g09 input

Data/data_last/data_HF_pbe_VDZ

@@ -1,67 +1,67 @@
-Be   -0.0375632495 -0.0375632495
-BeH   -0.0409372607 -0.0409372607
-C   -0.0550940193 -0.0150525177
-C2H2   -0.1449493476 -0.0679233730
-C2H4   -0.1509619815 -0.0740975706
-C2H6   -0.1581952248 -0.0816276927
-CH   -0.0641520415 -0.0250250897
-CH2_1A1   -0.0717502421 -0.0331519397
-CH2_3B1   -0.0666775865 -0.0275169971
-CH3   -0.0755613998 -0.0370344726
-CH3Cl   -0.4721816776 -0.1040548962
-CH4   -0.0822447654 -0.0440564430
-CN   -0.1501391872 -0.0713643145
-CO   -0.1724594090 -0.0934168488
-CO2   -0.2825988080 -0.1641789784
-CS   -0.4330187461 -0.0723947023
-Cl   -0.3883377797 -0.0577822419
-Cl2   -0.7877024530 -0.1270718071
-ClF   -0.5210848927 -0.1511638856
-ClO   -0.4959915064 -0.1255722952
-F   -0.1217200491 -0.0814951458
-F2   -0.2525192411 -0.1729914085
-H   0.0000000000 0.0000000000
-H2CO   -0.1813994688 -0.1030196397
-H2O   -0.1148163047 -0.0749031965
-H2O2   -0.2196805311 -0.1395758051
-H2S   -0.3718895269 -0.0509064485
-H3COH   -0.1901606174 -0.1120814728
-H3CSH   -0.4489832873 -0.0895885492
-HCN   -0.1580420791 -0.0796322082
-HCO   -0.1751029493 -0.0964389942
-HCl   -0.3958076703 -0.0661360284
-HF   -0.1330750988 -0.0935688095
-HOCl   -0.5036160222 -0.1334681484
-Li   -0.0330685369 -0.0330685369
-Li2   -0.0673549393 -0.0673549393
-LiF   -0.1668460559 -0.1275610052
-LiH   -0.0372704194 -0.0372704194
-N   -0.0664494541 -0.0238651103
-N2   -0.1716316632 -0.0918534248
-N2H4   -0.1879732798 -0.1089345953
-NH   -0.0785872088 -0.0375697802
-NH2   -0.0890366785 -0.0490271768
-NH3   -0.0976264663 -0.0582017539
-NO   -0.1874899416 -0.1074096505
-Na   -0.2783939699 -0.2518015035
-Na2   -0.5572964129 -0.5040072208
-NaCl   -0.6772307083 -0.3211516782
-O   -0.0933194322 -0.0516002903
-O2   -0.2035534551 -0.1227501334
-OH   -0.1050780426 -0.0645315244
-P   -0.3314134595 -0.0168413789
-P2   -0.6887353239 -0.0615708729
-PH2   -0.3448059749 -0.0318875800
-PH3   -0.3500194184 -0.0377397977
-S   -0.3583765076 -0.0357637876
-S2   -0.7321308373 -0.0885545102
-SO   -0.4686142561 -0.1068978189
-SO2   -0.5836866978 -0.1835566231
-Si   -0.3162038000 -0.0100578722
-Si2   -0.6409667588 -0.0299618570
-Si2H6   -0.6643562936 -0.0560622651
-SiH2_1A1   -0.3265365874 -0.0213686209
-SiH2_3B1   -0.3230740811 -0.0178618544
-SiH3   -0.3288291740 -0.0241807415
-SiH4   -0.3334779740 -0.0294629641
-SiO   -0.4303008948 -0.0845145603
+Be   -0.0351824769 -0.0351824769
+BeH   -0.0388552485 -0.0388552485
+C   -0.0510699993 -0.0116430207
+C2H2   -0.1344183101 -0.0576176112
+C2H4   -0.1399273614 -0.0633948925
+C2H6   -0.1468790719 -0.0707099955
+CH   -0.0589419464 -0.0202153332
+CH2_1A1   -0.0656398423 -0.0273315465
+CH2_3B1   -0.0620543871 -0.0232698651
+CH3   -0.0697891625 -0.0314918277
+CH3Cl   -0.4485264458 -0.0926268919
+CH4   -0.0756296302 -0.0376105963
+CN   -0.1385480264 -0.0595364666
+CO   -0.1602621525 -0.0808292444
+CO2   -0.2643184625 -0.1448377360
+CS   -0.4107390525 -0.0626738459
+Cl   -0.3708024335 -0.0523447499
+Cl2   -0.7514903638 -0.1150230048
+ClF   -0.4945350455 -0.1356678610
+ClO   -0.4711260728 -0.1122111380
+F   -0.1143711298 -0.0733840510
+F2   -0.2359173340 -0.1543785379
+H   -0.0000000000 -0.0000000000
+H2CO   -0.1684756864 -0.0896113120
+H2O   -0.1067167252 -0.0661534923
+H2O2   -0.2043054457 -0.1229086249
+H2S   -0.3540431607 -0.0453383842
+H3COH   -0.1768437028 -0.0983067067
+H3CSH   -0.4263637821 -0.0794433089
+HCN   -0.1462686680 -0.0677303702
+HCO   -0.1630027055 -0.0838621283
+HCl   -0.3774160940 -0.0597949312
+HF   -0.1244695758 -0.0839343737
+HOCl   -0.4778474503 -0.1191174411
+Li   -0.0318454142 -0.0318454142
+Li2   -0.0643723698 -0.0643723698
+LiF   -0.1572266491 -0.1167987935
+LiH   -0.0353611396 -0.0353611396
+N   -0.0623457321 -0.0202876832
+N2   -0.1586700147 -0.0784429887
+N2H4   -0.1745072025 -0.0950612790
+NH   -0.0731075734 -0.0322196438
+NH2   -0.0824285826 -0.0423164076
+NH3   -0.0901902394 -0.0505399718
+NO   -0.1743177099 -0.0934132184
+Na   -0.2639030394 -0.2359599037
+Na2   -0.5280585959 -0.4720578896
+NaCl   -0.6450010959 -0.2995748174
+O   -0.0875538843 -0.0456715876
+O2   -0.1904575335 -0.1084892767
+OH   -0.0979824163 -0.0569610693
+P   -0.3161047916 -0.0141211802
+P2   -0.6555656358 -0.0534854684
+PH2   -0.3280651835 -0.0277206946
+PH3   -0.3325322133 -0.0328347930
+S   -0.3421827385 -0.0318861549
+S2   -0.6990817187 -0.0799918716
+SO   -0.4453029862 -0.0951906955
+SO2   -0.5522375300 -0.1629624930
+Si   -0.3008543507 -0.0076854003
+Si2   -0.6102306083 -0.0250911188
+Si2H6   -0.6319233510 -0.0497254693
+SiH2_1A1   -0.3097315922 -0.0176291740
+SiH2_3B1   -0.3075640871 -0.0153832428
+SiH3   -0.3124534206 -0.0208577756
+SiH4   -0.3162563540 -0.0252934030
+SiO   -0.4069844592 -0.0734567575

Data/data_last/data_HF_pbe_VTZ

@@ -1,67 +1,67 @@
-Be   -0.0325670488 -0.0325670488
-BeH   -0.0331262568 -0.0331262568
-C   -0.0409978616 -0.0062574496
-C2H2   -0.0887381229 -0.0264584955
-C2H4   -0.0897441080 -0.0280165951
-C2H6   -0.0909767089 -0.0301758827
-CH   -0.0428296821 -0.0097021713
-CH2_1A1   -0.0444554790 -0.0124629373
-CH2_3B1   -0.0421361201 -0.0102990284
-CH3   -0.0444403928 -0.0135630105
-CH3Cl   -0.3862077470 -0.0471600758
-CH4   -0.0461500441 -0.0159505177
-CN   -0.0968761850 -0.0292247272
-CO   -0.1096412151 -0.0401155065
-CO2   -0.1747325071 -0.0703950151
-CS   -0.3686074547 -0.0337496149
-Cl   -0.3387979986 -0.0293352926
-Cl2   -0.6818403371 -0.0643161304
-ClF   -0.4181303200 -0.0709394564
-ClO   -0.4046589786 -0.0589413470
-F   -0.0750066965 -0.0362583736
-F2   -0.1537543445 -0.0769768442
-H   0.0000000000 0.0000000000
-H2CO   -0.1101159845 -0.0427002883
-H2O   -0.0673938582 -0.0312003416
-H2O2   -0.1320961005 -0.0591805911
-H2S   -0.3243586740 -0.0235527322
-H3COH   -0.1119136343 -0.0452523189
-H3CSH   -0.3697345595 -0.0383670426
-HCN   -0.0980958529 -0.0322365046
-HCO   -0.1088702527 -0.0404213969
-HCl   -0.3409367869 -0.0325093662
-HF   -0.0788463498 -0.0408107413
-HOCl   -0.4068776212 -0.0616942918
-Li   -0.0237695416 -0.0237695416
-Li2   -0.0475126856 -0.0475126856
-LiF   -0.1035907213 -0.0655155922
-LiH   -0.0250082992 -0.0250082992
-N   -0.0467327276 -0.0101774449
-N2   -0.1070471897 -0.0378963037
-N2H4   -0.1106482528 -0.0428277683
-NH   -0.0504440068 -0.0150289219
-NH2   -0.0536034959 -0.0191423227
-NH3   -0.0559669686 -0.0224471915
-NO   -0.1171072564 -0.0455649826
-Na   -0.2684565019 -0.2412134483
-Na2   -0.5353312513 -0.4806048390
-NaCl   -0.6108882785 -0.2754377903
-O   -0.0603057624 -0.0224607672
-O2   -0.1266749978 -0.0527843978
-OH   -0.0642507452 -0.0273471712
-P   -0.3016699783 -0.0080863128
-P2   -0.6137591195 -0.0296450503
-PH2   -0.3051899301 -0.0138991695
-PH3   -0.3061795183 -0.0160679008
-S   -0.3207905084 -0.0177586565
-S2   -0.6476901375 -0.0442748511
-SO   -0.3875637479 -0.0488936799
-SO2   -0.4559093366 -0.0821912865
-Si   -0.2854641829 -0.0047182541
-Si2   -0.5732567296 -0.0137771402
-Si2H6   -0.5759785421 -0.0228501454
-SiH2_1A1   -0.2878614911 -0.0088401772
-SiH2_3B1   -0.2862943457 -0.0072392376
-SiH3   -0.2875187244 -0.0095946017
-SiH4   -0.2881122220 -0.0115421131
-SiO   -0.3541874787 -0.0372919746
+Be   -0.0309013145 -0.0309013145
+BeH   -0.0316145298 -0.0316145298
+C   -0.0388318069 -0.0046816952
+C2H2   -0.0841433373 -0.0224138528
+C2H4   -0.0853005505 -0.0241486902
+C2H6   -0.0868997115 -0.0266610254
+CH   -0.0402553268 -0.0076047800
+CH2_1A1   -0.0416215816 -0.0100199443
+CH2_3B1   -0.0400487383 -0.0086049088
+CH3   -0.0420020051 -0.0114272905
+CH3Cl   -0.3698850729 -0.0419830016
+CH4   -0.0435011721 -0.0135465301
+CN   -0.0914796470 -0.0243940902
+CO   -0.1038539029 -0.0347850972
+CO2   -0.1669683487 -0.0631245956
+CS   -0.3514493393 -0.0282683974
+Cl   -0.3237107885 -0.0251061700
+Cl2   -0.6522350554 -0.0564141738
+ClF   -0.3994321930 -0.0630130291
+ClO   -0.3867460827 -0.0519556694
+F   -0.0713938032 -0.0326146670
+F2   -0.1460663779 -0.0690829288
+H   -0.0000000000 -0.0000000000
+H2CO   -0.1044833782 -0.0374104866
+H2O   -0.0636792211 -0.0274880953
+H2O2   -0.1255397322 -0.0527287816
+H2S   -0.3095110467 -0.0199529075
+H3COH   -0.1066215516 -0.0402851003
+H3CSH   -0.3541904541 -0.0344648662
+HCN   -0.0928207149 -0.0274605257
+HCO   -0.1034237474 -0.0353770549
+HCl   -0.3257738564 -0.0281293426
+HF   -0.0752834856 -0.0371338967
+HOCl   -0.3894116470 -0.0551957717
+Li   -0.0225237049 -0.0225237049
+Li2   -0.0448198458 -0.0448198458
+LiF   -0.0985037289 -0.0602608535
+LiH   -0.0235029139 -0.0235029139
+N   -0.0445627146 -0.0084792507
+N2   -0.1011462516 -0.0324265470
+N2H4   -0.1053731046 -0.0379460253
+NH   -0.0478115931 -0.0127343655
+NH2   -0.0506238211 -0.0163957119
+NH3   -0.0527749537 -0.0194016267
+NO   -0.1109873352 -0.0397556097
+Na   -0.2536086727 -0.2248984566
+Na2   -0.5055206591 -0.4478379861
+NaCl   -0.5811598636 -0.2549616839
+O   -0.0573115436 -0.0196897146
+O2   -0.1205776161 -0.0469040922
+OH   -0.0608209062 -0.0240076645
+P   -0.2877659514 -0.0060454212
+P2   -0.5850301932 -0.0243624012
+PH2   -0.2909868780 -0.0114079368
+PH3   -0.2918527102 -0.0133973054
+S   -0.3061745192 -0.0145222859
+S2   -0.6188515627 -0.0379786866
+SO   -0.3701804163 -0.0428536136
+SO2   -0.4367558167 -0.0745065179
+Si   -0.2716784652 -0.0032063675
+Si2   -0.5457046182 -0.0106276252
+Si2H6   -0.5493713365 -0.0203449579
+SiH2_1A1   -0.2736718366 -0.0068350197
+SiH2_3B1   -0.2728468508 -0.0059770954
+SiH3   -0.2738183016 -0.0079983090
+SiH4   -0.2742005187 -0.0096508705
+SiO   -0.3369993833 -0.0323472862

Ref/Molecules/g09/BeH.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,2
+Be
+H,1,RBEH
+
+RBEH=1.34380733

Ref/Molecules/g09/BeH.xyz

@@ -0,0 +1,5 @@
+0,2
+Be
+H,1,RBEH
+
+RBEH=1.34380733

Ref/Molecules/g09/C2H2.inp

@@ -0,0 +1,14 @@
+#p CCSD(T) cc-pVDZ 
+
+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

Ref/Molecules/g09/C2H2.xyz

@@ -0,0 +1,10 @@
+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

Ref/Molecules/g09/C2H4.inp

@@ -0,0 +1,15 @@
+#p CCSD(T) cc-pVDZ 
+
+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

Ref/Molecules/g09/C2H4.xyz

@@ -0,0 +1,11 @@
+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

Ref/Molecules/g09/C2H6.inp

@@ -0,0 +1,17 @@
+#p CCSD(T) cc-pVDZ 
+
+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

Ref/Molecules/g09/C2H6.xyz

@@ -0,0 +1,13 @@
+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

Ref/Molecules/g09/CH.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,2
+C
+H,1,RCH
+
+RCH=1.13062603

Ref/Molecules/g09/CH.xyz

@@ -0,0 +1,5 @@
+0,2
+C
+H,1,RCH
+
+RCH=1.13062603

Ref/Molecules/g09/CH2_1A1.inp

@@ -0,0 +1,11 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+C
+H,1,CH
+H,1,CH,2,HCH
+
+CH=1.11792921
+HCH=99.85526193

Ref/Molecules/g09/CH2_1A1.xyz

@@ -0,0 +1,7 @@
+0,1
+C
+H,1,CH
+H,1,CH,2,HCH
+
+CH=1.11792921
+HCH=99.85526193

Ref/Molecules/g09/CH2_3B1.inp

@@ -0,0 +1,11 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,3
+C
+H,1,RCH
+H,1,RCH,2,HCH
+
+RCH=1.08097342
+HCH=133.83742404

Ref/Molecules/g09/CH2_3B1.xyz

@@ -0,0 +1,7 @@
+0,3
+C
+H,1,RCH
+H,1,RCH,2,HCH
+
+RCH=1.08097342
+HCH=133.83742404

Ref/Molecules/g09/CH3.inp

@@ -0,0 +1,10 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,2
+C
+H,1,CH
+H,1,CH,2,120.
+H,1,CH,2,120.,3,180.,0
+CH=1.08130823

Ref/Molecules/g09/CH3.xyz

@@ -0,0 +1,6 @@
+0,2
+C
+H,1,CH
+H,1,CH,2,120.
+H,1,CH,2,120.,3,180.,0
+CH=1.08130823

Ref/Molecules/g09/CH3Cl.inp

@@ -0,0 +1,14 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+C
+Cl,1,CCl
+H,1,CH,2,HCCl
+H,1,CH,2,HCCl,3,120.,0
+H,1,CH,2,HCCl,3,240.,0
+
+CCl=1.79885648
+CH=1.08881113
+HCCl=108.3077969

Ref/Molecules/g09/CH3Cl.xyz

@@ -0,0 +1,10 @@
+0,1
+C
+Cl,1,CCl
+H,1,CH,2,HCCl
+H,1,CH,2,HCCl,3,120.,0
+H,1,CH,2,HCCl,3,240.,0
+
+CCl=1.79885648
+CH=1.08881113
+HCCl=108.3077969

Ref/Molecules/g09/CH3SH.inp

@@ -0,0 +1,21 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+C
+S,1,CS
+H,2,SH,1,CSH
+H,1,CHA,2,HACS,3,180.,0
+X,1,1.,2,XCS,3,0.,0
+H,1,CHB,5,HALF,2,90.,0
+H,1,CHB,5,HALF,2,-90.,0
+
+CS=1.82939003
+SH=1.34584251
+CHA=1.09139903
+CHB=1.09069821
+CSH=97.1035912
+HACS=106.02325623
+XCS=129.48465195
+HALF=55.21415843

Ref/Molecules/g09/CH3SH.xyz

@@ -0,0 +1,17 @@
+0,1
+C
+S,1,CS
+H,2,SH,1,CSH
+H,1,CHA,2,HACS,3,180.,0
+X,1,1.,2,XCS,3,0.,0
+H,1,CHB,5,HALF,2,90.,0
+H,1,CHB,5,HALF,2,-90.,0
+
+CS=1.82939003
+SH=1.34584251
+CHA=1.09139903
+CHB=1.09069821
+CSH=97.1035912
+HACS=106.02325623
+XCS=129.48465195
+HALF=55.21415843

Ref/Molecules/g09/CH4.inp

@@ -0,0 +1,12 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+C
+H,1,RCH
+H,1,RCH,2,109.47122063
+H,1,RCH,2,109.47122063,3,109.47122063,1
+H,1,RCH,2,109.47122063,3,109.47122063,-1
+
+RCH=1.09185419

Ref/Molecules/g09/CH4.xyz

@@ -0,0 +1,8 @@
+0,1
+C
+H,1,RCH
+H,1,RCH,2,109.47122063
+H,1,RCH,2,109.47122063,3,109.47122063,1
+H,1,RCH,2,109.47122063,3,109.47122063,-1
+
+RCH=1.09185419

Ref/Molecules/g09/CH4O.inp

@@ -0,0 +1,21 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+C
+O,1,AB
+H,1,AH3,2,H3AB
+H,2,BH9,1,H9BA,3,180.,0
+X,1,1.,2,BAH12,3,180.,0
+H,1,AH1,5,H1AH2,2,90.,0
+H,1,AH1,5,H1AH2,2,-90.,0
+
+AB=1.41526798
+AH1=1.10037418
+AH3=1.09348232
+BH9=0.96129158
+H1AH2=54.13726394
+BAH12=131.31510075
+H3AB=106.94071399
+H9BA=107.8511363

Ref/Molecules/g09/CH4O.xyz

@@ -0,0 +1,17 @@
+0,1
+C
+O,1,AB
+H,1,AH3,2,H3AB
+H,2,BH9,1,H9BA,3,180.,0
+X,1,1.,2,BAH12,3,180.,0
+H,1,AH1,5,H1AH2,2,90.,0
+H,1,AH1,5,H1AH2,2,-90.,0
+
+AB=1.41526798
+AH1=1.10037418
+AH3=1.09348232
+BH9=0.96129158
+H1AH2=54.13726394
+BAH12=131.31510075
+H3AB=106.94071399
+H9BA=107.8511363

Ref/Molecules/g09/CN.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,2
+C
+N,1,R
+
+R=1.16945125

Ref/Molecules/g09/CN.xyz

@@ -0,0 +1,5 @@
+0,2
+C
+N,1,R
+
+R=1.16945125

Ref/Molecules/g09/CO.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+O
+C,1,RCO
+
+RCO=1.1309114

Ref/Molecules/g09/CO.xyz

@@ -0,0 +1,5 @@
+0,1
+O
+C,1,RCO
+
+RCO=1.1309114

Ref/Molecules/g09/CO2.inp

@@ -0,0 +1,11 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+C
+O,1,R
+X,1,1.,2,90.
+O,1,R,3,90.,2,180.,0
+
+R=1.16287946

Ref/Molecules/g09/CO2.xyz

@@ -0,0 +1,7 @@
+0,1
+C
+O,1,R
+X,1,1.,2,90.
+O,1,R,3,90.,2,180.,0
+
+R=1.16287946

Ref/Molecules/g09/CS.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+C
+S,1,CS
+
+CS=1.54093216

Ref/Molecules/g09/CS.xyz

@@ -0,0 +1,5 @@
+0,1
+C
+S,1,CS
+
+CS=1.54093216

Ref/Molecules/g09/Cl2.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+Cl
+Cl,1,R
+
+R=2.01648224

Ref/Molecules/g09/Cl2.xyz

@@ -0,0 +1,5 @@
+0,1
+Cl
+Cl,1,R
+
+R=2.01648224

Ref/Molecules/g09/ClF.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+F
+Cl,1,R1
+
+R1=1.64275079

Ref/Molecules/g09/ClF.xyz

@@ -0,0 +1,5 @@
+0,1
+F
+Cl,1,R1
+
+R1=1.64275079

Ref/Molecules/g09/ClO.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,2
+Cl
+O,1,R
+
+R=1.59262773

Ref/Molecules/g09/ClO.xyz

@@ -0,0 +1,5 @@
+0,2
+Cl
+O,1,R
+
+R=1.59262773

Ref/Molecules/g09/F2.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+F
+F,1,FF
+
+FF=1.38792514

Ref/Molecules/g09/F2.xyz

@@ -0,0 +1,5 @@
+0,1
+F
+F,1,FF
+
+FF=1.38792514

Ref/Molecules/g09/H2CO.inp

@@ -0,0 +1,13 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+O
+C,1,RCO
+H,2,RH,1,THETA
+H,2,RH,1,THETA,3,180.,0
+
+RCO=1.19995954
+THETA=122.47953272
+RH=1.1108676

Ref/Molecules/g09/H2CO.xyz

@@ -0,0 +1,9 @@
+0,1
+O
+C,1,RCO
+H,2,RH,1,THETA
+H,2,RH,1,THETA,3,180.,0
+
+RCO=1.19995954
+THETA=122.47953272
+RH=1.1108676

Ref/Molecules/g09/H2O.inp

@@ -0,0 +1,11 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+O
+H,1,OH
+H,1,OH,2,HOH
+
+OH=0.96210248
+HOH=103.71685008

Ref/Molecules/g09/H2O.xyz

@@ -0,0 +1,7 @@
+0,1
+O
+H,1,OH
+H,1,OH,2,HOH
+
+OH=0.96210248
+HOH=103.71685008

Ref/Molecules/g09/H2O2.inp

@@ -0,0 +1,14 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+O
+O,1,AA
+H,1,AH4,2,H4AA
+H,2,AH4,1,H4AA,3,H4AAH8,0
+
+AA=1.44582784
+AH4=0.9672488
+H4AA=100.44937014
+H4AAH8=112.33679746

Ref/Molecules/g09/H2O2.xyz

@@ -0,0 +1,10 @@
+0,1
+O
+O,1,AA
+H,1,AH4,2,H4AA
+H,2,AH4,1,H4AA,3,H4AAH8,0
+
+AA=1.44582784
+AH4=0.9672488
+H4AA=100.44937014
+H4AAH8=112.33679746

Ref/Molecules/g09/H2S.inp

@@ -0,0 +1,12 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+S
+X,1,1.
+H,1,R,2,A
+H,1,R,2,A,3,180.,0
+
+R=1.34531822
+A=46.20925632

Ref/Molecules/g09/H2S.xyz

@@ -0,0 +1,8 @@
+0,1
+S
+X,1,1.
+H,1,R,2,A
+H,1,R,2,A,3,180.,0
+
+R=1.34531822
+A=46.20925632

Ref/Molecules/g09/H3COH.inp

@@ -0,0 +1,21 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+C
+O,1,AB
+H,1,AH3,2,H3AB
+H,2,BH9,1,H9BA,3,180.,0
+X,1,1.,2,BAH12,3,180.,0
+H,1,AH1,5,H1AH2,2,90.,0
+H,1,AH1,5,H1AH2,2,-90.,0
+
+AB=1.41526798
+AH1=1.10037418
+AH3=1.09348232
+BH9=0.96129158
+H1AH2=54.13726394
+BAH12=131.31510075
+H3AB=106.94071399
+H9BA=107.8511363

Ref/Molecules/g09/H3COH.xyz

@@ -0,0 +1,17 @@
+0,1
+C
+O,1,AB
+H,1,AH3,2,H3AB
+H,2,BH9,1,H9BA,3,180.,0
+X,1,1.,2,BAH12,3,180.,0
+H,1,AH1,5,H1AH2,2,90.,0
+H,1,AH1,5,H1AH2,2,-90.,0
+
+AB=1.41526798
+AH1=1.10037418
+AH3=1.09348232
+BH9=0.96129158
+H1AH2=54.13726394
+BAH12=131.31510075
+H3AB=106.94071399
+H9BA=107.8511363

Ref/Molecules/g09/H3CSH.inp

@@ -0,0 +1,21 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+C
+S,1,CS
+H,2,SH,1,CSH
+H,1,CHA,2,HACS,3,180.,0
+X,1,1.,2,XCS,3,0.,0
+H,1,CHB,5,HALF,2,90.,0
+H,1,CHB,5,HALF,2,-90.,0
+
+CS=1.82939003
+SH=1.34584251
+CHA=1.09139903
+CHB=1.09069821
+CSH=97.1035912
+HACS=106.02325623
+XCS=129.48465195
+HALF=55.21415843

Ref/Molecules/g09/H3CSH.xyz

@@ -0,0 +1,17 @@
+0,1
+C
+S,1,CS
+H,2,SH,1,CSH
+H,1,CHA,2,HACS,3,180.,0
+X,1,1.,2,XCS,3,0.,0
+H,1,CHB,5,HALF,2,90.,0
+H,1,CHB,5,HALF,2,-90.,0
+
+CS=1.82939003
+SH=1.34584251
+CHA=1.09139903
+CHB=1.09069821
+CSH=97.1035912
+HACS=106.02325623
+XCS=129.48465195
+HALF=55.21415843

Ref/Molecules/g09/HCN.inp

@@ -0,0 +1,12 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+C
+N,1,AB
+X,1,1.,2,90.
+H,1,AH,3,90.,2,180.,0
+
+AB=1.15174191
+AH=1.06658792

Ref/Molecules/g09/HCN.xyz

@@ -0,0 +1,8 @@
+0,1
+C
+N,1,AB
+X,1,1.,2,90.
+H,1,AH,3,90.,2,180.,0
+
+AB=1.15174191
+AH=1.06658792

Ref/Molecules/g09/HCO.inp

@@ -0,0 +1,12 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,2
+C
+O,1,CO
+H,1,CH,2,HCO
+
+CO=1.17621067
+CH=1.12859543
+HCO=124.03532275

Ref/Molecules/g09/HCO.xyz

@@ -0,0 +1,8 @@
+0,2
+C
+O,1,CO
+H,1,CH,2,HCO
+
+CO=1.17621067
+CH=1.12859543
+HCO=124.03532275

Ref/Molecules/g09/HCl.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+Cl
+H,1,R
+
+R=1.28367324

Ref/Molecules/g09/HCl.xyz

@@ -0,0 +1,5 @@
+0,1
+Cl
+H,1,R
+
+R=1.28367324

Ref/Molecules/g09/HF.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+F
+H,1,R
+
+R=0.91945793

Ref/Molecules/g09/HF.xyz

@@ -0,0 +1,5 @@
+0,1
+F
+H,1,R
+
+R=0.91945793

Ref/Molecules/g09/HOCl.inp

@@ -0,0 +1,12 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+O
+H,1,OH
+Cl,1,OCl,2,HOCl
+
+OH=0.96804646
+OCl=1.7074574
+HOCl=102.46612245

Ref/Molecules/g09/HOCl.xyz

@@ -0,0 +1,8 @@
+0,1
+O
+H,1,OH
+Cl,1,OCl,2,HOCl
+
+OH=0.96804646
+OCl=1.7074574
+HOCl=102.46612245

Ref/Molecules/g09/Li2.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+Li
+Li,1,R
+
+R=2.72127987

Ref/Molecules/g09/Li2.xyz

@@ -0,0 +1,5 @@
+0,1
+Li
+Li,1,R
+
+R=2.72127987

Ref/Molecules/g09/LiF.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+Li
+F,1,LiF
+
+LiF=1.56359565

Ref/Molecules/g09/LiF.xyz

@@ -0,0 +1,5 @@
+0,1
+Li
+F,1,LiF
+
+LiF=1.56359565

Ref/Molecules/g09/LiH.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+Li
+H,1,R
+
+R=1.61452972

Ref/Molecules/g09/LiH.xyz

@@ -0,0 +1,5 @@
+0,1
+Li
+H,1,R
+
+R=1.61452972

Ref/Molecules/g09/N2.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+N
+N,1,NN
+
+NN=1.0987918

Ref/Molecules/g09/N2.xyz

@@ -0,0 +1,5 @@
+0,1
+N
+N,1,NN
+
+NN=1.0987918

Ref/Molecules/g09/N2H4.inp

@@ -0,0 +1,19 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+N
+N,1,AA
+H,1,AH4,2,H4AA
+H,1,AH5,2,H5AA,3,H4AH5,1
+H,2,AH4,1,H4AA,3,H4AAH7,0
+H,2,AH5,1,H5AA,5,H4AH5,1
+
+AA=1.43687706
+AH4=1.01893091
+AH5=1.01495037
+H4AA=111.61361711
+H5AA=106.79854321
+H4AH5=106.64730213
+H4AAH7=27.6651151

Ref/Molecules/g09/N2H4.xyz

@@ -0,0 +1,15 @@
+0,1
+N
+N,1,AA
+H,1,AH4,2,H4AA
+H,1,AH5,2,H5AA,3,H4AH5,1
+H,2,AH4,1,H4AA,3,H4AAH7,0
+H,2,AH5,1,H5AA,5,H4AH5,1
+
+AA=1.43687706
+AH4=1.01893091
+AH5=1.01495037
+H4AA=111.61361711
+H5AA=106.79854321
+H4AH5=106.64730213
+H4AAH7=27.6651151

Ref/Molecules/g09/NH.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,3
+N
+H,1,RNH
+
+RNH=1.0447328

Ref/Molecules/g09/NH.xyz

@@ -0,0 +1,5 @@
+0,3
+N
+H,1,RNH
+
+RNH=1.0447328

Ref/Molecules/g09/NH2.inp

@@ -0,0 +1,11 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,2
+N
+H,1,RBH
+H,1,RBH,2,HBH
+
+RBH=1.03128471
+HBH=101.91770685

Ref/Molecules/g09/NH2.xyz

@@ -0,0 +1,7 @@
+0,2
+N
+H,1,RBH
+H,1,RBH,2,HBH
+
+RBH=1.03128471
+HBH=101.91770685

Ref/Molecules/g09/NH3.inp

@@ -0,0 +1,13 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+N
+X,1,1.
+H,1,RNH,2,XNH
+H,1,RNH,2,XNH,3,120.,0
+H,1,RNH,2,XNH,3,240.,0
+
+RNH=1.01719433
+XNH=113.26166981

Ref/Molecules/g09/NH3.xyz

@@ -0,0 +1,9 @@
+0,1
+N
+X,1,1.
+H,1,RNH,2,XNH
+H,1,RNH,2,XNH,3,120.,0
+H,1,RNH,2,XNH,3,240.,0
+
+RNH=1.01719433
+XNH=113.26166981

Ref/Molecules/g09/NO.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,2
+N
+O,1,r
+
+r=1.15122729

Ref/Molecules/g09/NO.xyz

@@ -0,0 +1,5 @@
+0,2
+N
+O,1,r
+
+r=1.15122729

Ref/Molecules/g09/Na2.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+Na
+Na,1,R
+
+R=3.0149584

Ref/Molecules/g09/Na2.xyz

@@ -0,0 +1,5 @@
+0,1
+Na
+Na,1,R
+
+R=3.0149584

Ref/Molecules/g09/NaCl.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+Na
+Cl,1,NaCl
+
+NaCl=2.3607642

Ref/Molecules/g09/NaCl.xyz

@@ -0,0 +1,5 @@
+0,1
+Na
+Cl,1,NaCl
+
+NaCl=2.3607642

Ref/Molecules/g09/O2.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,3
+O
+O,1,r
+
+r=1.20639068

Ref/Molecules/g09/O2.xyz

@@ -0,0 +1,5 @@
+0,3
+O
+O,1,r
+
+r=1.20639068

Ref/Molecules/g09/OH.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,2
+O
+H,1,ROH
+
+ROH=0.97613331

Ref/Molecules/g09/OH.xyz

@@ -0,0 +1,5 @@
+0,2
+O
+H,1,ROH
+
+ROH=0.97613331

Ref/Molecules/g09/P2.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+P
+P,1,PP
+
+PP=1.8953162

Ref/Molecules/g09/P2.xyz

@@ -0,0 +1,5 @@
+0,1
+P
+P,1,PP
+
+PP=1.8953162

Ref/Molecules/g09/PH2.inp

@@ -0,0 +1,12 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,2
+P
+X,1,1.
+H,1,R,2,A
+H,1,R,2,A,3,180.,0
+
+R=1.42692167
+A=45.79311753

Ref/Molecules/g09/PH2.xyz

@@ -0,0 +1,8 @@
+0,2
+P
+X,1,1.
+H,1,R,2,A
+H,1,R,2,A,3,180.,0
+
+R=1.42692167
+A=45.79311753

Ref/Molecules/g09/PH3.inp

@@ -0,0 +1,13 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,1
+P
+X,1,1.
+H,1,R,2,BETA
+H,1,R,2,BETA,3,120.,0
+H,1,R,2,BETA,3,-120.,0
+
+R=1.42205572
+BETA=122.9486097

Ref/Molecules/g09/PH3.xyz

@@ -0,0 +1,9 @@
+0,1
+P
+X,1,1.
+H,1,R,2,BETA
+H,1,R,2,BETA,3,120.,0
+H,1,R,2,BETA,3,-120.,0
+
+R=1.42205572
+BETA=122.9486097

Ref/Molecules/g09/S2.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,3
+S
+S,1,R
+
+R=1.91215538

Ref/Molecules/g09/S2.xyz

@@ -0,0 +1,5 @@
+0,3
+S
+S,1,R
+
+R=1.91215538

Ref/Molecules/g09/SO.inp

@@ -0,0 +1,9 @@
+#p CCSD(T) cc-pVDZ 
+
+G2
+
+0,3
+O
+S,1,OS
+
+OS=1.49681906

Ref/Molecules/g09/SO.xyz

@@ -0,0 +1,5 @@
+0,3
+O
+S,1,OS
+
+OS=1.49681906