24小时热门版块排行榜

返回列表

dkstatsra

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 23
帖子: 18
在线: 5.8小时
虫号: 2632458

[交流] Consistency failure #1 in Separa. 的L301错误是怎么回事？

Sample Text
输入文件如下
%nprocshared=8
%mem=10GB
# opt freq ub3lyp/6-31+g(d,p) scrf=(iefpcm,solvent=water)
geom=connectivity

Title Card Required

0 2
C                0.62800300 0.81482700 0.44362000
C                0.75345200 1.50784900 -0.76591200
C                -0.33128100 1.21586200 1.38007800
C                -0.06808200 2.59694500 -1.03412100
H                1.48529000 1.18599500 -1.50087500
S                1.68088300 -0.59292300 0.86016400
C                -1.15451000 2.30828100 1.11845000
H                -0.44146900 0.67604500 2.31755100
C                -1.03563600 3.01799100 -0.09430700
H                0.02765500 3.12884200 -1.97709600
O                3.04281800 0.05551300 1.32686400
O                2.07202000 -1.19363500 -0.53633500
H                -1.89868100 2.61319600 1.84903500
N                -1.89291200 4.06751500 -0.38811700
H                -1.58513100 4.72179400 -1.09517000
H                -2.34482600 4.51940300 0.39569000
N                -1.72484600 -2.72125700 -0.44007600
C                -2.87549400 -2.04670300 -0.33996300
H                -1.35134200 -2.61083300 -1.38775100
C                -3.45538300 -1.30696700 -1.42499200
N                -3.49627000 -2.09924000 0.89159800
C                -4.65437400 -0.63568000 -1.23662500
H                -2.94438200 -1.28331000 -2.38241600
C                -4.63749800 -1.44782200 1.04007500
C                -5.26696800 -0.70012100 0.01822600
H                -5.10529300 -0.07200700 -2.04711400
H                -5.10332700 -1.50672900 2.02188000
H                -6.20427100 -0.19253800 0.21818400
Cu                4.05005100 -0.43588500 -0.42391200

1 2 1.5 3 1.5 6 1.0
2 4 1.5 5 1.0
3 7 1.5 8 1.0
4 9 1.5 10 1.0
5
6 11 1.0 12 1.5
7 9 1.5 13 1.0
8
9 14 1.0
10
11
12
13
14 15 1.0 16 1.0
15
16
17 18 1.5 19 1.0
18 20 1.5 21 1.5
19
20 22 1.5 23 1.0
21 24 2.0
22 25 1.5 26 1.0
23
24 25 1.5 27 1.0
25 28 1.0
26
27
28
29

输出文件尾：
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model             : PCM.
Atomic radii       : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation  : None.
Solution method    : Matrix inversion.
Cavity type       : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm    : GePol (No added spheres)
                     Default sphere list used, NSphG= 29.
                     Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                     Smoothing algorithm: Karplus/York (Gamma=1.0000).
                     Polarization charges: spherical gaussians, with
                                          point-specific exponents (IZeta= 3).
                     Self-potential: point-specific (ISelfS= 7).
                     Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives    : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                     Cavity 1st derivative terms included.
Solvent             : Water, Eps=  78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
Consistency failure #1 in Separa.
Error termination via Lnk1e in /home/ntrip/soft//g09/l301.exe at Fri Sep 13 11:06:25 2013.
Job cpu time:  0 days  9 hours 10 minutes 55.0 seconds.
File lengths (MBytes):  RWF= 332 Int=    0 D2E=    0 Chk=    18 Scr=    1
谁能解答下，万分感谢！！

回复此楼

» 猜你喜欢

湖南大学刘巧玲课题组2026年博士研究生招生信息已经有28人回复
南方科技大学表面催化反应动力学研究课题组招收2026届博士生已经有1人回复
物理化学论文润色/翻译怎么收费? 已经有68人回复
厦门大学侯旭团队招聘青年教师、博士后及博硕士研究生已经有2人回复
北京邮电大学物理学院老师招收博士生已经有3人回复
哈工大深圳表界面物理化学方向（胶体与界面，光谱探测研究）博士招生已经有0人回复
元素硫的化合价和氧化态已经有1人回复
江苏科技大学2026年招聘启事已经有1人回复
Comsol 6.0 桶内肥料产热产湿过程模拟求助已经有1人回复
International Journal of Nanoscience属于中科院4区吗？已经有0人回复

» 抢金币啦！回帖就可以得到:

查看全部散金贴

1楼 2013-09-13 16:01:42

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主 dkstatsra 的主题更新