[½»Á÷] ¡¾ÇóÖú¡¿L502 ´íÎó¡­¡­ ÒÑÓÐ3È˲ÎÓë

´ó¼Ò°ïæ¿´Ï¡­¡­ÄÄÀï³ö´íÁË£¿£¿ ********************************************* %chk=7 OH-HT.chk %mem=6MW %nproc=1 Will use up to    1 processors via shared memory. ------------------------ #p opt freq uhf/6-31g(d) ------------------------ ËãµÄÊÇ×ÔÓÉ»ùÄÜÁ¿,½á¹û¶ÏÁË£º×îºó¼¸ÐÐÈçÏÂL502´íÎ󣩣¬ÇëÎÊÔõô½â¾ö£¿£¿ÏÈллÁË£¡£¡ >>>>>>>>>> Convergence criterion not met. SCF Done:  E(UHF) =  -797.751881070     A.U. after  129 cycles              Convg  =    0.1942D-03             -V/T =  2.0005              S**2   =   1.0189 KE= 7.973879077682D+02 PE=-4.239264062232D+03 EE= 1.457896016980D+03 Annihilation of the first spin contaminant: S**2 before annihilation     1.0189,   after     0.8184 Convergence failure -- run terminated. Error termination via Lnk1e in d:\G03W\l502.exe at Wed May 12 17:20:34 2010. Job cpu time:  0 days  1 hours 41 minutes 39.0 seconds. File lengths (MBytes):  RWF=     91 Int=      0 D2E=      0 Chk=      3 Scr=      1

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