|
|
各位老师好！我在用qst2进行过渡态搜索（ts猜不出过渡态），原子序号我对应了，但是几乎是一运行就报错Error termination via Lnk1e in /opt/data/sfinstall/G16A03//g16/l101.exe。请问是怎么回事呢？
以下是输入文件：%chk=asd.chk
%mem=32GB
%nprocshared=16
#p opt=(calcfc,qst2,noeigen) freq wb97xd/genecp
Title Card Required
0 1
Co -0.14775983 0.00009022 0.00050334
C -2.70835224 -1.15641296 -0.10453328
C -2.70892215 1.15550263 0.10448524
C -4.09423193 -1.21090067 -0.10919633
C -4.09482031 1.20941400 0.10815735
H -4.62226941 -2.15338173 -0.19374934
H -4.62333017 2.15167487 0.19220971
N -2.03460799 -0.00031778 0.00030304
C -4.78150095 -0.00089480 -0.00073926
H -5.86626430 -0.00112314 -0.00114789
C -1.96561798 3.58056600 0.34175291
C -0.71938717 4.10246294 0.39898009
H -2.93080099 4.05827903 0.38734829
H -0.39620201 5.12573240 0.50414927
C -0.45791831 1.84829805 0.17203415
N 0.16734243 3.04088148 0.29586914
H 1.17514375 3.09822172 0.30654479
N -1.79838727 2.20840706 0.20314261
C -0.71724607 -4.10239694 -0.39885523
C -1.96376715 -3.58113905 -0.34193912
H -0.39353690 -5.12548813 -0.50417820
H -2.92867051 -4.05937862 -0.38790902
N -1.79732689 -2.20890112 -0.20297149
N 0.16889727 -3.04037315 -0.29521841
H 1.17675775 -3.09705348 -0.30572128
C -0.45706795 -1.84811751 -0.17141789
C 1.77859642 0.00032668 0.00006678
C 2.53101398 -0.86013079 0.83056954
C 2.53067728 0.86087635 -0.83063001
C 3.91787163 -0.83987897 0.82252340
H 2.03815544 -1.54325125 1.51970885
C 3.91752838 0.84073465 -0.82300571
H 2.03752799 1.54402165 -1.51952880
H 5.73675584 0.00050639 -0.00054829
C 4.65386665 0.00045386 -0.00035830
F 4.59303936 1.67723969 -1.64042972
F 4.59368215 -1.67631215 1.63976211
Title Card Required
0 1
Co -0.10783777 0.02510058 -0.07748037
C -2.66816451 -1.10760925 0.20934194
C -2.65909681 1.20431727 0.03578464
C -4.04474284 -1.14427109 0.36944778
C -4.03606933 1.27583387 0.18574622
H -4.57137924 -2.08198751 0.50200276
H -4.55508483 2.22708754 0.17537118
N -1.98937934 0.03957581 0.04335094
C -4.72491237 0.07455991 0.35379386
H -5.80264846 0.08778042 0.47596714
C -1.92403936 3.62021547 -0.28998002
C -0.68450328 4.12972850 -0.46868691
H -2.88644534 4.10470134 -0.26038349
H -0.36477307 5.14792292 -0.62266796
C -0.42045977 1.87623998 -0.22255824
N 0.20017767 3.06240363 -0.42557621
H 1.20357718 3.11323609 -0.52034709
N -1.75434242 2.24932668 -0.14153855
C -0.74297584 -4.10052209 0.04876134
C -1.96914920 -3.55213573 0.20656510
H -0.44191467 -5.13518606 0.01046056
H -2.93611439 -4.01141072 0.33222899
N -1.77429071 -2.17695519 0.18076240
N 0.15637680 -3.05299780 -0.06170003
H 1.14065992 -3.11545843 -0.28000873
C -0.43847986 -1.84302689 0.00873230
C 1.84095079 0.09235207 0.04637891
C 3.86069898 1.16167765 1.03387158
C 2.47852344 1.06184404 0.85374403
C 4.67417727 0.26018737 0.37001455
H 4.30340119 1.91769849 1.67471777
C 2.75485388 -0.77292469 -0.55158034
H 1.85703301 1.77161513 1.39811812
H 4.77392719 -1.43803151 -0.95633409
C 4.13816395 -0.72921684 -0.43804998
F 2.28782459 -1.79864389 -1.34233745
F 6.01361275 0.33657138 0.50764793
C N H F 0
6-31G(d)
****
Co 0
SDD
****
Co 0
SDD
输出文件的最后是：
Old curvilinear step not converged, using linear step:
SCX= 3.27D+01 DXMaxT= 4.94-324 SCLim= 0.00D+00 Fact= 0.00D+00
RedCar/ORedCr failed for GTrans.
Error termination via Lnk1e in /opt/data/sfinstall/G16A03//g16/l101.exe at Tue Apr 23 22:41:04 2024.
Job cpu time: 0 days 0 hours 0 minutes 13.9 seconds.
Elapsed time: 0 days 0 hours 0 minutes 1.2 seconds.
File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 2
|
|
发表于 Post on 2024-4-24 10:53:02
收藏 Add to favorites