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[求助]
gaussian计算自带test的问题已有1人参与
刚开始学gaussian,装了09,但是死活算不动给出的test,下面这个是test003文件的,无论算什么最后一行都是 Leave Link 301。
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Gaussian 09: IA32W-G09RevC.01 23-Sep-2011
13-Jul-2018
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#P TEST 3-21G SCFDM
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1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=5,11=9,16=1,25=14,30=1/1,2,3,11,14;
4//1;
5/5=1,21=2/3;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Jul 13 22:23:20 2018, MaxMem= 0 cpu: 1.0
(Enter C:G09Wl101.exe)
---------------------------------------------------------------
Gaussian Test Job 03 STEEPEST DESCENT SCF 3-21G//3-21G ETHYLENE
---------------------------------------------------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C
C 1 CC
H 1 CH 2 HCC
H 1 CH 2 HCC 3 180. 0
H 2 CH 1 HCC 3 180. 0
H 2 CH 1 HCC 4 180. 0
Variables:
CC 1.31477
CH 1.07363
HCC 121.8867
NAtoms= 6 NQM= 0 NQMF= 0 NMMI= 6 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6
IAtWgt= 12 12 1 1 1 1
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
Leave Link 101 at Fri Jul 13 22:23:20 2018, MaxMem= 33554432 cpu: 0.0
(Enter C:G09Wl202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.314770
3 1 0 0.911613 0.000000 -0.567136
4 1 0 -0.911613 0.000000 -0.567136
5 1 0 -0.911613 0.000000 1.881906
6 1 0 0.911613 0.000000 1.881906
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.314770 0.000000
3 H 1.073630 2.091078 0.000000
4 H 1.073630 2.091078 1.823226 0.000000
5 H 2.091078 1.073630 3.053188 2.449041 0.000000
6 H 2.091078 1.073630 2.449041 3.053188 1.823226
6
6 H 0.000000
Stoichiometry C2H4
Framework group D2H[C2"(C.C),SG(H4)]
Deg. of freedom 3
Full point group D2H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.657385
2 6 0 0.000000 0.000000 -0.657385
3 1 0 0.000000 0.911613 1.224521
4 1 0 0.000000 -0.911613 1.224521
5 1 0 0.000000 -0.911613 -1.224521
6 1 0 0.000000 0.911613 -1.224521
---------------------------------------------------------------------
Rotational constants (GHZ): 150.8519411 30.7849006 25.5672911
Leave Link 202 at Fri Jul 13 22:23:20 2018, MaxMem= 33554432 cpu: 0.0
(Enter C:G09Wl301.exe)
Standard basis: 3-21G (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 7 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 2 symmetry adapted basis functions of B2G symmetry.
There are 4 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 7 symmetry adapted basis functions of B1U symmetry.
There are 4 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
26 basis functions, 42 primitive gaussians, 26 cartesian basis functions
8 alpha electrons 8 beta electrons
nuclear repulsion energy 33.7515964544 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Leave Link 301 at Fri Jul 13 22:23:20 2018, MaxMem= 33554432 cpu: 0
应该怎样解决这个问题
QQ图片20180713223401.png@jiewei |
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