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[求助]
高斯服务器计算出错
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在高斯服务器上计算分子能量 没有报错，最后出来了这几行。。心思实在看不懂 请大神帮助 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-06 within 600 cycles. Requested convergence on MAX density matrix=1.00D-04. Requested convergence on energy=1.00D-04. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F |
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等待1益达: 回帖置顶 2017-09-10 09:48:40
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输入文件 %chk=3OO-Ni-rGy2.chk %nproc=8 %mem=20GB # opt=z-mat freq cam-b3lyp/gen geom=connectivity 5d optcyc=600 pseudo=read scf=(conver=6,direct) scfcyc=600 Title Card Required 0 3 C 0.67616000 -7.12049900 0.00014800 C -0.67613400 -7.12051300 0.00012600 C 5.39367100 -5.84295800 -0.00011100 C 4.05423700 -5.88018400 0.00029300 C 7.53250200 -4.59940700 -0.00119800 C 8.28513500 -3.40895600 -0.00203700 C 4.84816900 -2.33945400 -0.00038000 C 1.45080900 -5.89597200 0.00065600 C 2.80219400 -5.90022800 0.00011800 C 9.54781100 -1.10577400 -0.00397900 C 8.89357400 -2.35470600 -0.00327700 C 6.16300700 -4.61556000 -0.00060100 C 5.44906900 -3.38307700 -0.00191300 C 4.13941800 -1.11078100 -0.00279100 C -1.45080200 -5.89599000 0.00024800 C -2.80219100 -5.90026400 0.00034200 C 0.69315500 -4.65708600 0.00047000 C 1.28876600 -3.35401000 0.00147500 C -1.90361900 -2.26396900 0.00212100 C -5.39366600 -5.84295800 -0.00090000 C -4.05422800 -5.88017300 -0.00043600 C 2.74451400 -1.09834100 0.00306700 C 1.90348100 -2.26384300 0.00089500 C -0.69313200 -4.65710200 0.00143800 C -1.28880200 -3.35404400 0.00125000 C -2.74451800 -1.09839500 -0.00032200 C -6.16301800 -4.61557900 -0.00075300 C -5.44907700 -3.38308800 0.00179500 C -8.89357900 -2.35470400 -0.00095200 C -4.13945100 -1.11076700 0.00435900 C -4.84820500 -2.33944400 0.00111800 C -7.53251600 -4.59941300 -0.00179100 C -8.28514700 -3.40895900 -0.00160300 C -9.54780800 -1.10577900 -0.00103700 C 8.87824900 0.08515600 -0.00311800 C 7.45527800 0.09573600 -0.00033100 C 8.30622600 3.63690600 -0.00101400 C 4.83141200 0.11682300 0.00287200 C 6.25098300 0.11548000 -0.00098700 C 9.56460100 1.37107400 -0.00334800 C 8.93246400 2.54190500 -0.00240200 C 7.61751100 4.77468100 0.00003000 C 2.04428700 0.12938400 -0.00151200 C 0.62168900 -0.01482500 0.00233600 C 4.13141800 1.33498000 -0.00232300 C 4.84699100 2.55810700 0.00091100 C 1.41122000 3.63164500 0.00354200 C -2.04430000 0.12934400 0.00472200 C -0.62167100 -0.01463800 0.00145500 C 6.15861100 4.83339600 0.00123100 C 5.44784500 3.60223000 -0.00060500 C 2.72025700 1.35076700 0.00454900 C 2.00787800 2.58280600 0.00044600 C 0.70419500 4.86986500 0.00047000 C -4.83141400 0.11683700 -0.00180100 C -6.25099200 0.11549100 0.00053300 C -2.72025800 1.35075700 -0.00181400 C -2.00788900 2.58280800 0.00233900 C -5.44782900 3.60225900 0.00069700 C -8.87825500 0.08516600 -0.00081400 C -7.45528900 0.09576100 -0.00151700 C -0.70418400 4.86985300 0.00168800 C -1.41116900 3.63161600 -0.00100200 C -4.13141700 1.33499900 0.00396400 C -4.84698800 2.55812900 -0.00012300 C -6.15861200 4.83340100 -0.00240600 C -9.56461700 1.37107500 -0.00171900 C -8.93249200 2.54191200 -0.00187000 C -7.61750200 4.77466200 -0.00307500 C -8.30618500 3.63687300 -0.00262800 C 5.46976200 6.01041900 0.00221600 C 4.05671300 6.07642600 0.00270900 C 1.41657100 6.09363800 0.00204900 C 2.84385300 6.09934400 0.00179200 C -1.41658400 6.09361200 -0.00055900 C -2.84386700 6.09930500 -0.00095200 C 0.69282600 7.29147100 0.00091800 C -5.46977200 6.01041800 -0.00318100 C -4.05672800 6.07642700 -0.00248100 C -0.69285800 7.29145800 0.00017600 H 10.65253200 1.34920300 -0.00462500 H 10.63499200 -1.09724400 -0.00579400 H -10.63498700 -1.09724500 -0.00087300 H -10.65254600 1.34919800 -0.00217100 H -8.06840900 -5.54530600 -0.00349000 H -5.95025800 -6.77753000 -0.00207300 H -1.22055900 -8.05844000 -0.00023500 H 1.22060700 -8.05841100 -0.00003200 H 5.95028700 -6.77751300 0.00021400 H 8.06839500 -5.54530200 -0.00052100 H 8.14895500 5.72417000 0.00012500 H 6.02311500 6.94607000 0.00326200 H 1.23472400 8.23045600 0.00116900 H -1.23477500 8.23043200 -0.00053300 H -6.02312300 6.94606800 -0.00527600 H -8.14896600 5.72413700 -0.00438800 Ni 0.00005600 -1.87930400 0.00178200 O -0.44933573 -1.66750720 1.65582256 O -1.61093573 -1.66750720 1.65582256 1 2 2.0 8 1.0 88 1.0 2 15 1.0 87 1.0 3 4 2.0 12 1.0 89 1.0 4 9 2.0 5 6 1.5 12 2.0 90 1.0 6 11 3.0 7 13 3.0 14 1.5 8 9 2.0 17 1.0 9 10 11 1.5 35 2.0 82 1.0 11 12 13 1.5 13 14 22 1.5 38 1.5 15 16 2.0 24 1.0 16 21 2.0 17 18 1.5 24 1.5 18 23 2.0 97 1.0 19 25 2.0 26 1.5 97 1.0 20 21 2.0 27 1.0 86 1.0 21 22 23 1.5 43 1.5 23 97 1.0 24 25 1.5 25 97 1.0 26 30 1.5 48 1.5 27 28 1.5 32 2.0 28 31 3.0 29 33 3.0 34 1.5 30 31 1.5 55 1.5 31 32 33 1.5 85 1.0 33 34 60 2.0 83 1.0 35 36 1.5 40 1.0 36 39 3.0 37 41 2.0 42 2.0 38 39 1.5 45 1.5 39 40 41 2.0 81 1.0 41 42 50 1.0 91 1.0 43 44 1.5 52 1.5 44 49 3.0 97 1.0 45 46 1.5 52 1.5 46 51 3.0 47 53 3.0 54 1.5 48 49 1.5 57 1.5 49 97 1.0 50 51 1.5 71 2.0 51 52 53 1.5 53 54 62 1.5 73 1.5 55 56 1.5 64 1.5 56 61 3.0 57 58 1.5 64 1.5 58 63 3.0 59 65 3.0 66 1.5 60 61 1.5 67 1.0 61 62 63 1.5 75 1.5 63 64 65 1.5 65 66 69 1.0 78 2.0 67 68 2.0 84 1.0 68 70 2.0 69 70 2.0 96 1.0 70 71 72 1.5 92 1.0 72 74 3.0 73 74 1.5 77 1.5 74 75 76 1.5 80 1.5 76 79 3.0 77 80 2.0 93 1.0 78 79 1.5 95 1.0 79 80 94 1.0 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 0.5 99 0.5 98 99 2.0 99 C H O 0 6-31G* **** Ni 0 S 3 1.00 7.6200000 -0.4082550 2.2940000 0.7455308 0.8760000 0.5325721 S 4 1.00 7.6200000 0.1872591 2.2940000 -0.3966964 0.8760000 -0.4954003 0.1153000 1.0844343 S 1 1.00 0.0396000 1.0000000 P 3 1.00 23.6600000 -0.0481558 2.8930000 0.6258473 0.9435000 0.4715158 P 1 1.00 0.0840000 1.0000000 P 1 1.00 0.0240000 1.0000000 D 4 1.00 42.7200000 0.0372699 11.7600000 0.1956103 3.8170000 0.4561273 1.1690000 0.5621587 D 1 1.00 0.2836000 1.0000000 **** NI 0 NI-ECP 2 10 d-ul potential 3 1 469.9324331 -10.0000000 2 85.4236411 -69.4084805 2 21.2674984 -12.0951020 s-ul potential 4 0 162.1686097 3.0000000 1 176.5333232 22.0253618 2 68.9562010 443.0181088 2 13.5792838 145.5696411 p-ul potential 4 0 69.0181506 5.0000000 1 275.5955596 4.9882824 2 47.1315453 256.6945853 2 12.9874075 78.4754450 |
2楼2017-09-10 09:47:25