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【求助】怎么調(diào)整分子態(tài)的問題？急Fe2+離子為例！ 已有4人參與
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Fe2+離子為了3d6結(jié)構(gòu)，但是我現(xiàn)想算3d54 s1這個(gè)的能量怎么操作？ 盼高手指導(dǎo)下 怎么改？阿 |
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%chk=Fe.chk ------------ #UHF/6-31+g* ------------ Warning! SCF SP cutoffs with diffuse functions may be unreliable. Consider SCF=Tight 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1/1,2,3; 4/7=2/1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; -------------------- Fe ground state: 3d6 -------------------- Symbolic Z-matrix: Charge = 2 Multiplicity = 5 Fe Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Fe(2+,5) Framework group OH[O(Fe)] Deg. of freedom 0 Full point group OH Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-31+G(d) (6D, 7F) There are 15 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 49 basis functions, 117 primitive gaussians, 52 cartesian basis functions 14 alpha electrons 10 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 15 3 3 3 1 8 8 8 NBsUse= 49 1.00D-06 NBFU= 15 3 3 3 1 8 8 8 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.26D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) Virtual (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=1.00D-02. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 3942433. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(UHF) = -1261.49717275 A.U. after 8 cycles Convg = 0.2836D-04 -V/T = 2.0001 S**2 = 6.0035 Annihilation of the first spin contaminant: S**2 before annihilation 6.0035, after 6.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (T1U) (T1U) (T1U) (?A) (T2G) (T2G) (T2G) (?A) Virtual (?A) (?B) (?B) (?B) (?A) (?B) (?B) (?B) (?A) (T2G) (T2G) (T2G) (?A) (?A) (?B) (?B) (?B) (?A) (?A) (?A) (T2G) (T2G) (T2G) (?A) (?C) (?C) (?C) (A2U) (?C) (?C) (?C) (?C) (?C) (?C) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) (?B) Virtual (?B) (?B) (?C) (?C) (?C) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (?B) (?B) (?B) (?C) (?C) (?C) (T1U) (T1U) (T1U) (A1G) (?B) (?B) (?B) (T2G) (T2G) (T2G) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -262.05620 -32.68675 -28.18399 -28.17694 -28.14551 Alpha occ. eigenvalues -- -5.02592 -3.67498 -3.65971 -3.59211 -1.38402 Alpha occ. eigenvalues -- -1.38375 -1.35482 -1.34830 -1.29491 Alpha virt. eigenvalues -- -0.55456 -0.39056 -0.38832 -0.37865 -0.22847 Alpha virt. eigenvalues -- -0.17671 -0.17602 -0.17298 -0.14744 -0.14740 Alpha virt. eigenvalues -- -0.14300 -0.14200 -0.13678 -0.11013 0.00787 Alpha virt. eigenvalues -- 0.00940 0.01631 0.15505 1.05700 1.24107 Alpha virt. eigenvalues -- 1.24116 1.25972 1.26394 1.29596 1.75353 Alpha virt. eigenvalues -- 1.75354 1.76297 1.76318 1.78539 1.78965 Alpha virt. eigenvalues -- 1.79817 2.29211 2.30115 2.34263 20.32353 Beta occ. eigenvalues -- -262.05401 -32.56311 -28.04848 -28.04809 -28.04643 Beta occ. eigenvalues -- -4.67103 -3.24481 -3.20180 -3.19208 -1.14441 Beta virt. eigenvalues -- -0.52518 -0.41788 -0.41752 -0.38575 -0.37885 Beta virt. eigenvalues -- -0.37152 -0.37059 -0.36646 -0.22277 -0.17067 Beta virt. eigenvalues -- -0.17032 -0.16881 -0.12781 -0.10533 -0.08268 Beta virt. eigenvalues -- -0.08255 -0.07009 -0.06709 0.02467 0.02539 Beta virt. eigenvalues -- 0.02859 0.17119 1.09497 1.35949 1.45519 Beta virt. eigenvalues -- 1.45546 1.48073 1.48645 1.87152 1.88472 Beta virt. eigenvalues -- 1.88580 1.89177 1.89204 1.91230 1.91254 Beta virt. eigenvalues -- 2.39361 2.39799 2.41687 20.39994 Condensed to atoms (all electrons): 1 1 Fe 24.000000 Mulliken atomic charges: 1 1 Fe 2.000000 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Fe 2.000000 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 1 Fe 4.000000 Mulliken atomic spin densities: 1 1 Fe 4.000000 Sum of Mulliken spin densities= 4.00000 Electronic spatial extent (au): Charge= 2.0000 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= -7.5620 YY= -6.8780 ZZ= -7.0051 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4136 YY= 0.2704 ZZ= 0.1433 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= -3.5533 YYYY= -2.7207 ZZZZ= -2.8757 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9317 XXZZ= -0.9324 YYZZ= -0.9315 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-2.988197869844D+03 KE= 1.261386001299D+03 Symmetry AG KE= 8.190611299540D+02 Symmetry B1G KE= 7.474988648803D+00 Symmetry B2G KE= 7.462368143560D+00 Symmetry B3G KE= 7.530112618812D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.399671095267D+02 Symmetry B2U KE= 1.399801279963D+02 Symmetry B3U KE= 1.399101644111D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Fe(57) 0.27304 9.90044 3.53272 3.30243 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -2.676617 1.740657 0.935961 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 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 -2.6766 -46.340 -16.535 -15.457 1.0000 0.0000 0.0000 1 Fe(57) Bbb 0.9360 16.204 5.782 5.405 0.0000 0.0000 1.0000 Bcc 1.7407 30.136 10.753 10.052 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- 1\1\GINC-NODE028\SP\UHF\6-31+G(d)\Fe1(2+,5)\USER01\27-Mar-2011\0\\#UHF /6-31+g*\\Fe ground state: 3d6\\2,5\Fe\\Version=EM64T-G03RevE.01\HF=-1 261.4971728\S2=6.003499\S2-1=0.\S2A=6.000002\RMSD=2.836e-05\Thermal=0. \Dipole=0.,0.,0.\PG=OH [O(Fe1)]\\@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 1.6 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 27 16:42:07 2011. Initial command: /usr/local/chemsoft/g03/l1.exe /tmp/1477.compuchem/Gau-12934.inp -scrdir=/tmp/1477.compuchem/ Entering Link 1 = /usr/local/chemsoft/g03/l1.exe PID= 12946. %chk=Fe.chk -------------------------------- #UHF/6-31+g* Guess=(Read, alter) -------------------------------- Warning! SCF SP cutoffs with diffuse functions may be unreliable. Consider SCF=Tight 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1/1,2,3; 4/5=1,7=2,8=1/1; 5/5=2,32=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ----------------------- Fe ground state: 3d54s1 ----------------------- Symbolic Z-matrix: Charge = 2 Multiplicity = 5 Fe Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Fe(2+,5) Framework group OH[O(Fe)] Deg. of freedom 0 Full point group OH Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-31+G(d) (6D, 7F) There are 15 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 49 basis functions, 117 primitive gaussians, 52 cartesian basis functions 14 alpha electrons 10 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 15 3 3 3 1 8 8 8 NBsUse= 49 1.00D-06 NBFU= 15 3 3 3 1 8 8 8 Initial guess read from the checkpoint file: Fe.chk No Alpha orbitals switched. Pairs of Beta orbitals switched: 10 11 Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (T1U) (T1U) (T1U) (?A) (T2G) (T2G) (T2G) (?A) Virtual (?A) (?B) (?B) (?B) (?A) (?B) (?B) (?B) (?A) (T2G) (T2G) (T2G) (?A) (?A) (?B) (?B) (?B) (?A) (?A) (?A) (T2G) (T2G) (T2G) (?A) (?C) (?C) (?C) (A2U) (?C) (?C) (?C) (?C) (?C) (?C) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) (?B) Virtual (?B) (?B) (?C) (?C) (?C) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (?B) (?B) (?B) (?C) (?C) (?C) (T1U) (T1U) (T1U) (A1G) (?B) (?B) (?B) (T2G) (T2G) (T2G) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (A1G) Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=1.00D-02. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 3942433. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(UHF) = -1261.35564842 A.U. after 9 cycles Convg = 0.5665D-06 -V/T = 2.0004 S**2 = 7.0014 Annihilation of the first spin contaminant: S**2 before annihilation 7.0014, after 6.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) (EG) (T2G) (T2G) (T2G) (EG) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) The electronic state is 5-A1G. Alpha occ. eigenvalues -- -262.35374 -33.02895 -28.50813 -28.50813 -28.50813 Alpha occ. eigenvalues -- -5.34789 -3.95868 -3.95868 -3.95868 -1.64860 Alpha occ. eigenvalues -- -1.64860 -1.64860 -1.64860 -1.64860 Alpha virt. eigenvalues -- -0.60148 -0.41071 -0.41071 -0.41071 -0.23734 Alpha virt. eigenvalues -- -0.18263 -0.18263 -0.18263 -0.16275 -0.16275 Alpha virt. eigenvalues -- -0.16275 -0.16275 -0.16275 -0.11725 -0.00800 Alpha virt. eigenvalues -- -0.00800 -0.00800 0.13052 0.98828 1.09380 Alpha virt. eigenvalues -- 1.09380 1.09380 1.09380 1.09380 1.63384 Alpha virt. eigenvalues -- 1.63384 1.63384 1.63384 1.63384 1.63384 Alpha virt. eigenvalues -- 1.63384 2.14544 2.14544 2.14544 20.08522 Beta occ. eigenvalues -- -262.35461 -32.86762 -28.34593 -28.34593 -28.34593 Beta occ. eigenvalues -- -4.90293 -3.40675 -3.40675 -3.40675 -0.90956 Beta virt. eigenvalues -- -0.57915 -0.57915 -0.57915 -0.57915 -0.57915 Beta virt. eigenvalues -- -0.45198 -0.45198 -0.45198 -0.24269 -0.18486 Beta virt. eigenvalues -- -0.18486 -0.18486 -0.13224 -0.13224 -0.13224 Beta virt. eigenvalues -- -0.13224 -0.13224 -0.12027 -0.00614 -0.00614 Beta virt. eigenvalues -- -0.00614 0.13163 1.00585 1.29305 1.29305 Beta virt. eigenvalues -- 1.29305 1.29305 1.29305 1.75742 1.75742 Beta virt. eigenvalues -- 1.75742 1.75742 1.75742 1.75742 1.75742 Beta virt. eigenvalues -- 2.23574 2.23574 2.23574 20.17371 Condensed to atoms (all electrons): 1 1 Fe 24.000000 Mulliken atomic charges: 1 1 Fe 2.000000 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Fe 2.000000 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 1 Fe 4.000000 Mulliken atomic spin densities: 1 1 Fe 4.000000 Sum of Mulliken spin densities= 4.00000 Electronic spatial extent (au): Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2459 YY= -9.2459 ZZ= -9.2459 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -8.2210 YYYY= -8.2209 ZZZZ= -8.2209 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7403 XXZZ= -2.7403 YYZZ= -2.7403 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-2.980833426865D+03 KE= 1.260788856535D+03 Symmetry AG KE= 8.153224735184D+02 Symmetry B1G KE= 8.136662518373D+00 Symmetry B2G KE= 8.136663698996D+00 Symmetry B3G KE= 8.136661933444D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.403521320494D+02 Symmetry B2U KE= 1.403521322281D+02 Symmetry B3U KE= 1.403521305888D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Fe(57) -4.44545 -161.19172 -57.51721 -53.76777 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000008 -0.000011 0.000003 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 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 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 1 Fe(57) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Bcc 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- 1\1\GINC-NODE028\SP\UHF\6-31+G(d)\Fe1(2+,5)\USER01\27-Mar-2011\4\\#UHF /6-31+g* Guess=(Read, alter)\\Fe ground state: 3d54s1\\2,5\Fe\\\10,11\ \Version=EM64T-G03RevE.01\State=5-A1G\HF=-1261.3556484\S2=7.00139\S2-1 =0.\S2A=6.001485\RMSD=5.665e-07\Thermal=0.\Dipole=0.,0.,0.\PG=OH [O(Fe 1)]\\@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 1.6 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 27 16:42:09 2011. |
9樓2011-03-27 16:25:59
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