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This commit is contained in:
Emmanuel Giner 2019-04-02 18:20:10 +02:00
commit c05a355335
1169 changed files with 2139440 additions and 50 deletions
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49
Big_data/Mixed_core/produce_data_DFT.py Executable file
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#!/usr/bin/env python2
import sys
basis = sys.argv[1]
filecc = "data_CC_"+basis+"_g09"
fileLDA = "data_LDA_"+basis
filePBE = "data_PBE_"+basis
cc = []
LDA_ful = []
LDA_val = []
PBE_ful = []
PBE_val = []
system = []
with open(filecc, "r") as fp:
for line in fp:
a=line.split()
system.append(a[0])
b = a[1].replace("D","E")
cc.append(float(b))
with open(fileLDA, "r") as fp:
for line in fp:
a=line.split()
LDA_ful.append(float(a[1]))
LDA_val.append(float(a[2]))
with open(filePBE, "r") as fp:
for line in fp:
a=line.split()
PBE_ful.append(float(a[1]))
PBE_val.append(float(a[2]))
file_output_cc = open("data_CC_"+basis,"w+")
file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
icount = 0
for e in cc:
file_output_cc.write(system[icount]+' '+str(e) +'\n')
file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n')
file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
icount += 1

12
Big_data/Mixed_core/script.sh Executable file
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@ -0,0 +1,12 @@
atom=$1
mol=${atom}2
file=$2
Eatom=`grep -w "${atom}" $file | cut -d "-" -f 2`
Emol=` grep -w "${mol}" $file | cut -d "-" -f 2`
Eatom=-${Eatom}
Emol=-${Emol}
echo $Eatom $Emol
de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
echo $de

68
Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz Normal file
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@ -0,0 +1,68 @@
Be -14.6585367019
BeH -15.2341631887
C -37.8199644218
C2H2 -77.2536034648
C2H4 -78.5063388768
C2H6 -79.7420475112
CH -38.4469477581
CH2_1A1 -39.0957974576
CH2_3B1 -39.1111682586
CH3 -39.7931657917
CH3Cl -499.848610192
CH4 -40.4701938959
CN -92.6383412936
CO -113.219990032
CO2 -188.414953203
CS -435.979479227
Cl -459.923990294
Cl2 -919.920802819
ClF -559.638071765
ClO -534.99896492
F -99.6401033297
F2 -199.326292716
H -0.49927840342
H2CO -114.393359656
H2O -76.3495228696
H2O2 -151.400630931
H2S -399.179266256
H3COH -115.60443958
H3CSH -438.446712252
HCN -93.3427418007
HCO -113.745130228
HCl -460.585661739
HF -100.349637421
HOCl -535.660737039
Li -7.4690972535
Li2 -14.9761774069
LiF -107.315966549
LiH -8.0566869146
Mg -199.897883157
N -54.5486101657
N2 -109.439416962
N2H4 -111.753525346
NH -55.171320476
NH2 -55.8210126465
NH3 -56.4976254753
NO -129.77628011
Na -162.101631346
Na2 -324.22916976
NaCl -622.172648605
O -75.0012773026
O2 -150.177725434
OH -75.6599267096
P -341.073399372
P2 -682.307856357
PH2 -342.302904125
PH3 -342.936477625
S -397.903573527
S2 -795.946851978
SO -473.066976568
SO2 -548.225397742
Si -289.186543405
Si2 -578.477954327
Si2H6 -582.183474712
SiH2_1A1 -290.414511034
SiH2_3B1 -290.382489173
SiH3 -291.031621264
SiH4 -291.680851173
SiO -364.458391562

68
Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz Normal file
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@ -0,0 +1,68 @@
Be -14.6585367019
BeH -15.2341631887
C -37.7787255617
C2H2 -77.1739887089
C2H4 -78.4268831456
C2H6 -79.6630001365
CH -38.4065167259
CH2_1A1 -39.0558719121
CH2_3B1 -39.0709621898
CH3 -39.7534788833
CH3Cl -499.542510012
CH4 -40.4308451649
CN -92.557074026
CO -113.138175139
CO2 -188.292464324
CS -435.675786109
Cl -459.656784342
Cl2 -919.387152184
ClF -559.329624267
ClO -534.690547417
F -99.5980833837
F2 -199.242631713
H -0.49927840342
H2CO -114.312315141
H2O -76.3081569932
H2O2 -151.317714117
H2S -398.916836635
H3COH -115.523652729
H3CSH -438.144524263
HCN -93.2619836772
HCO -113.66367518
HCl -460.319359559
HF -100.307849803
HOCl -535.352681707
Li -7.4690972535
Li2 -14.9761774069
LiF -107.274265245
LiH -8.0566869146
Mg -199.856082685
N -54.5063334836
N2 -109.357413837
N2H4 -111.67224306
NH -55.129840677
NH2 -55.7801325405
NH3 -56.4571223616
NO -129.69367951
Na -162.059382352
Na2 -324.144663085
NaCl -621.863962383
O -74.9590360848
O2 -150.094389957
OH -75.6182614555
P -340.811890045
P2 -681.787574076
PH2 -342.043367148
PH3 -342.677813258
S -397.6392454
S2 -795.419667052
SO -472.762245818
SO2 -547.881152702
Si -288.92821963
Si2 -577.962828396
Si2H6 -581.672073051
SiH2_1A1 -290.158929255
SiH2_3B1 -290.126787481
SiH3 -290.775315479
SiH4 -291.425309549
SiO -364.159671707

68
Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz Normal file
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@ -0,0 +1,68 @@
Be -14.6547566354
BeH -15.2300587419
C -37.8158534001
C2H2 -77.2536825651
C2H4 -78.5059101577
C2H6 -79.7410424368
CH -38.4444285922
CH2_1A1 -39.0944177183
CH2_3B1 -39.108620612
CH3 -39.7918038519
CH3Cl -499.913354805
CH4 -40.4694910055
CN -92.6404320878
CO -113.227175937
CO2 -188.430842403
CS -436.037578842
Cl -459.987371058
Cl2 -920.051091782
ClF -559.715190122
ClO -535.069824591
F -99.6498610963
F2 -199.349431584
H -0.49927840342
H2CO -114.400628017
H2O -76.3563792912
H2O2 -151.413991663
H2S -399.236836958
H3COH -115.611243783
H3CSH -438.504233159
HCN -93.3461993573
HCO -113.751684801
HCl -460.650456332
HF -100.36177463
HOCl -535.732644864
Li -7.4657074109
Li2 -14.9687869694
LiF -107.323254303
LiH -8.0521009602
Mg -199.934321462
N -54.545274297
N2 -109.446498175
N2H4 -111.75908567
NH -55.1705547971
NH2 -55.8222055064
NH3 -56.5001901425
NO -129.785471893
Na -162.132745985
Na2 -324.29111598
NaCl -622.267310164
O -75.0038329071
O2 -150.188981159
OH -75.6649212788
P -341.122544585
P2 -682.412346775
PH2 -342.353497031
PH3 -342.987610922
S -397.958959803
S2 -796.062062335
SO -473.130759998
SO2 -548.299886885
Si -289.231361302
Si2 -578.56994727
Si2H6 -582.275150219
SiH2_1A1 -290.460313268
SiH2_3B1 -290.428031282
SiH3 -291.076775109
SiH4 -291.726186439
SiO -364.511671407

68
Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz Normal file
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@ -0,0 +1,68 @@
Be -14.6547566354
BeH -15.2300587419
C -37.7757651496
C2H2 -77.1758679532
C2H4 -78.428323527
C2H6 -79.6637996171
CH -38.4051152543
CH2_1A1 -39.0555383975
CH2_3B1 -39.0693215077
CH3 -39.7530189089
CH3Cl -499.542753959
CH4 -40.4309814179
CN -92.560705507
CO -113.146526768
CO2 -188.309366896
CS -435.675026159
Cl -459.654858019
Cl2 -919.386624511
ClF -559.341500365
ClO -534.695961415
F -99.6078818509
F2 -199.265939333
H -0.49927840342
H2CO -114.320577914
H2O -76.3151433077
H2O2 -151.33130931
H2S -398.914357262
H3COH -115.531515605
H3CSH -438.142999213
HCN -93.2666626058
HCO -113.671366935
HCl -460.318663774
HF -100.32026148
HOCl -535.359284328
Li -7.4657074109
Li2 -14.9687869694
LiF -107.281890873
LiH -8.0521009602
Mg -199.905632425
N -54.5026215
N2 -109.365262933
N2H4 -111.678653256
NH -55.1291691371
NH2 -55.781617533
NH3 -56.4600254032
NO -129.703403381
Na -162.103959558
Na2 -324.233410056
NaCl -621.90676827
O -74.9612424273
O2 -150.105842245
OH -75.623249912
P -340.807100209
P2 -681.783544583
PH2 -342.03957117
PH3 -342.674309216
S -397.635012362
S2 -795.415505164
SO -472.766361685
SO2 -547.895789242
Si -288.924775313
Si2 -577.957798579
Si2H6 -581.665435081
SiH2_1A1 -290.155712711
SiH2_3B1 -290.123388553
SiH3 -290.771528374
SiH4 -291.421421968
SiO -364.164148528

68
Big_data/Mixed_core/vdz/data_CC_vdz Normal file
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@ -0,0 +1,68 @@
Be -14.617407091
BeH -15.189023417
C -37.760324327
C2H2 -77.108707577
C2H4 -78.354582318
C2H6 -79.582627286
CH -38.379911849
CH2_1A1 -39.022428864
CH2_3B1 -39.041486776
CH3 -39.715947366
CH3Cl -499.44005433
CH4 -40.387265518
CN -92.490344174
CO -113.05456271
CO2 -188.14771875
CS -435.60464203
Cl -459.59885015
Cl2 -919.26390611
ClF -559.19399877
ClO -534.57410732
F -99.527540939
F2 -199.09605301
H -0.49927840342
H2CO -114.21852437
H2O -76.241194921
H2O2 -151.19371085
H2S -398.8650923
H3COH -115.42046104
H3CSH -438.05495117
HCN -93.188167617
HCO -113.57595116
HCl -460.25461199
HF -100.22815608
HOCl -535.22898901
Li -7.4326375328
Li2 -14.901426259
LiF -107.15527695
LiH -8.0147734794
Mg -199.64469782
N -54.478432936
N2 -109.27547265
N2H4 -111.57050241
NH -55.091448548
NH2 -55.732869714
NH3 -56.402462813
NO -129.59804235
Na -161.85421262
Na2 -323.7333739
NaCl -621.58966258
O -74.90989012
O2 -149.98528959
OH -75.559315945
P -340.79132503
P2 -681.72398707
PH2 -342.0085528
PH3 -342.63762418
S -397.6004987
S2 -795.33090904
SO -472.66249747
SO2 -547.7167092
Si -288.91503251
Si2 -577.92718865
Si2H6 -581.61107115
SiH2_1A1 -290.1374325
SiH2_3B1 -290.10776142
SiH3 -290.74824476
SiH4 -291.39270607
SiO -364.08048254

68
Big_data/Mixed_core/vdz/data_CC_vdz_g09 Normal file
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@ -0,0 +1,68 @@
Be -0.14617407091D+02
BeH -0.15189023417D+02
C -0.37760324327D+02
C2H2 -0.77108707577D+02
C2H4 -0.78354582318D+02
C2H6 -0.79582627286D+02
CH -0.38379911849D+02
CH2_1A1 -0.39022428864D+02
CH2_3B1 -0.39041486776D+02
CH3 -0.39715947366D+02
CH3Cl -0.49944005433D+03
CH4 -0.40387265518D+02
CN -0.92490344174D+02
CO -0.11305456271D+03
CO2 -0.18814771875D+03
CS -0.43560464203D+03
Cl -0.45959885015D+03
Cl2 -0.91926390611D+03
ClF -0.55919399877D+03
ClO -0.53457410732D+03
F -0.99527540939D+02
F2 -0.19909605301D+03
H -0.499278403420
H2CO -0.11421852437D+03
H2O -0.76241194921D+02
H2O2 -0.15119371085D+03
H2S -0.39886509230D+03
H3COH -0.11542046104D+03
H3CSH -0.43805495117D+03
HCN -0.93188167617D+02
HCO -0.11357595116D+03
HCl -0.46025461199D+03
HF -0.10022815608D+03
HOCl -0.53522898901D+03
Li -0.74326375328D+01
Li2 -0.14901426259D+02
LiF -0.10715527695D+03
LiH -0.80147734794D+01
Mg -0.19964469782D+03
N -0.54478432936D+02
N2 -0.10927547265D+03
N2H4 -0.11157050241D+03
NH -0.55091448548D+02
NH2 -0.55732869714D+02
NH3 -0.56402462813D+02
NO -0.12959804235D+03
Na -0.16185421262D+03
Na2 -0.32373337390D+03
NaCl -0.62158966258D+03
O -0.74909890120D+02
O2 -0.14998528959D+03
OH -0.75559315945D+02
P -0.34079132503D+03
P2 -0.68172398707D+03
PH2 -0.34200855280D+03
PH3 -0.34263762418D+03
S -0.39760049870D+03
S2 -0.79533090904D+03
SO -0.47266249747D+03
SO2 -0.54771670920D+03
Si -0.28891503251D+03
Si2 -0.57792718865D+03
Si2H6 -0.58161107115D+03
SiH2_1A1 -0.29013743250D+03
SiH2_3B1 -0.29010776142D+03
SiH3 -0.29074824476D+03
SiH4 -0.29139270607D+03
SiO -0.36408048254D+03

68
Big_data/Mixed_core/vdz/data_HF_vdz Normal file
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@ -0,0 +1,68 @@
Be -14.57233763095975
BeH -15.14944105168636
C -37.68241788147697
C2H2 -76.82592334985850
C2H4 -78.04007549141934
C2H6 -79.23490630991868
CH -38.26868990365019
CH2_1A1 -38.88078815371200
CH2_3B1 -38.92143147431442
CH3 -39.55963426168379
CH3Cl -499.1177963325864
CH4 -40.19870886803566
CN -92.19643276876862
CO -112.7490226770811
CO2 -187.6505541073124
CS -435.3295163334384
Cl -459.4671805871486
Cl2 -918.9609463729460
ClF -558.8441089581622
ClO -534.2511260050380
F -99.37186194017748
F2 -198.6875949837574
H -0.4992784034195832
H2CO -113.8764549841933
H2O -76.02652628003464
H2O2 -150.7842105444468
H2S -398.6945595492011
H3COH -115.0491170646377
H3CSH -437.7255345912816
HCN -92.88339434576352
HCO -113.2535258863265
HCl -460.0894235831447
HF -100.0193125151421
HOCl -534.8727072271466
Li -7.432419879674312
Li2 -14.86982098302954
LiF -106.9451229522251
LiH -7.983683496756070
Mg -199.6082970287379
N -54.38841423703824
N2 -108.9539745907070
N2H4 -111.1860522419988
NH -54.95942922664231
NH2 -55.56260364644868
NH3 -56.19550776567755
NO -129.2535768586835
Na -161.8530266435598
Na2 -323.7040563975581
NaCl -621.4336177391896
O -74.78751307466443
O2 -149.6082988699372
OH -75.38981150133118
P -340.7090141166056
P2 -681.4656970633152
PH2 -341.8674853239523
PH3 -342.4703440857542
S -397.4928397494306
S2 -795.0493355261214
SO -472.3325188309178
SO2 -547.1786171115622
Si -288.8464369232282
Si2 -577.7563198549419
Si2H6 -581.3390743613608
SiH2_1A1 -290.0186293380384
SiH2_3B1 -290.0098623342276
SiH3 -290.6236219752521
SiH4 -291.2428881740005
SiO -363.7898701633387

68
Big_data/Mixed_core/vdz/data_HF_vdz_g09 Normal file
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@ -0,0 +1,68 @@
Be -14.5723376310
BeH -15.1494410529
C -37.6824178815
C2H2 -76.8259233629
C2H4 -78.0400754939
C2H6 -79.2349063082
CH -38.2686899031
CH2_1A1 -38.8807881466
CH2_3B1 -38.9214314737
CH3 -39.5596342594
CH3Cl -499.117796154
CH4 -40.1987088666
CN -92.1964327314
CO -112.749022634
CO2 -187.650554012
CS -435.329516174
Cl -459.467180438
Cl2 -918.960946061
ClF -558.844108818
ClO -534.251125842
F -99.3718619401
F2 -198.687594974
H -0.499278403420
H2CO -113.876455008
H2O -76.0265262687
H2O2 -150.784210559
H2S -398.694559396
H3COH -115.049117052
H3CSH -437.725534429
HCN -92.8833943535
HCO -113.253525917
HCl -460.089423421
HF -100.019312518
HOCl -534.872707056
Li -7.43241987968
Li2 -14.8698209829
LiF -106.945122949
LiH -7.98368349655
Mg -199.608296959
N -54.3884142370
N2 -108.953974619
N2H4 -111.186052245
NH -54.9594292312
NH2 -55.5626036604
NH3 -56.1955077685
NO -129.253576814
Na -161.853026642
Na2 -323.704056379
NaCl -621.433617551
O -74.7875130746
O2 -149.608298930
OH -75.3898114897
P -340.709013984
P2 -681.465696773
PH2 -341.867485182
PH3 -342.470343938
S -397.492839610
S2 -795.049335221
SO -472.332518694
SO2 -547.178616963
Si -288.846436796
Si2 -577.756319584
Si2H6 -581.339074077
SiH2_1A1 -290.018350426
SiH2_3B1 -290.009753270
SiH3 -290.623621842
SiH4 -291.242888037
SiO -363.789870034

68
Big_data/Mixed_core/vdz/data_LDA_vdz Normal file
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@ -0,0 +1,68 @@
Be -0.0411296109 -0.0411296109
BeH -0.0451397717 -0.0451397717
C -0.0596400948 -0.0184012347
C2H2 -0.1448958878 -0.0652811319
C2H4 -0.1517565588 -0.0723008276
C2H6 -0.1594202252 -0.0803728505
CH -0.0670359091 -0.0266048769
CH2_1A1 -0.0733685936 -0.0334430481
CH2_3B1 -0.0696814826 -0.0294754138
CH3 -0.0772184257 -0.0375315173
CH3Cl -0.4085558624 -0.1024556819
CH4 -0.0829283779 -0.0435796469
CN -0.1479971196 -0.0667298520
CO -0.1654273215 -0.0836124285
CO2 -0.2672344533 -0.1447455736
CS -0.3748371970 -0.0711440795
Cl -0.3251401441 -0.0579341920
Cl2 -0.6568967089 -0.1232460738
ClF -0.4440729953 -0.1356254968
ClO -0.4248576002 -0.1164400971
F -0.1125623907 -0.0705424447
F2 -0.2302397062 -0.1465787028
H -0.0000000000 -0.0000000000
H2CO -0.1748352859 -0.0937907711
H2O -0.1083279486 -0.0669620722
H2O2 -0.2069200812 -0.1240032674
H2S -0.3141739560 -0.0517443352
H3COH -0.1839785398 -0.1031916885
H3CSH -0.3917610816 -0.0895730926
HCN -0.1545741837 -0.0738160602
HCO -0.1691790677 -0.0877240197
HCl -0.3310497494 -0.0647475685
HF -0.1214813406 -0.0796937228
HOCl -0.4317480291 -0.1236926972
Li -0.0364597207 -0.0364597207
Li2 -0.0747511479 -0.0747511479
LiF -0.1606895994 -0.1189882948
LiH -0.0419134352 -0.0419134352
Mg -0.2531853369 -0.2113848654
N -0.0701772297 -0.0279005476
N2 -0.1639443118 -0.0819411870
N2H4 -0.1830229364 -0.1017406503
NH -0.0798719280 -0.0383921290
NH2 -0.0881429325 -0.0472628265
NH3 -0.0951626623 -0.0546595486
NO -0.1782377596 -0.0956371596
Na -0.2474187261 -0.2051697323
Na2 -0.4957958603 -0.4112891849
NaCl -0.5829860248 -0.2742998032
O -0.0913871826 -0.0491459648
O2 -0.1924358435 -0.1091003668
OH -0.1006107646 -0.0589455105
P -0.2820743418 -0.0205650148
P2 -0.5838692875 -0.0635870062
PH2 -0.2943513251 -0.0348143475
PH3 -0.2988534453 -0.0401890780
S -0.3030748271 -0.0387466998
S2 -0.6159429379 -0.0887580120
SO -0.4044790978 -0.0997483477
SO2 -0.5086885425 -0.1644435016
Si -0.2715108952 -0.0131871202
Si2 -0.5507656768 -0.0356397461
Si2H6 -0.5724035623 -0.0610019011
SiH2_1A1 -0.2770785343 -0.0214967547
SiH2_3B1 -0.2747277534 -0.0190260608
SiH3 -0.2833765038 -0.0270707189
SiH4 -0.2881451031 -0.0326034795
SiO -0.3779090216 -0.0791891674

68
Big_data/Mixed_core/vdz/data_PBE_vdz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0373495444 -0.0373495444
BeH -0.0410353249 -0.0410353249
C -0.0555290731 -0.0154408226
C2H2 -0.1449749881 -0.0671603762
C2H4 -0.1513278397 -0.0737412090
C2H6 -0.1584151508 -0.0811723311
CH -0.0645167432 -0.0252034053
CH2_1A1 -0.0719888543 -0.0331095335
CH2_3B1 -0.0671338360 -0.0278347317
CH3 -0.0758564859 -0.0370715429
CH3Cl -0.4733004748 -0.1026996287
CH4 -0.0822254875 -0.0437158999
CN -0.1500879138 -0.0703613330
CO -0.1726132269 -0.0919640581
CO2 -0.2831236534 -0.1616481462
CS -0.4329368116 -0.0703841291
Cl -0.3885209083 -0.0560078694
Cl2 -0.7871856722 -0.1227184008
ClF -0.5211913520 -0.1475015946
ClO -0.4957172706 -0.1218540945
F -0.1223201573 -0.0803409119
F2 -0.2533785738 -0.1698863231
H 0.0000000000 0.0000000000
H2CO -0.1821036470 -0.1020535445
H2O -0.1151843702 -0.0739483867
H2O2 -0.2202808130 -0.1375984600
H2S -0.3717446584 -0.0492649617
H3COH -0.1907827429 -0.1110545651
H3CSH -0.4492819889 -0.0880480425
HCN -0.1580317403 -0.0784949888
HCO -0.1757336411 -0.0954157746
HCl -0.3958443424 -0.0640517843
HF -0.1336185503 -0.0921053995
HOCl -0.5036558536 -0.1302953182
Li -0.0330698781 -0.0330698781
Li2 -0.0673607104 -0.0673607104
LiF -0.1679773531 -0.1266139230
LiH -0.0373274808 -0.0373274808
Mg -0.2896236416 -0.2609346054
N -0.0668413610 -0.0241885640
N2 -0.1710255251 -0.0897902826
N2H4 -0.1885832595 -0.1081508455
NH -0.0791062491 -0.0377205891
NH2 -0.0893357924 -0.0487478190
NH3 -0.0977273295 -0.0575625902
NO -0.1874295428 -0.1053610308
Na -0.2785333650 -0.2497469380
Na2 -0.5577420799 -0.5000361560
NaCl -0.6776475844 -0.3171056901
O -0.0939427871 -0.0513523073
O2 -0.2036915694 -0.1205526547
OH -0.1056053338 -0.0639339670
P -0.3312195545 -0.0157751787
P2 -0.6883597046 -0.0595575128
PH2 -0.3449442313 -0.0310183698
PH3 -0.3499867422 -0.0366850358
S -0.3584611026 -0.0345136617
S2 -0.7311532954 -0.0845961237
SO -0.4682625281 -0.1038642151
SO2 -0.5831776854 -0.1790800416
Si -0.3163287916 -0.0097428029
Si2 -0.6427586203 -0.0306099293
Si2H6 -0.6640790687 -0.0543639312
SiH2_1A1 -0.3228807680 -0.0182802113
SiH2_3B1 -0.3202698623 -0.0156271327
SiH3 -0.3285303494 -0.0232836139
SiH4 -0.3334803690 -0.0287158979
SiO -0.4311888674 -0.0836659882

49
Big_data/Mixed_core/vdz/produce_data_DFT.py Executable file
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@ -0,0 +1,49 @@
#!/usr/bin/env python2
import sys
basis = sys.argv[1]
filecc = "data_CC_"+basis+"_g09"
fileLDA = "data_LDA_"+basis
filePBE = "data_PBE_"+basis
cc = []
LDA_ful = []
LDA_val = []
PBE_ful = []
PBE_val = []
system = []
with open(filecc, "r") as fp:
for line in fp:
a=line.split()
system.append(a[0])
b = a[1].replace("D","E")
cc.append(float(b))
with open(fileLDA, "r") as fp:
for line in fp:
a=line.split()
LDA_ful.append(float(a[1]))
LDA_val.append(float(a[2]))
with open(filePBE, "r") as fp:
for line in fp:
a=line.split()
PBE_ful.append(float(a[1]))
PBE_val.append(float(a[2]))
file_output_cc = open("data_CC_"+basis,"w+")
file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
icount = 0
for e in cc:
file_output_cc.write(system[icount]+' '+str(e) +'\n')
file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n')
file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
icount += 1

12
Big_data/Mixed_core/vdz/script.sh Executable file
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@ -0,0 +1,12 @@
atom=$1
mol=${atom}2
file=$2
Eatom=`grep -w "${atom}" $file | cut -d "-" -f 2`
Emol=` grep -w "${mol}" $file | cut -d "-" -f 2`
Eatom=-${Eatom}
Emol=-${Emol}
echo $Eatom $Emol
de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
echo $de

68
Big_data/Mixed_core/vqz/data_CC+LDA_ful_vqz Normal file
View File

@ -0,0 +1,68 @@
Be -14.662686488
BeH -15.2436640519
C -37.8120556572
C2H2 -77.2645132836
C2H4 -78.5170444615
C2H6 -79.7543383041
CH -38.4453161742
CH2_1A1 -39.0991049763
CH2_3B1 -39.1135635261
CH3 -39.7997592401
CH3Cl -499.865577237
CH4 -40.4788357257
CN -92.6493321793
CO -113.250907674
CO2 -188.483726101
CS -435.976957167
Cl -459.927370641
Cl2 -919.945492944
ClF -559.713262329
ClO -535.052534009
F -99.6897806612
F2 -199.439403821
H -0.499945568583
H2CO -114.432411761
H2O -76.3962489657
H2O2 -151.48027065
H2S -399.184867929
H3COH -115.652916854
H3CSH -438.458267
HCN -93.3597730217
HCO -113.780853936
HCl -460.596693114
HF -100.414424453
HOCl -535.715316054
Li -7.4729898941
Li2 -14.9856003404
LiF -107.384740804
LiH -8.0657308653
Mg -199.906189755
N -54.5520744886
N2 -109.465831839
N2H4 -111.798645747
NH -55.1836172892
NH2 -55.8412546808
NH3 -56.5245371257
NO -129.820281734
Na -162.104026344
Na2 -324.240574584
NaCl -622.188243868
O -75.0269460083
O2 -150.243421257
OH -75.6967816327
P -341.051275938
P2 -682.283865782
PH2 -342.29431327
PH3 -342.93274378
S -397.895429316
S2 -795.950300992
SO -473.116964771
SO2 -548.348078891
Si -289.161752541
Si2 -578.441958188
Si2H6 -582.166573817
SiH2_1A1 -290.398427723
SiH2_3B1 -290.365368097
SiH3 -291.020646571
SiH4 -291.673261662
SiO -364.49029006

68
Big_data/Mixed_core/vqz/data_CC+LDA_val_vqz Normal file
View File

@ -0,0 +1,68 @@
Be -14.662686488
BeH -15.2436640519
C -37.7903015572
C2H2 -77.2229699446
C2H4 -78.4759811186
C2H6 -79.7138813136
CH -38.4240049537
CH2_1A1 -39.0782019744
CH2_3B1 -39.0926897723
CH3 -39.7792759268
CH3Cl -499.629188749
CH4 -40.4587224952
CN -92.6073556142
CO -113.209126105
CO2 -188.421850882
CS -435.73879489
Cl -459.710577606
Cl2 -919.512836715
ClF -559.476720446
ClO -534.815614092
F -99.6693099786
F2 -199.398734576
H -0.499945568583
H2CO -114.391289172
H2O -76.3758307346
H2O2 -151.439217729
H2S -398.968625006
H3COH -115.612216452
H3CSH -438.221837053
HCN -93.3182277754
HCO -113.739367062
HCl -460.380573
HF -100.394172299
HOCl -535.478590198
Li -7.4729898941
Li2 -14.9856003404
LiF -107.364377001
LiH -8.0657308653
Mg -199.865377077
N -54.531155043
N2 -109.424333302
N2H4 -111.758075821
NH -55.1627907304
NH2 -55.8207411424
NH3 -56.5043736915
NO -129.778811274
Na -162.062770135
Na2 -324.158689398
NaCl -621.9308218
O -75.0059738443
O2 -150.201948515
OH -75.6760799239
P -340.832989444
P2 -681.849095611
PH2 -342.077486761
PH3 -342.716635464
S -397.677861967
S2 -795.51662401
SO -472.879560449
SO2 -548.091184451
Si -288.940640914
Si2 -578.001020699
Si2H6 -581.732398849
SiH2_1A1 -290.184089506
SiH2_3B1 -290.151299569
SiH3 -290.802919716
SiH4 -291.456755069
SiO -364.249874123

68
Big_data/Mixed_core/vqz/data_CC+PBE_ful_vqz Normal file
View File

@ -0,0 +1,68 @@
Be -14.6636406321
BeH -15.2444927852
C -37.8146896698
C2H2 -77.2698260558
C2H4 -78.5225013812
C2H6 -79.7596665605
CH -38.4479544816
CH2_1A1 -39.1017491371
CH2_3B1 -39.1162698283
CH3 -39.8024710288
CH3Cl -499.93913389
CH4 -40.4814973171
CN -92.65590262
CO -113.258969155
CO2 -188.496975826
CS -436.044905746
Cl -459.998174026
Cl2 -920.087170711
ClF -559.791265738
ClO -535.128648092
F -99.6968585535
F2 -199.453705415
H -0.499945568583
H2CO -114.440395944
H2O -76.4013696757
H2O2 -151.490570217
H2S -399.250113607
H3COH -115.660749803
H3CSH -438.526152292
HCN -93.3663477935
HCO -113.788829768
HCl -460.667628663
HF -100.421469629
HOCl -535.791357857
Li -7.4727334059
Li2 -14.9852748866
LiF -107.391389835
LiH -8.065506789
Mg -199.949136907
N -54.5558558694
N2 -109.473747596
N2H4 -111.80622299
NH -55.1873967338
NH2 -55.8450383488
NH3 -56.5283217195
NO -129.82942055
Na -162.138817783
Na2 -324.311295169
NaCl -622.293963649
O -75.0320417464
O2 -150.253690951
OH -75.7018949977
P -341.111091555
P2 -682.403634969
PH2 -342.354431719
PH3 -342.99303641
S -397.960397914
S2 -796.080415374
SO -473.187234064
SO2 -548.42383432
Si -289.215752971
Si2 -578.550180906
Si2H6 -582.277155794
SiH2_1A1 -290.454625564
SiH2_3B1 -290.421688068
SiH3 -291.075789058
SiH4 -291.728773467
SiO -364.549914792

68
Big_data/Mixed_core/vqz/data_CC+PBE_val_vqz Normal file
View File

@ -0,0 +1,68 @@
Be -14.6636406321
BeH -15.2444927852
C -37.7895107767
C2H2 -77.2211815538
C2H4 -78.4741370635
C2H6 -79.7119135999
CH -38.4231680789
CH2_1A1 -39.0773091924
CH2_3B1 -39.0918087701
CH3 -39.7783261357
CH3Cl -499.626025727
CH4 -40.4577026165
CN -92.6054437281
CO -113.207202894
CO2 -188.418613963
CS -435.736202869
Cl -459.708399325
Cl2 -919.508460146
ClF -559.473538723
ClO -534.812191903
F -99.6682268393
F2 -199.396754806
H -0.499945568583
H2CO -114.389170123
H2O -76.3744618507
H2O2 -151.436604043
H2S -398.966741848
H3COH -115.609930092
H3CSH -438.218960847
HCN -93.3162589218
HCO -113.737317579
HCl -460.378407017
HF -100.393074022
HOCl -535.475106813
Li -7.4727334059
Li2 -14.9852748866
LiF -107.362906847
LiH -8.065506789
Mg -199.918281756
N -54.5298704403
N2 -109.422257595
N2H4 -111.7555804
NH -55.1615686198
NH2 -55.8194972134
NH3 -56.5030781454
NO -129.776525823
Na -162.109339094
Na2 -324.250920321
NaCl -621.974898246
O -75.0045961399
O2 -150.199370229
OH -75.6747297057
P -340.831727595
P2 -681.846250606
PH2 -342.076124088
PH3 -342.715230827
S -397.675979946
S2 -795.512823305
SO -472.876439821
SO2 -548.086973584
Si -288.939851306
Si2 -577.999209079
Si2H6 -581.73035919
SiH2_1A1 -290.18335937
SiH2_3B1 -290.150598809
SiH3 -290.80199844
SiH4 -291.45576223
SiO -364.247592791

68
Big_data/Mixed_core/vqz/data_CC_vqz Normal file
View File

@ -0,0 +1,68 @@
Be -14.640082993
BeH -15.22117405
C -37.786447705
C2H2 -77.209206009
C2H4 -78.461619409
C2H6 -79.698640985
CH -38.418706669
CH2_1A1 -39.071754359
CH2_3B1 -39.087257474
CH3 -39.772407249
CH3Cl -499.60292293
CH4 -40.450848876
CN -92.591638542
CO -113.18790475
CO2 -188.38456325
CS -435.71976695
Cl -459.69324757
Cl2 -919.47564418
ClF -559.43785629
ClO -534.78272671
F -99.650199433
F2 -199.35854395
H -0.499945568583
H2CO -114.36884198
H2O -76.359763143
H2O2 -151.40815198
H2S -398.95549506
H3COH -115.58880806
H3CSH -438.2009784
HCN -93.301254992
HCO -113.71787862
HCl -460.36210782
HF -100.37316856
HOCl -535.44450122
Li -7.4498272713
Li2 -14.940903058
LiF -107.31982189
LiH -8.0425827663
Mg -199.67976443
N -54.524683358
N2 -109.40438477
N2H4 -111.73585974
NH -55.154450368
NH2 -55.810717987
NH3 -56.492989182
NO -129.7545184
Na -161.87085496
Na2 -323.7807298
NaCl -621.72064831
O -74.993456741
O2 -150.17356212
OH -75.661553971
P -340.82784835
P2 -681.83204008
PH2 -342.06968958
PH3 -342.70793893
S -397.66701064
S2 -795.49120287
SO -472.85245443
SO2 -548.04663959
Si -288.9375489
Si2 -577.99220369
Si2H6 -581.72021928
SiH2_1A1 -290.17997596
SiH2_3B1 -290.14781856
SiH3 -290.79780777
SiH4 -291.45070837
SiO -364.22905944

68
Big_data/Mixed_core/vqz/data_CC_vqz_g09 Normal file
View File

@ -0,0 +1,68 @@
Be -0.14640082993D+02
BeH -0.15221174050D+02
C -0.37786447705D+02
C2H2 -0.77209206009D+02
C2H4 -0.78461619409D+02
C2H6 -0.79698640985D+02
CH -0.38418706669D+02
CH2_1A1 -0.39071754359D+02
CH2_3B1 -0.39087257474D+02
CH3 -0.39772407249D+02
CH3Cl -0.49960292293D+03
CH4 -0.40450848876D+02
CN -0.92591638542D+02
CO -0.11318790475D+03
CO2 -0.18838456325D+03
CS -0.43571976695D+03
Cl -0.45969324757D+03
Cl2 -0.91947564418D+03
ClF -0.55943785629D+03
ClO -0.53478272671D+03
F -0.99650199433D+02
F2 -0.19935854395D+03
H -0.499945568583
H2CO -0.11436884198D+03
H2O -0.76359763143D+02
H2O2 -0.15140815198D+03
H2S -0.39895549506D+03
H3COH -0.11558880806D+03
H3CSH -0.43820097840D+03
HCN -0.93301254992D+02
HCO -0.11371787862D+03
HCl -0.46036210782D+03
HF -0.10037316856D+03
HOCl -0.53544450122D+03
Li -0.74498272713D+01
Li2 -0.14940903058D+02
LiF -0.10731982189D+03
LiH -0.80425827663D+01
Mg -0.19967976443D+03
N -0.54524683358D+02
N2 -0.10940438477D+03
N2H4 -0.11173585974D+03
NH -0.55154450368D+02
NH2 -0.55810717987D+02
NH3 -0.56492989182D+02
NO -0.12975451840D+03
Na -0.16187085496D+03
Na2 -0.32378072980D+03
NaCl -0.62172064831D+03
O -0.74993456741D+02
O2 -0.15017356212D+03
OH -0.75661553971D+02
P -0.34082784835D+03
P2 -0.68183204008D+03
PH2 -0.34206968958D+03
PH3 -0.34270793893D+03
S -0.39766701064D+03
S2 -0.79549120287D+03
SO -0.47285245443D+03
SO2 -0.54804663959D+03
Si -0.28893754890D+03
Si2 -0.57799220369D+03
Si2H6 -0.58172021928D+03
SiH2_1A1 -0.29017997596D+03
SiH2_3B1 -0.29014781856D+03
SiH3 -0.29079780777D+03
SiH4 -0.29145070837D+03
SiO -0.36422905944D+03

68
Big_data/Mixed_core/vqz/data_HF_vqz Normal file
View File

@ -0,0 +1,68 @@
Be -14.57296812720507
BeH -15.15305869213004
C -37.68829840131491
C2H2 -76.85476976139270
C2H4 -78.06907427868512
C2H6 -79.26477693512471
CH -38.27894608464611
CH2_1A1 -38.89448293559193
CH2_3B1 -38.93448751584025
CH3 -39.57558681782810
CH3Cl -499.1543280993102
CH4 -40.21601918888557
CN -92.22419264435091
CO -112.7884861931737
CO2 -187.7209954933071
CS -435.3591694297441
Cl -459.4832372539939
Cl2 -919.0068104548476
ClF -558.9142126874182
ClO -534.3072978482496
F -99.40895185199540
F2 -198.7711408659515
H -0.4999455685829877
H2CO -113.9207980948414
H2O -76.06438613129674
H2O2 -150.8483909003512
H2S -398.7177323757796
H3COH -115.0983986400604
H3CSH -437.7636027344979
HCN -92.91456547575764
HCO -113.2955410939483
HCl -460.1110660575816
HF -100.0675593182348
HOCl -534.9296674725636
Li -7.432695138248977
Li2 -14.87172889231322
LiF -106.9906625964101
LiH -7.987180957039606
Mg -199.6142329065163
N -54.40017589867441
N2 -108.9908579848596
N2H4 -111.2328360929977
NH -54.97700699893048
NH2 -55.58516596028572
NH3 -56.22253619689485
NO -129.2984052333838
Na -161.8586764451329
Na2 -323.7159444905621
NaCl -621.4584958946538
O -74.81084355524594
O2 -149.6642168454166
OH -75.42060366285608
P -340.7183347139956
P2 -681.4969440916274
PH2 -341.8855049084376
PH3 -342.4920950130430
S -397.5066307289665
S2 -795.0890819100345
SO -472.3970417430064
SO2 -547.3104871767462
Si -288.8541070765065
Si2 -577.7785895475525
Si2H6 -581.3805126036702
SiH2_1A1 -290.0337555547579
SiH2_3B1 -290.0255204365699
SiH3 -290.6433817048963
SiH4 -291.2659988107308
SiO -363.8503079460282

68
Big_data/Mixed_core/vqz/data_HF_vqz_g09 Normal file
View File

@ -0,0 +1,68 @@
Be -14.5729680887
BeH -15.1530586561
C -37.6882982133
C2H2 -76.8547694185
C2H4 -78.0690739126
C2H6 -79.2647765432
CH -38.2789458981
CH2_1A1 -38.8944827373
CH2_3B1 -38.9344873301
CH3 -39.5755866163
CH3Cl -499.154327809
CH4 -40.2160189855
CN -92.2241923890
CO -112.788485682
CO2 -187.720994643
CS -435.359169203
Cl -459.483237180
Cl2 -919.006810421
ClF -558.914212603
ClO -534.307297509
F -99.4089518009
F2 -198.771140754
H -0.499945568583
H2CO -113.920797665
H2O -76.0643858470
H2O2 -150.848390371
H2S -398.717732363
H3COH -115.098398154
H3CSH -437.763602519
HCN -92.9145652836
HCO -113.295540679
HCl -460.111065983
HF -100.067559272
HOCl -534.929667132
Li -7.43269512830
Li2 -14.8717288551
LiF -106.990662525
LiH -7.98718094862
Mg -199.614232889
N -54.4001758826
N2 -108.990857991
N2H4 -111.232836051
NH -54.9770069894
NH2 -55.5851659656
NH3 -56.2225361861
NO -129.298404896
Na -161.858676410
Na2 -323.715944437
NaCl -621.458495757
O -74.8108432950
O2 -149.664216374
OH -75.4206033808
P -340.718334671
P2 -681.496943950
PH2 -341.885504842
PH3 -342.492094937
S -397.506630709
S2 -795.089081822
SO -472.397041436
SO2 -547.310486557
Si -288.854107063
Si2 -577.778589221
Si2H6 -581.380512618
SiH2_1A1 -290.033709154
SiH2_3B1 -290.025484583
SiH3 -290.643381704
SiH4 -291.265998816
SiO -363.850307683

68
Big_data/Mixed_core/vqz/data_LDA_vqz Normal file
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@ -0,0 +1,68 @@
Be -0.0226034950 -0.0226034950
BeH -0.0224900019 -0.0224900019
C -0.0256079522 -0.0038538522
C2H2 -0.0553072746 -0.0137639356
C2H4 -0.0554250525 -0.0143617096
C2H6 -0.0556973191 -0.0152403286
CH -0.0266095052 -0.0052982847
CH2_1A1 -0.0273506173 -0.0064476154
CH2_3B1 -0.0263060521 -0.0054322983
CH3 -0.0273519911 -0.0068686778
CH3Cl -0.2626543069 -0.0262658191
CH4 -0.0279868497 -0.0078736192
CN -0.0576936373 -0.0157170722
CO -0.0630029244 -0.0212213553
CO2 -0.0991628514 -0.0372876322
CS -0.2571902172 -0.0190279402
Cl -0.2341230707 -0.0173300362
Cl2 -0.4698487637 -0.0371925352
ClF -0.2754060390 -0.0388641555
ClO -0.2698072993 -0.0328873819
F -0.0395812282 -0.0191105456
F2 -0.0808598710 -0.0401906263
H -0.0000000000 -0.0000000000
H2CO -0.0635697811 -0.0224471922
H2O -0.0364858227 -0.0160675916
H2O2 -0.0721186696 -0.0310657487
H2S -0.2293728691 -0.0131299463
H3COH -0.0641087935 -0.0234083920
H3CSH -0.2572885998 -0.0208586533
HCN -0.0585180297 -0.0169727834
HCO -0.0629753162 -0.0214884420
HCl -0.2345852938 -0.0184651797
HF -0.0412558934 -0.0210037388
HOCl -0.2708148344 -0.0340889779
Li -0.0231626228 -0.0231626228
Li2 -0.0446972824 -0.0446972824
LiF -0.0649189145 -0.0445551110
LiH -0.0231480990 -0.0231480990
Mg -0.2264253254 -0.1856126473
N -0.0273911306 -0.0064716850
N2 -0.0614470691 -0.0199485317
N2H4 -0.0627860072 -0.0222160809
NH -0.0291669212 -0.0083403624
NH2 -0.0305366938 -0.0100231554
NH3 -0.0315479437 -0.0113845095
NO -0.0657633345 -0.0242928741
Na -0.2331713838 -0.1919151748
Na2 -0.4598447837 -0.3779595981
NaCl -0.4675955584 -0.2101734902
O -0.0334892673 -0.0125171033
O2 -0.0698591368 -0.0283863947
OH -0.0352276617 -0.0145259529
P -0.2234275884 -0.0051410935
P2 -0.4518257024 -0.0170555308
PH2 -0.2246236901 -0.0077971807
PH3 -0.2248048501 -0.0086965341
S -0.2284186759 -0.0108513269
S2 -0.4590981218 -0.0254211398
SO -0.2645103409 -0.0271060187
SO2 -0.3014393007 -0.0445448605
Si -0.2242036412 -0.0030920144
Si2 -0.4497544981 -0.0088170087
Si2H6 -0.4463545366 -0.0121795688
SiH2_1A1 -0.2184517625 -0.0041135456
SiH2_3B1 -0.2175495369 -0.0034810085
SiH3 -0.2228388010 -0.0051119460
SiH4 -0.2225532924 -0.0060466993
SiO -0.2612306201 -0.0208146830

68
Big_data/Mixed_core/vqz/data_PBE_vqz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0235576391 -0.0235576391
BeH -0.0233187352 -0.0233187352
C -0.0282419648 -0.0030630717
C2H2 -0.0606200468 -0.0119755448
C2H4 -0.0608819722 -0.0125176545
C2H6 -0.0610255755 -0.0132726149
CH -0.0292478126 -0.0044614099
CH2_1A1 -0.0299947781 -0.0055548334
CH2_3B1 -0.0290123543 -0.0045512961
CH3 -0.0300637798 -0.0059188867
CH3Cl -0.3362109603 -0.0231027974
CH4 -0.0306484411 -0.0068537405
CN -0.0642640780 -0.0138051861
CO -0.0710644045 -0.0192981444
CO2 -0.1124125764 -0.0340507125
CS -0.3251387959 -0.0164359194
Cl -0.3049264563 -0.0151517552
Cl2 -0.6115265305 -0.0328159656
ClF -0.3534094480 -0.0356824329
ClO -0.3459213824 -0.0294651929
F -0.0466591205 -0.0180274063
F2 -0.0951614651 -0.0382108562
H 0.0000000000 0.0000000000
H2CO -0.0715539636 -0.0203281428
H2O -0.0416065327 -0.0146987077
H2O2 -0.0824182367 -0.0284520627
H2S -0.2946185471 -0.0112467882
H3COH -0.0719417428 -0.0211220318
H3CSH -0.3251738923 -0.0179824470
HCN -0.0650928015 -0.0150039298
HCO -0.0709511479 -0.0194389586
HCl -0.3055208427 -0.0162991971
HF -0.0483010693 -0.0199054622
HOCl -0.3468566375 -0.0306055931
Li -0.0229061346 -0.0229061346
Li2 -0.0443718286 -0.0443718286
LiF -0.0715679455 -0.0430849575
LiH -0.0229240227 -0.0229240227
Mg -0.2693724773 -0.2385173258
N -0.0311725114 -0.0051870823
N2 -0.0693628260 -0.0178728247
N2H4 -0.0703632498 -0.0197206599
NH -0.0329463658 -0.0071182518
NH2 -0.0343203618 -0.0087792264
NH3 -0.0353325375 -0.0100889634
NO -0.0749021499 -0.0220074231
Na -0.2679628225 -0.2384841339
Na2 -0.5305653690 -0.4701905209
NaCl -0.5733153392 -0.2542499358
O -0.0385850054 -0.0111393989
O2 -0.0801288314 -0.0258081091
OH -0.0403410267 -0.0131757347
P -0.2832432046 -0.0038792450
P2 -0.5715948895 -0.0142105257
PH2 -0.2847421392 -0.0064345085
PH3 -0.2850974801 -0.0072918966
S -0.2933872745 -0.0089693058
S2 -0.5892125042 -0.0216204348
SO -0.3347796338 -0.0239853905
SO2 -0.3771947300 -0.0403339942
Si -0.2782040705 -0.0023024058
Si2 -0.5579772157 -0.0070053890
Si2H6 -0.5569365141 -0.0101399098
SiH2_1A1 -0.2746496044 -0.0033834099
SiH2_3B1 -0.2738695084 -0.0027802493
SiH3 -0.2779812881 -0.0041906696
SiH4 -0.2780650968 -0.0050538603
SiO -0.3208553523 -0.0185333513

49
Big_data/Mixed_core/vqz/produce_data_DFT.py Executable file
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@ -0,0 +1,49 @@
#!/usr/bin/env python2
import sys
basis = sys.argv[1]
filecc = "data_CC_"+basis+"_g09"
fileLDA = "data_LDA_"+basis
filePBE = "data_PBE_"+basis
cc = []
LDA_ful = []
LDA_val = []
PBE_ful = []
PBE_val = []
system = []
with open(filecc, "r") as fp:
for line in fp:
a=line.split()
system.append(a[0])
b = a[1].replace("D","E")
cc.append(float(b))
with open(fileLDA, "r") as fp:
for line in fp:
a=line.split()
LDA_ful.append(float(a[1]))
LDA_val.append(float(a[2]))
with open(filePBE, "r") as fp:
for line in fp:
a=line.split()
PBE_ful.append(float(a[1]))
PBE_val.append(float(a[2]))
file_output_cc = open("data_CC_"+basis,"w+")
file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
icount = 0
for e in cc:
file_output_cc.write(system[icount]+' '+str(e) +'\n')
file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n')
file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
icount += 1

12
Big_data/Mixed_core/vqz/script.sh Executable file
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@ -0,0 +1,12 @@
atom=$1
mol=${atom}2
file=$2
Eatom=`grep -w "${atom}" $file | cut -d "-" -f 2`
Emol=` grep -w "${mol}" $file | cut -d "-" -f 2`
Eatom=-${Eatom}
Emol=-${Emol}
echo $Eatom $Emol
de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
echo $de

68
Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz Normal file
View File

@ -0,0 +1,68 @@
Be -14.6565890978
BeH -15.2362237609
C -37.8207903811
C2H2 -77.2721155761
C2H4 -78.5248256147
C2H6 -79.7622117035
CH -38.451780632
CH2_1A1 -39.104198016
CH2_3B1 -39.1185646876
CH3 -39.8040405376
CH3Cl -499.88292614
CH4 -40.4828206856
CN -92.6584096714
CO -113.256690548
CO2 -188.48721834
CS -435.996921225
Cl -459.943357339
Cl2 -919.972652236
ClF -559.72151442
ClO -535.065717608
F -99.6873934684
F2 -199.432162449
H -0.499809811302
H2CO -114.435972479
H2O -76.3940812551
H2O2 -151.479460079
H2S -399.197911401
H3COH -115.655313879
H3CSH -438.475197052
HCN -93.3670800323
HCO -113.785239158
HCl -460.610476174
HF -100.408626632
HOCl -535.728104344
Li -7.4713065405
Li2 -14.9815014356
LiF -107.375598934
LiH -8.0633701183
Mg -199.903988539
N -54.5594959435
N2 -109.472676999
N2H4 -111.802491405
NH -55.1885846077
NH2 -55.8442392523
NH3 -56.5259034202
NO -129.824467421
Na -162.104742749
Na2 -324.236810896
NaCl -622.200677944
O -75.0299587082
O2 -150.244445013
OH -75.6969456514
P -341.066439297
P2 -682.306884696
PH2 -342.305209251
PH3 -342.94190673
S -397.912946
S2 -795.978757629
SO -473.129635107
SO2 -548.35196531
Si -289.167756703
Si2 -578.450188318
Si2H6 -582.168592009
SiH2_1A1 -290.403498381
SiH2_3B1 -290.370141003
SiH3 -291.022732851
SiH4 -291.674285408
SiO -364.492368332

68
Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz Normal file
View File

@ -0,0 +1,68 @@
Be -14.6565890978
BeH -15.2362237609
C -37.7888892892
C2H2 -77.215991845
C2H4 -78.4692337595
C2H6 -79.7074825752
CH -38.421616945
CH2_1A1 -39.0751920602
CH2_3B1 -39.0898235194
CH3 -39.7761509683
CH3Cl -499.615194937
CH4 -40.4555721629
CN -92.5984291569
CO -113.19605254
CO2 -188.397776804
CS -435.72808035
Cl -459.702093487
Cl2 -919.491717035
ClF -559.449518306
ClO -534.793705129
F -99.6553479281
F2 -199.368893925
H -0.499809811302
H2CO -114.377456206
H2O -76.3635997532
H2O2 -151.417907913
H2S -398.960173849
H3COH -115.597455233
H3CSH -438.209981023
HCN -93.3089477974
HCO -113.725596775
HCl -460.370155089
HF -100.377402339
HOCl -535.456870137
Li -7.4713065405
Li2 -14.9815014356
LiF -107.344286946
LiH -8.0633701183
Mg -199.862556215
N -54.527140724
N2 -109.41257539
N2H4 -111.743919669
NH -55.1576150027
NH2 -55.8142825266
NH3 -56.4968990951
NO -129.763141803
Na -162.063397678
Na2 -324.154163636
NaCl -621.919040488
O -74.9976750277
O2 -150.182069721
OH -75.6656816882
P -340.83098913
P2 -681.839013734
PH2 -342.072103069
PH3 -342.710088288
S -397.672990012
S2 -795.501286669
SO -472.85967907
SO2 -548.052914466
Si -288.939308181
Si2 -577.995290413
Si2H6 -581.720537864
SiH2_1A1 -290.179395481
SiH2_3B1 -290.146351124
SiH3 -290.797483785
SiH4 -291.450471459
SiO -364.233727059

68
Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz Normal file
View File

@ -0,0 +1,68 @@
Be -14.6563207949
BeH -15.2360381994
C -37.8218407258
C2H2 -77.275798016
C2H4 -78.5281206547
C2H6 -79.7650862191
CH -38.453250751
CH2_1A1 -39.1057598412
CH2_3B1 -39.1198997069
CH3 -39.8053175202
CH3Cl -499.952085882
CH4 -40.4840072542
CN -92.664004685
CO -113.265044948
CO2 -188.501814572
CS -436.061032191
Cl -460.010562556
Cl2 -920.107950823
ClF -559.798076716
ClO -535.138829715
F -99.6956074208
F2 -199.449692548
H -0.499809811302
H2CO -114.443772485
H2O -76.3996349233
H2O2 -151.490701544
H2S -399.259519992
H3COH -115.662539382
H3CSH -438.538417216
HCN -93.3728548349
HCO -113.79314435
HCl -460.677969452
HF -100.417393963
HOCl -535.801363051
Li -7.4699242911
Li2 -14.9786164102
LiF -107.382493862
LiH -8.0617668738
Mg -199.944530363
N -54.5614579259
N2 -109.480389512
N2H4 -111.80913686
NH -55.1911727085
NH2 -55.847184757
NH3 -56.5290167626
NO -129.833839957
Na -162.138964357
Na2 -324.305615978
NaCl -622.301870643
O -75.0344672523
O2 -150.255248645
OH -75.7021061235
P -341.122476902
P2 -682.420236206
PH2 -342.361556028
PH3 -342.998357335
S -397.974048557
S2 -796.102138297
SO -473.196832226
SO2 -548.426113136
Si -289.218540101
Si2 -578.552023372
Si2H6 -582.27054397
SiH2_1A1 -290.455099302
SiH2_3B1 -290.421735329
SiH3 -291.073722678
SiH4 -291.725266201
SiO -364.54910085

68
Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz Normal file
View File

@ -0,0 +1,68 @@
Be -14.6563207949
BeH -15.2360381994
C -37.7871657685
C2H2 -77.2133682863
C2H4 -78.4662376589
C2H6 -79.7040295728
CH -38.4200317979
CH2_1A1 -39.0735934937
CH2_3B1 -39.0880341341
CH3 -39.7743452205
CH3Cl -499.611004262
CH4 -40.4536787137
CN -92.5961609393
CO -113.194886501
CO2 -188.396228698
CS -435.72464767
Cl -459.699260856
Cl2 -919.486768636
ClF -559.447956096
ClO -534.790570707
F -99.655846035
F2 -199.370844214
H -0.499809811302
H2CO -114.375705682
H2O -76.3627943382
H2O2 -151.416594423
H2S -398.957287958
H3COH -115.595169358
H3CSH -438.205554444
HCN -93.3066885007
HCO -113.723964507
HCl -460.36748364
HF -100.378244319
HOCl -535.453744815
Li -7.4699242911
Li2 -14.9786164102
LiF -107.34331009
LiH -8.0617668738
Mg -199.91447826
N -54.5247953983
N2 -109.410798056
N2H4 -111.740843972
NH -55.1556004325
NH2 -55.8124716415
NH3 -56.4951553971
NO -129.761569182
Na -162.109243109
Na2 -324.245837229
NaCl -621.961720278
O -74.9962083081
O2 -150.180471415
OH -75.6646482093
P -340.828435149
P2 -681.834831794
PH2 -342.069521909
PH3 -342.707442804
S -397.669917591
S2 -795.496119447
SO -472.856431427
SO2 -548.050155508
Si -288.937597939
Si2 -577.991999252
Si2H6 -581.71636488
SiH2_1A1 -290.177781503
SiH2_3B1 -290.144712424
SiH3 -290.795429838
SiH4 -291.44825893
SiO -364.231443471

68
Big_data/Mixed_core/vtz/data_CC_vtz Normal file
View File

@ -0,0 +1,68 @@
Be -14.623790138
BeH -15.202843607
C -37.780672288
C2H2 -77.187424777
C2H4 -78.438651809
C2H6 -79.674403076
CH -38.410308029
CH2_1A1 -39.061274557
CH2_3B1 -39.077790529
CH3 -39.760940464
CH3Cl -499.56590421
CH4 -40.43807905
CN -92.56738168
CO -113.15552855
CO2 -188.32717173
CS -435.69269106
Cl -459.67175706
Cl2 -919.42662216
ClF -559.37982069
ClO -534.73433032
F -99.620306531
F2 -199.29566025
H -0.499809811302
H2CO -114.33367415
H2O -76.33220144
H2O2 -151.35850867
H2S -398.93538128
H3COH -115.5507083
H3CSH -438.16891028
HCN -93.275068419
HCO -113.6840405
HCl -460.33719189
HF -100.33835076
HOCl -535.39466875
Li -7.4460657819
Li2 -14.930948732
LiF -107.27846722
LiH -8.0366472499
Mg -199.6660607
N -54.514566274
N2 -109.37387164
N2H4 -111.69862476
NH -55.140575957
NH2 -55.793569123
NH3 -56.473175905
NO -129.71694091
Na -161.86981399
Na2 -323.76908346
NaCl -621.69045136
O -74.973856232
O2 -150.12866633
OH -75.637659905
P -340.82095217
P2 -681.807061
PH2 -342.05649591
PH3 -342.69244896
S -397.65326254
S2 -795.45520243
SO -472.80969666
SO2 -547.97085254
Si -288.93303775
Si2 -577.97799428
Si2H6 -581.69482092
SiH2_1A1 -290.17069717
SiH2_3B1 -290.13876207
SiH3 -290.78647253
SiH4 -291.43734995
SiO -364.19480876

68
Big_data/Mixed_core/vtz/data_CC_vtz_g09 Normal file
View File

@ -0,0 +1,68 @@
Be -0.14623790138D+02
BeH -0.15202843607D+02
C -0.37780672288D+02
C2H2 -0.77187424777D+02
C2H4 -0.78438651809D+02
C2H6 -0.79674403076D+02
CH -0.38410308029D+02
CH2_1A1 -0.39061274557D+02
CH2_3B1 -0.39077790529D+02
CH3 -0.39760940464D+02
CH3Cl -0.49956590421D+03
CH4 -0.40438079050D+02
CN -0.92567381680D+02
CO -0.11315552855D+03
CO2 -0.18832717173D+03
CS -0.43569269106D+03
Cl -0.45967175706D+03
Cl2 -0.91942662216D+03
ClF -0.55937982069D+03
ClO -0.53473433032D+03
F -0.99620306531D+02
F2 -0.19929566025D+03
H -0.499809811302
H2CO -0.11433367415D+03
H2O -0.76332201440D+02
H2O2 -0.15135850867D+03
H2S -0.39893538128D+03
H3COH -0.11555070830D+03
H3CSH -0.43816891028D+03
HCN -0.93275068419D+02
HCO -0.11368404050D+03
HCl -0.46033719189D+03
HF -0.10033835076D+03
HOCl -0.53539466875D+03
Li -0.74460657819D+01
Li2 -0.14930948732D+02
LiF -0.10727846722D+03
LiH -0.80366472499D+01
Mg -0.19966606070D+03
N -0.54514566274D+02
N2 -0.10937387164D+03
N2H4 -0.11169862476D+03
NH -0.55140575957D+02
NH2 -0.55793569123D+02
NH3 -0.56473175905D+02
NO -0.12971694091D+03
Na -0.16186981399D+03
Na2 -0.32376908346D+03
NaCl -0.62169045136D+03
O -0.74973856232D+02
O2 -0.15012866633D+03
OH -0.75637659905D+02
P -0.34082095217D+03
P2 -0.68180706100D+03
PH2 -0.34205649591D+03
PH3 -0.34269244896D+03
S -0.39765326254D+03
S2 -0.79545520243D+03
SO -0.47280969666D+03
SO2 -0.54797085254D+03
Si -0.28893303775D+03
Si2 -0.57797799428D+03
Si2H6 -0.58169482092D+03
SiH2_1A1 -0.29017069717D+03
SiH2_3B1 -0.29013876207D+03
SiH3 -0.29078647253D+03
SiH4 -0.29143734995D+03
SiO -0.36419480876D+03

68
Big_data/Mixed_core/vtz/data_HF_vtz Normal file
View File

@ -0,0 +1,68 @@
Be -14.57287346825271
BeH -15.15206343502708
C -37.68670805140204
C2H2 -76.84974522333661
C2H4 -78.06379821004553
C2H6 -79.25955458416693
CH -38.27667596679590
CH2_1A1 -38.89174430413944
CH2_3B1 -38.93203982527262
CH3 -39.57284524401498
CH3Cl -499.1475385042579
CH4 -40.21321494661727
CN -92.21791957830477
CO -112.7800150875000
CO2 -187.7065977685389
CS -435.3523858921484
Cl -459.4798365835574
Cl2 -918.9983349505171
ClF -558.9001225353065
ClO -534.2964876399504
F -99.40093527229371
F2 -198.7548734618071
H -0.4998098113018435
H2CO -113.9117970698719
H2O -76.05674561035146
H2O2 -150.8360942994446
H2S -398.7127820525490
H3COH -115.0889211523879
H3CSH -437.7562436496634
HCN -92.90824524729561
HCO -113.2867026835059
HCl -460.1066813309198
HF -100.0578909663864
HOCl -534.9187937925880
Li -7.432678855856072
Li2 -14.87158417233550
LiF -106.9801204660351
LiH -7.986647754419305
Mg -199.6133474138453
N -54.39735784511185
N2 -108.9832538669589
N2H4 -111.2236093061437
NH -54.97327941489279
NH2 -55.58064355849948
NH3 -56.21735962068936
NO -129.2889183157608
Na -161.8579959440227
Na2 -323.7145598827865
NaCl -621.4535390473015
O -74.80564442257051
O2 -149.6527978586321
OH -75.41418409285936
P -340.7159838199397
P2 -681.4895770486576
PH2 -341.8813296277357
PH3 -342.4871626164872
S -397.5036123554730
S2 -795.0810068096927
SO -472.3845097372063
SO2 -547.2856189439703
Si -288.8521514957108
Si2 -577.7737250529183
Si2H6 -581.3708507653093
SiH2_1A1 -290.0303049379488
SiH2_3B1 -290.0217333471965
SiH3 -290.6386967179791
SiH4 -291.2605464697609
SiO -363.8387084740871

68
Big_data/Mixed_core/vtz/data_HF_vtz_g09 Normal file
View File

@ -0,0 +1,68 @@
Be -14.5728734683
BeH -15.1520634336
C -37.6867080510
C2H2 -76.8497451593
C2H4 -78.0637981585
C2H6 -79.2595545398
CH -38.2766759531
CH2_1A1 -38.8917442758
CH2_3B1 -38.9320398031
CH3 -39.5728452023
CH3Cl -499.147538456
CH4 -40.2132149128
CN -92.2179193957
CO -112.780014938
CO2 -187.706597478
CS -435.352385868
Cl -459.479836512
Cl2 -918.998334741
ClF -558.900122361
ClO -534.296487509
F -99.4009352589
F2 -198.754873468
H -0.499809811302
H2CO -113.911797007
H2O -76.0567455313
H2O2 -150.836094251
H2S -398.712782062
H3COH -115.088921072
H3CSH -437.756243637
HCN -92.9082451344
HCO -113.286702635
HCl -460.106681304
HF -100.057890899
HOCl -534.918793658
Li -7.43267885824
Li2 -14.8715841772
LiF -106.980120380
LiH -7.98664775728
Mg -199.613347406
N -54.3973578376
N2 -108.983253708
N2H4 -111.223609225
NH -54.9732793879
NH2 -55.5806435313
NH3 -56.2173595670
NO -129.288918187
Na -161.857995939
Na2 -323.714559865
NaCl -621.453539083
O -74.8056444139
O2 -149.652797894
OH -75.4141840338
P -340.715983797
P2 -681.489576996
PH2 -341.881329608
PH3 -342.487162587
S -397.503612308
S2 -795.081006697
SO -472.384509583
SO2 -547.285618713
Si -288.852151488
Si2 -577.773725037
Si2H6 -581.370850734
SiH2_1A1 -290.030181359
SiH2_3B1 -290.021645441
SiH3 -290.638696702
SiH4 -291.260546456
SiO -363.838708411

68
Big_data/Mixed_core/vtz/data_LDA_vtz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0327989598 -0.0327989598
BeH -0.0333801539 -0.0333801539
C -0.0401180931 -0.0082170012
C2H2 -0.0846907991 -0.0285670680
C2H4 -0.0861738057 -0.0305819505
C2H6 -0.0878086275 -0.0330794992
CH -0.0414726030 -0.0113089160
CH2_1A1 -0.0429234590 -0.0139175032
CH2_3B1 -0.0407741586 -0.0120329904
CH3 -0.0431000736 -0.0152105043
CH3Cl -0.3170219303 -0.0492907271
CH4 -0.0447416356 -0.0174931129
CN -0.0910279914 -0.0310474769
CO -0.1011619981 -0.0405239904
CO2 -0.1600466096 -0.0706050744
CS -0.3042301655 -0.0353892900
Cl -0.2716002787 -0.0303364272
Cl2 -0.5460300760 -0.0650948749
ClF -0.3416937299 -0.0696976163
ClO -0.3313872875 -0.0593748094
F -0.0670869374 -0.0350413971
F2 -0.1365021988 -0.0732336749
H -0.0000000000 -0.0000000000
H2CO -0.1022983288 -0.0437820557
H2O -0.0618798151 -0.0313983132
H2O2 -0.1209514091 -0.0593992429
H2S -0.2625301206 -0.0247925688
H3COH -0.1046055790 -0.0467469333
H3CSH -0.3062867717 -0.0410707426
HCN -0.0920116133 -0.0338793784
HCO -0.1011986577 -0.0415562746
HCl -0.2732842838 -0.0329631992
HF -0.0702758722 -0.0390515788
HOCl -0.3334355943 -0.0622013870
Li -0.0252407586 -0.0252407586
Li2 -0.0505527036 -0.0505527036
LiF -0.0971317138 -0.0658197256
LiH -0.0267228684 -0.0267228684
Mg -0.2379278391 -0.1964955151
N -0.0449296695 -0.0125744500
N2 -0.0988053590 -0.0387037497
N2H4 -0.1038666453 -0.0452949086
NH -0.0480086507 -0.0170390457
NH2 -0.0506701293 -0.0207134036
NH3 -0.0527275152 -0.0237231901
NO -0.1075265106 -0.0462008929
Na -0.2349287586 -0.1935836879
Na2 -0.4677274364 -0.3850801760
NaCl -0.5102265837 -0.2285891276
O -0.0561024762 -0.0238187957
O2 -0.1157786835 -0.0534033907
OH -0.0592857464 -0.0280217832
P -0.2454871270 -0.0100369599
P2 -0.4998236961 -0.0319527336
PH2 -0.2487133414 -0.0156071588
PH3 -0.2494577700 -0.0176393280
S -0.2596834599 -0.0197274715
S2 -0.5235551985 -0.0460842388
SO -0.3199384469 -0.0499824101
SO2 -0.3811127705 -0.0820619255
Si -0.2347189528 -0.0062704310
Si2 -0.4721940381 -0.0172961327
Si2H6 -0.4737710886 -0.0257169440
SiH2_1A1 -0.2328012114 -0.0086983106
SiH2_3B1 -0.2313789330 -0.0075890537
SiH3 -0.2362603214 -0.0110112545
SiH4 -0.2369354578 -0.0131215091
SiO -0.2975595719 -0.0389182995

68
Big_data/Mixed_core/vtz/data_PBE_vtz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0325306569 -0.0325306569
BeH -0.0331945924 -0.0331945924
C -0.0411684378 -0.0064934805
C2H2 -0.0883732390 -0.0259435093
C2H4 -0.0894688457 -0.0275858499
C2H6 -0.0906831431 -0.0296264968
CH -0.0429427220 -0.0097237689
CH2_1A1 -0.0444852842 -0.0123189367
CH2_3B1 -0.0421091779 -0.0102436051
CH3 -0.0443770562 -0.0134047565
CH3Cl -0.3861816724 -0.0451000521
CH4 -0.0459282042 -0.0155996637
CN -0.0966230050 -0.0287792593
CO -0.1095163979 -0.0393579515
CO2 -0.1746428416 -0.0690569677
CS -0.3683411313 -0.0319566099
Cl -0.3388054959 -0.0275037956
Cl2 -0.6813286632 -0.0601464762
ClF -0.4182560263 -0.0681354064
ClO -0.4044993952 -0.0562403873
F -0.0753008898 -0.0355395040
F2 -0.1540322978 -0.0751839636
H 0.0000000000 0.0000000000
H2CO -0.1100983348 -0.0420315324
H2O -0.0674334833 -0.0305928982
H2O2 -0.1321928738 -0.0580857532
H2S -0.3241387118 -0.0219066781
H3COH -0.1118310819 -0.0444610579
H3CSH -0.3695069357 -0.0366441645
HCN -0.0977864159 -0.0316200817
HCO -0.1091038503 -0.0399240074
HCl -0.3407775618 -0.0302917498
HF -0.0790432028 -0.0398935587
HOCl -0.4066943011 -0.0590760649
Li -0.0238585092 -0.0238585092
Li2 -0.0476676782 -0.0476676782
LiF -0.1040266425 -0.0648428704
LiH -0.0251196239 -0.0251196239
Mg -0.2784696629 -0.2484175599
N -0.0468916519 -0.0102291243
N2 -0.1065178723 -0.0369264156
N2H4 -0.1105120995 -0.0422192119
NH -0.0505967515 -0.0150244755
NH2 -0.0536156340 -0.0189025185
NH3 -0.0558408576 -0.0219794921
NO -0.1168990468 -0.0446282721
Na -0.2691503667 -0.2394291191
Na2 -0.5365325185 -0.4767537691
NaCl -0.6114192833 -0.2712689181
O -0.0606110203 -0.0223520761
O2 -0.1265823150 -0.0518050854
OH -0.0644462185 -0.0269883043
P -0.3015247321 -0.0074829792
P2 -0.6131752059 -0.0277707943
PH2 -0.3050601181 -0.0130259989
PH3 -0.3059083753 -0.0149938440
S -0.3207860166 -0.0166550513
S2 -0.6469358670 -0.0409170166
SO -0.3871355659 -0.0467347673
SO2 -0.4552605964 -0.0793029681
Si -0.2855023506 -0.0045601889
Si2 -0.5740290921 -0.0140049717
Si2H6 -0.5757230504 -0.0215439598
SiH2_1A1 -0.2844021324 -0.0070843332
SiH2_3B1 -0.2829732592 -0.0059503541
SiH3 -0.2872501484 -0.0089573078
SiH4 -0.2879162508 -0.0109089799
SiO -0.3542920898 -0.0366347108

49
Big_data/Mixed_core/vtz/produce_data_DFT.py Executable file
View File

@ -0,0 +1,49 @@
#!/usr/bin/env python2
import sys
basis = sys.argv[1]
filecc = "data_CC_"+basis+"_g09"
fileLDA = "data_LDA_"+basis
filePBE = "data_PBE_"+basis
cc = []
LDA_ful = []
LDA_val = []
PBE_ful = []
PBE_val = []
system = []
with open(filecc, "r") as fp:
for line in fp:
a=line.split()
system.append(a[0])
b = a[1].replace("D","E")
cc.append(float(b))
with open(fileLDA, "r") as fp:
for line in fp:
a=line.split()
LDA_ful.append(float(a[1]))
LDA_val.append(float(a[2]))
with open(filePBE, "r") as fp:
for line in fp:
a=line.split()
PBE_ful.append(float(a[1]))
PBE_val.append(float(a[2]))
file_output_cc = open("data_CC_"+basis,"w+")
file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
icount = 0
for e in cc:
file_output_cc.write(system[icount]+' '+str(e) +'\n')
file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n')
file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
icount += 1

12
Big_data/Mixed_core/vtz/script.sh Executable file
View File

@ -0,0 +1,12 @@
atom=$1
mol=${atom}2
file=$2
Eatom=`grep -w "${atom}" $file | cut -d "-" -f 2`
Emol=` grep -w "${mol}" $file | cut -d "-" -f 2`
Eatom=-${Eatom}
Emol=-${Emol}
echo $Eatom $Emol
de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
echo $de

4
Data_DFT/data_LDA_vdz
View File

@ -61,8 +61,8 @@ SO2 -0.5086885425 -0.1644435016
Si -0.2715108952 -0.0131871202
Si2 -0.5507656768 -0.0356397461
Si2H6 -0.5724035623 -0.0610019011
SiH2_1A1 NaN NaN
SiH2_3B1 NaN NaN
SiH2_1A1 -0.2770785343 -0.0214967547
SiH2_3B1 -0.2747277534 -0.0190260608
SiH3 -0.2833765038 -0.0270707189
SiH4 -0.2881451031 -0.0326034795
SiO -0.3779090216 -0.0791891674

32
Data_DFT/data_LDA_vtz
View File

@ -1,17 +1,6 @@
Be -0.0327989598 -0.0327989598
Cl -0.2716002787 -0.0303364272
C -0.0401180931 -0.0082170012
F -0.0670869374 -0.0350413971
H -0.0000000000 -0.0000000000
Li -0.0252407586 -0.0252407586
Mg -0.2379278391 -0.1964955151
Na -0.2349287586 -0.1935836879
N -0.0449296695 -0.0125744500
O -0.0561024762 -0.0238187957
P -0.2454871270 -0.0100369599
Si -0.2347189528 -0.0062704310
S -0.2596834599 -0.0197274715
BeH -0.0333801539 -0.0333801539
C -0.0401180931 -0.0082170012
C2H2 -0.0846907991 -0.0285670680
C2H4 -0.0861738057 -0.0305819505
C2H6 -0.0878086275 -0.0330794992
@ -20,49 +9,60 @@ CH2_1A1 -0.0429234590 -0.0139175032
CH2_3B1 -0.0407741586 -0.0120329904
CH3 -0.0431000736 -0.0152105043
CH3Cl -0.3170219303 -0.0492907271
CH3SH -0.3062867717 -0.0410707426
CH4 -0.0447416356 -0.0174931129
CN -0.0910279914 -0.0310474769
CO -0.1011619981 -0.0405239904
CO2 -0.1600466096 -0.0706050744
CS -0.3042301655 -0.0353892900
Cl -0.2716002787 -0.0303364272
Cl2 -0.5460300760 -0.0650948749
ClF -0.3416937299 -0.0696976163
ClF -0.3414703156 -0.0695192538
ClO -0.3313872875 -0.0593748094
F -0.0670869374 -0.0350413971
F2 -0.1365021988 -0.0732336749
H -0.0000000000 -0.0000000000
H2CO -0.1022983288 -0.0437820557
H2O -0.0618798151 -0.0313983132
H2O2 -0.1209514091 -0.0593992429
H2S -0.2625301206 -0.0247925688
H3COH -0.1046055790 -0.0467469333
CH3SH -0.3062867717 -0.0410707426
HCN -0.0920116133 -0.0338793784
HCO -0.1011986577 -0.0415562746
HCl -0.2732842838 -0.0329631992
HF -0.0702758722 -0.0390515788
HOCl -0.3334355943 -0.0622013870
Li -0.0252407586 -0.0252407586
Li2 -0.0505527036 -0.0505527036
LiF -0.0971317138 -0.0658197256
LiH -0.0267228684 -0.0267228684
Mg -0.2379278391 -0.1964955151
N -0.0449296695 -0.0125744500
N2 -0.0988053590 -0.0387037497
N2H4 -0.1038666453 -0.0452949086
NH -0.0480086507 -0.0170390457
NH2 -0.0506701293 -0.0207134036
NH3 -0.0527275152 -0.0237231901
NO -0.1075265106 -0.0462008929
Na -0.2349287586 -0.1935836879
Na2 -0.4677274364 -0.3850801760
NaCl -0.5102265837 -0.2285891276
O -0.0561024762 -0.0238187957
O2 -0.1157786835 -0.0534033907
OH -0.0592857464 -0.0280217832
P -0.2454871270 -0.0100369599
P2 -0.4998236961 -0.0319527336
PH2 -0.2487133414 -0.0156071588
PH3 -0.2494577700 -0.0176393280
S -0.2596834599 -0.0197274715
S2 -0.5235551985 -0.0460842388
SO -0.3199384469 -0.0499824101
SO2 -0.3811127705 -0.0820619255
Si -0.2347189528 -0.0062704310
Si2 -0.4721940381 -0.0172961327
Si2H6 -0.4737710886 -0.0257169440
SiH2_1A1 NaN NaN
SiH2_3B1 NaN NaN
SiH2_1A1 -0.2328012114 -0.0086983106
SiH2_3B1 -0.2313789330 -0.0075890537
SiH3 -0.2362603214 -0.0110112545
SiH4 -0.2369354578 -0.0131215091
SiO -0.2975595719 -0.0389182995

30
Data_DFT/data_PBE_vdz
View File

@ -1,17 +1,6 @@
Be -0.0373495444 -0.0373495444
Cl -0.3885209083 -0.0560078694
C -0.0555290731 -0.0154408226
F -0.1223201573 -0.0803409119
H 0.0000000000 0.0000000000
Li -0.0330698781 -0.0330698781
Mg -0.2896236416 -0.2609346054
Na -0.2785333650 -0.2497469380
N -0.0668413610 -0.0241885640
O -0.0939427871 -0.0513523073
P -0.3312195545 -0.0157751787
Si -0.3163287916 -0.0097428029
S -0.3584611026 -0.0345136617
BeH -0.0410353249 -0.0410353249
C -0.0555290731 -0.0154408226
C2H2 -0.1449749881 -0.0671603762
C2H4 -0.1513278397 -0.0737412090
C2H6 -0.1584151508 -0.0811723311
@ -20,49 +9,60 @@ CH2_1A1 -0.0719888543 -0.0331095335
CH2_3B1 -0.0671338360 -0.0278347317
CH3 -0.0758564859 -0.0370715429
CH3Cl -0.4733004748 -0.1026996287
CH3SH -0.4492819889 -0.0880480425
CH4 -0.0822254875 -0.0437158999
CN -0.1500879138 -0.0703613330
CO -0.1726132269 -0.0919640581
CO2 -0.2831236534 -0.1616481462
CS -0.4329368116 -0.0703841291
Cl -0.3885209083 -0.0560078694
Cl2 -0.7871856722 -0.1227184008
ClF -0.5211913520 -0.1475015946
ClO -0.4957172706 -0.1218540945
F -0.1223201573 -0.0803409119
F2 -0.2533785738 -0.1698863231
H 0.0000000000 0.0000000000
H2CO -0.1821036470 -0.1020535445
H2O -0.1151843702 -0.0739483867
H2O2 -0.2202808130 -0.1375984600
H2S -0.3717446584 -0.0492649617
H3COH -0.1907827429 -0.1110545651
CH3SH -0.4492819889 -0.0880480425
HCN -0.1580317403 -0.0784949888
HCO -0.1757336411 -0.0954157746
HCl -0.3958443424 -0.0640517843
HF -0.1336185503 -0.0921053995
HOCl -0.5036558536 -0.1302953182
Li -0.0330698781 -0.0330698781
Li2 -0.0673607104 -0.0673607104
LiF -0.1679773531 -0.1266139230
LiH -0.0373274808 -0.0373274808
Mg -0.2896236416 -0.2609346054
N -0.0668413610 -0.0241885640
N2 -0.1710255251 -0.0897902826
N2H4 -0.1885832595 -0.1081508455
NH -0.0791062491 -0.0377205891
NH2 -0.0893357924 -0.0487478190
NH3 -0.0977273295 -0.0575625902
NO -0.1874295428 -0.1053610308
Na -0.2785333650 -0.2497469380
Na2 -0.5577420799 -0.5000361560
NaCl -0.6776475844 -0.3171056901
O -0.0939427871 -0.0513523073
O2 -0.2036915694 -0.1205526547
OH -0.1056053338 -0.0639339670
P -0.3312195545 -0.0157751787
P2 -0.6883597046 -0.0595575128
PH2 -0.3449442313 -0.0310183698
PH3 -0.3499867422 -0.0366850358
S -0.3584611026 -0.0345136617
S2 -0.7311532954 -0.0845961237
SO -0.4682625281 -0.1038642151
SO2 -0.5831776854 -0.1790800416
Si -0.3163287916 -0.0097428029
Si2 -0.6427586203 -0.0306099293
Si2H6 -0.6640790687 -0.0543639312
SiH2_1A1 NaN NaN
SiH2_3B1 NaN NaN
SiH2_1A1 -0.3228807680 -0.0182802113
SiH2_3B1 -0.3202698623 -0.0156271327
SiH3 -0.3285303494 -0.0232836139
SiH4 -0.3334803690 -0.0287158979
SiO -0.4311888674 -0.0836659882

32
Data_DFT/data_PBE_vtz
View File

@ -1,17 +1,6 @@
Be -0.0325306569 -0.0325306569
Cl -0.3388054959 -0.0275037956
C -0.0411684378 -0.0064934805
F -0.0753008898 -0.0355395040
H 0.0000000000 0.0000000000
Li -0.0238585092 -0.0238585092
Mg -0.2784696629 -0.2484175599
Na -0.2691503667 -0.2394291191
N -0.0468916519 -0.0102291243
O -0.0606110203 -0.0223520761
P -0.3015247321 -0.0074829792
Si -0.2855023506 -0.0045601889
S -0.3207860166 -0.0166550513
BeH -0.0331945924 -0.0331945924
C -0.0411684378 -0.0064934805
C2H2 -0.0883732390 -0.0259435093
C2H4 -0.0894688457 -0.0275858499
C2H6 -0.0906831431 -0.0296264968
@ -20,49 +9,60 @@ CH2_1A1 -0.0444852842 -0.0123189367
CH2_3B1 -0.0421091779 -0.0102436051
CH3 -0.0443770562 -0.0134047565
CH3Cl -0.3861816724 -0.0451000521
CH3SH -0.3695069357 -0.0366441645
CH4 -0.0459282042 -0.0155996637
CN -0.0966230050 -0.0287792593
CO -0.1095163979 -0.0393579515
CO2 -0.1746428416 -0.0690569677
CS -0.3683411313 -0.0319566099
Cl -0.3388054959 -0.0275037956
Cl2 -0.6813286632 -0.0601464762
ClF -0.4182560263 -0.0681354064
ClF -0.4179615358 -0.0680536891
ClO -0.4044993952 -0.0562403873
F -0.0753008898 -0.0355395040
F2 -0.1540322978 -0.0751839636
H 0.0000000000 0.0000000000
H2CO -0.1100983348 -0.0420315324
H2O -0.0674334833 -0.0305928982
H2O2 -0.1321928738 -0.0580857532
H2S -0.3241387118 -0.0219066781
H3COH -0.1118310819 -0.0444610579
CH3SH -0.3695069357 -0.0366441645
HCN -0.0977864159 -0.0316200817
HCO -0.1091038503 -0.0399240074
HCl -0.3407775618 -0.0302917498
HF -0.0790432028 -0.0398935587
HOCl -0.4066943011 -0.0590760649
Li -0.0238585092 -0.0238585092
Li2 -0.0476676782 -0.0476676782
LiF -0.1040266425 -0.0648428704
LiH -0.0251196239 -0.0251196239
Mg -0.2784696629 -0.2484175599
N -0.0468916519 -0.0102291243
N2 -0.1065178723 -0.0369264156
N2H4 -0.1105120995 -0.0422192119
NH -0.0505967515 -0.0150244755
NH2 -0.0536156340 -0.0189025185
NH3 -0.0558408576 -0.0219794921
NO -0.1168990468 -0.0446282721
Na -0.2691503667 -0.2394291191
Na2 -0.5365325185 -0.4767537691
NaCl -0.6114192833 -0.2712689181
O -0.0606110203 -0.0223520761
O2 -0.1265823150 -0.0518050854
OH -0.0644462185 -0.0269883043
P -0.3015247321 -0.0074829792
P2 -0.6131752059 -0.0277707943
PH2 -0.3050601181 -0.0130259989
PH3 -0.3059083753 -0.0149938440
S -0.3207860166 -0.0166550513
S2 -0.6469358670 -0.0409170166
SO -0.3871355659 -0.0467347673
SO2 -0.4552605964 -0.0793029681
Si -0.2855023506 -0.0045601889
Si2 -0.5740290921 -0.0140049717
Si2H6 -0.5757230504 -0.0215439598
SiH2_1A1 NaN NaN
SiH2_3B1 NaN NaN
SiH2_1A1 -0.2844021324 -0.0070843332
SiH2_3B1 -0.2829732592 -0.0059503541
SiH3 -0.2872501484 -0.0089573078
SiH4 -0.2879162508 -0.0109089799
SiO -0.3542920898 -0.0366347108

BIN
Data_DFT/data_QP_GE_klopper.tar
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Binary file not shown.

9
G09/C2/C2_v5z.inp Normal file
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@ -0,0 +1,9 @@
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
C,1,CC
CC=1.2425

18447
G09/C2/C2_v5z.out Normal file
View File

File diff suppressed because it is too large Load Diff

9
G09/C2/C2_vdz.inp Normal file
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@ -0,0 +1,9 @@
#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
C
C,1,CC
CC=1.2425

1286
G09/C2/C2_vdz.out Normal file
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File diff suppressed because it is too large Load Diff

9
G09/C2/C2_vqz.inp Normal file
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@ -0,0 +1,9 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,1
C
C,1,CC
CC=1.2425

7388
G09/C2/C2_vqz.out Normal file
View File

File diff suppressed because it is too large Load Diff

9
G09/C2/C2_vtz.inp Normal file
View File

@ -0,0 +1,9 @@
#p ROCCSD(T) cc-pVTZ pop=full gfprint
G2
0,1
C
C,1,CC
CC=1.2425

2854
G09/C2/C2_vtz.out Normal file
View File

File diff suppressed because it is too large Load Diff

8
G09/C2/C_v5z.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,3
C

5415
G09/C2/C_v5z.out Normal file
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File diff suppressed because it is too large Load Diff

8
G09/C2/C_vdz.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,3
C

849
G09/C2/C_vdz.out Normal file
View File

@ -0,0 +1,849 @@
Entering Gaussian System, Link 0=g09
Input=C_vdz.inp
Output=C_vdz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42372/Gau-42535.inp" -scrdir="/mnt/beegfs/tmpdir/42372/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 42536.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
1-Apr-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Apr 1 18:12:07 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
C
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1
IAtWgt= 12
AtmWgt= 12.0000000
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 6.0000000
Leave Link 101 at Mon Apr 1 18:12:07 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry C(3)
Framework group OH[O(C)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 18:12:07 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 2 primitive shells out of 22 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
0.5500000000D+00 0.1000000000D+01
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 2 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
4 alpha electrons 2 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Apr 1 18:12:07 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 14 RedAO= T EigKep= 5.63D-01 NBF= 5 1 1 1 0 2 2 2
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
Leave Link 302 at Mon Apr 1 18:12:07 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 18:12:07 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.52D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -37.5235082275541
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G)
(T2G) (T2G)
Leave Link 401 at Mon Apr 1 18:12:08 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
LenX= 33530566 LenY= 33529684
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -37.6788169347414
DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -37.6788169347414 IErMin= 1 ErrMin= 4.77D-02
ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.12D-02
IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.152 Goal= None Shift= 0.000
GapD= 0.152 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=5.51D-03 MaxDP=4.65D-02 OVMax= 1.34D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6805000852791 Delta-E= -0.001683150538 Rises=F Damp=T
DIIS: error= 2.35D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -37.6805000852791 IErMin= 2 ErrMin= 2.35D-02
ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 1.12D-02
IDIUse=3 WtCom= 7.65D-01 WtEn= 2.35D-01
Coeff-Com: -0.768D+00 0.177D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.587D+00 0.159D+01
Gap= 0.135 Goal= None Shift= 0.000
RMSDP=1.21D-03 MaxDP=7.72D-03 DE=-1.68D-03 OVMax= 3.51D-03
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6821944452183 Delta-E= -0.001694359939 Rises=F Damp=F
DIIS: error= 4.83D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -37.6821944452183 IErMin= 3 ErrMin= 4.83D-03
ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 2.49D-03
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02
Coeff-Com: -0.358D+00 0.686D+00 0.672D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.341D+00 0.653D+00 0.688D+00
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=8.59D-04 MaxDP=9.00D-03 DE=-1.69D-03 OVMax= 9.41D-04
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6823847967889 Delta-E= -0.000190351571 Rises=F Damp=F
DIIS: error= 1.81D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03
ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.97D-04
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02
Coeff-Com: -0.581D+00 0.110D+01 0.144D+01-0.959D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.571D+00 0.108D+01 0.142D+01-0.924D+00
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=3.53D-04 MaxDP=3.74D-03 DE=-1.90D-04 OVMax= 2.77D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6823294033798 Delta-E= 0.000055393409 Rises=F Damp=F
DIIS: error= 2.99D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03
ErrMax= 2.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-05 BMatP= 2.62D-05
IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01
Rare condition: small coef for last iteration: 0.000D+00
Coeff-Com: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01
Gap= 0.138 Goal= None Shift= 0.000
RMSDP=9.52D-04 MaxDP=9.96D-03 DE= 5.54D-05 OVMax= 1.18D-03
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6824177958124 Delta-E= -0.000088392433 Rises=F Damp=F
DIIS: error= 9.31D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -37.6824177958124 IErMin= 6 ErrMin= 9.31D-05
ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-08 BMatP= 2.62D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01
Coeff: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01
Gap= 0.138 Goal= None Shift= 0.000
RMSDP=2.68D-05 MaxDP=2.81D-04 DE=-8.84D-05 OVMax= 3.23D-05
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6824178810880 Delta-E= -0.000000085276 Rises=F Damp=F
DIIS: error= 6.18D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -37.6824178810880 IErMin= 7 ErrMin= 6.18D-06
ErrMax= 6.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 6.94D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01
Coeff-Com: 0.106D+01
Coeff: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01
Coeff: 0.106D+01
Gap= 0.138 Goal= None Shift= 0.000
RMSDP=1.72D-06 MaxDP=1.81D-05 DE=-8.53D-08 OVMax= 2.03D-06
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6824178814615 Delta-E= -0.000000000373 Rises=F Damp=F
DIIS: error= 5.97D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -37.6824178814615 IErMin= 8 ErrMin= 5.97D-07
ErrMax= 5.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 3.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02
Coeff-Com: -0.104D+00 0.110D+01
Coeff: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02
Coeff: -0.104D+00 0.110D+01
Gap= 0.138 Goal= None Shift= 0.000
RMSDP=1.86D-07 MaxDP=1.95D-06 DE=-3.73D-10 OVMax= 2.23D-07
Cycle 9 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6824178814650 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 6.05D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -37.6824178814650 IErMin= 9 ErrMin= 6.05D-09
ErrMax= 6.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-16 BMatP= 2.86D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 9 BigCof= 0.00 CofMax= 10.00 Det=-2.40D-28
Inversion failed. Reducing to 8 matrices.
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det=-7.77D-23
Inversion failed. Reducing to 7 matrices.
Large coefficients: NSaved= 7 BigCof= 0.00 CofMax= 10.00 Det=-8.27D-23
Inversion failed. Reducing to 6 matrices.
Coeff-Com: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00
Coeff: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00
Gap= 0.138 Goal= None Shift= 0.000
RMSDP=1.87D-09 MaxDP=1.96D-08 DE=-3.52D-12 OVMax= 2.25D-09
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -37.6824178815 A.U. after 9 cycles
NFock= 9 Conv=0.19D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 3.768242066609D+01 PE=-8.812950701280D+01 EE= 1.276466846525D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Mon Apr 1 18:12:08 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 1.52D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.09D-04
Largest core mixing into a valence orbital is 4.33D-05
Largest valence mixing into a core orbital is 1.90D-04
Largest core mixing into a valence orbital is 1.24D-04
Range of M.O.s used for correlation: 2 14
NBasis= 14 NAE= 4 NBE= 2 NFC= 1 NFV= 0
NROrb= 13 NOA= 3 NOB= 1 NVA= 10 NVB= 12
Singles contribution to E2= -0.2826397644D-02
Leave Link 801 at Mon Apr 1 18:12:08 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 3 LenV= 33387606
LASXX= 326 LTotXX= 326 LenRXX= 326
LTotAB= 470 MaxLAS= 4680 LenRXY= 4680
NonZer= 5499 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 725902
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 3.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 1 LenV= 33387606
LASXX= 126 LTotXX= 126 LenRXX= 1560
LTotAB= 113 MaxLAS= 1560 LenRXY= 113
NonZer= 1833 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 722569
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.3493668254D-02 E2= -0.9475761797D-02
alpha-beta T2 = 0.1805713764D-01 E2= -0.4322584956D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1011447164D+01
E2 = -0.5552800900D-01 EUMP2 = -0.37737945890469D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.37682417881D+02 E(PMP2)= -0.37737945890D+02
Leave Link 804 at Mon Apr 1 18:12:09 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
MP4(R+Q)= 0.16634287D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 6.8661680D-03 conv= 1.00D-05.
RLE energy= -0.0545111992
E3= -0.15596143D-01 EROMP3= -0.37753542033D+02
E4(SDQ)= -0.41388599D-02 ROMP4(SDQ)= -0.37757680893D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.54490572E-01 E(Corr)= -37.736908454
NORM(A)= 0.10109880D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 9.9544661D-02 conv= 1.00D-05.
RLE energy= -0.0554843881
DE(Corr)= -0.69778896E-01 E(CORR)= -37.752196778 Delta=-1.53D-02
NORM(A)= 0.10114096D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 9.5302171D-02 conv= 1.00D-05.
RLE energy= -0.0637102690
DE(Corr)= -0.70063583E-01 E(CORR)= -37.752481465 Delta=-2.85D-04
NORM(A)= 0.10156851D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 5.9080002D-02 conv= 1.00D-05.
RLE energy= -0.0709432685
DE(Corr)= -0.72742507E-01 E(CORR)= -37.755160388 Delta=-2.68D-03
NORM(A)= 0.10203034D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 2.6955864D-02 conv= 1.00D-05.
RLE energy= -0.0794143663
DE(Corr)= -0.75069426E-01 E(CORR)= -37.757487307 Delta=-2.33D-03
NORM(A)= 0.10265991D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 1.1151265D-02 conv= 1.00D-05.
RLE energy= -0.0768732804
DE(Corr)= -0.77718158E-01 E(CORR)= -37.760136040 Delta=-2.65D-03
NORM(A)= 0.10245704D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 3.7513555D-04 conv= 1.00D-05.
RLE energy= -0.0769392020
DE(Corr)= -0.76916520E-01 E(CORR)= -37.759334401 Delta= 8.02D-04
NORM(A)= 0.10246399D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 3.8187944D-05 conv= 1.00D-05.
RLE energy= -0.0769468914
DE(Corr)= -0.76944329E-01 E(CORR)= -37.759362210 Delta=-2.78D-05
NORM(A)= 0.10246467D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 4.7066666D-06 conv= 1.00D-05.
RLE energy= -0.0769471184
DE(Corr)= -0.76946970E-01 E(CORR)= -37.759364851 Delta=-2.64D-06
NORM(A)= 0.10246472D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 8.7125509D-07 conv= 1.00D-05.
RLE energy= -0.0769471960
DE(Corr)= -0.76947159E-01 E(CORR)= -37.759365040 Delta=-1.89D-07
NORM(A)= 0.10246473D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 1.4748395D-07 conv= 1.00D-05.
RLE energy= -0.0769471734
DE(Corr)= -0.76947186E-01 E(CORR)= -37.759365067 Delta=-2.69D-08
NORM(A)= 0.10246473D+01
CI/CC converged in 11 iterations to DelEn=-2.69D-08 Conv= 1.00D-07 ErrA1= 1.47D-07 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 2 2 5 3 -0.123397D+00
Largest amplitude= 1.23D-01
Time for triples= 0.57 seconds.
T4(CCSD)= -0.95057434D-03
T5(CCSD)= -0.86857622D-05
CCSD(T)= -0.37760324327D+02
Discarding MO integrals.
Leave Link 913 at Mon Apr 1 18:12:15 2019, MaxMem= 33554432 cpu: 2.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A1G) (?A) (?A)
Virtual (?A) (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G)
(EG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022
Alpha virt. eigenvalues -- 0.03718 0.63520 0.63520 0.71549 0.72115
Alpha virt. eigenvalues -- 1.33549 1.33549 1.36099 1.36099 1.36985
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O V
Eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022 0.03718
1 1 C 1S 0.99782 -0.21529 0.00000 0.00000 0.00000
2 2S 0.01345 0.49527 0.00000 0.00000 0.00000
3 3S -0.00363 0.58049 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.46364
5 4PY 0.00000 0.00000 0.00000 0.66883 0.00000
6 4PZ 0.00000 0.00000 0.66883 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.67348
8 5PY 0.00000 0.00000 0.00000 0.46883 0.00000
9 5PZ 0.00000 0.00000 0.46883 0.00000 0.00000
10 6D 0 0.00022 0.00126 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 -0.00038 -0.00218 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V (A1G)--V (EG)--V
Eigenvalues -- 0.63520 0.63520 0.71549 0.72115 1.33549
1 1 C 1S 0.00000 0.00000 0.00000 -0.05505 0.00000
2 2S 0.00000 0.00000 0.00000 1.60278 0.00000
3 3S 0.00000 0.00000 0.00000 -1.56450 0.00000
4 4PX 0.00000 0.00000 1.08500 0.00000 0.00000
5 4PY 0.00000 -0.97203 0.00000 0.00000 0.00000
6 4PZ -0.97203 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 -0.96882 0.00000 0.00000
8 5PY 0.00000 1.08277 0.00000 0.00000 0.00000
9 5PZ 1.08277 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00266 0.86603
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 -0.00461 0.50000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
(T2G)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 1.33549 1.36099 1.36099 1.36985
1 1 C 1S 0.00000 0.00000 0.00000 -0.00040
2 2S 0.00000 0.00000 0.00000 0.00978
3 3S 0.00000 0.00000 0.00000 -0.00687
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 -0.49999
11 6D+1 0.00000 0.00000 1.00000 0.00000
12 6D-1 1.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.86601
14 6D-2 0.00000 1.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.04200
2 2S -0.09320 0.24547
3 3S -0.12860 0.28745 0.33698
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31357
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00005 0.00063 0.00073 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00009 -0.00108 -0.00126 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.44734
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.21980
9 5PZ 0.31357 0.00000 0.00000 0.21980
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.04200
2 2S -0.09320 0.24547
3 3S -0.12860 0.28745 0.33698
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00005 0.00063 0.00073 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00009 -0.00108 -0.00126 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.08400
2 2S -0.03843 0.49094
3 3S -0.04619 0.46016 0.67397
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.16643
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.44734
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.21980
9 5PZ 0.16643 0.00000 0.00000 0.21980
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00001
14 6D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99938 0.99969 0.99969 0.00000
2 2S 0.91267 0.45634 0.45634 0.00000
3 3S 1.08794 0.54397 0.54397 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.61377 0.61377 0.00000 0.61377
6 4PZ 0.61377 0.61377 0.00000 0.61377
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.38623 0.38623 0.00000 0.38623
9 5PZ 0.38623 0.38623 0.00000 0.38623
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00001 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 C 6.000000
Atomic-Atomic Spin Densities.
1
1 C 2.000000
Mulliken charges and spin densities:
1 2
1 C 0.000000 2.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 13.5786
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.7627 YY= -6.7505 ZZ= -6.7505
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.3252 YY= -0.6626 ZZ= -0.6626
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -4.4388 YYYY= -8.1208 ZZZZ= -8.1208 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.0933 XXZZ= -2.0933 YYZZ= -2.7069
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-8.812950706863D+01 KE= 3.768242066609D+01
Symmetry AG KE= 3.518100849965D+01
Symmetry B1G KE= 1.411052312687D-37
Symmetry B2G KE= 1.411052312687D-37
Symmetry B3G KE=-7.389769023305D-54
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 1.250706083221D+00
Symmetry B2U KE= 1.250706083221D+00
Symmetry B3U KE= 4.689396708865D-33
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -11.346109 16.059047
2 (A1G)--O -0.819058 1.531457
3 O -0.430223 1.250706
4 O -0.430223 1.250706
5 V 0.037182 0.836963
6 V 0.635204 1.806554
7 V 0.635204 1.806554
8 V 0.715486 2.220298
9 (A1G)--V 0.721145 1.966023
10 (EG)--V 1.335493 1.925000
11 (T2G)--V 1.335493 1.925000
12 (T2G)--V 1.360995 1.925000
13 (T2G)--V 1.360995 1.925000
14 (EG)--V 1.369846 1.925013
Total kinetic energy from orbitals= 4.018383283254D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -1.283681 0.641840 0.641840
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.2837 -172.258 -61.466 -57.459 1.0000 0.0000 0.0000
1 C(13) Bbb 0.6418 86.129 30.733 28.729 0.0000 1.0000 0.0000
Bcc 0.6418 86.129 30.733 28.729 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Apr 1 18:12:15 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1(3)\LOOS\01-Apr-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\C\\Version=ES64L-G09R
evD.01\HF=-37.6824179\MP2=-37.7379459\MP3=-37.753542\PUHF=-37.6824179\
PMP2-0=-37.7379459\MP4SDQ=-37.7576809\CCSD=-37.7593651\CCSD(T)=-37.760
3243\RMSD=1.869e-09\PG=OH [O(C1)]\\@
THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY
CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE
Job cpu time: 0 days 0 hours 0 minutes 4.5 seconds.
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 18:12:15 2019.

8
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@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,3
C

2499
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File diff suppressed because it is too large Load Diff

8
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@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVTZ pop=full gfprint
G2
0,3
C

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@ -0,0 +1,10 @@
#! /bin/bash
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
module load g09/d01
for INP in $( ls *.inp ); do
MOL=${INP%.*}
g09 ${MOL}.inp ${MOL}.out
done

0
G09/C2/slurm-42372.out Normal file
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9
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@ -0,0 +1,9 @@
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
F
F,1,FF
FF=1.38792514

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9
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
F
F,1,FF
FF=1.38792514

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#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,1
F
F,1,FF
FF=1.38792514

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9
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@ -0,0 +1,9 @@
#p ROCCSD(T) cc-pVTZ pop=full gfprint
G2
0,1
F
F,1,FF
FF=1.38792514

2822
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8
G09/F2/F_v5z.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,2
F

5357
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8
G09/F2/F_vdz.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,2
F

793
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@ -0,0 +1,793 @@
Entering Gaussian System, Link 0=g09
Input=F_vdz.inp
Output=F_vdz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42437/Gau-41417.inp" -scrdir="/mnt/beegfs/tmpdir/42437/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41418.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
1-Apr-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Apr 1 14:48:25 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
F
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1
IAtWgt= 19
AtmWgt= 18.9984033
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 2.6288670
AtZNuc= 9.0000000
Leave Link 101 at Mon Apr 1 14:48:26 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 9 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry F(2)
Framework group OH[O(F)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 9 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 14:48:26 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 2 primitive shells out of 22 were deleted.
AO basis set (Overlap normalization):
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1471000000D+05 0.7229535153D-03
0.2207000000D+04 0.5569055564D-02
0.5028000000D+03 0.2834429748D-01
0.1426000000D+03 0.1067956983D+00
0.4647000000D+02 0.2878097307D+00
0.1670000000D+02 0.4517054881D+00
0.6356000000D+01 0.2668829077D+00
Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1471000000D+05 0.9329717475D-05
0.5028000000D+03 0.3153039638D-03
0.1426000000D+03 -0.3125687006D-02
0.4647000000D+02 -0.1184270573D-01
0.1670000000D+02 -0.1257376908D+00
0.6356000000D+01 -0.9650219096D-01
0.1316000000D+01 0.1094036315D+01
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.3897000000D+00 0.1000000000D+01
Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
0.2267000000D+02 0.6483402149D-01
0.4977000000D+01 0.3405353598D+00
0.1347000000D+01 0.7346464068D+00
Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.3471000000D+00 0.1000000000D+01
Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
0.1640000000D+01 0.1000000000D+01
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 2 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
5 alpha electrons 4 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Apr 1 14:48:26 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 14 RedAO= T EigKep= 5.91D-01 NBF= 5 1 1 1 0 2 2 2
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
Leave Link 302 at Mon Apr 1 14:48:26 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 14:48:27 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -99.2222381603939
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G)
Leave Link 401 at Mon Apr 1 14:48:27 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
LenX= 33530566 LenY= 33529684
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -99.3689482486251
DIIS: error= 6.67D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -99.3689482486251 IErMin= 1 ErrMin= 6.67D-02
ErrMax= 6.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 2.03D-02
IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.614 Goal= None Shift= 0.000
GapD= 1.614 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.14D-03 MaxDP=3.13D-02 OVMax= 1.03D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3716501951579 Delta-E= -0.002701946533 Rises=F Damp=F
DIIS: error= 5.60D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -99.3716501951579 IErMin= 2 ErrMin= 5.60D-03
ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 2.03D-02
IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02
Coeff-Com: 0.230D-01 0.977D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.217D-01 0.978D+00
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=9.34D-04 MaxDP=6.68D-03 DE=-2.70D-03 OVMax= 8.30D-04
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718318194682 Delta-E= -0.000181624310 Rises=F Damp=F
DIIS: error= 2.68D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -99.3718318194682 IErMin= 3 ErrMin= 2.68D-03
ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-05 BMatP= 2.91D-04
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02
Coeff-Com: -0.182D-01 0.268D+00 0.751D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.177D-01 0.260D+00 0.757D+00
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=2.98D-04 MaxDP=3.14D-03 DE=-1.82D-04 OVMax= 9.41D-04
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718614475826 Delta-E= -0.000029628114 Rises=F Damp=F
DIIS: error= 1.78D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -99.3718614475826 IErMin= 4 ErrMin= 1.78D-04
ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 6.12D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03
Coeff-Com: 0.296D-02-0.791D-01-0.184D+00 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.296D-02-0.789D-01-0.184D+00 0.126D+01
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=5.02D-05 MaxDP=4.08D-04 DE=-2.96D-05 OVMax= 1.48D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718619401377 Delta-E= -0.000000492555 Rises=F Damp=F
DIIS: error= 1.61D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -99.3718619401377 IErMin= 5 ErrMin= 1.61D-06
ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 4.86D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01
Coeff: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=1.86D-07 MaxDP=2.43D-06 DE=-4.93D-07 OVMax= 3.96D-07
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718619401494 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 7.28D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -99.3718619401494 IErMin= 6 ErrMin= 7.28D-08
ErrMax= 7.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-14 BMatP= 2.17D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01
Coeff: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=1.16D-08 MaxDP=9.42D-08 DE=-1.17D-11 OVMax= 5.43D-08
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718619401495 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.95D-09 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -99.3718619401495 IErMin= 7 ErrMin= 5.95D-09
ErrMax= 5.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-16 BMatP= 3.86D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01
Coeff-Com: 0.107D+01
Coeff: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01
Coeff: 0.107D+01
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=7.91D-10 MaxDP=1.01D-08 DE=-5.68D-14 OVMax= 2.36D-09
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -99.3718619401 A.U. after 7 cycles
NFock= 7 Conv=0.79D-09 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 9.937398124718D+01 PE=-2.386479254175D+02 EE= 3.990208223014D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Apr 1 14:48:27 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 4.28D-05
Largest core mixing into a valence orbital is 1.44D-05
Largest valence mixing into a core orbital is 5.94D-05
Largest core mixing into a valence orbital is 3.10D-05
Range of M.O.s used for correlation: 2 14
NBasis= 14 NAE= 5 NBE= 4 NFC= 1 NFV= 0
NROrb= 13 NOA= 4 NOB= 3 NVA= 9 NVB= 10
Singles contribution to E2= -0.2619986399D-02
Leave Link 801 at Mon Apr 1 14:48:28 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33387806
LASXX= 405 LTotXX= 405 LenRXX= 405
LTotAB= 598 MaxLAS= 6240 LenRXY= 6240
NonZer= 7332 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 727541
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 3 LenV= 33387806
LASXX= 326 LTotXX= 326 LenRXX= 4680
LTotAB= 232 MaxLAS= 4680 LenRXY= 232
NonZer= 5499 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 725808
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4247195279D-02 E2= -0.2433253292D-01
alpha-beta T2 = 0.1834802549D-01 E2= -0.1055954125D+00
beta-beta T2 = 0.2032552052D-02 E2= -0.1154501786D-01
ANorm= 0.1012504905D+01
E2 = -0.1440929497D+00 EUMP2 = -0.99515954889864D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.99371861940D+02 E(PMP2)= -0.99515954890D+02
Leave Link 804 at Mon Apr 1 14:48:29 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.10436362D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 4.8302664D-03 conv= 1.00D-05.
RLE energy= -0.1432452175
E3= -0.95727190D-02 EROMP3= -0.99525527609D+02
E4(SDQ)= -0.91239944D-03 ROMP4(SDQ)= -0.99526440008D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.14323987 E(Corr)= -99.515101808
NORM(A)= 0.10123559D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.9326191D-02 conv= 1.00D-05.
RLE energy= -0.1438538589
DE(Corr)= -0.15269463 E(CORR)= -99.524556566 Delta=-9.45D-03
NORM(A)= 0.10124541D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.6102669D-02 conv= 1.00D-05.
RLE energy= -0.1504851482
DE(Corr)= -0.15279305 E(CORR)= -99.524654995 Delta=-9.84D-05
NORM(A)= 0.10136794D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.7330470D-02 conv= 1.00D-05.
RLE energy= -0.1543351045
DE(Corr)= -0.15396566 E(CORR)= -99.525827601 Delta=-1.17D-03
NORM(A)= 0.10145248D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.9693102D-03 conv= 1.00D-05.
RLE energy= -0.1543510678
DE(Corr)= -0.15469273 E(CORR)= -99.526554666 Delta=-7.27D-04
NORM(A)= 0.10145383D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.5834333D-03 conv= 1.00D-05.
RLE energy= -0.1547793891
DE(Corr)= -0.15470108 E(CORR)= -99.526563023 Delta=-8.36D-06
NORM(A)= 0.10146361D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.4370846D-05 conv= 1.00D-05.
RLE energy= -0.1547787778
DE(Corr)= -0.15477910 E(CORR)= -99.526641040 Delta=-7.80D-05
NORM(A)= 0.10146358D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 5.6442299D-06 conv= 1.00D-05.
RLE energy= -0.1547788777
DE(Corr)= -0.15477882 E(CORR)= -99.526640760 Delta= 2.80D-07
NORM(A)= 0.10146358D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 8.9588109D-07 conv= 1.00D-05.
RLE energy= -0.1547788786
DE(Corr)= -0.15477888 E(CORR)= -99.526640820 Delta=-6.05D-08
NORM(A)= 0.10146358D+01
CI/CC converged in 9 iterations to DelEn=-6.05D-08 Conv= 1.00D-07 ErrA1= 8.96D-07 Conv= 1.00D-05
Largest amplitude= 4.76D-02
Time for triples= 1.21 seconds.
T4(CCSD)= -0.94155097D-03
T5(CCSD)= 0.41431909D-04
CCSD(T)= -0.99527540939D+02
Discarding MO integrals.
Leave Link 913 at Mon Apr 1 14:48:52 2019, MaxMem= 33554432 cpu: 3.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A1G) (?A) (?A) (?A)
Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507
Alpha virt. eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104
Alpha virt. eigenvalues -- 3.85587 3.85587 3.93026 3.93026
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O O
Eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507
1 1 F 1S 0.99719 -0.23457 0.00000 0.00000 0.00000
2 2S 0.01386 0.51441 0.00000 0.00000 0.00000
3 3S -0.00250 0.56881 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.68740 0.00000
5 4PY 0.00000 0.00000 0.68740 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.71167
7 5PX 0.00000 0.00000 0.00000 0.46362 0.00000
8 5PY 0.00000 0.00000 0.46362 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.43545
10 6D 0 -0.00031 -0.00122 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V (A1G)--V (EG)--V
Eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104
1 1 F 1S 0.00000 0.00000 0.00000 -0.08471 0.00036
2 2S 0.00000 0.00000 0.00000 1.56341 -0.00548
3 3S 0.00000 0.00000 0.00000 -1.52688 0.00666
4 4PX 0.00000 0.00000 -0.91872 0.00000 0.00000
5 4PY 0.00000 -0.91872 0.00000 0.00000 0.00000
6 4PZ -0.90004 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 1.04957 0.00000 0.00000
8 5PY 0.00000 1.04957 0.00000 0.00000 0.00000
9 5PZ 1.06157 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00391 0.99999
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
(T2G)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 3.85587 3.85587 3.93026 3.93026
1 1 F 1S 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 1.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 1.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 1.00000
14 6D-2 0.00000 0.00000 1.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 F 1S 1.04941
2 2S -0.10684 0.26481
3 3S -0.13592 0.29257 0.32355
4 4PX 0.00000 0.00000 0.00000 0.47251
5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00002 -0.00063 -0.00069 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.50647
7 5PX 0.00000 0.21495
8 5PY 0.00000 0.00000 0.21495
9 5PZ 0.30989 0.00000 0.00000 0.18961
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 F 1S 1.04941
2 2S -0.10684 0.26481
3 3S -0.13592 0.29257 0.32355
4 4PX 0.00000 0.00000 0.00000 0.47251
5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00002 -0.00063 -0.00069 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.21495
8 5PY 0.00000 0.00000 0.21495
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 F 1S 2.09881
2 2S -0.04944 0.52961
3 3S -0.05030 0.46197 0.64710
4 4PX 0.00000 0.00000 0.00000 0.94503
5 4PY 0.00000 0.00000 0.00000 0.00000 0.94503
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31254 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31254
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.50647
7 5PX 0.00000 0.42989
8 5PY 0.00000 0.00000 0.42989
9 5PZ 0.15196 0.00000 0.00000 0.18961
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 F 1S 1.99907 0.99954 0.99954 0.00000
2 2S 0.94215 0.47107 0.47107 0.00000
3 3S 1.05878 0.52939 0.52939 0.00000
4 4PX 1.25757 0.62878 0.62878 0.00000
5 4PY 1.25757 0.62878 0.62878 0.00000
6 4PZ 0.65843 0.65843 0.00000 0.65843
7 5PX 0.74243 0.37122 0.37122 0.00000
8 5PY 0.74243 0.37122 0.37122 0.00000
9 5PZ 0.34157 0.34157 0.00000 0.34157
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 F 9.000000
Atomic-Atomic Spin Densities.
1
1 F 1.000000
Mulliken charges and spin densities:
1 2
1 F 0.000000 1.000000
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 F 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 9.9430
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.7433 YY= -4.7433 ZZ= -3.8871
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.2854 YY= -0.2854 ZZ= 0.5708
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -2.5452 YYYY= -2.5452 ZZZZ= -1.8270 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.8484 XXZZ= -0.7287 YYZZ= -0.7287
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-2.386479254448D+02 KE= 9.937398124718D+01
Symmetry AG KE= 8.270514271257D+01
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 1.024234899483D-37
Symmetry B3G KE= 1.024234899483D-37
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 3.460250014456D+00
Symmetry B2U KE= 6.604294260079D+00
Symmetry B3U KE= 6.604294260079D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -26.399410 37.263577
2 (A1G)--O -1.654569 4.088995
3 O -0.818504 3.302147
4 O -0.715066 3.302147
5 O -0.715066 3.460250
6 V 1.318595 4.242589
7 V 1.386748 4.400692
8 V 1.386748 4.400692
9 (A1G)--V 1.719981 5.189987
10 (EG)--V 3.831038 5.739970
11 (T2G)--V 3.855866 5.740000
12 (T2G)--V 3.855866 5.740000
13 (T2G)--V 3.930262 5.740000
14 (EG)--V 3.930262 5.740000
Total kinetic energy from orbitals= 1.028342312616D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 F(19) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -2.984518 -2.984518 5.969035
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -2.9845 -1498.901 -534.845 -499.980 1.0000 0.0000 0.0000
1 F(19) Bbb -2.9845 -1498.901 -534.845 -499.980 0.0000 1.0000 0.0000
Bcc 5.9690 2997.802 1069.690 999.959 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Apr 1 14:48:52 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1(2)\LOOS\01-Apr-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R
evD.01\HF=-99.3718619\MP2=-99.5159549\MP3=-99.5255276\PUHF=-99.3718619
\PMP2-0=-99.5159549\MP4SDQ=-99.52644\CCSD=-99.5266408\CCSD(T)=-99.5275
409\RMSD=7.912e-10\PG=OH [O(F1)]\\@
TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS
BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE.
-- KONRAD LORENZ
Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 14:48:52 2019.

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#! /bin/bash
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
module load g09/d01
for INP in $( ls F_v*.inp ); do
MOL=${INP%.*}
g09 ${MOL}.inp ${MOL}.out
done

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#! /bin/bash
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
module load g09/d01
for INP in $( ls *.inp ); do
MOL=${INP%.*}
g09 ${MOL}.inp ${MOL}.out
done

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%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,2
Be
H,1,RBEH
RBEH=1.34380733

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Be
H,1,RBEH
RBEH=1.34380733

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%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
C,1,CC
X,2,1.,1,90.
H,2,CH,3,90.,1,180.,0
X,1,1.,2,90.,3,180.,0
H,1,CH,5,90.,2,180.,0
CC=1.1989086
CH=1.06216907

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C
C,1,CC
X,2,1.,1,90.
H,2,CH,3,90.,1,180.,0
X,1,1.,2,90.,3,180.,0
H,1,CH,5,90.,2,180.,0
CC=1.1989086
CH=1.06216907

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%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
C,1,RCC
H,1,RCH,2,HCC
H,1,RCH,2,HCC,3,180.,0
H,2,RCH,1,HCC,3,0.,0
H,2,RCH,1,HCC,3,180.,0
RCC=1.32718886
RCH=1.08577456
HCC=121.95017938

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C
C,1,RCC
H,1,RCH,2,HCC
H,1,RCH,2,HCC,3,180.,0
H,2,RCH,1,HCC,3,0.,0
H,2,RCH,1,HCC,3,180.,0
RCC=1.32718886
RCH=1.08577456
HCC=121.95017938

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#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
C,1,AA
H,1,AH,2,HAA
H,1,AH,2,HAA,3,120.,0
H,1,AH,2,HAA,3,-120.,0
H,2,AH,1,HAA,3,180.,0
H,2,AH,1,HAA,6,120.,0
H,2,AH,1,HAA,6,-120.,0
AA=1.53003633
AH=1.09484731
HAA=111.3741399

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0,1
C
C,1,AA
H,1,AH,2,HAA
H,1,AH,2,HAA,3,120.,0
H,1,AH,2,HAA,3,-120.,0
H,2,AH,1,HAA,3,180.,0
H,2,AH,1,HAA,6,120.,0
H,2,AH,1,HAA,6,-120.,0
AA=1.53003633
AH=1.09484731
HAA=111.3741399

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#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,2
C
H,1,RCH
RCH=1.13062603

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C
H,1,RCH
RCH=1.13062603

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#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
H,1,CH
H,1,CH,2,HCH
CH=1.11792921
HCH=99.85526193

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0,1
C
H,1,CH
H,1,CH,2,HCH
CH=1.11792921
HCH=99.85526193

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%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,3
C
H,1,RCH
H,1,RCH,2,HCH
RCH=1.08097342
HCH=133.83742404

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0,3
C
H,1,RCH
H,1,RCH,2,HCH
RCH=1.08097342
HCH=133.83742404

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0,2
C
H,1,CH
H,1,CH,2,120.
H,1,CH,2,120.,3,180.,0
CH=1.08130823

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