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
|
*-------------------------------------------------------------------------------
* Molecule: H2O
* Basis: STO-3G
* Symmetry: C1
* Features tested: Multiple numerical gradients
* Responsible person: I. Fdez. Galván
* Comments: Just one iteration, because num. gradients can still be problematic
* near crossings
*-------------------------------------------------------------------------------
&GATEWAY
Coord = 3
O -0.33840 0.00380 0.23923
H -0.33510 -0.00190 -0.83277
H 0.67350 -0.00190 0.59353
Basis = STO-3G
Group = NoSym
Constraints
a = Ediff 1 2
Values
a = 0.0
End of constraints
NoCD
&SEWARD
&SCF
&RASSCF
Charge = 0
NActEl = 8 0 0
Ras2 = 6
CIRoot = 4 4 1
&CASPT2
MultiState = 4 1 2 3 4
&SLAPAF
>>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="8.200471759386"/12
#>> 2
#> POTNUC="8.200471759386"/12
#> SEWARD_MLTPL1X="-0.639483321007"/5
#> SEWARD_KINETIC="29.003204064678"/5
#> SEWARD_ATTRACT="-61.605652372324"/5
#>> 3
#> SCF_ITER="9"/8
#> E_SCF="-74.947863814951"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.497156154951"/5
#> MLTPL__1[1]="-0.005583246855"/5
#> MLTPL__1[2]="-0.351565670790"/5
#> MLTPL__2[0]="0.330652929715"/5
#> MLTPL__2[1]="-0.007425867665"/5
#> MLTPL__2[2]="0.598738203368"/5
#> MLTPL__2[3]="-1.084543871277"/5
#> MLTPL__2[4]="0.005250809246"/5
#> MLTPL__2[5]="0.753890941562"/5
#>> 4
#> RASSCF_ITER="4"/8
#> E_RASSCF[0]="-75.013246107236"/8
#> E_RASSCF[1]="-74.676388392719"/8
#> E_RASSCF[2]="-74.586117642899"/8
#> E_RASSCF[3]="-74.520783346763"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.445938512425"/5
#> MLTPL__1[1]="-0.005008196263"/5
#> MLTPL__1[2]="-0.315373840027"/5
#> MLTPL__2[0]="0.305592339407"/5
#> MLTPL__2[1]="-0.006863496987"/5
#> MLTPL__2[2]="0.519961358615"/5
#> MLTPL__2[3]="-0.978787360232"/5
#> MLTPL__2[4]="0.004853446623"/5
#> MLTPL__2[5]="0.673195020825"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.027019242552"/5
#> MLTPL__1[1]="0.000297472442"/5
#> MLTPL__1[2]="0.017980289796"/5
#> MLTPL__2[0]="-0.321235142418"/5
#> MLTPL__2[1]="0.007186197852"/5
#> MLTPL__2[2]="0.047132007436"/5
#> MLTPL__2[3]="0.605227874555"/5
#> MLTPL__2[4]="-0.005060924423"/5
#> MLTPL__2[5]="-0.283992732137"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.148548377787"/5
#> MLTPL__1[1]="-0.001662217852"/5
#> MLTPL__1[2]="-0.103906513592"/5
#> MLTPL__2[0]="-0.269893320823"/5
#> MLTPL__2[1]="0.006093942641"/5
#> MLTPL__2[2]="-0.114094525588"/5
#> MLTPL__2[3]="0.624697769537"/5
#> MLTPL__2[4]="-0.004331781163"/5
#> MLTPL__2[5]="-0.354804448715"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.073147980420"/5
#> MLTPL__1[1]="0.000815072884"/5
#> MLTPL__1[2]="0.050516841279"/5
#> MLTPL__2[0]="0.326680761910"/5
#> MLTPL__2[1]="-0.007375568814"/5
#> MLTPL__2[2]="-0.166486492029"/5
#> MLTPL__2[3]="-0.540673630678"/5
#> MLTPL__2[4]="0.005242152824"/5
#> MLTPL__2[5]="0.213992868768"/5
#>> 5
#> E_CASPT2="-75.013246107236"/8
#> E_CASPT2="-74.676388392719"/8
#> E_CASPT2="-74.586117642899"/8
#> E_CASPT2="-74.520783346763"/8
#> E_MSPT2[0]="-75.013246107236"/8
#> E_MSPT2[1]="-74.676388392719"/8
#> E_MSPT2[2]="-74.586117642899"/8
#> E_MSPT2[3]="-74.520783346763"/8
#>> 6
#> GRAD[0]="0.003372880527"/6
#> GRAD[1]="-0.000038371482"/6
#> GRAD[2]="-0.002478226672"/6
#> GRAD[3]="-0.029168153664"/6
#> GRAD[4]="0.000019435538"/6
#> GRAD[5]="-0.037576649246"/6
#> GRAD[6]="0.025795273136"/6
#> GRAD[7]="0.000018935944"/6
#> GRAD[8]="0.040054875919"/6
#> GRAD[0]="0.132520773367"/6
#> GRAD[1]="-0.001486079920"/6
#> GRAD[2]="-0.093301266612"/6
#> GRAD[3]="0.035473580556"/6
#> GRAD[4]="0.000742014538"/6
#> GRAD[5]="0.190322853099"/6
#> GRAD[6]="-0.167994353923"/6
#> GRAD[7]="0.000744065382"/6
#> GRAD[8]="-0.097021586487"/6
#> GRAD[0]="0.295857074080"/6
#> GRAD[1]="-0.003326181565"/6
#> GRAD[2]="-0.209895882023"/6
#> GRAD[3]="-0.070620096522"/6
#> GRAD[4]="0.001665058302"/6
#> GRAD[5]="0.214644418696"/6
#> GRAD[6]="-0.225236977558"/6
#> GRAD[7]="0.001661123263"/6
#> GRAD[8]="-0.004748536672"/6
#> GRAD[0]="0.009717798235"/6
#> GRAD[1]="-0.000107283634"/6
#> GRAD[2]="-0.006522374584"/6
#> GRAD[3]="0.090467520039"/6
#> GRAD[4]="0.000052715506"/6
#> GRAD[5]="0.137890968260"/6
#> GRAD[6]="-0.100185318274"/6
#> GRAD[7]="0.000054568128"/6
#> GRAD[8]="-0.131368593677"/6
#>> 7
#>> 8
#>> 9
#>> 10
#>> 11
>>EOF
|
