24小时热门版块排行榜

返回列表

毛毛虫_

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 27.4
红花: 1
帖子: 267
在线: 126.4小时
虫号: 1883594
注册: 2012-07-08
性别: MM
专业: 理论和计算化学

[求助] gaussian Charge = 0 Multiplicity = 1 End of file in ZSymb. errorL101 已有2人参与

本人最近在做金属富勒烯的计算，遇到这个错误应该怎么解决呢？
gaussian输入文件：
%mem=10GB
%nprocshared=8
%chk=GdC82-OOH-2.chk
#p opt ub3lyp/gen pop=nbo opt=modredundant  pseudo=read

ok

-1 7
C                -1.18791300 4.01912000 -1.04613900
C                -0.58339500 4.01266000 1.29645600
C                -1.61449300 3.96519600 0.31332500
C                0.18708300 3.95009600 -1.40538400
C                0.79709700 3.95180200 0.94408900
C                1.20318900 3.87716500 -0.41417800
C                -1.92643100 3.32538900 -2.08519900
C                -0.73097400 3.31369100 2.55853800
C                0.30197900 3.18962000 -2.65027600
C                1.50647900 3.18277400 1.96254000
C                -2.85936400 3.24971300 0.63141200
C                2.38055700 3.11145600 -0.71791700
C                -1.00492900 2.76719700 -3.04392800
C                0.53430300 2.74844600 2.93871800
C                -3.08634300 2.65754300 -1.79026600
C                -1.89572200 2.64493200 2.86061500
C                -3.59103200 2.63527000 -0.42718200
C                -2.99467400 2.62969900 1.90619700
C                2.49931500 2.38926200 -1.94335400
C                3.12824200 2.40713600 0.28104200
C                1.43463400 2.38635000 -2.91052400
C                2.63115200 2.39777900 1.63603000
C                -1.23408800 1.47971900 -3.62071200
C                0.60114700 1.45652600 3.51668400
C                -3.38736400 1.39361400 -2.43306800
C                -1.85159700 1.38099600 3.55138200
C                -4.28755900 1.40423000 -0.25164400
C                -3.69284200 1.39768700 2.07696300
C                3.33370300 1.25027900 -1.70943500
C                3.76525900 1.25388100 -0.32296300
C                1.23606500 1.19458300 -3.65950600
C                2.82801200 1.16361600 2.34959100
C                -2.45338000 0.73884900 -3.27518300
C                -0.62435900 0.71776900 3.81673800
C                -4.21195700 0.67147500 -1.50889300
C                -3.02313100 0.65701900 3.13509800
C                -4.29473700 0.70986900 0.98776500
C                -0.07800800 0.74605000 -3.99092000
C                1.78689000 0.71018800 3.22834500
C                3.08108800 0.03402600 -2.44405700
C                4.32130500 0.01949600 0.44954900
C                2.06876800 0.03176500 -3.43126900
C                3.52111700 0.01417000 1.79127300
C                -0.06947500 -0.70322600 -3.99737500
C                1.79672100 -0.71339000 3.22350300
C                -4.28560000 -0.76420600 0.98123800
C                -4.20361000 -0.70227500 -1.51506800
C                -3.01469500 -0.71533000 3.12903500
C                -2.44456800 -0.73206400 -3.28178100
C                -0.61532300 -0.75360600 3.81013100
C                1.24989500 -1.13857000 -3.66977700
C                2.84759800 -1.14808300 2.34532700
C                3.34967700 -1.18551700 -1.71743600
C                3.79088400 -1.20578900 -0.33397400
C                -4.27007900 -1.44726900 -0.26439400
C                -3.67539200 -1.45444200 2.06422100
C                -3.37048300 -1.40588000 -2.44561400
C                -1.83448800 -1.42887900 3.53891400
C                -1.21633300 -1.45463900 -3.63365800
C                0.61930400 -1.47539900 3.50440300
C                1.46159400 -2.33300300 -2.92963400
C                2.66574500 -2.37711400 1.61859300
C                2.52402800 -2.32876700 -1.95991700
C                3.16341800 -2.36738900 0.26235200
C                -3.55879100 -2.66808500 -0.45082600
C                -2.96237300 -2.67644500 1.88256900
C                -3.05397000 -2.67181800 -1.81414300
C                -1.86335800 -2.68717900 2.83697000
C                -0.97168300 -2.74449900 -3.06847600
C                0.56815400 -2.76265700 2.91463800
C                2.41484700 -3.06405100 -0.74190200
C                -2.81983300 -3.28325700 0.60232200
C                0.34016600 -3.15379500 -2.67777900
C                1.54627100 -3.17599100 1.93489800
C                -1.88625700 -3.32294800 -2.11504000
C                -0.69064400 -3.33949800 2.52942600
C                1.24887400 -3.85030600 -0.44729900
C                0.23457200 -3.92711400 -1.43995700
C                0.84502100 -3.94372100 0.90984500
C                -1.56626100 -3.98070600 0.27812900
C                -1.13933600 -4.01692900 -1.08194300
C                -0.53493000 -4.02493500 1.26118900
Gd                1.70625700 -0.01556400 0.17617500
O                5.76478751 -0.05087478 0.56747349
O                6.66040342 -0.53877820 -0.18931075
H                6.40945315 -1.04087327 -0.96810757

41 84 f

C H O 0
3-21g
****
Gd 0
CEP-121G
****

Gd 0
CEP-121G

输出错误行：
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
End of file in ZSymb.
Error termination via Lnk1e in /home/users/jxnuphyoy2/g09/l101.exe at Sun Mar  3 00:44:38 2013.
Job cpu time:  0 days  8 hours  2 minutes 45.6 seconds.
File lengths (MBytes):  RWF= 601 Int=    0 D2E=    0 Chk=    40 Scr=

请教高手这是电荷和自选多重度设错了吗？可是，整个体系是带一个负电荷，而GdC82本身自选度是7，整个体系自选度应该也是7呀？没错吧？那到底是什么问题呢？

回复此楼