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|
*-------------------------------------------------------------------------------
* Features tested: Calculation of Dyson amplitudes for SO states.
* Responsible person: J. Norell
*-------------------------------------------------------------------------------
> COPY SCF.ScfOrb .
&GATEWAY
Coord
3
O1 0.000000 0.000000 0.000000 Angstrom
H2 0.000000 0.756650 -0.588880 Angstrom
H3 0.000000 -0.756650 -0.588880 Angstrom
BASIS
ANO-RCC-VDZP
Group
nosym
* -----
&SEWARD
* -----
&RASSCF
FileOrb = SCF.ScfOrb
Spin
1
nActEl
10 0 0
Inactive
0
Ras1
0
Ras2
11
Ras3
0
CIRO
2 2 1
CIonly
>> COPY $Project.JobIph S.JobIph
* -----
>> COPY $Project.RasOrb INPORB
&RASSCF
LUMORB
Spin
2
nActEl
9 0 0
Inactive
0
Ras1
0
Ras2
11
Ras3
0
CIRO
4 4 1
CIonly
>> COPY $Project.JobIph D.JobIph
* -----
>> COPY S.JobIph JOB001
>> COPY D.JobIph JOB002
&RASSI
SpinOrbit
DYSOn
DYSExport
2 6
>>> FILE SCF.ScfOrb
#INPORB 2.2
#INFO
* SCF orbitals
0 1 2
24
24
*BC:HOST Bliss PID 23953 DATE Tue Dec 4 13:49:00 2018
#ORB
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-5.32767856866790E-15 -3.53451989242348E-14 -2.29478286465409E-14 -1.14091249856621E-14 -1.15997072359691E-14
2.98149358999348E-16 1.91321413095964E-15 1.60599772027428E-14 7.60945938213800E-15 1.16607789469616E+00
-1.86596616229910E-15 -7.93294616567570E-15 1.95623429430578E-14 7.67766417054785E-15 2.13084403462105E-14
8.41766952128817E-17 -6.29460410690586E-01 -1.01395210576550E-14 3.75411435933689E-15 2.57292119341642E-14
2.11768141144466E-15 6.29460410690612E-01 9.49576044582037E-15 3.57622607577066E-15
* ORBITAL 1 22
-2.52039466995913E-01 -1.75184262127628E+00 -1.20050780303499E+00 4.41423820103424E-15 7.00933850442630E-15
1.39215422918351E-13 8.49071445194319E-14 1.12782919194941E+00 7.23707192670947E-01 -1.18022253184757E-14
-1.24267806210482E-13 -1.07647731667550E+00 -8.63161270982469E-15 3.03323241552982E-01 1.29279524225001E+00
9.92419519368141E-03 9.09271561530461E-17 -6.31774330585683E-01 -1.96859648727161E-01 1.29279524225042E+00
9.92419519375732E-03 -1.24021706834264E-14 6.31774330585769E-01 -1.96859648727116E-01
* ORBITAL 1 23
-3.95320306085493E-01 -2.57426304186799E+00 -1.44554969674955E+00 6.19266783548534E-15 1.03034979380667E-14
3.85658961771866E-13 2.40300696727406E-13 7.35038918328617E-01 6.47203123712502E-02 -6.01229669998001E-15
-2.74599525273483E-13 5.29833130331750E-01 -4.54461803611710E-15 1.10409946596388E+00 1.64469354243544E+00
2.50319996540490E-02 -1.56900568630075E-15 -3.48434340106060E-01 8.38467577297947E-01 1.64469354243660E+00
2.50319996543610E-02 -7.29262379245366E-15 3.48434340106357E-01 8.38467577298160E-01
* ORBITAL 1 24
1.12418835843130E-13 7.42948208934475E-13 3.64613781613438E-13 1.50541900927597E-15 -3.24758714635516E-15
2.33174119059033E+00 1.56299223835709E+00 -2.27215910147582E-13 -6.10448624085782E-14 -1.05500968048845E-15
-1.52570817626362E+00 -7.81463855432596E-15 9.91429081431539E-16 -2.11592983104850E-13 -3.58276495193549E+00
-1.21386242743449E+00 1.84564210278674E-15 9.03534612492799E-01 -7.12540200871290E-01 3.58276495193459E+00
1.21386242743446E+00 8.09320392172254E-16 9.03534612492494E-01 7.12540200870936E-01
#OCC
* OCCUPATION NUMBERS
2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
#ONE
* ONE ELECTRON ENERGIES
-2.0576E+01 -1.3561E+00 -7.2194E-01 -5.8908E-01 -5.1298E-01 8.6702E-02 1.9138E-01 5.1550E-01 6.1273E-01 6.2748E-01
6.5461E-01 8.5242E-01 9.9221E-01 1.0725E+00 1.2403E+00 1.5995E+00 1.7109E+00 2.1627E+00 2.1726E+00 2.7781E+00
2.8767E+00 2.9728E+00 3.4425E+00 4.0198E+00
#INDEX
* 1234567890
0 iiiiisssss
1 ssssssssss
2 ssss
>>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
#> POTNUC="9.180335870663"/12
#>> 2
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="158062.425000000076"/5
#> SEWARD_ATTRACT="-4145.189596809138"/5
#> POTNUC="9.180335870663"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.404288386289"/5
#> SEWARD_ATTRACT="-62.433826338645"/5
#>> 3
#> E_RASSCF[0]="-76.169144408800"/8
#> E_RASSCF[1]="-75.876443113011"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000000000"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="-0.746639836856"/5
#> MLTPL__2[0]="-1.825605729807"/5
#> MLTPL__2[1]="-0.000000000000"/5
#> MLTPL__2[2]="0.000000000000"/5
#> MLTPL__2[3]="1.908313442997"/5
#> MLTPL__2[4]="0.000000000001"/5
#> MLTPL__2[5]="-0.082707713190"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000000000"/5
#> MLTPL__1[1]="-0.000000000001"/5
#> MLTPL__1[2]="0.253400995993"/5
#> MLTPL__2[0]="0.981724173279"/5
#> MLTPL__2[1]="-0.000000000000"/5
#> MLTPL__2[2]="-0.000000000000"/5
#> MLTPL__2[3]="-0.336084165631"/5
#> MLTPL__2[4]="0.000000000001"/5
#> MLTPL__2[5]="-0.645640007648"/5
#>> 4
#> E_RASSCF[0]="-75.709935592980"/8
#> E_RASSCF[1]="-75.628212933807"/8
#> E_RASSCF[2]="-75.487901572399"/8
#> E_RASSCF[3]="-75.114987550571"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="-0.000000000000"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="-1.007342152193"/5
#> MLTPL__2[0]="-1.046106169764"/5
#> MLTPL__2[1]="-0.000000000000"/5
#> MLTPL__2[2]="-0.000000000000"/5
#> MLTPL__2[3]="1.463054031583"/5
#> MLTPL__2[4]="0.000000000000"/5
#> MLTPL__2[5]="-0.416947861818"/5
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="-0.817475753971"/5
#> MLTPL__2[0]="-2.349672777136"/5
#> MLTPL__2[1]="-0.000000000000"/5
#> MLTPL__2[2]="0.000000000000"/5
#> MLTPL__2[3]="1.510810125008"/5
#> MLTPL__2[4]="0.000000000000"/5
#> MLTPL__2[5]="0.838862652128"/5
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="-1.238046247680"/5
#> MLTPL__2[0]="-2.523577298828"/5
#> MLTPL__2[1]="-0.000000000000"/5
#> MLTPL__2[2]="0.000000000000"/5
#> MLTPL__2[3]="2.996517435218"/5
#> MLTPL__2[4]="0.000000000000"/5
#> MLTPL__2[5]="-0.472940136390"/5
#> MLTPL__0="1"/5
#> MLTPL__1[0]="-0.000000000000"/5
#> MLTPL__1[1]="-0.000000000001"/5
#> MLTPL__1[2]="0.244043599772"/5
#> MLTPL__2[0]="0.634535924802"/5
#> MLTPL__2[1]="-0.000000000000"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.204184895610"/5
#> MLTPL__2[4]="0.000000000003"/5
#> MLTPL__2[5]="0.569648970807"/5
#>> 5
#> E_RASSI[0]="-76.169144408800"/8
#> E_RASSI[1]="-75.876443113011"/8
#> E_RASSI[2]="-75.709935592981"/8
#> E_RASSI[3]="-75.628212933807"/8
#> E_RASSI[4]="-75.487901572399"/8
#> E_RASSI[5]="-75.114987550572"/8
#> TMS(SF,LEN)="0.068730888577"/6
#> TMS(SF,LEN)="0.0"/6
#> TMS(SF,LEN)="0.0"/6
#> TMS(SF,LEN)="0.0"/6
#> TMS(SF,LEN)="0.0"/6
#> TMS(SF,LEN)="0.0"/6
#> TMS(SF,LEN)="0.0"/6
#> TMS(SF,LEN)="0.0"/6
#> TMS(SF,LEN)="0.0"/6
#> TMS(SF,LEN)="0.001394413667"/6
#> TMS(SF,LEN)="0.0"/6
#> TMS(SF,LEN)="0.060998988349"/6
#> TMS(SF,LEN)="0.000361557904"/6
#> TMS(SF,LEN)="0.026106832472"/6
#> TMS(SF,LEN)="0.0"/6
#> TMS(SF,VEL)="0.049934427945"/6
#> TMS(SF,VEL)="0.0"/6
#> TMS(SF,VEL)="0.0"/6
#> TMS(SF,VEL)="0.0"/6
#> TMS(SF,VEL)="0.0"/6
#> TMS(SF,VEL)="0.0"/6
#> TMS(SF,VEL)="0.0"/6
#> TMS(SF,VEL)="0.0"/6
#> TMS(SF,VEL)="0.0"/6
#> TMS(SF,VEL)="0.000022560166"/6
#> TMS(SF,VEL)="0.0"/6
#> TMS(SF,VEL)="0.043112978194"/6
#> TMS(SF,VEL)="0.000002794275"/6
#> TMS(SF,VEL)="0.009030939212"/6
#> TMS(SF,VEL)="0.0"/6
#> ESO_LOW[0]="-76.169144408800"/8
#> ESO_LOW[1]="-75.876443113011"/8
#> ESO_LOW[2]="-75.709936974430"/8
#> ESO_LOW[3]="-75.709936974430"/8
#> ESO_LOW[4]="-75.628212164524"/8
#> ESO_LOW[5]="-75.628212164524"/8
#> ESO_LOW[6]="-75.487900962602"/8
#> ESO_LOW[7]="-75.487900962602"/8
#> ESO_LOW[8]="-75.114987548203"/8
#> ESO_LOW[9]="-75.114987548203"/8
#> TMS(SO,LEN)="0.068730888577"/6
#> TMS(SO,LEN)="0.0"/6
#> TMS(SO,LEN)="0.0"/6
#> TMS(SO,LEN)="0.0"/6
#> TMS(SO,LEN)="0.0"/6
#> TMS(SO,LEN)="0.0"/6
#> TMS(SO,LEN)="0.0"/6
#> TMS(SO,LEN)="0.0"/6
#> TMS(SO,LEN)="0.0"/6
#> TMS(SO,LEN)="0.0"/6
#> TMS(SO,LEN)="0.0"/6
#> TMS(SO,LEN)="0.0"/6
#> TMS(SO,LEN)="0.0"/6
#> TMS(SO,LEN)="0.0"/6
#> TMS(SO,LEN)="0.0"/6
#> TMS(SO,LEN)="0.0"/6
#> TMS(SO,LEN)="0.0"/6
#> TMS(SO,LEN)="0.001394445314"/6
#> TMS(SO,LEN)="0.000000024703"/6
#> TMS(SO,LEN)="0.000000008798"/6
#> TMS(SO,LEN)="0.000000016671"/6
#> TMS(SO,LEN)="0.060998181164"/6
#> TMS(SO,LEN)="0.000000415811"/6
#> TMS(SO,LEN)="0.000000024703"/6
#> TMS(SO,LEN)="0.001394445314"/6
#> TMS(SO,LEN)="0.000000016671"/6
#> TMS(SO,LEN)="0.000000008798"/6
#> TMS(SO,LEN)="0.000000415811"/6
#> TMS(SO,LEN)="0.060998181164"/6
#> TMS(SO,LEN)="0.000361555490"/6
#> TMS(SO,LEN)="0.000000039051"/6
#> TMS(SO,LEN)="0.026106373834"/6
#> TMS(SO,LEN)="0.000000774152"/6
#> TMS(SO,LEN)="0.000000039051"/6
#> TMS(SO,LEN)="0.000361555490"/6
#> TMS(SO,LEN)="0.000000774152"/6
#> TMS(SO,LEN)="0.026106373834"/6
#> TMS(SO,LEN)="0.000000037925"/6
#> TMS(SO,LEN)="0.000000044646"/6
#> TMS(SO,LEN)="0.000000044646"/6
#> TMS(SO,LEN)="0.000000037925"/6
#> TMS(SO,VEL)="0.049934427945"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.000022557386"/6
#> TMS(SO,VEL)="0.000000001182"/6
#> TMS(SO,VEL)="0.000000000135"/6
#> TMS(SO,VEL)="0.000000000043"/6
#> TMS(SO,VEL)="0.043112242628"/6
#> TMS(SO,VEL)="0.000000105065"/6
#> TMS(SO,VEL)="0.000000001182"/6
#> TMS(SO,VEL)="0.000022557386"/6
#> TMS(SO,VEL)="0.000000000043"/6
#> TMS(SO,VEL)="0.000000000135"/6
#> TMS(SO,VEL)="0.000000105065"/6
#> TMS(SO,VEL)="0.043112242628"/6
#> TMS(SO,VEL)="0.000002794215"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.009030809505"/6
#> TMS(SO,VEL)="0.000000672943"/6
#> TMS(SO,VEL)="0.0"/6
#> TMS(SO,VEL)="0.000002794215"/6
#> TMS(SO,VEL)="0.000000672943"/6
#> TMS(SO,VEL)="0.009030809505"/6
#> TMS(SO,VEL)="0.000000087062"/6
#> TMS(SO,VEL)="0.000000029252"/6
#> TMS(SO,VEL)="0.000000029252"/6
#> TMS(SO,VEL)="0.000000087062"/6
#> SODYSAMPS[0]="0.0"/4
#> SODYSAMPS[1]="0.0"/4
#> SODYSAMPS[2]="0.954271399793"/4
#> SODYSAMPS[3]="0.954271399793"/4
#> SODYSAMPS[4]="0.957915896235"/4
#> SODYSAMPS[5]="0.957915896235"/4
#> SODYSAMPS[6]="0.967563615417"/4
#> SODYSAMPS[7]="0.967563615417"/4
#> SODYSAMPS[8]="0.051440672303"/4
#> SODYSAMPS[9]="0.051440672303"/4
#> SODYSAMPS[10]="0.0"/4
#> SODYSAMPS[11]="0.0"/4
#> SODYSAMPS[12]="0.704534930455"/4
#> SODYSAMPS[13]="0.704534930455"/4
#> SODYSAMPS[14]="0.006717133850"/4
#> SODYSAMPS[15]="0.006717133850"/4
#> SODYSAMPS[16]="0.000793231333"/4
#> SODYSAMPS[17]="0.000793231333"/4
#> SODYSAMPS[18]="0.839342393900"/4
#> SODYSAMPS[19]="0.839342393900"/4
#> SODYSAMPS[20]="0.954271399793"/4
#> SODYSAMPS[21]="0.704534930455"/4
#> SODYSAMPS[22]="0.0"/4
#> SODYSAMPS[23]="0.0"/4
#> SODYSAMPS[24]="0.0"/4
#> SODYSAMPS[25]="0.0"/4
#> SODYSAMPS[26]="0.0"/4
#> SODYSAMPS[27]="0.0"/4
#> SODYSAMPS[28]="0.0"/4
#> SODYSAMPS[29]="0.0"/4
#> SODYSAMPS[30]="0.954271399793"/4
#> SODYSAMPS[31]="0.704534930455"/4
#> SODYSAMPS[32]="0.0"/4
#> SODYSAMPS[33]="0.0"/4
#> SODYSAMPS[34]="0.0"/4
#> SODYSAMPS[35]="0.0"/4
#> SODYSAMPS[36]="0.0"/4
#> SODYSAMPS[37]="0.0"/4
#> SODYSAMPS[38]="0.0"/4
#> SODYSAMPS[39]="0.0"/4
#> SODYSAMPS[40]="0.957915896235"/4
#> SODYSAMPS[41]="0.006717133850"/4
#> SODYSAMPS[42]="0.0"/4
#> SODYSAMPS[43]="0.0"/4
#> SODYSAMPS[44]="0.0"/4
#> SODYSAMPS[45]="0.0"/4
#> SODYSAMPS[46]="0.0"/4
#> SODYSAMPS[47]="0.0"/4
#> SODYSAMPS[48]="0.0"/4
#> SODYSAMPS[49]="0.0"/4
#> SODYSAMPS[50]="0.957915896235"/4
#> SODYSAMPS[51]="0.006717133850"/4
#> SODYSAMPS[52]="0.0"/4
#> SODYSAMPS[53]="0.0"/4
#> SODYSAMPS[54]="0.0"/4
#> SODYSAMPS[55]="0.0"/4
#> SODYSAMPS[56]="0.0"/4
#> SODYSAMPS[57]="0.0"/4
#> SODYSAMPS[58]="0.0"/4
#> SODYSAMPS[59]="0.0"/4
#> SODYSAMPS[60]="0.967563615417"/4
#> SODYSAMPS[61]="0.000793231333"/4
#> SODYSAMPS[62]="0.0"/4
#> SODYSAMPS[63]="0.0"/4
#> SODYSAMPS[64]="0.0"/4
#> SODYSAMPS[65]="0.0"/4
#> SODYSAMPS[66]="0.0"/4
#> SODYSAMPS[67]="0.0"/4
#> SODYSAMPS[68]="0.0"/4
#> SODYSAMPS[69]="0.0"/4
#> SODYSAMPS[70]="0.967563615417"/4
#> SODYSAMPS[71]="0.000793231333"/4
#> SODYSAMPS[72]="0.0"/4
#> SODYSAMPS[73]="0.0"/4
#> SODYSAMPS[74]="0.0"/4
#> SODYSAMPS[75]="0.0"/4
#> SODYSAMPS[76]="0.0"/4
#> SODYSAMPS[77]="0.0"/4
#> SODYSAMPS[78]="0.0"/4
#> SODYSAMPS[79]="0.0"/4
#> SODYSAMPS[80]="0.051440672303"/4
#> SODYSAMPS[81]="0.839342393900"/4
#> SODYSAMPS[82]="0.0"/4
#> SODYSAMPS[83]="0.0"/4
#> SODYSAMPS[84]="0.0"/4
#> SODYSAMPS[85]="0.0"/4
#> SODYSAMPS[86]="0.0"/4
#> SODYSAMPS[87]="0.0"/4
#> SODYSAMPS[88]="0.0"/4
#> SODYSAMPS[89]="0.0"/4
#> SODYSAMPS[90]="0.051440672303"/4
#> SODYSAMPS[91]="0.839342393900"/4
#> SODYSAMPS[92]="0.0"/4
#> SODYSAMPS[93]="0.0"/4
#> SODYSAMPS[94]="0.0"/4
#> SODYSAMPS[95]="0.0"/4
#> SODYSAMPS[96]="0.0"/4
#> SODYSAMPS[97]="0.0"/4
#> SODYSAMPS[98]="0.0"/4
#> SODYSAMPS[99]="0.0"/4
>>EOF
|
