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crystalzjy

铜虫 (小有名气)

应助: 1 (幼儿园)
金币: 97.9
散金: 45
帖子: 53
在线: 55.9小时
虫号: 707672
注册: 2009-02-24
专业: 理论和计算化学

[求助] nbo计算l607.exe报错

输出文件：
******************************Gaussian NBO Version 3.1******************************
         N A T U R A L A T O M I C O R B I T A L A N D
      N A T U R A L B O N D O R B I T A L A N A L Y S I S
******************************Gaussian NBO Version 3.1******************************
   /RESON  / : Allow strongly delocalized NBO set

Analyzing the SCF density

Job title: [No Title]

Storage needed: 1090640 in NPA, 1420071 in NBO ( 524228600 available)
Error in SR CORTBL
Error termination via Lnk1e in /vol-th/home/nkjyzhang/g09/l607.exe at Thu Jun 18 16:29:14 2015.
Job cpu time:  0 days  5 hours 18 minutes 50.8 seconds.
File lengths (MBytes):  RWF= 331 Int=    0 D2E=    0 Chk=    9 Scr=    1

输入文件：
#p pop=nbo ub3lyp/genecp iop(6/76=8)

[No Title]

0 1
O                0.90025100 -3.41481700 -0.22099700
O                0.95062100 -2.18027100 2.17575600
N                -0.49127500 1.03883100 1.18721800
N                2.10439000 0.58955300 0.16425100
C                -1.82341500 1.51577800 1.38925700
C                3.23511000 0.75926000 -0.69280900
C                1.89411300 1.54012900 1.21974900
C                4.29910800 -0.19529100 -0.68576200
C                3.13460200 2.11764300 1.87491600
C                0.64798100 -4.13725000 -1.45615700
C                -2.61346600 1.08082100 2.50282800
C                0.62233600 1.77301200 1.70819300
C                -2.43124200 2.38339800 0.42902300
C                0.85088500 -4.25210100 0.95312300
C                -2.02967500 0.22688000 3.63004300
C                3.31847700 1.85782400 -1.60443800
C                0.38131500 2.73476300 2.86154200
C                -2.76914200 -1.11958400 3.80630200
C                -0.47111400 -0.78514700 -3.48011300
C                5.38633500 -0.03805800 -1.56089300
C                1.54147300 -1.41329900 3.26566100
C                4.32731300 -1.37178000 0.28977200
C                1.52927100 -3.50306100 2.08455600
C                4.43174500 1.97937700 -2.44847500
C                -1.63804400 2.94576800 -0.74768200
C                2.20651300 2.90000300 -1.71029200
C                -3.95818700 1.47488800 2.60189800
C                5.46505700 1.04201100 -2.43735500
C                -3.77652300 2.75875400 0.57714400
C                2.68814500 4.30639700 -1.28281700
C                1.60811600 2.94459600 -3.13595500
C                -2.02560000 0.98607900 4.97979400
C                -1.38406600 4.46193900 -0.56909500
C                -4.54736300 2.30531700 1.64808100
C                -2.31397700 2.66426800 -2.10859300
C                5.46799200 -1.22269000 1.32493700
C                4.43196300 -2.73252400 -0.43644100
H                3.63645400 1.37346000 2.51704700
H                3.87266000 2.42316900 1.12609100
H                2.91986000 2.98530800 2.50200900
H                -0.29872900 -4.68746200 -1.39301900
H                0.58079300 -3.37288200 -2.22990900
H                1.47122100 -4.83360200 -1.65352300
H                -0.19495100 -4.48595800 1.19503900
H                1.38622700 -5.19342000 0.76907200
H                -0.99336900 0.01033200 3.35439100
H                1.05231100 3.59730900 2.82354600
H                -0.64098500 3.12168100 2.82749200
H                0.51385800 2.26882900 3.85065000
H                -2.77976100 -1.70185400 2.87994000
H                -2.28702400 -1.72427600 4.58547000
H                -3.81195400 -0.96354300 4.10798700
H                -0.49695700 0.29127200 -3.70614700
H                0.26016600 -1.24847100 -4.16281600
H                -1.46367000 -1.19858200 -3.71752700
H                6.19189900 -0.76746200 -1.54275700
H                2.63419900 -1.44065200 3.19306000
H                1.19973000 -0.38462300 3.15034700
H                1.21488400 -1.82631400 4.22668000
H                3.37836900 -1.34419400 0.83737200
H                2.60479500 -3.40985900 1.89050900
H                1.38306900 -4.03984600 3.03210100
H                4.48405800 2.81944700 -3.13556100
H                -0.66827700 2.44058300 -0.74569300
H                1.41304500 2.59727100 -1.02356500
H                -4.54898200 1.13743700 3.44932100
H                6.31666900 1.15198200 -3.10214500
H                -4.22402900 3.42357100 -0.15653100
H                3.48477900 4.67161100 -1.94360700
H                1.86058900 5.02531700 -1.32611800
H                3.07656700 4.29789400 -0.25923400
H                1.23508500 1.95934200 -3.43612200
H                0.77413600 3.65628300 -3.17906800
H                2.35349200 3.26240900 -3.87565800
H                -3.04904000 1.18947500 5.31800300
H                -1.53122500 0.38809000 5.75671400
H                -1.50379100 1.94354200 4.90047200
H                -0.85504100 4.66522100 0.36815200
H                -0.77695400 4.85130100 -1.39573900
H                -2.32871800 5.02076200 -0.55295400
H                -5.58594400 2.60708200 1.74726100
H                -3.28427400 3.17016100 -2.19144800
H                -1.68162300 3.02662100 -2.92796100
H                -2.48021400 1.59164000 -2.25589300
H                5.37849900 -0.27835300 1.87242000
H                5.45010300 -2.04746400 2.05098100
H                6.44903500 -1.23256000 0.83480100
H                5.36588700 -2.80873700 -1.00537800
H                4.42128200 -3.56282900 0.28369900
H                3.60171700 -2.87207200 -1.13702800
Sm                0.29723900 -0.81850000 -0.02957000
O                -0.12760200 -1.02411800 -2.12774400
C                -3.38250200 -1.75563900 -0.11279900
H                -3.58203600 -0.98796700 0.63412700
C                -2.54766200 -2.76264700 0.21435200
H                -2.13068300 -2.84128000 1.21416100
C                -4.09418400 -1.56694600 -1.38829700
C                -4.85343700 -0.39279700 -1.56925600
C                -4.06900400 -2.51629000 -2.43173200
C                -5.55700400 -0.16981300 -2.75661900
H                -4.87988200 0.34861900 -0.77619500
C                -4.77162000 -2.29285700 -3.61626500
H                -3.50345800 -3.43471900 -2.31439800
C                -5.51843600 -1.11777600 -3.78429800
H                -6.13159900 0.74275300 -2.87846500
H                -4.74186300 -3.03429200 -4.40860400
H                -6.06445200 -0.94692400 -4.70661700
H                -2.30583800 -3.56772700 -0.47246800

C H 0
6-31G
****
O N 0
6-31G*
****
Sm 0
S 3 1.00
6.4775880 -0.5633230
5.7918130 0.9614960
2.4125840 -1.3494810
S 1 1.00
0.6066010 1.0
S 1 1.00
0.3008320 1.0
S 1 1.00
0.0552020 1.0
S 1 1.00
0.0257310 1.0
P 3 1.00
4.0260920 0.4059920
3.0452630 -0.8224910
0.7205670 1.2155450
P 1 1.00
0.3130210 1.0
P 1 1.00
0.0973100 1.0
P 1 1.00
0.0337980 1.0
D 3 1.00
2.1761920 -0.0762840
0.7786210 0.3855320
0.3239100 0.7156870
D 1 1.00
0.1319240 1.0
D 1 1.00
0.0513220 1.0
****

Sm 0
ECP51MWB,4,51
G-Komponente
1
2 1.000000 0.000000
S-G
2
2 4.473500 125.808087
2 2.236800 -6.169188
P-G
2
2 3.829400 86.294826
2 1.914700 -1.686917
D-G
2
2 2.688200 40.149862
2 1.344100 -0.140083
F-G
1
2 5.562700 -62.736825

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