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各位老师，大家好。我最近在用GIC扫描一个四元环的过渡态，我自己之前扫了这个过渡态的两个键是成功的，但是同时扫三个键，发现扫了很久log文件越来越大，可是却看不到构象，请问这是为什么呢？
以下是我的输入文件：
%chk=s-4.chk
%nprocshared=28
%mem=128GB
# opt=(addgic,gdiis,maxstep=5,notrust,loose) b3lyp/genecp int=fine scf=xqc
Molecule Name
1 4
N -0.28244000 1.50563000 -1.16058000
N -2.38454000 0.59280000 0.55709000
N -1.66567000 -1.54213000 -0.98569000
O -0.51502000 -1.18146000 1.66479000
O 1.20448000 -0.55766000 -0.43972000
C 0.34003000 0.71052000 3.74447000
H -0.50441000 1.27803000 4.15688000
H 1.01360000 0.44975000 4.56250000
H -0.02082000 -0.20313000 3.27200000
Fe -0.36661000 -0.06476000 0.24940000
C 1.06491000 1.54630000 2.72734000
C 2.18860000 2.31492000 3.13829000
H 2.48825000 2.26886000 4.17600000
C 2.88599000 3.06837000 2.23114000
H 3.75737000 3.63907000 2.53076000
C 2.48113000 3.08641000 0.86976000
C 3.20649000 3.77528000 -0.13505000
H 4.08004000 4.35044000 0.14733000
C 2.80625000 3.69085000 -1.44769000
H 3.35898000 4.20277000 -2.22484000
C 1.66231000 2.93547000 -1.79993000
H 1.38180000 2.87383000 -2.84085000
C 0.92586000 2.27373000 -0.84228000
C 1.32819000 2.32808000 0.51988000
C -0.21279000 0.90614000 -2.54175000
H 0.73965000 0.37299000 -2.59351000
H -0.27527000 1.67706000 -3.31405000
H -1.03900000 0.20806000 -2.64950000
C -1.51639000 2.36691000 -0.91158000
H -1.29467000 2.91121000 0.00766000
C -1.86066000 3.38190000 -2.00664000
H -0.96494000 3.93683000 -2.29912000
H -2.23755000 2.85052000 -2.88677000
C -2.94917000 4.36069000 -1.46402000
H -2.46888000 5.26111000 -1.06866000
H -3.59499000 4.66651000 -2.29241000
C -3.81197000 3.71142000 -0.34437000
H -4.77339000 4.22862000 -0.27205000
H -3.31063000 3.82582000 0.62308000
C -4.03964000 2.21262000 -0.63229000
H -4.53407000 2.10990000 -1.60455000
H -4.70703000 1.75843000 0.10612000
C -2.69930000 1.43334000 -0.68548000
H -2.72833000 0.71097000 -1.50118000
C -2.46876000 1.37022000 1.83916000
H -2.25172000 0.67518000 2.64897000
H -3.45497000 1.81921000 1.97521000
H -1.70482000 2.14211000 1.82755000
C -3.22898000 -0.60092000 0.57684000
C -4.35950000 -0.72103000 1.35508000
H -4.65437000 0.07556000 2.02288000
C -5.15269000 -1.89288000 1.30481000
H -6.03661000 -1.95660000 1.92607000
C -4.80526000 -2.93486000 0.47815000
H -5.40644000 -3.83489000 0.43250000
C -3.63593000 -2.84534000 -0.31961000
C -2.83870000 -1.66863000 -0.27511000
C -3.18398000 -3.89984000 -1.15726000
H -3.76617000 -4.81163000 -1.22273000
C -2.01509000 -3.75379000 -1.85706000
H -1.64432000 -4.54525000 -2.49396000
C -1.24222000 -2.56237000 -1.74696000
C 0.04732000 -2.46177000 -2.50832000
H -0.13489000 -1.98787000 -3.48283000
H 0.44728000 -3.46169000 -2.69742000
H 0.78714000 -1.86147000 -1.97775000
N 0.64396000 1.56916000 1.45164000
C 2.60058000 -1.56071000 1.35658000
C 2.69612000 -0.52792000 0.27127000
C 3.62802000 -0.82250000 -0.90563000
C 3.97512000 -2.27715000 -1.13793000
C 3.43948000 -3.26955000 -0.20355000
C 2.80598000 -2.97361000 0.94915000
H 2.83808000 0.46836000 0.67680000
H 3.63253000 -4.30036000 -0.47768000
O 4.67493000 -2.58430000 -2.11985000
O 2.30940000 -1.23745000 2.51666000
C 4.75598000 0.15045000 -1.11950000
H 5.40139000 0.17782000 -0.23214000
H 5.35740000 -0.17778000 -1.97096000
H 4.35088000 1.14880000 -1.29847000
C 2.30894000 -3.99330000 1.92720000
H 2.75279000 -3.81090000 2.91186000
H 1.22664000 -3.85242000 2.02021000
H 2.53762000 -5.00930000 1.60122000
O 2.61574000 -0.65609000 -2.26122000
H 3.29733000 -0.95686000 -2.93914000
O -0.45394000 -2.63978000 1.27277000
H -1.39356000 -2.90778000 1.49609000
scan(StepSize=0.1,NSteps=8)=R(5,69)
rcons(freeze)=R(5,69)-R(86,70)
rcon2(freeze)=R(5,69)+R(86,5)
C H O N 0
6-31g*
****
Fe 0
sdd
****
Fe 0
sdd
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s-4.gjf
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发表于 Post on 2022-12-5 11:16:03
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