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|
*-------------------------------------------------------------------------------
* Molecule: Water
* Basis: def-SVP
* Symmetry: C1, C2v
* Features tested: SEWARD (Option: RI), SCF, DFT, ALASKA, SLAPAF
* Responsible person: R. Lindh
* Comments:
*-------------------------------------------------------------------------------
>> COPY Default.InpOrb .
>>FILE Default.InpOrb
#INPORB 2.2
#INFO
* RKS-DFT orbitals / BLYP
0 1 3
24
24
*BC:HOST lucifer PID 140555 DATE Wed Aug 31 12:43:14 2022
#ORB
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* ORBITAL 1 23
-1.09900578769876E+00 -2.38994698473350E-01 6.22990773928237E-01 4.44981063601051E-01 -6.59988635693566E-15
-1.09900578769918E+00 -2.38994698473580E-01 -6.22990773928548E-01 4.44981063601429E-01 -2.21983906102757E-14
6.06632864217028E-02 1.10444918730877E-02 1.91294659489997E+00 -1.23303286043328E-13 -2.82861407257245E-13
3.31501760898419E-01 9.99415257048824E-01 6.81633993418824E-16 9.32265300146778E-15 -3.03246877033288E-13
2.00282874945086E-14 -1.11159286184609E+00 -1.28219846542961E-14 2.10161175393125E-01
* ORBITAL 1 24
-9.57072729878436E-01 -2.72961760983949E-01 5.83613111619557E-01 5.38845807820159E-01 -1.78543789707331E-15
9.57072729877894E-01 2.72961760983912E-01 5.83613111619226E-01 -5.38845807819989E-01 4.66174833829492E-15
1.32149374187830E-13 2.58686664532442E-13 2.63704051742156E-13 4.03623107292879E-01 1.05474163750964E+00
7.36368792183062E-14 2.40415066125070E-13 7.85814028764374E-17 -9.81610003795183E-16 1.32642334663955E+00
-3.75932276586665E-15 -2.63223717054974E-13 1.01622317868308E-14 -5.64980749589294E-15
#OCC
* OCCUPATION NUMBERS
2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
#ONE
* ONE ELECTRON ENERGIES
-1.8768E+01 -8.7466E-01 -4.3787E-01 -3.0749E-01 -2.2343E-01 1.5401E-02 9.2040E-02 4.9035E-01 5.6124E-01 8.6371E-01
8.6618E-01 9.5697E-01 1.0548E+00 1.3068E+00 1.3144E+00 1.4756E+00 1.7303E+00 2.0765E+00 2.1334E+00 2.8780E+00
2.8858E+00 3.0759E+00 3.3625E+00 3.7236E+00
#INDEX
* 1234567890
0 iiiiisssss
1 ssssssssss
2 ssss
>>EOF
>>>> DO WHILE <<<
&SEWARD &END
Title
H2O geom optim, using the def-SVP
Basis set
H.def-SVP.....
H1 1.432371 1.141126 0.000000
H2 -1.432371 1.141126 0.000000
End of basis
Basis set
O.def-SVP
O 0.000000 -0.060568 0.000000
End of basis
RIJ
End of input
8
&SCF &End
FILEORB=Default.InpOrb
Occupation
5
KSDFT
BLYP
ChoInput
Algo
3
EndChoInput
End of Input
&Alaska &End
Show
End of Input
&Slapaf &End
Iterations
10
End of Input
>>> ENDDO <<<<
*-------------------------------------------------------------------------------
>> RM $Project.RunFile
*>>> exit
*-------------------------------------------------------------------------------
>>> DO WHILE <<<
&SEWARD &END
Title
H2O geom optim, using the def-SVP
Symmetry
x z
Basis set
H.def-SVP.....
H1 1.432371 1.141126 0.000000
*H2 -1.432371 1.141126 0.000000
End of basis
Basis set
O.def-SVP
O 0.000000 -0.060568 0.000000
End of basis
RIJ
End of input
&SCF &End
Occupation
3 1 1 0
KSDFT
BLYP
ChoInput
Algo
3
EndChoInput
End Of Input
&Slapaf
>>> ENDDO <<<
>>FILE checkfile
* This file is autogenerated:
* Molcas version 23.02-249-g27432d173
* Linux lucifer 5.15.0-69-generic #76~20.04.1-Ubuntu SMP Mon Mar 20 15:54:19 UTC 2023 x86_64 x86_64 x86_64 GNU/Linux
* Tue Apr 18 12:38:08 2023
*
#>> 1
#> POTNUC="8.906622248211"/6
#> SEWARD_MLTPL1X="1.432371000000"/5
#> SEWARD_KINETIC="0.969225931578"/5
#> SEWARD_ATTRACT="-5.969592796903"/5
#>> 2
#> SCF_ITER="3"/8
#> E_SCF="-76.337211212263"/4
#> DFT_ENERGY="-9.309233400649"/6
#> NQ_DENSITY="9.999998484440"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000001"/2
#> MLTPL__1[1]="0.776032933645"/2
#> MLTPL__1[2]="0.000000000000"/2
#> MLTPL__2[0]="1.357486200727"/2
#> MLTPL__2[1]="0.000000000000"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="0.078474364675"/2
#> MLTPL__2[4]="-0.000000000000"/2
#> MLTPL__2[5]="-1.435960565402"/2
#>> 3
#> GRAD[0]="0.005330509069"/6
#> GRAD[1]="0.007625320789"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="-0.005330509069"/6
#> GRAD[4]="0.007625320788"/6
#> GRAD[5]="0.000000000000"/6
#> GRAD[6]="-0.000000000000"/6
#> GRAD[7]="-0.015250641577"/6
#> GRAD[8]="-0.000000000000"/6
#>> 4
#>> 6
#> POTNUC="8.970216794628"/6
#> SEWARD_MLTPL1X="1.434668821808"/5
#> SEWARD_KINETIC="0.969225931578"/5
#> SEWARD_ATTRACT="-5.998902877312"/5
#>> 7
#> SCF_ITER="8"/8
#> E_SCF="-76.337452666380"/4
#> DFT_ENERGY="-9.315666394022"/6
#> NQ_DENSITY="9.999998707169"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000001"/2
#> MLTPL__1[1]="0.769745263584"/2
#> MLTPL__1[2]="0.000000000000"/2
#> MLTPL__2[0]="1.396985634725"/2
#> MLTPL__2[1]="-0.000000000001"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="0.032102575810"/2
#> MLTPL__2[4]="-0.000000000000"/2
#> MLTPL__2[5]="-1.429088210535"/2
#>> 8
#> GRAD[0]="0.001986835661"/6
#> GRAD[1]="0.002882518691"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="-0.001986835662"/6
#> GRAD[4]="0.002882518691"/6
#> GRAD[5]="0.000000000000"/6
#> GRAD[6]="0.000000000000"/6
#> GRAD[7]="-0.005765037381"/6
#> GRAD[8]="-0.000000000000"/6
#>> 9
#>> 11
#> POTNUC="9.008346436013"/6
#> SEWARD_MLTPL1X="1.436148474959"/5
#> SEWARD_KINETIC="0.969225931578"/5
#> SEWARD_ATTRACT="-6.016420483211"/5
#>> 12
#> SCF_ITER="8"/8
#> E_SCF="-76.337492680845"/4
#> DFT_ENERGY="-9.319516872122"/6
#> NQ_DENSITY="9.999998929431"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000001"/2
#> MLTPL__1[1]="0.765805797185"/2
#> MLTPL__1[2]="0.000000000000"/2
#> MLTPL__2[0]="1.420974642987"/2
#> MLTPL__2[1]="-0.000000000000"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="0.004128354339"/2
#> MLTPL__2[4]="-0.000000000000"/2
#> MLTPL__2[5]="-1.425102997326"/2
#>> 13
#> GRAD[0]="-0.000127627433"/6
#> GRAD[1]="-0.000009417437"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="0.000127627432"/6
#> GRAD[4]="-0.000009417436"/6
#> GRAD[5]="0.000000000000"/6
#> GRAD[6]="0.000000000001"/6
#> GRAD[7]="0.000018834874"/6
#> GRAD[8]="-0.000000000000"/6
#>> 14
#> GEO_ITER="3"/8
#> POTNUC="9.007570540142"/6
#> SEWARD_MLTPL1X="1.436627380584"/5
#> SEWARD_KINETIC="0.969225931578"/5
#> SEWARD_ATTRACT="-6.015998400090"/5
#> SCF_ITER="8"/8
#> E_SCF="-76.337492748123"/4
#> DFT_ENERGY="-9.319450846195"/6
#> NQ_DENSITY="9.999998937029"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000000"/2
#> MLTPL__1[1]="0.765640628749"/2
#> MLTPL__1[2]="0.000000000000"/2
#> MLTPL__2[0]="1.422590882924"/2
#> MLTPL__2[1]="0.000000000001"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="0.002870769094"/2
#> MLTPL__2[4]="-0.000000000000"/2
#> MLTPL__2[5]="-1.425461652019"/2
#>> 15
#>> 17
#> POTNUC="8.906622248211"/6
#> SEWARD_MLTPL1X="1.432371000000"/5
#> SEWARD_KINETIC="0.938749246365"/5
#> SEWARD_ATTRACT="-6.843027465630"/5
#>> 18
#> SCF_ITER="13"/8
#> E_SCF="-76.337211212190"/4
#> DFT_ENERGY="-9.309242430014"/6
#> NQ_DENSITY="9.999998484440"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.776026716454"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.357479449151"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.078473562069"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.435953011220"/2
#>> 19
#> GRAD[0]="0.005331989958"/6
#> GRAD[1]="0.007626715206"/6
#> GRAD[2]="-0.015253430412"/6
#>> 20
#>> 21
#>> 23
#> POTNUC="8.970231809726"/6
#> SEWARD_MLTPL1X="1.434667018829"/5
#> SEWARD_KINETIC="0.938615030519"/5
#> SEWARD_ATTRACT="-6.875362453638"/5
#>> 24
#> SCF_ITER="8"/8
#> E_SCF="-76.337452689388"/4
#> DFT_ENERGY="-9.315667852708"/6
#> NQ_DENSITY="9.999998707189"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.769744856971"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.396985290780"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.032100047443"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.429085338223"/2
#>> 25
#> GRAD[0]="0.001985721358"/6
#> GRAD[1]="0.002881624638"/6
#> GRAD[2]="-0.005763249276"/6
#>> 26
#>> 27
#>> 29
#> POTNUC="9.008371440627"/6
#> SEWARD_MLTPL1X="1.436158264966"/5
#> SEWARD_KINETIC="0.938529380791"/5
#> SEWARD_ATTRACT="-6.894453153915"/5
#>> 30
#> SCF_ITER="8"/8
#> E_SCF="-76.337492682884"/4
#> DFT_ENERGY="-9.319519601703"/6
#> NQ_DENSITY="9.999998929818"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.765798915376"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.421026791777"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.004078429423"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.425105221200"/2
#>> 31
#> GRAD[0]="-0.000127958518"/6
#> GRAD[1]="-0.000012202980"/6
#> GRAD[2]="0.000024405960"/6
#>> 32
#> GEO_ITER="3"/8
#> POTNUC="9.007568285779"/6
#> SEWARD_MLTPL1X="1.436628961737"/5
#> SEWARD_KINETIC="0.938502594081"/5
#> SEWARD_ATTRACT="-6.892965080064"/5
#> SCF_ITER="4"/8
#> E_SCF="-76.337492748179"/4
#> DFT_ENERGY="-9.319448790203"/6
#> NQ_DENSITY="9.999998937056"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.765646292956"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.422602586022"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.002866967224"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.425469553247"/2
#>> 33
#>> 34
>>EOF
|
