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|
*-------------------------------------------------------------------------------
* Molecule: hydroxymethyl peroxide
* Basis: ANO-RCC-pVDZ & ANO-RCC.pVTZ
* Symmetry: C1
* Features tested: CD-HF gradients
* Responsible person: R. Lindh 130125
* Comments:
*-------------------------------------------------------------------------------
&Gateway
Coord
8
C 0.598333 0.561243 0.257217
O 1.359452 -0.487639 -0.184364
O -0.741807 0.528580 -0.315317
O -1.367722 -0.538839 0.139503
H 1.022943 1.479368 -0.116684
H 0.458856 0.573398 1.331461
H 0.995452 -1.293448 0.199765
H -2.243750 -0.572210 -0.226502
Basis=ANO-RCC-VDZP
Group=NoSym
RICD
&SEWARD
&SCF
Thres=1.0d-10, 1.0d-4, 1.5d-4, 0.2D-4
&Alaska
Show
&Gateway
Coord
8
C 0.52853945 0.56237327 0.24001130
O 1.16639203 -0.54042029 -0.27495722
O -0.77491144 0.70239821 -0.21585716
O -1.53322475 -0.31779426 0.34308178
H 1.03420114 1.44288115 -0.12499656
H 0.52447047 0.54741396 1.32371290
H 0.92155753 -1.31458981 0.20964651
H -1.78526743 -0.83180923 -0.41556255
Basis=ANO-RCC-VTZP
Group=NoSym
RICD
&SEWARD
&SCF
Thres=1.0d-10, 1.0d-4, 1.5d-4, 0.2D-4
&Alaska
Show
>>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
#> POTNUC="136.569898617591"/12
#>> 2
#> SEWARD_MLTPL1X="1.130685502093"/5
#> SEWARD_KINETIC="75836.251500000013"/5
#> SEWARD_ATTRACT="-2162.153369218512"/5
#> POTNUC="136.569898617591"/12
#> SEWARD_MLTPL1X="1.130685502093"/5
#> SEWARD_KINETIC="16.088985800456"/5
#> SEWARD_ATTRACT="-43.324532853007"/5
#>> 3
#> SCF_ITER="13"/8
#> E_SCF="-264.931854698667"/4
#> MLTPL__0="-0.000000000001"/2
#> MLTPL__1[0]="-0.400798142375"/2
#> MLTPL__1[1]="-0.072154203492"/2
#> MLTPL__1[2]="0.456927872731"/2
#> MLTPL__2[0]="0.742338497596"/2
#> MLTPL__2[1]="2.900565517935"/2
#> MLTPL__2[2]="2.851373770571"/2
#> MLTPL__2[3]="1.425402568958"/2
#> MLTPL__2[4]="0.018262211199"/2
#> MLTPL__2[5]="-2.167741066555"/2
#>> 4
#> GRAD[0]="0.037628405827"/6
#> GRAD[1]="0.009795616174"/6
#> GRAD[2]="0.016968865531"/6
#> GRAD[3]="0.011148729821"/6
#> GRAD[4]="0.011361865303"/6
#> GRAD[5]="-0.014735725417"/6
#> GRAD[6]="-0.053262789679"/6
#> GRAD[7]="-0.064796902879"/6
#> GRAD[8]="0.022508126370"/6
#> GRAD[9]="0.021754902261"/6
#> GRAD[10]="0.067575459553"/6
#> GRAD[11]="-0.038949946989"/6
#> GRAD[12]="0.002269385062"/6
#> GRAD[13]="0.000109236360"/6
#> GRAD[14]="-0.001009404820"/6
#> GRAD[15]="-0.004338397318"/6
#> GRAD[16]="0.000688616081"/6
#> GRAD[17]="-0.000819933665"/6
#> GRAD[18]="-0.009489859953"/6
#> GRAD[19]="-0.012547976093"/6
#> GRAD[20]="0.009725445777"/6
#> GRAD[21]="-0.005710376021"/6
#> GRAD[22]="-0.012185914498"/6
#> GRAD[23]="0.006312573214"/6
#>> 5
#> POTNUC="136.637982912852"/12
#>> 6
#> SEWARD_MLTPL1X="0.998794807238"/5
#> SEWARD_KINETIC="75836.251500000013"/5
#> SEWARD_ATTRACT="-2162.314009009074"/5
#> POTNUC="136.637982912852"/12
#> SEWARD_MLTPL1X="0.998794807238"/5
#> SEWARD_KINETIC="16.088985800456"/5
#> SEWARD_ATTRACT="-43.485172050112"/5
#>> 7
#> SCF_ITER="20"/8
#> E_SCF="-264.970086461430"/4
#> MLTPL__0="-0.000000000011"/2
#> MLTPL__1[0]="0.060143622701"/2
#> MLTPL__1[1]="-0.469307611704"/2
#> MLTPL__1[2]="0.203218380411"/2
#> MLTPL__2[0]="-2.657766518506"/2
#> MLTPL__2[1]="3.714985612815"/2
#> MLTPL__2[2]="4.315543650476"/2
#> MLTPL__2[3]="3.500732718840"/2
#> MLTPL__2[4]="0.376038145350"/2
#> MLTPL__2[5]="-0.842966200333"/2
#>> 8
#> GRAD[0]="-0.000386621935"/6
#> GRAD[1]="-0.001698517069"/6
#> GRAD[2]="-0.000532767822"/6
#> GRAD[3]="0.001587899311"/6
#> GRAD[4]="0.005911176258"/6
#> GRAD[5]="-0.003283106886"/6
#> GRAD[6]="0.001614900949"/6
#> GRAD[7]="0.002787894340"/6
#> GRAD[8]="-0.001502046484"/6
#> GRAD[9]="0.000656076587"/6
#> GRAD[10]="0.002529712575"/6
#> GRAD[11]="0.008402427000"/6
#> GRAD[12]="0.000226154080"/6
#> GRAD[13]="0.000441787106"/6
#> GRAD[14]="-0.000087516182"/6
#> GRAD[15]="0.000109753888"/6
#> GRAD[16]="0.000141866465"/6
#> GRAD[17]="0.000586620561"/6
#> GRAD[18]="-0.001704516071"/6
#> GRAD[19]="-0.005292955700"/6
#> GRAD[20]="0.003403863875"/6
#> GRAD[21]="-0.002103646810"/6
#> GRAD[22]="-0.004820963975"/6
#> GRAD[23]="-0.006987474061"/6
>>EOF
|
