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111 changes: 111 additions & 0 deletions 12546/Question/STO-3G/mol.GssOrb
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#INPORB 2.2
#INFO
*Guess orbitals
0 1 0
17
17
*BC:HOST pilogin3.pi.sjtu.edu.cn PID 2800702 DATE Mon Mar 11 12:36:32 2024
#ORB
* ORBITAL 1 1
2.23602846726880E-04 1.73283144734456E-03 2.05928274931219E-03 -1.14038720128021E-04 -1.21448380534752E-16
8.60748981423299E-04 7.23137027275113E-01 1.26511569544902E-02 -4.55269201472674E-05 -1.59484301663525E-16
1.09480839204334E-05 1.12596474130171E-03 6.84204400478259E-01 1.19690228355809E-02 5.21841144912363E-05
-1.81645409113251E-17 -1.48976585163109E-05
* ORBITAL 1 2
2.37811037256278E-06 3.67906494698758E-04 3.71974294501019E-04 -1.59731843103790E-03 1.15452949297034E-16
3.39408719253064E-04 -6.84255807345335E-01 -1.19002074505176E-02 -1.56993312447552E-05 -1.74109945722442E-17
-2.03888894149311E-06 -9.55920239879020E-04 7.23192761489094E-01 1.25731105153169E-02 -1.00646008373531E-05
2.63405962110575E-18 -1.25660418769575E-05
* ORBITAL 1 3
3.28851500115157E-03 9.93461628517378E-01 2.11478080277765E-02 -3.44308039937797E-05 -4.43897678179825E-18
5.22924203160299E-05 -3.52039648135591E-03 3.87245970669186E-03 -2.51049044483431E-03 -5.22437339878128E-17
-9.46659300626300E-04 7.27154350796002E-04 -5.03314497318103E-03 5.85339209660932E-03 3.31975033202945E-03
7.57489515828540E-17 -2.24637386607215E-03
* ORBITAL 1 4
8.19581381299476E-02 -1.44324472613213E-01 3.14184315467526E-01 1.83047228206522E-02 8.27601002976256E-18
6.46659871716670E-02 -1.65771852249049E-01 5.62694535777148E-01 -6.73362764547451E-02 -1.16906926339049E-16
1.51901531987396E-02 1.44002740733536E-01 -1.26941457676794E-01 4.30910450512332E-01 6.95856538788915E-02
1.61653491602312E-16 -2.88597990387077E-02
* ORBITAL 1 5
2.11109850305779E-02 -4.57407209537030E-02 9.37444243739945E-02 -1.92326902997347E-01 1.26462514225589E-17
2.83727936367634E-02 1.49337868070944E-01 -5.37768593381286E-01 7.52834265422752E-04 -1.16026707915422E-16
-1.67269674463958E-02 -1.19120435071187E-01 -1.87515234502661E-01 6.73081045490520E-01 2.86659075975373E-02
1.91962899319781E-16 -4.79688705356748E-02
* ORBITAL 1 6
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2.49132432839619E-01 -3.57892646614502E-02 1.48483278713729E-01 1.64674076925497E-01 -5.60099514957008E-16
3.42826389253828E-01 1.89584404008259E-01 -7.12555263599242E-02 3.04206120691561E-01 -7.36839592776333E-02
-3.73291763831951E-16 1.91616298297514E-01
* ORBITAL 1 7
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2.24749657843341E-01 6.43588241119665E-02 -3.13794801071851E-01 -4.20313147227439E-01 -1.09841953152442E-16
3.09996508575140E-01 1.11513080879657E-01 6.68661553004009E-02 -3.39723845681975E-01 5.76589124387244E-01
-5.49267532083472E-16 -8.59714975550388E-02
* ORBITAL 1 8
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-3.05486507290053E-15 4.78126081744366E-01
* ORBITAL 1 9
-9.39387697521569E-16 1.35300429188912E-16 -1.62845666162315E-17 4.16742499810287E-16 3.62491070990558E-01
8.93107936923407E-16 7.38844718642453E-17 -1.03403896326265E-16 -1.59166365523409E-15 5.09798815969699E-01
-1.36119383580303E-15 -3.26002543757479E-16 -2.22273848229697E-16 2.67010547466482E-16 -3.49941082625064E-17
6.64425864192666E-01 1.95562002034143E-15
* ORBITAL 1 10
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1.74526295694431E-01 -5.14873965961991E-02 2.73850238385112E-01 4.88291992275959E-01 -3.35535080675690E-15
-4.52896652997861E-01 -1.88685683093086E-01 1.10468482026628E-02 -8.67982999294433E-02 5.28382579485635E-01
2.56874402935584E-15 -1.83372548078705E-01
* ORBITAL 1 11
2.43444894153984E-16 1.50355361677450E-16 4.44191168940065E-16 1.64623329189747E-16 6.62438345948723E-03
-5.07932904069052E-16 3.23787437461607E-16 -9.64461292957017E-16 -2.91621870812678E-15 -7.98399514649513E-01
1.18308830498964E-15 7.25867116674766E-16 -1.87219914329189E-16 -5.89216369189999E-17 -2.59327406870287E-15
6.07379863472915E-01 7.08946684053906E-16
* ORBITAL 1 12
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1.50077526624266E-01 7.57752293540449E-02 3.71420313234453E-03 -1.13854848013701E-02 3.76592484750160E-01
4.70382475229127E-16 7.60893551090704E-01
* ORBITAL 1 13
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3.87243817016155E-16 -4.76709012966949E-17 1.34135871847118E-16 -1.86296665261050E-16 3.60275185116629E-01
-1.70403554486996E-16 4.97733738990856E-17 6.88118987355594E-17 -4.15870276541979E-16 -2.15100898484320E-16
4.88880278738409E-01 2.45597665883324E-16
* ORBITAL 1 14
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1.01850817594244E-01 1.25167412038527E-01 -8.30771013058593E-01 2.09991996136958E-01 1.69815838287629E-17
-6.78966642928984E-01 1.15091740790473E+00 1.04742529983877E-02 -5.80191681382562E-02 -9.34272806894553E-02
-7.71020907708551E-17 -6.08684373683255E-02
* ORBITAL 1 15
-9.22208853337392E-02 -1.55857447996064E-01 9.14664938336237E-01 7.00332047326600E-01 -5.43000570867436E-17
5.45530718520822E-01 7.73546757333409E-02 -5.11353669521073E-01 6.91231975615142E-01 -2.38500563936268E-17
4.15676849091316E-01 -3.41781653025940E-01 3.25614936277578E-02 -2.01129032449491E-01 -3.14830987075428E-01
1.40988414929279E-16 -6.96529618268124E-02
* ORBITAL 1 16
8.19934437052057E-01 1.66724413746307E-01 -1.11566095480781E+00 8.48704693668167E-01 -5.85613755142735E-17
2.10185464499926E-01 1.34179228943250E-02 -1.14694370229635E-01 5.50555669396014E-02 -2.86388446512750E-17
6.51058851818051E-02 1.25386835826192E-02 -9.75425562231344E-02 7.27215540188916E-01 4.64226617776122E-01
2.11959415844407E-16 -4.94694099676190E-01
* ORBITAL 1 17
-9.18929248396838E-01 -3.11523765661728E-02 1.52393755604235E-01 6.87373277866865E-01 -1.88229010076701E-16
-1.08823719819918E+00 1.75527500614504E-02 -1.26206435600444E-01 4.35999620386367E-02 6.87800525041193E-17
2.15900408214216E-01 1.92875105472234E-02 -7.68674897268880E-02 6.32149171890610E-01 4.92017044462329E-01
1.05281037440421E-16 -2.06323030661013E-01
#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 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
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
2.0000 2.0000 2.0000 2.0000 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
#ONE
* ONE ELECTRON ENERGIES
-2.0679E+01 -2.0678E+01 -1.1334E+01 -1.6711E+00 -1.4290E+00 -9.2060E-01 -7.3805E-01 -7.2761E-01 -6.9094E-01 -6.3463E-01
-6.1165E-01 -5.7775E-01 -3.5525E-01 -2.3841E-01 -2.1419E-01 -1.6721E-01 -1.5426E-01
#INDEX
* 1234567890
0 iiiiiiiiii
1 iisssss
114 changes: 114 additions & 0 deletions 12546/Question/STO-3G/mol.RasOrb
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#INPORB 2.2
#INFO
* RASSCF canonical orbitals for CASPT2
0 1 0
17
17
*BC:HOST pilogin3.pi.sjtu.edu.cn PID 2800702 DATE Mon Mar 11 12:36:32 2024
#EXTRAS
* ACTIVE TWO-EL ENERGY
0.000000000000E+00
#ORB
* ORBITAL 1 1
2.79044727510023E-04 4.99705665800117E-04 -4.91007114073105E-03 -4.52258539100235E-03 -5.07600061953917E-17
-1.68190224897136E-03 9.94088210850417E-01 2.67644642716992E-02 -3.93738800817364E-03 2.73518470709942E-17
1.97020240455172E-03 -5.80977545307423E-03 7.75774609281783E-04 2.31006893179104E-04 4.17012469853158E-04
4.24194236770355E-17 4.66538913516106E-04
* ORBITAL 1 2
1.63820158196146E-04 5.23742138659111E-04 -7.54097961708564E-03 5.42551565974000E-03 -8.36422593317077E-18
-3.77743808419224E-03 -8.49668263859481E-04 2.63342872127662E-04 -3.01781818337110E-04 -3.76491572707502E-17
4.50275509006555E-04 -1.03326717814653E-04 9.94216394102561E-01 2.64609190445711E-02 4.95882029139587E-03
-6.01587019787013E-17 -3.29535530037315E-03
* ORBITAL 1 3
-6.53771119757045E-03 9.92725695601964E-01 3.18165471652620E-02 -1.76517872568397E-04 -4.95515878364944E-18
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7.04690103120574E-17 7.06318101013175E-04
* ORBITAL 1 4
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* ORBITAL 1 5
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-2.70699941068104E-17 7.45235172995072E-02
* ORBITAL 1 6
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-3.63364073822094E-17 -1.15095859266730E-01
* ORBITAL 1 7
-2.68154561820663E-01 -1.04559931029564E-02 5.40994739980340E-02 2.85250597393095E-01 9.53687115223038E-17
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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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7.18002165234772E-01 1.18749383835573E-16
* ORBITAL 1 14
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3.86396163982753E-17 2.88950106279019E-02
* ORBITAL 1 15
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* ORBITAL 1 16
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* ORBITAL 1 17
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3.45201005894107E-01 -1.38412536004454E-01 -1.12436226885312E-01 8.62572480501959E-01 7.33663997034156E-01
1.49241352433949E-16 -5.14472205898364E-01
#OCC
* OCCUPATION NUMBERS
1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
1.00000000000000E+00 1.00000000000000E+00
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
#ONE
* ONE ELECTRON ENERGIES
-2.0324E+01 -2.0274E+01 -1.1184E+01 -1.4004E+00 -1.2954E+00 -8.1003E-01 -6.3946E-01 -5.9955E-01 -5.4945E-01 -4.7449E-01
-3.6486E-01 -3.6093E-01 3.0736E-01 5.6783E-01 6.7550E-01 7.3085E-01 9.7453E-01
#INDEX
* 1234567890
0 iiiiiiiiii
1 iisssss
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