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|
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
NoCD
Symmetry
z y x
Basis set
C.STO-3G....
C 1.4678679048 1.4678679070 0.0000000000
End of Basis
Basis set
H.STO-3G....
H 2.3144343968 2.3144344233 1.6682709799
End of Basis
End of Input
&SCF &END
Iterations
20
Core
End of Input
&ALASKA &END
End of Input
&SLAPAF &END
Iterations
20
End of input
*&Last_Energy
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
&MCKINLEY &END
Perturbation
Hessian
End of input
*&MCLR
>>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="126.570456997443"/6
#> SEWARD_MLTPL1X="1.467867976495"/5
#> SEWARD_KINETIC="15.891117080569"/5
#> SEWARD_ATTRACT="-41.464352926248"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-154.273890686360"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.420593960015"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.420593799080"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.841187759095"/5
#>> 3
#> GRAD[0]="0.000000020005"/6
#> GRAD[1]="0.000000019638"/6
#> GRAD[2]="0.000000294310"/6
#> GRAD[3]="0.000000296123"/6
#> GRAD[4]="0.000000215363"/6
#>> 4
#> GEO_ITER="1"/8
#> POTNUC="126.570514616507"/6
#> SEWARD_MLTPL1X="1.467867386718"/5
#> SEWARD_KINETIC="15.891117080515"/5
#> SEWARD_ATTRACT="-41.464356325206"/5
#> SCF_ITER="11"/8
#> E_SCF="-154.273890686365"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.420600666913"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.420600737651"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.841201404564"/5
#>> 5
#>> 7
#> HSTAT[0]="-0.099897726227"/5
#> HSTAT[1]="-0.011128777141"/5
#> HSTAT[2]="0.003802581145"/5
#> HSTAT[3]="0.005810547391"/5
#> HSTAT[4]="0.052190337472"/5
#> HSTAT[5]="-0.099897726227"/5
#> HSTAT[6]="-0.011071000675"/5
#> HSTAT[7]="0.005810547391"/5
#> HSTAT[8]="0.027901118020"/5
#> HSTAT[9]="-0.099897726227"/5
#> HSTAT[10]="-0.011128777141"/5
#> HSTAT[11]="0.003802581145"/5
#> HSTAT[12]="0.005810547391"/5
#> HSTAT[13]="0.052190337472"/5
#> HSTAT[14]="-0.099897726227"/5
#> HSTAT[15]="-0.011071000675"/5
#> HSTAT[16]="0.005810547391"/5
#> HSTAT[17]="0.027901118020"/5
#> HSTAT[18]="-0.099897726227"/5
#> HSTAT[19]="-0.011128777141"/5
#> HSTAT[20]="0.003802581145"/5
#> HSTAT[21]="0.005810547391"/5
#> HSTAT[22]="0.052190337472"/5
#> HSTAT[23]="-0.099897726227"/5
#> HSTAT[24]="-0.011071000675"/5
#> HSTAT[25]="0.005810547391"/5
#> HSTAT[26]="0.027901118020"/5
#> HSTAT[27]="-0.099897726227"/5
#> HSTAT[28]="-0.011128777141"/5
#> HSTAT[29]="0.003802581145"/5
#> HSTAT[30]="0.005810547391"/5
#> HSTAT[31]="0.052190337472"/5
#> HSTAT[32]="-0.099897726227"/5
#> HSTAT[33]="-0.011071000675"/5
#> HSTAT[34]="0.005810547391"/5
#> HSTAT[35]="0.027901118020"/5
#> HARM_FREQ[0]="1198.285531256462"/1
#> HARM_FREQ[1]="1208.836760081655"/1
#> HARM_FREQ[2]="1535.236734920074"/1
#> HARM_FREQ[3]="1840.815479753157"/1
#> HARM_FREQ[4]="3627.897741482810"/1
#> HARM_FREQ[5]="0.0"/1
#> HARM_FREQ[6]="861.064868192360"/1
#> HARM_FREQ[7]="1171.099491508304"/1
#> HARM_FREQ[8]="3751.055262122920"/1
#> HARM_FREQ[9]="0.0"/1
#> HARM_FREQ[10]="1133.454114172827"/1
#> HARM_FREQ[11]="1613.282150419616"/1
#> HARM_FREQ[12]="1809.994447242156"/1
#> HARM_FREQ[13]="3617.235243289582"/1
#> HARM_FREQ[14]="0.0"/1
#> HARM_FREQ[15]="887.843350080868"/1
#> HARM_FREQ[16]="1480.555397501759"/1
#> HARM_FREQ[17]="3744.334273942487"/1
#> HARM_FREQ[18]="0.0"/1
#> HARM_FREQ[19]="1133.454118647380"/1
#> HARM_FREQ[20]="1613.282149866389"/1
#> HARM_FREQ[21]="1809.994447181605"/1
#> HARM_FREQ[22]="3617.235243215223"/1
#> HARM_FREQ[23]="0.0"/1
#> HARM_FREQ[24]="887.843353109036"/1
#> HARM_FREQ[25]="1480.555395927761"/1
#> HARM_FREQ[26]="3744.334274171497"/1
#> HARM_FREQ[27]="0.0"/1
#> HARM_FREQ[28]="921.441544071409"/1
#> HARM_FREQ[29]="1524.384916141510"/1
#> HARM_FREQ[30]="1801.526645595991"/1
#> HARM_FREQ[31]="3611.453225780604"/1
#> HARM_FREQ[32]="-42.571814307953"/1
#> HARM_FREQ[33]="1386.584074222506"/1
#> HARM_FREQ[34]="1458.319319938042"/1
#> HARM_FREQ[35]="3740.035922196737"/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]="1.610323037826"/1
#> IR_INTENSITIES[7]="0.0"/1
#> IR_INTENSITIES[8]="6.754386699404"/1
#> IR_INTENSITIES[9]="0.0"/1
#> IR_INTENSITIES[10]="0.0"/1
#> IR_INTENSITIES[11]="2.607402812229"/1
#> IR_INTENSITIES[12]="0.0"/1
#> IR_INTENSITIES[13]="3.136583911071"/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]="2.607403009467"/1
#> IR_INTENSITIES[21]="0.0"/1
#> IR_INTENSITIES[22]="3.136584098895"/1
#> IR_INTENSITIES[23]="0.0"/1
#> IR_INTENSITIES[24]="0.0"/1
#> IR_INTENSITIES[25]="0.0"/1
#> IR_INTENSITIES[26]="0.0"/1
#> IR_INTENSITIES[27]="0.0"/1
#> IR_INTENSITIES[28]="0.0"/1
#> IR_INTENSITIES[29]="0.0"/1
#> IR_INTENSITIES[30]="0.0"/1
#> IR_INTENSITIES[31]="0.0"/1
#> IR_INTENSITIES[32]="0.0"/1
#> IR_INTENSITIES[33]="0.0"/1
#> IR_INTENSITIES[34]="0.0"/1
#> IR_INTENSITIES[35]="0.0"/1
#> POLARIZABILITIES[0]="-20.816945259513"/2
#> POLARIZABILITIES[1]="0.0"/2
#> POLARIZABILITIES[2]="-20.816945094399"/2
#> POLARIZABILITIES[3]="0.0"/2
#> POLARIZABILITIES[4]="0.0"/2
#> POLARIZABILITIES[5]="-19.898004881517"/2
#>> 8
>>EOF
|
