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&gateway
Basis set
H.ANO-S...1s.
H1 1.42354233 .00000000 .95295406
End of Basis
Basis set
O.ANO-S...2s1p.
O .00000000 .00000000 .00000000
End of basis
Basis set
H.ANO-S...1s.
H2 -1.44354233 .00000000 .95295406
End of basis
Constraints
r1 = Bond H1 O
r2 = Bond H2 O
value
1.0 r1 - 1.0 r2 = 0.0
End of constraints
NoCD
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Title
H2O geom optim, using the ANO-S basis set.
End of input
&SCF &END
Title
H2O ANO(321/21).
ITERATIONS
40
Occupied
5
End of input
&ALASKA &END
End of input
&SLAPAF &END
Iterations
25
End of input
*&Last_Energy
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.06-201-g23546b3e6
* Linux lucifer 5.15.0-46-generic #49~20.04.1-Ubuntu SMP Thu Aug 4 19:15:44 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Wed Sep 14 20:44:49 2022
*
#>> 1
#> POTNUC="9.643798888470"/12
#>> 2
#> POTNUC="9.643798888470"/6
#> SEWARD_MLTPL1X="1.423542330000"/5
#> SEWARD_KINETIC="0.588103730668"/5
#> SEWARD_ATTRACT="-5.754529006936"/5
#>> 3
#> SCF_ITER="6"/8
#> E_SCF="-75.899585926428"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.004575428871"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.801948251002"/5
#> MLTPL__2[0]="1.534133870996"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.007313032766"/5
#> MLTPL__2[3]="-1.304452360300"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.229681510696"/5
#>> 4
#> GRAD[0]="-0.145451522891"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="-0.098221950576"/6
#> GRAD[3]="0.014115837953"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="0.185764200915"/6
#> GRAD[6]="0.131335684938"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="-0.087542250339"/6
#>> 5
#>> 7
#> POTNUC="8.670780840784"/6
#> SEWARD_MLTPL1X="1.585270148813"/5
#> SEWARD_KINETIC="0.588103730668"/5
#> SEWARD_ATTRACT="-5.356058805138"/5
#>> 8
#> SCF_ITER="7"/8
#> E_SCF="-75.933820829841"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.001063478856"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.786790959816"/5
#> MLTPL__2[0]="1.754128882123"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.002719364361"/5
#> MLTPL__2[3]="-1.496493366046"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.257635516077"/5
#>> 9
#> GRAD[0]="-0.015247362667"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="-0.020722562287"/6
#> GRAD[3]="-0.000055877672"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="0.041403759774"/6
#> GRAD[6]="0.015303240339"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="-0.020681197487"/6
#>> 10
#>> 12
#> POTNUC="8.510970244387"/6
#> SEWARD_MLTPL1X="1.557585085098"/5
#> SEWARD_KINETIC="0.588103730668"/5
#> SEWARD_ATTRACT="-5.296799382864"/5
#>> 13
#> SCF_ITER="7"/8
#> E_SCF="-75.936023695882"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.001107745264"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.819520482736"/5
#> MLTPL__2[0]="1.522460131315"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.002100344628"/5
#> MLTPL__2[3]="-1.491068170572"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.031391960743"/5
#>> 14
#> GRAD[0]="-0.006268811908"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="-0.005314656422"/6
#> GRAD[3]="-0.000014344704"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="0.010612346358"/6
#> GRAD[6]="0.006283156612"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="-0.005297689937"/6
#>> 15
#>> 17
#> POTNUC="8.445593614586"/6
#> SEWARD_MLTPL1X="1.561061131019"/5
#> SEWARD_KINETIC="0.588103730668"/5
#> SEWARD_ATTRACT="-5.270613922402"/5
#>> 18
#> SCF_ITER="7"/8
#> E_SCF="-75.936173032625"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="-0.001112095594"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.822738897434"/5
#> MLTPL__2[0]="1.498405113878"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.002022883145"/5
#> MLTPL__2[3]="-1.500264772249"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.001859658371"/5
#>> 19
#> GRAD[0]="-0.001346964319"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="-0.000508622095"/6
#> GRAD[3]="-0.000001370084"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="0.001013600957"/6
#> GRAD[6]="0.001348334402"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="-0.000504978862"/6
#>> 20
#>> 22
#> POTNUC="8.434096202792"/6
#> SEWARD_MLTPL1X="1.564787510737"/5
#> SEWARD_KINETIC="0.588103730668"/5
#> SEWARD_ATTRACT="-5.265638725355"/5
#>> 23
#> SCF_ITER="4"/8
#> E_SCF="-75.936178110236"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="-0.001110481514"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.821544785902"/5
#> MLTPL__2[0]="1.508281505672"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.002044581609"/5
#> MLTPL__2[3]="-1.503964855099"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.004316650574"/5
#>> 24
#> GRAD[0]="-0.000099819519"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="-0.000008640687"/6
#> GRAD[3]="-0.000000022994"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="0.000017011491"/6
#> GRAD[6]="0.000099842514"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="-0.000008370804"/6
#>> 25
#> GEO_ITER="5"/8
#> POTNUC="8.433396089560"/6
#> SEWARD_MLTPL1X="1.565199196060"/5
#> SEWARD_KINETIC="0.588103730668"/5
#> SEWARD_ATTRACT="-5.265314626507"/5
#> SCF_ITER="3"/8
#> E_SCF="-75.936178148811"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="-0.001110236261"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.821363344696"/5
#> MLTPL__2[0]="1.509720292991"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.002048002801"/5
#> MLTPL__2[3]="-1.504311404132"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.005408888859"/5
#>> 26
>>EOF
|
