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=4 NPRT=2
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ISTSYM=1 FORS=.TRUE. 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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$END
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--- OPTIMIZED MCSCF MO-S --- GENERATED AT Wed Jul 9 17:35:49 2014
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H2O
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E(MCSCF)= -17.0516365031, E(NUC)= 6.9807632466
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$VEC
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1 1 8.57619597E-01-6.90829851E-03-1.05123411E-01 0.00000000E+00 0.00000000E+00
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1 2 1.28903734E-01 0.00000000E+00 0.00000000E+00-4.45301130E-02 0.00000000E+00
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1 3 0.00000000E+00-2.15407032E-02-2.67284808E-04 1.41079198E-03-1.14350717E-03
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1 4 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.33109339E-03 2.64908548E-03
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1 5 1.68200790E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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1 6 0.00000000E+00-1.68007579E-03 0.00000000E+00-1.88206849E-03 0.00000000E+00
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1 7 4.13612670E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.54326818E-01
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1 8 4.42985220E-02-8.59711814E-04 0.00000000E+00 2.61638415E-02-1.57005831E-02
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1 9 0.00000000E+00 1.19368570E-02-8.28981781E-03-3.54078414E-03 4.36537978E-03
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1 10-8.24595637E-04 0.00000000E+00 0.00000000E+00-5.19437296E-03 1.54326818E-01
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1 11 4.42985220E-02-8.59711814E-04 0.00000000E+00-2.61638415E-02-1.57005831E-02
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1 12 0.00000000E+00-1.19368570E-02-8.28981781E-03-3.54078414E-03 4.36537978E-03
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2 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.59245574E-01
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|
|
52 13 0.00000000E+00-3.01631465E-01-1.04963254E-01 0.00000000E+00
|
|
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 1.30213431E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
53 5 0.00000000E+00-9.74018228E-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 8.72381204E-01 0.00000000E+00
|
|
53 8 0.00000000E+00 0.00000000E+00 5.83755792E-01 0.00000000E+00 0.00000000E+00
|
|
53 9 9.87810110E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
53 10 0.00000000E+00 3.25393169E-01-3.30443229E-01 0.00000000E+00 0.00000000E+00
|
|
53 11 0.00000000E+00 0.00000000E+00-5.83755792E-01 0.00000000E+00 0.00000000E+00
|
|
53 12-9.87810110E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
53 13 0.00000000E+00 3.25393169E-01 3.30443229E-01 0.00000000E+00
|
|
54 1 2.68951201E-01-2.68768624E-01 2.69932892E-01 0.00000000E+00 0.00000000E+00
|
|
54 2-5.42384408E-01 0.00000000E+00 0.00000000E+00 5.29078960E-01 0.00000000E+00
|
|
54 3 0.00000000E+00 9.63884561E-01-6.73834809E-01-5.91552017E-01 1.26538683E+00
|
|
54 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.47142464E-01 2.46745063E-01
|
|
54 5-1.09388753E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
54 6 0.00000000E+00 3.86139441E-01 0.00000000E+00-4.21541832E-01 0.00000000E+00
|
|
54 7-9.65185909E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.62714587E-01
|
|
54 8-7.94756582E-02 2.06905218E-02 0.00000000E+00-3.73463259E-01-3.34669380E-01
|
|
54 9 0.00000000E+00-5.85949729E-03-9.27437918E-02 3.43249257E-02-2.36982989E-01
|
|
54 10 2.02658063E-01 0.00000000E+00 0.00000000E+00-2.16946020E-01-3.62714587E-01
|
|
54 11-7.94756582E-02 2.06905218E-02 0.00000000E+00 3.73463259E-01-3.34669380E-01
|
|
54 12 0.00000000E+00 5.85949729E-03-9.27437918E-02 3.43249257E-02-2.36982989E-01
|
|
54 13 2.02658063E-01 0.00000000E+00 0.00000000E+00 2.16946020E-01
|
|
55 1-4.59240852E-01-1.47298527E-01 2.42899814E+00 0.00000000E+00 0.00000000E+00
|
|
55 2-3.55013714E-01 0.00000000E+00 0.00000000E+00 5.16956102E-01 0.00000000E+00
|
|
55 3 0.00000000E+00 4.24514867E-01-8.30202620E-01 1.52267820E+00-6.92475584E-01
|
|
55 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.17374267E-01-1.02962094E+00
|
|
55 5 3.12246673E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
55 6 0.00000000E+00-5.38262070E-01 0.00000000E+00-1.23881346E-01 0.00000000E+00
|
|
55 7 8.46035693E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00-8.66665879E-01
|
|
55 8-5.56584927E-01 2.90044959E-02 0.00000000E+00 2.17127884E-02 5.61323741E-01
|
|
55 9 0.00000000E+00-1.23447541E-01 1.21591976E-01-5.12882804E-02 3.12522841E-01
|
|
55 10-2.61234561E-01 0.00000000E+00 0.00000000E+00-5.74839401E-02-8.66665879E-01
|
|
55 11-5.56584927E-01 2.90044959E-02 0.00000000E+00-2.17127884E-02 5.61323741E-01
|
|
55 12 0.00000000E+00 1.23447541E-01 1.21591976E-01-5.12882804E-02 3.12522841E-01
|
|
55 13-2.61234561E-01 0.00000000E+00 0.00000000E+00 5.74839401E-02
|
|
56 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-8.21522240E-01
|
|
56 2 0.00000000E+00 0.00000000E+00 1.46202052E+00 0.00000000E+00 0.00000000E+00
|
|
56 3 1.79569208E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
56 4 0.00000000E+00 0.00000000E+00 2.09500644E+00 0.00000000E+00 0.00000000E+00
|
|
56 5 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.39524328E-01 0.00000000E+00
|
|
56 6-3.45727580E-01 0.00000000E+00-4.85424937E-01 0.00000000E+00 0.00000000E+00
|
|
56 7 0.00000000E+00 0.00000000E+00 9.49267159E-01 0.00000000E+00 1.51639987E+00
|
|
56 8 1.20418423E+00 3.31842468E-02 0.00000000E+00 7.13539735E-01-2.47084947E-01
|
|
56 9 0.00000000E+00 2.47340778E-01-3.17563208E-01 1.13111733E-01 1.30941096E-01
|
|
56 10-2.44052830E-01 0.00000000E+00 0.00000000E+00 1.04483181E-01-1.51639987E+00
|
|
56 11-1.20418423E+00-3.31842468E-02 0.00000000E+00 7.13539735E-01 2.47084947E-01
|
|
56 12 0.00000000E+00 2.47340778E-01 3.17563208E-01-1.13111733E-01-1.30941096E-01
|
|
56 13 2.44052830E-01 0.00000000E+00 0.00000000E+00 1.04483181E-01
|
|
57 1 7.68898536E+00-2.45330712E+00-5.37378130E+00 0.00000000E+00 0.00000000E+00
|
|
57 2 3.79051036E-02 0.00000000E+00 0.00000000E+00-7.56183004E-01 0.00000000E+00
|
|
57 3 0.00000000E+00 1.27462457E+00-3.04775297E-01 4.10913403E-01-1.06138106E-01
|
|
57 4 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.55328362E-01 1.63513253E-01
|
|
57 5 9.18151094E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
57 6 0.00000000E+00-1.96995563E-01 0.00000000E+00-1.81970057E-01 0.00000000E+00
|
|
57 7 4.46267339E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.22846464E-01
|
|
57 8 6.45245729E-01-2.84038840E-02 0.00000000E+00-7.98024949E-01 7.07577915E-01
|
|
57 9 0.00000000E+00 2.76549617E-01-1.09304363E-01 2.68268168E-01-1.85946135E-01
|
|
57 10-8.23220323E-02 0.00000000E+00 0.00000000E+00 4.38296239E-01-9.22846464E-01
|
|
57 11 6.45245729E-01-2.84038840E-02 0.00000000E+00 7.98024949E-01 7.07577915E-01
|
|
57 12 0.00000000E+00-2.76549617E-01-1.09304363E-01 2.68268168E-01-1.85946135E-01
|
|
57 13-8.23220323E-02 0.00000000E+00 0.00000000E+00-4.38296239E-01
|
|
$END
|
|
POPULATION ANALYSIS
|
|
O 6.26145 -0.26145 5.97650 0.02350
|
|
H 0.86928 0.13072 1.01175 -0.01175
|
|
H 0.86928 0.13072 1.01175 -0.01175
|
|
MOMENTS AT POINT 1 X,Y,Z= 0.000000 0.000000 0.123987
|
|
DIPOLE 0.000000 0.000000 1.920856
|