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|
&SEWARD &END
NoCD
Title
Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136
Symmetry
x y z
Basis set
C.STO-3G....
C1 -2.2695736462 -1.3103305507 0.0000000000
C2 0.0000000000 2.6206282999 0.0000000000
End of basis
Basis set
H.STO-3G....
H1 -4.0412986136 -2.3332873280 0.0000000000
H2 0.0000000000 4.6664641520 0.0000000000
End of basis
End of input
&SCF &END
Title
Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136
Core
ITERATIONS
20
Occupied
6 4 5 3 1 1 1 0
End of input
&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="204.533439146364"/12
#> SEWARD_MLTPL1X="-2.269576086826"/5
#> SEWARD_KINETIC="15.891081369164"/5
#> SEWARD_ATTRACT="-43.452684698848"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-227.891360363344"/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]="1.428174109601"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.428079934522"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.856254044123"/5
#>> 3
#> HSTAT[0]="-0.031124426003"/5
#> HSTAT[1]="-0.002734795195"/5
#> HSTAT[2]="0.010901457506"/5
#> HSTAT[3]="0.029393316995"/5
#> HSTAT[4]="0.098427659293"/5
#> HSTAT[5]="0.205483061625"/5
#> HSTAT[6]="-0.031124426003"/5
#> HSTAT[7]="-0.002734795195"/5
#> HSTAT[8]="0.010901457506"/5
#> HSTAT[9]="0.029393316995"/5
#> HSTAT[10]="0.098427659293"/5
#> HSTAT[11]="0.205483061625"/5
#> HSTAT[12]="-0.031124426003"/5
#> HSTAT[13]="-0.002734795195"/5
#> HSTAT[14]="0.010901457506"/5
#> HSTAT[15]="0.029393316995"/5
#> HSTAT[16]="0.098427659293"/5
#> HSTAT[17]="0.205483061625"/5
#> HSTAT[18]="-0.031124426003"/5
#> HSTAT[19]="-0.002734795195"/5
#> HSTAT[20]="0.010901457506"/5
#> HSTAT[21]="0.029393316995"/5
#> HSTAT[22]="0.098427659293"/5
#> HSTAT[23]="0.205483061625"/5
#> HSTAT[24]="-0.021903778748"/5
#> HSTAT[25]="0.013391095688"/5
#> HSTAT[26]="0.071697138020"/5
#> HSTAT[27]="0.106802789804"/5
#> HSTAT[28]="-0.017618761864"/5
#> HSTAT[29]="0.044098035302"/5
#> HSTAT[30]="-0.021903778748"/5
#> HSTAT[31]="0.013391095688"/5
#> HSTAT[32]="0.071697138020"/5
#> HSTAT[33]="0.106802789804"/5
#> HSTAT[34]="-0.017618761864"/5
#> HSTAT[35]="0.044098035302"/5
#> HARM_FREQ[0]="700.146279318515"/1
#> HARM_FREQ[1]="1172.448751071421"/1
#> HARM_FREQ[2]="1371.337560030196"/1
#> HARM_FREQ[3]="1932.501032708670"/1
#> HARM_FREQ[4]="3722.889503293748"/1
#> HARM_FREQ[5]="3747.429936133308"/1
#> HARM_FREQ[6]="0.0"/1
#> HARM_FREQ[7]="1154.375960065335"/1
#> HARM_FREQ[8]="1225.882282670405"/1
#> HARM_FREQ[9]="1377.000105016461"/1
#> HARM_FREQ[10]="1772.604427073954"/1
#> HARM_FREQ[11]="3736.575389026738"/1
#> HARM_FREQ[12]="0.0"/1
#> HARM_FREQ[13]="1156.721889761019"/1
#> HARM_FREQ[14]="1225.869848083810"/1
#> HARM_FREQ[15]="1772.592467262972"/1
#> HARM_FREQ[16]="3704.460316064288"/1
#> HARM_FREQ[17]="3736.577931101029"/1
#> HARM_FREQ[18]="0.0"/1
#> HARM_FREQ[19]="700.147900033061"/1
#> HARM_FREQ[20]="1371.361453692741"/1
#> HARM_FREQ[21]="1595.281860094616"/1
#> HARM_FREQ[22]="1932.513920613514"/1
#> HARM_FREQ[23]="3722.886988741075"/1
#> HARM_FREQ[24]="0.0"/1
#> HARM_FREQ[25]="478.059872591217"/1
#> HARM_FREQ[26]="811.065882160797"/1
#> HARM_FREQ[27]="1190.666679458473"/1
#> HARM_FREQ[28]="0.0"/1
#> HARM_FREQ[29]="1037.806433717473"/1
#> HARM_FREQ[30]="0.0"/1
#> HARM_FREQ[31]="841.213036550762"/1
#> HARM_FREQ[32]="1037.812452671998"/1
#> HARM_FREQ[33]="1214.689965358185"/1
#> HARM_FREQ[34]="478.065086901439"/1
#> HARM_FREQ[35]="1190.648479413026"/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]="15.167496793718"/1
#> IR_INTENSITIES[11]="8.810050341818"/1
#> IR_INTENSITIES[12]="0.0"/1
#> IR_INTENSITIES[13]="0.0"/1
#> IR_INTENSITIES[14]="0.0"/1
#> IR_INTENSITIES[15]="15.167480832407"/1
#> IR_INTENSITIES[16]="0.0"/1
#> IR_INTENSITIES[17]="8.809874843432"/1
#> IR_INTENSITIES[18]="0.0"/1
#> IR_INTENSITIES[19]="0.0"/1
#> IR_INTENSITIES[20]="0.0"/1
#> IR_INTENSITIES[21]="0.0"/1
#> IR_INTENSITIES[22]="0.0"/1
#> IR_INTENSITIES[23]="0.0"/1
#> IR_INTENSITIES[24]="0.0"/1
#> IR_INTENSITIES[25]="0.0"/1
#> IR_INTENSITIES[26]="24.588966551210"/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]="-45.193927484518"/2
#> POLARIZABILITIES[1]="0.0"/2
#> POLARIZABILITIES[2]="-45.193636453987"/2
#> POLARIZABILITIES[3]="0.0"/2
#> POLARIZABILITIES[4]="0.0"/2
#> POLARIZABILITIES[5]="-5.855092734899"/2
#>> 4
>>EOF
|
