标题: 做激发态优化时出现了Operation on file out of range错误 [打印本页] 作者Author: hhc920204 时间: 2022-10-7 15:28 标题: 做激发态优化时出现了Operation on file out of range错误 老师们好，我做激发态优化时出现了Operation on file out of range这个错误，不知怎么解决
输入文件：
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
7-Oct-2022
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%nprocshared=16
Will use up to 16 processors via shared memory.
%mem=15GB
%chk=excited-amca-pbe1pbe15.chk
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# opt td=singlets pbepbe/6-31+g(d,p) scrf=(smd,solvent=ethanol) iop(3/
76=1000001500,3/77=0850008500)
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1/14=-1,18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=111,11=9,16=1,25=1,30=1,70=32201,71=1,72=4,74=1009,76=1000001500,77=850008500/1,2,8,3;
4//1;
5/5=2,38=5,53=4/2;
8/6=1,10=2/1;
9/15=2,42=1,48=1,70=2/14;
10/5=4/2;
6/7=2,8=2,9=2,10=2/1;
7/12=6,13=5/1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=111,11=9,16=1,25=1,30=1,70=32205,71=1,72=4,74=1009,76=1000001500,77=850008500/1,2,8,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5,53=4/2;
8/6=1,10=2/1;
9/15=2,42=1,48=1,49=4,70=2/14;
10/5=4/2;
7/12=6,13=5/1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(-8);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
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Title Card Required
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Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -0.06165 0.79531 0.
C -1.03878 1.79748 -0.09659
C -2.36045 1.43678 -0.30854
C -2.78571 0.10249 -0.43386
C -1.78408 -0.8883 -0.32941
C -0.461 -0.56 -0.1218
H -0.77527 2.84933 -0.00481
C -4.18335 -0.16749 -0.65066
H -2.05887 -1.93717 -0.4144
H 0.29251 -1.34258 -0.04773
C -5.06259 0.88636 -0.75038
N 1.25711 1.11454 0.16359
H 1.48654 2.04716 0.48282
H 1.88579 0.38564 0.47585
O -3.26084 2.45921 -0.38664
C -4.5982 2.24445 -0.58566
O -5.30383 3.25057 -0.60898
C -6.5339 0.74043 -0.99634
H -6.92279 1.63826 -1.49417
H -6.76084 -0.0953 -1.6691
C -7.35075 0.55409 0.25677
O -6.91605 0.52962 1.39486
O -8.65306 0.41491 -0.02202
H -9.14132 0.30123 0.81423
C -4.62415 -1.59323 -0.74776
H -4.34069 -2.13864 0.1619
H -5.70319 -1.69684 -0.87631
H -4.12791 -2.09612 -1.58841
输出错误结尾：
Nuclear repulsion after PCM non-electrostatic terms = 1163.3338352010 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 378 RedAO= T EigKep= 1.00D-06 NBF= 378
NBsUse= 376 1.00D-06 EigRej= 5.33D-07 NBFU= 376
Lowest energy guess from the checkpoint file: "excited-amca-pbe1pbe15.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999998 0.002168 -0.000020 0.000299 Ang= 0.25 deg.
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999995 -0.003269 0.000015 -0.000438 Ang= -0.38 deg.
Operation on file out of range.
FileIO: IOper= 1 IFilNo(1)= -526 Len= 142128 IPos= 0 Q= 139825544574280