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sunyang7965铁杆木虫 (正式写手)
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[求助]
总是出现PCMQM: There is more than one cavity, setting IComp=0.
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高斯输入文件为下列，为什么总是出现： PCMQM: There is more than one cavity, setting IComp=0. 求教如何解决？ 感激不尽！！！！！！ %mem=64000MB %nprocshared=12 # opt b3lyp/6-311++g(d,p) scrf=(solvent=water) UA water1 0 1 C -1 7.51200000 3.00500000 7.47000000 C -1 8.15400000 2.22100000 9.53400000 C -1 6.84700000 2.33900000 10.08100000 C -1 5.79300000 2.79900000 9.26500000 C -1 8.20900000 1.51400000 11.68100000 H -1 5.44400000 3.46800000 7.33100000 H -1 1.86200000 2.89500000 6.76100000 H -1 0.67100000 2.66800000 7.84100000 H -1 6.27700000 2.18000000 12.17800000 H -1 9.98400000 1.46000000 10.47700000 Na -1 8.80100000 2.91100000 4.14800000 Na -1 7.44200000 0.99200000 14.77900000 N -1 6.20100000 3.10800000 7.96000000 N -1 8.52100000 2.54600000 8.27300000 N -1 6.88100000 1.84800000 11.38800000 N -1 8.97100000 1.72900000 10.53800000 O -1 1.68500000 2.70400000 7.71800000 O -1 7.72800000 3.38000000 6.25600000 O -1 4.53900000 2.94500000 9.58000000 O -1 8.63200000 1.07400000 12.79700000 C -1 4.54300000 0.96000000 5.32700000 C -1 2.86900000 2.59400000 15.95800000 C -1 3.90100000 1.74300000 3.26300000 C -1 2.22800000 3.37800000 13.89500000 C -1 5.20800000 1.62600000 2.71600000 C -1 3.53500000 3.26000000 13.34700000 C -1 6.26200000 1.16600000 3.53300000 C -1 4.58900000 2.80000000 14.16400000 C -1 3.84600000 2.45000000 1.11600000 C -1 2.17300000 4.08500000 11.74700000 H -1 6.61100000 0.49700000 5.46600000 H -1 4.93700000 2.13200000 16.09700000 H -1 0.65900000 1.07000000 6.03700000 H -1 1.85000000 1.29600000 4.95600000 H -1 5.77800000 1.78400000 0.61900000 H -1 4.10500000 3.41900000 11.25000000 H -1 2.07100000 2.50500000 2.32100000 H -1 0.39700000 4.13900000 12.95200000 Na -1 3.25400000 1.05400000 8.65000000 N -1 5.85400000 0.85700000 4.83700000 N -1 4.18000000 2.49100000 15.46800000 N -1 3.53400000 1.41900000 4.52400000 N -1 1.86100000 3.05300000 15.15500000 N -1 5.17300000 2.11600000 1.40900000 N -1 3.50000000 3.75100000 12.04100000 N -1 3.08400000 2.23500000 2.25900000 N -1 1.41000000 3.87000000 12.89100000 O -1 0.83600000 1.26100000 5.07900000 O -1 4.32700000 0.58400000 6.54100000 O -1 2.65300000 2.21900000 17.17200000 O -1 7.51600000 1.01900000 3.21700000 O -1 5.84200000 2.65400000 13.84800000 O -1 3.42300000 2.89100000 0.00000000 O -1 1.74900000 4.52500000 10.63100000 C -1 17.04600000 3.00500000 7.47000000 C -1 17.68800000 2.22100000 9.53400000 C -1 16.38100000 2.33900000 10.08100000 C -1 15.32700000 2.79900000 9.26500000 C -1 17.74300000 1.51400000 11.68100000 H -1 14.97800000 3.46800000 7.33100000 H -1 11.39600000 2.89500000 6.76100000 H -1 10.20500000 2.66800000 7.84100000 H -1 15.81100000 2.18000000 12.17800000 H -1 19.51800000 1.46000000 10.47700000 Na -1 18.33500000 2.91100000 4.14800000 Na -1 16.97600000 0.99200000 14.77900000 N -1 15.73500000 3.10800000 7.96000000 N -1 18.05500000 2.54600000 8.27300000 N -1 16.41500000 1.84800000 11.38800000 N -1 18.50500000 1.72900000 10.53800000 1 13 1.0 14 1.5 18 1.5 2 3 1.5 14 1.5 16 1.0 3 4 1.5 15 1.0 4 13 1.0 19 1.5 5 15 1.0 16 1.0 20 2.0 6 13 1.0 7 17 1.0 8 9 15 1.0 10 16 1.0 11 12 13 14 15 16 17 18 19 20 21 40 1.0 42 1.5 49 1.5 22 41 1.0 43 1.5 50 1.5 23 25 1.5 42 1.5 46 1.0 24 26 1.5 43 1.5 47 1.0 25 27 1.5 44 1.0 26 28 1.5 45 1.0 27 40 1.0 51 1.5 28 41 1.0 52 1.5 29 44 1.0 46 1.0 53 2.0 30 45 1.0 47 1.0 54 2.0 31 40 1.0 32 41 1.0 33 48 1.0 34 35 44 1.0 36 45 1.0 37 46 1.0 38 47 1.0 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 67 1.0 68 1.5 72 1.5 56 57 1.5 68 1.5 70 1.0 57 58 1.5 69 1.0 58 67 1.0 73 1.5 59 69 1.0 70 1.0 74 2.0 60 67 1.0 61 71 1.0 62 63 69 1.0 64 70 1.0 |
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