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[求助]gaussian出错，L804错误，请高手帮忙？
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MP2优化的时候最后一步总出错，请大家帮忙看看是什么错误，该怎么样解决？ 还有，下边那个warning是什么意思？ 输入文件如下： %chk=4 3 0 18 30 4.chk %mem=30MW maxdisk=2000MB %nproc=2 # opt mp2/6-311++g(d,p) scf=tight freq 4 3 0 -0.58655464 -56.59472119 TIPnP=4 18 13 0 1 O 0.447807 -0.352312 -0.252595 H 0.019223 0.513413 -0.152615 H 1.393837 -0.196469 -0.111203 N -1.558768 1.733449 0.031829 H -1.881163 2.269840 -0.767074 H -2.132945 0.889654 0.085562 H -1.761047 2.291163 0.855118 出错信息如下： **** Warning!!: The largest alpha MO coefficient is 0.13161238D+02 Disk-based method using ON**2 memory for 16 occupieds at a time. Permanent disk used for amplitudes= 10393600 words. Estimated scratch disk usage= 152863145 words. Actual scratch disk usage= 123872681 words. JobTyp=1 Pass 1: I= 5 to 20 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2897435299D-01 E2= -0.1005983852D+00 alpha-beta T2 = 0.1788155636D+00 E2= -0.6371101607D+00 beta-beta T2 = 0.2897435299D-01 E2= -0.1005983852D+00 ANorm= 0.1112099038D+01 E2 = -0.8383069311D+00 EUMP2 = -0.24555569630408D+03 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 45 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 302 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 31457280. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 16820000 WUsed= 21853793 WInt= 320096 WEnd= 115315200 Dk804= 60972500. Dk1111= 0. Dk1112= 191327500. MaxDsk= 262144000 LAFull= 16820000 DskLim= 262144000. NUsed= 449207589. 310972349. 220312862. 206134044. 172706013. 150420659. In DefCFB: NBatch= 3, ICI= 20, ICA= 49, LFMax= 17 Large arrays: LIAPS= 123883760, LIARS= 53329640 words. Semi-Direct transformation. ModeAB= 4 MOrb= 20 LenV= 30842282 LASXX= 41238745 LTotXX= 41238745 LenRXX= 83221195 LTotAB= 41982450 MaxLAS= 41378700 LenRXY= 0 NonZer= 124459940 LenScr= 189815808 LnRSAI= 41378700 LnScr1= 64122880 LExtra= 24145973 Total= 402684556 MaxDsk= 262144000 SrtSym= T ITran= 4 Transformation cannot fit in the specified MaxDisk. Error termination via Lnk1e in d:\program files\G03W~1\l804.exe at Sat Jun 07 15:50:26 2008. Job cpu time: 0 days 1 hours 25 minutes 11.0 seconds. File lengths (MBytes): RWF= 1680 Int= 0 D2E= 0 Chk= 6 Scr= 1 [search]MP2优化l804出错[/search] [ Last edited by bingfei101 on 2008-6-7 at 19:31 ] |
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