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%chk=luohewu.chk
%mem=4gb
%NPROC=4
# opt=(loose) ub3lyp/gen pseudo=read scf=qc scfcon=6 iop(4/15=2) nosym freq
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CentOS
°æ±¾6.3
Äںˣºlinux 2.6 32-279.el6.x86-64
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Äڴ棺7.5G
´¦ÀíÆ÷0,1,2,3:intel core(TM)2 QUAD CPU Q9650 3.00GHz
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...
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Rotational constants (GHZ): 0.1386722 0.0235716 0.0208011
Basis read from chk: luohewu.chk (5D, 7F)
Pseudo-potential data read from chk file.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
1079 basis functions, 1776 primitive gaussians, 1129 cartesian basis functions
168 alpha electrons 167 beta electrons
nuclear repulsion energy 5556.4337714589 Hartrees.
NAtoms= 65 NActive= 65 NUniq= 65 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 60031 NPrTT= 250445 LenC2= 39240 LenP2D= 94915.
LDataN: DoStor=F MaxTD1= 6 Len= 172
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 1079 RedAO= T NBF= 1079
NBsUse= 1067 1.00D-06 NBFU= 1067
Initial guess read from the checkpoint file:
luohewu.chk
<S**2> of initial guess= 1.7470
SCF Done: E(UB+HF-LYP) = -2681.09435883 a.u. after 1 cycles
Convg = 0.3607D-03 1 Fock formations.
S**2 = 1.7470 -V/T = 2.0195
Annihilation of the first spin contaminant:
S**2 before annihilation 1.7470, after 0.7718
Range of M.O.s used for correlation: 1 1067
NBasis= 1079 NAE= 168 NBE= 167 NFC= 0 NFV= 0
NROrb= 1067 NOA= 168 NOB= 167 NVA= 899 NVB= 900
**** Warning!!: The largest alpha MO coefficient is 0.15973494D+03
**** Warning!!: The largest beta MO coefficient is 0.15591673D+03
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 60031 NPrTT= 250445 LenC2= 39240 LenP2D= 94915.
LDataN: DoStor=F MaxTD1= 7 Len= 274
LDataN: DoStor=T MaxTD1= 7 Len= 274
Number of processors reduced to 2 by ecpmxn.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 22 centers at a time, making 3 passes doing MaxLOS=3.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0.
FoFDir/FoFCou used for L=0 through L=3.
DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT
DoAtom=TTTTTTTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 1
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T.
Symmetry not used in FoFCou.
FMM levels: 10 Number of levels for PrismC: 9
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
There are 198 degrees of freedom in the 1st order CPHF.
198 vectors were produced by pass 0.
AX will form 66 AO Fock derivatives at one time.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
198 vectors were produced by pass 1.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
198 vectors were produced by pass 2.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
198 vectors were produced by pass 3.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
PrismC: NFx= 2048 NFxT= 8 NFxU= 8.
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