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*-------------------------------------------------------------------------------
* Molecule: Benzene (C6H6)
* Basis: cc-pVDZ
* Symmetry: c1
* Features tested: SEWARD(CONVENTIONAL),SCF,MBPT2(FC),ALASKA(ANALYTICAL)
* Responsible person: Victor P. Vysotskiy
* Comments: SP calculation of analytical gradients at the MBPT2(FC)/cc-pVDZ
* level of theory. The MBPT2(FC) optimized geometry is used. Thus,
* computed gradients must be negligible small (virtually zero) and
* 'slapaf' must report that the geometry is already converged.
*-------------------------------------------------------------------------------
>>export MOLCAS_MOLDEN=OFF
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT
&SEWARD &END
Title
Benzene, cc-pVDZ basis set
NoPack
Basis set
H.cc-pVDZ
H1 1.75015647 1.75015647 0.00000000 Angstrom
H2 -2.39075820 0.64060173 0.00000000 Angstrom
H3 0.64060173 -2.39075820 0.00000000 Angstrom
H4 -1.75015647 -1.75015647 0.00000000 Angstrom
H5 2.39075820 -0.64060173 0.00000000 Angstrom
H6 -0.64060173 2.39075820 0.00000000 Angstrom
End of basis
Basis set
C.cc-pVDZ
C1 0.98545470 0.98545470 0.00000000 Angstrom
C2 -1.34615615 0.36070145 0.00000000 Angstrom
C3 0.36070145 -1.34615615 0.00000000 Angstrom
C4 -0.98545470 -0.98545470 0.00000000 Angstrom
C5 1.34615615 -0.36070145 0.00000000 Angstrom
C6 -0.36070145 1.34615615 0.00000000 Angstrom
End of basis
NoCD
End of input
*-------------------------------------------------------------------------------
&SCF &END
Title
Benzene, cc-pVDZ basis set
THREsholds
1.0d-10 1.0d-6 0.5d-7 0.2d-5
End of input
*-------------------------------------------------------------------------------
&MBPT2 &END
Grdt
Frozen
6
End of input
*-------------------------------------------------------------------------------
&ALASKA
Show
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Fri Nov 27 16:36:22 2020
*
#>> 1
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-230.722191692012"/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]="3.199092325378"/5
#> MLTPL__2[1]="0.000000043328"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.199092325377"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.398184650755"/5
#>> 3
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="2.695027718426"/5
#> MLTPL__2[1]="0.000000038189"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="2.695027718425"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-5.390055436851"/5
#> E_MP2="-231.504850610158"/8
#> HF_REF_WEIGHT="0.770224947041"/8
#>> 4
#> GRAD[0]="-0.007103609765"/6
#> GRAD[1]="-0.007103609765"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="0.009703330668"/6
#> GRAD[4]="-0.002600030723"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="-0.002600030724"/6
#> GRAD[7]="0.009703330671"/6
#> GRAD[8]="0.0"/6
#> GRAD[9]="0.007103609766"/6
#> GRAD[10]="0.007103609766"/6
#> GRAD[11]="0.0"/6
#> GRAD[12]="-0.009703330669"/6
#> GRAD[13]="0.002600030724"/6
#> GRAD[14]="0.0"/6
#> GRAD[15]="0.002600030725"/6
#> GRAD[16]="-0.009703330674"/6
#> GRAD[17]="0.0"/6
#> GRAD[18]="-0.001548610936"/6
#> GRAD[19]="-0.001548610940"/6
#> GRAD[20]="0.0"/6
#> GRAD[21]="0.002115555196"/6
#> GRAD[22]="-0.000566903605"/6
#> GRAD[23]="0.0"/6
#> GRAD[24]="-0.000566903592"/6
#> GRAD[25]="0.002115555195"/6
#> GRAD[26]="0.0"/6
#> GRAD[27]="0.001548610933"/6
#> GRAD[28]="0.001548610945"/6
#> GRAD[29]="0.0"/6
#> GRAD[30]="-0.002115555200"/6
#> GRAD[31]="0.000566903598"/6
#> GRAD[32]="0.0"/6
#> GRAD[33]="0.000566903598"/6
#> GRAD[34]="-0.002115555190"/6
#> GRAD[35]="0.0"/6
>>EOF
|
