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lb1586551

铜虫 (小有名气)

应助: 5 (幼儿园)
金币: 2289.5
散金: 3
红花: 1
帖子: 216
在线: 33.8小时
虫号: 641019
注册: 2008-10-30
性别: GG
专业: 化学环境污染与健康

[交流] 【求助】帮我看看怎么老是出错啊已有4人参与

! File created by MacMolPlt 7.4.1
$CONTRL SCFTYP=MCSCF RUNTYP=OPTIMIZE EXETYP=RUN MAXIT=99 MULT=2 LOCAL=BOYS $END
$SYSTEM TIMLIM=525600 MEMORY=1000000 $END
$BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE. $END
$GUESS GUESS=MOREAD NORB=8 $END
$MCSCF MAXIT=100 $END
$DET NCORE=1 NACT=7 NELS=7 $END
$STATPT OPTTOL=0.0001 NSTEP=20 $END
$DATA
Title
C1
O    8.0 -1.62930    3.67320    0.00000
H    1.0 -0.65930    3.67320    0.00000
$END
$VEC
1  1-5.59312999E-01-4.86142009E-01-7.63999997E-03 3.99999999E-06 9.00000032E-06
1  2 4.13510017E-02-8.26099981E-03 3.00000011E-06 1.49999996E-05 3.98739986E-02
1  3-7.43399980E-03 4.99999987E-06 9.99999975E-06-8.06999975E-04-9.60999983E-04
1  4-9.99999997E-07 3.00000011E-06 2.81999994E-04 4.37999988E-04 3.03000008E-04
1  5 0.00000000E+00 0.00000000E+00-2.07000005E-04 1.26499997E-03-3.17499996E-03
1  6-2.06799991E-03 1.11800001E-03-6.07999973E-04 0.00000000E+00 9.99999997E-07
2  1-7.93699995E-02-1.69097006E-01-7.16169998E-02 3.50000009E-05 1.67999999E-04
2  2 6.06914997E-01-1.03678003E-01 1.18000004E-04 1.95999994E-04 5.04447997E-01
2  3-8.62959996E-02 5.60000008E-05 2.09999998E-04-8.03299993E-03-1.20670004E-02
2  4 7.99999998E-06 3.70000016E-05-7.43000011E-04-7.48999999E-04-3.75000003E-04
2  5 1.99999999E-06 4.99999987E-06 5.86999988E-04 2.48479992E-02-2.89960001E-02
2  6-2.61289999E-02 1.38470000E-02-1.20169995E-02 3.99999999E-06 1.80000006E-05
3  1-6.60000005E-05-1.12000002E-04 5.70000011E-05-1.70609996E-01-2.45471999E-01
3  2 3.49000009E-04 5.80000014E-05-2.57306993E-01-3.69955987E-01 2.11000006E-04
3  3 2.99999992E-05-2.32832000E-01-3.34614992E-01 7.99999998E-06-4.99999987E-06
3  4-4.76489998E-02-6.87590018E-02 7.99999998E-06-1.70000003E-05-1.40000002E-05
3  5-7.80999986E-03-1.11929998E-02 5.50000004E-05 7.69999970E-05 7.20000025E-05
3  6 1.40000002E-05-7.99999998E-06-4.40000003E-05-2.08810009E-02-2.99869999E-02
4  1-1.91420000E-02-2.94959992E-02 2.41785005E-01 9.79999968E-05 4.99999987E-05
4  2 7.45389983E-02 3.62978995E-01 1.19999997E-04 1.12000002E-04-7.79360011E-02
4  3 2.20502004E-01 1.13000002E-04 6.60000005E-05-4.37840000E-02 1.64800007E-02
4  4 2.49999994E-05 1.99999995E-05 2.47789994E-02-1.10090002E-02-1.07239997E-02
4  5-3.99999999E-06-4.99999987E-06 4.56000009E-04 1.95641994E-01 2.97693998E-01
4  6 5.15649989E-02 7.68700009E-03-4.32839990E-02 1.29999999E-05 9.00000032E-06
5  1-1.49999996E-05-2.49999994E-05-3.79999983E-05 2.53446996E-01-1.76269993E-01
5  2 7.30000029E-05-3.40000006E-05 3.92264992E-01-2.72729993E-01 1.99000002E-04
5  3 3.40000006E-05 3.22728992E-01-2.24398002E-01-1.99999995E-04-4.80000017E-05
5  4 3.78619991E-02-2.64790002E-02 5.90000018E-05-7.99999998E-06-9.00000032E-06
5  5 1.30200004E-02-9.01699997E-03-2.09999998E-05-2.90000007E-05-1.82000003E-04
5  6 1.63000004E-04-3.50000009E-05 4.89999984E-05 2.49119997E-02-1.73289999E-02
6  1-4.19550017E-02-7.84429982E-02 4.34287012E-01 1.53999994E-04 1.53000001E-04
6  2 3.56611997E-01 5.18387020E-01 7.50000036E-05 3.09999996E-05 2.32517004E-01
6  3-4.13350016E-02-1.65000005E-04-7.10000022E-05-1.43020004E-02-5.97749986E-02
6  4-7.69999970E-05-5.80000014E-05-1.10400002E-03-4.45700018E-03-1.58949997E-02
6  5-7.40000032E-05-3.00000011E-06-1.77469999E-02-3.33458990E-01-6.74462020E-01
6  6 1.47390002E-02-1.06530003E-02 6.73480034E-02-2.49999994E-05-3.30000003E-05
7  1-8.19999987E-05-1.63000004E-04 1.19600003E-03-3.01654011E-01-4.38290000E-01
7  2 8.93999997E-04-1.56300003E-03-2.47771993E-01-3.46332997E-01 1.63999997E-04
7  3 1.98199996E-03 4.14034009E-01 5.84324002E-01-6.38999976E-04-7.21000019E-04
7  4 1.22408003E-01 1.81407005E-01 1.11000001E-04-2.40000008E-05-2.07999998E-04
7  5 2.11730003E-02 3.13270018E-02 5.80000014E-05 1.78999995E-04-1.24899996E-03
7  6 2.65000010E-04 4.06000006E-04 2.39000001E-04 7.64150023E-02 1.09995998E-01
8  1 2.87000003E-04 5.39999979E-04 4.60000010E-05 4.20219988E-01-2.92580992E-01
8  2-3.21000000E-03 4.37999988E-04 3.36906999E-01-2.34763995E-01 1.89700001E-03
8  3-6.76999975E-04-6.09739006E-01 4.23999995E-01 5.11999999E-04 1.28000000E-04
8  4-1.45252004E-01 1.03841998E-01 5.13000006E-04 2.58999993E-04 5.51000005E-04
8  5-1.10731997E-01 7.51670003E-02 1.34000002E-04 1.20999997E-04-4.99999987E-06
8  6-4.71000007E-04-5.99999985E-05-6.60000005E-05-1.40398994E-01 9.57939997E-02
$END
输入文件如上，可是算一会就会出错，出错信息是
***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED

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