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hbl1877102

金虫 (小有名气)

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注册: 2015-02-26
性别: GG
专业: 金属有机化学

[求助] 求高手帮忙看看高斯的input文件，为啥老是报错已有1人参与

我用DFT/赝势基组计算我的含有Pd的中间体，这个中间体的单晶是有所报道的，我只是去掉了两个非键联的阴离子，然后加入两个电荷，可是始终报错，无法计算，麻烦大神帮我看看我的输入文件，谢谢！

%chk=C:\software\Gauusian\Cal\Pd(OAc)2+bpy.chk
%mem=1000MW
%nproc=16
#P opt freq b3lyp/genecp geom=connectivity

Pd(OAc)2+bpy

2 1
C                -1.63598119 2.61591137 0.01017138
C                0.49344538 3.48987348 -0.56737372
C                -0.06245261 4.77970482 -0.66545931
C                -1.43543662 4.96882174 -0.41307388
C                -2.23660933 3.86965308 -0.06730935
C                -2.41443827 1.28695890 0.38606460
C                -2.15143481 -1.04938651 0.61220228
C                -3.51265802 -1.19488851 0.91591855
C                -4.33506791 -0.05373742 0.96970137
C                -3.77769475 1.21234159 0.70604122
H                1.53614786 3.32868657 -0.74709944
H                0.55656797 5.61109046 -0.92612701
H                -1.86533088 5.94333508 -0.48710932
H                -3.28127716 3.99013059 0.13259933
H                -1.50938698 -1.90376640 0.57421359
H                -3.91923748 -2.16556467 1.11039321
H                -5.37766608 -0.15441440 1.20959963
H                -4.38706813 2.09004219 0.74178244
C                -0.83349019 -0.39159911 3.21914515
C                0.30975852 1.11901026 1.80888937
C                -0.25518587 2.21180963 2.49116307
C                -1.12457274 1.98493851 3.56937817
C                -1.42590103 0.65663683 3.93530985
C                -1.04211247 -1.92905618 3.52973840
C                -0.39440351 -4.11234503 2.89245762
C                -1.24243586 -4.65554558 3.87677125
C                -1.99139871 -3.79422764 4.69855149
C                -1.87885356 -2.40522082 4.53157505
H                0.98217081 1.28311923 0.98868687
H                -0.02250460 3.21508639 2.19195700
H                -1.55151550 2.80964403 4.10701870
H                -2.08491999 0.45879487 4.75006708
H                0.19559296 -4.74902598 2.26857102
H                -1.31921398 -5.71524945 3.99787993
H                -2.64110185 -4.19466218 5.44472829
H                -2.42119823 -1.72784323 5.15870144
N                -1.67002705 0.17372512 0.37478449
N                -0.30858227 2.47630983 -0.24926940
N                -0.34302187 -2.78437478 2.74843525
N                -0.00477664 -0.12448225 2.19949863
Pd                0.17465483 0.59973415 -0.06426187
Pd                0.67886454 -1.77949611 1.41708721
C                0.53377528 -1.76670164 -1.51903694
C                2.65681470 -0.39443198 0.84909387
O                0.73481020 -0.47099045 -1.55619652
O                1.58099601 0.25299243 1.19768758
O                0.32529067 -2.44831363 -0.39249521
O                2.60294297 -1.56709254 1.31946404
C                3.79259356 0.15632526 -0.03843093
H                4.53575576 0.62563067 0.58184843
H                4.23980827 -0.64823192 -0.58588217
H                3.39471660 0.87217644 -0.72040570
C                0.52799019 -2.54156443 -2.85570320
H                -0.13601466 -3.37518455 -2.77789500
H                0.19427034 -1.89392914 -3.64677786
H                1.51650624 -2.88601137 -3.07038255

Pd 0
LanL2DZ
****

C H O N 0
6-31G*
****

Pd 0
LanL2DZ

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