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|
&SEWARD &END
NoCD
Title
B3N Boron Nitride anion
Symmetry
X Y
expert
Basis set
B....4s3p2d. / Inline
5. 2
10 4
4570.0
685.9
156.5
44.47
14.48
5.131
1.898
0.3329
0.1043
0.03105
0.000696 -0.0001390 0.0000000 0.0000000
0.005353 -0.0010970 0.0000000 0.0000000
0.027134 -0.0054440 0.0000000 0.0000000
0.101380 -0.0219160 0.0000000 0.0000000
0.272055 -0.0597510 0.0000000 0.0000000
0.448403 -0.1387320 0.0000000 0.0000000
0.290123 -0.1314820 0.0000000 0.0000000
0.014322 0.5395260 0.0000000 0.0000000
-0.003486 0.5807740 1.0000000 0.0000000
0.000000 0.0000000 0.0000000 1.0000000
5 3
6.00100
1.24100
0.33640
0.09538
0.02378
0.035481 0.0000000 0.0000000
0.198072 0.0000000 0.0000000
0.505230 0.0000000 0.0000000
0.479499 1.0000000 0.0000000
0.000000 0.0000000 1.0000000
2 2
0.34300
0.09040
1.000000 0.0000000
0.000000 1.0000000
B1 0.0000000000 0.0000000000 -2.7432287033
B2 0.0000000000 1.6016606909 0.0364995622
End of Basis
Basis set
N....4s3p2d / Inline
7.0 2
10 4
9046.00
1357.00
309.3
87.73
28.56
10.21
3.838
0.7466
0.2248
0.06124
0.000700 -0.000153 0.000000 0.000000
0.005389 -0.001208 0.000000 0.000000
0.027406 -0.005992 0.000000 0.000000
0.103207 -0.024544 0.000000 0.000000
0.278723 -0.067459 0.000000 0.000000
0.448540 -0.158078 0.000000 0.000000
0.278238 -0.121831 0.000000 0.000000
0.015440 0.549003 0.000000 0.000000
-0.002864 0.578815 1.000000 0.000000
0.000000 0.000000 0.000000 1.000000
5 3
13.550
2.917
0.7973
0.2185
0.05611
0.039919 0.000000 0.000000
0.217169 0.000000 0.000000
0.510319 0.000000 0.000000
0.462214 1.000000 0.000000
0.000000 0.000000 1.000000
2 2
0.8170
0.2300
1.000000 0.000000
0.000000 1.000000
N 0.0000000000 0.0000000000 2.0993528708
End of Basis
End of Input
&RASSCF &END
Title
Boron Nitride anion
NACTEL
7 0 0
Inactive
6 0 2 0
Ras2
4 3 3 1
Symmetry
2
Spin
4
ITER
200 200
LevShft
0.15
End of Input
>>COPY $Project.JobIph $Project.JobOld
&RASSCF &END
Jobiph
CIRestart
Title
Boron Nitride anion
NACTEL
7 0 0
Inactive
6 0 2 0
Ras2
4 3 3 1
Symmetry
2
Spin
4
ITER
200 200
LevShft
0.15
End of Input
&CASPT2 &End
MaxIterations
20
PROPerties
End of Input
&Alaska &End
End of Input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-442-g3838183ca
* Linux schrodinger 5.17.6-1-MANJARO #1 SMP PREEMPT Mon May 9 07:52:43 UTC 2022 x86_64 GNU/Linux
* Thu May 19 11:18:10 2022
*
#>> 1
#> POTNUC="57.420318648005"/12
#> SEWARD_MLTPL1X="0.086222127372"/5
#> SEWARD_KINETIC="10.933081630702"/5
#> SEWARD_ATTRACT="-27.934395822389"/5
#>> 2
#> RASSCF_ITER="19"/8
#> E_RASSCF="-128.445709643266"/8
#> MLTPL__0="-1.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.378319948944"/5
#> MLTPL__2[0]="4.850598347769"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.898656266162"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.749254613930"/5
#>> 3
#> RASSCF_ITER="4"/8
#> E_RASSCF="-128.445709643460"/8
#> MLTPL__0="-1.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.378297628268"/5
#> MLTPL__2[0]="4.850526414430"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.898671087009"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.749197501440"/5
#>> 4
#> E_CASPT2="-128.762899832520"/8
#> MLTPL__0="-1.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.381651376622"/5
#> MLTPL__2[0]="4.749200435001"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.805156483816"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.554356918817"/5
#>> 5
#> GRAD[0]="0.0"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="-0.001041605987"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="-0.017769897331"/6
#> GRAD[5]="0.026456063907"/6
#> GRAD[6]="0.0"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="-0.051870521826"/6
#>> 6
>>EOF
|
