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[求助]
优化杂三蝶烯，确定不了基组？ 已有1人参与
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优化杂三蝶烯（顺势），基组确定不了，求助。（已用过B3LYP，M06/6-31G（d）） 结果总是l301出错 Error termination via Lnk1e in /data2/G09/g09/l301.exe at Fri Mar 24 20:58:27 2017 |
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2017-03-24 22:31:01, 52.08 K
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2楼2017-03-24 22:34:00
3楼2017-03-25 10:28:48
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%rwf=a1,40gb,a2,20gb %nosave %chk=test.chk %mem=500MB %nprocshared=12 #p m06/gen Test 0 1 Pt -2.40140000 -15.91120000 -5.79220000 Cl -1.80980000 -15.53200000 -3.57970000 Cl -2.87550000 -18.12960000 -5.21860000 P -2.26100000 -13.70810000 -6.05940000 P -2.63760000 -16.54180000 -7.91410000 O -4.97420000 -10.20380000 -10.03190000 O -0.73090000 -21.62350000 -10.34350000 N -1.85480000 -10.93010000 -6.33420000 N -3.16930000 -17.47830000 -10.52250000 C -3.07030000 -12.78030000 -7.40400000 C -4.01000000 -13.23110000 -8.31690000 H -4.24000000 -14.13070000 -8.33700000 C -4.61080000 -12.34780000 -9.20170000 H -5.22470000 -12.66200000 -9.82560000 C -4.29810000 -10.99740000 -9.15350000 C -3.35190000 -10.52410000 -8.23400000 H -3.13090000 -9.62240000 -8.20420000 C -2.75350000 -11.42370000 -7.37470000 C -0.59260000 -13.02100000 -6.18870000 C 0.59100000 -13.74720000 -6.12500000 H 0.57540000 -14.67130000 -6.00800000 C 1.79340000 -13.06790000 -6.23630000 H 2.59800000 -13.53300000 -6.18460000 C 1.79260000 -11.69100000 -6.42670000 H 2.60620000 -11.24620000 -6.49850000 C 0.61390000 -10.96070000 -6.51160000 H 0.62940000 -10.04270000 -6.66340000 C -0.57710000 -11.63590000 -6.35910000 C -2.84440000 -12.55390000 -4.74120000 C -3.55320000 -12.84960000 -3.58370000 H -3.79060000 -13.72480000 -3.38050000 C -3.89780000 -11.79700000 -2.73610000 H -4.36280000 -11.97860000 -1.95170000 C -3.56390000 -10.48940000 -3.03980000 H -3.80530000 -9.80400000 -2.45780000 C -2.87790000 -10.19980000 -4.18910000 H -2.64960000 -9.32050000 -4.39420000 C -2.53090000 -11.22990000 -5.04140000 C -4.69510000 -8.79220000 -10.01680000 H -5.24100000 -8.35160000 -10.67000000 H -4.88830000 -8.43930000 -9.14490000 H -3.76850000 -8.64730000 -10.22240000 C -1.95710000 -18.13310000 -8.47420000 C -1.12060000 -19.00620000 -7.79960000 H -0.85210000 -18.80630000 -6.93170000 C -0.67690000 -20.18120000 -8.40870000 H -0.11380000 -20.76260000 -7.94920000 C -1.07960000 -20.48110000 -9.69890000 C -1.89980000 -19.59980000 -10.40690000 H -2.15930000 -19.79570000 -11.27760000 C -2.32050000 -18.43090000 -9.79670000 C -2.01440000 -15.61580000 -9.35580000 C -1.17540000 -14.52440000 -9.38490000 H -0.88480000 -14.14300000 -8.58790000 C -0.76290000 -13.99000000 -10.59840000 H -0.18740000 -13.25760000 -10.61790000 C -1.21470000 -14.55300000 -11.77910000 H -0.96590000 -14.17560000 -12.59370000 C -2.03240000 -15.67290000 -11.76980000 H -2.31810000 -16.05640000 -12.56710000 C -2.41380000 -16.20940000 -10.56730000 C -4.33980000 -16.80920000 -8.47790000 C -5.46780000 -16.62360000 -7.71800000 H -5.40720000 -16.31760000 -6.84120000 C -6.70950000 -16.90100000 -8.29420000 H -7.48870000 -16.75210000 -7.81090000 C -6.78400000 -17.40080000 -9.58350000 H -7.61310000 -17.61500000 -9.94510000 C -5.63640000 -17.58230000 -10.33980000 H -5.69200000 -17.89850000 -11.21220000 C -4.41680000 -17.28650000 -9.78100000 C 0.01060000 -22.60060000 -9.60690000 H 0.12850000 -23.38600000 -10.14730000 H 0.87010000 -22.24160000 -9.37230000 H -0.46820000 -22.83110000 -8.80780000 C H O N Cl 0 6-31g(d) **** Pt 0 def2-TZVP **** Pt 0 **** def2-TZVP 这样行的通不？可提上去还是错，Pt 用了def2-TZVP/ecp都错 |
4楼2017-03-25 16:12:27
送红花一朵 |
改啦，错误代码 SCF Done: E(RM06) = -4175.66591804 A.U. after 129 cycles Convg = 0.7112D-03 -V/T = 2.4811 KE= 2.819298158864D+03 PE=-2.873155545092D+04 EE= 1.155381597896D+04 Convergence failure -- run terminated. Error termination via Lnk1e in /data2/G09/g09/l502.exe at Sat Mar 25 18:12:13 2017. Job cpu time: 0 days 8 hours 48 minutes 5.2 seconds. File lengths (MBytes): RWF= 298 Int= 0 D2E= 0 Chk= 9 Scr= 2 |
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2017-03-25 19:12:53, 4.57 K
5楼2017-03-25 19:13:44
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9楼2017-03-28 08:48:07