mirror of https://github.com/QMCPACK/qmcpack.git
848 lines
61 KiB
Plaintext
Executable File
848 lines
61 KiB
Plaintext
Executable File
$CONTRL SCFTYP=NONE CITYP=GUGA RUNTYP=ENERGY MULT=1
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ISPHER=1 EXETYP=RUN COORD=UNIQUE MAXIT=200 ECP=READ $END
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$SYSTEM MEMORY=150000000 $END
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$SCF DIRSCF=.TRUE. $END
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$GUESS GUESS=MOREAD NORB=57 PRTMO=.T. $END
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$CIDRT GROUP=C2v NFZC=0 NDOC=4 NALP=0 NVAL=30 NPRT=2
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ISTSYM=1 IEXCIT=2 MXNINT= 500000 $END
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$GUGDIA PRTTOL=0.001 CVGTOL=1.0E-5 ITERMX=1000 $END
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$ECP
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O-QMC GEN 2 1
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3
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6.00000000 1 9.29793903
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55.78763416 3 8.86492204
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-38.81978498 2 8.62925665
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1
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38.41914135 2 8.71924452
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H-QMC GEN 0 0
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3
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1.00000000 1 4.47692410
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4.47692410 3 2.97636451
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-4.32112340 2 3.01841596
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H-QMC
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$END
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$DATA
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H2O
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CNV 2
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O 8.0 0.0000000000 0.0000000000 0.0000000000
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S 9
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1 0.1253460000 0.05574100
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2 0.2680220000 0.30484800
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3 0.5730980000 0.45375200
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4 1.2254290000 0.29592600
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5 2.6202770000 0.01956700
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6 5.6028180000 -0.12862700
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7 11.9802450000 0.01202400
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8 25.6168010000 0.00040700
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9 54.7752160000 -0.00007600
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S 1
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1 1.6866330000 1.00000000
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S 1
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1 0.2379970000 1.00000000
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P 9
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1 0.0835980000 0.04495800
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2 0.1670170000 0.15017500
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3 0.3336730000 0.25599900
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4 0.6666270000 0.28187900
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5 1.3318160000 0.24283500
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6 2.6607610000 0.16113400
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7 5.3157850000 0.08230800
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8 10.6201080000 0.03989900
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9 21.2173180000 0.00467900
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P 1
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1 0.1846960000 1.00000000
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P 1
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1 0.6006210000 1.00000000
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D 1
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1 0.6693400000 1.00000000
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D 1
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1 2.4042780000 1.00000000
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F 1
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1 1.4231040000 1.00000000
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H 1.0 0.0000000000 0.7571600000 0.5862600000
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s 6 1.00
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1 6.359201 -0.004943
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2 3.546637 0.049579
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3 1.493442 0.037176
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4 0.551948 0.287908
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5 0.207203 0.009543
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6 0.079234 0.770084
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s 6 1.00
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1 6.359201 -0.016672
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2 3.546637 -0.005774
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3 1.493442 -0.227982
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4 0.551948 -0.285652
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5 0.207203 -1.071579
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6 0.079234 1.423767
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s 6 1.00
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1 6.359201 -0.018886
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2 3.546637 -0.058854
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3 1.493442 -0.556988
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4 0.551948 -1.084022
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5 0.207203 2.721525
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6 0.079234 -1.458091
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s 1 1.00
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1 0.102700 1.000000
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p 1 1.00
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1 1.407000 1.000000
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p 1 1.00
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1 0.388000 1.000000
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d 1 1.00
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1 1.057000 1.000000
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$END
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--- OPEN SHELL ORBITALS --- GENERATED AT Wed Jul 9 17:35:43 2014
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H2O
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E(ROHF)= -16.9600590022, E(NUC)= 6.9807632466, 10 ITERS
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$VEC
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53 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
53 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
53 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
53 4 1.30240363E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
53 5 0.00000000E+00-9.72626808E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
53 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
53 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.74345341E-01 0.00000000E+00
|
|
53 8 0.00000000E+00 0.00000000E+00 5.84501743E-01 0.00000000E+00 0.00000000E+00
|
|
53 9 9.86660997E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
53 10 0.00000000E+00 3.26063135E-01-3.30798977E-01 0.00000000E+00 0.00000000E+00
|
|
53 11 0.00000000E+00 0.00000000E+00-5.84501743E-01 0.00000000E+00 0.00000000E+00
|
|
53 12-9.86660997E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
53 13 0.00000000E+00 3.26063135E-01 3.30798977E-01 0.00000000E+00
|
|
54 1 1.24212106E-01-2.85907333E-01 2.91563575E-01 0.00000000E+00 0.00000000E+00
|
|
54 2-4.89214932E-01 0.00000000E+00 0.00000000E+00 4.97394048E-01 0.00000000E+00
|
|
54 3 0.00000000E+00 8.58393912E-01-6.50116284E-01-6.06107092E-01 1.25622338E+00
|
|
54 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.63124520E-01 2.28442051E-01
|
|
54 5-1.09156657E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
54 6 0.00000000E+00 3.99781856E-01 0.00000000E+00-4.03297209E-01 0.00000000E+00
|
|
54 7-1.33066435E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.93932782E-01
|
|
54 8-6.07109714E-02 2.06975435E-02 0.00000000E+00-3.35584195E-01-3.65377544E-01
|
|
54 9 0.00000000E+00-1.82733563E-04-1.01131194E-01 2.68496047E-02-2.32310259E-01
|
|
54 10 2.05460654E-01 0.00000000E+00 0.00000000E+00-2.29770662E-01-2.93932782E-01
|
|
54 11-6.07109714E-02 2.06975435E-02 0.00000000E+00 3.35584195E-01-3.65377544E-01
|
|
54 12 0.00000000E+00 1.82733563E-04-1.01131194E-01 2.68496047E-02-2.32310259E-01
|
|
54 13 2.05460654E-01 0.00000000E+00 0.00000000E+00 2.29770662E-01
|
|
55 1-4.66411729E-01-1.48683989E-01 2.42845418E+00 0.00000000E+00 0.00000000E+00
|
|
55 2-3.71786382E-01 0.00000000E+00 0.00000000E+00 5.23488051E-01 0.00000000E+00
|
|
55 3 0.00000000E+00 4.30349661E-01-8.29475249E-01 1.52122628E+00-6.91751031E-01
|
|
55 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.18090694E-01-1.03001346E+00
|
|
55 5 3.11922771E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
55 6 0.00000000E+00-5.37707426E-01 0.00000000E+00-1.23314693E-01 0.00000000E+00
|
|
55 7 8.44724907E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00-8.61046052E-01
|
|
55 8-5.54913657E-01 2.89362369E-02 0.00000000E+00 2.29530454E-02 5.60109780E-01
|
|
55 9 0.00000000E+00-1.23342087E-01 1.21883046E-01-5.15234353E-02 3.12380846E-01
|
|
55 10-2.60857410E-01 0.00000000E+00 0.00000000E+00-5.78208578E-02-8.61046052E-01
|
|
55 11-5.54913657E-01 2.89362369E-02 0.00000000E+00-2.29530454E-02 5.60109780E-01
|
|
55 12 0.00000000E+00 1.23342087E-01 1.21883046E-01-5.15234353E-02 3.12380846E-01
|
|
55 13-2.60857410E-01 0.00000000E+00 0.00000000E+00 5.78208578E-02
|
|
56 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-8.21034828E-01
|
|
56 2 0.00000000E+00 0.00000000E+00 1.45151222E+00 0.00000000E+00 0.00000000E+00
|
|
56 3 1.41736086E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
56 4 0.00000000E+00 0.00000000E+00 1.73022919E+00 0.00000000E+00 0.00000000E+00
|
|
56 5 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.16679388E+00 0.00000000E+00
|
|
56 6-2.18709971E-01 0.00000000E+00-3.56578011E-01 0.00000000E+00 0.00000000E+00
|
|
56 7 0.00000000E+00 0.00000000E+00 6.50008228E-01 0.00000000E+00 1.18064362E+00
|
|
56 8 1.05280682E+00 3.13058102E-02 0.00000000E+00 4.67717874E-01-1.51933170E-01
|
|
56 9 0.00000000E+00 1.90530710E-01-3.04148250E-01 1.42425799E-01 2.76602508E-02
|
|
56 10-1.70086050E-01 0.00000000E+00 0.00000000E+00 1.34530004E-01-1.18064362E+00
|
|
56 11-1.05280682E+00-3.13058102E-02 0.00000000E+00 4.67717874E-01 1.51933170E-01
|
|
56 12 0.00000000E+00 1.90530710E-01 3.04148250E-01-1.42425799E-01-2.76602508E-02
|
|
56 13 1.70086050E-01 0.00000000E+00 0.00000000E+00 1.34530004E-01
|
|
57 1 7.59582718E+00-2.47948681E+00-5.29239253E+00 0.00000000E+00 0.00000000E+00
|
|
57 2 9.23558317E-02 0.00000000E+00 0.00000000E+00-7.85165885E-01 0.00000000E+00
|
|
57 3 0.00000000E+00 1.22258245E+00-3.00686343E-01 4.04619987E-01-1.03933645E-01
|
|
57 4 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.44081133E-01 1.62303345E-01
|
|
57 5 8.17777890E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
57 6 0.00000000E+00-1.92492074E-01 0.00000000E+00-1.80934530E-01 0.00000000E+00
|
|
57 7 4.39189748E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.00581575E-01
|
|
57 8 6.42306159E-01-2.74188575E-02 0.00000000E+00-7.87437793E-01 6.93740755E-01
|
|
57 9 0.00000000E+00 2.76080220E-01-1.14118384E-01 2.65321289E-01-1.84864540E-01
|
|
57 10-8.04567483E-02 0.00000000E+00 0.00000000E+00 4.31949028E-01-9.00581575E-01
|
|
57 11 6.42306159E-01-2.74188575E-02 0.00000000E+00 7.87437793E-01 6.93740755E-01
|
|
57 12 0.00000000E+00-2.76080220E-01-1.14118384E-01 2.65321289E-01-1.84864540E-01
|
|
57 13-8.04567483E-02 0.00000000E+00 0.00000000E+00-4.31949028E-01
|
|
$END
|
|
POPULATION ANALYSIS
|
|
O 6.30997 -0.30997 6.00147 -0.00147
|
|
H 0.84501 0.15499 0.99927 0.00073
|
|
H 0.84501 0.15499 0.99927 0.00073
|
|
MOMENTS AT POINT 1 X,Y,Z= 0.000000 0.000000 0.123987
|
|
DIPOLE 0.000000 0.000000 2.013088
|