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
|
*-------------------------------------------------------------------------------
* Molecule: C6H6
* Basis: STO-3G
* Symmetry: D2h
* Features tested: SEW,SCF(SD),ALASKA,SLAPAF
* Responsible person: P.-O. Widmark 041227
* Comments: SCF Geometry optimization
*-------------------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Direct
Title
Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136
Symmetry
x y z
Basis set
C.STO-3G....
C1 -2.2605736462 -1.3103305507 0.0000000000
C2 0.0000000000 2.6246282999 0.0000000000
End of basis
Basis set
H.STO-3G....
H1 -4.0412986136 -2.3332873280 0.0000000000
H2 0.0000000000 4.6664641520 0.0000000000
End of basis
NoCD
End of input
*-------------------------------------------------------------------------------
&SCF &END
Title
Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136
Core
ITERATIONS
20
Occupied
6 4 5 3 1 1 1 0
End of input
*-------------------------------------------------------------------------------
&ALASKA &END
Show
End of Input
*-------------------------------------------------------------------------------
&SLAPAF &END
Iterations
10
End of Input
*&Last_Energy
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.02-1119-gde6a49c4e
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Thu May 13 18:05:54 2021
*
#>> 1
#> POTNUC="204.731785378839"/6
#> SEWARD_MLTPL1X="-2.260576077147"/5
#> SEWARD_KINETIC="15.891081369164"/5
#> SEWARD_ATTRACT="-43.465375209424"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-227.891226726453"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.402122751401"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.450426715882"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.852549467282"/5
#>> 3
#> GRAD[0]="0.007400872276"/6
#> GRAD[1]="0.001028266420"/6
#> GRAD[2]="0.000124302314"/6
#> GRAD[3]="-0.003172979445"/6
#> GRAD[4]="-0.001971755555"/6
#> GRAD[5]="-0.001819569580"/6
#>> 4
#>> 6
#> POTNUC="204.571200301741"/6
#> SEWARD_MLTPL1X="-2.267953976700"/5
#> SEWARD_KINETIC="15.891081334624"/5
#> SEWARD_ATTRACT="-43.455143616175"/5
#>> 7
#> SCF_ITER="10"/8
#> E_SCF="-227.891357586757"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.427476078921"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.427252199700"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.854728278621"/5
#>> 8
#> GRAD[0]="0.000768436928"/6
#> GRAD[1]="-0.000039908750"/6
#> GRAD[2]="0.000131224546"/6
#> GRAD[3]="-0.000197536003"/6
#> GRAD[4]="0.000044478260"/6
#> GRAD[5]="-0.000306267806"/6
#>> 9
#>> 11
#> POTNUC="204.536832178772"/6
#> SEWARD_MLTPL1X="-2.269284257064"/5
#> SEWARD_KINETIC="15.891081359868"/5
#> SEWARD_ATTRACT="-43.453036522462"/5
#>> 12
#> SCF_ITER="10"/8
#> E_SCF="-227.891360201343"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.428445113587"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.427588481835"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.856033595422"/5
#>> 13
#> GRAD[0]="0.000018698527"/6
#> GRAD[1]="-0.000025128784"/6
#> GRAD[2]="0.000050163249"/6
#> GRAD[3]="0.000024011071"/6
#> GRAD[4]="0.000074332229"/6
#> GRAD[5]="0.000002366150"/6
#>> 14
#> GEO_ITER="3"/8
#> POTNUC="204.531925861878"/6
#> SEWARD_MLTPL1X="-2.269547246484"/5
#> SEWARD_KINETIC="15.891081368273"/5
#> SEWARD_ATTRACT="-43.452662154760"/5
#> SCF_ITER="10"/8
#> E_SCF="-227.891360355991"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.428203856979"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.428104906177"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.856308763157"/5
#>> 15
>>EOF
|
