Supplementary Information
A DFT study on the mechanism of palladium-catalyzed
divergent reactions of 1,6-enyne carbonates
XING HUI ZHANG,* 1ZHI YUAN GENG 2 , TENG NIU1 and KE TAI WANG1
1
College of Chemical Engineering, Lanzhou University of Arts and Science, Lanzhou, Gansu
730010, People’s Republic of China
2 Gansu
Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering,
Northwest Normal University, Lanzhou, Gansu 730070, People’s Republic of China
Contents
1. Standard orientations
S1
Standard orientations
R1
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-2.922137
4.536596 -0.832821
2
6
0
-2.583333
3.247492 -0.123873
3
6
0
-1.395935
3.122786
0.612435
4
6
0
-1.065779
1.930150
1.252783
5
6
0
-1.933275
0.839967
1.151724
6
6
0
-3.127861
0.940212
0.436894
7
6
0
-3.443439
2.142318 -0.193296
8
16
0
-1.518350
-0.698464
1.980200
9
8
0
-2.762846
-1.455700
2.142879
10
8
0
-0.666631
-0.344509
3.120312
11
7
0
-0.558269
-1.615344
0.945444
12
6
0
-1.186377
-2.582097
0.017146
13
6
0
0.885503
-1.409075
0.935533
14
6
0
-1.673584
-2.010484 -1.288497
15
6
0
-2.920159
-2.076583 -1.783591
16
6
0
-3.234081
-1.499224 -3.143009
17
6
0
-4.096644
-2.717500 -1.086210
18
6
0
1.392058
-0.520919 -0.146030
19
6
0
1.209515
0.228480 -1.154119
20
6
0
1.736415
1.064777 -2.108867
21
46
0
3.308587
0.157173 -0.714866
22
1
0
-2.490750
5.401180 -0.320243
23
1
0
-2.529967
4.535669 -1.857629
24
1
0
-4.003898
4.684276 -0.899571
25
1
0
-0.728483
3.976104
0.700405
26
1
0
-0.162529
1.851638
1.847513
27
1
0
-3.806152
0.095933
0.399916
28
1
0
-4.379337
2.227376 -0.739395
29
1
0
-0.411124
-3.334947 -0.175815
30
1
0
-1.985687
-3.084932
0.560417
31
1
0
1.375517
-2.386234
0.844756
32
1
0
1.185336
-1.002623
1.904963
33
1
0
-0.908803
-1.522529 -1.891124
34
1
0
-3.650790
-2.266717 -3.808274
35
1
0
-3.993163
-0.709662 -3.066885
36
1
0
-2.348175
-1.076411 -3.624170
37
1
0
-3.916326
-2.927260 -0.030844
38
1
0
-4.975568
-2.063827 -1.148934
39
1
0
-4.376401
-3.656296 -1.582173
40
1
0
1.666152
2.142095 -1.979747
41
1
0
1.869745
0.711724 -3.128813
42
8
0
4.930400
-0.437994
0.160967
43
6
0
5.366103
-0.017789
1.424791
44
1
0
6.461798
-0.118109
1.474233
45
1
0
5.115028
1.027068
1.664954
46
1
0
4.950770
-0.659670
2.219811
--------------------------------------------------------------------Zero-point correction=
0.369449 (Hartree/Particle)
Thermal correction to Energy=
0.396828
Thermal correction to Enthalpy=
0.397773
Thermal correction to Gibbs Free Energy=
0.305792
Sum of electronic and zero-point Energies=
-1466.478807
Sum of electronic and thermal Energies=
-1466.451427
Sum of electronic and thermal Enthalpies=
-1466.450483
Sum of electronic and thermal Free Energies=
-1466.542463
TSa1
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-6.547638
1.455962 -0.844528
2
6
0
-5.321055
0.674277 -0.440246
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
6
6
6
6
6
16
8
8
7
6
6
6
6
6
6
6
6
6
46
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
8
6
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-4.712292
-3.564925
-3.012761
-3.609283
-4.756481
-1.503326
-1.413114
-1.458310
-0.227716
0.053321
-0.020382
1.379440
1.504482
0.305942
2.774507
1.341969
1.887148
2.491871
2.710952
-6.269186
-7.145852
-7.183904
-5.149886
-3.116573
-3.196270
-5.228094
0.096025
-0.765856
-0.075515
-0.819092
1.926917
0.507549
0.147192
-0.622062
2.567730
3.577843
3.126793
2.271011
3.221034
4.012337
3.669324
3.166366
4.586539
3.014303
-0.218539
-0.925599
-0.740083
0.130338
0.829445
-1.606229
-2.796802
-1.677039
-0.595869
-0.552197
0.592295
0.125588
1.547654
2.481121
2.250207
1.216568
2.183018
3.165387
-0.151235
2.379952
1.740781
0.879830
-0.371681
-1.639220
0.228626
1.497537
-1.588077
-0.057718
0.242874
1.337684
-0.289250
3.418332
2.719450
2.058294
2.869703
1.547616
2.924146
4.207608
2.976416
-1.575279
-2.886785
-2.958824
-3.494411
-3.381116
-1.334934
-0.981066
0.289808
1.206081
0.833914
0.738231
-0.108278
2.199900
0.273019
-1.182582
1.127847
-1.489763
-1.259050
-1.316178
-1.695527
0.893845
1.580303
2.211351
0.074632
-1.366695
0.025409
-1.522707
-2.318016
-1.663677
2.204093
1.549788
-1.517025
-1.734433
2.160455
0.990221
-2.335946
-0.792881
-2.377932
-0.938412
-2.579044
-1.926373
-0.907130
1.986810
2.996302
-0.358206
-0.692218
-1.675711
-0.768584
0.045931
--------------------------------------------------------------------Zero-point correction=
0.368788 (Hartree/Particle)
Thermal correction to Energy=
0.394525
Thermal correction to Enthalpy=
0.395469
Thermal correction to Gibbs Free Energy=
0.310796
Sum of electronic and zero-point Energies=
-1466.448622
Sum of electronic and thermal Energies=
-1466.422885
Sum of electronic and thermal Enthalpies=
-1466.421941
Sum of electronic and thermal Free Energies=
-1466.506614
1a
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-6.523895
1.468736 -0.950124
2
6
0
-5.314286
0.678348 -0.512999
3
6
0
-4.680648
-0.209637 -1.395091
4
6
0
-3.549112
-0.925910 -1.010091
5
6
0
-3.037223
-0.753228
0.279504
6
6
0
-3.660119
0.111647
1.183643
7
6
0
-4.791251
0.819661
0.780356
8
16
0
-1.550118
-1.633735
0.770609
9
8
0
-1.443323
-2.816574 -0.083863
10
8
0
-1.553900
-1.708291
2.233335
11
7
0
-0.263329
-0.637072
0.360530
12
6
0
0.159790
-0.611126 -1.057618
13
6
0
0.039345
0.479444
1.281041
14
6
0
1.321314
0.343158 -1.261530
15
6
0
1.071537
1.752440 -0.717157
16
6
0
-0.305121
2.369971 -1.037299
17
6
0
2.161933
2.742304 -1.149867
18
6
0
1.213744
1.283988
0.757283
19
6
0
2.333659
1.504674
1.488446
20
6
0
3.153835
2.027226
2.374157
21
46
0
2.789176
-0.197115
0.125240
22
1
0
-6.224931
2.399502 -1.448328
23
1
0
-7.152966
1.742343 -0.098468
24
1
0
-7.136162
0.903918 -1.659231
25
1
0
-5.086905
-0.352332 -2.393102
26
1
0
-3.083418
-1.638006 -1.682640
27
1
0
-3.280357
0.196488
2.196029
28
1
0
-5.283799
1.483072
1.486460
29
1
0
0.442794
-1.624932 -1.343779
30
1
0
-0.674620
-0.297856 -1.711049
31
1
0
0.258405
0.069054
2.266375
32
1
0
-0.819525
1.162819
1.381170
33
1
0
1.763216
0.261788 -2.257262
34
1
0
-0.427243
3.317807 -0.501764
35
1
0
-0.371100
2.582827 -2.109369
36
1
0
-1.146863
1.725880 -0.776456
37
1
0
2.057507
2.957534 -2.218351
38
1
0
3.165125
2.344103 -0.979889
39
1
0
2.071270
3.686536 -0.603677
40
1
0
2.858000
2.895392
2.961367
41
1
0
4.146576
1.625096
2.551349
42
8
0
3.699784
-1.684833 -0.744373
43
6
0
4.285528
-1.618788 -2.013166
44
1
0
4.991999
-0.780178 -2.136849
45
1
0
4.845668
-2.549769 -2.193016
46
1
0
3.535757
-1.544440 -2.821738
--------------------------------------------------------------------Zero-point correction=
0.371936 (Hartree/Particle)
Thermal correction to Energy=
0.397311
Thermal correction to Enthalpy=
0.398255
Thermal correction to Gibbs Free Energy=
0.314934
Sum of electronic and zero-point Energies=
-1466.499310
Sum of electronic and thermal Energies=
-1466.473936
Sum of electronic and thermal Enthalpies=
-1466.472992
Sum of electronic and thermal Free Energies=
-1466.556312
TSa2
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-6.889153
0.793395
0.175962
2
6
0
-5.504177
0.195089
0.138055
3
6
0
-4.820656
0.062787 -1.083271
4
6
0
-3.552184
-0.502544 -1.140639
5
6
0
-2.951758
-0.938984
0.044601
6
6
0
-3.606883
-0.829246
1.270400
7
6
0
-4.879845
-0.258147
1.306387
8
16
0
-1.335445
-1.697513 -0.019992
9
8
0
-1.224258
-2.510275 -1.233784
10
8
0
-1.038146
-2.250570
1.303608
11
7
0
-0.325286
-0.325705 -0.313150
12
6
0
0.764974
-0.523572 -1.185366
13
6
0
-0.024193
0.517986
0.858759
14
6
0
1.693510
0.550456 -1.354519
15
6
0
1.416493
1.950172 -0.806466
16
6
0
0.732993
2.749655 -1.949780
17
6
0
2.734815
2.652007 -0.419390
18
6
0
0.453137
1.882950
0.396620
19
6
0
0.047567
2.957671
1.026871
20
6
0
-0.353995
4.028152
1.661472
21
46
0
2.869445
-0.775263 -0.217661
22
1
0
-6.931595
1.733222 -0.384295
23
1
0
-7.212515
0.993116
1.200607
24
1
0
-7.620652
0.114454 -0.278058
25
1
0
-5.293794
0.403966 -2.000230
26
1
0
-3.035836
-0.615262 -2.087780
27
1
0
-3.129131
-1.196484
2.172051
28
1
0
-5.395748
-0.169525
2.258310
29
1
0
1.628207
-1.695723 -0.512749
30
1
0
0.552834
-1.197451 -2.009216
31
1
0
0.755300
0.021937
1.458428
32
1
0
-0.922910
0.616184
1.468384
33
1
0
2.220373
0.551872 -2.309179
34
1
0
0.504896
3.764721 -1.611443
35
1
0
1.393053
2.817942 -2.821223
36
1
0
-0.203216
2.275395 -2.259251
37
1
0
3.420139
2.681341 -1.273486
38
1
0
3.236498
2.129265
0.398765
39
1
0
2.532788
3.679883 -0.103589
40
1
0
-1.240928
4.577202
1.350550
41
1
0
0.181768
4.412888
2.527191
42
8
0
4.638552
-0.968592
0.590982
43
6
0
5.025962
-0.760877
1.919076
44
1
0
5.853893
-0.033016
1.966268
45
1
0
4.222548
-0.390918
2.577354
46
1
0
5.404862
-1.699012
2.357846
--------------------------------------------------------------------Zero-point correction=
0.366171 (Hartree/Particle)
Thermal correction to Energy=
0.391970
Thermal correction to Enthalpy=
0.392914
Thermal correction to Gibbs Free Energy=
0.306426
Sum of electronic and zero-point Energies=
-1466.478239
Sum of electronic and thermal Energies=
-1466.452440
Sum of electronic and thermal Enthalpies=
-1466.451496
Sum of electronic and thermal Free Energies=
-1466.537984
2a
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-5.096624
2.272500
0.630183
2
6
0
-4.020352
1.238463
0.405977
3
6
0
-3.624249
0.887561 -0.893481
4
6
0
-2.615265
-0.045897 -1.113234
5
6
0
-1.990026
-0.643619 -0.015898
6
6
0
-2.372052
-0.322167
1.288140
7
6
0
-3.384055
0.615191
1.487911
8
16
0
-0.661658
-1.819523 -0.285488
9
8
0
-0.857978
-2.421228 -1.604991
10
8
0
-0.525786
-2.617894
0.932860
11
7
0
0.768263
-0.908563 -0.396005
12
6
0
1.071413
-0.268531 -1.612206
13
6
0
1.261144
-0.270385
0.839064
14
6
0
1.978813
0.710200 -1.718641
15
6
0
2.820779
1.241878 -0.572683
16
6
0
2.336971
2.657532 -0.164013
17
6
0
4.291283
1.327021 -1.025822
18
6
0
2.658027
0.277421
0.611073
19
6
0
3.631048
-0.068208
1.416759
20
6
0
4.591898
-0.418388
2.231170
21
1
0
-4.675574
3.285393
0.614718
22
1
0
-5.586976
2.137224
1.598023
23
1
0
-5.862217
2.228007 -0.149820
24
1
0
-4.120413
1.344925 -1.745250
25
1
0
-2.331974
-0.332181 -2.119855
26
1
0
-1.900830
-0.823275
2.126332
27
1
0
-3.691031
0.858584
2.501444
28
1
0
0.546835
-0.671026 -2.469934
29
1
0
1.260759
-1.013676
1.634827
30
1
0
0.584911
0.551835
1.123182
31
1
0
2.171516
1.119304 -2.706586
32
1
0
2.978626
3.071605
0.620986
33
1
0
2.367055
3.334229 -1.025163
34
1
0
1.306956
2.639365
0.203768
35
1
0
4.383959
2.009625 -1.877255
36
1
0
4.664422
0.345636 -1.330749
37
1
0
4.929807
1.700258 -0.219838
38
1
0
4.801430
0.140560
3.140828
39
1
0
5.219024
-1.284550
2.031446
--------------------------------------------------------------------Zero-point correction=
0.318238 (Hartree/Particle)
Thermal correction to Energy=
0.338238
Thermal correction to Enthalpy=
0.339182
Thermal correction to Gibbs Free Energy=
0.268387
Sum of electronic and zero-point Energies=
-1224.107171
Sum of electronic and thermal Energies=
-1224.087172
Sum of electronic and thermal Enthalpies=
-1224.086228
Sum of electronic and thermal Free Energies=
-1224.157023
TSb1
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
6.939391
1.981022
0.368741
2
6
0
5.730855
1.097286
0.176662
3
6
0
5.206491
0.860145 -1.100196
4
6
0
4.106178
0.021899 -1.284313
5
6
0
3.520133
-0.578861 -0.170821
6
6
0
4.025001
-0.365950
1.115121
7
6
0
5.123138
0.471719
1.278270
8
16
0
2.125250
-1.676532 -0.393323
9
8
0
2.221357
-2.784694
0.562467
10
8
0
1.980463
-1.937106 -1.832701
11
7
0
0.839588
-0.704935
0.174533
12
6
0
-0.342694
-1.468092
0.621245
13
6
0
0.398563
0.362012 -0.747885
14
6
0
-1.359418
-0.464816
1.131106
15
6
0
-2.787271
-0.788012
1.167722
16
6
0
-3.580242
-0.185815
2.314978
17
6
0
-3.291809
-2.159324
0.748452
18
6
0
-0.758670
1.030682 -0.046566
19
6
0
-0.801174
2.275048
0.353730
20
6
0
-0.862526
3.515975
0.775810
21
46
0
-2.787823
0.486343 -0.467465
22
1
0
6.835370
2.612490
1.256584
23
1
0
7.845752
1.378482
0.504989
24
1
0
7.103045
2.630619 -0.495162
25
1
0
5.666221
1.332652 -1.963945
26
1
0
3.708994
-0.176542 -2.273810
27
1
0
3.566249
-0.857309
1.966214
28
1
0
5.520532
0.641992
2.275434
29
1
0
-0.039491
-2.141127
1.427625
30
1
0
-0.765772
-2.070818 -0.191564
31
1
0
1.219494
1.065413 -0.911624
32
1
0
0.087417
-0.050443 -1.718155
33
1
0
-1.009340
0.085564
2.001254
34
1
0
-3.524111
-0.844110
3.195394
35
1
0
-4.637514
-0.088690
2.050339
36
1
0
-3.205430
0.800084
2.602450
37
1
0
-4.365527
-2.112084
0.551603
38
1
0
-2.810392
-2.543514 -0.151696
39
1
0
-3.130769
-2.883583
1.561432
40
1
0
-1.359745
4.292216
0.198963
41
1
0
-0.412879
3.813141
1.721651
42
8
0
-4.546555
0.280751 -1.350924
43
6
0
-5.740542
0.676724 -0.752239
44
1
0
-5.752752
1.729375 -0.414926
45
1
0
-6.567172
0.559381 -1.472841
46
1
0
-6.007997
0.052648
0.124972
--------------------------------------------------------------------Zero-point correction=
0.369010 (Hartree/Particle)
Thermal correction to Energy=
0.394833
Thermal correction to Enthalpy=
0.395778
Thermal correction to Gibbs Free Energy=
0.310732
Sum of electronic and zero-point Energies=
-1466.471687
Sum of electronic and thermal Energies=
-1466.445864
Sum of electronic and thermal Enthalpies=
-1466.444919
Sum of electronic and thermal Free Energies=
-1466.529965
1b
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
7.082991
1.878323
0.039639
2
6
0
5.833970
1.034068 -0.036213
3
6
0
5.218263
0.765818 -1.265113
4
6
0
4.081008
-0.039471 -1.342525
5
6
0
3.551003
-0.575493 -0.169858
6
6
0
4.146387
-0.328686
1.070623
7
6
0
5.279453
0.475459
1.127713
8
16
0
2.111289
-1.635064 -0.251613
9
8
0
2.256518
-2.722735
0.720405
10
8
0
1.844640
-1.921444 -1.668781
11
7
0
0.906022
-0.620599
0.388718
12
6
0
-0.229598
-1.301490
1.054948
13
6
0
0.337016
0.387716 -0.530076
14
6
0
-1.145896
-0.119078
1.422361
15
6
0
-2.669788
-0.332478
1.359911
16
6
0
-3.431883
0.505235
2.375994
17
6
0
-3.203754
-1.751663
1.277488
18
6
0
-0.853911
0.886686
0.281422
19
6
0
-1.449066
2.098606
0.157971
20
6
0
-1.599563
3.406716
0.210268
21
46
0
-2.910525
0.625037 -0.484791
22
1
0
7.066367
2.539573
0.911606
23
1
0
7.975583
1.247137
0.129640
24
1
0
7.205473
2.495181 -0.854600
25
1
0
5.635587
1.186666 -2.175885
26
1
0
3.613084
-0.262765 -2.295101
27
1
0
3.729068
-0.768827
1.969760
28
1
0
5.746726
0.671276
2.089285
29
1
0
0.127197
-1.859377
1.920066
30
1
0
-0.733348
-1.995934
0.371844
31
1
0
1.060520
1.185928 -0.721924
32
1
0
0.037178
-0.052385 -1.490096
33
1
0
-0.834375
0.292863
2.392840
34
1
0
-3.310462
0.052606
3.373876
35
1
0
-4.499517
0.525537
2.143710
36
1
0
-3.064443
1.532720
2.430571
37
1
0
-2.976526
-2.286585
2.213523
38
1
0
-4.285835
-1.726378
1.141629
39
1
0
-2.781293
-2.328359
0.452472
40
1
0
-2.449621
3.911317 -0.238367
41
1
0
-0.870767
4.027689
0.730167
42
8
0
-4.697999
-0.121438 -0.904709
43
6
0
-4.817285
-1.067389 -1.930966
44
1
0
-4.448271
-2.067590 -1.634762
45
1
0
-5.883260
-1.188171 -2.185174
46
1
0
-4.299030
-0.790939 -2.866769
--------------------------------------------------------------------Zero-point correction=
0.371166 (Hartree/Particle)
Thermal correction to Energy=
0.396962
Thermal correction to Enthalpy=
0.397906
Thermal correction to Gibbs Free Energy=
0.312225
Sum of electronic and zero-point Energies=
-1466.507480
Sum of electronic and thermal Energies=
-1466.481684
Sum of electronic and thermal Enthalpies=
-1466.480740
Sum of electronic and thermal Free Energies=
-1466.566421
TSb2
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
7.347543
1.692363
0.852946
2
6
0
6.097717
0.976648
0.400869
3
6
0
5.477008
1.300337 -0.811492
4
6
0
4.314009
0.647892 -1.224422
5
6
0
3.765962
-0.339244 -0.407381
6
6
0
4.369841
-0.691663
0.803668
7
6
0
5.527770
-0.030917
1.198134
8
16
0
2.294065
-1.206544 -0.939570
9
8
0
2.404605
-2.624810 -0.582993
10
8
0
2.013952
-0.804457 -2.325472
11
7
0
1.132900
-0.571263
0.126331
12
6
0
-0.061468
-1.412640
0.341847
13
6
0
0.663341
0.806379 -0.142167
14
6
0
-0.905758
-0.512495
1.261358
15
6
0
-2.377052
-0.879456
1.435254
16
6
0
-3.015198
-0.325596
2.692894
17
6
0
-2.935034
-2.052987
0.837767
18
6
0
-0.620422
0.885372
0.680194
19
6
0
-1.354025
1.961936
0.795766
20
6
0
-2.089094
3.041974
0.852338
21
46
0
-3.516636
-0.227108 -0.263992
22
1
0
7.761317
2.317754
0.057824
23
1
0
7.140271
2.340286
1.713011
24
1
0
8.121202
0.982611
1.164224
25
1
0
5.910107
2.068664 -1.446135
26
1
0
3.840487
0.886201 -2.170519
27
1
0
3.940875
-1.478521
1.414583
28
1
0
6.004195
-0.303300
2.136379
29
1
0
0.226779
-2.358632
0.800809
30
1
0
-0.591954
-1.613598 -0.600830
31
1
0
1.418784
1.529823
0.178625
32
1
0
0.453651
0.965665 -1.208402
33
1
0
-0.444973
-0.554944
2.260624
34
1
0
-2.513064
-0.740621
3.579501
35
1
0
-4.076418
-0.578395
2.753299
36
1
0
-2.914568
0.762047
2.737892
37
1
0
-3.736866
-2.551784
1.378775
38
1
0
-3.896333
-1.747970 -0.327817
39
1
0
-2.297658
-2.731129
0.277602
40
1
0
-2.867250
3.205637
0.108947
41
1
0
-1.958245
3.791051
1.630889
42
8
0
-4.147176
1.212014 -1.432384
43
6
0
-5.410933
1.815329 -1.419699
44
1
0
-5.333455
2.853250 -1.785194
45
1
0
-6.107548
1.294001 -2.097390
46
1
0
-5.885705
1.851031 -0.424695
--------------------------------------------------------------------Zero-point correction=
0.366164 (Hartree/Particle)
Thermal correction to Energy=
0.392135
Thermal correction to Enthalpy=
0.393079
Thermal correction to Gibbs Free Energy=
0.305925
Sum of electronic and zero-point Energies=
-1466.473788
Sum of electronic and thermal Energies=
-1466.447817
Sum of electronic and thermal Enthalpies=
-1466.446873
Sum of electronic and thermal Free Energies=
-1466.534027
2b
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
5.758191
1.732894
0.705784
2
6
0
4.503601
0.940666
0.427630
3
6
0
4.098964
0.690531 -0.891529
4
6
0
2.945318
-0.040899 -1.164980
5
6
0
2.183077
-0.527232 -0.102126
6
6
0
2.565456
-0.301164
1.220876
7
6
0
3.720702
0.433841
1.474883
8
16
0
0.718607
-1.502208 -0.440917
9
8
0
0.680747
-2.658647
0.459740
10
8
0
0.639456
-1.693117 -1.898017
11
7
0
-0.506704
-0.463257
0.106181
12
6
0
-1.783398
-1.118417
0.473552
13
6
0
-0.829299
0.688728 -0.764280
14
6
0
-2.694984
0.091632
0.773749
15
6
0
-4.183643
-0.192558
0.709824
16
6
0
-4.943842
-0.024342
1.796444
17
6
0
-4.765383
-0.656334 -0.603697
18
6
0
-2.172623
1.150230 -0.213788
19
6
0
-2.764651
2.273092 -0.524394
20
6
0
-3.360066
3.393858 -0.837731
21
1
0
5.928977
1.850733
1.778726
22
1
0
6.638584
1.240759
0.277601
23
1
0
5.701654
2.733008
0.261855
24
1
0
4.696477
1.070535 -1.716062
25
1
0
2.634227
-0.245040 -2.183394
26
1
0
1.969336
-0.699760
2.034360
27
1
0
4.023295
0.613318
2.502762
28
1
0
-1.637149
-1.767640
1.336162
29
1
0
-2.185391
-1.717965 -0.354791
30
1
0
-0.050120
1.452204 -0.686695
31
1
0
-0.917524
0.386648 -1.817734
32
1
0
-2.454309
0.440347
1.785302
33
1
0
-4.525700
0.312177
2.740949
34
1
0
-6.012806
-0.216161
1.778057
35
1
0
-4.370798
-1.635223 -0.901227
36
1
0
-5.852877
-0.742215 -0.541105
37
1
0
-4.520564
0.041937 -1.411325
38
1
0
-4.039882
3.463318 -1.684689
39
1
0
-3.202366
4.304115 -0.262432
--------------------------------------------------------------------Zero-point correction=
0.317556 (Hartree/Particle)
Thermal correction to Energy=
0.337188
Thermal correction to Enthalpy=
0.338132
Thermal correction to Gibbs Free Energy=
0.266355
Sum of electronic and zero-point Energies=
-1224.096466
Sum of electronic and thermal Energies=
-1224.076834
Sum of electronic and thermal Enthalpies=
-1224.075890
Sum of electronic and thermal Free Energies=
-1224.147667
R2
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
7.617235
-1.430879
0.704899
2
6
0
6.337324
-0.813123
0.196329
3
6
0
6.073882
0.551558
0.391614
4
6
0
4.885389
1.127832 -0.049299
5
6
0
3.938427
0.328748 -0.697397
6
6
0
4.182985
-1.028543 -0.920475
7
6
0
5.379143
-1.587558 -0.471706
8
16
0
2.379049
1.045887 -1.226933
9
8
0
1.786118
0.125239 -2.198313
10
8
0
2.622911
2.459377 -1.532348
11
7
0
1.352142
1.030252
0.111324
12
6
0
1.569588
2.033658
1.182615
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
6
6
6
6
6
6
6
6
46
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
8
6
1
1
1
6
6
6
6
1
6
1
6
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0.808858
0.283465
-0.575921
-1.813103
-0.402083
-0.536166
-1.492901
-2.723931
-1.933113
8.453852
7.519283
7.880647
6.815634
4.703822
3.458447
5.574769
2.253982
2.065383
0.749170
1.480347
0.057846
-1.813175
-2.718162
-1.894566
0.486037
-1.272101
-0.358332
-2.736186
-1.675562
-0.761887
-1.076947
-0.676066
0.249321
-3.988863
-5.147933
-4.081188
-6.367673
-5.086176
-5.300806
-3.188381
-6.448690
-7.254472
-5.360146
-7.399070
-0.276441
2.468542
3.382770
3.760704
4.100486
-0.551038
-0.214863
-0.474841
-2.079678
-0.728902
-1.722556
-2.329595
1.173480
2.189581
-1.622986
-2.640986
1.627094
2.882029
-0.303382
-1.094703
2.000527
4.833439
3.573618
3.206850
3.792454
3.917597
5.185979
-0.961795
-3.508580
-4.555390
-5.405073
-4.924481
-4.269347
0.141980
-0.077838
0.935771
0.474864
-0.687712
1.484926
1.112573
1.257173
0.295615
2.092520
1.688143
0.511894
1.847129
1.368218
2.145039
0.053635
-0.045721
-0.809513
-1.363976
0.212249
0.639647
1.758002
0.140425
0.885956
0.077748
-1.466353
-0.653492
1.941936
0.710521
1.604806
0.225829
2.804158
2.378435
1.552879
3.084300
-0.499335
-0.589759
0.212309
-2.338699
1.510386
1.346328
1.973982
0.311430
1.686915
-0.939430
-1.704305
0.219943
-1.319815
-2.601941
0.600998
0.811713
-0.166082
-1.920542
1.499430
0.134554
--------------------------------------------------------------------Zero-point correction=
0.450730 (Hartree/Particle)
Thermal correction to Energy=
0.482877
Thermal correction to Enthalpy=
0.483822
Thermal correction to Gibbs Free Energy=
0.379150
Sum of electronic and zero-point Energies=
-1697.460451
Sum of electronic and thermal Energies=
-1697.428304
Sum of electronic and thermal Enthalpies=
-1697.427360
Sum of electronic and thermal Free Energies=
-1697.532032
TSc1
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-6.900799
-2.816644
1.024028
2
6
0
-5.804855
-2.000918
0.381536
3
6
0
-5.781691
-0.604208
0.503664
4
6
0
-4.790477
0.158531 -0.111848
5
6
0
-3.800493
-0.483923 -0.860342
6
6
0
-3.805896
-1.874373 -1.005433
7
6
0
-4.804484
-2.620160 -0.382445
8
16
0
-2.484079
0.483097 -1.609493
9
8
0
-2.984446
1.848632 -1.775099
10
8
0
-1.951173
-0.298277 -2.727181
11
7
0
-1.248027
0.568348 -0.458744
12
6
0
-1.479150
1.511975
0.661007
13
6
0
-0.475153
-0.675379 -0.264644
14
6
0
-0.212142
1.767500
1.461378
15
6
0
0.339493
0.687556
2.251214
16
6
0
-0.534435
-0.419748
2.821234
17
6
0
1.519060
0.977127
3.158715
18
6
0
0.838662
-0.417766
0.450741
19
6
0
1.824992
-1.249972
0.615785
20
6
0
2.861741
-2.042718
0.848820
21
46
0
1.454867
1.592064
0.241113
22
1
0
-6.535513
-3.797138
1.343706
23
1
0
-7.723002
-2.990580
0.318962
24
1
0
-7.321141
-2.307533
1.895886
25
1
0
-6.555329
-0.105433
1.081601
26
1
0
-4.793409
1.240611 -0.038658
27
1
0
-3.052344
-2.355501 -1.619402
28
1
0
-4.812641
-3.700873 -0.498348
29
1
0
-1.811338
2.446447
0.210537
30
1
0
-2.287480
1.156967
1.324892
31
1
0
-0.258289
-1.064628 -1.260930
32
1
0
-1.060074
-1.441546
0.267490
33
1
0
-0.112445
2.777233
1.859442
34
1
0
0.057159
-1.303510
3.070718
35
1
0
-0.962789
-0.031220
3.756428
36
1
0
-1.365412
-0.719965
2.186955
37
1
0
1.185076
0.991592
4.205332
38
1
0
2.001257
1.927670
2.921131
39
1
0
2.269911
0.183836
3.073261
40
1
0
2.797387
-2.722786
1.701186
41
8
0
2.093431
3.360341 -0.365841
42
6
0
1.301538
4.313232 -1.009425
43
1
0
0.559985
4.777687 -0.331568
44
1
0
1.943528
5.132648 -1.373682
45
1
0
0.748822
3.922246 -1.880830
46
6
0
4.099605
-2.124301
0.061865
47
6
0
5.107350
-3.019840
0.460384
48
6
0
4.316670
-1.333088 -1.082045
49
6
0
6.297103
-3.121331 -0.258520
50
1
0
4.951935
-3.637413
1.341665
51
6
0
5.504927
-1.436043 -1.797556
52
1
0
3.545410
-0.640224 -1.406588
53
6
0
6.501247
-2.329647 -1.389745
54
1
0
7.064639
-3.818557
0.065205
55
1
0
5.656303
-0.817080 -2.677135
56
1
0
7.428015
-2.406597 -1.950587
--------------------------------------------------------------------Zero-point correction=
0.450470 (Hartree/Particle)
Thermal correction to Energy=
0.480844
Thermal correction to Enthalpy=
0.481788
Thermal correction to Gibbs Free Energy=
0.384837
Sum of electronic and zero-point Energies=
-1697.430560
Sum of electronic and thermal Energies=
-1697.400186
Sum of electronic and thermal Enthalpies=
-1697.399242
Sum of electronic and thermal Free Energies=
-1697.496194
1c
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-7.412140
-1.617347
1.149568
2
6
0
-6.210835
-1.081167
0.408959
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
6
6
6
6
6
16
8
8
7
6
6
6
6
6
6
6
6
6
46
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
8
6
1
1
1
6
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-5.877648
-4.757656
-3.951787
-4.271320
-5.396013
-2.475865
-2.677322
-2.146520
-1.235466
-1.162081
-0.632519
-0.003649
0.015539
-1.333460
1.062871
0.458666
1.731271
2.762730
1.704207
-7.152916
-7.802062
-8.219046
-6.511526
-4.523808
-3.664506
-5.652511
-1.043679
-2.098619
-0.229318
-1.380948
0.171901
-1.238603
-1.623775
-2.151326
0.739351
2.038863
1.183223
2.605462
2.197328
2.446214
3.175868
2.852390
1.528875
4.116717
0.280057
0.781849
-0.090289
-1.447563
-1.931179
0.535488
1.967472
-0.397248
0.401908
1.428572
-0.936445
1.157037
-0.262896
-0.802185
-0.422892
-0.888245
-1.276450
-2.087679
0.948870
-1.872450
-2.523793
-0.879758
0.959123
1.840638
-2.101211
-2.984052
2.401659
1.454045
-1.261912
-1.678387
1.979848
-1.859829
-0.254387
-0.711594
0.124188
-0.035448
-1.475901
-3.141994
2.819148
3.723489
3.360983
4.651903
4.010683
-1.728727
0.473614
-0.186211
-0.924628
-1.019291
-0.352346
-1.736584
-1.959735
-2.816871
-0.613405
0.449806
-0.441139
1.390453
1.965788
2.484813
3.076541
0.613843
0.357116
0.175478
0.207605
2.184775
0.678155
1.190128
1.037976
-0.162275
-1.636405
-0.435564
-0.028544
1.035872
-1.399574
-0.118549
2.087304
2.754442
3.387477
1.767461
3.968161
2.774088
3.350298
0.412911
-0.074810
0.962706
1.707095
0.530958
1.508689
-0.277077
47
6
0
5.188798
-2.585050
0.024214
48
6
0
4.381734
-0.558871 -1.011144
49
6
0
6.489063
-2.265891 -0.364112
50
1
0
4.998601
-3.501236
0.577653
51
6
0
5.680759
-0.237719 -1.396494
52
1
0
3.561247
0.087639 -1.318122
53
6
0
6.740813
-1.088233 -1.070534
54
1
0
7.305654
-2.937816 -0.115945
55
1
0
5.862461
0.671239 -1.962181
56
1
0
7.753051
-0.839393 -1.375142
--------------------------------------------------------------------Zero-point correction=
0.453209 (Hartree/Particle)
Thermal correction to Energy=
0.483314
Thermal correction to Enthalpy=
0.484258
Thermal correction to Gibbs Free Energy=
0.387959
Sum of electronic and zero-point Energies=
-1697.479516
Sum of electronic and thermal Energies=
-1697.449411
Sum of electronic and thermal Enthalpies=
-1697.448466
Sum of electronic and thermal Free Energies=
-1697.544765
TSc2
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
6.049291
3.542362
0.184333
2
6
0
5.160440
2.344766 -0.046123
3
6
0
4.995625
1.375934
0.958571
4
6
0
4.202017
0.253091
0.752856
5
6
0
3.555661
0.098121 -0.477165
6
6
0
3.704627
1.038017 -1.496571
7
6
0
4.504796
2.158172 -1.269581
8
16
0
2.559806
-1.356732 -0.766552
9
8
0
3.185784
-2.514876 -0.123724
10
8
0
2.181703
-1.376404 -2.181740
11
7
0
1.167460
-1.015575
0.200306
12
6
0
0.585976
-2.109213
0.872052
13
6
0
0.198095
-0.062117 -0.370316
14
6
0
-0.636038
-1.890391
1.580332
15
6
0
-1.194329
-0.487161
1.814588
16
6
0
-0.668331
-0.022399
3.200145
17
6
0
-2.736738
-0.517197
1.845548
18
6
0
-0.683070
0.493542
0.736951
19
6
0
-0.982550
1.768326
0.752714
20
6
0
-1.273654
3.051977
0.775889
21
46
0
-1.355104
-3.011193 -0.052019
22
1
0
5.923322
3.944726
1.194230
23
1
0
5.839435
4.341731 -0.531115
24
1
0
7.105939
3.269613
0.074322
25
1
0
5.500849
1.503669
1.912188
26
1
0
4.090367
-0.498431
1.526928
27
1
0
3.210038
0.883059 -2.449149
28
1
0
4.623676
2.895055 -2.058981
29
1
0
0.193204
-3.153561 -0.287520
30
1
0
1.305457
-2.837011
1.232893
31
1
0
-0.413316
-0.588116 -1.120664
32
1
0
0.739271
0.745399 -0.864068
33
1
0
-0.811202
-2.574056
2.411513
34
1
0
-1.031163
0.986661
3.416407
35
1
0
-1.021142
-0.692451
3.991461
36
1
0
0.425499
-0.003953
3.222698
37
1
0
-3.092641
-1.227735
2.599608
38
1
0
-3.144879
-0.821359
0.878377
39
1
0
-3.127511
0.474191
2.093605
40
1
0
-0.614786
3.712364
1.343388
41
8
0
-3.003959
-3.751159 -0.799109
42
6
0
-3.811995
-3.241235 -1.820743
43
1
0
-4.855973
-3.153304 -1.474337
44
1
0
-3.504019
-2.251268 -2.196693
45
1
0
-3.821941
-3.930570 -2.681505
46
6
0
-2.412302
3.712254
0.108987
47
6
0
-2.583243
5.097826
0.258602
48
6
0
-3.338824
3.001625 -0.674277
49
6
0
-3.648788
5.756792 -0.354154
50
1
0
-1.873804
5.659158
0.861774
51
6
0
-4.401625
3.659901 -1.285189
52
1
0
-3.217175
1.929497 -0.799070
53
6
0
-4.562370
5.040581 -1.128268
54
1
0
-3.764609
6.829313 -0.226099
55
1
0
-5.108519
3.095583 -1.886789
56
1
0
-5.392930
5.551505 -1.606359
--------------------------------------------------------------------Zero-point correction=
0.447847 (Hartree/Particle)
Thermal correction to Energy=
0.478244
Thermal correction to Enthalpy=
0.479188
Thermal correction to Gibbs Free Energy=
0.380485
Sum of electronic and zero-point Energies=
-1697.458194
Sum of electronic and thermal Energies=
-1697.427797
Sum of electronic and thermal Enthalpies=
Sum of electronic and thermal Free Energies=
-1697.426853
-1697.525556
2c
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-3.603195
4.642190 -1.004037
2
6
0
-3.398494
3.221748 -0.536912
3
6
0
-3.594034
2.147560 -1.421976
4
6
0
-3.423631
0.832586 -1.006579
5
6
0
-3.046808
0.582135
0.316549
6
6
0
-2.853080
1.625732
1.219013
7
6
0
-3.027800
2.940095
0.782475
8
16
0
-2.847672
-1.110881
0.867248
9
8
0
-3.905480
-1.930810
0.271280
10
8
0
-2.631895
-1.079879
2.318101
11
7
0
-1.400271
-1.572549
0.100264
12
6
0
-1.345835
-2.805768 -0.578164
13
6
0
-0.146965
-1.097461
0.712295
14
6
0
-0.194243
-3.371237 -0.959536
15
6
0
1.185002
-2.775513 -0.742308
16
6
0
1.970474
-2.820158 -2.067808
17
6
0
1.955304
-3.593727
0.326861
18
6
0
1.005646
-1.329392 -0.252017
19
6
0
1.776238
-0.331859 -0.604178
20
6
0
2.541451
0.679711 -0.956244
21
1
0
-3.045433
4.841944 -1.925081
22
1
0
-3.279906
5.363238 -0.249165
23
1
0
-4.660391
4.836191 -1.219821
24
1
0
-3.887217
2.348127 -2.449056
25
1
0
-3.586586
0.007849 -1.691849
26
1
0
-2.581285
1.404775
2.245060
27
1
0
-2.876774
3.757281
1.482174
28
1
0
-2.313009
-3.246238 -0.783992
29
1
0
0.027360
-1.636854
1.653279
30
1
0
-0.239905
-0.034596
0.941115
31
1
0
-0.245066
-4.315096 -1.495102
32
1
0
2.972236
-2.397323 -1.946960
33
1
0
2.077655
-3.856068 -2.406428
34
1
0
1.452650
-2.256690 -2.848864
35
1
0
2.012642
-4.646650
0.029706
36
1
0
1.457006
-3.553943
1.299627
37
1
0
2.976113
-3.213740
0.441537
38
1
0
2.261191
1.244091 -1.847233
39
6
0
3.761097
1.142069 -0.266936
40
6
0
4.486525
2.217418 -0.803840
41
6
0
4.228085
0.544794
0.917051
42
6
0
5.644491
2.681868 -0.181348
43
1
0
4.136700
2.689970 -1.718234
44
6
0
5.383328
1.008816
1.537819
45
1
0
3.674001
-0.285598
1.345068
46
6
0
6.098344
2.079603
0.992126
47
1
0
6.191517
3.514703 -0.613870
48
1
0
5.729102
0.535125
2.452263
49
1
0
6.999637
2.439698
1.479138
--------------------------------------------------------------------Zero-point correction=
0.399544 (Hartree/Particle)
Thermal correction to Energy=
0.424350
Thermal correction to Enthalpy=
0.425294
Thermal correction to Gibbs Free Energy=
0.340546
Sum of electronic and zero-point Energies=
-1455.091564
Sum of electronic and thermal Energies=
-1455.066757
Sum of electronic and thermal Enthalpies=
-1455.065813
Sum of electronic and thermal Free Energies=
-1455.150561
TSd1
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
6.534153
3.367616
0.432470
2
6
0
5.681840
2.144463
0.196256
3
6
0
5.284509
1.778518 -1.095378
4
6
0
4.512221
0.637094 -1.317183
5
6
0
4.129994
-0.142408 -0.226791
6
6
0
4.517664
0.193727
1.073964
7
6
0
5.286461
1.334501
1.274850
8
16
0
3.167626
-1.625881 -0.498800
9
8
0
3.646116
-2.688181
0.391958
10
8
0
3.079282
-1.847372 -1.949341
11
7
0
1.652194
-1.159806
0.134989
12
6
0
0.794311
-2.287062
0.550539
13
6
0
0.861867
-0.247272 -0.715662
14
6
0
-0.472526
-1.691599
1.132291
15
6
0
-1.721782
-2.455504
1.166262
16
6
0
-2.630758
-2.198208
2.356199
17
6
0
-1.774018
-3.893615
0.676644
18
6
0
-0.423753
-0.020975
0.044574
19
6
0
-0.874446
1.113573
0.504179
20
6
0
-1.326552
2.245394
1.018256
21
46
0
-2.192466
-1.170175 -0.390521
22
1
0
6.138157
3.976671
1.251751
23
1
0
7.557453
3.084724
0.706884
24
1
0
6.591991
3.995369 -0.460434
25
1
0
5.584769
2.390606 -1.941371
26
1
0
4.214324
0.343831 -2.317883
27
1
0
4.224242
-0.435259
1.907370
28
1
0
5.590566
1.602126
2.283451
29
1
0
1.325062
-2.867561
1.309905
30
1
0
0.561001
-2.950265 -0.291561
31
1
0
1.406879
0.690511 -0.851945
32
1
0
0.665409
-0.689968 -1.702636
33
1
0
-0.289277
-1.107012
2.031229
34
1
0
-2.338631
-2.844600
3.197994
35
1
0
-3.670360
-2.435267
2.110968
36
1
0
-2.584911
-1.159168
2.693159
37
1
0
-2.812126
-4.183500
0.496027
38
1
0
-1.221105
-4.058275 -0.249013
39
1
0
-1.367835
-4.568189
1.445820
40
1
0
-0.902317
2.558414
1.974944
41
8
0
-3.829216
-1.872463 -1.256015
42
6
0
-5.036388
-2.035813 -0.581766
43
1
0
-5.386426
-1.132351 -0.050038
44
1
0
-5.824160
-2.311758 -1.302775
45
1
0
-5.003015
-2.858198
0.162485
46
6
0
-2.335679
3.146568
0.444395
47
6
0
-2.663004
4.328454
1.131068
48
6
0
-2.992302
2.869892 -0.769018
49
6
0
-3.615822
5.209487
0.622241
50
1
0
-2.163893
4.553325
2.070427
51
6
0
-3.943251
3.750192 -1.274768
52
1
0
-2.755555
1.958203 -1.309815
53
6
0
-4.259689
4.924145 -0.582633
54
1
0
-3.855436
6.117951
1.167438
55
1
0
-4.442722
3.519435 -2.211261
56
1
0
-5.003800
5.608092 -0.980020
--------------------------------------------------------------------Zero-point correction=
0.450313 (Hartree/Particle)
Thermal correction to Energy=
0.480936
Thermal correction to Enthalpy=
0.481880
Thermal correction to
Sum of electronic and
Sum of electronic and
Sum of electronic and
Sum of electronic and
Gibbs Free Energy=
zero-point Energies=
thermal Energies=
thermal Enthalpies=
thermal Free Energies=
0.383621
-1697.453506
-1697.422883
-1697.421939
-1697.520198
1d
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
6.666192
3.611593 -0.054385
2
6
0
5.811082
2.369183 -0.116930
3
6
0
5.315574
1.896466 -1.338537
4
6
0
4.547394
0.733377 -1.404493
5
6
0
4.268016
0.039576 -0.227989
6
6
0
4.754172
0.483587
1.005280
7
6
0
5.517088
1.645586
1.051124
8
16
0
3.311633
-1.470824 -0.303515
9
8
0
3.896957
-2.469316
0.596013
10
8
0
3.081525
-1.786442 -1.721561
11
7
0
1.863907
-0.985653
0.448413
12
6
0
1.037921
-2.092706
0.991475
13
6
0
0.966855
-0.128229 -0.354786
14
6
0
-0.228805
-1.356300
1.465875
15
6
0
-1.591374
-2.054859
1.294270
16
6
0
-2.583397
-1.705799
2.392778
17
6
0
-1.619194
-3.531265
0.942701
18
6
0
-0.302987
-0.153940
0.491185
19
6
0
-1.256908
0.811881
0.530020
20
6
0
-1.709429
2.034902
0.786180
21
46
0
-2.161355
-0.931116 -0.381605
22
1
0
6.421240
4.222293
0.820189
23
1
0
7.728881
3.350499
0.020967
24
1
0
6.541981
4.229103 -0.947909
25
1
0
5.535108
2.441926 -2.252332
26
1
0
4.172884
0.358443 -2.350708
27
1
0
4.538926
-0.077793
1.907997
28
1
0
5.895921
1.997536
2.007117
29
1
0
1.575057
-2.594497
1.795854
30
1
0
0.803071
-2.827898
0.212541
31
1
0
1.375039
0.882901 -0.441550
32
1
0
0.806528
-0.531015 -1.363955
33
1
0
-0.083629
-1.008640
2.498181
34
1
0
-2.303090
-2.248525
3.310611
35
1
0
-3.596733
-2.009970
2.119154
36
1
0
-2.587741
-0.638310
2.626926
37
1
0
-1.222303
-4.118889
1.786009
38
1
0
-2.647630
-3.840643
0.750899
39
1
0
-1.029384
-3.776833
0.057530
40
1
0
-1.052188
2.662306
1.393890
41
8
0
-3.598485
-2.150007 -1.009009
42
6
0
-3.402181
-2.912253 -2.167519
43
1
0
-2.734301
-3.778584 -2.000145
44
1
0
-4.371082
-3.322649 -2.496796
45
1
0
-2.992811
-2.343602 -3.021816
46
6
0
-2.960784
2.683171
0.368218
47
6
0
-3.098021
4.066173
0.584581
48
6
0
-4.026264
1.995286 -0.241836
49
6
0
-4.248766
4.744859
0.188234
50
1
0
-2.287455
4.611660
1.061777
51
6
0
-5.175278
2.674294 -0.637644
52
1
0
-3.963141
0.919975 -0.387772
53
6
0
-5.291823
4.051583 -0.427857
54
1
0
-4.330983
5.814013
0.361758
55
1
0
-5.986640
2.123528 -1.104716
56
1
0
-6.191188
4.576894 -0.735714
--------------------------------------------------------------------Zero-point correction=
0.452294 (Hartree/Particle)
Thermal correction to Energy=
0.482869
Thermal correction to Enthalpy=
0.483813
Thermal correction to Gibbs Free Energy=
0.384806
Sum of electronic and zero-point Energies=
-1697.488187
Sum of electronic and thermal Energies=
-1697.457612
Sum of electronic and thermal Enthalpies=
-1697.456668
Sum of electronic and thermal Free Energies=
-1697.555675
TSd2
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-7.132311
3.184709 -0.127528
2
6
0
-6.112918
2.080985
0.018241
3
6
0
-5.430901
1.882584
1.225017
4
6
0
-4.504615
0.848611
1.369074
5
6
0
-4.256409
0.007375
0.285721
6
6
0
-4.926462
0.176914 -0.929489
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
6
16
8
8
7
6
6
6
6
6
6
6
6
6
46
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
8
6
1
1
1
6
6
6
6
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-5.845483
-3.092653
-3.598775
-2.712924
-1.792449
-0.858154
-0.960192
0.264779
1.625719
2.671689
1.758499
0.221548
0.984147
1.700375
2.419729
-7.022894
-8.152047
-7.042224
-5.627442
-3.984054
-4.731092
-6.368764
-1.369130
-0.455423
-1.508935
-0.632484
-0.037733
2.310207
3.610922
2.871433
2.573449
2.308049
0.875554
1.348602
3.068565
2.351573
2.456270
1.275289
2.760818
2.944734
3.541908
3.561934
4.723242
3.072828
1.213082
-1.339774
-2.522958
-1.420739
-0.781309
-1.834705
0.287797
-1.022915
-1.710112
-0.992203
-3.116985
0.328719
1.374433
2.465636
-2.015436
3.704957
2.782348
3.922952
2.542339
0.684290
-0.498143
1.351564
-2.522945
-2.397679
1.231759
0.029517
-0.822379
-0.878556
-1.549368
0.011476
-3.622592
-3.535948
-3.731887
3.173245
-1.014541
-0.702574
0.371552
-0.927741
-1.252769
2.851793
4.081594
2.032461
4.488009
4.721167
-1.054171
0.465651
-0.237776
1.884106
-0.480765
-0.929261
0.108103
-1.608328
-1.681614
-2.508374
-1.494402
-0.854899
-1.032050
-1.211078
0.292533
-1.084494
-0.093704
0.673660
2.065706
2.306107
-1.755566
-1.996723
-1.602926
-0.074053
0.142261
1.126002
-2.647790
-3.540800
-2.536156
-2.126059
-2.006893
0.004160
-1.347796
-1.965508
1.842564
3.008518
3.234935
2.952339
3.870959
-0.520168
-0.845036
0.443287
-0.226150
-1.589105
51
6
0
4.743815
2.441330
1.055929
52
1
0
3.131343
1.073173
0.718003
53
6
0
5.329441
3.667905
0.726925
54
1
0
5.169824
5.442645 -0.489924
55
1
0
5.207360
1.791551
1.792505
56
1
0
6.251667
3.980333
1.208536
--------------------------------------------------------------------Zero-point correction=
0.448296 (Hartree/Particle)
Thermal correction to Energy=
0.478718
Thermal correction to Enthalpy=
0.479662
Thermal correction to Gibbs Free Energy=
0.381204
Sum of electronic and zero-point Energies=
-1697.455796
Sum of electronic and thermal Energies=
-1697.425374
Sum of electronic and thermal Enthalpies=
-1697.424430
Sum of electronic and thermal Free Energies=
-1697.522888
2d
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
6.373986
-2.811722 -1.353565
2
6
0
5.373584
-1.875100 -0.721047
3
6
0
4.693079
-2.226391
0.450235
4
6
0
3.779907
-1.353692
1.044444
5
6
0
3.543382
-0.115273
0.452061
6
6
0
4.214159
0.265908 -0.713925
7
6
0
5.119272
-0.616441 -1.291788
8
16
0
2.395067
1.027638
1.217192
9
8
0
2.951677
2.383407
1.168976
10
8
0
1.971591
0.442177
2.498791
11
7
0
1.124008
1.020891
0.094187
12
6
0
0.272896
2.232108
0.071386
13
6
0
0.226895
-0.155898
0.121373
14
6
0
-0.803480
1.834485 -0.951131
15
6
0
-2.064313
2.680004 -0.996903
16
6
0
-2.844156
2.588006 -2.285789
17
6
0
-2.464899
3.466446
0.006976
18
6
0
-1.004193
0.336291 -0.638521
19
6
0
-2.031545
-0.413871 -0.930518
20
6
0
-3.052343
-1.197861 -1.209535
21
1
0
6.201001
-2.910818 -2.430251
22
1
0
7.396839
-2.438297 -1.225152
23
1
0
6.326754
-3.809049 -0.909089
24
1
0
4.879887
-3.193872
0.907959
25
1
0
3.260120
-1.619580
1.958193
26
1
0
4.028495
1.239977 -1.152939
27
1
0
5.641786
-0.325881 -2.199415
28
1
0
0.858272
3.099105 -0.232756
29
1
0
-0.169907
2.430025
1.056553
30
1
0
0.710027
-1.010135 -0.362142
31
1
0
-0.037427
-0.440986
1.148524
32
1
0
-0.329787
1.883219 -1.943141
33
1
0
-2.229621
2.910760 -3.136427
34
1
0
-3.741294
3.211322 -2.256271
35
1
0
-3.149892
1.555774 -2.488653
36
1
0
-3.374611
4.053584 -0.078355
37
1
0
-1.920617
3.562022
0.939956
38
1
0
-3.034785
-1.749293 -2.151731
39
6
0
-4.240743
-1.419726 -0.364223
40
6
0
-5.184848
-2.385969 -0.745581
41
6
0
-4.463755
-0.691506
0.817512
42
6
0
-6.315727
-2.626547
0.033729
43
1
0
-5.025880
-2.953220 -1.659254
44
6
0
-5.592023
-0.932952
1.594407
45
1
0
-3.748542
0.071318
1.110890
46
6
0
-6.523116
-1.902286
1.207744
47
1
0
-7.034331
-3.379483 -0.277020
48
1
0
-5.750180
-0.360795
2.504142
49
1
0
-7.403704
-2.086881
1.815816
--------------------------------------------------------------------Zero-point correction=
0.399379 (Hartree/Particle)
Thermal correction to Energy=
0.424377
Thermal correction to Enthalpy=
0.425322
Thermal correction to Gibbs Free Energy=
0.339384
Sum of electronic and zero-point Energies=
-1455.079439
Sum of electronic and thermal Energies=
-1455.054440
Sum of electronic and thermal Enthalpies=
-1455.053496
Sum of electronic and thermal Free Energies=
-1455.139434