高斯09,高斯view求助。
刚学高斯的菜鸟(菜鸟都称不上)想优化一个配合物得到分子轨道分布情况,homo和nhomo,但出现了错误2027 下面是跑出来的结果,还有就是我的配合物是阳离子带2+,但是自旋多重度怎么算?还有后续立体轨道分布图怎么看?求求大神帮忙知道下~谢谢了~!!
Entering Link 1 = D:\G09W\l1.exe PID= 1156.
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---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: IA32W-G09RevD.01 24-Apr-2013
03-Dec-2017
******************************************
%chk=C:\Users\Administrator\Desktop\b\Bpy.chk
--------------------------------------------------------
#p opt b3lyp/lanl2dz guess=(mix,local) geom=connectivity
--------------------------------------------------------
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=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/9=10,13=-1/1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Leave Link 1 at Sun Dec 03 17:22:29 2017, MaxMem= 0 cpu: 0.0
(Enter D:\G09W\l101.exe)
---
BPY
---
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Error parsing atomic flags:
QPErr --- A syntax error was detected in the input line.
PDBNAME=C,RESNAME=,RESNUM=1
'
Last state= "Res5"
TCursr= 1156 LCursr= 18
Error termination via Lnk1e in D:\G09W\l101.exe at Sun Dec 03 17:22:29 2017.
Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 返回小木虫查看更多
输入文件为啥不贴出来
%chk=C:\Users\Administrator\Desktop\b\Bpy.chk
#p opt b3lyp/lanl2dz guess=(mix,local) geom=connectivity
BPY
0 1
C(PDBName=C,ResName=,ResNum=1) -3.24900000 3.51200000 -2.44800000
C(PDBName=C,ResName=,ResNum=1) -3.38700000 2.26200000 -1.98900000
C(PDBName=C,ResName=,ResNum=1) -2.53500000 1.86100000 -1.03200000
N(PDBName=N,ResName=,ResNum=1) -1.53600000 2.53300000 -0.62100000
C(PDBName=C,ResName=,ResNum=1) -1.38800000 3.71900000 -1.06800000
C(PDBName=C,ResName=,ResNum=1) -2.26100000 4.26400000 -1.93900000
C(PDBName=C,ResName=,ResNum=1) -0.09500000 5.69400000 -0.61400000
C(PDBName=C,ResName=,ResNum=1) -0.31100000 4.36300000 -0.57900000
N(PDBName=N,ResName=,ResNum=1) 0.59000000 3.59400000 -0.11300000
C(PDBName=C,ResName=,ResNum=1) 1.35000000 4.03800000 0.80500000
C(PDBName=C,ResName=,ResNum=1) 1.59000000 5.35700000 0.91700000
C(PDBName=C,ResName=,ResNum=1) 0.91600000 6.19600000 0.11500000
N(PDBName=N,ResName=,ResNum=1) 0.93400000 1.97600000 -2.40200000
C(PDBName=C,ResName=,ResNum=1) 1.56300000 0.98700000 -3.04700000
C(PDBName=C,ResName=,ResNum=1) 1.05700000 1.51000000 -4.21300000
C(PDBName=C,ResName=,ResNum=1) 0.65300000 2.73200000 -4.63100000
C(PDBName=C,ResName=,ResNum=1) 1.07100000 3.70300000 -3.81000000
C(PDBName=C,ResName=,ResNum=1) 1.43200000 3.13900000 -2.65000000
Ru(PDBName=Ru,ResName=,ResNum=1) 0.23900000 1.74500000 -0.59000000
C(PDBName=C,ResName=,ResNum=1) 0.22800000 0.86100000 3.38900000
C(PDBName=C,ResName=,ResNum=1) 0.01000000 1.54600000 2.25300000
N(PDBName=N,ResName=,ResNum=1) -0.24900000 0.99700000 1.13400000
C(PDBName=C,ResName=,ResNum=1) -0.24400000 -0.27200000 1.09700000
C(PDBName=C,ResName=,ResNum=1) -0.08600000 -1.06000000 2.18000000
C(PDBName=C,ResName=,ResNum=1) 0.16900000 -0.47800000 3.36100000
C(PDBName=C,ResName=,ResNum=1) -0.47600000 -0.80600000 -0.11300000
C(PDBName=C,ResName=,ResNum=1) -0.23900000 -2.38100000 2.01200000
C(PDBName=C,ResName=,ResNum=1) -0.55500000 -2.89000000 0.81600000
C(PDBName=C,ResName=,ResNum=1) -0.69100000 -2.12700000 -0.27400000
N(PDBName=N,ResName=,ResNum=1) -0.38900000 -0.02100000 -1.10600000
C(PDBName=C,ResName=,ResNum=1) -1.04300000 -0.34100000 -2.15100000
C(PDBName=C,ResName=,ResNum=1) -1.34600000 -1.62800000 -2.41100000
C(PDBName=C,ResName=,ResNum=1) -1.07100000 -2.56300000 -1.48500000
N(PDBName=N,ResName=,ResNum=1) -0.18400000 -3.33200000 2.84400000
N(PDBName=N,ResName=,ResNum=1) -0.68000000 -4.13200000 1.01400000
C(PDBName=C,ResName=,ResNum=1) -0.32200000 -5.96700000 4.06900000
C(PDBName=C,ResName=,ResNum=1) -0.43800000 -7.23300000 4.51200000
C(PDBName=C,ResName=,ResNum=1) -0.77000000 -8.22900000 3.67900000
C(PDBName=C,ResName=,ResNum=1) -0.98500000 -7.94700000 2.38800000
C(PDBName=C,ResName=,ResNum=1) -0.86800000 -6.68300000 1.95400000
C(PDBName=C,ResName=,ResNum=1) -0.54000000 -5.65500000 2.76800000
Cl(PDBName=Cl,ResName=,ResNum=1) -0.92000000 -9.85000000 4.25700000
Cl(PDBName=Cl,ResName=,ResNum=1) 0.11000000 -4.81700000 5.29500000
C(PDBName=C,ResName=,ResNum=1) -0.46300000 -4.41300000 2.23700000
C(PDBName=C,ResName=,ResNum=1) 3.10900000 -0.44800000 0.37200000
C(PDBName=C,ResName=,ResNum=1) 3.00300000 -1.18400000 -0.74000000
C(PDBName=C,ResName=,ResNum=1) 2.47300000 -0.60100000 -1.82600000
C(PDBName=C,ResName=,ResNum=1) 2.01900000 0.67900000 -1.80400000
N(PDBName=N,ResName=,ResNum=1) 2.12600000 1.33700000 -0.71600000
C(PDBName=C,ResName=,ResNum=1) 2.66500000 0.81700000 0.31300000
H(PDBName=H,ResName=,ResNum=1) -3.95500000 3.92300000 -3.18800000
H(PDBName=H,ResName=,ResNum=1) -4.24400000 1.64100000 -2.29600000
H(PDBName=H,ResName=,ResNum=1) -2.83700000 0.95000000 -0.47600000
H(PDBName=H,ResName=,ResNum=1) -2.15700000 5.29100000 -2.32000000
H(PDBName=H,ResName=,ResNum=1) -0.78300000 6.40500000 -1.09600000
H(PDBName=H,ResName=,ResNum=1) 1.93200000 3.37900000 1.46900000
H(PDBName=H,ResName=,ResNum=1) 2.31600000 5.74300000 1.65100000
H(PDBName=H,ResName=,ResNum=1) 1.08000000 7.28400000 0.18100000
H(PDBName=H,ResName=,ResNum=1) 1.12500000 0.77200000 -5.03700000
H(PDBName=H,ResName=,ResNum=1) 0.40900000 2.93200000 -5.68700000
H(PDBName=H,ResName=,ResNum=1) 1.30800000 4.72000000 -4.15100000
H(PDBName=H,ResName=,ResNum=1) 2.20500000 3.66200000 -2.05700000
H(PDBName=H,ResName=,ResNum=1) 0.41400000 1.38900000 4.34000000
H(PDBName=H,ResName=,ResNum=1) -0.02200000 2.64400000 2.36800000
H(PDBName=H,ResName=,ResNum=1) 0.30400000 -1.06400000 4.28400000
H(PDBName=H,ResName=,ResNum=1) -1.29800000 0.39800000 -2.93200000
H(PDBName=H,ResName=,ResNum=1) -1.82500000 -1.91200000 -3.36300000
H(PDBName=H,ResName=,ResNum=1) -1.29800000 -3.62400000 -1.67300000
H(PDBName=H,ResName=,ResNum=1) -0.93600000 -4.80400000 0.25700000
H(PDBName=H,ResName=,ResNum=1) -0.26300000 -7.47200000 5.57600000
H(PDBName=H,ResName=,ResNum=1) -1.26000000 -8.74600000 1.67900000
H(PDBName=H,ResName=,ResNum=1) -1.06600000 -6.54200000 0.88000000
H(PDBName=H,ResName=,ResNum=1) 3.57800000 -0.85300000 1.28300000
H(PDBName=H,ResName=,ResNum=1) 3.36500000 -2.22400000 -0.76700000
H(PDBName=H,ResName=,ResNum=1) 2.41300000 -1.21700000 -2.74200000
H(PDBName=H,ResName=,ResNum=1) 2.85600000 1.44200000 1.20500000
C -9.56051239 0.38535706 0.55877662
C -9.69851239 -0.86464294 1.01777662
C -8.84651239 -1.26564294 1.97477662
N -7.84751239 -0.59364294 2.38577662
C -7.69951239 0.59235706 1.93877662
C -8.57251239 1.13735706 1.06777662
C -6.40651239 2.56735706 2.39277662
C -6.62251239 1.23635706 2.42777662
N -5.72151239 0.46735706 2.89377662
C -4.96151239 0.91135706 3.81177662
C -4.72151239 2.23035706 3.92377662
C -5.39551239 3.06935706 3.12177662
N -5.37751239 -1.15064294 0.60477662
C -4.74851239 -2.13964294 -0.04022338
C -5.25451239 -1.61664294 -1.20622338
C -5.65851239 -0.39464294 -1.62422338
C -5.24051239 0.57635706 -0.80322338
C -4.87951239 0.01235706 0.35677662
Ru -6.07251239 -1.38164294 2.41677662
C -6.08351239 -2.26564294 6.39577662
C -6.30151239 -1.58064294 5.25977662
N -6.56051239 -2.12964294 4.14077662
C -6.55551239 -3.39864294 4.10377662
C -6.39751239 -4.18664294 5.18677662
C -6.14251239 -3.60464294 6.36777662
C -6.78751239 -3.93264294 2.89377662
C -6.55051239 -5.50764294 5.01877662
C -6.86651239 -6.01664294 3.82277662
C -7.00251239 -5.25364294 2.73277662
N -6.70051239 -3.14764294 1.90077662
C -7.35451239 -3.46764294 0.85577662
C -7.65751239 -4.75464294 0.59577662
C -7.38251239 -5.68964294 1.52177662
N -6.49551239 -6.45864294 5.85077662
N -6.99151239 -7.25864294 4.02077662
C -6.63351239 -9.09364294 7.07577662
C -6.74951239 -10.35964294 7.51877662
C -7.08151239 -11.35564294 6.68577662
C -7.29651239 -11.07364294 5.39477662
C -7.17951239 -9.80964294 4.96077662
C -6.85151239 -8.78164294 5.77477662
Cl -7.23151239 -12.97664294 7.26377662
Cl -6.20151239 -7.94364294 8.30177662
C -6.77451239 -7.53964294 5.24377662
C -3.20251239 -3.57464294 3.37877662
C -3.30851239 -4.31064294 2.26677662
C -3.83851239 -3.72764294 1.18077662
C -4.29251239 -2.44764294 1.20277662
N -4.18551239 -1.78964294 2.29077662
C -3.64651239 -2.30964294 3.31977662
H -10.26651239 0.79635706 -0.18122338
H -10.55551239 -1.48564294 0.71077662
H -9.14851239 -2.17664294 2.53077662
H -8.46851239 2.16435706 0.68677662
H -7.09451239 3.27835706 1.91077662
H -4.37951239 0.25235706 4.47577662
H -3.99551239 2.61635706 4.65777662
H -5.23151239 4.15735706 3.18777662
H -5.18651239 -2.35464294 -2.03022338
H -5.90251239 -0.19464294 -2.68022338
H -5.00351239 1.59335706 -1.14422338
H -4.10651239 0.53535706 0.94977662
H -5.89751239 -1.73764294 7.34677662
H -6.33351239 -0.48264294 5.37477662
H -6.00751239 -4.19064294 7.29077662
H -7.60951239 -2.72864294 0.07477662
H -8.13651239 -5.03864294 -0.35622338
H -7.60951239 -6.75064294 1.33377662
H -7.24751239 -7.93064294 3.26377662
H -6.57451239 -10.59864294 8.58277662
H -7.57151239 -11.87264294 4.68577662
H -7.37751239 -9.66864294 3.88677662
H -2.73351239 -3.97964294 4.28977662
H -2.94651239 -5.35064294 2.23977662
H -3.89851239 -4.34364294 0.26477662
H -3.45551239 -1.68464294 4.21177662
1 2 2.0 6 2.0 51 1.0
2 3 2.0 52 1.0
3 4 2.0 53 1.0
4 5 2.0 19 1.0
5 6 2.0 8 2.0
6 54 1.0
7 8 2.0 12 2.0 55 1.0
8 9 2.0
9 10 2.0 19 1.0
10 11 2.0 56 1.0
11 12 2.0 57 1.0
12 58 1.0
13 14 1.5 18 2.0 19 1.0
14 48 2.0 15 2.0
15 16 2.0 59 1.0
16 17 2.0 60 1.0
17 18 2.0 61 1.0
18 62 1.0
19 22 1.0 30 1.0 49 1.0
20 21 2.0 25 2.0 63 1.0
21 22 2.0 64 1.0
22 23 2.0
23 24 2.0 26 2.0
24 25 2.0 27 2.0
25 65 1.0
26 29 2.0 30 2.0
27 28 2.0 34 2.0
28 29 2.0 35 2.0
29 33 2.0
30 31 2.0
31 32 2.0 66 1.0
32 33 2.0 67 1.0
33 68 1.0
34 44 2.0
35 44 2.0 69 1.0
36 43 1.0 37 2.0 41 2.0
37 38 2.0 70 1.0
38 42 1.0 39 2.0
39 40 2.0 71 1.0
40 41 2.0 72 1.0
41 44 2.0
42
43
44
45 46 2.0 50 2.0 73 1.0
46 47 2.0 74 1.0
47 48 2.0 75 1.0
48 49 2.0
49 50 2.0
50 76 1.0
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77 78 2.0 82 2.0 127 1.0
78 79 2.0 128 1.0
79 80 2.0 129 1.0
80 81 2.0 95 1.0
81 82 2.0 84 2.0
82 130 1.0
83 84 2.0 88 2.0 131 1.0
84 85 2.0
85 86 2.0 95 1.0
86 87 2.0 132 1.0
87 88 2.0 133 1.0
88 134 1.0
89 90 1.5 94 2.0 95 1.0
90 124 2.0 91 2.0
91 92 2.0 135 1.0
92 93 2.0 136 1.0
93 94 2.0 137 1.0
94 138 1.0
95 98 1.0 106 1.0 125 1.0
96 97 2.0 101 2.0 139 1.0
97 98 2.0 140 1.0
98 99 2.0
99 100 2.0 102 2.0
100 101 2.0 103 2.0
101 141 1.0
102 105 2.0 106 2.0
103 104 2.0 110 2.0
104 105 2.0 111 2.0
105 109 2.0
106 107 2.0
107 108 2.0 142 1.0
108 109 2.0 143 1.0
109 144 1.0
110 120 2.0
111 120 2.0 145 1.0
112 119 1.0 113 2.0 117 2.0
113 114 2.0 146 1.0
114 118 1.0 115 2.0
115 116 2.0 147 1.0
116 117 2.0 148 1.0
117 120 2.0
118
119
120
121 122 2.0 126 2.0 149 1.0
122 123 2.0 150 1.0
123 124 2.0 151 1.0
124 125 2.0
125 126 2.0
126 152 1.0
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
,
我可能是输入文件搞错了,我再试一下,谢谢您啦、请问我的这个配合物化合价为2+,自旋多重度怎么算。?谢谢
求求大神来帮帮我
您用的什么阳离子,2s+1算自旋多重度
谢谢您,用的是一个钌配合物的2价离子。[Ru(bpy)2CCPIP]2+
单重态配合物,自旋多重态是不是就为1?