*-------------------------------------------------------------------------------
* Molecule: C3H6N
* Basis: 3-21G
* Symmetry: C1
* Features tested: TRACK keyword in RASSI
* Responsible person: I. Fdez. Galván
* Comments: Try to follow a state with the TRACK keyword in RASSI
*           Note MDRlxRoot instead of RlxRoot
*-------------------------------------------------------------------------------

>>> EXPORT MOLCAS_REDUCE_PRT = NO

>>> COPY C3H6N.xyz .
>>> COPY StartOrb .

&GATEWAY
  COORD = C3H6N.xyz
  BASIS = 3-21G
  GROUP = NoSym
NoCD

>>> DOWHILE

&SEWARD

&RASSCF
  FileOrb   = StartOrb
  RAS2      = 4
  Charge    = 1
  nActEl    = 4 0 0
  CIRoot    = 2 2 1
  MDRlxRoot = 2
  THRS=1.0e-10, 5.0e-06, 5.0e-06

>>> IF ( ITER = 1 )
  >>> COPY $Project.JobIph JOB001
>>> ENDIF

>>> COPY JOB001 JOB002
>>> COPY $Project.JobIph JOB001

&RASSI
  NrOfJobIphs = 2 2 2 ; 1 2 ; 1 2
  Track

&MCLR

&ALASKA
CUTOFF=1.0D-9

&SLAPAF
  Thrsholds = 0.01 0.08

>>> ENDDO

****

>>> FILE StartOrb
#INPORB 1.1
#INFO
* RASSCF average (pseudo-natural) orbitals
       0       1       0
      48
      48
#ORB
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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
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.200000000000E+010.149971124738E+010.188694948480E+010.536112676213E+00
0.772265916093E-010.000000000000E+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
#ONE
* ONE ELECTRON ENERGIES
-.157777643566E+02-.115067239694E+02-.114095757629E+02-.114068228000E+02
-.141582253059E+01-.128220556407E+01-.111742471400E+01-.998359070632E+00
-.900899565712E+00-.880807537488E+00-.840332192372E+00-.794012431175E+00
-.744318783531E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.634608986366E-020.976338039339E-010.124150982131E+00
0.134055742321E+000.144677416794E+000.192141903451E+000.225039126817E+00
0.302586027481E+000.332521510174E+000.706464659329E+000.717544798585E+00
0.736082062591E+000.796535050091E+000.811812202512E+000.863214746149E+00
0.880900688521E+000.927203795698E+000.985546888329E+000.104909485995E+01
0.107547414197E+010.111229529279E+010.116677364112E+010.121728216679E+01
0.126510528856E+010.133103182367E+010.138063429830E+010.145066026864E+01
0.146947714427E+010.163656354239E+010.184202843716E+010.237988598038E+01
#INDEX
* 1234567890
0 iiiiiiiiii
1 iii2222sss
2 ssssssssss
3 ssssssssss
4 ssssssss
#EXTRAS
* ACTIVE TWO-EL ENERGY
0.172347168176E+01
>>> EOF

>>> FILE C3H6N.xyz
10

N     -0.11559   0.03605  -0.05399
C      0.07602  -0.38300   1.40974
C      1.18175   0.32783   2.08562
C      1.47392  -0.01773   3.38871
H     -0.65419   0.93108  -0.59650
H      0.27411  -0.57972  -0.62842
H     -0.77597  -0.77179   1.95849
H      1.32205   1.14927   1.49858
H      0.74052  -0.60136   3.90144
H      2.37812   0.39563   3.81200
>>> 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="107.300059865417"/12
#>>   2
#> POTNUC="107.300059865417"/6
#> SEWARD_MLTPL1X="-0.218433442894"/5
#> SEWARD_KINETIC="23.002383065898"/5
#> SEWARD_ATTRACT="-53.207398752824"/5
#>>   3
#> RASSCF_ITER="4"/8
#> E_RASSCF[0]="-170.178217538334"/8
#> E_RASSCF[1]="-170.171930198726"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.419143246446"/5
#> MLTPL__1[1]="0.203069759761"/5
#> MLTPL__1[2]="2.038407489251"/5
#> MLTPL__2[0]="-4.179405583472"/5
#> MLTPL__2[1]="0.601244255431"/5
#> MLTPL__2[2]="7.699540809608"/5
#> MLTPL__2[3]="-6.652159721100"/5
#> MLTPL__2[4]="-2.741134247970"/5
#> MLTPL__2[5]="10.831565304572"/5
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.719864671786"/5
#> MLTPL__1[1]="0.097282041617"/5
#> MLTPL__1[2]="2.825894041734"/5
#> MLTPL__2[0]="-3.436495127541"/5
#> MLTPL__2[1]="0.332295579557"/5
#> MLTPL__2[2]="6.863984208833"/5
#> MLTPL__2[3]="-6.023114935394"/5
#> MLTPL__2[4]="-2.583606179062"/5
#> MLTPL__2[5]="9.459610062935"/5
#>>   4
#>>   5
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.677382235217"/5
#> MLTPL__1[1]="0.124862279514"/5
#> MLTPL__1[2]="2.761375297890"/5
#> MLTPL__2[0]="-3.480540571670"/5
#> MLTPL__2[1]="0.403269590667"/5
#> MLTPL__2[2]="7.044206839949"/5
#> MLTPL__2[3]="-6.232881796351"/5
#> MLTPL__2[4]="-2.557430510822"/5
#> MLTPL__2[5]="9.713422368021"/5
#>>   6
#> GRAD[0]="0.058878577751"/6
#> GRAD[1]="-0.079273834405"/6
#> GRAD[2]="-0.075535013009"/6
#> GRAD[3]="-0.009998992302"/6
#> GRAD[4]="-0.088700755976"/6
#> GRAD[5]="0.029600841822"/6
#> GRAD[6]="0.102369162757"/6
#> GRAD[7]="0.044150984651"/6
#> GRAD[8]="0.002266361901"/6
#> GRAD[9]="-0.007875966111"/6
#> GRAD[10]="-0.024525644448"/6
#> GRAD[11]="0.023786824566"/6
#> GRAD[12]="-0.058587218740"/6
#> GRAD[13]="0.053872611426"/6
#> GRAD[14]="-0.059380249059"/6
#> GRAD[15]="-0.011644440660"/6
#> GRAD[16]="0.075046290287"/6
#> GRAD[17]="0.068241742044"/6
#> GRAD[18]="-0.016223723882"/6
#> GRAD[19]="0.036957216923"/6
#> GRAD[20]="0.013771625568"/6
#> GRAD[21]="-0.054099872624"/6
#> GRAD[22]="-0.037209134373"/6
#> GRAD[23]="0.016529440331"/6
#> GRAD[24]="-0.012428934994"/6
#> GRAD[25]="0.011750798501"/6
#> GRAD[26]="-0.009483085849"/6
#> GRAD[27]="0.009611408805"/6
#> GRAD[28]="0.007931467413"/6
#> GRAD[29]="-0.009798488315"/6
#>>   7
#>>   9
#> POTNUC="108.617047841938"/6
#> SEWARD_MLTPL1X="-0.212378489799"/5
#> SEWARD_KINETIC="23.002383065898"/5
#> SEWARD_ATTRACT="-53.331005063195"/5
#>>  10
#> RASSCF_ITER="15"/8
#> E_RASSCF[0]="-170.218710322968"/8
#> E_RASSCF[1]="-170.206280728270"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="1.101362091813"/5
#> MLTPL__1[1]="-0.085066987766"/5
#> MLTPL__1[2]="3.751587814322"/5
#> MLTPL__2[0]="-3.127814817117"/5
#> MLTPL__2[1]="0.367201260317"/5
#> MLTPL__2[2]="5.704740370828"/5
#> MLTPL__2[3]="-4.365100109348"/5
#> MLTPL__2[4]="-1.591340771751"/5
#> MLTPL__2[5]="7.492914926464"/5
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.085513072292"/5
#> MLTPL__1[1]="0.303475085526"/5
#> MLTPL__1[2]="1.094564354428"/5
#> MLTPL__2[0]="-4.427463185488"/5
#> MLTPL__2[1]="1.123683342802"/5
#> MLTPL__2[2]="8.132819323268"/5
#> MLTPL__2[3]="-7.443995604247"/5
#> MLTPL__2[4]="-2.256282523979"/5
#> MLTPL__2[5]="11.871458789734"/5
#>>  11
#>>  12
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.998877392455"/5
#> MLTPL__1[1]="0.016037298397"/5
#> MLTPL__1[2]="3.497889520671"/5
#> MLTPL__2[0]="-3.275825759953"/5
#> MLTPL__2[1]="0.564814843669"/5
#> MLTPL__2[2]="6.161266943798"/5
#> MLTPL__2[3]="-4.902998750582"/5
#> MLTPL__2[4]="-1.720130316225"/5
#> MLTPL__2[5]="8.178824510535"/5
#>>  13
#> GRAD[0]="0.018451390080"/6
#> GRAD[1]="-0.024186536281"/6
#> GRAD[2]="-0.048428604472"/6
#> GRAD[3]="0.007646741575"/6
#> GRAD[4]="-0.093731558366"/6
#> GRAD[5]="0.048925409929"/6
#> GRAD[6]="0.078177179974"/6
#> GRAD[7]="0.029654288191"/6
#> GRAD[8]="0.002470313647"/6
#> GRAD[9]="-0.004592738570"/6
#> GRAD[10]="-0.020997023696"/6
#> GRAD[11]="0.020291952860"/6
#> GRAD[12]="-0.041807121367"/6
#> GRAD[13]="0.043944391147"/6
#> GRAD[14]="-0.043277768783"/6
#> GRAD[15]="0.007544847789"/6
#> GRAD[16]="0.026637653164"/6
#> GRAD[17]="0.024738727724"/6
#> GRAD[18]="-0.017431247151"/6
#> GRAD[19]="0.034677795651"/6
#> GRAD[20]="0.004282133021"/6
#> GRAD[21]="-0.043472910142"/6
#> GRAD[22]="-0.011908103965"/6
#> GRAD[23]="0.006146575091"/6
#> GRAD[24]="-0.010871577845"/6
#> GRAD[25]="0.012021918236"/6
#> GRAD[26]="-0.006005613889"/6
#> GRAD[27]="0.006355435658"/6
#> GRAD[28]="0.003887175919"/6
#> GRAD[29]="-0.009143125128"/6
#>>  14
#>>  16
#> POTNUC="111.735120644128"/6
#> SEWARD_MLTPL1X="-0.215352979206"/5
#> SEWARD_KINETIC="23.002383065898"/5
#> SEWARD_ATTRACT="-53.631266038784"/5
#>>  17
#> RASSCF_ITER="14"/8
#> E_RASSCF[0]="-170.256124229627"/8
#> E_RASSCF[1]="-170.221053533196"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="1.153749007783"/5
#> MLTPL__1[1]="-0.091812180746"/5
#> MLTPL__1[2]="3.720393080782"/5
#> MLTPL__2[0]="-3.062040327092"/5
#> MLTPL__2[1]="0.412468613450"/5
#> MLTPL__2[2]="5.377499244753"/5
#> MLTPL__2[3]="-4.096884601626"/5
#> MLTPL__2[4]="-0.612570764660"/5
#> MLTPL__2[5]="7.158924928717"/5
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.084226378249"/5
#> MLTPL__1[1]="0.195187601097"/5
#> MLTPL__1[2]="1.022235955478"/5
#> MLTPL__2[0]="-4.037142256265"/5
#> MLTPL__2[1]="1.722576529664"/5
#> MLTPL__2[2]="7.617781910603"/5
#> MLTPL__2[3]="-6.945546578689"/5
#> MLTPL__2[4]="-1.098046024691"/5
#> MLTPL__2[5]="10.982688834955"/5
#>>  18
#>>  19
#> MLTPL__0="1"/5
#> MLTPL__1[0]="1.075704818663"/5
#> MLTPL__1[1]="-0.009215589383"/5
#> MLTPL__1[2]="3.532347328844"/5
#> MLTPL__2[0]="-3.160824688151"/5
#> MLTPL__2[1]="0.678564979219"/5
#> MLTPL__2[2]="5.780675365879"/5
#> MLTPL__2[3]="-4.521817985457"/5
#> MLTPL__2[4]="-0.785780657900"/5
#> MLTPL__2[5]="7.682642673608"/5
#>>  20
#> GRAD[0]="-0.020440658488"/6
#> GRAD[1]="0.035578643968"/6
#> GRAD[2]="0.001529090776"/6
#> GRAD[3]="0.018527110452"/6
#> GRAD[4]="-0.042864350919"/6
#> GRAD[5]="0.006590564731"/6
#> GRAD[6]="0.038860633981"/6
#> GRAD[7]="-0.007157984172"/6
#> GRAD[8]="-0.007135983588"/6
#> GRAD[9]="-0.002270491731"/6
#> GRAD[10]="-0.015088098555"/6
#> GRAD[11]="0.009473795100"/6
#> GRAD[12]="-0.000340259315"/6
#> GRAD[13]="-0.021639737206"/6
#> GRAD[14]="0.003001261982"/6
#> GRAD[15]="0.016221617796"/6
#> GRAD[16]="0.000274535845"/6
#> GRAD[17]="-0.002698065999"/6
#> GRAD[18]="-0.015502583636"/6
#> GRAD[19]="0.029545407334"/6
#> GRAD[20]="-0.002360310910"/6
#> GRAD[21]="-0.029065954741"/6
#> GRAD[22]="0.010792210921"/6
#> GRAD[23]="-0.000910757526"/6
#> GRAD[24]="-0.008432314098"/6
#> GRAD[25]="0.009740600201"/6
#> GRAD[26]="-0.001219381562"/6
#> GRAD[27]="0.002442899779"/6
#> GRAD[28]="0.000818772585"/6
#> GRAD[29]="-0.006270213004"/6
#>>  21
#>>  23
#> POTNUC="111.682222000270"/6
#> SEWARD_MLTPL1X="-0.226216581928"/5
#> SEWARD_KINETIC="23.002383065898"/5
#> SEWARD_ATTRACT="-53.624797573242"/5
#>>  24
#> RASSCF_ITER="14"/8
#> E_RASSCF[0]="-170.264255599470"/8
#> E_RASSCF[1]="-170.222131598111"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="1.076489132319"/5
#> MLTPL__1[1]="-0.058668769094"/5
#> MLTPL__1[2]="3.541628203268"/5
#> MLTPL__2[0]="-3.142286571955"/5
#> MLTPL__2[1]="0.516144843020"/5
#> MLTPL__2[2]="5.703691942980"/5
#> MLTPL__2[3]="-4.307009815572"/5
#> MLTPL__2[4]="-0.626810924926"/5
#> MLTPL__2[5]="7.449296387527"/5
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.157724254306"/5
#> MLTPL__1[1]="0.144644445215"/5
#> MLTPL__1[2]="1.158920534310"/5
#> MLTPL__2[0]="-4.150996658058"/5
#> MLTPL__2[1]="1.828182795477"/5
#> MLTPL__2[2]="7.702470953430"/5
#> MLTPL__2[3]="-6.628635415366"/5
#> MLTPL__2[4]="-0.934593907949"/5
#> MLTPL__2[5]="10.779632073424"/5
#>>  25
#>>  26
#> MLTPL__0="1"/5
#> MLTPL__1[0]="1.010285596892"/5
#> MLTPL__1[1]="0.002319754864"/5
#> MLTPL__1[2]="3.371525300174"/5
#> MLTPL__2[0]="-3.257015662423"/5
#> MLTPL__2[1]="0.767423107900"/5
#> MLTPL__2[2]="6.062096388821"/5
#> MLTPL__2[3]="-4.673731881193"/5
#> MLTPL__2[4]="-0.745052884033"/5
#> MLTPL__2[5]="7.930747543617"/5
#>>  27
#> GRAD[0]="-0.012632448278"/6
#> GRAD[1]="0.021670651100"/6
#> GRAD[2]="0.001285594909"/6
#> GRAD[3]="0.015407936635"/6
#> GRAD[4]="-0.030980892222"/6
#> GRAD[5]="0.000539713347"/6
#> GRAD[6]="0.035078509746"/6
#> GRAD[7]="-0.015768200230"/6
#> GRAD[8]="-0.008607757682"/6
#> GRAD[9]="-0.000523566570"/6
#> GRAD[10]="-0.011562473685"/6
#> GRAD[11]="0.006588612004"/6
#> GRAD[12]="-0.010135294810"/6
#> GRAD[13]="-0.019557320160"/6
#> GRAD[14]="0.003091146603"/6
#> GRAD[15]="0.019690834590"/6
#> GRAD[16]="0.006252782175"/6
#> GRAD[17]="-0.001622417808"/6
#> GRAD[18]="-0.017503333400"/6
#> GRAD[19]="0.030412244806"/6
#> GRAD[20]="0.001315998712"/6
#> GRAD[21]="-0.024225916453"/6
#> GRAD[22]="0.010955121494"/6
#> GRAD[23]="0.001170919583"/6
#> GRAD[24]="-0.006862010516"/6
#> GRAD[25]="0.008418620824"/6
#> GRAD[26]="0.000063331148"/6
#> GRAD[27]="0.001705289055"/6
#> GRAD[28]="0.000159465898"/6
#> GRAD[29]="-0.003825140816"/6
#>>  28
#> GEO_ITER="4"/8
#> POTNUC="111.570641256034"/6
#> SEWARD_MLTPL1X="-0.234900131407"/5
#> SEWARD_KINETIC="23.002383065898"/5
#> SEWARD_ATTRACT="-53.611274740769"/5
#> RASSCF_ITER="14"/8
#> E_RASSCF[0]="-170.273943926168"/8
#> E_RASSCF[1]="-170.218580096403"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.948281547694"/5
#> MLTPL__1[1]="-0.026590032946"/5
#> MLTPL__1[2]="3.251463822823"/5
#> MLTPL__2[0]="-3.365433493029"/5
#> MLTPL__2[1]="0.750514567235"/5
#> MLTPL__2[2]="6.145229518149"/5
#> MLTPL__2[3]="-4.511639795637"/5
#> MLTPL__2[4]="-0.670083167439"/5
#> MLTPL__2[5]="7.877073288666"/5
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.275367645463"/5
#> MLTPL__1[1]="0.104201363933"/5
#> MLTPL__1[2]="1.408453387728"/5
#> MLTPL__2[0]="-4.322625459130"/5
#> MLTPL__2[1]="1.897060548084"/5
#> MLTPL__2[2]="7.764211723206"/5
#> MLTPL__2[3]="-6.108686688026"/5
#> MLTPL__2[4]="-0.791776698337"/5
#> MLTPL__2[5]="10.431312147155"/5
#>>  29
>>EOF