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* Molecule: H2O
* Basis: STO-3G
* Symmetry: C1
* Features tested: Numerical MCPDFT Gradients
* Responsible person: Matthew R. Hennefarth
* Comments: Numerical SS-MC-PDFT gradients tested
*-------------------------------------------------------------------------------
&GATEWAY
Coord = 3
O 0.0 0.0 0.0
H 0.8 0.0 0.5
H 0.8 0.0 -0.5
Basis = STO-3G
Group = NoSymm
RICD
&SEWARD
Grid input
Grid = coarse
End of Grid input
>> COPY InitOrb INPORB
&RASSCF
LUMORB
nActEl
8 0 0
INACTIVE
1
RAS2
6
&MCPDFT
FUNC = T:PBE
&ALASKA
NUMERICAL
>>FILE InitOrb
#INPORB 2.2
#INFO
* RASSCF average (pseudo-natural) orbitals
0 1 0
7
7
*BC:HOST Matthews-MacBook-Air-2.local PID 74182 DATE Mon Nov 11 16:08:02 2024
#EXTRAS
* ACTIVE TWO-EL ENERGY
1.796627740515E+01
#ORB
* ORBITAL 1 1
1.00287854954557E+00 -1.07872320673984E-02 1.14119076628563E-02 1.83171301705377E-16 2.92937149209857E-15
-4.33798113083599E-03 -4.33798113083840E-03
* ORBITAL 1 2
-2.25800706994153E-01 1.02094104958712E+00 -1.35614149835817E-01 -8.88277329641594E-15 -5.78969196128057E-16
-1.47477403157753E-03 -1.47477403157666E-03
* ORBITAL 1 3
1.14307428042599E-02 -2.30697913923457E-01 6.42235205601796E-01 -2.21273070277661E-16 -2.25558695270678E-14
3.58090738989397E-01 3.58090738989428E-01
* ORBITAL 1 4
-3.15614981668141E-15 -6.92293395527014E-15 1.99016561281388E-14 -1.70998357724828E-15 7.05031588547515E-01
4.70480033047015E-01 -4.70480033046992E-01
* ORBITAL 1 5
-2.19038495903799E-15 9.04388142000737E-15 -1.03551629066084E-15 1.00000000000000E+00 1.23671503530791E-15
8.12703951898577E-16 -7.23406238379176E-16
* ORBITAL 1 6
1.10682607468383E-01 -7.68744948090253E-01 -9.25567474030144E-01 3.14341602647439E-17 1.76989589596791E-14
7.08830475234957E-01 7.08830475234999E-01
* ORBITAL 1 7
-2.86709147678310E-15 1.59521465926748E-14 1.89469784068086E-14 -3.67323561324888E-17 8.47280183665572E-01
-9.92531888322694E-01 9.92531888322665E-01
#OCC
* OCCUPATION NUMBERS
2.00000000000000E+00 1.99833364289666E+00 1.97369703849219E+00 1.97088107561540E+00 1.99872344635079E+00
2.68378067070996E-02 3.15269899378756E-02
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
2.0000 1.9983 1.9737 1.9709 1.9987 0.0268 0.0315
#ONE
* ONE ELECTRON ENERGIES
-2.0239E+01 -1.1819E+00 -7.0113E-01 -5.1843E-01 -4.0818E-01 6.1575E-01 7.1917E-01
#INDEX
* 1234567890
0 i222222
>>EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.10-680-ga1f36c92c
* Darwin Matthews-MacBook-Air-2.local 24.0.0 Darwin Kernel Version 24.0.0: Tue Sep 24 23:36:26 PDT 2024; root:xnu-11215.1.12~1/RELEASE_ARM64_T8103 arm64
* Mon Nov 11 16:31:19 2024
*
#>> 1
#> POTNUC="9.504004751733"/12
#>> 2
#> POTNUC="9.504004751733"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.003204064678"/5
#> SEWARD_ATTRACT="-61.740312627944"/5
#>> 3
#> RASSCF_ITER="4"/8
#> E_RASSCF="-74.932532587584"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.742307446420"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="0.896481418276"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.785916475529"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.110564942747"/2
#>> 4
#> DENS_TT="10.002144216645"/6
#> DENS_A1="5.001072108322"/6
#> DENS_B1="5.001072108322"/6
#> DENS_A2="5.796449521925"/6
#> DENS_B2="4.205694694719"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-5.043687305377"/6
#> EXCHA_B="-4.034053869430"/6
#> CORR_E="-0.338283655887"/6
#> CASDFTE="-75.153317836457"/8
#>> 5
#> GRAD[0]="0.096052939270"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="0.000000000001"/6
#> GRAD[3]="-0.048026469636"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="-0.202099889717"/6
#> GRAD[6]="-0.048026469634"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="0.202099889716"/6
#>> 6
>>EOF
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