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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 -2.7400205565
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
>> COPY StartOrb INPORB
&RASSCF &END
Title
Boron Nitride anion
NACTEL
3 0 0
Inactive
6 1 3 0
Ras2
4 2 2 0
Symmetry
2
Spin
4
LUMORB
End of Input
****
>> FILE StartOrb
#INPORB 1.0
#INFO
* SCF orbitals + arbitrary occupations
0 4
38 17 26 11
38 17 26 11
#ORB
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#OCC
* OCCUPATION NUMBERS
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.200000000000E+010.200000000000E+010.100000000000E+010.100000000000E+01
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
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0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
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0.000000000000E+00
0.200000000000E+010.200000000000E+010.200000000000E+010.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
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0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+00
#ONE
* ONE ELECTRON ENERGIES
-.153984103097E+02-.751925156954E+01-.749294101229E+01-.101563659860E+01
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0.175183617510E+000.195959284682E+000.246964907489E+000.313953358071E+00
0.375941579008E+000.466210945514E+000.484092872804E+000.524703036486E+00
0.584650662474E+000.667427824974E+000.758151217429E+000.822253114608E+00
0.920845974692E+000.101277644448E+010.123411550986E+010.144472949476E+01
0.165003574146E+010.166379504452E+010.179589349840E+010.183392470641E+01
0.233915524641E+010.318748325530E+01
0.179834046656E+000.298242945553E+000.477804586826E+000.531707796170E+00
0.586888212331E+000.847484483084E+000.108308606599E+010.126549089688E+01
0.151011975454E+010.159856959543E+010.284665016114E+01
#INDEX
IIII
II22
22SS
SSSS
SSSS
SSSS
SSSS
SSSS
SSSS
SS
I22S
SSSS
SSSS
SSSS
S
III2
2SSS
SSSS
SSSS
SSSS
SSSS
SS
SSSS
SSSS
SSS
>> EOF
>>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 15:35:18 2020
*
#>> 1
#> POTNUC="57.438623787299"/12
#> SEWARD_MLTPL1X="0.086222127372"/5
#> SEWARD_KINETIC="10.933081630702"/5
#> SEWARD_ATTRACT="-27.938056846791"/5
#>> 2
#> RASSCF_ITER="62"/8
#> E_RASSCF="-128.374342766083"/8
#> MLTPL__0="-1.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.374722716310"/5
#> MLTPL__2[0]="4.980578155299"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.780873943166"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.761452098466"/5
>>EOF
|
