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|
*-------------------------------------------------------------------------------
* Molecule: cyclobutadiene (C4H4)
* Basis: STO-3G
* Symmetry: C1
* Features tested: Analytic Hessian in SLAPAF
* Responsible person: I. Fdez. Galván
* Comments: SLAPAF should use the analytic Hessian when it is available,
* and perform updates from there.
*-------------------------------------------------------------------------------
>>> FILE saddle.xyz
8
C -0.77 -0.77 0.00
C 0.77 -0.77 0.00
C -0.77 0.77 0.00
C 0.77 0.77 0.00
H -1.49 -1.49 0.00
H 1.49 -1.49 0.00
H -1.49 1.49 0.00
H 1.49 1.49 0.00
>>> EOF
>>> COPY saddle.xyz .
>>> COPY start_orbitals.RasOrb .
&GATEWAY
Coord = saddle.xyz
Basis = STO-3G
Group = NoSymm
NoCD
>>> DoWhile
&SEWARD
&RASSCF
FileOrb = start_orbitals.RasOrb
Inactive = 12
Ras2 = 4
NActEl = 4 0 0
>>> If ( ITER = 3 )
&MCKINLEY
>>> EndIf
&SLAPAF
TS
>>> EndDo
>>> FILE start_orbitals.RasOrb
#INPORB 1.1
#INFO
* RASSCF average (pseudo-natural) orbitals
0 1 0
24
24
*BC:HOST serrano PID 27361 DATE Thu Nov 28 13:44:32 2013
#EXTRAS
* ACTIVE TWO-EL ENERGY
0.189454483782E+01
#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
0.187310065506E+010.100001088674E+010.999989113255E+000.126899344938E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
#ONE
* ONE ELECTRON ENERGIES
-.110082024037E+02-.110082023919E+02-.110081321471E+02-.110080952997E+02
-.108638136481E+01-.804339309635E+00-.804336363056E+00-.648471004075E+00
-.640339488081E+00-.469909503411E+00-.444776353479E+00-.444773071381E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.632320488590E+000.639713677306E+000.646662647671E+000.646675102934E+00
0.772853680502E+000.820023126635E+000.820031149529E+000.123643915106E+01
#INDEX
* 1234567890
0 iiiiiiiiii
1 ii2222ssss
2 ssss
>>> EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.10-2591-g1874a9992
* Linux lucia 6.8.0-51-generic #52~22.04.1-Ubuntu SMP PREEMPT_DYNAMIC Mon Dec 9 15:00:52 UTC 2 x86_64 x86_64 x86_64 GNU/Linux
* Fri Jan 17 14:02:15 2025
*
#>> 1
#> POTNUC="95.092607301337"/12
#>> 2
#> POTNUC="95.092607301337"/6
#> SEWARD_MLTPL1X="-1.455089116949"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-40.365534167778"/5
#>> 3
#> RASSCF_ITER="7"/8
#> E_RASSCF="-151.802042083847"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.915104189418"/5
#> MLTPL__2[1]="0.000000000000"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.915104185288"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.830208374707"/5
#>> 4
#> GRAD[0]="-0.119685931270"/6
#> GRAD[1]="-0.119685931123"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="0.119685931270"/6
#> GRAD[4]="-0.119685931123"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="-0.119685931270"/6
#> GRAD[7]="0.119685931123"/6
#> GRAD[8]="0.0"/6
#> GRAD[9]="0.119685931270"/6
#> GRAD[10]="0.119685931123"/6
#> GRAD[11]="0.0"/6
#> GRAD[12]="0.048828412356"/6
#> GRAD[13]="0.048828412617"/6
#> GRAD[14]="0.0"/6
#> GRAD[15]="-0.048828412356"/6
#> GRAD[16]="0.048828412617"/6
#> GRAD[17]="0.0"/6
#> GRAD[18]="0.048828412356"/6
#> GRAD[19]="-0.048828412617"/6
#> GRAD[20]="0.0"/6
#> GRAD[21]="-0.048828412356"/6
#> GRAD[22]="-0.048828412617"/6
#> GRAD[23]="0.0"/6
#>> 5
#>> 6
#>> 8
#> POTNUC="97.434103819950"/6
#> SEWARD_MLTPL1X="-1.396521684135"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-40.580240541784"/5
#>> 9
#> RASSCF_ITER="6"/8
#> E_RASSCF="-151.839481549837"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000000000"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.886294468398"/5
#> MLTPL__2[1]="-0.000000000001"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.886294474068"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.772588942466"/5
#>> 10
#> GRAD[0]="-0.032074271508"/6
#> GRAD[1]="-0.032074271217"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="0.032074271508"/6
#> GRAD[4]="-0.032074271216"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="-0.032074271508"/6
#> GRAD[7]="0.032074271217"/6
#> GRAD[8]="0.0"/6
#> GRAD[9]="0.032074271508"/6
#> GRAD[10]="0.032074271216"/6
#> GRAD[11]="0.0"/6
#> GRAD[12]="0.008434027343"/6
#> GRAD[13]="0.008434027245"/6
#> GRAD[14]="0.0"/6
#> GRAD[15]="-0.008434027343"/6
#> GRAD[16]="0.008434027245"/6
#> GRAD[17]="0.0"/6
#> GRAD[18]="0.008434027343"/6
#> GRAD[19]="-0.008434027245"/6
#> GRAD[20]="0.0"/6
#> GRAD[21]="-0.008434027343"/6
#> GRAD[22]="-0.008434027245"/6
#> GRAD[23]="0.0"/6
#>> 11
#>> 12
#>> 14
#> POTNUC="98.979400372151"/6
#> SEWARD_MLTPL1X="-1.367021471324"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-40.707139990878"/5
#>> 15
#> RASSCF_ITER="6"/8
#> E_RASSCF="-151.842189338921"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.847267199238"/5
#> MLTPL__2[1]="0.000000000002"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.847267195295"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.694534394533"/5
#>> 16
#> HSTAT[0]="-0.513246095655"/5
#> HSTAT[1]="-0.161090275178"/5
#> HSTAT[2]="-0.009715322582"/5
#> HSTAT[3]="-0.009715321701"/5
#> HSTAT[4]="0.0"/5
#> HSTAT[5]="0.0"/5
#> HSTAT[6]="0.0"/5
#> HSTAT[7]="0.003568291106"/5
#> HSTAT[8]="0.014901659152"/5
#> HSTAT[9]="0.014949539569"/5
#> HSTAT[10]="0.014949539580"/5
#> HSTAT[11]="0.019077673925"/5
#> HSTAT[12]="0.025371145689"/5
#> HSTAT[13]="0.029739704374"/5
#> HSTAT[14]="0.029739705359"/5
#> HSTAT[15]="0.031367516877"/5
#> HSTAT[16]="0.054174861292"/5
#> HSTAT[17]="0.054174861414"/5
#> HSTAT[18]="0.114062807019"/5
#> HSTAT[19]="0.374271073317"/5
#> HSTAT[20]="0.376583814005"/5
#> HSTAT[21]="0.376583814094"/5
#> HSTAT[22]="0.380224934477"/5
#> HSTAT[23]="0.455864094790"/5
#> HARM_FREQ[0]="-1213.487732443571"/1
#> HARM_FREQ[1]="-91.677845112474"/1
#> HARM_FREQ[2]="-91.677842743558"/1
#> HARM_FREQ[3]="-91.556249091844"/1
#> HARM_FREQ[4]="0.0"/1
#> HARM_FREQ[5]="0.0"/1
#> HARM_FREQ[6]="0.0"/1
#> HARM_FREQ[7]="439.853858171679"/1
#> HARM_FREQ[8]="443.071568520551"/1
#> HARM_FREQ[9]="443.071570268929"/1
#> HARM_FREQ[10]="516.191283996268"/1
#> HARM_FREQ[11]="597.352832775938"/1
#> HARM_FREQ[12]="1074.741023114981"/1
#> HARM_FREQ[13]="1074.741023503560"/1
#> HARM_FREQ[14]="1094.163741873078"/1
#> HARM_FREQ[15]="1214.206977405076"/1
#> HARM_FREQ[16]="1379.384479010501"/1
#> HARM_FREQ[17]="1453.164881770744"/1
#> HARM_FREQ[18]="1577.522579677949"/1
#> HARM_FREQ[19]="1577.522579876808"/1
#> HARM_FREQ[20]="3757.951350794433"/1
#> HARM_FREQ[21]="3773.755854962556"/1
#> HARM_FREQ[22]="3773.755855007594"/1
#> HARM_FREQ[23]="3807.363948054795"/1
#> IR_INTENSITIES[0]="0.0"/1
#> IR_INTENSITIES[1]="0.0"/1
#> IR_INTENSITIES[2]="0.0"/1
#> IR_INTENSITIES[3]="0.0"/1
#> IR_INTENSITIES[4]="0.0"/1
#> IR_INTENSITIES[5]="0.0"/1
#> IR_INTENSITIES[6]="0.0"/1
#> IR_INTENSITIES[7]="0.0"/1
#> IR_INTENSITIES[8]="0.0"/1
#> IR_INTENSITIES[9]="0.0"/1
#> IR_INTENSITIES[10]="25.782725666039"/1
#> IR_INTENSITIES[11]="0.0"/1
#> IR_INTENSITIES[12]="0.0"/1
#> IR_INTENSITIES[13]="0.0"/1
#> IR_INTENSITIES[14]="0.0"/1
#> IR_INTENSITIES[15]="0.0"/1
#> IR_INTENSITIES[16]="0.0"/1
#> IR_INTENSITIES[17]="0.0"/1
#> IR_INTENSITIES[18]="0.0"/1
#> IR_INTENSITIES[19]="0.0"/1
#> IR_INTENSITIES[20]="0.0"/1
#> IR_INTENSITIES[21]="5.266840072923"/1
#> IR_INTENSITIES[22]="5.266840021748"/1
#> IR_INTENSITIES[23]="0.0"/1
#> POLARIZABILITIES[0]="-20.874432850429"/2
#> POLARIZABILITIES[1]="-0.000000000001"/2
#> POLARIZABILITIES[2]="-20.874432826214"/2
#> POLARIZABILITIES[3]="0.0"/2
#> POLARIZABILITIES[4]="0.0"/2
#> POLARIZABILITIES[5]="-5.100710472021"/2
#>> 17
#>> 18
#> GRAD[0]="0.004372105459"/6
#> GRAD[1]="0.004372105803"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="-0.004372105459"/6
#> GRAD[4]="0.004372105802"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="0.004372105459"/6
#> GRAD[7]="-0.004372105803"/6
#> GRAD[8]="0.0"/6
#> GRAD[9]="-0.004372105459"/6
#> GRAD[10]="-0.004372105802"/6
#> GRAD[11]="0.0"/6
#> GRAD[12]="0.001301228955"/6
#> GRAD[13]="0.001301228968"/6
#> GRAD[14]="0.0"/6
#> GRAD[15]="-0.001301228955"/6
#> GRAD[16]="0.001301228968"/6
#> GRAD[17]="0.0"/6
#> GRAD[18]="0.001301228955"/6
#> GRAD[19]="-0.001301228968"/6
#> GRAD[20]="0.0"/6
#> GRAD[21]="-0.001301228955"/6
#> GRAD[22]="-0.001301228968"/6
#> GRAD[23]="0.0"/6
#>> 19
#>> 20
#>> 22
#> POTNUC="98.627293307143"/6
#> SEWARD_MLTPL1X="-1.372404514808"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-40.680934472248"/5
#>> 23
#> RASSCF_ITER="5"/8
#> E_RASSCF="-151.842327267764"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.860101684552"/5
#> MLTPL__2[1]="0.000000000001"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.860101684269"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.720203368820"/5
#>> 24
#> GRAD[0]="0.000073304195"/6
#> GRAD[1]="0.000073304217"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="-0.000073304195"/6
#> GRAD[4]="0.000073304218"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="0.000073304195"/6
#> GRAD[7]="-0.000073304218"/6
#> GRAD[8]="0.0"/6
#> GRAD[9]="-0.000073304195"/6
#> GRAD[10]="-0.000073304218"/6
#> GRAD[11]="0.0"/6
#> GRAD[12]="0.000007428072"/6
#> GRAD[13]="0.000007428073"/6
#> GRAD[14]="0.0"/6
#> GRAD[15]="-0.000007428072"/6
#> GRAD[16]="0.000007428073"/6
#> GRAD[17]="0.0"/6
#> GRAD[18]="0.000007428072"/6
#> GRAD[19]="-0.000007428073"/6
#> GRAD[20]="0.0"/6
#> GRAD[21]="-0.000007428072"/6
#> GRAD[22]="-0.000007428073"/6
#> GRAD[23]="0.0"/6
#>> 25
#> GEO_ITER="4"/8
#> APPROX._FREQ.[0]="-1213.485814623744"/1
#> APPROX._FREQ.[1]="414.672811003050"/1
#> APPROX._FREQ.[2]="440.161775459296"/1
#> APPROX._FREQ.[3]="487.437177832034"/1
#> APPROX._FREQ.[4]="516.332840596758"/1
#> APPROX._FREQ.[5]="597.465357919147"/1
#> APPROX._FREQ.[6]="1074.791460288561"/1
#> APPROX._FREQ.[7]="1074.791460683604"/1
#> APPROX._FREQ.[8]="1094.218157786614"/1
#> APPROX._FREQ.[9]="1214.265323342439"/1
#> APPROX._FREQ.[10]="1377.617606394581"/1
#> APPROX._FREQ.[11]="1443.462593874487"/1
#> APPROX._FREQ.[12]="1577.573555214828"/1
#> APPROX._FREQ.[13]="1577.573555420572"/1
#> APPROX._FREQ.[14]="3757.952741680548"/1
#> APPROX._FREQ.[15]="3773.756730610168"/1
#> APPROX._FREQ.[16]="3773.756730655516"/1
#> APPROX._FREQ.[17]="3807.429986611611"/1
#> POTNUC="98.622536411589"/6
#> SEWARD_MLTPL1X="-1.372481821452"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-40.680570964077"/5
#> RASSCF_ITER="4"/8
#> E_RASSCF="-151.842327293393"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.860261051580"/5
#> MLTPL__2[1]="0.000000000000"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.860261051564"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.720522103145"/5
#>> 26
#>> 27
>>EOF
|
