Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/79169/Gau-13841.inp" -scrdir="/home/rzepa/run/79169/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13842. 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. 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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: ES64L-G09RevD.01 24-Apr-2013 22-Sep-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5287160.cx1b/rwf --------------------------------------------------------------------- # freq(vcd) rwb97xd/6-311g(d,p) pop(savenbos) integral=grid=ultrafine --------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,36=2,71=2,74=-58,75=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,40=1,73=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S(Iso=31) 0.42788 -0.86044 -0.40487 S(Iso=31) -0.42788 0.86044 -0.40487 F(Iso=18) -0.3655 -1.79074 0.71976 F(Iso=18) 0.3655 1.79074 0.71976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 16 0 0.427881 -0.860437 -0.404865 2 16 0 -0.427881 0.860437 -0.404865 3 9 0 -0.365499 -1.790745 0.719760 4 9 0 0.365499 1.790745 0.719760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 S 1.921909 0.000000 3 F 1.661236 2.880527 0.000000 4 F 2.880527 1.661236 3.655328 0.000000 Stoichiometry F2S2 Framework group C2[X(F2S2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.407522 0.870264 -0.404865 2 16 0 0.407522 -0.870264 -0.404865 3 9 0 0.407522 1.781651 0.719760 4 9 0 -0.407522 -1.781651 0.719760 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2399794 2.8471143 2.6577186 Standard basis: 6-311G(d,p) (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted cartesian basis functions of B symmetry. There are 44 symmetry adapted basis functions of A symmetry. There are 44 symmetry adapted basis functions of B symmetry. 88 basis functions, 156 primitive gaussians, 92 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 226.8619083812 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 226.8614963206 Hartrees. One-electron integrals computed using PRISM. NBasis= 88 RedAO= T EigKep= 1.27D-02 NBF= 44 44 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 44 44 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=23065774. 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(RwB97XD) = -996.013207674 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0011 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 88 NOA= 25 NOB= 25 NVA= 63 NVB= 63 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in symmetry-blocked form, NReq=23021999. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 5.25D-14 3.33D-08 XBig12= 2.12D+00 8.64D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.25D-14 3.33D-08 XBig12= 2.96D-02 8.06D-02. 3 vectors produced by pass 2 Test12= 5.25D-14 3.33D-08 XBig12= 3.81D-04 8.88D-03. 3 vectors produced by pass 3 Test12= 5.25D-14 3.33D-08 XBig12= 8.05D-06 1.46D-03. 3 vectors produced by pass 4 Test12= 5.25D-14 3.33D-08 XBig12= 2.16D-07 2.77D-04. 3 vectors produced by pass 5 Test12= 5.25D-14 3.33D-08 XBig12= 4.67D-09 2.41D-05. 3 vectors produced by pass 6 Test12= 5.25D-14 3.33D-08 XBig12= 6.36D-11 3.04D-06. 3 vectors produced by pass 7 Test12= 5.25D-14 3.33D-08 XBig12= 9.25D-13 3.19D-07. 1 vectors produced by pass 8 Test12= 5.25D-14 3.33D-08 XBig12= 1.38D-14 4.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 25 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = -170.4939 Anisotropy = 534.4859 XX= -159.9533 YX= 81.1109 ZX= 162.4664 XY= 9.2956 YY= -197.4219 ZY= 272.0261 XZ= 130.1971 YZ= 337.4964 ZZ= -154.1064 Eigenvalues: -495.8396 -201.4721 185.8301 2 S Isotropic = -170.4939 Anisotropy = 534.4859 XX= -159.9533 YX= 81.1109 ZX= -162.4664 XY= 9.2956 YY= -197.4219 ZY= -272.0261 XZ= -130.1971 YZ= -337.4964 ZZ= -154.1064 Eigenvalues: -495.8396 -201.4721 185.8301 3 F Isotropic = 356.1289 Anisotropy = 237.0410 XX= 275.1997 YX= -28.1576 ZX= 114.1281 XY= -83.8554 YY= 500.5156 ZY= -15.5657 XZ= 97.6123 YZ= 46.2508 ZZ= 292.6714 Eigenvalues: 169.5834 384.6471 514.1562 4 F Isotropic = 356.1289 Anisotropy = 237.0410 XX= 275.1997 YX= -28.1576 ZX= -114.1281 XY= -83.8554 YY= 500.5156 ZY= 15.5657 XZ= -97.6123 YZ= -46.2508 ZZ= 292.6714 Eigenvalues: 169.5834 384.6471 514.1562 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23022130. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.75D-14 1.11D-08 XBig12= 3.17D+01 3.18D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.75D-14 1.11D-08 XBig12= 4.63D+00 4.79D-01. 9 vectors produced by pass 2 Test12= 1.75D-14 1.11D-08 XBig12= 3.00D-01 1.53D-01. 9 vectors produced by pass 3 Test12= 1.75D-14 1.11D-08 XBig12= 8.89D-03 2.37D-02. 9 vectors produced by pass 4 Test12= 1.75D-14 1.11D-08 XBig12= 1.38D-04 2.61D-03. 9 vectors produced by pass 5 Test12= 1.75D-14 1.11D-08 XBig12= 4.46D-06 3.39D-04. 9 vectors produced by pass 6 Test12= 1.75D-14 1.11D-08 XBig12= 8.27D-08 7.33D-05. 8 vectors produced by pass 7 Test12= 1.75D-14 1.11D-08 XBig12= 1.03D-09 9.37D-06. 3 vectors produced by pass 8 Test12= 1.75D-14 1.11D-08 XBig12= 6.33D-12 5.92D-07. 3 vectors produced by pass 9 Test12= 1.75D-14 1.11D-08 XBig12= 3.94D-14 3.52D-08. InvSVY: IOpt=1 It= 1 EMax= 7.91D-16 Solved reduced A of dimension 77 with 9 vectors. Isotropic polarizability for W= 0.000000 33.05 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 -0.223200D+01 -0.406465D+02 0.000000D+00 2 0.107277D+02 -0.116564D+02 0.000000D+00 3 0.000000D+00 0.000000D+00 0.121724D+02 DQ contribution to OR G for W= 0.000000: 1 2 3 1 -0.536351D+01 -0.225325D+02 -0.405470D-05 2 0.686641D+00 -0.242473D+01 -0.167593D-05 3 0.000000D+00 -0.533519D-05 0.778825D+01 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.108288D+01 0.474896D+01 0.000000D+00 2 0.474896D+01 0.436400D+01 -0.107211D-05 3 0.000000D+00 -0.107211D-05 -0.499712D+01 OR G Eigenvalues: -4.9971 -3.8339 7.1150 Iso= 0.5720 Eigenvectors: (1) 0.000000 0.000000 1.000000 (2) 0.865298 -0.501258 0.000000 (3) 0.501258 0.865298 0.000000 w= 0.000000 a.u., Optical Rotation Beta= 0.5720 au. Molar Mass = 102.1168 grams/mole, [Alpha]D (static) = 216.51 deg. AAT (total): 0.2845 0.5668 -0.0271 -0.0425 0.1682 -0.3501 0.5769 -0.4922 -0.2731 0.2845 0.5668 0.0271 -0.0425 0.1682 0.3501 -0.5769 0.4922 -0.2731 -0.2880 -0.7408 0.7612 0.0718 -0.2310 0.0037 -1.0759 0.3010 0.3379 -0.2880 -0.7408 -0.7612 0.0718 -0.2310 -0.0037 1.0759 -0.3010 0.3379 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.13684 -89.13684 -24.81655 -24.81655 -8.17169 Alpha occ. eigenvalues -- -8.17161 -6.12338 -6.12317 -6.11694 -6.11645 Alpha occ. eigenvalues -- -6.10905 -6.10905 -1.31783 -1.31332 -0.96517 Alpha occ. eigenvalues -- -0.77473 -0.63273 -0.58350 -0.57531 -0.54507 Alpha occ. eigenvalues -- -0.54447 -0.52342 -0.44668 -0.38757 -0.38395 Alpha virt. eigenvalues -- -0.00252 0.00094 0.04798 0.21950 0.22332 Alpha virt. eigenvalues -- 0.23780 0.24428 0.28964 0.29617 0.40318 Alpha virt. eigenvalues -- 0.60156 0.62567 0.63785 0.71470 0.72423 Alpha virt. eigenvalues -- 0.77284 0.86816 0.87215 0.95916 0.96126 Alpha virt. eigenvalues -- 1.11124 1.11708 1.12901 1.13059 1.16528 Alpha virt. eigenvalues -- 1.19675 1.21333 1.56286 1.56301 1.63246 Alpha virt. eigenvalues -- 1.67283 1.71633 1.74176 1.79708 1.79842 Alpha virt. eigenvalues -- 3.86137 3.86149 3.86154 3.86241 3.86459 Alpha virt. eigenvalues -- 3.86821 3.86982 3.88513 4.09305 4.11766 Alpha virt. eigenvalues -- 6.13350 6.14060 6.16749 6.17967 6.18719 Alpha virt. eigenvalues -- 6.21285 7.47495 7.79067 17.23422 17.23516 Alpha virt. eigenvalues -- 17.27121 17.31161 17.32392 17.38966 66.78955 Alpha virt. eigenvalues -- 66.79841 188.63420 189.00136 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.427861 0.198094 0.046891 -0.021228 2 S 0.198094 15.427861 -0.021228 0.046891 3 F 0.046891 -0.021228 9.322577 0.000141 4 F -0.021228 0.046891 0.000141 9.322577 Mulliken charges: 1 1 S 0.348382 2 S 0.348382 3 F -0.348382 4 F -0.348382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.348382 2 S 0.348382 3 F -0.348382 4 F -0.348382 APT charges: 1 1 S 0.569150 2 S 0.569150 3 F -0.569150 4 F -0.569150 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.569150 2 S 0.569150 3 F -0.569150 4 F -0.569150 Electronic spatial extent (au): = 452.7319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9951 Tot= 1.9951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5805 YY= -38.2912 ZZ= -35.3506 XY= -2.4496 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4936 YY= -2.2171 ZZ= 0.7235 XY= -2.4496 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 8.1550 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3710 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3710 XYZ= -0.5139 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -72.0967 YYYY= -344.9687 ZZZZ= -91.6875 XXXY= 4.9665 XXXZ= 0.0000 YYYX= -4.6619 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.2951 XXZZ= -25.6071 YYZZ= -75.4160 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.2816 N-N= 2.268614963206D+02 E-N=-2.824707708814D+03 KE= 9.948884173497D+02 Symmetry A KE= 4.993857212439D+02 Symmetry B KE= 4.955026961059D+02 Exact polarizability: 24.028 -5.482 51.128 0.000 0.000 23.989 Approx polarizability: 28.006 -6.937 65.262 0.000 0.000 28.633 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 23746 in NPA, 31282 in NBO (2595225496 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.17842 2 S 1 S Cor( 2S) 1.99969 -9.02357 3 S 1 S Val( 3S) 1.79739 -0.83009 4 S 1 S Ryd( 4S) 0.01072 0.66868 5 S 1 S Ryd( 5S) 0.00001 14.17085 6 S 1 S Ryd( 6S) 0.00000 182.14216 7 S 1 px Cor( 2p) 1.99998 -6.11107 8 S 1 px Val( 3p) 1.40616 -0.33330 9 S 1 px Ryd( 4p) 0.00270 0.39788 10 S 1 px Ryd( 5p) 0.00031 2.01249 11 S 1 px Ryd( 6p) 0.00000 16.71731 12 S 1 py Cor( 2p) 1.99993 -6.11564 13 S 1 py Val( 3p) 0.97508 -0.27872 14 S 1 py Ryd( 4p) 0.00750 0.47205 15 S 1 py Ryd( 5p) 0.00042 2.06816 16 S 1 py Ryd( 6p) 0.00001 16.69507 17 S 1 pz Cor( 2p) 1.99998 -6.11258 18 S 1 pz Val( 3p) 1.28523 -0.31176 19 S 1 pz Ryd( 4p) 0.00428 0.37813 20 S 1 pz Ryd( 5p) 0.00023 2.05466 21 S 1 pz Ryd( 6p) 0.00000 16.71557 22 S 1 dxy Ryd( 3d) 0.01157 0.91459 23 S 1 dxz Ryd( 3d) 0.00463 0.83516 24 S 1 dyz Ryd( 3d) 0.01118 0.84256 25 S 1 dx2y2 Ryd( 3d) 0.01050 0.86529 26 S 1 dz2 Ryd( 3d) 0.00625 0.84481 27 S 2 S Cor( 1S) 2.00000 -88.17842 28 S 2 S Cor( 2S) 1.99969 -9.02357 29 S 2 S Val( 3S) 1.79739 -0.83009 30 S 2 S Ryd( 4S) 0.01072 0.66868 31 S 2 S Ryd( 5S) 0.00001 14.17085 32 S 2 S Ryd( 6S) 0.00000 182.14216 33 S 2 px Cor( 2p) 1.99998 -6.11107 34 S 2 px Val( 3p) 1.40616 -0.33330 35 S 2 px Ryd( 4p) 0.00270 0.39788 36 S 2 px Ryd( 5p) 0.00031 2.01249 37 S 2 px Ryd( 6p) 0.00000 16.71731 38 S 2 py Cor( 2p) 1.99993 -6.11564 39 S 2 py Val( 3p) 0.97508 -0.27872 40 S 2 py Ryd( 4p) 0.00750 0.47205 41 S 2 py Ryd( 5p) 0.00042 2.06816 42 S 2 py Ryd( 6p) 0.00001 16.69507 43 S 2 pz Cor( 2p) 1.99998 -6.11258 44 S 2 pz Val( 3p) 1.28523 -0.31176 45 S 2 pz Ryd( 4p) 0.00428 0.37813 46 S 2 pz Ryd( 5p) 0.00023 2.05466 47 S 2 pz Ryd( 6p) 0.00000 16.71557 48 S 2 dxy Ryd( 3d) 0.01157 0.91459 49 S 2 dxz Ryd( 3d) 0.00463 0.83516 50 S 2 dyz Ryd( 3d) 0.01118 0.84256 51 S 2 dx2y2 Ryd( 3d) 0.01050 0.86529 52 S 2 dz2 Ryd( 3d) 0.00625 0.84481 53 F 3 S Cor( 1S) 1.99997 -24.63139 54 F 3 S Val( 2S) 1.93390 -1.38910 55 F 3 S Ryd( 3S) 0.00109 1.71316 56 F 3 S Ryd( 4S) 0.00000 66.72254 57 F 3 px Val( 2p) 1.88492 -0.51143 58 F 3 px Ryd( 3p) 0.00032 1.40211 59 F 3 px Ryd( 4p) 0.00001 5.90308 60 F 3 py Val( 2p) 1.84258 -0.50875 61 F 3 py Ryd( 3p) 0.00006 1.42114 62 F 3 py Ryd( 4p) 0.00003 5.93981 63 F 3 pz Val( 2p) 1.80107 -0.50615 64 F 3 pz Ryd( 3p) 0.00028 1.41773 65 F 3 pz Ryd( 4p) 0.00002 5.91911 66 F 3 dxy Ryd( 3d) 0.00036 3.89482 67 F 3 dxz Ryd( 3d) 0.00048 3.92016 68 F 3 dyz Ryd( 3d) 0.00060 3.92595 69 F 3 dx2y2 Ryd( 3d) 0.00023 3.86341 70 F 3 dz2 Ryd( 3d) 0.00033 3.86629 71 F 4 S Cor( 1S) 1.99997 -24.63139 72 F 4 S Val( 2S) 1.93390 -1.38910 73 F 4 S Ryd( 3S) 0.00109 1.71316 74 F 4 S Ryd( 4S) 0.00000 66.72254 75 F 4 px Val( 2p) 1.88492 -0.51143 76 F 4 px Ryd( 3p) 0.00032 1.40211 77 F 4 px Ryd( 4p) 0.00001 5.90308 78 F 4 py Val( 2p) 1.84258 -0.50875 79 F 4 py Ryd( 3p) 0.00006 1.42114 80 F 4 py Ryd( 4p) 0.00003 5.93981 81 F 4 pz Val( 2p) 1.80107 -0.50615 82 F 4 pz Ryd( 3p) 0.00028 1.41773 83 F 4 pz Ryd( 4p) 0.00002 5.91911 84 F 4 dxy Ryd( 3d) 0.00036 3.89482 85 F 4 dxz Ryd( 3d) 0.00048 3.92016 86 F 4 dyz Ryd( 3d) 0.00060 3.92595 87 F 4 dx2y2 Ryd( 3d) 0.00023 3.86341 88 F 4 dz2 Ryd( 3d) 0.00033 3.86629 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.46625 9.99959 5.46386 0.07030 15.53375 S 2 0.46625 9.99959 5.46386 0.07030 15.53375 F 3 -0.46625 1.99997 7.46247 0.00381 9.46625 F 4 -0.46625 1.99997 7.46247 0.00381 9.46625 ======================================================================= * Total * 0.00000 23.99912 25.85266 0.14821 50.00000 Natural Population -------------------------------------------------------- Core 23.99912 ( 99.9963% of 24) Valence 25.85266 ( 99.4333% of 26) Natural Minimal Basis 49.85179 ( 99.7036% of 50) Natural Rydberg Basis 0.14821 ( 0.2964% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.80)3p( 3.67)4S( 0.01)3d( 0.04)4p( 0.01) S 2 [core]3S( 1.80)3p( 3.67)4S( 0.01)3d( 0.04)4p( 0.01) F 3 [core]2S( 1.93)2p( 5.53) F 4 [core]2S( 1.93)2p( 5.53) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 48.45321 1.54679 12 5 0 8 2 4 0.13 2(2) 1.90 48.45321 1.54679 12 5 0 8 2 4 0.13 3(1) 1.80 49.49313 0.50687 12 3 0 10 0 2 0.47 4(2) 1.80 49.49313 0.50687 12 3 0 10 0 2 0.47 5(1) 1.70 49.49313 0.50687 12 3 0 10 0 2 0.47 6(2) 1.70 49.49313 0.50687 12 3 0 10 0 2 0.47 7(1) 1.60 49.49313 0.50687 12 3 0 10 0 2 0.47 8(2) 1.60 49.49313 0.50687 12 3 0 10 0 2 0.47 9(1) 1.50 48.53882 1.46118 12 1 0 12 0 2 0.70 10(2) 1.50 48.53882 1.46118 12 1 0 12 0 2 0.70 11(1) 1.80 49.49313 0.50687 12 3 0 10 0 2 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 23.99912 ( 99.996% of 24) Valence Lewis 25.49402 ( 98.054% of 26) ================== ============================ Total Lewis 49.49313 ( 98.986% of 50) ----------------------------------------------------- Valence non-Lewis 0.41741 ( 0.835% of 50) Rydberg non-Lewis 0.08945 ( 0.179% of 50) ================== ============================ Total non-Lewis 0.50687 ( 1.014% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98901) BD ( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 12.99%)p 6.60( 85.77%)d 0.10( 1.24%) 0.0000 0.0000 -0.3555 -0.0590 -0.0011 0.0000 0.0000 -0.4151 -0.0037 0.0014 0.0002 0.0000 0.8213 0.0574 -0.0067 0.0006 0.0000 -0.0853 0.0119 0.0021 0.0000 0.0759 -0.0032 0.0161 0.0584 0.0547 ( 50.00%) 0.7071* S 2 s( 12.99%)p 6.60( 85.77%)d 0.10( 1.24%) 0.0000 0.0000 -0.3555 -0.0590 -0.0011 0.0000 0.0000 0.4151 0.0037 -0.0014 -0.0002 0.0000 -0.8213 -0.0574 0.0067 -0.0006 0.0000 -0.0853 0.0119 0.0021 0.0000 0.0759 0.0032 -0.0161 0.0584 0.0547 2. (1.99694) BD ( 1) S 1 - F 3 ( 26.54%) 0.5152* S 1 s( 7.45%)p12.25( 91.28%)d 0.17( 1.27%) 0.0000 0.0000 0.2579 0.0892 -0.0008 0.0000 0.0000 0.5189 0.0343 0.0000 -0.0011 0.0000 0.4364 0.0672 0.0086 -0.0004 0.0000 0.6663 0.0581 0.0039 -0.0012 0.0502 0.0740 0.0634 0.0082 0.0256 ( 73.46%) 0.8571* F 3 s( 13.19%)p 6.58( 86.74%)d 0.01( 0.08%) 0.0000 0.3631 0.0042 0.0000 -0.4528 0.0030 0.0018 -0.5207 0.0022 0.0012 -0.6255 0.0036 0.0021 0.0130 0.0155 0.0184 -0.0024 0.0048 3. (1.99694) BD ( 1) S 2 - F 4 ( 26.54%) 0.5152* S 2 s( 7.45%)p12.25( 91.28%)d 0.17( 1.27%) 0.0000 0.0000 -0.2579 -0.0892 0.0008 0.0000 0.0000 0.5189 0.0343 0.0000 -0.0011 0.0000 0.4364 0.0672 0.0086 -0.0004 0.0000 -0.6663 -0.0581 -0.0039 0.0012 -0.0502 0.0740 0.0634 -0.0082 -0.0256 ( 73.46%) 0.8571* F 4 s( 13.19%)p 6.58( 86.74%)d 0.01( 0.08%) 0.0000 -0.3631 -0.0042 0.0000 -0.4528 0.0030 0.0018 -0.5207 0.0022 0.0012 0.6255 -0.0036 -0.0021 -0.0130 0.0155 0.0184 0.0024 -0.0048 4. (2.00000) CR ( 1) S 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99969) CR ( 2) S 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99998) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99993) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99969) CR ( 2) S 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99993) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99997) 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 0.0000 0.0000 0.0000 15. (1.99997) CR ( 1) F 4 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 0.0000 0.0000 0.0000 16. (1.99884) LP ( 1) S 1 s( 80.08%)p 0.25( 19.90%)d 0.00( 0.02%) 0.0000 0.0000 0.8947 -0.0194 -0.0002 0.0000 0.0000 -0.3686 0.0042 0.0024 0.0002 0.0000 0.1804 0.0079 -0.0020 -0.0002 0.0000 -0.1744 0.0025 0.0032 0.0000 0.0026 -0.0111 -0.0076 0.0017 0.0024 17. (1.80654) LP ( 2) S 1 s( 0.49%)p99.99( 99.28%)d 0.48( 0.23%) 0.0000 -0.0004 0.0697 -0.0011 -0.0003 0.0000 0.0000 0.6409 -0.0278 0.0058 0.0000 0.0004 0.2794 -0.0088 -0.0024 0.0001 -0.0002 -0.7088 0.0272 -0.0030 0.0000 -0.0171 -0.0174 0.0286 0.0299 -0.0023 18. (1.99884) LP ( 1) S 2 s( 80.08%)p 0.25( 19.90%)d 0.00( 0.02%) 0.0000 0.0000 0.8947 -0.0194 -0.0002 0.0000 0.0000 0.3686 -0.0042 -0.0024 -0.0002 0.0000 -0.1804 -0.0079 0.0020 0.0002 0.0000 -0.1744 0.0025 0.0032 0.0000 0.0026 0.0111 0.0076 0.0017 0.0024 19. (1.80654) LP ( 2) S 2 s( 0.49%)p99.99( 99.28%)d 0.48( 0.23%) 0.0000 -0.0004 0.0697 -0.0011 -0.0003 0.0000 0.0000 -0.6409 0.0278 -0.0058 0.0000 -0.0004 -0.2794 0.0088 0.0024 -0.0001 -0.0002 -0.7088 0.0272 -0.0030 0.0000 -0.0171 0.0174 -0.0286 0.0299 -0.0023 20. (1.99868) LP ( 1) F 3 s( 84.48%)p 0.18( 15.52%)d 0.00( 0.00%) 0.0000 0.9191 -0.0022 0.0000 0.2800 -0.0022 0.0012 0.0780 -0.0033 0.0013 0.2658 -0.0035 0.0016 -0.0013 -0.0022 -0.0005 -0.0017 -0.0010 21. (1.98774) LP ( 2) F 3 s( 0.07%)p99.99( 99.92%)d 0.26( 0.02%) 0.0000 0.0258 -0.0005 0.0000 -0.6821 -0.0012 -0.0001 -0.2243 -0.0003 0.0001 0.6954 0.0011 0.0002 0.0065 0.0017 -0.0031 0.0027 -0.0107 22. (1.96377) LP ( 3) F 3 s( 2.26%)p43.23( 97.72%)d 0.01( 0.02%) -0.0001 0.1503 -0.0013 0.0001 -0.5010 -0.0015 -0.0004 0.8198 0.0018 0.0014 -0.2326 -0.0010 0.0001 -0.0017 0.0063 -0.0060 0.0097 0.0042 23. (1.99868) LP ( 1) F 4 s( 84.48%)p 0.18( 15.52%)d 0.00( 0.00%) 0.0000 0.9191 -0.0022 0.0000 -0.2800 0.0022 -0.0012 -0.0780 0.0033 -0.0013 0.2658 -0.0035 0.0016 -0.0013 0.0022 0.0005 -0.0017 -0.0010 24. (1.98774) LP ( 2) F 4 s( 0.07%)p99.99( 99.92%)d 0.26( 0.02%) 0.0000 0.0258 -0.0005 0.0000 0.6821 0.0012 0.0001 0.2243 0.0003 -0.0001 0.6954 0.0011 0.0002 0.0065 -0.0017 0.0031 0.0027 -0.0107 25. (1.96377) LP ( 3) F 4 s( 2.26%)p43.23( 97.72%)d 0.01( 0.02%) -0.0001 0.1503 -0.0013 0.0001 0.5010 0.0015 0.0004 -0.8198 -0.0018 -0.0014 -0.2326 -0.0010 0.0001 -0.0017 -0.0063 0.0060 0.0097 0.0042 26. (0.02716) RY*( 1) S 1 s( 11.56%)p 1.73( 19.96%)d 5.92( 68.48%) 0.0000 0.0000 -0.0191 0.3395 -0.0024 0.0004 0.0000 -0.0653 0.1181 0.0341 -0.0108 0.0000 -0.0856 0.3162 0.0430 -0.0003 0.0000 -0.0962 0.2438 0.0464 -0.0100 0.4219 0.1341 0.6214 -0.3108 0.0782 27. (0.00857) RY*( 2) S 1 s( 5.65%)p 4.48( 25.34%)d12.21( 69.00%) 0.0000 0.0000 -0.0171 0.2371 -0.0060 -0.0004 0.0000 -0.0172 -0.0002 -0.0149 -0.0037 0.0000 0.1248 -0.4522 0.0566 -0.0086 0.0000 0.0254 -0.1701 0.0016 -0.0046 -0.2396 -0.3037 0.1546 -0.6088 -0.3818 28. (0.00412) RY*( 3) S 1 s( 0.00%)p 1.00( 2.15%)d45.49( 97.85%) 0.0000 0.0000 0.0003 0.0032 -0.0004 0.0000 0.0000 0.0148 0.1058 -0.0054 -0.0055 0.0000 0.0033 0.0441 0.0025 -0.0032 0.0000 -0.0215 -0.0870 0.0036 0.0063 0.5741 0.1835 -0.3346 0.0344 -0.7085 29. (0.00163) RY*( 4) S 1 s( 2.52%)p27.37( 68.94%)d11.33( 28.54%) 0.0000 0.0000 0.0039 0.1583 -0.0099 -0.0021 0.0000 -0.0063 -0.5115 0.1640 -0.0027 0.0000 -0.0022 -0.4124 -0.2750 -0.0417 0.0000 0.0080 0.3894 -0.0402 0.0101 0.3390 0.0535 -0.2737 -0.1613 0.2583 30. (0.00090) RY*( 5) S 1 s( 17.09%)p 3.40( 58.09%)d 1.45( 24.82%) 0.0000 0.0000 -0.0239 0.4092 -0.0538 0.0009 0.0000 -0.0368 0.1615 0.2794 0.0127 0.0000 0.0138 0.2302 0.2736 -0.0020 0.0000 -0.0280 0.4498 0.3793 0.0171 -0.2752 -0.1244 -0.3865 0.0122 -0.0860 31. (0.00029) RY*( 6) S 1 s( 0.65%)p87.71( 56.89%)d65.45( 42.46%) 0.0000 0.0000 -0.0111 0.0727 0.0320 -0.0077 0.0000 -0.0536 -0.0057 -0.3887 0.0080 0.0000 0.0013 -0.4260 0.2177 -0.0506 0.0000 -0.0087 0.4281 -0.0049 0.0094 -0.1810 0.3615 0.2673 0.3648 -0.2380 32. (0.00024) RY*( 7) S 1 s( 1.01%)p53.98( 54.54%)d44.00( 44.45%) 0.0000 0.0000 -0.0018 0.0975 -0.0245 0.0001 0.0000 0.0149 0.4456 -0.3748 -0.0130 0.0000 0.0095 -0.2011 0.3720 0.0542 0.0000 -0.0409 -0.0934 -0.1168 -0.0083 0.2028 0.1546 -0.3551 -0.2609 0.4304 33. (0.00007) RY*( 8) S 1 s( 4.60%)p16.28( 74.92%)d 4.45( 20.47%) 34. (0.00001) RY*( 9) S 1 s( 50.80%)p 0.46( 23.42%)d 0.51( 25.78%) 35. (0.00000) RY*(10) S 1 s( 99.36%)p 0.00( 0.27%)d 0.00( 0.37%) 36. (0.00001) RY*(11) S 1 s( 2.04%)p45.77( 93.34%)d 2.26( 4.62%) 37. (0.00000) RY*(12) S 1 s( 0.02%)p99.99( 99.95%)d 1.85( 0.03%) 38. (0.00001) RY*(13) S 1 s( 1.53%)p24.19( 36.94%)d40.28( 61.53%) 39. (0.00000) RY*(14) S 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 40. (0.00000) RY*(15) S 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 41. (0.00000) RY*(16) S 1 s( 0.01%)p99.99( 99.81%)d18.43( 0.18%) 42. (0.00001) RY*(17) S 1 s( 2.15%)p41.47( 89.26%)d 3.99( 8.59%) 43. (0.02716) RY*( 1) S 2 s( 11.56%)p 1.73( 19.96%)d 5.92( 68.48%) 0.0000 0.0000 -0.0191 0.3395 -0.0024 0.0004 0.0000 0.0653 -0.1181 -0.0341 0.0108 0.0000 0.0856 -0.3162 -0.0430 0.0003 0.0000 -0.0962 0.2438 0.0464 -0.0100 0.4219 -0.1341 -0.6214 -0.3108 0.0782 44. (0.00857) RY*( 2) S 2 s( 5.65%)p 4.48( 25.34%)d12.21( 69.00%) 0.0000 0.0000 -0.0171 0.2371 -0.0060 -0.0004 0.0000 0.0172 0.0002 0.0149 0.0037 0.0000 -0.1248 0.4522 -0.0566 0.0086 0.0000 0.0254 -0.1701 0.0016 -0.0046 -0.2396 0.3037 -0.1546 -0.6088 -0.3818 45. (0.00412) RY*( 3) S 2 s( 0.00%)p 1.00( 2.15%)d45.49( 97.85%) 0.0000 0.0000 0.0003 0.0032 -0.0004 0.0000 0.0000 -0.0148 -0.1058 0.0054 0.0055 0.0000 -0.0033 -0.0441 -0.0025 0.0032 0.0000 -0.0215 -0.0870 0.0036 0.0063 0.5741 -0.1835 0.3346 0.0344 -0.7085 46. (0.00163) RY*( 4) S 2 s( 2.52%)p27.37( 68.94%)d11.33( 28.54%) 0.0000 0.0000 0.0039 0.1583 -0.0099 -0.0021 0.0000 0.0063 0.5115 -0.1640 0.0027 0.0000 0.0022 0.4124 0.2750 0.0417 0.0000 0.0080 0.3894 -0.0402 0.0101 0.3390 -0.0535 0.2737 -0.1613 0.2583 47. (0.00090) RY*( 5) S 2 s( 17.09%)p 3.40( 58.09%)d 1.45( 24.82%) 0.0000 0.0000 -0.0239 0.4092 -0.0538 0.0009 0.0000 0.0368 -0.1615 -0.2794 -0.0127 0.0000 -0.0138 -0.2302 -0.2736 0.0020 0.0000 -0.0280 0.4498 0.3793 0.0171 -0.2752 0.1244 0.3865 0.0122 -0.0860 48. (0.00029) RY*( 6) S 2 s( 0.65%)p87.71( 56.89%)d65.45( 42.46%) 0.0000 0.0000 -0.0111 0.0727 0.0320 -0.0077 0.0000 0.0536 0.0057 0.3887 -0.0080 0.0000 -0.0013 0.4260 -0.2177 0.0506 0.0000 -0.0087 0.4281 -0.0049 0.0094 -0.1810 -0.3615 -0.2673 0.3648 -0.2380 49. (0.00024) RY*( 7) S 2 s( 1.01%)p53.98( 54.54%)d44.00( 44.45%) 0.0000 0.0000 -0.0018 0.0975 -0.0245 0.0001 0.0000 -0.0149 -0.4456 0.3748 0.0130 0.0000 -0.0095 0.2011 -0.3720 -0.0542 0.0000 -0.0409 -0.0934 -0.1168 -0.0083 0.2028 -0.1546 0.3551 -0.2609 0.4304 50. (0.00007) RY*( 8) S 2 s( 4.60%)p16.28( 74.92%)d 4.45( 20.47%) 51. (0.00001) RY*( 9) S 2 s( 50.80%)p 0.46( 23.42%)d 0.51( 25.78%) 52. (0.00000) RY*(10) S 2 s( 99.36%)p 0.00( 0.27%)d 0.00( 0.37%) 53. (0.00001) RY*(11) S 2 s( 2.04%)p45.77( 93.34%)d 2.26( 4.62%) 54. (0.00000) RY*(12) S 2 s( 0.02%)p99.99( 99.95%)d 1.85( 0.03%) 55. (0.00001) RY*(13) S 2 s( 1.53%)p24.19( 36.94%)d40.28( 61.53%) 56. (0.00000) RY*(14) S 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 57. (0.00000) RY*(15) S 2 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 58. (0.00000) RY*(16) S 2 s( 0.01%)p99.99( 99.81%)d18.43( 0.18%) 59. (0.00001) RY*(17) S 2 s( 2.15%)p41.47( 89.26%)d 3.99( 8.59%) 60. (0.00138) RY*( 1) F 3 s( 70.85%)p 0.38( 26.65%)d 0.04( 2.50%) 0.0000 0.0005 0.8417 -0.0003 -0.0016 -0.3697 -0.0177 -0.0019 0.0049 0.1108 -0.0019 -0.3406 0.0353 -0.0561 -0.0950 -0.1082 0.0209 -0.0261 61. (0.00018) RY*( 2) F 3 s( 0.67%)p99.99( 77.79%)d32.28( 21.54%) 0.0000 0.0000 0.0816 -0.0032 0.0033 0.6880 -0.0322 0.0016 0.0833 -0.0540 -0.0029 -0.5388 0.0588 0.2250 0.0746 -0.1219 0.0982 -0.3670 62. (0.00011) RY*( 3) F 3 s( 16.97%)p 4.20( 71.33%)d 0.69( 11.71%) 0.0000 0.0015 0.4119 0.0045 0.0016 0.4690 0.1385 -0.0006 -0.4064 -0.0494 0.0031 0.5393 0.1254 -0.1105 0.0755 -0.1508 0.2254 0.1600 63. (0.00004) RY*( 4) F 3 s( 1.36%)p17.61( 24.02%)d54.71( 74.62%) 64. (0.00001) RY*( 5) F 3 s( 2.92%)p26.73( 78.15%)d 6.47( 18.92%) 65. (0.00000) RY*( 6) F 3 s( 0.34%)p99.99( 98.65%)d 2.97( 1.01%) 66. (0.00000) RY*( 7) F 3 s( 99.88%)p 0.00( 0.04%)d 0.00( 0.08%) 67. (0.00000) RY*( 8) F 3 s( 0.87%)p99.99( 98.95%)d 0.20( 0.17%) 68. (0.00000) RY*( 9) F 3 s( 1.13%)p 8.09( 9.13%)d79.50( 89.74%) 69. (0.00000) RY*(10) F 3 s( 0.26%)p99.99( 97.40%)d 9.16( 2.34%) 70. (0.00000) RY*(11) F 3 s( 3.22%)p 0.72( 2.31%)d29.33( 94.47%) 71. (0.00000) RY*(12) F 3 s( 1.54%)p 0.63( 0.96%)d63.50( 97.50%) 72. (0.00000) RY*(13) F 3 s( 0.00%)p 1.00( 14.73%)d 5.79( 85.27%) 73. (0.00138) RY*( 1) F 4 s( 70.85%)p 0.38( 26.65%)d 0.04( 2.50%) 0.0000 0.0005 0.8417 -0.0003 0.0016 0.3697 0.0177 0.0019 -0.0049 -0.1108 -0.0019 -0.3406 0.0353 -0.0561 0.0950 0.1082 0.0209 -0.0261 74. (0.00018) RY*( 2) F 4 s( 0.67%)p99.99( 77.79%)d32.28( 21.54%) 0.0000 0.0000 0.0816 -0.0032 -0.0033 -0.6880 0.0322 -0.0016 -0.0833 0.0540 -0.0029 -0.5388 0.0588 0.2250 -0.0746 0.1219 0.0982 -0.3670 75. (0.00011) RY*( 3) F 4 s( 16.97%)p 4.20( 71.33%)d 0.69( 11.71%) 0.0000 0.0015 0.4119 0.0045 -0.0016 -0.4690 -0.1385 0.0006 0.4064 0.0494 0.0031 0.5393 0.1254 -0.1105 -0.0755 0.1508 0.2254 0.1600 76. (0.00004) RY*( 4) F 4 s( 1.36%)p17.61( 24.02%)d54.71( 74.62%) 77. (0.00001) RY*( 5) F 4 s( 2.92%)p26.73( 78.15%)d 6.47( 18.92%) 78. (0.00000) RY*( 6) F 4 s( 0.34%)p99.99( 98.65%)d 2.97( 1.01%) 79. (0.00000) RY*( 7) F 4 s( 99.88%)p 0.00( 0.04%)d 0.00( 0.08%) 80. (0.00000) RY*( 8) F 4 s( 0.87%)p99.99( 98.95%)d 0.20( 0.17%) 81. (0.00000) RY*( 9) F 4 s( 1.13%)p 8.09( 9.13%)d79.50( 89.74%) 82. (0.00000) RY*(10) F 4 s( 0.26%)p99.99( 97.40%)d 9.16( 2.34%) 83. (0.00000) RY*(11) F 4 s( 3.22%)p 0.72( 2.31%)d29.33( 94.47%) 84. (0.00000) RY*(12) F 4 s( 1.54%)p 0.63( 0.96%)d63.50( 97.50%) 85. (0.00000) RY*(13) F 4 s( 0.00%)p 1.00( 14.73%)d 5.79( 85.27%) 86. (0.05947) BD*( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 12.99%)p 6.60( 85.77%)d 0.10( 1.24%) 0.0000 0.0000 -0.3555 -0.0590 -0.0011 0.0000 0.0000 -0.4151 -0.0037 0.0014 0.0002 0.0000 0.8213 0.0574 -0.0067 0.0006 0.0000 -0.0853 0.0119 0.0021 0.0000 0.0759 -0.0032 0.0161 0.0584 0.0547 ( 50.00%) -0.7071* S 2 s( 12.99%)p 6.60( 85.77%)d 0.10( 1.24%) 0.0000 0.0000 -0.3555 -0.0590 -0.0011 0.0000 0.0000 0.4151 0.0037 -0.0014 -0.0002 0.0000 -0.8213 -0.0574 0.0067 -0.0006 0.0000 -0.0853 0.0119 0.0021 0.0000 0.0759 0.0032 -0.0161 0.0584 0.0547 87. (0.17897) BD*( 1) S 1 - F 3 ( 73.46%) 0.8571* S 1 s( 7.45%)p12.25( 91.28%)d 0.17( 1.27%) 0.0000 0.0000 0.2579 0.0892 -0.0008 0.0000 0.0000 0.5189 0.0343 0.0000 -0.0011 0.0000 0.4364 0.0672 0.0086 -0.0004 0.0000 0.6663 0.0581 0.0039 -0.0012 0.0502 0.0740 0.0634 0.0082 0.0256 ( 26.54%) -0.5152* F 3 s( 13.19%)p 6.58( 86.74%)d 0.01( 0.08%) 0.0000 0.3631 0.0042 0.0000 -0.4528 0.0030 0.0018 -0.5207 0.0022 0.0012 -0.6255 0.0036 0.0021 0.0130 0.0155 0.0184 -0.0024 0.0048 88. (0.17897) BD*( 1) S 2 - F 4 ( 73.46%) 0.8571* S 2 s( 7.45%)p12.25( 91.28%)d 0.17( 1.27%) 0.0000 0.0000 -0.2579 -0.0892 0.0008 0.0000 0.0000 0.5189 0.0343 0.0000 -0.0011 0.0000 0.4364 0.0672 0.0086 -0.0004 0.0000 -0.6663 -0.0581 -0.0039 0.0012 -0.0502 0.0740 0.0634 -0.0082 -0.0256 ( 26.54%) -0.5152* F 4 s( 13.19%)p 6.58( 86.74%)d 0.01( 0.08%) 0.0000 -0.3631 -0.0042 0.0000 -0.4528 0.0030 0.0018 -0.5207 0.0022 0.0012 0.6255 -0.0036 -0.0021 -0.0130 0.0155 0.0184 0.0024 -0.0048 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) S 1 - S 2 90.0 295.1 85.8 295.6 4.2 85.8 115.6 4.2 2. BD ( 1) S 1 - F 3 47.4 48.2 46.0 42.8 4.1 -- -- -- 3. BD ( 1) S 2 - F 4 47.4 228.2 46.0 222.8 4.1 -- -- -- 17. LP ( 2) S 1 -- -- 135.4 23.5 -- -- -- -- 19. LP ( 2) S 2 -- -- 135.4 203.5 -- -- -- -- 21. LP ( 2) F 3 -- -- 45.9 198.2 -- -- -- -- 22. LP ( 3) F 3 -- -- 103.6 121.4 -- -- -- -- 24. LP ( 2) F 4 -- -- 45.9 18.2 -- -- -- -- 25. LP ( 3) F 4 -- -- 103.6 301.4 -- -- -- -- 87. BD*( 1) S 1 - F 3 47.4 48.2 46.0 42.8 4.1 -- -- -- 88. BD*( 1) S 2 - F 4 47.4 228.2 46.0 222.8 4.1 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) S 1 - S 2 / 87. BD*( 1) S 1 - F 3 2.29 0.82 0.041 1. BD ( 1) S 1 - S 2 / 88. BD*( 1) S 2 - F 4 2.29 0.82 0.041 2. BD ( 1) S 1 - F 3 / 46. RY*( 4) S 2 0.58 1.74 0.028 2. BD ( 1) S 1 - F 3 / 86. BD*( 1) S 1 - S 2 0.72 1.00 0.024 3. BD ( 1) S 2 - F 4 / 29. RY*( 4) S 1 0.58 1.74 0.028 3. BD ( 1) S 2 - F 4 / 86. BD*( 1) S 1 - S 2 0.72 1.00 0.024 5. CR ( 2) S 1 / 44. RY*( 2) S 2 0.55 9.69 0.065 5. CR ( 2) S 1 / 87. BD*( 1) S 1 - F 3 0.57 9.07 0.067 10. CR ( 2) S 2 / 27. RY*( 2) S 1 0.55 9.69 0.065 10. CR ( 2) S 2 / 88. BD*( 1) S 2 - F 4 0.57 9.07 0.067 16. LP ( 1) S 1 / 46. RY*( 4) S 2 0.65 1.64 0.029 17. LP ( 2) S 1 / 43. RY*( 1) S 2 5.49 1.09 0.072 17. LP ( 2) S 1 / 44. RY*( 2) S 2 0.66 1.05 0.025 17. LP ( 2) S 1 / 88. BD*( 1) S 2 - F 4 38.98 0.43 0.116 18. LP ( 1) S 2 / 29. RY*( 4) S 1 0.65 1.64 0.029 19. LP ( 2) S 2 / 26. RY*( 1) S 1 5.49 1.09 0.072 19. LP ( 2) S 2 / 27. RY*( 2) S 1 0.66 1.05 0.025 19. LP ( 2) S 2 / 87. BD*( 1) S 1 - F 3 38.98 0.43 0.116 20. LP ( 1) F 3 / 30. RY*( 5) S 1 1.52 2.72 0.057 21. LP ( 2) F 3 / 28. RY*( 3) S 1 2.89 1.30 0.055 22. LP ( 3) F 3 / 27. RY*( 2) S 1 3.46 1.20 0.058 22. LP ( 3) F 3 / 86. BD*( 1) S 1 - S 2 9.02 0.66 0.069 23. LP ( 1) F 4 / 47. RY*( 5) S 2 1.52 2.72 0.057 24. LP ( 2) F 4 / 45. RY*( 3) S 2 2.89 1.30 0.055 25. LP ( 3) F 4 / 44. RY*( 2) S 2 3.46 1.20 0.058 25. LP ( 3) F 4 / 86. BD*( 1) S 1 - S 2 9.02 0.66 0.069 87. BD*( 1) S 1 - F 3 / 26. RY*( 1) S 1 6.78 0.66 0.185 87. BD*( 1) S 1 - F 3 / 27. RY*( 2) S 1 1.01 0.62 0.073 87. BD*( 1) S 1 - F 3 / 86. BD*( 1) S 1 - S 2 0.84 0.08 0.022 88. BD*( 1) S 2 - F 4 / 43. RY*( 1) S 2 6.78 0.66 0.185 88. BD*( 1) S 2 - F 4 / 44. RY*( 2) S 2 1.01 0.62 0.073 88. BD*( 1) S 2 - F 4 / 86. BD*( 1) S 1 - S 2 0.84 0.08 0.022 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2S2) 1. BD ( 1) S 1 - S 2 1.98901 -0.77903 87(g),88(g) 2. BD ( 1) S 1 - F 3 1.99694 -0.87288 86(g),46(v) 3. BD ( 1) S 2 - F 4 1.99694 -0.87288 86(g),29(v) 4. CR ( 1) S 1 2.00000 -88.17842 5. CR ( 2) S 1 1.99969 -9.02355 87(g),44(v) 6. CR ( 3) S 1 1.99998 -6.11107 7. CR ( 4) S 1 1.99993 -6.11562 8. CR ( 5) S 1 1.99998 -6.11254 9. CR ( 1) S 2 2.00000 -88.17842 10. CR ( 2) S 2 1.99969 -9.02355 88(g),27(v) 11. CR ( 3) S 2 1.99998 -6.11107 12. CR ( 4) S 2 1.99993 -6.11562 13. CR ( 5) S 2 1.99998 -6.11254 14. CR ( 1) F 3 1.99997 -24.63151 15. CR ( 1) F 4 1.99997 -24.63151 16. LP ( 1) S 1 1.99884 -0.78058 46(v) 17. LP ( 2) S 1 1.80654 -0.38677 88(v),43(v),44(v) 18. LP ( 1) S 2 1.99884 -0.78058 29(v) 19. LP ( 2) S 2 1.80654 -0.38677 87(v),26(v),27(v) 20. LP ( 1) F 3 1.99868 -1.24457 30(v) 21. LP ( 2) F 3 1.98774 -0.51906 28(v) 22. LP ( 3) F 3 1.96377 -0.53608 86(v),27(v) 23. LP ( 1) F 4 1.99868 -1.24457 47(v) 24. LP ( 2) F 4 1.98774 -0.51906 45(v) 25. LP ( 3) F 4 1.96377 -0.53608 86(v),44(v) 26. RY*( 1) S 1 0.02716 0.70108 27. RY*( 2) S 1 0.00857 0.66538 28. RY*( 3) S 1 0.00412 0.78296 29. RY*( 4) S 1 0.00163 0.86217 30. RY*( 5) S 1 0.00090 1.47066 31. RY*( 6) S 1 0.00029 0.80952 32. RY*( 7) S 1 0.00024 1.03582 33. RY*( 8) S 1 0.00007 1.46904 34. RY*( 9) S 1 0.00001 0.78390 35. RY*( 10) S 1 0.00000 14.08060 36. RY*( 11) S 1 0.00001 1.68177 37. RY*( 12) S 1 0.00000 16.65697 38. RY*( 13) S 1 0.00001 0.79384 39. RY*( 14) S 1 0.00000 16.68066 40. RY*( 15) S 1 0.00000 182.18630 41. RY*( 16) S 1 0.00000 16.50345 42. RY*( 17) S 1 0.00001 1.57944 43. RY*( 1) S 2 0.02716 0.70108 44. RY*( 2) S 2 0.00857 0.66538 45. RY*( 3) S 2 0.00412 0.78296 46. RY*( 4) S 2 0.00163 0.86217 47. RY*( 5) S 2 0.00090 1.47066 48. RY*( 6) S 2 0.00029 0.80952 49. RY*( 7) S 2 0.00024 1.03582 50. RY*( 8) S 2 0.00007 1.46904 51. RY*( 9) S 2 0.00001 0.78390 52. RY*( 10) S 2 0.00000 14.08060 53. RY*( 11) S 2 0.00001 1.68177 54. RY*( 12) S 2 0.00000 16.65697 55. RY*( 13) S 2 0.00001 0.79384 56. RY*( 14) S 2 0.00000 16.68066 57. RY*( 15) S 2 0.00000 182.18630 58. RY*( 16) S 2 0.00000 16.50345 59. RY*( 17) S 2 0.00001 1.57944 60. RY*( 1) F 3 0.00138 1.75545 61. RY*( 2) F 3 0.00018 2.03160 62. RY*( 3) F 3 0.00011 1.46602 63. RY*( 4) F 3 0.00004 3.67425 64. RY*( 5) F 3 0.00001 1.84914 65. RY*( 6) F 3 0.00000 5.81720 66. RY*( 7) F 3 0.00000 66.65441 67. RY*( 8) F 3 0.00000 5.92107 68. RY*( 9) F 3 0.00000 3.64517 69. RY*( 10) F 3 0.00000 5.84732 70. RY*( 11) F 3 0.00000 3.85205 71. RY*( 12) F 3 0.00000 3.86358 72. RY*( 13) F 3 0.00000 3.53452 73. RY*( 1) F 4 0.00138 1.75545 74. RY*( 2) F 4 0.00018 2.03160 75. RY*( 3) F 4 0.00011 1.46602 76. RY*( 4) F 4 0.00004 3.67425 77. RY*( 5) F 4 0.00001 1.84914 78. RY*( 6) F 4 0.00000 5.81720 79. RY*( 7) F 4 0.00000 66.65441 80. RY*( 8) F 4 0.00000 5.92107 81. RY*( 9) F 4 0.00000 3.64517 82. RY*( 10) F 4 0.00000 5.84732 83. RY*( 11) F 4 0.00000 3.85205 84. RY*( 12) F 4 0.00000 3.86358 85. RY*( 13) F 4 0.00000 3.53452 86. BD*( 1) S 1 - S 2 0.05947 0.12800 87. BD*( 1) S 1 - F 3 0.17897 0.04558 88(v),26(g),27(g),86(g) 88. BD*( 1) S 2 - F 4 0.17897 0.04558 87(v),43(g),44(g),86(g) ------------------------------- Total Lewis 49.49313 ( 98.9863%) Valence non-Lewis 0.41741 ( 0.8348%) Rydberg non-Lewis 0.08945 ( 0.1789%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 9 4 15 14 5 10 7 12 13 8 Sorting of NBOs: 6 11 20 23 3 2 16 18 1 22 Sorting of NBOs: 25 21 24 19 17 88 87 86 27 44 Sorting of NBOs: 26 43 45 28 34 51 55 38 31 48 Sorting of NBOs: 29 46 32 49 62 75 33 50 47 30 Sorting of NBOs: 42 59 36 53 60 73 77 64 61 74 Sorting of NBOs: 72 85 81 68 76 63 83 70 84 71 Sorting of NBOs: 65 78 69 82 80 67 52 35 58 41 Sorting of NBOs: 54 37 56 39 79 66 40 57 Reordering of NBOs for storage: 9 4 15 14 5 10 7 12 13 8 Reordering of NBOs for storage: 6 11 20 23 3 2 16 18 1 22 Reordering of NBOs for storage: 25 21 24 19 17 88 87 86 27 44 Reordering of NBOs for storage: 26 43 45 28 34 51 55 38 31 48 Reordering of NBOs for storage: 29 46 32 49 62 75 33 50 47 30 Reordering of NBOs for storage: 42 59 36 53 60 73 77 64 61 74 Reordering of NBOs for storage: 72 85 81 68 76 63 83 70 84 71 Reordering of NBOs for storage: 65 78 69 82 80 67 52 35 58 41 Reordering of NBOs for storage: 54 37 56 39 79 66 40 57 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR LP LP BD BD LP LP BD LP Labels of output orbitals: LP LP LP LP LP BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.7157 -0.0048 -0.0047 -0.0043 2.3956 11.3405 Low frequencies --- 187.8030 283.8435 319.9444 Diagonal vibrational polarizability: 2.5810321 13.4374977 8.2317720 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A B Frequencies -- 187.8025 283.8434 319.9436 Red. masses -- 19.1426 23.2919 23.6816 Frc consts -- 0.3978 1.1056 1.4283 IR Inten -- 4.8088 0.9009 17.0275 Dip. str. -- 102.1508 12.6622 212.3168 Rot. str. -- -4.8289 6.2149 38.9079 E-M angle -- 90.0000 90.0000 37.8333 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.01 0.21 0.38 0.19 -0.14 -0.13 0.28 -0.35 2 16 0.03 0.01 0.21 -0.38 -0.19 -0.14 -0.13 0.28 0.35 3 9 0.15 0.55 -0.36 -0.31 0.37 0.25 0.22 -0.48 -0.01 4 9 -0.15 -0.55 -0.36 0.31 -0.37 0.25 0.22 -0.48 0.01 4 5 6 A B A Frequencies -- 590.2576 690.3720 721.5127 Red. masses -- 30.8082 21.3461 21.2984 Frc consts -- 6.3241 5.9942 6.5326 IR Inten -- 1.7021 204.4166 79.8965 Dip. str. -- 11.5043 1181.2459 441.7649 Rot. str. -- -5.4023 198.5373 -162.8492 E-M angle -- 90.0000 57.4761 90.0000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.34 0.62 -0.04 0.18 0.19 0.25 -0.20 -0.17 -0.24 2 16 0.34 -0.62 -0.04 0.18 0.19 -0.25 0.20 0.17 -0.24 3 9 0.05 0.04 0.06 -0.30 -0.33 -0.41 0.31 0.32 0.42 4 9 -0.05 -0.04 0.06 -0.30 -0.33 0.41 -0.31 -0.32 0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.00000 Atom 2 has atomic number 16 and mass 31.00000 Atom 3 has atomic number 9 and mass 18.00000 Atom 4 has atomic number 9 and mass 18.00000 Molecular mass: 98.00000 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 160.56446 633.88436 679.05654 X 0.02859 0.00000 0.99959 Y 0.99959 0.00000 -0.02859 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.53943 0.13664 0.12755 Rotational constants (GHZ): 11.23998 2.84711 2.65772 Zero-point vibrational energy 16710.2 (Joules/Mol) 3.99384 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 270.21 408.39 460.33 849.25 993.29 (Kelvin) 1038.09 Zero-point correction= 0.006365 (Hartree/Particle) Thermal correction to Energy= 0.011000 Thermal correction to Enthalpy= 0.011944 Thermal correction to Gibbs Free Energy= -0.021389 Sum of electronic and zero-point Energies= -996.006843 Sum of electronic and thermal Energies= -996.002208 Sum of electronic and thermal Enthalpies= -996.001263 Sum of electronic and thermal Free Energies= -996.034596 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.903 13.846 70.155 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 24.361 Vibrational 5.125 7.885 6.136 Vibration 1 0.632 1.857 2.249 Vibration 2 0.682 1.704 1.510 Vibration 3 0.706 1.635 1.310 Vibration 4 0.948 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.688875D+10 9.838140 22.653155 Total V=0 0.582964D+13 12.765642 29.393977 Vib (Bot) 0.383925D-02 -2.415753 -5.562478 Vib (Bot) 1 0.106654D+01 0.027978 0.064423 Vib (Bot) 2 0.675971D+00 -0.170072 -0.391605 Vib (Bot) 3 0.587569D+00 -0.230941 -0.531762 Vib (Bot) 4 0.255505D+00 -0.592600 -1.364512 Vib (V=0) 0.324899D+01 0.511749 1.178345 Vib (V=0) 1 0.167793D+01 0.224773 0.517560 Vib (V=0) 2 0.134080D+01 0.127362 0.293263 Vib (V=0) 3 0.127152D+01 0.104322 0.240210 Vib (V=0) 4 0.106150D+01 0.025920 0.059684 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381324D+08 7.581294 17.456575 Rotational 0.470543D+05 4.672599 10.759057 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000364633 0.000033915 -0.000435037 2 16 0.000364633 -0.000033915 -0.000435037 3 9 0.000160253 -0.000005289 0.000435037 4 9 -0.000160253 0.000005289 0.000435037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435037 RMS 0.000299536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.12884 Y1 -0.02636 0.22663 Z1 -0.08159 -0.04888 0.12750 X2 -0.07518 0.06908 -0.00245 0.12884 Y2 0.06908 -0.14140 0.00170 -0.02636 0.22663 Z2 0.00245 -0.00170 -0.01152 0.08159 0.04888 X3 -0.06987 -0.04619 0.07541 0.01622 0.00347 Y3 -0.04804 -0.06217 0.06454 0.00531 -0.02306 Z3 0.07315 0.06339 -0.10614 -0.00599 0.01281 X4 0.01622 0.00347 0.00863 -0.06987 -0.04619 Y4 0.00531 -0.02306 -0.01735 -0.04804 -0.06217 Z4 0.00599 -0.01281 -0.00984 -0.07315 -0.06339 Z2 X3 Y3 Z3 X4 Z2 0.12750 X3 -0.00863 0.05890 Y3 0.01735 0.04810 0.08826 Z3 -0.00984 -0.06697 -0.07905 0.10503 X4 -0.07541 -0.00525 -0.00538 -0.00019 0.05890 Y4 -0.06454 -0.00538 -0.00304 0.00284 0.04810 Z4 -0.10614 0.00019 -0.00284 0.01095 0.06697 Y4 Z4 Y4 0.08826 Z4 0.07905 0.10503 ITU= 0 Eigenvalues --- 0.02588 0.07433 0.09598 0.40126 0.40580 Eigenvalues --- 0.44992 Angle between quadratic step and forces= 35.31 degrees. ClnCor: largest displacement from symmetrization is 3.55D-13 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.68D-15 for atom 4. TrRot= 0.000000 0.000000 -0.001181 -0.000100 0.000000 -0.000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.80858 -0.00036 0.00000 -0.00469 -0.00501 0.80357 Y1 -1.62599 0.00003 0.00000 -0.00182 -0.00198 -1.62797 Z1 -0.76508 -0.00044 0.00000 -0.00709 -0.00827 -0.77335 X2 -0.80858 0.00036 0.00000 0.00469 0.00501 -0.80357 Y2 1.62599 -0.00003 0.00000 0.00182 0.00198 1.62797 Z2 -0.76508 -0.00044 0.00000 -0.00709 -0.00827 -0.77335 X3 -0.69069 0.00016 0.00000 0.00525 0.00458 -0.68611 Y3 -3.38402 -0.00001 0.00000 0.00818 0.00831 -3.37570 Z3 1.36015 0.00044 0.00000 0.00945 0.00827 1.36842 X4 0.69069 -0.00016 0.00000 -0.00525 -0.00458 0.68611 Y4 3.38402 0.00001 0.00000 -0.00818 -0.00831 3.37570 Z4 1.36015 0.00044 0.00000 0.00945 0.00827 1.36842 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Sep 22 15:49:49 2013.