1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
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
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
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
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
|
*-------------------------------------------------------------------------------
* Molecule:CH2
* Basis: Cl NR-AIMP, O ANO-s
* Symmetry: C2v
* Responsible person: B Suo, 090724
* Features tested: SEWARD, SCF, RASSCF,MOTRA,GUGADRT,GUGACI
*-------------------------------------------------------------------------------
&SEWARD &END
FPCO
FPPR
Title
Cl - O
Symmetry
X Y
Basis set
Cl.NR-AIMP...2s4p1d.ECP.7el.
Cl 0.00000000 0.00000000 0.000 Angstrom
End of basis
Basis set
O.ANO-s...4s3p.
O 0.00000000 0.00000000 1.587 Angstrom
End of basis
NoCD
End of input
&SCF &END
Title
Cl - O
Occupied
4 1 2 0
Iter
20
End of input
&RASSCF &END
Title
Cl - O
Symmetry
2
Spin
2
nActEl
1 0 0
Inactive
4 1 2 0
Ras2
0 1 0 0
OutOrbitals
Canonical
LevSh
0.5
Iter
50 20
LumOrb
End of input
&MOTRA &END
Title
Cl-O molecule
Frozen
1 0 0 0
JobIph
End of input
&GUGA &END
Title
ClO molecule
Electrons
13
Spin
2
Inactive
3 1 2 0
Active
0 1 0 0
Ciall
2
End of Input
&MRCI &END
Title
ClO molecule
SDCI
End of input
&MRCI &END
Title
ClO molecule
Acpf
End of input
&GUGADRT &END
Title
ClO molecule
Electrons
13
Spin
2
Symmetry
2
Inactive
3 1 2 0
Active
0 1 0 0
Ciall
End of Input
&GUGACI &END
Title
ClO molecule
Cpro
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> POTNUC="18.672919842762"/12
#> SEWARD_MLTPL1X="0.946533160811"/5
#> SEWARD_KINETIC="3.039423466423"/5
#> SEWARD_ATTRACT="-8.742377983247"/5
#>> 2
#> SCF_ITER="13"/8
#> E_SCF="-89.015814012021"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.536047303048"/5
#> MLTPL__2[0]="-0.075526019309"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.546256214869"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="2.621782234177"/5
#>> 3
#> RASSCF_ITER="13"/8
#> E_RASSCF="-89.502477146107"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.385581713902"/5
#> MLTPL__2[0]="0.639704236595"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.700198835366"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.060494598770"/5
#>> 4
#>> 5
#> GUGA_CHKSUM="314.606921978019"/8
#> GUGA_CHKSUM="-39.919963920998"/8
#>> 6
#> CI_DIAG2="0.000100000000"/8
#> E_MRSDCI="-89.735764818332"/8
#> CI_DENS1="1.988613346658"/5
#>> 7
#> CI_DIAG2="0.000100000000"/8
#> E_MRACPF="-89.763058723387"/8
#> CI_DENS1="1.997790806996"/5
#>> 8
#> CI_DIM="7876"/1
#>> 9
#> ECI="-89.736354468643"/8
#> ECI_DAV="-89.758597079629"/8
>>EOF
|
