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molpro¼ÆËãij¸ö¹ý¶É̬µÄSCFÄÜÁ¿ÊÕÁ²µ½ÁËÆäËû̬£¬²¢·Ç»ù̬ÄÜÁ¿¡£ÓëorcaºÍgaussianµÈÈí¼þ¼ÆËãµÄSCFÄÜÁ¿¶Ô²»ÉÏ£¬±¾ÈËÊÔÁ˸ø¸ö³õ²Â¹ìµÀºÍ¼õСÄÜÁ¿ÊÕÁ²ÏÞ£¬ÈÔ¾ÍÊÕÁ²²»µ½»ù̬ÄÜÁ¿£¬Õâ¸ö·Ö×ÓûÓжԳÆÐÔ¡£³æÓÑÃÇÓÐʲô½¨ÒéÂð£¿ÊäÈëÈçÏ£º

***,ts5
memory,5000,M
print,orbitals,basis

symmetry,nosym
geomtyp=xyz
geometry={
17
ts5
C                 -0.58190338   -0.29113736   -0.26498053
H                 -0.65442938   -0.15726736   -1.35048253
C                 -1.88987438   -0.51838836    0.39308347
H                 -1.87495838   -0.93184336    1.39649247
C                 -3.18321738   -0.10897436   -0.20109953
H                 -3.75259338   -1.00267736   -0.49832153
H                 -3.80709738    0.42903064    0.51910347
H                 -3.04383438    0.51122464   -1.08762653
O                 -0.53130838    0.95524264    0.39509547
O                  0.73677062    1.89780064   -0.29047753
H                  0.55621762    2.67405064    0.25874547
C                  0.51258362   -1.29805736    0.08935247
H                  0.62157062   -1.39013436    1.17482747
H                  0.23000762   -2.27088536   -0.33078453
O                  1.77006262   -1.00920736   -0.49590353
O                  2.49056562   -0.09430436    0.36571047
H                  2.07483362    0.76433664    0.12919547
}

basis=aug-cc-pVDZ
{hf,energy=1E-12;wf,65,1,1}
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