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ÊäÈëÎļþ£º #p b3lyp/6-31++g(d,p) scrf(pcm,read,dovacuum,externaliteration) Êä³öÎļþ£¨×îºó²¿·Ö£©£º Baa -0.0062 0.451 0.161 0.150 0.7141 0.1210 -0.6896 9 O(17) Bbb -0.0041 0.295 0.105 0.098 0.6816 -0.3449 0.6453 Bcc 0.0103 -0.746 -0.266 -0.249 0.1598 0.9308 0.3287 Baa -0.0087 0.628 0.224 0.209 0.7135 -0.1794 0.6773 10 O(17) Bbb -0.0032 0.234 0.083 0.078 0.6628 0.4861 -0.5695 Bcc 0.0119 -0.861 -0.307 -0.287 -0.2271 0.8553 0.4657 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 24 17:50:40 2014, MaxMem= 1073741824 cpu: 3.6 (Enter /opt//g09/l124.exe) SC-PCM: Using the SCF density. SC-PCM: The equilibrium contribution to the free energy is -0.068199183 a.u. SC-PCM: The total energy including the PCM contribution is -342.461159696 a.u. SC-PCM: Erms= 0.52528D-05 Emax= 0.17248D-04 Qconv= 0.10000D-06 SC-PCM: Iterating to achieve self-consistent PCM reaction field, IExtIt= 50. SC-PCM: Convergence not achieved within 50 iterations ... aborting job. Error termination via Lnk1e in /opt//g09/l124.exe at Thu Jul 24 17:50:41 2014. Job cpu time: 0 days 0 hours 5 minutes 36.1 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 3 Scr= 1 ÇëÎÊÕâ¸öÎÊÌâÔõô½â¾ö°¡£¿Ð»Ð» |
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