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|
*-------------------------------------------------------------------------------
* Molecule: H2O2
* Basis: ANO-RCC-MB
* Symmetry: No symmetry
* Keywords tested:
* Responsible person: Roland Lindh (180210)
* Comments:
*-------------------------------------------------------------------------------
> COPY H2O2.InpOrb .
> EXPORT MOLCAS_FORCE_NON_AO_TDM=ON
&GATEWAY
Coord = 4
O 0.72874234 -0.02557354 0.00000000
O -0.72874234 0.02557354 0.00000000
H 0.92780942 0.80010690 0.46407928
H -0.92780942 -0.80010690 0.46407928
Basis = ANO-RCC-MB
Group = NoSym
RICD
&SEWARD
&RASSCF
File = H2O2.InpOrb
Spin = 1
CIRoot = 1 1 1
Thrs = 1.0e-10 1.0e-06 1.0e-06
> COPY $Project.JobIph JOB001
&RASSCF
File = H2O2.InpOrb
Spin = 1
CIRoot = 3 3 ; 1 2 3 ; 0 1 1
Thrs = 1.0e-10 1.0e-06 1.0e-06
> COPY $Project.JobIph JOB002
&RASSCF
File = H2O2.InpOrb
Spin = 3
CIRoot = 2 2 1
Thrs = 1.0e-10 1.0e-06 1.0e-06
> COPY $Project.JobIph JOB003
&RASSI
NrOfJobIph
3 1 2 2
1
2 3
1 2
TInt
Subset = 1
SpinOrbit
> FILE H2O2.InpOrb
#INPORB 2.2
#INFO
* File generated by Pegamoid from /home/ignacio/Programs/OpenMolcas/build/test/tmp/additional__419/additional__419.rasscf.h5
0 1 0
12
12
*BC:HOST serrano PID 454 DATE Thu Nov 14 11:16:44 2019
#ORB
* ORBITAL 1 1
-7.07186648692921E-01 -1.26896198691555E-03 -2.69073404010910E-04 -3.72818793445094E-04 -4.80005817507861E-04
7.07186892148442E-01 1.26896150123756E-03 -2.69072250532034E-04 -3.72819935748506E-04 4.80006832324964E-04
9.12763627248199E-04 -9.12763653192124E-04
* ORBITAL 1 2
7.07146064911725E-01 1.56915955411586E-03 -1.30515470232039E-03 -6.86812187740543E-05 -2.38612177168155E-04
7.07145821390765E-01 1.56915913637956E-03 1.30515478935213E-03 6.86813720198536E-05 -2.38612347020176E-04
-1.85571436892243E-03 -1.85571406358585E-03
* ORBITAL 1 3
-1.61354902771754E-02 5.45103916452687E-01 3.78749011313938E-02 1.33711107738840E-01 7.68032238835118E-02
-1.61354902729756E-02 5.45103916444461E-01 -3.78749011225065E-02 -1.33711107860517E-01 7.68032239187522E-02
1.36542339435414E-01 1.36542339488182E-01
* ORBITAL 1 4
-6.59265767302445E-03 5.51517658147401E-01 9.60434906613472E-02 1.97821081368273E-01 8.75106896389160E-02
6.59265766078638E-03 -5.51517658287310E-01 9.60434907058871E-02 1.97821081067859E-01 -8.75106894849024E-02
2.01400028096673E-01 -2.01400027930621E-01
* ORBITAL 1 5
-1.32276391865618E-02 -4.49067515712787E-01 -5.21164294879741E-02 4.72791835312558E-01 9.06097701252629E-02
1.32276391311700E-02 4.49067515192111E-01 -5.21164298081330E-02 4.72791834660572E-01 -9.06097693274825E-02
1.97103842403287E-01 -1.97103841836830E-01
* ORBITAL 1 6
-6.57946391102280E-03 -2.87743579953277E-01 1.82527939256301E-01 2.45407776196613E-01 4.37476779929813E-01
-6.57946555666385E-03 -2.87743580595582E-01 -1.82527939201485E-01 -2.45407777219588E-01 4.37476780158768E-01
2.51304202746442E-01 2.51304203238846E-01
* ORBITAL 1 7
-8.13082526427377E-03 -1.22138786618289E-02 -4.91689279821160E-01 -1.99894886136867E-01 3.91036596613324E-01
-8.13082605641316E-03 -1.22138785975725E-02 4.91689279838987E-01 1.99894886164321E-01 3.91036596601304E-01
-1.21293106092739E-01 -1.21293106102909E-01
* ORBITAL 1 8
1.81353206545183E-02 2.27811393474264E-01 3.70304841327420E-01 -5.41023061983177E-01 2.22034017441944E-01
1.81353217446491E-02 2.27811393387739E-01 -3.70304841308929E-01 5.41023062184067E-01 2.22034017468736E-01
-1.14895995109716E-01 -1.14895995204864E-01
* ORBITAL 1 9
1.99360509483596E-03 4.87454066337276E-02 1.31263435763543E-01 2.03367424928122E-01 -7.12972984409230E-01
-1.99360509769197E-03 -4.87454066654248E-02 1.31263435811773E-01 2.03367424884165E-01 7.12972984377175E-01
-1.02884305233846E-01 1.02884305254084E-01
* ORBITAL 1 10
-3.60298773539796E-02 -4.47976936251591E-01 8.33346927514216E-01 -1.02176529940387E-01 5.88234369360473E-02
3.60298773541035E-02 4.47976936213735E-01 8.33346927500597E-01 -1.02176529904102E-01 -5.88234369580446E-02
6.02902647095067E-02 -6.02902646549375E-02
* ORBITAL 1 11
-5.73370339158097E-02 -5.13932303606450E-01 -1.46536696592206E-01 -5.24950086427522E-01 -2.71370404720293E-01
-5.73370339131837E-02 -5.13932303594764E-01 1.46536696514282E-01 5.24950086373936E-01 -2.71370404694308E-01
8.52369297101843E-01 8.52369297005351E-01
* ORBITAL 1 12
4.60744954159518E-02 4.05219232848715E-01 2.36179043047763E-01 5.19111729084457E-01 3.16266957565953E-01
-4.60744954228585E-02 -4.05219232896856E-01 2.36179043065102E-01 5.19111729135569E-01 -3.16266957596723E-01
-9.52681640294154E-01 9.52681640384401E-01
#OCC
* OCCUPATION NUMBERS
2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 1.99001563306904E+00
1.98773751581927E+00 1.96247790841714E+00 1.49527313919708E+00 1.52150376485422E+00 1.04299203864325E+00
0.00000000000000E+00 0.00000000000000E+00
#ONE
* ONE ELECTRON ENERGIES
-2.0567E+01 -2.0567E+01 -1.4041E+00 -1.1811E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.6764E-01 5.3100E-01
#INDEX
* 1234567890
0 iiii222222
1 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
#> POTNUC="36.674311710785"/12
#>> 2
#> SEWARD_MLTPL1X="1.377123438953"/5
#> SEWARD_KINETIC="158062.425000000076"/5
#> SEWARD_ATTRACT="-4147.815821322204"/5
#> POTNUC="36.674311710785"/12
#> SEWARD_MLTPL1X="1.377123438953"/5
#> SEWARD_KINETIC="29.404288386289"/5
#> SEWARD_ATTRACT="-65.060050875623"/5
#>> 3
#> RASSCF_ITER="22"/8
#> E_RASSCF="-150.812029413259"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000157"/2
#> MLTPL__1[1]="0.000000000705"/2
#> MLTPL__1[2]="0.750850660249"/2
#> MLTPL__2[0]="-0.498570747506"/2
#> MLTPL__2[1]="3.413413616854"/2
#> MLTPL__2[2]="0.000000006615"/2
#> MLTPL__2[3]="1.425660629038"/2
#> MLTPL__2[4]="0.000000000490"/2
#> MLTPL__2[5]="-0.927089881532"/2
#>> 4
#> RASSCF_ITER="9"/8
#> E_RASSCF[0]="-150.808200664536"/4
#> E_RASSCF[1]="-150.577596845875"/4
#> E_RASSCF[2]="-150.521079800984"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000047"/2
#> MLTPL__1[1]="0.000000000016"/2
#> MLTPL__1[2]="0.678461876569"/2
#> MLTPL__2[0]="-0.512591360337"/2
#> MLTPL__2[1]="3.074736282170"/2
#> MLTPL__2[2]="0.000000000001"/2
#> MLTPL__2[3]="1.340607119166"/2
#> MLTPL__2[4]="0.000000000020"/2
#> MLTPL__2[5]="-0.828015758829"/2
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000007"/2
#> MLTPL__1[1]="0.000000000031"/2
#> MLTPL__1[2]="0.603368032879"/2
#> MLTPL__2[0]="-1.285441187608"/2
#> MLTPL__2[1]="3.185476936669"/2
#> MLTPL__2[2]="-0.000000000030"/2
#> MLTPL__2[3]="1.265371525105"/2
#> MLTPL__2[4]="0.000000000027"/2
#> MLTPL__2[5]="0.020069662503"/2
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000037"/2
#> MLTPL__1[1]="0.000000000009"/2
#> MLTPL__1[2]="0.766709519184"/2
#> MLTPL__2[0]="-1.384173911316"/2
#> MLTPL__2[1]="3.065469996437"/2
#> MLTPL__2[2]="0.000000000072"/2
#> MLTPL__2[3]="2.024844120187"/2
#> MLTPL__2[4]="0.000000000018"/2
#> MLTPL__2[5]="-0.640670208872"/2
#>> 5
#> RASSCF_ITER="4"/8
#> E_RASSCF[0]="-150.615385804117"/4
#> E_RASSCF[1]="-150.571931900425"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000008"/2
#> MLTPL__1[1]="-0.000000000008"/2
#> MLTPL__1[2]="0.609762439406"/2
#> MLTPL__2[0]="-1.406813303100"/2
#> MLTPL__2[1]="3.288290151814"/2
#> MLTPL__2[2]="-0.000000000025"/2
#> MLTPL__2[3]="1.339250229673"/2
#> MLTPL__2[4]="-0.000000000016"/2
#> MLTPL__2[5]="0.067563073427"/2
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000008"/2
#> MLTPL__1[1]="-0.000000000041"/2
#> MLTPL__1[2]="0.746627442210"/2
#> MLTPL__2[0]="-0.872314256279"/2
#> MLTPL__2[1]="2.459206340452"/2
#> MLTPL__2[2]="0.000000000004"/2
#> MLTPL__2[3]="1.874931994443"/2
#> MLTPL__2[4]="-0.000000000020"/2
#> MLTPL__2[5]="-1.002617738164"/2
#>> 6
#> E_RASSI[0]="-150.812030120760"/4
#> E_RASSI[1]="-150.577596844698"/4
#> E_RASSI[2]="-150.521079800497"/4
#> E_RASSI[3]="-150.615385809037"/4
#> E_RASSI[4]="-150.571931906220"/4
#> TMS(SF,LEN)="0.0"/6
#> TMS(SF,LEN)="0.000286920286"/6
#> TMS(SF,LEN)="0.0"/6
#> TMS(SF,LEN)="0.004859757474"/6
#> TMS(SF,VEL)="0.0"/6
#> TMS(SF,VEL)="0.009310694648"/6
#> TMS(SF,VEL)="0.0"/6
#> TMS(SF,VEL)="0.037034731094"/6
#> ITMS(SF)="0.0"/6
#> ROTS(SF)="0.0"/4
#> ITMS(SF)="0.009311286430"/6
#> ROTS(SF)="-17.178024363762"/4
#> ITMS(SF)="0.0"/6
#> ROTS(SF)="0.0"/4
#> ITMS(SF)="0.037035775210"/6
#> ROTS(SF)="24.048044162456"/4
#> ESO_LOW[0]="-150.812030397748"/4
#> ESO_LOW[1]="-150.615388311631"/4
#> ESO_LOW[2]="-150.615388009725"/4
#> ESO_LOW[3]="-150.615386117722"/4
#> ESO_LOW[4]="-150.577615020946"/4
#> ESO_LOW[5]="-150.571930048690"/4
#> ESO_LOW[6]="-150.571929516040"/4
#> ESO_LOW[7]="-150.571913642478"/4
#> ESO_LOW[8]="-150.521078846748"/4
#> TMS(SO,LEN)="0.000000001937"/6
#> TMS(SO,LEN)="0.000000001990"/6
#> TMS(SO,LEN)="0.000000023062"/6
#> TMS(SO,LEN)="0.000285979638"/6
#> TMS(SO,LEN)="0.000000013746"/6
#> TMS(SO,LEN)="0.000000000065"/6
#> TMS(SO,LEN)="0.000000938827"/6
#> TMS(SO,LEN)="0.004859715038"/6
#> TMS(SO,VEL)="0.000000127816"/6
#> TMS(SO,VEL)="0.000000000196"/6
#> TMS(SO,VEL)="0.000000139744"/6
#> TMS(SO,VEL)="0.009281707267"/6
#> TMS(SO,VEL)="0.000000372040"/6
#> TMS(SO,VEL)="0.000000002284"/6
#> TMS(SO,VEL)="0.000028979075"/6
#> TMS(SO,VEL)="0.037034036148"/6
#> ITMS(SO)="0.000000127849"/6
#> ROTS(SO)="-0.000285989273"/4
#> ITMS(SO)="0.000000000196"/6
#> ROTS(SO)="-0.000000445184"/4
#> ITMS(SO)="0.000000139731"/6
#> ROTS(SO)="0.000216513788"/4
#> ITMS(SO)="0.009282308206"/6
#> ROTS(SO)="-17.127990096704"/4
#> ITMS(SO)="0.000000371412"/6
#> ROTS(SO)="0.000620164462"/4
#> ITMS(SO)="0.000000002398"/6
#> ROTS(SO)="0.000032661988"/4
#> ITMS(SO)="0.000028969722"/6
#> ROTS(SO)="-0.050136966497"/4
#> ITMS(SO)="0.037035080860"/6
#> ROTS(SO)="24.047346270744"/4
>>EOF
|
