File: 014.input

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*-------------------------------------------------------------------------------
* Molecule: NH3
* Basis: ANO-S DZP
* Symmetry: C1
* Features tested: SEW,GUESSORB,RASSCF,LOPROP
* Responsible person: P.-O. Widmark 041227
* Comments: Test of LOPROP
*-------------------------------------------------------------------------------
 &SEWARD  &END
Title
 Ammonia
PkThrs
1.0d-9
Basis set
H.ANO-S...2s1p.
H1      0.940000     0.000000     0.360000   /Angstrom
H2     -0.470000     0.814064     0.360000   /Angstrom
H3     -0.470000    -0.814064     0.360000   /Angstrom
End of basis

Basis set
N.ANO-S...3s2p1d.
N4   0.000000     0.000000     0.000000  /Angstrom
End of basis
NoCD
End of input
*-------------------------------------------------------------------------------
*&GUESSORB &END
*-------------------------------------------------------------------------------
 &SCF &END
Occupied
 5
End of input
*-------------------------------------------------------------------------------
 &RASSCF &END
Title
 Ammonia
Symmetry
 1
Spin
 1
nActEl
 8 0 0
Inactive
 1
Ras2
 7
Tight
 1.0-9 0.0001
End of input
*-------------------------------------------------------------------------------
 &LoProp &End
Expansion
Midpoint
NoField
End of Input
*-------------------------------------------------------------------------------


>>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="12.015160645402"/12
#> SEWARD_MLTPL1X="1.776342558353"/5
#> SEWARD_KINETIC="0.588103730668"/5
#> SEWARD_ATTRACT="-5.212959504325"/5
#>>   2
#> SCF_ITER="10"/8
#> E_SCF="-56.209197671606"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000002103"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="0.627659335960"/5
#> MLTPL__2[0]="1.182985713736"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.000000117932"/5
#> MLTPL__2[3]="1.182986542269"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.365972256006"/5
#>>   3
#> RASSCF_ITER="14"/8
#> E_RASSCF="-56.277631692436"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000002818"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="0.586746987601"/5
#> MLTPL__2[0]="1.157063856863"/5
#> MLTPL__2[1]="0.000000000000"/5
#> MLTPL__2[2]="0.000000100044"/5
#> MLTPL__2[3]="1.157064606057"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.314128462920"/5
#>>   4
#> LOPROP_MP[0]="-0.772234815037"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="-0.772234828739"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="-0.772234828739"/4
#> LOPROP_MP[6]="0.0"/4
#> LOPROP_MP[7]="0.0"/4
#> LOPROP_MP[8]="0.0"/4
#> LOPROP_MP[9]="-7.683295527486"/4
#> LOPROP_MP[0]="-0.103805020623"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="0.051902498719"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="0.051902498719"/4
#> LOPROP_MP[6]="-0.254038916229"/4
#> LOPROP_MP[7]="0.127019449597"/4
#> LOPROP_MP[8]="0.127019449596"/4
#> LOPROP_MP[9]="0.000000013063"/4
#> LOPROP_MP[0]="-0.000000000000"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="-0.089897774394"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="0.089897774394"/4
#> LOPROP_MP[6]="-0.000000000000"/4
#> LOPROP_MP[7]="-0.220004119379"/4
#> LOPROP_MP[8]="0.220004119379"/4
#> LOPROP_MP[9]="0.0"/4
#> LOPROP_MP[0]="-0.047030824348"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="-0.047030820457"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="-0.047030820457"/4
#> LOPROP_MP[6]="-0.101439876631"/4
#> LOPROP_MP[7]="-0.101439871589"/4
#> LOPROP_MP[8]="-0.101439871589"/4
#> LOPROP_MP[9]="0.567312165069"/4
#> LOPROP_MP[0]="-0.508924940778"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="-0.475373777708"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="-0.475373777708"/4
#> LOPROP_MP[6]="0.552102916655"/4
#> LOPROP_MP[7]="0.047888473610"/4
#> LOPROP_MP[8]="0.047888473610"/4
#> LOPROP_MP[9]="-3.743290903758"/4
#> LOPROP_MP[0]="-0.000000000000"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="0.019370773144"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="-0.019370773144"/4
#> LOPROP_MP[6]="-0.000000000000"/4
#> LOPROP_MP[7]="-0.291108305072"/4
#> LOPROP_MP[8]="0.291108305072"/4
#> LOPROP_MP[9]="0.0"/4
#> LOPROP_MP[0]="-0.021536981420"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="0.010768484683"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="0.010768484683"/4
#> LOPROP_MP[6]="0.268551748592"/4
#> LOPROP_MP[7]="-0.134275856638"/4
#> LOPROP_MP[8]="-0.134275856638"/4
#> LOPROP_MP[9]="0.000000059494"/4
#> LOPROP_MP[0]="-0.464190030750"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="-0.497741228514"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="-0.497741228514"/4
#> LOPROP_MP[6]="-0.120182916833"/4
#> LOPROP_MP[7]="0.384031514945"/4
#> LOPROP_MP[8]="0.384031514945"/4
#> LOPROP_MP[9]="-3.743290873603"/4
#> LOPROP_MP[0]="-0.000000000000"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="-0.018651564226"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="0.018651564226"/4
#> LOPROP_MP[6]="-0.000000000000"/4
#> LOPROP_MP[7]="0.232572644765"/4
#> LOPROP_MP[8]="-0.232572644765"/4
#> LOPROP_MP[9]="0.0"/4
#> LOPROP_MP[0]="-0.479676664769"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="-0.479676684999"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="-0.479676684999"/4
#> LOPROP_MP[6]="-0.006193235588"/4
#> LOPROP_MP[7]="-0.006193285513"/4
#> LOPROP_MP[8]="-0.006193285513"/4
#> LOPROP_MP[9]="-5.339112371643"/4
>>EOF