24小时热门版块排行榜

返回列表

realmanster

金虫 (正式写手)

应助: 0 (幼儿园)
金币: 354.5
散金: 70
帖子: 314
在线: 52.9小时
虫号: 1104963
注册: 2010-09-21
性别: MM
专业: 理论和计算化学

[求助] 错误L303求大家帮忙问题出在哪里，如何解决！

******************************************
Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
            20-Jun-2011
******************************************
%chk=F:\4ss\opt\b.chk
%mem=50MW
%nprocshared=1
Will use up to 1 processors via shared memory.
----------------------------------------------------------------------
#p b3lyp/6-311g(d,p) pop=(nbo,reg) geom=connectivity iop(6/7=3,3/33=1)
  opt test
----------------------------------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,33=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=3,28=1/1,7;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,33=1,71=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=3,19=2,28=1/1,7;
99/9=1/99;
Leave Link 1 at Mon Jun 20 15:05:28 2011, MaxMem= 52428800 cpu:    0.0
(Enter d:\g09\l101.exe)
---
opt
---
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
X                   -0.16836  -0.34749  -1.33338
X                   -0.57289  -0.51393  -2.23263
X                   0.37739 0.39759  -1.7168
X                   -0.71412  -1.09256  -0.94996
C                   0.21367 0.17406  -1.60178
C                   -0.55039  -0.86904  -1.06499
S                   1.32014 1.11204  -0.62278
S                   0.11942 0.618 -3.29191
S                   -0.45615  -1.31298 0.62514
S                   -1.65686  -1.80701  -2.04398
C                   1.29179 1.91201  -3.17532
C                   1.84972 2.14157  -1.93507
C                   -2.18645  -2.83654  -0.73169
C                   -1.62852  -2.60698 0.50855
S                   2.81067 3.71807  -3.42183
S                   -3.14389  -4.39893 0.72397
C                   -2.00434  -3.38821 1.59508
C                   -1.51628  -3.16422 3.03842
H                   -0.84184  -2.3622 3.25477
C                   -3.12457  -3.84913  -0.89512
C                   1.66761 2.69323  -4.26185
C                   2.78784 3.15415  -1.77165
C                   3.39654 3.54224  -0.41132
H                   3.09922 3.02036 0.47419
C                   1.0316 2.56535  -5.65854
H                   0.25823 1.84566  -5.82834
C                   -3.88113  -4.1425 -2.20399
H                   -3.69726  -3.54406  -3.07172
C                   -1.93806  -3.9794 4.03549
H                   -2.61247  -4.78307 3.82528
C                   -4.77899  -5.15601  -2.26055
H                   -4.96709  -5.75788  -1.39611
C                   1.44807 3.3612 -6.6733
H                   2.22105 4.08273  -6.50957
C                   4.30747 4.54248  -0.33193
H                   4.60479 5.06436  -1.21745
C                   4.91616 4.93057 1.02839
C                   5.83474 5.86283 1.46466
C                   5.95388 5.68876 2.89725
H                   6.37446 6.59302 0.86929
C                   5.09982 4.66135 3.24156
H                   4.82695 4.15891 4.16416
C                   -1.44503  -3.74827 5.47601
C                   -1.65555  -4.35543 6.69678
C                   -0.87035  -3.62052 7.66639
H                   -2.28221  -5.21566 6.91183
C                   -0.23175  -2.61267 6.97358
H                   0.45211  -1.81018 7.23133
C                   -5.53114  -5.44248  -3.57349
C                   -6.47922  -6.35657  -3.98438
C                   -6.76138  -6.06504  -5.37441
H                   -6.93758  -7.14747  -3.39843
C                   -5.96679  -4.99167  -5.7209
H                   -5.80696  -4.40655  -6.62099
C                   0.80661 3.22666  -8.06687
C                   0.97158 3.8447 -9.28919
C                   0.02863 3.22597  -10.19738
H                   1.66529 4.64041  -9.54324
C                   -0.65023 2.27045  -9.46959
H                   -1.43659 1.55244  -9.67979
S                   -0.18822 2.25176  -8.15315
S                   4.44856 4.17764 2.10635
S                   -0.57013  -2.67076 5.62119
S                   -5.19926  -4.58976  -4.62719
C                   6.86666 6.50854 3.82806
C                   7.61841 7.55034 3.04084
H                   7.57525 5.80842 4.33328
H                   6.23153 6.98843 4.61156
C                   8.52583 8.37405 3.93026
H                   8.23074 7.05162 2.24364
H                   6.88792 8.24047 2.54151
C                   9.27762 9.41581 3.143
H                   7.91351 8.87277 4.72744
H                   9.25347 7.69613 4.45
H                   9.93944 10.01045 3.8178
H                   9.91262 8.93581 2.35945
H                   8.56891 10.1157 2.63758
C                   -0.15596 3.58753  -11.68292
C                   0.77364 4.70864  -12.06913
H                   -1.22055 3.88459  -11.84394
H                   0.04899 2.67641  -12.29564
C                   0.61535 5.08713  -13.52674
H                   0.56966 5.60594  -11.42691
H                   1.83563 4.38912  -11.89798
C                   1.54492 6.2083 -13.91292
H                   0.81933 4.18985  -14.16896
H                   -0.44663 5.39461  -13.7186
H                   1.41133 6.47051  -14.99011
H                   1.33996 7.11931  -13.30005
H                   2.60948 5.91122  -13.75158
C                   -7.76101  -6.82516  -6.26579
C                   -8.45096  -7.90673  -5.47563
H                   -7.20252  -7.26223  -7.12868
H                   -8.5043 -6.09342  -6.66534
C                   -9.44189  -8.67296  -6.32646
H                   -7.68721  -8.61729  -5.06211
H                   -9.00337  -7.44569  -4.61453
C                   -10.13179  -9.75458  -5.53629
H                   -10.20563  -7.96242  -6.73997
H                   -8.90757  -9.12795  -7.20204
H                   -10.85679  -10.30578  -6.18244
H                   -9.38839  -10.48618  -5.13669
H                   -10.69001  -9.3174 -4.67325
C                   -0.7859 -3.92979 9.17265
C                   -1.64806  -5.11761 9.51319
H                   -1.11899  -3.02564 9.73754
H                   0.28186  -4.13008 9.43213
C                   -1.5856 -5.44688 10.98988
H                   -2.71145  -4.90743 9.22296
H                   -1.29691  -6.01238 8.93414
C                   -2.44782  -6.63468 11.3304
H                   -0.52223  -5.65707 11.2801
H                   -1.91911  -4.55576 11.58471
H                   -2.38661  -6.85919 12.42256
H                   -3.51553  -6.4343 11.07077
H                   -2.11481  -7.53869 10.76523

NAtoms= 112 NQM= 112 NQMF=    0 NMic=    0 NMicF=    0 NTot= 112.
                  Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)  in nuclear magnetons)

………………此处省略n多字

Leave Link  303 at Thu Jun 23 18:55:24 2011, MaxMem= 52428800 cpu:    4.0

回复此楼