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|
*-------------------------------------------------------------------------------
* Molecule: water dimer
* Basis: cc-pVDZ
* Symmetry: no symmetry
* Features tested: Gateway, Seward,SCF,Alaska,SLAPAF
* Responsible person: Roland Lindh, 2014-11-18
* Comments: Geometry optimization with redundant Cartesians
*-------------------------------------------------------------------------------
>>> Export MOLCAS_NOCHECK=POTNUC
&GATEWAY
Coord
6
O -1.55 -0.11 0.00
H -1.93 0.76 0.00
H -0.39 -0.12 -0.00
O 2.74 0.16 1.16
H 3.14 -0.36 0.46
H 3.03 -0.35 1.77
Basis
cc-pVDZ
Group
NoSym
NoCD
&SEWARD
&SCF
THRE=1.0d-10, 1.0d-4, 1.5d-4, 0.2d-4
&SLAPAF
Iterations=5
Cartesian
Redundant
&SEWARD
&SCF
THRE=1.0d-10, 1.0d-4, 1.5d-4, 0.2d-4
&SLAPAF
Iterations=5
Cartesian
Redundant
&SEWARD
&SCF
THRE=1.0d-10, 1.0d-4, 1.5d-4, 0.2d-4
&SLAPAF
Iterations=5
Cartesian
Redundant
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#>> 2
#> SEWARD_MLTPL1X="-2.929075495157"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-63.322616230872"/5
#>> 3
#> SCF_ITER="11"/8
#> E_SCF="-152.001001975530"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="1.001756106148"/5
#> MLTPL__1[1]="-0.098463880895"/5
#> MLTPL__1[2]="-0.016084451220"/5
#> MLTPL__2[0]="1.080767495488"/5
#> MLTPL__2[1]="-10.029648947273"/5
#> MLTPL__2[2]="-0.411652382635"/5
#> MLTPL__2[3]="-0.467320818937"/5
#> MLTPL__2[4]="-2.123429847919"/5
#> MLTPL__2[5]="-0.613446676551"/5
#>> 4
#> GRAD[0]="-0.111077857221"/6
#> GRAD[1]="0.022516791361"/6
#> GRAD[2]="0.000656637171"/6
#> GRAD[3]="-0.020086124106"/6
#> GRAD[4]="-0.004566736085"/6
#> GRAD[5]="-0.000178238385"/6
#> GRAD[6]="0.129912532745"/6
#> GRAD[7]="-0.018260565259"/6
#> GRAD[8]="-0.001363226813"/6
#> GRAD[9]="0.037086942644"/6
#> GRAD[10]="-0.068662374595"/6
#> GRAD[11]="0.134573808075"/6
#> GRAD[12]="0.011283073341"/6
#> GRAD[13]="-0.019639038924"/6
#> GRAD[14]="0.011806685165"/6
#> GRAD[15]="-0.047118567403"/6
#> GRAD[16]="0.088611923502"/6
#> GRAD[17]="-0.145495665212"/6
#>> 5
#>> 6
#>> 7
#> SEWARD_MLTPL1X="-2.849105563209"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-63.393547827778"/5
#>> 8
#> SCF_ITER="10"/8
#> E_SCF="-152.048557237293"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.952379828084"/5
#> MLTPL__1[1]="-0.042907201998"/5
#> MLTPL__1[2]="0.038916255442"/5
#> MLTPL__2[0]="0.954656256356"/5
#> MLTPL__2[1]="-9.956071428153"/5
#> MLTPL__2[2]="-0.012802616561"/5
#> MLTPL__2[3]="-0.713877548562"/5
#> MLTPL__2[4]="-2.238078972438"/5
#> MLTPL__2[5]="-0.240778707793"/5
#>> 9
#> GRAD[0]="-0.058463180263"/6
#> GRAD[1]="-0.000784921246"/6
#> GRAD[2]="0.000275568128"/6
#> GRAD[3]="-0.013555878652"/6
#> GRAD[4]="0.006242694646"/6
#> GRAD[5]="-0.000224971236"/6
#> GRAD[6]="0.070729425016"/6
#> GRAD[7]="-0.005644519294"/6
#> GRAD[8]="-0.000842004912"/6
#> GRAD[9]="-0.004974279858"/6
#> GRAD[10]="0.008537477941"/6
#> GRAD[11]="0.012678909802"/6
#> GRAD[12]="0.004511577070"/6
#> GRAD[13]="-0.008602845987"/6
#> GRAD[14]="0.009162534343"/6
#> GRAD[15]="0.001752336687"/6
#> GRAD[16]="0.000252113939"/6
#> GRAD[17]="-0.021050036126"/6
#>> 10
#>> 11
#>> 12
#> SEWARD_MLTPL1X="-2.773177272457"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-63.486499943311"/5
#>> 13
#> SCF_ITER="10"/8
#> E_SCF="-152.052983804807"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.986383840058"/5
#> MLTPL__1[1]="0.052009389992"/5
#> MLTPL__1[2]="0.206615419266"/5
#> MLTPL__2[0]="1.213480320190"/5
#> MLTPL__2[1]="-9.218606376393"/5
#> MLTPL__2[2]="-0.195771474546"/5
#> MLTPL__2[3]="-1.041209841155"/5
#> MLTPL__2[4]="-1.963014979071"/5
#> MLTPL__2[5]="-0.172270479036"/5
#>> 14
#> GRAD[0]="0.073045441779"/6
#> GRAD[1]="-0.006112095158"/6
#> GRAD[2]="0.003264433066"/6
#> GRAD[3]="-0.000934619153"/6
#> GRAD[4]="0.009609601447"/6
#> GRAD[5]="0.000994769854"/6
#> GRAD[6]="-0.073522932137"/6
#> GRAD[7]="-0.003558391388"/6
#> GRAD[8]="-0.004919564255"/6
#> GRAD[9]="-0.008822304865"/6
#> GRAD[10]="0.014090232484"/6
#> GRAD[11]="-0.012778782650"/6
#> GRAD[12]="0.003182520568"/6
#> GRAD[13]="-0.003583275812"/6
#> GRAD[14]="-0.002000324661"/6
#> GRAD[15]="0.007051893809"/6
#> GRAD[16]="-0.010446071574"/6
#> GRAD[17]="0.015439468646"/6
#>> 15
#>> 16
>>EOF
|
