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未央于一金蟲 (小有名氣)
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[求助]
gaussian無錯誤退出計算
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結(jié)果文件的最后幾行： Leave Link 1110 at Mon Nov 2 21:08:37 2015, MaxMem=12079595520 cpu: 378896.0 (Enter /home/mamd/yxh/g09/l1002.exe) Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 12079593776 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 80. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 1 NMat0= 27 NMatS0= 27 NMatT0= 0 NMatD0= 27 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 525 degrees of freedom in the 1st order CPHF. IDoFFX=5. 525 vectors produced by pass 0 Test12= 2.46D-12 1.00D-09 XBig12= 5.05D+03 6.29D+00. AX will form 27 AO Fock derivatives at one time. 525 vectors produced by pass 1 Test12= 2.46D-12 1.00D-09 XBig12= 1.03D+03 1.76D+00. 525 vectors produced by pass 2 Test12= 2.46D-12 1.00D-09 XBig12= 1.21D+01 3.51D-01. 522 vectors produced by pass 3 Test12= 2.46D-12 1.00D-09 XBig12= 2.00D-01 1.85D-02. 522 vectors produced by pass 4 Test12= 2.46D-12 1.00D-09 XBig12= 1.55D-03 1.62D-03. 521 vectors produced by pass 5 Test12= 2.46D-12 1.00D-09 XBig12= 8.08D-06 8.20D-05. 411 vectors produced by pass 6 Test12= 2.46D-12 1.00D-09 XBig12= 4.17D-08 5.87D-06. 輸入文件： %nprocshared=40 %mem=11520MW #p opt freq=noraman b3lyp/6-311g(d,p) geom=connectivity Title Card Required 0 2 C 0.78378376 0.40540540 0.00000000 C 0.82637276 2.44090540 0.87181400 C -1.05513224 1.26740840 0.92742200 。 。 。 。 。 。 N -18.23475324 1.67429640 0.81209000 H -18.70695824 0.87651840 0.42375200 H -18.68990524 2.26275540 1.48868400 1 15 2.0 16 1.5 21 1.0 2 14 1.5 16 1.5 47 1.0 3 14 1.5 15 2.0 55 1.0 4 11 1.5 13 2.0 47 1.0 5 17 2.0 18 1.5 21 1.0 6 10 1.0 17 1.5 19 1.5 7 10 1.0 11 1.5 12 1.5 8 10 1.0 9 12 1.5 13 1.5 76 1.0 10 11 12 13 14 15 16 17 18 20 1.5 19 20 1.5 20 28 1.0 21 22 1.0 22 23 1.5 24 1.5 23 25 1.5 24 26 1.5 25 27 1.5 39 1.0 26 27 2.0 34 1.0 27 28 29 1.0 38 1.0 29 30 1.5 31 1.5 30 32 1.5 31 33 1.5 32 34 1.0 35 1.5 33 35 1.5 36 1.0 34 81 1.0 35 36 37 1.0 99 1.0 37 38 39 40 1.0 97 1.0 40 41 1.5 42 1.5 41 43 1.5 42 44 1.5 43 45 2.0 55 1.0 44 45 2.0 46 1.0 45 46 66 1.0 111 1.0 47 48 1.0 48 49 1.5 50 2.0 49 51 1.5 50 52 2.0 51 53 1.5 70 1.0 52 53 1.5 54 1.0 53 54 59 1.0 142 1.0 55 56 1.0 56 57 1.5 58 1.5 57 59 1.5 58 60 1.5 59 61 2.0 60 61 1.5 62 1.0 61 62 63 1.0 155 1.0 63 64 1.5 65 1.5 64 68 1.5 65 66 1.5 66 67 2.0 67 68 2.0 68 69 1.0 69 116 1.0 162 1.0 70 71 1.0 124 1.0 71 72 1.5 73 2.0 72 74 1.5 73 75 1.5 74 76 1.0 77 1.5 75 77 1.5 78 1.0 76 79 1.0 77 78 80 1.0 140 1.0 79 80 81 82 1.5 83 2.0 82 84 1.5 83 85 1.5 84 86 1.5 87 1.0 85 86 1.5 88 1.0 86 87 89 1.0 90 1.0 88 91 1.0 92 1.0 89 93 1.5 94 1.5 90 91 95 1.5 96 1.5 92 93 97 2.0 94 98 1.5 95 99 1.5 96 100 1.5 97 101 2.0 98 101 1.5 102 1.0 99 103 1.5 100 103 1.5 104 1.5 101 102 105 1.0 106 1.0 103 104 107 1.0 108 1.0 105 109 1.5 110 1.5 106 107 108 109 111 2.0 110 112 1.5 111 113 1.5 112 113 1.5 114 1.0 113 114 115 1.0 119 1.0 115 116 117 1.5 118 2.0 117 119 1.5 118 120 1.5 119 121 1.5 120 121 1.5 122 1.0 121 122 123 1.0 169 1.0 123 124 125 2.0 126 1.5 125 127 1.5 126 128 1.5 127 129 1.5 130 1.0 128 129 1.5 131 1.0 129 130 132 1.0 133 1.0 131 134 1.0 135 1.0 132 136 2.0 137 1.5 133 134 135 138 1.5 139 1.5 136 140 1.5 137 141 1.5 138 142 2.0 139 143 1.5 140 144 1.5 141 144 1.5 145 1.5 142 146 1.5 143 146 1.5 147 1.0 144 145 148 1.0 149 1.0 146 147 150 1.0 151 1.0 148 149 150 152 1.5 153 1.5 151 152 154 1.5 153 155 2.0 154 156 1.5 157 1.0 155 156 2.0 156 157 158 1.0 159 1.0 158 159 160 1.5 161 1.5 160 162 2.0 161 163 1.5 162 164 1.5 163 164 1.5 165 1.0 164 165 166 1.5 166 167 1.5 168 1.5 167 169 1.5 168 170 1.5 169 171 1.5 170 171 1.5 172 1.5 171 172 173 1.0 174 1.0 173 174 沒有錯誤信息，唯一的warning是 **** Warning!!: The smallest beta delta epsilon is 0.54210542D-01 用的版本是gaussian09 望大神指導(dǎo) |
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