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|
&GATEWAY
coord
4
angstrom
C 0.534004 0.000000 0.000000
O -0.676110 0.000000 0.000000
H 1.102430 0.000000 0.920125
H 1.102430 0.000000 -0.920125
basis=6-31G
ricd
group = nosym
&SEWARD
grid input
grid=coarse
end of grid input
End of input
&RASSCF &END
Lumorb
thrs
1.0e-08; 1.0e-06; 1.0e-06;
nActEl
6 0 0
INACTIVE
5
RAS2
6
ciroot
2 2 1
rlxroot
1
&MCPDFT
FUNC=T:PBE
gradient
End of input
&ALASKA
Verbose
show
&SLAPAF
Iterations=150
Thrs=0.0 5.0d-05
End of input
*&MCLR
>>FILE $Project.ScfOrb
#INPORB 2.2
#INFO
* SCF orbitals
0 1 2
22
22
*BC:HOST lucifer PID 21278 DATE Tue Feb 9 10:24:10 2021
#ORB
* ORBITAL 1 1
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3.25784203478006E-18 2.09693330519495E-18 2.15665552118166E-17 -4.65691045769507E-17 9.95852308331487E-01
2.25254546399030E-02 -1.12123377271652E-02 2.36980162209900E-03 -3.79161104977578E-03 4.61085376006000E-18
3.32662163265826E-18 2.79716993296395E-17 8.25443669771091E-18 -2.46690744907384E-04 4.05605057773634E-05
-2.46690744907391E-04 4.05605057772765E-05
* ORBITAL 1 2
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-2.49588256607580E-04 2.70621778491126E-03
* ORBITAL 1 3
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* ORBITAL 1 4
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* ORBITAL 1 5
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* ORBITAL 1 6
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* ORBITAL 1 7
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* ORBITAL 1 8
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* ORBITAL 1 9
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* ORBITAL 1 10
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* ORBITAL 1 11
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* ORBITAL 1 12
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* ORBITAL 1 13
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* ORBITAL 1 14
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3.51450189489579E-01 9.86953559698192E-01
* ORBITAL 1 15
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1.93676616938689E-17 4.74210023168270E-17 -1.97554883372935E-14 9.18938271112285E-14 -4.17412631850701E-02
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5.93493363321660E-01 4.96150448604874E-01
* ORBITAL 1 16
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* ORBITAL 1 17
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5.89980951893216E-18 3.27951772001040E-01 -4.16430726838989E-01 7.98277121871139E-01 -1.34439691076713E+00
-7.98277121873136E-01 1.34439691077083E+00
* ORBITAL 1 18
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2.13865120280442E-17 2.17094002155629E-17 1.28549093534666E-12 -1.88498421613198E-12 -5.09653007992531E-03
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1.76924750438888E-18 -4.74216291734222E-13 6.08590544863242E-13 -6.75905171172673E-01 1.24984737683741E+00
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* ORBITAL 1 19
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-2.14005501081790E-01 3.85903827366859E-01
* ORBITAL 1 20
4.70553195705878E-18 1.00774492642341E-17 1.79276712475832E-16 -1.56756394228295E-17 -1.22405294645258E-16
5.62284832880431E-02 -4.38399602934909E-01 -9.87193476777472E-18 -2.54323129457031E-16 -3.88226403587599E-18
1.49444135523879E-16 -3.14558268531138E-16 3.12969615978427E-17 -1.27494545740677E-16 -9.88712309927768E-01
1.21268739506868E+00 -6.65484257141891E-17 1.57296350042471E-16 3.00697252877983E-17 1.74899928569718E-16
4.09751076143738E-18 -2.03487469792833E-16
* ORBITAL 1 21
5.18859562637294E-16 -7.68009316157042E-15 2.77578197135246E-14 -6.91728886739821E-15 3.79587356652849E-15
3.10460065499499E-17 2.81796176783586E-17 -1.25105788495901E-02 1.50653252833764E+00 -2.77838465349559E-16
7.67355834528354E-15 -1.44247606416006E-14 4.80862421828445E-16 -6.28305350461111E-15 -1.10943275781083E-16
5.14954978065069E-17 8.58598467407460E-01 -1.50097460157769E+00 -4.53968966284564E-01 -4.26504750865637E-01
4.53968966284578E-01 4.26504750865609E-01
* ORBITAL 1 22
-2.59663386576389E-02 -1.92041378083683E-01 -2.22072388292835E+00 2.53756450851666E-01 1.28435807279337E+00
3.56109103048915E-17 -3.88106801224866E-17 -2.86540734843253E-15 1.83219125987125E-14 4.19895058090675E-02
-1.83577309621043E+00 3.83464404860856E+00 -2.98839081523882E-01 1.56921043606324E+00 -8.68160974204917E-17
8.36041323302407E-17 2.93171057232251E-15 -7.88173286402501E-15 1.72289102046959E-01 -3.21009937853468E-02
1.72289102046960E-01 -3.21009937853226E-02
#OCC
* OCCUPATION NUMBERS
2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 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
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
2.0000 2.0000 2.0000 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
#ONE
* ONE ELECTRON ENERGIES
-2.0593E+01 -1.1349E+01 -1.4257E+00 -8.7977E-01 -7.0735E-01 -6.4255E-01 -5.3076E-01 -4.4284E-01 1.2891E-01 2.4746E-01
3.2917E-01 3.7134E-01 7.3500E-01 8.2636E-01 8.5572E-01 9.8339E-01 1.1575E+00 1.1597E+00 1.2391E+00 1.2697E+00
1.3850E+00 1.8943E+00
#INDEX
* 1234567890
0 iiiiiiiiss
1 ssssssssss
2 ss
>>EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-81-g11fa7a1d0
* Darwin Matthews-MacBook-Air-2.local 23.5.0 Darwin Kernel Version 23.5.0: Wed May 1 20:16:51 PDT 2024; root:xnu-10063.121.3~5/RELEASE_ARM64_T8103 arm64
* Sat Aug 24 19:45:17 2024
*
#>> 1
#> POTNUC="31.377307646516"/12
#>> 2
#> POTNUC="31.377307646516"/12
#> SEWARD_MLTPL1X="1.009121310139"/5
#> SEWARD_KINETIC="16.207567973450"/5
#> SEWARD_ATTRACT="-38.629666654621"/5
#>> 3
#> RASSCF_ITER="16"/8
#> E_RASSCF[0]="-113.910250247471"/4
#> E_RASSCF[1]="-113.737506257975"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.966850305868"/2
#> MLTPL__1[1]="0.000000000001"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="-0.281110869495"/2
#> MLTPL__2[1]="-0.000000000000"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="0.181492493987"/2
#> MLTPL__2[4]="0.000000000146"/2
#> MLTPL__2[5]="0.099618375508"/2
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.599772231728"/2
#> MLTPL__1[1]="0.000000000001"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="-0.344751390026"/2
#> MLTPL__2[1]="0.000000000001"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="-1.397678897464"/2
#> MLTPL__2[4]="-0.000000000078"/2
#> MLTPL__2[5]="1.742430287490"/2
#>> 4
#> DENS_TT="15.998197390852"/6
#> DENS_A1="7.999098695426"/6
#> DENS_B1="7.999098695426"/6
#> DENS_A2="9.007354986249"/6
#> DENS_B2="6.990842404603"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-7.727575034717"/6
#> EXCHA_B="-6.361967121632"/6
#> CORR_E="-0.510837690956"/6
#> CASDFTE="-114.297472112958"/8
#> DENS_TT="15.997040429391"/6
#> DENS_A1="7.998520214695"/6
#> DENS_B1="7.998520214695"/6
#> DENS_A2="8.955469857764"/6
#> DENS_B2="7.041570571626"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-7.677732315271"/6
#> EXCHA_B="-6.440796310454"/6
#> CORR_E="-0.509381196386"/6
#> CASDFTE="-114.150345646508"/8
#>> 5
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.966850305868"/2
#> MLTPL__1[1]="0.000000000001"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="-0.281110869495"/2
#> MLTPL__2[1]="-0.000000000000"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.181492493987"/2
#> MLTPL__2[4]="0.000000000146"/2
#> MLTPL__2[5]="0.099618375508"/2
#>> 6
#> GRAD[0]="-0.024884944329"/6
#> GRAD[1]="0.000000000000"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="0.049934293107"/6
#> GRAD[4]="-0.000000000000"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="-0.012524674389"/6
#> GRAD[7]="-0.000000000001"/6
#> GRAD[8]="-0.014918846350"/6
#> GRAD[9]="-0.012524674389"/6
#> GRAD[10]="0.000000000001"/6
#> GRAD[11]="0.014918846350"/6
#>> 7
#>> 8
>>EOF
|
