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理想lx

铜虫 (小有名气)

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虫号: 3454776
注册: 2014-10-04
性别: GG
专业: 理论和计算化学

[求助] 这是什么问题啊？第一次摸索gaussian 已有1人参与

Unable to open input file "P.gjf".
Error: segmentation violation
rax 0000000000000000, rbx 00007ffc70f0d838, rcx ffffffffffffffff
rdx 0000000000000d34, rsp 00007ffc70f099e8, rbp 00007ffc70f0d730
rsi 000000000000000b, rdi 0000000000000d34, r8  00002aff3b8107e0
r9  0000000000000000, r10 00007ffc70f09770, r11 0000000000000206
r12 ffffffffffffffff, r13 00007ffc70f0d830, r14 0000000000000000
r15 0000000000000000
  0  0x396d632b87
  1  0x403548
源文件

%chk=P.chk
#P opt/HF/6-31G*

P

0 1
C                      0.06200000 0.64900000 -0.36800000
C                      -1.28600000 -0.06800000 -0.45900000
C                      -1.37900000 -1.15700000 0.61800000
C                      -0.19400000 -2.13000000 0.52200000
C                      1.14500000 -1.38500000 0.63400000
C                      1.26100000 -0.29700000 -0.44300000
C                      0.15400000 1.75600000 0.76800000
N                      0.17000000 1.78600000 -1.29400000
C                      0.25300000 2.77000000 -0.37100000
O                      0.36100000 3.95300000 -0.52800000
H                      -2.12800000 0.65500000 -0.35600000
H                      -1.37600000 -0.53500000 -1.46900000
H                      -2.34000000 -1.71600000 0.51000000
H                      -1.38700000 -0.68200000 1.62700000
H                      -0.26800000 -2.89700000 1.33000000
H                      -0.23700000 -2.67300000 -0.45200000
H                      1.99200000 -2.10600000 0.53800000
H                      1.22400000 -0.91700000 1.64400000
H                      2.21800000 0.26400000 -0.32800000
H                      1.27900000 -0.77400000 -1.45200000
H                      -0.77500000 1.89200000 1.36300000
H                      1.08500000 1.72400000 1.37500000
H                      0.18200000 1.84000000 -2.30500000

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