centos7.6虚拟机下pysoc报错

stephenmessi

各位老师好，我在虚拟机centos7.6下安装了pysoc，gaussian09D版，高斯可以正常运行，python2.7.5和glibc2.17也都达到要求，但在运行pysoc时出现以下报错：
total order for the roots: [2, 5, 6, 1, 3, 4]
24
['-0.37088165D-06', '0.35790981D-08']
524964 524964
1049928
[1.9027, 3.0556, 3.2307]
[2, 5, 6]
[-0.5559, 2.0426, 2.6953]
[1, 3, 4]
[588, 97, 451]
Traceback (most recent call last):
  File "/ybh/pysoc/pysoc/bin/soc.py", line 513, in <module>
    hso[i] = read_file('soint', cont0, nt, 0)
  File "/ybh/pysoc/pysoc/bin/soc.py", line 40, in read_file
    with open(filein, 'r') as f:
IOError: [Errno 2] No such file or directory: 'soint'
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 171, file /ybh/pysoc/pysoc/bin/soc_td_input.dat
请问这是什么原因？谢谢各位老师

让你变成回忆

应该是molsoc没有正常结束。

stephenmessi

谢谢老师，用的molsoc3，换成1就好了