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g09 input

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This commit is contained in:
Pierre-Francois Loos 2019-03-25 22:30:19 +01:00
parent 4eed464af9
commit 0ae081b20b
118 changed files with 1247 additions and 134 deletions
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134
Data/data_last/data_HF_pbe_VDZ
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@ -1,67 +1,67 @@
Be -0.0375632495 -0.0375632495 Be -0.0351824769 -0.0351824769
BeH -0.0409372607 -0.0409372607 BeH -0.0388552485 -0.0388552485
C -0.0550940193 -0.0150525177 C -0.0510699993 -0.0116430207
C2H2 -0.1449493476 -0.0679233730 C2H2 -0.1344183101 -0.0576176112
C2H4 -0.1509619815 -0.0740975706 C2H4 -0.1399273614 -0.0633948925
C2H6 -0.1581952248 -0.0816276927 C2H6 -0.1468790719 -0.0707099955
CH -0.0641520415 -0.0250250897 CH -0.0589419464 -0.0202153332
CH2_1A1 -0.0717502421 -0.0331519397 CH2_1A1 -0.0656398423 -0.0273315465
CH2_3B1 -0.0666775865 -0.0275169971 CH2_3B1 -0.0620543871 -0.0232698651
CH3 -0.0755613998 -0.0370344726 CH3 -0.0697891625 -0.0314918277
CH3Cl -0.4721816776 -0.1040548962 CH3Cl -0.4485264458 -0.0926268919
CH4 -0.0822447654 -0.0440564430 CH4 -0.0756296302 -0.0376105963
CN -0.1501391872 -0.0713643145 CN -0.1385480264 -0.0595364666
CO -0.1724594090 -0.0934168488 CO -0.1602621525 -0.0808292444
CO2 -0.2825988080 -0.1641789784 CO2 -0.2643184625 -0.1448377360
CS -0.4330187461 -0.0723947023 CS -0.4107390525 -0.0626738459
Cl -0.3883377797 -0.0577822419 Cl -0.3708024335 -0.0523447499
Cl2 -0.7877024530 -0.1270718071 Cl2 -0.7514903638 -0.1150230048
ClF -0.5210848927 -0.1511638856 ClF -0.4945350455 -0.1356678610
ClO -0.4959915064 -0.1255722952 ClO -0.4711260728 -0.1122111380
F -0.1217200491 -0.0814951458 F -0.1143711298 -0.0733840510
F2 -0.2525192411 -0.1729914085 F2 -0.2359173340 -0.1543785379
H 0.0000000000 0.0000000000 H -0.0000000000 -0.0000000000
H2CO -0.1813994688 -0.1030196397 H2CO -0.1684756864 -0.0896113120
H2O -0.1148163047 -0.0749031965 H2O -0.1067167252 -0.0661534923
H2O2 -0.2196805311 -0.1395758051 H2O2 -0.2043054457 -0.1229086249
H2S -0.3718895269 -0.0509064485 H2S -0.3540431607 -0.0453383842
H3COH -0.1901606174 -0.1120814728 H3COH -0.1768437028 -0.0983067067
H3CSH -0.4489832873 -0.0895885492 H3CSH -0.4263637821 -0.0794433089
HCN -0.1580420791 -0.0796322082 HCN -0.1462686680 -0.0677303702
HCO -0.1751029493 -0.0964389942 HCO -0.1630027055 -0.0838621283
HCl -0.3958076703 -0.0661360284 HCl -0.3774160940 -0.0597949312
HF -0.1330750988 -0.0935688095 HF -0.1244695758 -0.0839343737
HOCl -0.5036160222 -0.1334681484 HOCl -0.4778474503 -0.1191174411
Li -0.0330685369 -0.0330685369 Li -0.0318454142 -0.0318454142
Li2 -0.0673549393 -0.0673549393 Li2 -0.0643723698 -0.0643723698
LiF -0.1668460559 -0.1275610052 LiF -0.1572266491 -0.1167987935
LiH -0.0372704194 -0.0372704194 LiH -0.0353611396 -0.0353611396
N -0.0664494541 -0.0238651103 N -0.0623457321 -0.0202876832
N2 -0.1716316632 -0.0918534248 N2 -0.1586700147 -0.0784429887
N2H4 -0.1879732798 -0.1089345953 N2H4 -0.1745072025 -0.0950612790
NH -0.0785872088 -0.0375697802 NH -0.0731075734 -0.0322196438
NH2 -0.0890366785 -0.0490271768 NH2 -0.0824285826 -0.0423164076
NH3 -0.0976264663 -0.0582017539 NH3 -0.0901902394 -0.0505399718
NO -0.1874899416 -0.1074096505 NO -0.1743177099 -0.0934132184
Na -0.2783939699 -0.2518015035 Na -0.2639030394 -0.2359599037
Na2 -0.5572964129 -0.5040072208 Na2 -0.5280585959 -0.4720578896
NaCl -0.6772307083 -0.3211516782 NaCl -0.6450010959 -0.2995748174
O -0.0933194322 -0.0516002903 O -0.0875538843 -0.0456715876
O2 -0.2035534551 -0.1227501334 O2 -0.1904575335 -0.1084892767
OH -0.1050780426 -0.0645315244 OH -0.0979824163 -0.0569610693
P -0.3314134595 -0.0168413789 P -0.3161047916 -0.0141211802
P2 -0.6887353239 -0.0615708729 P2 -0.6555656358 -0.0534854684
PH2 -0.3448059749 -0.0318875800 PH2 -0.3280651835 -0.0277206946
PH3 -0.3500194184 -0.0377397977 PH3 -0.3325322133 -0.0328347930
S -0.3583765076 -0.0357637876 S -0.3421827385 -0.0318861549
S2 -0.7321308373 -0.0885545102 S2 -0.6990817187 -0.0799918716
SO -0.4686142561 -0.1068978189 SO -0.4453029862 -0.0951906955
SO2 -0.5836866978 -0.1835566231 SO2 -0.5522375300 -0.1629624930
Si -0.3162038000 -0.0100578722 Si -0.3008543507 -0.0076854003
Si2 -0.6409667588 -0.0299618570 Si2 -0.6102306083 -0.0250911188
Si2H6 -0.6643562936 -0.0560622651 Si2H6 -0.6319233510 -0.0497254693
SiH2_1A1 -0.3265365874 -0.0213686209 SiH2_1A1 -0.3097315922 -0.0176291740
SiH2_3B1 -0.3230740811 -0.0178618544 SiH2_3B1 -0.3075640871 -0.0153832428
SiH3 -0.3288291740 -0.0241807415 SiH3 -0.3124534206 -0.0208577756
SiH4 -0.3334779740 -0.0294629641 SiH4 -0.3162563540 -0.0252934030
SiO -0.4303008948 -0.0845145603 SiO -0.4069844592 -0.0734567575

134
Data/data_last/data_HF_pbe_VTZ
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@ -1,67 +1,67 @@
Be -0.0325670488 -0.0325670488 Be -0.0309013145 -0.0309013145
BeH -0.0331262568 -0.0331262568 BeH -0.0316145298 -0.0316145298
C -0.0409978616 -0.0062574496 C -0.0388318069 -0.0046816952
C2H2 -0.0887381229 -0.0264584955 C2H2 -0.0841433373 -0.0224138528
C2H4 -0.0897441080 -0.0280165951 C2H4 -0.0853005505 -0.0241486902
C2H6 -0.0909767089 -0.0301758827 C2H6 -0.0868997115 -0.0266610254
CH -0.0428296821 -0.0097021713 CH -0.0402553268 -0.0076047800
CH2_1A1 -0.0444554790 -0.0124629373 CH2_1A1 -0.0416215816 -0.0100199443
CH2_3B1 -0.0421361201 -0.0102990284 CH2_3B1 -0.0400487383 -0.0086049088
CH3 -0.0444403928 -0.0135630105 CH3 -0.0420020051 -0.0114272905
CH3Cl -0.3862077470 -0.0471600758 CH3Cl -0.3698850729 -0.0419830016
CH4 -0.0461500441 -0.0159505177 CH4 -0.0435011721 -0.0135465301
CN -0.0968761850 -0.0292247272 CN -0.0914796470 -0.0243940902
CO -0.1096412151 -0.0401155065 CO -0.1038539029 -0.0347850972
CO2 -0.1747325071 -0.0703950151 CO2 -0.1669683487 -0.0631245956
CS -0.3686074547 -0.0337496149 CS -0.3514493393 -0.0282683974
Cl -0.3387979986 -0.0293352926 Cl -0.3237107885 -0.0251061700
Cl2 -0.6818403371 -0.0643161304 Cl2 -0.6522350554 -0.0564141738
ClF -0.4181303200 -0.0709394564 ClF -0.3994321930 -0.0630130291
ClO -0.4046589786 -0.0589413470 ClO -0.3867460827 -0.0519556694
F -0.0750066965 -0.0362583736 F -0.0713938032 -0.0326146670
F2 -0.1537543445 -0.0769768442 F2 -0.1460663779 -0.0690829288
H 0.0000000000 0.0000000000 H -0.0000000000 -0.0000000000
H2CO -0.1101159845 -0.0427002883 H2CO -0.1044833782 -0.0374104866
H2O -0.0673938582 -0.0312003416 H2O -0.0636792211 -0.0274880953
H2O2 -0.1320961005 -0.0591805911 H2O2 -0.1255397322 -0.0527287816
H2S -0.3243586740 -0.0235527322 H2S -0.3095110467 -0.0199529075
H3COH -0.1119136343 -0.0452523189 H3COH -0.1066215516 -0.0402851003
H3CSH -0.3697345595 -0.0383670426 H3CSH -0.3541904541 -0.0344648662
HCN -0.0980958529 -0.0322365046 HCN -0.0928207149 -0.0274605257
HCO -0.1088702527 -0.0404213969 HCO -0.1034237474 -0.0353770549
HCl -0.3409367869 -0.0325093662 HCl -0.3257738564 -0.0281293426
HF -0.0788463498 -0.0408107413 HF -0.0752834856 -0.0371338967
HOCl -0.4068776212 -0.0616942918 HOCl -0.3894116470 -0.0551957717
Li -0.0237695416 -0.0237695416 Li -0.0225237049 -0.0225237049
Li2 -0.0475126856 -0.0475126856 Li2 -0.0448198458 -0.0448198458
LiF -0.1035907213 -0.0655155922 LiF -0.0985037289 -0.0602608535
LiH -0.0250082992 -0.0250082992 LiH -0.0235029139 -0.0235029139
N -0.0467327276 -0.0101774449 N -0.0445627146 -0.0084792507
N2 -0.1070471897 -0.0378963037 N2 -0.1011462516 -0.0324265470
N2H4 -0.1106482528 -0.0428277683 N2H4 -0.1053731046 -0.0379460253
NH -0.0504440068 -0.0150289219 NH -0.0478115931 -0.0127343655
NH2 -0.0536034959 -0.0191423227 NH2 -0.0506238211 -0.0163957119
NH3 -0.0559669686 -0.0224471915 NH3 -0.0527749537 -0.0194016267
NO -0.1171072564 -0.0455649826 NO -0.1109873352 -0.0397556097
Na -0.2684565019 -0.2412134483 Na -0.2536086727 -0.2248984566
Na2 -0.5353312513 -0.4806048390 Na2 -0.5055206591 -0.4478379861
NaCl -0.6108882785 -0.2754377903 NaCl -0.5811598636 -0.2549616839
O -0.0603057624 -0.0224607672 O -0.0573115436 -0.0196897146
O2 -0.1266749978 -0.0527843978 O2 -0.1205776161 -0.0469040922
OH -0.0642507452 -0.0273471712 OH -0.0608209062 -0.0240076645
P -0.3016699783 -0.0080863128 P -0.2877659514 -0.0060454212
P2 -0.6137591195 -0.0296450503 P2 -0.5850301932 -0.0243624012
PH2 -0.3051899301 -0.0138991695 PH2 -0.2909868780 -0.0114079368
PH3 -0.3061795183 -0.0160679008 PH3 -0.2918527102 -0.0133973054
S -0.3207905084 -0.0177586565 S -0.3061745192 -0.0145222859
S2 -0.6476901375 -0.0442748511 S2 -0.6188515627 -0.0379786866
SO -0.3875637479 -0.0488936799 SO -0.3701804163 -0.0428536136
SO2 -0.4559093366 -0.0821912865 SO2 -0.4367558167 -0.0745065179
Si -0.2854641829 -0.0047182541 Si -0.2716784652 -0.0032063675
Si2 -0.5732567296 -0.0137771402 Si2 -0.5457046182 -0.0106276252
Si2H6 -0.5759785421 -0.0228501454 Si2H6 -0.5493713365 -0.0203449579
SiH2_1A1 -0.2878614911 -0.0088401772 SiH2_1A1 -0.2736718366 -0.0068350197
SiH2_3B1 -0.2862943457 -0.0072392376 SiH2_3B1 -0.2728468508 -0.0059770954
SiH3 -0.2875187244 -0.0095946017 SiH3 -0.2738183016 -0.0079983090
SiH4 -0.2881122220 -0.0115421131 SiH4 -0.2742005187 -0.0096508705
SiO -0.3541874787 -0.0372919746 SiO -0.3369993833 -0.0323472862

9
Ref/Molecules/g09/BeH.inp Normal file
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@ -0,0 +1,9 @@
#p CCSD(T) cc-pVDZ
G2
0,2
Be
H,1,RBEH
RBEH=1.34380733

5
Ref/Molecules/g09/BeH.xyz Normal file
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@ -0,0 +1,5 @@
0,2
Be
H,1,RBEH
RBEH=1.34380733

14
Ref/Molecules/g09/C2H2.inp Normal file
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@ -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

10
Ref/Molecules/g09/C2H2.xyz Normal file
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@ -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

15
Ref/Molecules/g09/C2H4.inp Normal file
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@ -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

11
Ref/Molecules/g09/C2H4.xyz Normal file
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@ -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

17
Ref/Molecules/g09/C2H6.inp Normal file
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@ -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

13
Ref/Molecules/g09/C2H6.xyz Normal file
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@ -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

9
Ref/Molecules/g09/CH.inp Normal file
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@ -0,0 +1,9 @@
#p CCSD(T) cc-pVDZ
G2
0,2
C
H,1,RCH
RCH=1.13062603

5
Ref/Molecules/g09/CH.xyz Normal file
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@ -0,0 +1,5 @@
0,2
C
H,1,RCH
RCH=1.13062603

11
Ref/Molecules/g09/CH2_1A1.inp Normal file
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@ -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

7
Ref/Molecules/g09/CH2_1A1.xyz Normal file
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@ -0,0 +1,7 @@
0,1
C
H,1,CH
H,1,CH,2,HCH
CH=1.11792921
HCH=99.85526193

11
Ref/Molecules/g09/CH2_3B1.inp Normal file
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@ -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

7
Ref/Molecules/g09/CH2_3B1.xyz Normal file
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@ -0,0 +1,7 @@
0,3
C
H,1,RCH
H,1,RCH,2,HCH
RCH=1.08097342
HCH=133.83742404

10
Ref/Molecules/g09/CH3.inp Normal file
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@ -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

6
Ref/Molecules/g09/CH3.xyz Normal file
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@ -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

14
Ref/Molecules/g09/CH3Cl.inp Normal file
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@ -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

10
Ref/Molecules/g09/CH3Cl.xyz Normal file
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@ -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

21
Ref/Molecules/g09/CH3SH.inp Normal file
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@ -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

17
Ref/Molecules/g09/CH3SH.xyz Normal file
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@ -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

12
Ref/Molecules/g09/CH4.inp Normal file
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@ -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

8
Ref/Molecules/g09/CH4.xyz Normal file
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@ -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

21
Ref/Molecules/g09/CH4O.inp Normal file
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@ -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

17
Ref/Molecules/g09/CH4O.xyz Normal file
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@ -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

9
Ref/Molecules/g09/CN.inp Normal file
View File

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

5
Ref/Molecules/g09/CN.xyz Normal file
View File

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

9
Ref/Molecules/g09/CO.inp Normal file
View File

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

5
Ref/Molecules/g09/CO.xyz Normal file
View File

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

11
Ref/Molecules/g09/CO2.inp Normal file
View File

@ -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

7
Ref/Molecules/g09/CO2.xyz Normal file
View File

@ -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

9
Ref/Molecules/g09/CS.inp Normal file
View File

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

5
Ref/Molecules/g09/CS.xyz Normal file
View File

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

9
Ref/Molecules/g09/Cl2.inp Normal file
View File

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

5
Ref/Molecules/g09/Cl2.xyz Normal file
View File

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

9
Ref/Molecules/g09/ClF.inp Normal file
View File

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

5
Ref/Molecules/g09/ClF.xyz Normal file
View File

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

9
Ref/Molecules/g09/ClO.inp Normal file
View File

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

5
Ref/Molecules/g09/ClO.xyz Normal file
View File

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

9
Ref/Molecules/g09/F2.inp Normal file
View File

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

5
Ref/Molecules/g09/F2.xyz Normal file
View File

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

13
Ref/Molecules/g09/H2CO.inp Normal file
View File

@ -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

9
Ref/Molecules/g09/H2CO.xyz Normal file
View File

@ -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

11
Ref/Molecules/g09/H2O.inp Normal file
View File

@ -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

7
Ref/Molecules/g09/H2O.xyz Normal file
View File

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

14
Ref/Molecules/g09/H2O2.inp Normal file
View File

@ -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

10
Ref/Molecules/g09/H2O2.xyz Normal file
View File

@ -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

12
Ref/Molecules/g09/H2S.inp Normal file
View File

@ -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

8
Ref/Molecules/g09/H2S.xyz Normal file
View File

@ -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

21
Ref/Molecules/g09/H3COH.inp Normal file
View File

@ -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

17
Ref/Molecules/g09/H3COH.xyz Normal file
View File

@ -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

21
Ref/Molecules/g09/H3CSH.inp Normal file
View File

@ -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

17
Ref/Molecules/g09/H3CSH.xyz Normal file
View File

@ -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

12
Ref/Molecules/g09/HCN.inp Normal file
View File

@ -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

8
Ref/Molecules/g09/HCN.xyz Normal file
View File

@ -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

12
Ref/Molecules/g09/HCO.inp Normal file
View File

@ -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

8
Ref/Molecules/g09/HCO.xyz Normal file
View File

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

9
Ref/Molecules/g09/HCl.inp Normal file
View File

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

5
Ref/Molecules/g09/HCl.xyz Normal file
View File

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

9
Ref/Molecules/g09/HF.inp Normal file
View File

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

5
Ref/Molecules/g09/HF.xyz Normal file
View File

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

12
Ref/Molecules/g09/HOCl.inp Normal file
View File

@ -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

8
Ref/Molecules/g09/HOCl.xyz Normal file
View File

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

9
Ref/Molecules/g09/Li2.inp Normal file
View File

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

5
Ref/Molecules/g09/Li2.xyz Normal file
View File

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

9
Ref/Molecules/g09/LiF.inp Normal file
View File

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

5
Ref/Molecules/g09/LiF.xyz Normal file
View File

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

9
Ref/Molecules/g09/LiH.inp Normal file
View File

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

5
Ref/Molecules/g09/LiH.xyz Normal file
View File

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

9
Ref/Molecules/g09/N2.inp Normal file
View File

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

5
Ref/Molecules/g09/N2.xyz Normal file
View File

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

19
Ref/Molecules/g09/N2H4.inp Normal file
View File

@ -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

15
Ref/Molecules/g09/N2H4.xyz Normal file
View File

@ -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

9
Ref/Molecules/g09/NH.inp Normal file
View File

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

5
Ref/Molecules/g09/NH.xyz Normal file
View File

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

11
Ref/Molecules/g09/NH2.inp Normal file
View File

@ -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

7
Ref/Molecules/g09/NH2.xyz Normal file
View File

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

13
Ref/Molecules/g09/NH3.inp Normal file
View File

@ -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

9
Ref/Molecules/g09/NH3.xyz Normal file
View File

@ -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

9
Ref/Molecules/g09/NO.inp Normal file
View File

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

5
Ref/Molecules/g09/NO.xyz Normal file
View File

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

9
Ref/Molecules/g09/Na2.inp Normal file
View File

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

5
Ref/Molecules/g09/Na2.xyz Normal file
View File

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

9
Ref/Molecules/g09/NaCl.inp Normal file
View File

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

5
Ref/Molecules/g09/NaCl.xyz Normal file
View File

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

9
Ref/Molecules/g09/O2.inp Normal file
View File

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

5
Ref/Molecules/g09/O2.xyz Normal file
View File

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

9
Ref/Molecules/g09/OH.inp Normal file
View File

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

5
Ref/Molecules/g09/OH.xyz Normal file
View File

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

9
Ref/Molecules/g09/P2.inp Normal file
View File

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

5
Ref/Molecules/g09/P2.xyz Normal file
View File

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

12
Ref/Molecules/g09/PH2.inp Normal file
View File

@ -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

8
Ref/Molecules/g09/PH2.xyz Normal file
View File

@ -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

13
Ref/Molecules/g09/PH3.inp Normal file
View File

@ -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

9
Ref/Molecules/g09/PH3.xyz Normal file
View File

@ -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

9
Ref/Molecules/g09/S2.inp Normal file
View File

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

5
Ref/Molecules/g09/S2.xyz Normal file
View File

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

9
Ref/Molecules/g09/SO.inp Normal file
View File

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

5
Ref/Molecules/g09/SO.xyz Normal file
View File

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

Some files were not shown because too many files have changed in this diff Show More