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skysky112211木虫 (小有名气)
NaNa
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[求助]
多重度出错
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本人通过单线态的 .chk 进行三线态计算 但是出现 unresolvable inconsistency between charge and multiplicity and orbital occupancies. Orbital data will be ignored 输出文件的前部分 %nproc=6 Will use up to 6 processors via shared memory. %mem=4000MB %chk=925cisH4-s-1b3deim3H1.3.6genm0tri.chk --------------------------------------------------------- # opt=(tight,noraman) freq m06l/gen guess=read geom=check --------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,29=2,38=1/1,3; 2/9=110,12=2,40=1/2; 3/5=7,11=2,14=-4,16=1,25=1,30=1,71=1,74=-53,116=-2/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,14=-2,16=1,25=1,30=1,71=1,74=-53,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: 925cisH4-s-1b3deim3H1.3.6genm0tri.chk Charge = 0 Multiplicity = 3 C,0,-1.1445401025,-0.3204503958,-1.8750079767 C,0,-0.7016553658,-1.437417175,-1.0656937548 C,0,0.6755982006,-1.5778208352,-0.7266963423 C,0,1.5048348462,-0.4203107102,-0.7124525439 C,0,0.7583375733,0.8337197584,-0.8642042753 C,0,-0.3967219666,0.8540816104,-1.7987139906 H,0,-1.9662826939,-0.4435469199,-2.5714115866 H,0,1.0958105433,-2.5524456147,-0.5089229608 H,0,-0.5249021674,1.6786724596,-2.4904266995 Co,0,0.2896245833,-0.1989663126,0.8878130371 Co,0,-1.8279918342,0.7803816681,-0.1146659875 C,0,-0.2081768665,1.1210513353,1.9391396419 O,0,-0.380758473,1.9859409009,2.7278817179 C,0,0.7375138827,-1.2976023495,2.228099917 O,0,1.0281386635,-1.9912054558,3.1321322362 C,0,-2.1727234847,2.6004570605,0.1123421193 O,0,-2.4410807806,3.7302345838,0.2547769497 C,0,-2.9555993729,-0.042474204,1.1015908923 O,0,-3.6098174057,-0.5510824455,1.9311372811 C,0,1.4461937667,2.151591876,-0.6998219892 C,0,2.9936908037,-0.5769765398,-0.6265512117 C,0,-1.5769698052,-2.6258836655,-0.9143012476 F,0,0.5252369336,3.1523747673,-0.314315676 F,0,2.0205523603,2.6357974496,-1.8883984317 F,0,2.4449857985,2.1343548171,0.2694773197 F,0,3.6653964331,0.350293092,-1.4240451733 F,0,3.5148586291,-0.4588680339,0.6699872365 F,0,3.3826331948,-1.8545461325,-1.0702413915 F,0,-1.5131139369,-3.173717048,0.3824221418 F,0,-1.2412705902,-3.6885626185,-1.7804085898 F,0,-2.9236441685,-2.3268487605,-1.165387153 Recover connectivity data from disk. 打开后（没有完成） 居然说是单重态 在这里先感谢大家了  unresolvable.JPG  summary.JPG  picture.JPG |
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skysky112211
木虫 (小有名气)
NaNa
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chembetsey
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2楼2013-11-05 02:02:27
skysky112211
木虫 (小有名气)
NaNa
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3楼2013-11-05 10:05:29
5楼2013-12-17 09:28:26
