0 1
C -1.52443878 -18.61282452 31.78846886
C -0.62801389 -17.44143640 32.22105751
C -1.14359446 -16.20118327 32.24525784
C -2.61807924 -15.96443803 31.85140773
C -3.41126812 -16.99336512 31.48952011
C -2.82845083 -18.40932167 31.45310442
C -0.65867446 -19.57901972 30.95287284
C 0.77098890 -19.01450616 30.86976185
C 0.79467259 -17.69234216 31.65181203
C 1.52585802 -16.67501200 31.17682194
……
C -3.85598684 -9.27233794 19.24395017
N -4.31843277 -8.90351008 17.98409774
H -4.40444935 -7.98072587 17.65274546
H -4.52445034 -12.20779346 17.81408016
H -3.58308879 -11.26790784 20.18834648
C -5.58880232 -9.55219929 15.72179832
H -6.04408545 -10.19363455 15.13726596
H -2.44471151 -3.00318042 19.77907321
H -2.01014094 23.34975934 -5.15740956
H -0.57469964 26.97227977 -5.77508088
H -0.69767911 26.13879733 -6.52770992
输出文件
%nproc=4
Will use up to 4 processors via shared memory.
%mem=8gb
-----------------------------------------------------------
# b3lyp/6-31g* opt nosymm opt=cartesian scf=(maxcycle=1000)
-----------------------------------------------------------
1/18=10,38=1/1,7;
2/12=2,15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,7=1000,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
1/18=10/7,1;
2/12=2,15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3;
……
Charge and Multiplicity card seems defective:
Wanted an integer as input.
?
Error termination via Lnk1e in /share/apps/gaussian/g09E01/g09/l101.exe at Sun Jan 28 19:50:25 2018.
Job cpu time: 0 days 7 hours 9 minutes 22.5 seconds.
File lengths (MBytes): RWF= 2633 Int= 0 D2E= 0 Chk= 246 Scr= 1
(END)