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|
>>EXPORT MOLCAS_NOCHECK=MLTPL,RASSCF_ITER,E_RASSCF,E_RASSI,ESO_LOW
&SEWARD &END
AMFI
DOUG
SYMM
XYZ
Basis Set
Dy.ANO-RCC...7s6p4d2f1g.
Dy 0.0 0.0 0.0 Angstrom
End of Basis Set
XFIELD
1 Angstrom
0.0 0.0 -3.0 -1.00000 .0 .0 .0 Angstrom
NoCD
End of Input
>> COPY StartOrb INPORB
&RASSCF
LUMORB
Symmetry
2
Spin
6
nActEl
9 0 0
Inactive
15 12
Ras2
0 7
CIROOT
11 11 1
Levshft
1.00
ORBL
ALL
ORBA
FULL
End of Input
>>COPY $Project.JobIph JOB001
&RASSI &END
MEES
PROP
3
'ANGMOM' 1
'ANGMOM' 2
'ANGMOM' 3
NR OF JOBIPHS
1 11
1 2 3 4 5 6 7 8 9 10 11
SpinOrbit
EJOB
End Of Input
&SINGLE_ANISO
MLTP
1
2
MVEC
3
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
HINT
0.0 5.0 21
TMAG
1 2.0
TYPE
7
End of Input
****
>> FILE StartOrb
#INPORB 1.1
#INFO
* RASSCF average (pseudo-natural) orbitals
0 2 0
36 32
36 32
*BC:HOST testpc PID 3576 DATE Mon Nov 4 22:58:36 2013
#EXTRAS
* ACTIVE TWO-EL ENERGY
0.417042740525E+02
#ORB
* ORBITAL 1 1
0.999999998077E+000.103130215361E-050.569795958847E-05-.220992497318E-05
0.584771961702E-04-.196987863496E-04-.900901315089E-060.603523532210E-45
0.708625597198E-440.159258836432E-43-.838449280784E-44-.507409687228E-21
-.296424175819E-19-.397934263361E-170.531461019266E-17-.848868950499E-08
0.154944498845E-08-.619575757575E-090.108175687258E-080.337354575999E-22
0.203200256029E-200.279637099684E-18-.373469153067E-180.639301994880E-15
0.798654753833E-150.899351861124E-130.635160526123E-13-.721994927753E-44
-.412369321019E-260.322980716720E-43-.390968359088E-24-.416150199535E-10
0.295750652459E-25-.845893003926E-13-.277286574097E-27-.102440551354E-13
* ORBITAL 1 2
0.102847233503E-05-.999999999697E+00-.191527248706E-040.142907103420E-04
0.452410259594E-05-.187665866601E-05-.312166545607E-050.102972818602E-43
0.120868217812E-420.271737459887E-42-.143055905006E-420.644244325544E-15
-.177563925766E-150.328880440279E-18-.534462188206E-19-.934046462516E-06
0.209497880412E-06-.591493676470E-070.844261497406E-070.257737750247E-15
0.156427358971E-180.612380988362E-20-.141506570990E-190.245732208359E-13
0.270561167682E-13-.231185618301E-120.316096123012E-12-.122200547329E-42
0.346166064774E-240.551231550695E-420.742705120602E-20-.709509489699E-09
0.289942823310E-210.671722612556E-140.391177407972E-250.122861876557E-12
* ORBITAL 1 3
-.570748153587E-05-.191400098368E-040.999999985967E+000.126253783222E-03
0.964768990689E-04-.666117554487E-05-.313033118788E-040.124042477393E-14
0.107117321829E-15-.449576512065E-180.346958562286E-18-.236854181118E-13
-.219345399992E-140.316584133036E-170.122750507937E-170.371881260828E-04
0.344583836389E-05-.120852179308E-050.172479789823E-05-.939980975727E-14
-.849073863955E-150.416843442285E-17-.345020908937E-170.846331622903E-12
-.247218978032E-12-.316077356058E-110.450788912647E-11-.578046496726E-25
0.874280674965E-23-.955361287355E-210.554248738563E-19-.137095528865E-07
0.211907814200E-19-.158269889300E-12-.378174615974E-23-.506758946768E-11
* ORBITAL 1 4
-.872177706763E-080.933155531856E-060.371907594774E-04-.308250864285E-05
0.267981412318E-060.508443946490E-070.461431989760E-06-.301747172888E-10
-.208774732070E-130.173087075181E-14-.162079541287E-140.725270804980E-09
0.439916123838E-12-.424582670661E-130.398995878950E-13-.999999814274E+00
-.602959772505E-030.588175044198E-04-.551342816381E-040.222016621061E-09
0.133871719285E-12-.129941560134E-130.122116924168E-13-.554730948494E-07
-.364633013952E-100.175668702913E-11-.130572718494E-110.719037676935E-21
-.103522438336E-18-.291811511458E-160.815897355032E-15-.102160725054E-05
0.249784284524E-150.745268325960E-110.337122678957E-19-.182948388452E-09
* ORBITAL 1 5
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#OCC
* OCCUPATION NUMBERS
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
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#ONE
* ONE ELECTRON ENERGIES
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0.170529593992E+010.171298254929E+010.171298255207E+010.171768428629E+01
#INDEX
* 1234567890
0 iiiiiiiiii
1 iiiiisssss
2 ssssssssss
3 ssssss
* 1234567890
0 iiiiiiiiii
1 ii2222222s
2 ssssssssss
3 ss
>> 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
*
#>> 1
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#> SEWARD_KINETIC="3545.874123286258"/5
#> SEWARD_ATTRACT="-5337.776447786786"/5
#>> 2
#>> 3
#>> 4
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#> MAGN_VECT_Y(NH/2)__="-0.000000000003"/4
#> MAGN_VECT_Y(NH)____="-0.000000000006"/4
#> MAGN_VECT_Z(2)_____="0.000000205814"/4
#> MAGN_VECT_Z(NH/2)__="0.000001852738"/4
#> MAGN_VECT_Z(NH)____="0.000004121021"/4
>>EOF
|
