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guozinina新虫 (小有名气)
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[求助]
Error on total polarization charges =0.02345
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输入文件： %nprocshared=48 %mem=15GB %chk=190-1a-1.chk # opt freq b3lyp/6-31+g(d,p) scrf=(solvent=methanol) geom=connectivity **** 0 1 C -3.64100000 -0.04100000 3.19200000 C -3.07800000 -1.28500000 2.89800000 C -2.07400000 -1.35900000 1.93000000 C -1.62000000 -0.19900000 1.26200000 C -2.21900000 1.03300000 1.58400000 C -3.22500000 1.11300000 2.54600000 C -0.52600000 -0.34300000 0.20500000 C -1.02300000 -0.52200000 -1.25900000 C 0.13900000 -0.69800000 -2.24100000 O -4.62600000 0.05500000 4.13800000 C 3.23200000 -0.70100000 2.95000000 C 4.01400000 0.45000000 2.97800000 C 3.65400000 1.58000000 2.24000000 C 2.48500000 1.51000000 1.47400000 C 1.67700000 0.37700000 1.41800000 C 2.06400000 -0.75000000 2.17800000 N 1.90000000 2.45000000 0.66900000 C 0.75500000 1.96600000 0.10300000 C 0.56400000 0.66200000 0.53200000 C 0.61000000 0.34700000 -3.05800000 C 1.69700000 0.15300000 -3.91400000 C 2.30600000 -1.10400000 -3.96100000 C 1.86300000 -2.15300000 -3.17100000 C 0.78400000 -1.94800000 -2.31100000 O 3.36900000 -1.31600000 -4.79800000 O 0.07900000 2.78100000 -0.69300000 C -2.15500000 0.40500000 -1.74900000 O -1.86600000 1.78900000 -1.58300000 O 2.25700000 1.09000000 -4.74500000 C 1.73600000 2.41200000 -4.65300000 O -3.59400000 -2.32900000 3.62000000 C -3.05000000 -3.61900000 3.36300000 H -1.62200000 -2.31400000 1.68000000 H -1.90700000 1.95100000 1.09400000 H -3.67700000 2.06900000 2.79200000 H -0.04500000 -1.31100000 0.42000000 H -1.52800000 -1.50400000 -1.27000000 H -4.74600000 -0.85900000 4.46200000 H 3.52700000 -1.56900000 3.53400000 H 4.91700000 0.47100000 3.58300000 H 4.26300000 2.47800000 2.26600000 H 1.46600000 -1.65600000 2.17400000 H 2.25300000 3.38100000 0.50600000 H 0.12700000 1.31500000 -3.00800000 H 2.35400000 -3.12000000 -3.21900000 H 0.45000000 -2.77700000 -1.69000000 H 3.50100000 -0.45900000 -5.25000000 H -0.73000000 2.30300000 -1.02200000 H -2.36800000 0.22500000 -2.80900000 H -3.07500000 0.19400000 -1.19300000 H -2.65800000 2.26100000 -1.91600000 H 2.31100000 3.04500000 -5.33600000 H 0.68900000 2.44500000 -4.97100000 H 1.85700000 2.81700000 -3.64300000 H -3.23200000 -3.92400000 2.32800000 H -1.98200000 -3.65100000 3.60500000 H -3.56100000 -4.33300000 4.01600000 1 2 1.5 6 1.5 10 1.0 2 3 1.5 31 1.0 3 4 1.5 33 1.0 4 5 1.5 7 1.0 5 6 1.5 34 1.0 6 35 1.0 7 8 1.0 19 1.0 36 1.0 8 9 1.0 27 1.0 37 1.0 9 20 1.5 24 1.5 10 38 1.0 11 12 1.5 16 1.5 39 1.0 12 13 1.5 40 1.0 13 14 1.5 41 1.0 14 15 1.5 17 1.0 15 16 1.5 19 1.0 16 42 1.0 17 18 1.0 43 1.0 18 19 2.0 26 1.0 19 20 21 1.5 44 1.0 21 22 1.5 29 1.0 22 23 1.5 25 1.0 23 24 1.5 45 1.0 24 46 1.0 25 47 1.0 26 48 1.0 27 28 1.0 49 1.0 50 1.0 28 51 1.0 29 30 1.0 30 52 1.0 53 1.0 54 1.0 31 32 1.0 32 55 1.0 56 1.0 57 1.0 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 --link1-- %nprocshared=48 %mem=15GB %chk=190-1a-1.chk # td=(nstate=60) b3lyp/6-311++g(2d,2p) scrf=(solvent=methanol) geom=allcheck 大家好，上面是我的输入文件，利用实验室自己的工作站计算的，可是每次计算都会提示出错Error on total polarization charges =0.02345，请教大家这是什么情况呢？试过几个结构都是这个问题，不知道是软件出了问题还是系统问题？系统是linux。谢谢大家 |
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