| 查看: 539 | 回复: 2 | |||
| 当前主题已经存档。 | |||
| 【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 我不是马甲！ 的 10 个金币 | |||
[交流]
【求助】高斯计算错误！！！
|
|||
|
请大家帮忙看看出错在哪里？怎么修改？谢谢！！ %chk=F:\PANH2O\PAN2H2O\out\TS2.chk %mem=1750mb %RWF=1,2999MB,2,2999MB,3,2999MB,4,2999MB,5,2999MB,6,2999MB,7,2999MB,8,2999MB Default route: MaxDisk=3000MB ------------------------------------------------------------- #ump2(Direct)/6-31++g(d,p) opt=(ts,noeigen,calcfc,maxcyc=200) ------------------------------------------------------------- 1/5=1,6=200,10=4,11=1,18=20,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1/1,2,3; 4/7=2/1; 5/5=2,38=5/2; 8/6=3,8=1,10=2,19=11,27=393216000,30=-1/1; 9/15=3,27=393216000/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,27=393216000,30=-1/11,4; 10/5=1,20=4/2; 。。。。。。 **** Warning!!: The largest beta MO coefficient is 0.48247260D+02 Disk-based method using ON**2 memory for 8 occupieds at a time. Permanent disk used for amplitudes= 91082361 words. Estimated scratch disk usage= 220658040 words. Actual scratch disk usage= 167520120 words. JobTyp=2 Pass 1: I= 11 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. JobTyp=2 Pass 2: I= 19 to 26 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. JobTyp=2 Pass 3: I= 27 to 34 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. JobTyp=2 Pass 4: I= 35 to 41 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 167520120 words. JobTyp=3 Pass 1: I= 11 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. JobTyp=3 Pass 2: I= 19 to 26 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. JobTyp=3 Pass 3: I= 27 to 34 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. JobTyp=3 Pass 4: I= 35 to 41 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8238513419D-01 E2= -0.2585933670D+00 alpha-beta T2 = 0.4174531006D+00 E2= -0.1342082110D+01 beta-beta T2 = 0.8238513419D-01 E2= -0.2585933670D+00 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.65768126039D+03 E(PMP2)= -0.65954052923D+03 ANorm= 0.1257864607D+01 E2 = -0.1859268844D+01 EUMP2 = -0.65954052923020D+03 G2DrvN: will do 18 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= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 54 degrees of freedom in the 1st order CPHF. 51 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 51 vectors were produced by pass 1. 51 vectors were produced by pass 2. 51 vectors were produced by pass 3. 51 vectors were produced by pass 4. 51 vectors were produced by pass 5. 51 vectors were produced by pass 6. 24 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 5.39D-15 Conv= 1.00D-12. Inverted reduced A of dimension 384 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 229376000. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 366130574 Warning! MaxDisk= 393216000 but minimum for overlay 11= 1199537753.. WUsed= 135941079 WInt= 2382624 WEnd= 133938688 Dk804= 428524067. Dk1111= 0. Dk1112= 1061214050. MaxDsk= 393216000 LAFull= 366130574 DskLim= 393216000. NUsed= 64719605. 3035616501. 2191895760. 2071808345. 1758337531. 1549356989. In DefCFB: NBatch= 1, ICI= 41, ICA=191, LFMax= 28 Large arrays: LIAPS= 0, LIARS= 483266672 words. readwa-lseekm |
回复此楼» 猜你喜欢
Comsol 6.0 桶内肥料产热产湿过程模拟求助
已经有1人回复
-
分子动力学 Plumed教程求助
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有80人回复
-
微纳hub，微纳加工的宝库
已经有0人回复
-
研究生学术新锐奖｜宁波微纳材料研讨会参会通知
已经有2人回复
-
申请2027年材料/化学类博士
已经有6人回复
-
微纳加工里的 lift-off 工艺
已经有0人回复
-
求相关合成条件
已经有12人回复
-
2027春季申博自荐
已经有6人回复
-
青基的材料青椒们，可以把硕士联培生送我这里，要研二男生
已经有63人回复
abbott
金虫 (著名写手)
不要用QQ问我东西
- 应助: 16 (小学生)
- 金币: 1071.6
- 散金: 2787
- 红花: 10
- 帖子: 1015
- 在线: 105.2小时
- 虫号: 452267
- 注册: 2007-11-05
- 性别: GG
- 专业: 计算机硬件技术
2楼2008-10-19 15:37:36
3楼2008-10-19 16:10:03
10