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
|
*-------------------------------------------------------------------------------
* Molecule: Benzene (C6H6)
* Basis: cc-pVTZ
* Symmetry: d2h
* Features tested: SEWARD(CONVENTIONAL),SCF,MBPT2(FC),ALASKA(ANALYTICAL)
* Responsible person: Victor P. Vysotskiy
* Comments: SP calculation of analytical gradients at the MBPT2(FC)/cc-pVTZ
* level of theory. The MBPT2(FC) optimized geometry is used. Thus,
* computed gradients must be negligible small (virtually zero) and
* 'slapaf' must report that the geometry is already converged.
*-------------------------------------------------------------------------------
&SEWARD &END
Title
Benzene, cc-pVTZ basis set
NoPack
Symmetry
X Y Z
Basis set
H.cc-pVTZ
H1 -2.14349516 1.23754751 0.00000000 Angstrom
H2 0.00000000 -2.47509502 0.00000000 Angstrom
End of basis
Basis set
C.cc-pVTZ
C1 -1.20693059 0.69682170 0.00000000 Angstrom
C2 0.00000000 -1.39364340 0.00000000 Angstrom
End of basis
NoCD
End of input
*-------------------------------------------------------------------------------
&SCF &END
Title
Benzene, cc-pVTZ basis set
THREsholds
1.0d-10 1.0d-6 0.5d-7 0.2d-5
End of input
*-------------------------------------------------------------------------------
&MBPT2 &END
Grdt
End of input
*-------------------------------------------------------------------------------
&ALASKA
Show
*-------------------------------------------------------------------------------
&SLAPAF
Iterations
1
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* 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
* Fri Nov 27 16:36:22 2020
*
#>> 1
#> POTNUC="203.712203281313"/12
#> SEWARD_MLTPL1X="-4.534295828535"/5
#> SEWARD_KINETIC="0.489851609331"/5
#> SEWARD_ATTRACT="-11.590066265823"/5
#>> 2
#> SCF_ITER="12"/8
#> E_SCF="-230.779500827706"/8
#> MLTPL__0="-0.000000000001"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="3.286362552602"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.286362548532"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.572725101134"/5
#>> 3
#> MLTPL__0="-0.000000000001"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="2.915590733756"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="2.915590736720"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-5.831181470476"/5
#> E_MP2="-231.729480266178"/8
#> HF_REF_WEIGHT="0.752093241187"/8
#>> 4
#> GRAD[0]="0.000000450497"/6
#> GRAD[1]="-0.000000174671"/6
#> GRAD[2]="0.000000424387"/6
#> GRAD[3]="-0.000000292611"/6
#> GRAD[4]="0.000000402032"/6
#> GRAD[5]="-0.000000390523"/6
#>> 5
#> GEO_ITER="1"/8
#> POTNUC="203.712190095787"/6
#> SEWARD_MLTPL1X="-4.534297511744"/5
#> SEWARD_KINETIC="0.489851616255"/5
#> SEWARD_ATTRACT="-11.590064132693"/5
#> SCF_ITER="2"/8
#> E_SCF="-230.779500795884"/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]="3.286368835533"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.286357936523"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.572726772056"/5
#> 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]="2.915597131449"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="2.915586303343"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-5.831183434792"/5
#> E_MP2="-231.729480265629"/8
#> HF_REF_WEIGHT="0.752093210270"/8
#>> 6
>>EOF
|
