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husnjls

金虫 (小有名气)

应助: 0 (幼儿园)
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在线: 98小时
虫号: 874143
注册: 2009-10-16
性别: GG
专业: 理论和计算化学

[交流] 【求助】gauss 不正常结束

input：
%rwf=a,2gb,b,2gb,c,2gb,d,2gb,e,2gb,f,2gb,g,2gb
%nosave
%chk=3ats1.chk
%nproc=12
%mem=10000MB
#p b3lyp/6-31g* freq=noraman opt(ts,noeigen,calcfc,maxcyc=400)

3a ts1

0 1
H                0.70120000 -1.76810000 -2.49320000
Cu             -0.31980000 -0.55970000 -0.52020000
Br             -1.27680000 0.30130000 1.40410000
P                -1.00710000 1.47720000 -1.67990000
C                -0.90170000 3.00340000 -0.72930000
C                -2.64610000 1.61860000 -2.48140000
C                0.19080000 1.68740000 -2.98530000
C                1.07700000 2.78370000 -3.05730000
C                0.35060000 0.63620000 -3.90690000
C                1.38510000 0.65290000 -4.85530000
C                2.11640000 2.80470000 -4.00450000
C                2.27480000 1.73710000 -4.90240000
C                -3.80840000 1.82430000 -1.69310000
C                -5.10360000 1.95140000 -2.24310000
C                -2.86460000 1.71170000 -3.89090000
C                -4.15590000 1.81510000 -4.46410000
C                -5.28410000 1.92540000 -3.63520000
C                0.02730000 3.01860000 0.32120000
C                -1.59420000 4.21540000 -1.00440000
C                -1.39250000 5.36700000 -0.21260000
C                0.23660000 4.15680000 1.11370000
C                -0.47800000 5.33580000 0.85340000
H                -0.31600000 6.19070000 1.44400000
H                -1.91450000 6.26120000 -0.42000000
H                0.93630000 4.12480000 1.89620000
H                0.57840000 2.15200000 0.51150000
H                -2.26790000 4.29190000 -1.81140000
H                -5.94450000 2.05300000 -1.61260000
H                -3.71310000 1.85630000 -0.64660000
H                -2.05570000 1.65820000 -4.56630000
H                -4.28850000 1.80970000 -5.51550000
H                -6.24880000 2.00430000 -4.04870000
H                0.99020000 3.59220000 -2.39340000
H                2.78110000 3.61810000 -4.03570000
H                3.05270000 1.75120000 -5.60860000
H                1.49610000 -0.14920000 -5.52510000
H                -0.30290000 -0.18280000 -3.88350000
P                -2.18250000 -1.81020000 -0.85760000
C                -2.02410000 -2.64750000 -2.40750000
C                -2.28810000 -1.96100000 -3.61220000
C                -1.47020000 -3.94200000 -2.49930000
C                -1.15170000 -4.51340000 -3.74660000
C                -1.97790000 -2.52410000 -4.86500000
C                -1.40550000 -3.80400000 -4.93160000
C                -3.94360000 -1.28400000 -0.77040000
C                -4.50200000 -0.74210000 0.41700000
C                -4.94840000 -1.60940000 -1.75490000
C                -6.32150000 -1.25070000 -1.64020000
C                -5.86030000 -0.37110000 0.56260000
C                -6.77560000 -0.61310000 -0.47400000
C                -2.13230000 -3.07170000 0.39800000
C                -3.11380000 -4.07180000 0.61180000
C                -0.98520000 -3.09060000 1.20980000
C                -0.80100000 -4.06530000 2.20230000
C                -2.93770000 -5.05660000 1.61000000
C                -1.77860000 -5.05070000 2.40530000
H                -2.69960000 -0.99420000 -3.58610000
H                -2.16180000 -1.98330000 -5.74830000
H                -1.16590000 -4.22770000 -5.86250000
H                -0.71200000 -5.46780000 -3.79140000
H                -1.24160000 -4.48600000 -1.62900000
H                -7.78470000 -0.33670000 -0.36770000
H                -6.19040000 0.08820000 1.45270000
H                -3.86600000 -0.58120000 1.23160000
H                -4.69830000 -2.12160000 -2.65070000
H                -7.01720000 -1.45250000 -2.41770000
H                0.07070000 -4.05340000 2.78530000
H                -0.24420000 -2.36410000 1.06670000
H                -3.98860000 -4.11250000 0.02440000
H                -3.66670000 -5.80340000 1.76080000
H                -1.63840000 -5.78120000 3.14700000
O                3.04640000 -1.28000000 1.06150000
N                3.86180000 -1.57500000 0.03530000
C                3.32501934 -2.64561044 -0.64561811
C                1.91370000 -1.17260000 -0.84790000
C                0.91370000 -1.93420000 -1.43800000
C                2.06250000 -0.45620000 0.53350000
C                2.82320000 0.86250000 0.57850000
C                3.43490000 1.40880000 -0.56950000
C                4.22280000 2.56640000 -0.47790000
C                4.42370000 3.18090000 0.76930000
C                3.85250000 2.63200000 1.93000000
C                3.06530000 1.46960000 1.83450000
H                3.30650000 0.94250000 -1.50530000
H                4.65700000 2.97110000 -1.34160000
H                5.00430000 4.04980000 0.83790000
H                4.00300000 3.08360000 2.86470000
H                2.64370000 1.05460000 2.71070000
H                1.29650000 -0.49490000 1.31060000
C                3.70141934 -4.03581044 0.31558189
C                3.72621934 -4.07861044 1.69478189
H                3.79301934 -5.01301044 2.13218189
H                3.51451934 -3.23051044 2.23388189
H                4.31721934 -4.86011044 -0.10741811
H                4.13741934 -2.57131044 -1.32181811

output：

There are 288 degrees of freedom in the 1st order CPHF.  IDoFFX=5.
285 vectors produced by pass  0 Test12= 1.57D-09 1.00D-07 XBig12= 2.72D-01 1.89D-01.
AX will form 72 AO Fock derivatives at one time.
OrtVc1:  Ph=1 IOff=    0 IPass=20 DotMx1= 9.76D-07
OrtVc1:  Ph=1 M= 157023 NPass=20 Test1= 1.57D-09 Small= 1.57D-07 VSmall= 1.00D-12
OrtVc1 failed #1.
Error termination via Lnk1e in /home/public/software/g09/l1002.exe at Thu Oct 21 23:13:33 2010.
Job cpu time:  1 days  2 hours 29 minutes 47.8 seconds.
File lengths (MBytes):  RWF= 9360 Int=    0 D2E=    0 Chk=    14 Scr=    1
~
这个OrtVc1 failed #1 是什么错误呢？

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