0.00484 0.00000 27 3PX 0.00000 0.00017 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00515 0.00000 0.00000 29 3PZ -0.00484 0.00000 0.00000 -0.02022 -0.00011 30 4XX 0.00000 0.00000 0.00000 -0.00011 0.00000 31 4YY 0.00000 0.00000 0.00000 -0.00011 0.00000 32 4ZZ -0.00012 0.00000 0.00000 0.00031 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00007 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00016 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00070 12 4ZZ 0.00032 0.00299 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00056 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 16 2 H 1S 0.00029 0.00723 0.00000 0.00000 0.00000 17 2S 0.00022 0.00283 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00015 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00016 20 3PZ 0.00011 0.00077 0.00000 0.00000 0.00000 21 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 26 3S 0.00000 -0.00012 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00007 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00016 29 3PZ -0.00011 0.00031 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00006 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.13815 17 2S 0.03808 0.02561 18 3PX 0.00000 0.00000 0.00076 19 3PY 0.00000 0.00000 0.00000 0.00079 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00401 21 3 F 1S -0.00013 0.00009 0.00000 0.00000 -0.00010 22 2S 0.00357 -0.00185 0.00000 0.00000 0.00310 23 2PX 0.00000 0.00000 0.00094 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00094 0.00000 25 2PZ 0.02861 0.00968 0.00000 0.00000 0.00926 26 3S -0.00610 -0.01530 0.00000 0.00000 0.00323 27 3PX 0.00000 0.00000 0.00270 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00277 0.00000 29 3PZ 0.06331 0.02371 0.00000 0.00000 0.00753 30 4XX 0.00027 0.00026 0.00000 0.00000 0.00009 31 4YY 0.00029 0.00022 0.00000 0.00000 0.00011 32 4ZZ 0.00723 0.00283 0.00000 0.00000 0.00077 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00015 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00016 0.00000 21 22 23 24 25 21 3 F 1S 2.08547 22 2S -0.05286 0.57649 23 2PX 0.00000 0.00000 0.90818 24 2PY 0.00000 0.00000 0.00000 0.67554 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.80282 26 3S -0.03770 0.42724 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.31811 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.23707 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.25921 30 4XX -0.00046 0.00402 0.00000 0.00000 0.00000 31 4YY -0.00051 0.00645 0.00000 0.00000 0.00000 32 4ZZ -0.00053 0.00674 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.56928 27 3PX 0.00000 0.44680 28 3PY 0.00000 0.00000 0.33525 29 3PZ 0.00000 0.00000 0.00000 0.33578 30 4XX 0.00511 0.00000 0.00000 0.00000 0.00042 31 4YY 0.00876 0.00000 0.00000 0.00000 0.00016 32 4ZZ 0.00486 0.00000 0.00000 0.00000 0.00029 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00070 32 4ZZ 0.00032 0.00299 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00056 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 Gross orbital populations: Total Alpha Beta Spin 1 1 F 1S 1.99330 0.99659 0.99670 -0.00011 2 2S 0.97201 0.49182 0.48019 0.01163 3 2PX 1.22722 0.61680 0.61042 0.00638 4 2PY 0.91402 0.62848 0.28554 0.34294 5 2PZ 1.10556 0.55651 0.54904 0.00747 6 3S 0.95399 0.47105 0.48294 -0.01189 7 3PX 0.76783 0.38079 0.38704 -0.00626 8 3PY 0.58087 0.36936 0.21151 0.15785 9 3PZ 0.66027 0.32888 0.33139 -0.00251 10 4XX 0.01006 0.00381 0.00625 -0.00243 11 4YY 0.01638 0.01215 0.00423 0.00791 12 4ZZ 0.02579 0.01140 0.01439 -0.00300 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00079 0.00039 0.00040 -0.00001 15 4YZ 0.00085 0.00037 0.00047 -0.00010 16 2 H 1S 0.37032 0.18138 0.18895 -0.00757 17 2S 0.10298 0.04871 0.05428 -0.00557 18 3PX 0.00833 0.00404 0.00429 -0.00024 19 3PY 0.00854 0.00358 0.00496 -0.00137 20 3PZ 0.05199 0.02550 0.02649 -0.00099 21 3 F 1S 1.99330 0.99659 0.99670 -0.00011 22 2S 0.97201 0.49182 0.48019 0.01163 23 2PX 1.22722 0.61680 0.61042 0.00638 24 2PY 0.91402 0.62848 0.28554 0.34294 25 2PZ 1.10556 0.55651 0.54904 0.00747 26 3S 0.95399 0.47105 0.48294 -0.01189 27 3PX 0.76783 0.38079 0.38704 -0.00626 28 3PY 0.58087 0.36936 0.21151 0.15785 29 3PZ 0.66027 0.32888 0.33139 -0.00251 30 4XX 0.01006 0.00381 0.00625 -0.00243 31 4YY 0.01638 0.01215 0.00423 0.00791 32 4ZZ 0.02579 0.01140 0.01439 -0.00300 33 4XY 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00079 0.00039 0.00040 -0.00001 35 4YZ 0.00085 0.00037 0.00047 -0.00010 Condensed to atoms (all electrons): 1 2 3 1 F 9.113375 0.148342 -0.032800 2 H 0.148342 0.245481 0.148342 3 F -0.032800 0.148342 9.113375 Atomic-Atomic Spin Densities. 1 2 3 1 F 0.516393 -0.003404 -0.005111 2 H -0.003404 -0.008946 -0.003404 3 F -0.005111 -0.003404 0.516393 Mulliken charges and spin densities: 1 2 1 F -0.228917 0.507877 2 H 0.457834 -0.015755 3 F -0.228917 0.507877 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 F -0.228917 0.507877 3 F 0.228917 0.492123 APT charges: 1 1 F 0.303651 2 H -0.607302 3 F 0.303651 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F 0.303651 3 F -0.303651 Electronic spatial extent (au): = 103.7268 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= -10.0480 YY= -9.2788 ZZ= -12.0451 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4093 YY= 1.1785 ZZ= -1.5878 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= -5.3226 YYYY= -4.7152 ZZZZ= -77.2551 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6729 XXZZ= -13.8019 YYZZ= -12.7262 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.767943832858D+01 E-N=-5.334348304729D+02 KE= 1.989020388379D+02 Symmetry AG KE= 8.681183878836D+01 Symmetry B1G KE= 8.353445174634D-36 Symmetry B2G KE= 6.688784571057D+00 Symmetry B3G KE= 3.417778607637D+00 Symmetry AU KE= 1.710470507362D-35 Symmetry B1U KE= 8.936004354095D+01 Symmetry B2U KE= 6.280906254885D+00 Symmetry B3U KE= 6.342687074958D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.748213 37.074126 2 (SGU)--O -24.748207 37.078317 3 (SGG)--O -1.234011 3.674571 4 (SGU)--O -1.185980 4.111485 5 (SGG)--O -0.590155 2.703282 6 (PIU)--O -0.493317 3.254812 7 (PIG)--O -0.474978 3.417779 8 (PIU)--O -0.448383 3.189109 9 (SGU)--O -0.433002 3.520938 10 (PIG)--O -0.428733 3.360120 11 (SGG)--V 0.185381 2.106294 12 (SGG)--V 0.621621 2.775329 13 (SGU)--V 0.957847 2.652518 14 (PIU)--V 1.014212 4.339132 15 (PIU)--V 1.042997 4.393290 16 (SGG)--V 1.113830 3.475117 17 (PIG)--V 1.162607 4.512700 18 (PIG)--V 1.192668 4.569646 19 (SGU)--V 1.358718 3.809979 20 (PIU)--V 1.504261 2.583925 21 (PIU)--V 1.522574 2.593938 22 V 1.789658 2.898733 23 V 1.793893 2.795502 24 V 1.801881 2.809215 25 V 1.802275 2.804505 26 (PIG)--V 1.806900 2.872153 27 V 1.824494 3.420209 28 (PIG)--V 1.831491 2.872866 29 V 1.978150 3.936047 30 (PIU)--V 2.804689 3.818922 31 (PIU)--V 2.819442 3.820453 32 (SGG)--V 3.198327 5.794076 33 (SGU)--V 3.471547 9.710208 34 (SGU)--V 4.004379 6.005338 35 (SGG)--V 4.317065 12.000066 Orbital energies and kinetic energies (beta): 1 2 1 (SGG)--O -24.732572 37.091976 2 (SGU)--O -24.732561 37.095390 3 (SGG)--O -1.194528 3.582376 4 (SGU)--O -1.140926 4.060899 5 (SGG)--O -0.576647 2.685508 6 (PIU)--O -0.432700 3.153578 7 (SGU)--O -0.415778 3.493015 8 (PIG)--O -0.412325 3.328665 9 (PIU)--O -0.373985 3.026094 10 (PIG)--V -0.305526 3.212506 11 (SGG)--V 0.192961 2.118897 12 (SGG)--V 0.624911 2.799515 13 (SGU)--V 0.970325 2.672230 14 (PIU)--V 1.051568 4.421131 15 (PIU)--V 1.067379 4.533683 16 (SGG)--V 1.123593 3.509651 17 (PIG)--V 1.202018 4.600725 18 (PIG)--V 1.217523 4.716547 19 (SGU)--V 1.369816 3.808988 20 (PIU)--V 1.523065 2.615191 21 (PIU)--V 1.524300 2.601014 22 V 1.821662 2.795502 23 V 1.822617 2.813580 24 (DLTU)--V 1.830709 2.804505 25 (DLTU)--V 1.831936 2.804620 26 V 1.833909 3.496945 27 (PIG)--V 1.835522 2.873242 28 (PIG)--V 1.835636 2.873579 29 (SGU)--V 1.989795 3.962233 30 (PIU)--V 2.815656 3.821822 31 (PIU)--V 2.819642 3.821068 32 (SGG)--V 3.210405 5.802804 33 (SGU)--V 3.489636 9.686061 34 (SGU)--V 4.009838 6.050610 35 (SGG)--V 4.331248 12.020549 Total kinetic energy from orbitals= 1.989020388379D+02 Exact polarizability: 3.634 0.000 1.567 0.000 0.000 36.859 Approx polarizability: 4.170 0.000 4.768 0.000 0.000 136.561 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 F(19) 0.04733 199.15515 71.06351 66.43101 2 H(1) -0.00619 -27.69023 -9.88056 -9.23647 3 F(19) 0.04733 199.15515 71.06351 66.43101 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.552564 3.079204 -1.526640 2 Atom -0.089466 -0.061073 0.150539 3 Atom -1.552564 3.079204 -1.526640 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.5526 -779.737 -278.230 -260.092 1.0000 0.0000 0.0000 1 F(19) Bbb -1.5266 -766.718 -273.584 -255.750 0.0000 0.0000 1.0000 Bcc 3.0792 1546.455 551.814 515.842 0.0000 1.0000 0.0000 Baa -0.0895 -47.735 -17.033 -15.923 1.0000 0.0000 0.0000 2 H(1) Bbb -0.0611 -32.585 -11.627 -10.869 0.0000 1.0000 0.0000 Bcc 0.1505 80.320 28.660 26.792 0.0000 0.0000 1.0000 Baa -1.5526 -779.737 -278.230 -260.092 1.0000 0.0000 0.0000 3 F(19) Bbb -1.5266 -766.718 -273.584 -255.750 0.0000 0.0000 1.0000 Bcc 3.0792 1546.455 551.814 515.842 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- ******************************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: ck2917_h2-_mo_optimisation Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 2 F 1 S Val( 2S) 1.93843 3 F 1 S Ryd( 3S) 0.00006 4 F 1 S Ryd( 4S) 0.00003 5 F 1 px Val( 2p) 1.99878 6 F 1 px Ryd( 3p) 0.00011 7 F 1 py Val( 2p) 1.49816 8 F 1 py Ryd( 3p) 0.00070 9 F 1 pz Val( 2p) 1.83436 10 F 1 pz Ryd( 3p) 0.00008 11 F 1 dxy Ryd( 3d) 0.00000 12 F 1 dxz Ryd( 3d) 0.00072 13 F 1 dyz Ryd( 3d) 0.00068 14 F 1 dx2y2 Ryd( 3d) 0.00006 15 F 1 dz2 Ryd( 3d) 0.00152 16 H 2 S Val( 1S) 0.44807 17 H 2 S Ryd( 2S) 0.00123 18 H 2 px Ryd( 2p) 0.00079 19 H 2 py Ryd( 2p) 0.00092 20 H 2 pz Ryd( 2p) 0.00162 21 F 3 S Cor( 1S) 1.99999 22 F 3 S Val( 2S) 1.93843 23 F 3 S Ryd( 3S) 0.00006 24 F 3 S Ryd( 4S) 0.00003 25 F 3 px Val( 2p) 1.99878 26 F 3 px Ryd( 3p) 0.00011 27 F 3 py Val( 2p) 1.49816 28 F 3 py Ryd( 3p) 0.00070 29 F 3 pz Val( 2p) 1.83436 30 F 3 pz Ryd( 3p) 0.00008 31 F 3 dxy Ryd( 3d) 0.00000 32 F 3 dxz Ryd( 3d) 0.00072 33 F 3 dyz Ryd( 3d) 0.00068 34 F 3 dx2y2 Ryd( 3d) 0.00006 35 F 3 dz2 Ryd( 3d) 0.00152 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.27368 1.99999 7.26972 0.00397 9.27368 H 2 0.54736 0.00000 0.44807 0.00456 0.45264 F 3 -0.27368 1.99999 7.26972 0.00397 9.27368 ======================================================================= * Total * 0.00000 3.99998 14.98752 0.01250 19.00000 Natural Population -------------------------------------------------------- Core 3.99998 ( 99.9995% of 4) Valence 14.98752 ( 99.9168% of 15) Natural Minimal Basis 18.98750 ( 99.9342% of 19) Natural Rydberg Basis 0.01250 ( 0.0658% of 19) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.94)2p( 5.33) H 2 1S( 0.45) F 3 [core]2S( 1.94)2p( 5.33) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.00000 -24.55836 2 F 1 S Val( 2S) 0.97036 -1.32792 3 F 1 S Ryd( 4S) 0.00003 2.95047 4 F 1 S Ryd( 3S) 0.00001 2.27300 5 F 1 px Val( 2p) 0.99942 -0.43745 6 F 1 px Ryd( 3p) 0.00004 1.15564 7 F 1 py Val( 2p) 0.99938 -0.48294 8 F 1 py Ryd( 3p) 0.00015 1.12518 9 F 1 pz Val( 2p) 0.91882 -0.44081 10 F 1 pz Ryd( 3p) 0.00006 1.62718 11 F 1 dxy Ryd( 3d) 0.00000 1.79808 12 F 1 dxz Ryd( 3d) 0.00036 1.89793 13 F 1 dyz Ryd( 3d) 0.00034 1.87290 14 F 1 dx2y2 Ryd( 3d) 0.00006 1.79809 15 F 1 dz2 Ryd( 3d) 0.00075 2.43160 16 H 2 S Val( 1S) 0.21851 0.06978 17 H 2 S Ryd( 2S) 0.00057 0.63255 18 H 2 px Ryd( 2p) 0.00036 2.29983 19 H 2 py Ryd( 2p) 0.00026 2.29410 20 H 2 pz Ryd( 2p) 0.00073 3.47450 21 F 3 S Cor( 1S) 1.00000 -24.55836 22 F 3 S Val( 2S) 0.97036 -1.32792 23 F 3 S Ryd( 4S) 0.00003 2.95047 24 F 3 S Ryd( 3S) 0.00001 2.27300 25 F 3 px Val( 2p) 0.99942 -0.43745 26 F 3 px Ryd( 3p) 0.00004 1.15564 27 F 3 py Val( 2p) 0.99938 -0.48294 28 F 3 py Ryd( 3p) 0.00015 1.12518 29 F 3 pz Val( 2p) 0.91882 -0.44081 30 F 3 pz Ryd( 3p) 0.00006 1.62718 31 F 3 dxy Ryd( 3d) 0.00000 1.79808 32 F 3 dxz Ryd( 3d) 0.00036 1.89793 33 F 3 dyz Ryd( 3d) 0.00034 1.87290 34 F 3 dx2y2 Ryd( 3d) 0.00006 1.79809 35 F 3 dz2 Ryd( 3d) 0.00075 2.43160 WARNING: Population inversion found on atom F 1 Population inversion found on atom F 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.38978 1.00000 3.88798 0.00180 4.88978 H 2 0.27956 0.00000 0.21851 0.00193 0.22044 F 3 -0.38978 1.00000 3.88798 0.00180 4.88978 ======================================================================= * Total * -0.50000 1.99999 7.99448 0.00553 10.00000 Natural Population -------------------------------------------------------- Core 1.99999 ( 99.9995% of 2) Valence 7.99448 ( 99.9309% of 8) Natural Minimal Basis 9.99447 ( 99.9447% of 10) Natural Rydberg Basis 0.00553 ( 0.0553% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 0.97)2p( 2.92) H 2 1S( 0.22) F 3 [core]2S( 0.97)2p( 2.92) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 9.88888 0.11112 2 1 0 7 1 1 0.09 2(2) 0.90 9.88888 0.11112 2 1 0 7 1 1 0.09 3(1) 0.80 9.77926 0.22074 2 0 0 8 0 1 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99999 (100.000% of 2) Valence Lewis 7.77927 ( 97.241% of 8) ================== ============================ Total Lewis 9.77926 ( 97.793% of 10) ----------------------------------------------------- Valence non-Lewis 0.21851 ( 2.185% of 10) Rydberg non-Lewis 0.00223 ( 0.022% of 10) ================== ============================ Total non-Lewis 0.22074 ( 2.207% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) 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 2. (1.00000) CR ( 1) F 3 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. (0.99982) LP ( 1) F 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0107 0.0000 0.0000 0.0000 0.0000 -0.0180 0.0000 0.0000 4. (0.99975) LP ( 2) F 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0183 0.0000 0.0000 0.0000 5. (0.99971) LP ( 3) F 1 s( 73.23%)p 0.37( 26.75%)d 0.00( 0.02%) 0.0000 0.8558 0.0005 -0.0011 0.0000 0.0000 0.0000 0.0000 0.5172 -0.0051 0.0000 0.0000 0.0000 -0.0067 -0.0107 6. (0.89035) LP ( 4) F 1 s( 26.76%)p 2.73( 73.17%)d 0.00( 0.07%) 0.0000 0.5173 -0.0030 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.8554 0.0060 0.0000 0.0000 0.0000 -0.0037 0.0266 7. (0.21851) LP*( 1) H 2 s(100.00%) 1.0000 0.0006 0.0000 0.0000 0.0000 8. (0.99982) LP ( 1) F 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0107 0.0000 0.0000 0.0000 0.0000 0.0180 0.0000 0.0000 9. (0.99975) LP ( 2) F 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0183 0.0000 0.0000 0.0000 10. (0.99971) LP ( 3) F 3 s( 73.23%)p 0.37( 26.75%)d 0.00( 0.02%) 0.0000 0.8558 0.0005 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.5172 0.0051 0.0000 0.0000 0.0000 -0.0067 -0.0107 11. (0.89035) LP ( 4) F 3 s( 26.76%)p 2.73( 73.17%)d 0.00( 0.07%) 0.0000 0.5173 -0.0030 -0.0028 0.0000 0.0000 0.0000 0.0000 0.8554 -0.0060 0.0000 0.0000 0.0000 -0.0037 0.0266 12. (0.00006) RY*( 1) F 1 s( 0.00%)p 1.00( 64.72%)d 0.55( 35.28%) 13. (0.00005) RY*( 2) F 1 s( 0.00%)p 1.00( 64.47%)d 0.55( 35.53%) 14. (0.00003) RY*( 3) F 1 s( 68.99%)p 0.16( 10.85%)d 0.29( 20.15%) 15. (0.00000) RY*( 4) F 1 s( 99.95%)p 0.00( 0.02%)d 0.00( 0.03%) 16. (0.00000) RY*( 5) F 1 s( 13.48%)p 6.42( 86.52%)d 0.00( 0.00%) 17. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00( 35.32%)d 1.83( 64.68%) 19. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 35.56%)d 1.81( 64.44%) 20. (0.00000) RY*( 9) F 1 s( 0.07%)p 0.14( 0.01%)d99.99( 99.93%) 21. (0.00000) RY*(10) F 1 s( 17.52%)p 0.15( 2.68%)d 4.55( 79.80%) 22. (0.00073) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 23. (0.00057) RY*( 2) H 2 s(100.00%) -0.0006 1.0000 0.0000 0.0000 0.0000 24. (0.00036) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00026) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 26. (0.00006) RY*( 1) F 3 s( 0.00%)p 1.00( 64.72%)d 0.55( 35.28%) 27. (0.00005) RY*( 2) F 3 s( 0.00%)p 1.00( 64.47%)d 0.55( 35.53%) 28. (0.00003) RY*( 3) F 3 s( 68.99%)p 0.16( 10.85%)d 0.29( 20.15%) 29. (0.00000) RY*( 4) F 3 s( 99.95%)p 0.00( 0.02%)d 0.00( 0.03%) 30. (0.00000) RY*( 5) F 3 s( 13.48%)p 6.42( 86.52%)d 0.00( 0.00%) 31. (0.00000) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 35.32%)d 1.83( 64.68%) 33. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 35.56%)d 1.81( 64.44%) 34. (0.00000) RY*( 9) F 3 s( 0.07%)p 0.14( 0.01%)d99.99( 99.93%) 35. (0.00000) RY*(10) F 3 s( 17.52%)p 0.15( 2.68%)d 4.55( 79.80%) 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 ======================================================================================== 3. LP ( 1) F 1 -- -- 90.0 90.0 -- -- -- -- 4. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 3) F 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 4) F 1 -- -- 180.0 0.0 -- -- -- -- 8. LP ( 1) F 3 -- -- 90.0 90.0 -- -- -- -- 9. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3) F 3 -- -- 180.0 0.0 -- -- -- -- 11. LP ( 4) F 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 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 6. LP ( 4) F 1 / 21. RY*( 10) F 1 0.51 3.25 0.055 from unit 1 to unit 2 1. CR ( 1) F 1 / 7. LP*( 1) H 2 2.94 24.63 0.384 1. CR ( 1) F 1 / 23. RY*( 2) H 2 0.15 25.19 0.077 3. LP ( 1) F 1 / 25. RY*( 4) H 2 0.19 2.78 0.029 4. LP ( 2) F 1 / 24. RY*( 3) H 2 0.26 2.74 0.034 5. LP ( 3) F 1 / 7. LP*( 1) H 2 7.43 1.15 0.132 5. LP ( 3) F 1 / 23. RY*( 2) H 2 0.37 1.72 0.032 6. LP ( 4) F 1 / 7. LP*( 1) H 2 105.78 0.75 0.378 6. LP ( 4) F 1 / 22. RY*( 1) H 2 0.85 4.16 0.079 6. LP ( 4) F 1 / 23. RY*( 2) H 2 2.00 1.32 0.069 from unit 1 to unit 3 3. LP ( 1) F 1 / 27. RY*( 2) F 3 0.03 1.90 0.009 4. LP ( 2) F 1 / 26. RY*( 1) F 3 0.03 1.89 0.009 6. LP ( 4) F 1 / 29. RY*( 4) F 3 0.03 2.31 0.012 6. LP ( 4) F 1 / 35. RY*( 10) F 3 0.22 3.25 0.036 from unit 2 to unit 1 7. LP*( 1) H 2 / 14. RY*( 3) F 1 0.39 2.74 0.088 7. LP*( 1) H 2 / 15. RY*( 4) F 1 0.03 1.56 0.019 7. LP*( 1) H 2 / 16. RY*( 5) F 1 0.08 2.20 0.036 7. LP*( 1) H 2 / 21. RY*( 10) F 1 0.70 2.50 0.113 within unit 2 7. LP*( 1) H 2 / 23. RY*( 2) H 2 10.79 0.56 0.210 from unit 2 to unit 3 7. LP*( 1) H 2 / 28. RY*( 3) F 3 0.39 2.74 0.088 7. LP*( 1) H 2 / 29. RY*( 4) F 3 0.03 1.56 0.019 7. LP*( 1) H 2 / 30. RY*( 5) F 3 0.08 2.20 0.036 7. LP*( 1) H 2 / 35. RY*( 10) F 3 0.70 2.50 0.113 from unit 3 to unit 1 8. LP ( 1) F 3 / 13. RY*( 2) F 1 0.03 1.90 0.009 9. LP ( 2) F 3 / 12. RY*( 1) F 1 0.03 1.89 0.009 11. LP ( 4) F 3 / 15. RY*( 4) F 1 0.03 2.31 0.012 11. LP ( 4) F 3 / 21. RY*( 10) F 1 0.22 3.25 0.036 from unit 3 to unit 2 2. CR ( 1) F 3 / 7. LP*( 1) H 2 2.94 24.63 0.384 2. CR ( 1) F 3 / 23. RY*( 2) H 2 0.15 25.19 0.077 8. LP ( 1) F 3 / 25. RY*( 4) H 2 0.19 2.78 0.029 9. LP ( 2) F 3 / 24. RY*( 3) H 2 0.26 2.74 0.034 10. LP ( 3) F 3 / 7. LP*( 1) H 2 7.43 1.15 0.132 10. LP ( 3) F 3 / 23. RY*( 2) H 2 0.37 1.72 0.032 11. LP ( 4) F 3 / 7. LP*( 1) H 2 105.78 0.75 0.378 11. LP ( 4) F 3 / 22. RY*( 1) H 2 0.85 4.16 0.079 11. LP ( 4) F 3 / 23. RY*( 2) H 2 2.00 1.32 0.069 within unit 3 11. LP ( 4) F 3 / 35. RY*( 10) F 3 0.51 3.25 0.055 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F) 1. CR ( 1) F 1 1.00000 -24.55848 7(r),23(r) 3. LP ( 1) F 1 0.99982 -0.48376 25(r),27(r) 4. LP ( 2) F 1 0.99975 -0.43803 24(r),26(r) 5. LP ( 3) F 1 0.99971 -1.08397 7(r),23(r) 6. LP ( 4) F 1 0.89035 -0.68383 7(r),23(r),22(r),21(g),35(r) 29(r) 12. RY*( 1) F 1 0.00006 1.44823 13. RY*( 2) F 1 0.00005 1.42091 14. RY*( 3) F 1 0.00003 2.81276 15. RY*( 4) F 1 0.00000 1.63083 16. RY*( 5) F 1 0.00000 2.26980 17. RY*( 6) F 1 0.00000 1.79808 18. RY*( 7) F 1 0.00000 1.60591 19. RY*( 8) F 1 0.00000 1.57799 20. RY*( 9) F 1 0.00000 1.79986 21. RY*( 10) F 1 0.00000 2.56628 ------------------------------- Total Lewis 4.88963 ( 99.9969%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00015 ( 0.0031%) ------------------------------- Total unit 1 4.88978 (100.0000%) Charge unit 1 -0.38978 Molecular unit 2 (H) 7. LP*( 1) H 2 0.21851 0.07004 23(g),21(r),35(r),14(r) 28(r),16(r),30(r),15(r) 29(r) 22. RY*( 1) H 2 0.00073 3.47450 23. RY*( 2) H 2 0.00057 0.63230 24. RY*( 3) H 2 0.00036 2.29983 25. RY*( 4) H 2 0.00026 2.29410 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.21851 ( 99.1258%) Rydberg non-Lewis 0.00193 ( 0.8742%) ------------------------------- Total unit 2 0.22044 (100.0000%) Charge unit 2 0.27956 Molecular unit 3 (F) 2. CR ( 1) F 3 1.00000 -24.55848 7(r),23(r) 8. LP ( 1) F 3 0.99982 -0.48376 25(r),13(r) 9. LP ( 2) F 3 0.99975 -0.43803 24(r),12(r) 10. LP ( 3) F 3 0.99971 -1.08397 7(r),23(r) 11. LP ( 4) F 3 0.89035 -0.68383 7(r),23(r),22(r),35(g),21(r) 15(r) 26. RY*( 1) F 3 0.00006 1.44823 27. RY*( 2) F 3 0.00005 1.42091 28. RY*( 3) F 3 0.00003 2.81276 29. RY*( 4) F 3 0.00000 1.63083 30. RY*( 5) F 3 0.00000 2.26980 31. RY*( 6) F 3 0.00000 1.79808 32. RY*( 7) F 3 0.00000 1.60591 33. RY*( 8) F 3 0.00000 1.57799 34. RY*( 9) F 3 0.00000 1.79986 35. RY*( 10) F 3 0.00000 2.56628 ------------------------------- Total Lewis 4.88963 ( 99.9969%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00015 ( 0.0031%) ------------------------------- Total unit 3 4.88978 (100.0000%) Charge unit 3 -0.38978 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.00000 -24.54413 2 F 1 S Val( 2S) 0.96807 -1.28005 3 F 1 S Ryd( 4S) 0.00003 2.95825 4 F 1 S Ryd( 3S) 0.00002 2.29692 5 F 1 px Val( 2p) 0.99935 -0.42133 6 F 1 px Ryd( 3p) 0.00007 1.16508 7 F 1 py Val( 2p) 0.49878 -0.33745 8 F 1 py Ryd( 3p) 0.00055 1.18027 9 F 1 pz Val( 2p) 0.91554 -0.42316 10 F 1 pz Ryd( 3p) 0.00002 1.63636 11 F 1 dxy Ryd( 3d) 0.00000 1.82619 12 F 1 dxz Ryd( 3d) 0.00036 1.90213 13 F 1 dyz Ryd( 3d) 0.00034 1.90180 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.82742 15 F 1 dz2 Ryd( 3d) 0.00077 2.44521 16 H 2 S Val( 1S) 0.22956 0.06607 17 H 2 S Ryd( 2S) 0.00066 0.63409 18 H 2 px Ryd( 2p) 0.00043 2.29627 19 H 2 py Ryd( 2p) 0.00067 2.29053 20 H 2 pz Ryd( 2p) 0.00089 3.47416 21 F 3 S Cor( 1S) 1.00000 -24.54413 22 F 3 S Val( 2S) 0.96807 -1.28005 23 F 3 S Ryd( 4S) 0.00003 2.95825 24 F 3 S Ryd( 3S) 0.00002 2.29692 25 F 3 px Val( 2p) 0.99935 -0.42133 26 F 3 px Ryd( 3p) 0.00007 1.16508 27 F 3 py Val( 2p) 0.49878 -0.33745 28 F 3 py Ryd( 3p) 0.00055 1.18027 29 F 3 pz Val( 2p) 0.91554 -0.42316 30 F 3 pz Ryd( 3p) 0.00002 1.63636 31 F 3 dxy Ryd( 3d) 0.00000 1.82619 32 F 3 dxz Ryd( 3d) 0.00036 1.90213 33 F 3 dyz Ryd( 3d) 0.00034 1.90180 34 F 3 dx2y2 Ryd( 3d) 0.00000 1.82742 35 F 3 dz2 Ryd( 3d) 0.00077 2.44521 WARNING: Population inversion found on atom F 1 Population inversion found on atom F 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.11610 1.00000 3.38174 0.00217 4.38390 H 2 0.26780 0.00000 0.22956 0.00264 0.23220 F 3 0.11610 1.00000 3.38174 0.00217 4.38390 ======================================================================= * Total * 0.50000 1.99999 6.99304 0.00697 9.00000 Natural Population -------------------------------------------------------- Core 1.99999 ( 99.9995% of 2) Valence 6.99304 ( 99.9006% of 7) Natural Minimal Basis 8.99303 ( 99.9226% of 9) Natural Rydberg Basis 0.00697 ( 0.0774% of 9) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 0.97)2p( 2.41) H 2 1S( 0.23) F 3 [core]2S( 0.97)2p( 2.41) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 8.88280 0.11720 2 2 0 5 1 0 0.09 2(2) 0.90 8.88280 0.11720 2 2 0 5 1 0 0.09 3(1) 0.80 8.76758 0.23242 2 1 0 6 0 0 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99999 (100.000% of 2) Valence Lewis 6.76759 ( 96.680% of 7) ================== ============================ Total Lewis 8.76758 ( 97.418% of 9) ----------------------------------------------------- Valence non-Lewis 0.22956 ( 2.551% of 9) Rydberg non-Lewis 0.00286 ( 0.032% of 9) ================== ============================ Total non-Lewis 0.23242 ( 2.582% of 9) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99933) BD ( 1) F 1 - F 3 ( 50.00%) 0.7071* F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0332 0.0000 0.0000 0.0000 0.0000 -0.0260 0.0000 0.0000 ( 50.00%) 0.7071* F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0332 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 2. (1.00000) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99972) LP ( 1) F 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0183 0.0000 0.0000 0.0000 5. (0.99967) LP ( 2) F 1 s( 72.58%)p 0.38( 27.41%)d 0.00( 0.00%) 0.0000 0.8520 0.0028 0.0034 0.0000 0.0000 0.0000 0.0000 0.5236 -0.0015 0.0000 0.0000 0.0000 0.0016 -0.0065 6. (0.88475) LP ( 3) F 1 s( 27.41%)p 2.65( 72.51%)d 0.00( 0.08%) 0.0001 0.5235 -0.0030 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.8515 0.0036 0.0000 0.0000 0.0000 0.0009 0.0285 7. (0.22956) LP*( 1) H 2 s(100.00%) 1.0000 -0.0006 0.0000 0.0000 0.0000 8. (0.99972) LP ( 1) F 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0183 0.0000 0.0000 0.0000 9. (0.99967) LP ( 2) F 3 s( 72.58%)p 0.38( 27.41%)d 0.00( 0.00%) 0.0000 0.8520 0.0028 0.0034 0.0000 0.0000 0.0000 0.0000 -0.5236 0.0015 0.0000 0.0000 0.0000 0.0016 -0.0065 10. (0.88475) LP ( 3) F 3 s( 27.41%)p 2.65( 72.51%)d 0.00( 0.08%) 0.0001 0.5235 -0.0030 -0.0013 0.0000 0.0000 0.0000 0.0000 0.8515 -0.0036 0.0000 0.0000 0.0000 0.0009 0.0285 11. (0.00007) RY*( 1) F 1 s( 0.00%)p 1.00( 64.65%)d 0.55( 35.35%) 12. (0.00004) RY*( 2) F 1 s( 66.92%)p 0.20( 13.47%)d 0.29( 19.61%) 13. (0.00000) RY*( 3) F 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 5) F 1 s( 16.94%)p 4.90( 83.06%)d 0.00( 0.00%) 16. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00( 35.38%)d 1.83( 64.62%) 18. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 19. (0.00000) RY*( 9) F 1 s( 0.03%)p 0.20( 0.01%)d99.99( 99.96%) 20. (0.00000) RY*(10) F 1 s( 16.12%)p 0.22( 3.54%)d 4.99( 80.34%) 21. (0.00089) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 22. (0.00067) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 23. (0.00065) RY*( 3) H 2 s(100.00%) 0.0006 1.0000 0.0000 0.0000 0.0000 24. (0.00043) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00007) RY*( 1) F 3 s( 0.00%)p 1.00( 64.65%)d 0.55( 35.35%) 26. (0.00004) RY*( 2) F 3 s( 66.92%)p 0.20( 13.47%)d 0.29( 19.61%) 27. (0.00000) RY*( 3) F 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 28. (0.00000) RY*( 4) F 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY*( 5) F 3 s( 16.94%)p 4.90( 83.06%)d 0.00( 0.00%) 30. (0.00000) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 35.38%)d 1.83( 64.62%) 32. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 33. (0.00000) RY*( 9) F 3 s( 0.03%)p 0.20( 0.01%)d99.99( 99.96%) 34. (0.00000) RY*(10) F 3 s( 16.12%)p 0.22( 3.54%)d 4.99( 80.34%) 35. (0.00000) BD*( 1) F 1 - F 3 ( 50.00%) 0.7071* F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 50.00%) -0.7071* F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) F 1 - F 3 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 4. LP ( 1) F 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) F 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 180.0 0.0 -- -- -- -- 8. LP ( 1) F 3 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 2) F 3 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 3) F 3 -- -- 0.0 0.0 -- -- -- -- The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 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 6. LP ( 3) F 1 / 20. RY*( 10) F 1 0.53 3.31 0.056 10. LP ( 3) F 3 / 34. RY*( 10) F 3 0.53 3.31 0.056 from unit 1 to unit 2 1. BD ( 1) F 1 - F 3 / 22. RY*( 2) H 2 1.12 2.66 0.069 2. CR ( 1) F 1 / 7. LP*( 1) H 2 2.91 24.61 0.385 2. CR ( 1) F 1 / 23. RY*( 3) H 2 0.15 25.18 0.078 3. CR ( 1) F 3 / 7. LP*( 1) H 2 2.91 24.61 0.385 3. CR ( 1) F 3 / 23. RY*( 3) H 2 0.15 25.18 0.078 4. LP ( 1) F 1 / 24. RY*( 4) H 2 0.31 2.72 0.036 5. LP ( 2) F 1 / 7. LP*( 1) H 2 7.44 1.11 0.130 5. LP ( 2) F 1 / 23. RY*( 3) H 2 0.41 1.67 0.033 6. LP ( 3) F 1 / 7. LP*( 1) H 2 112.23 0.73 0.383 6. LP ( 3) F 1 / 21. RY*( 1) H 2 1.02 4.14 0.087 6. LP ( 3) F 1 / 23. RY*( 3) H 2 2.09 1.30 0.070 8. LP ( 1) F 3 / 24. RY*( 4) H 2 0.31 2.72 0.036 9. LP ( 2) F 3 / 7. LP*( 1) H 2 7.44 1.11 0.130 9. LP ( 2) F 3 / 23. RY*( 3) H 2 0.41 1.67 0.033 10. LP ( 3) F 3 / 7. LP*( 1) H 2 112.23 0.73 0.383 10. LP ( 3) F 3 / 21. RY*( 1) H 2 1.02 4.14 0.087 10. LP ( 3) F 3 / 23. RY*( 3) H 2 2.09 1.30 0.070 from unit 2 to unit 1 7. LP*( 1) H 2 / 12. RY*( 2) F 1 0.43 2.71 0.090 7. LP*( 1) H 2 / 13. RY*( 3) F 1 0.03 1.52 0.018 7. LP*( 1) H 2 / 15. RY*( 5) F 1 0.08 2.26 0.036 7. LP*( 1) H 2 / 20. RY*( 10) F 1 0.67 2.58 0.109 7. LP*( 1) H 2 / 26. RY*( 2) F 3 0.43 2.71 0.090 7. LP*( 1) H 2 / 27. RY*( 3) F 3 0.03 1.52 0.018 7. LP*( 1) H 2 / 29. RY*( 5) F 3 0.08 2.26 0.036 7. LP*( 1) H 2 / 34. RY*( 10) F 3 0.67 2.58 0.109 within unit 2 7. LP*( 1) H 2 / 23. RY*( 3) H 2 10.77 0.57 0.206 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2) 1. BD ( 1) F 1 - F 3 0.99933 -0.37221 22(r) 2. CR ( 1) F 1 1.00000 -24.54404 7(r),23(r) 3. CR ( 1) F 3 1.00000 -24.54404 7(r),23(r) 4. LP ( 1) F 1 0.99972 -0.42190 24(r) 5. LP ( 2) F 1 0.99967 -1.04050 7(r),23(r) 6. LP ( 3) F 1 0.88475 -0.66164 7(r),23(r),21(r),20(g) 8. LP ( 1) F 3 0.99972 -0.42190 24(r) 9. LP ( 2) F 3 0.99967 -1.04050 7(r),23(r) 10. LP ( 3) F 3 0.88475 -0.66164 7(r),23(r),21(r),34(g) 11. RY*( 1) F 1 0.00007 1.45658 12. RY*( 2) F 1 0.00004 2.77460 13. RY*( 3) F 1 0.00000 1.58655 14. RY*( 4) F 1 0.00000 1.18094 15. RY*( 5) F 1 0.00000 2.32976 16. RY*( 6) F 1 0.00000 1.82619 17. RY*( 7) F 1 0.00000 1.61120 18. RY*( 8) F 1 0.00000 1.90215 19. RY*( 9) F 1 0.00000 1.82782 20. RY*( 10) F 1 0.00000 2.64427 25. RY*( 1) F 3 0.00007 1.45658 26. RY*( 2) F 3 0.00004 2.77460 27. RY*( 3) F 3 0.00000 1.58655 28. RY*( 4) F 3 0.00000 1.18094 29. RY*( 5) F 3 0.00000 2.32976 30. RY*( 6) F 3 0.00000 1.82619 31. RY*( 7) F 3 0.00000 1.61120 32. RY*( 8) F 3 0.00000 1.90215 33. RY*( 9) F 3 0.00000 1.82782 34. RY*( 10) F 3 0.00000 2.64427 35. BD*( 1) F 1 - F 3 0.00000 -0.30474 ------------------------------- Total Lewis 8.76758 ( 99.9975%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00022 ( 0.0025%) ------------------------------- Total unit 1 8.76780 (100.0000%) Charge unit 1 0.23220 Molecular unit 2 (H) 7. LP*( 1) H 2 0.22956 0.06583 23(g),20(r),34(r),12(r) 26(r),15(r),29(r),13(r) 27(r) 21. RY*( 1) H 2 0.00089 3.47416 22. RY*( 2) H 2 0.00067 2.29053 23. RY*( 3) H 2 0.00065 0.63432 24. RY*( 4) H 2 0.00043 2.29627 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.22956 ( 98.8640%) Rydberg non-Lewis 0.00264 ( 1.1360%) ------------------------------- Total unit 2 0.23220 (100.0000%) Charge unit 2 0.26780 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----2030.4152 -2.2143 -1.8242 0.0011 0.0012 0.0013 Low frequencies --- 648.0981 915.2649 3516.5652 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.4556812 0.8691322 15.8034338 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 2 3 SGU SGG PIU Frequencies -- -2030.4152 648.0981 915.2649 Red. masses -- 1.0331 18.9984 1.0331 Frc consts -- 2.5094 4.7016 0.5099 IR Inten -- 2420.9625 0.0000 138.6994 Atom AN X Y Z X Y Z X Y Z 1 9 0.00 0.00 -0.03 0.00 0.00 0.71 0.03 0.00 0.00 2 1 0.00 0.00 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 3 9 0.00 0.00 -0.03 0.00 0.00 -0.71 0.03 0.00 0.00 4 PIU Frequencies -- 3516.5652 Red. masses -- 1.0331 Frc consts -- 7.5272 IR Inten -- 399.3835 Atom AN X Y Z 1 9 0.00 0.03 0.00 2 1 0.00 -1.00 0.00 3 9 0.00 0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 9 and mass 18.99840 Molecular mass: 39.00463 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 169.72440 169.72440 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.51032 Rotational constant (GHZ): 10.633363 1 imaginary frequencies ignored. Zero-point vibrational energy 30384.7 (Joules/Mol) 7.26212 (Kcal/Mol) Vibrational temperatures: 932.47 1316.86 5059.55 (Kelvin) Zero-point correction= 0.011573 (Hartree/Particle) Thermal correction to Energy= 0.014120 Thermal correction to Enthalpy= 0.015064 Thermal correction to Gibbs Free Energy= -0.009673 Sum of electronic and zero-point Energies= -200.122172 Sum of electronic and thermal Energies= -200.119625 Sum of electronic and thermal Enthalpies= -200.118681 Sum of electronic and thermal Free Energies= -200.143418 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.860 6.379 52.063 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 36.912 Rotational 0.592 1.987 13.269 Vibrational 7.379 1.411 0.505 Q Log10(Q) Ln(Q) Total Bot 0.281381D+05 4.449294 10.244878 Total V=0 0.592189D+10 9.772460 22.501921 Vib (Bot) 0.503005D-05 -5.298427 -12.200080 Vib (V=0) 0.105862D+01 0.024739 0.056963 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.957479D+07 6.981129 16.074645 Rotational 0.292120D+03 2.465562 5.677166 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 0.000001894 2 1 0.000000000 0.000000000 0.000000000 3 9 0.000000000 0.000000000 -0.000001894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000893 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001894 RMS 0.000001340 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 R2 A1 A2 R1 0.11270 R2 0.18929 0.11270 A1 0.00000 0.00000 0.51308 A2 0.00000 0.00000 0.00000 0.03476 ITU= 0 Eigenvalues --- -0.07659 0.03476 0.30199 0.51308 Eigenvalue 1 is -7.66D-02 should be greater than 0.000000 Eigenvector: R2 R1 A2 A1 1 0.70711 -0.70711 0.00000 0.00000 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.23D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11348 0.00000 0.00000 0.00001 0.00001 2.11349 R2 2.11348 0.00000 0.00000 0.00001 0.00001 2.11349 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.188472D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1184 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1184 -DE/DX = 0.0 ! ! A1 L(1,2,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|UB3LYP|6-31G(d,p)|F2H1(2)|CK2917|0 2-Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6 -31G(d,p) Freq||ck2917_h2-_mo_optimisation||0,2|F,-4.72081215,0.761421 31,-0.0321553931|H,-4.72081215,0.76142131,-1.150562|F,-4.72081215,0.76 142131,-2.2689686069||Version=EM64W-G09RevD.01|HF=-200.1337445|S2=0.75 2145|S2-1=0.|S2A=0.750002|RMSD=7.531e-010|RMSF=8.931e-007|ZeroPoint=0. 0115729|Thermal=0.0141197|Dipole=0.,0.,0.|DipoleDeriv=-0.1868701,0.,0. ,0.,0.3171009,0.,0.,0.,0.780722,0.3737401,0.,0.,0.,-0.6342017,0.,0.,0. ,-1.561444,-0.1868701,0.,0.,0.,0.3171009,0.,0.,0.,0.780722|Polar=3.634 3295,0.,1.566869,0.,0.,36.8591857|PG=D*H [O(H1),C*(F1.F1)]|NImag=1||0. 00777934,0.,0.11486305,0.,0.,0.11270129,-0.01556221,0.,0.,0.03112441,0 .,-0.22972849,0.,0.,0.45945699,0.,0.,0.07658562,0.,0.,-0.15317123,0.00 778287,0.,0.,-0.01556221,0.,0.,0.00777934,0.,0.11486544,0.,0.,-0.22972 849,0.,0.,0.11486305,0.,0.,-0.18928691,0.,0.,0.07658562,0.,0.,0.112701 29||0.,0.,-0.00000189,0.,0.,0.,0.,0.,0.00000189|||@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 09:52:32 2018.