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|
>>EXPORT MOLCAS_NOCHECK=MLTPL,RASSCF_ITER,E_RASSCF,E_RASSI,ESO_LOW
&SEWARD &END
AMFI
DOUG
Basis Set
V.ANO-RCC...6s5p3d2f1g.
V 0.0 0.0 0.0 Angstrom
End of Basis Set
XFIELD
12 Angstrom
2.0 2.0 0.1 3.00000 .0 .0 .0 Angstrom
2.0 -2.0 0.1 3.00000 .0 .0 .0 Angstrom
-2.0 2.0 -0.1 3.00000 .0 .0 .0 Angstrom
-2.0 -2.0 -0.1 3.00000 .0 .0 .0 Angstrom
0.1 2.0 2.0 3.00000 .0 .0 .0 Angstrom
0.1 2.0 -2.0 3.00000 .0 .0 .0 Angstrom
-0.1 -2.0 2.0 3.00000 .0 .0 .0 Angstrom
-0.1 -2.0 -2.0 3.00000 .0 .0 .0 Angstrom
2.0 0.1 2.0 3.00000 .0 .0 .0 Angstrom
2.0 0.1 -2.0 3.00000 .0 .0 .0 Angstrom
-2.0 -0.1 2.0 3.00000 .0 .0 .0 Angstrom
-2.0 -0.1 -2.0 3.00000 .0 .0 .0 Angstrom
NoCD
End of Input
>>COPY StartOrb INPORB
&RASSCF
LUMORB
Symmetry
1
Spin
3
nActEl
2 0 0
Inactive
9
Ras2
5
CIROOT
10 10 1
Levshft
1.00
ORBL
ALL
ORBA
FULL
End of Input
>>COPY $Project.JobIph JOB001
>>COPY $Project.RasOrb INPORB
>>RM $Project.RasOrb
>>RM $Project.JobIph
&RASSCF
LUMORB
Symmetry
1
Spin
1
nActEl
2 0 0
Inactive
9
Ras2
5
CIROOT
15 15 1
Levshft
1.00
ORBL
ALL
ORBA
FULL
End of Input
>>COPY $Project.JobIph JOB002
&RASSI &END
MEES
PROP
3
'ANGMOM' 1
'ANGMOM' 2
'ANGMOM' 3
NR OF JOBIPHS
2 10 15
1 2 3 4 5 6 7 8 9 10
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
SpinOrbit
EJOB
End Of Input
&SINGLE_ANISO
MVEC
1
0.0 0.0 1.0
HINT
0.0 5.0 16
ZJPR
-0.05
TINT
0.0 100.0 201
POLY
MLTP
1
3
ENCU
50 25
End of Input
>> FILE StartOrb
#INPORB 1.1
#INFO
* RASSCF average (pseudo-natural) orbitals
0 1 0
59
59
*BC:HOST testpc PID 7893 DATE Tue Nov 5 14:15:32 2013
#EXTRAS
* ACTIVE TWO-EL ENERGY
0.941503301554E+00
#ORB
* ORBITAL 1 1
-.999999999016E+00-.367423344869E-040.190772023751E-04-.493669639524E-05
0.461192360428E-05-.145033977186E-040.263386926070E-19-.222380960858E-19
-.217278602044E-19-.111721868125E-180.187356584134E-210.111719516817E-19
-.106367970650E-19-.205089771519E-20-.157967555313E-18-.380391827918E-19
-.976131067834E-220.535531629494E-20-.202568735280E-190.517813150692E-20
0.133172899842E-20-.193177227807E-070.365441677730E-07-.389527997286E-07
-.136771406635E-090.246805413493E-09-.230516987458E-090.715609664664E-10
-.130455109280E-090.139017833367E-09-.966043531963E-080.182748577826E-07
-.194789014172E-07-.198489808781E-100.361820378282E-10-.375384406810E-10
0.876829959181E-200.662733710995E-20-.699270151572E-20-.658409500807E-20
-.577684653787E-19-.518187744026E-190.128893553745E-190.114181108364E-19
-.614566864913E-20-.898022595631E-20-.471922193693E-20-.490308477224E-20
-.443872936570E-19-.388938071537E-190.188706348370E-120.510743937443E-10
0.249143418887E-08-.206760861399E-10-.781458959064E-08-.104688289251E-08
0.901798770473E-11-.936938023952E-09-.665221084054E-08
* ORBITAL 1 2
-.367255106729E-040.999999981789E+00-.132323465026E-03-.946067393406E-04
0.351204440298E-04-.846451131706E-04-.143799789675E-13-.171461619143E-15
0.523178263268E-17-.190522149429E-170.122728882611E-18-.124783604055E-13
-.281180431905E-150.798725519821E-17-.379115207285E-170.440356132314E-18
-.540955935014E-14-.141581279734E-150.434985641197E-17-.390226814020E-17
-.590576771601E-180.820408801055E-05-.731406845572E-050.694064228097E-05
0.209531065843E-07-.429266284515E-070.482798631945E-07-.183792847185E-07
0.310378554004E-07-.342365687977E-070.410245180135E-05-.365798408041E-05
0.347112671046E-050.468458099840E-08-.806247345002E-080.896472773386E-08
-.113909440469E-18-.152438573166E-18-.138909288991E-180.641604239807E-19
0.117983525188E-170.127754531305E-170.726509846896E-190.109219740346E-19
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0.264622014899E-13-.153572494862E-03-.417816271792E-040.219502138328E-03
0.187708307875E-030.323494023694E-030.246549841923E-03-.205053396696E-03
0.367922465094E-040.323520665424E-03-.117513574443E-03-.300071621648E-03
-.333938058733E-030.173630128992E-030.313882905754E-030.168643617654E-03
0.742378468330E-14-.174821190212E-13-.389641781705E-130.452712549696E-13
0.528284211257E-13-.195818971423E-13-.103071367636E-130.125336291798E-13
0.413385850867E-13-.555509102333E-130.168564483650E-13-.346747746178E-13
0.844213276360E-13-.892131678914E-13-.316425884870E-010.508859149181E-01
0.230160536919E+00-.692343660827E+000.215189502895E+000.615033356902E+00
-.114560974288E+000.159676434275E+00-.300249003163E-01
* ORBITAL 1 59
-.486384995369E-080.393517821481E-060.132537188331E-030.142973327456E-02
-.156150715894E-05-.475907411708E-030.408476253877E-16-.994628349936E-15
-.174755677128E-130.169781529166E-13-.136840621113E-130.263630357108E-17
0.977764707666E-150.138797564817E-13-.298593014942E-130.466269784540E-13
-.247813087052E-18-.209696698841E-15-.347739306709E-140.475770050690E-14
-.167302863184E-160.456606911677E-030.737584081773E-030.406335522349E-03
-.268962357258E-03-.310309282931E-03-.712562150722E-040.457630138942E-04
0.303195902439E-030.342835148045E-030.372787967600E-030.446691997465E-03
0.996059813546E-04-.109018395774E-03-.174746333917E-03-.787976481900E-04
0.286021336590E-14-.959566090016E-140.730236043721E-14-.621330128804E-14
0.968409441641E-14-.137017535436E-130.543263079144E-13-.465297439426E-13
-.212171848665E-130.279719812372E-13-.985165713513E-140.172816498420E-13
-.297805220492E-13-.718324973256E-140.715004601952E-01-.142954101776E+00
0.404160050121E+000.107078957652E+000.761648971473E+00-.220675676395E+00
0.577043251156E-01-.120037330199E+000.391268337420E+00
#OCC
* OCCUPATION NUMBERS
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.200000000000E+010.400000000000E+000.400000000000E+000.400000000000E+00
0.400000000000E+000.400000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+00
#ONE
* ONE ELECTRON ENERGIES
-.210890940734E+03-.322112427849E+02-.281160325968E+02-.281158293916E+02
-.281156328705E+02-.112151847384E+02-.100019757869E+02-.999940401452E+01
-.999683920535E+010.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+00-.753260411564E+01-.739341760698E+01
-.736530534925E+01-.733816020459E+01-.703585090458E+01-.699009635332E+01
-.694519540295E+01-.685942438155E+01-.685890778110E+01-.653632519988E+01
-.652339625849E+01-.651115876629E+01-.648806090641E+01-.645297551114E+01
-.644848752762E+01-.644199285435E+01-.621829573007E+01-.617381644756E+01
-.614425461172E+01-.611386618922E+01-.572679858733E+01-.570471019075E+01
-.568191600689E+01-.563318672550E+01-.563288677465E+01-.461913417695E+01
-.448561227168E+01-.447220692901E+01-.445866002538E+01-.296563872734E+01
-.296131385313E+01-.295718423838E+01-.294423420371E+01-.293208058864E+01
-.293098599362E+01-.292881442799E+01-.124898944639E+01-.124854712141E+01
-.124541073834E+01-.124465105976E+01-.124329006062E+01-.124146142406E+01
-.124043152443E+01-.123887096753E+01-.123821526821E+01
#INDEX
* 1234567890
0 iiiiiiiii2
1 2222ssssss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 sssssssss
>> EOF
>>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
*
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#>> 2
#>> 3
#>> 4
#>> 5
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#> CHIT_THETA[200]="0.333588667278"/5
#> CHIT_THETA[201]="0.335075792222"/5
#> MAGN_AVERAGED[0]="0.000000530747"/5
#> MAGN_AVERAGED[1]="0.001769280077"/5
#> MAGN_AVERAGED[2]="0.003538571698"/5
#> MAGN_AVERAGED[3]="0.005307886333"/5
#> MAGN_AVERAGED[4]="0.007077235493"/5
#> MAGN_AVERAGED[5]="0.008846630689"/5
#> MAGN_AVERAGED[6]="0.010616083436"/5
#> MAGN_AVERAGED[7]="0.012385605255"/5
#> MAGN_AVERAGED[8]="0.014155207670"/5
#> MAGN_AVERAGED[9]="0.015924902212"/5
#> MAGN_AVERAGED[10]="0.017694700419"/5
#> MAGN_AVERAGED[11]="0.019464613837"/5
#> MAGN_AVERAGED[12]="0.021234654018"/5
#> MAGN_AVERAGED[13]="0.023004832528"/5
#> MAGN_AVERAGED[14]="0.024775160939"/5
#> MAGN_AVERAGED[15]="0.026545650837"/5
#> MAGN_VECT_X(2)_____="-0.000163091802"/4
#> MAGN_VECT_X(NH/2)__="-0.000978472443"/4
#> MAGN_VECT_X(NH)____="-0.002445102882"/4
#> MAGN_VECT_Y(2)_____="-0.000020933898"/4
#> MAGN_VECT_Y(NH/2)__="-0.000125748564"/4
#> MAGN_VECT_Y(NH)____="-0.000316312084"/4
#> MAGN_VECT_Z(2)_____="0.001118297344"/4
#> MAGN_VECT_Z(NH/2)__="0.006709953773"/4
#> MAGN_VECT_Z(NH)____="0.016777172592"/4
>>EOF
|
