Keadaan awal

3D

CARTESIAN
Nomor
1
2
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

Atom
Na(1)
Cl(2)
Cl(3)
Cl(4)
Cl(5)
Na(6)
Na(7)
Na(8)
Na(9)
Cl(10)
Na(11)
Na(12)
Na(13)
Na(14)
Cl(15)
Cl(16)
Cl(17)
Cl(18)
Cl(19)
Na(20)
Na(21)
Na(22)
Na(23)
Cl(24)
Cl(25)
Cl(26)
Cl(27)
Na(28)
Cl(29)
Cl(30)
Cl(31)
Na(32)
Na(33)
Cl(34)
Na(35)

X(A)
-0.1575
1.9588
-2.33
-0.457
0.1581
-2.5336
-2.0041
2.2566
1.6395
1.9821
4.0443
-0.1908
1.6042
2.2348
-0.472
0.0958
4.3696
3.7291
-2.2337
-0.1228
-4.3558
-2.5216
-1.9398
-4.6328
-4.0956
0.1821
-0.4242
4.0414
4.3836
3.7299
6.1648
6.4404
5.7522
1.9979
2.2359

Y(A)
0.5576
1.5442
-0.4552
3.3784
-2.1976
2.302
-3.1726
-1.221
4.3172
-0.059
0.9338
-1.0006
2.6835
-2.7827
1.6974
-3.7569
-1.8107
3.709
1.1594
2.1259
0.1573
3.9272
-1.6064
2.9303
-2.5938
-0.6263
4.9482
2.4928
-0.2411
5.3191
1.9036
-0.8377
4.6195
3.1114
0.2577

Z(A)
2.3564
0.5338
4.2272
3.4515
1.3161
5.2325
3.1349
-0.5975
1.6021
4.4338
2.5789
6.172
5.4165
3.3391
7.1821
5.202
1.5504
3.6759
0.3424
-1.5647
2.1933
1.4236
-0.8019
3.3078
1.1496
-2.6288
-0.3918
-1.3593
-2.4115
-0.2154
0.7832
-0.3277
1.7579
-3.3811
-4.6165

36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63

Na(36)
Na(37)
Cl(38)
Cl(39)
Cl(40)
Cl(41)
Na(42)
Na(43)
Na(44)
Na(45)
Na(46)
Cl(47)
Cl(48)
Na(49)
Cl(50)
Cl(51)
Na(52)
Cl(53)
Cl(54)
Na(55)
Cl(56)
Cl(57)
Cl(58)
Na(59)
Na(60)
Cl(61)
Na(62)
Na(63)

1.6618
-4.2957
-2.2164
-6.4528
-4.0407
-4.5884
-1.8442
-6.1425
-6.6195
-2.486
-0.1219
-0.4116
0.2065
4.73
6.8157
2.7624
-3.7762
-5.9083
-1.7167
0.4338
2.5514
-1.6379
2.5674
4.6396
0.4926
-1.7355
0.3772
-3.7744

5.8694
1.7393
2.7512
0.7388
-0.9964
4.5681
-0.0855
-1.9968
3.4734
5.5141
3.7512
6.5627
1.0892
-3.0083
-3.5805
-2.4836
-3.7553
-4.7368
-2.8638
-4.9183
-5.5175
-4.3573
-3.9731
-4.5363
-3.3237
-5.9093
-6.4238
-5.3049

-2.287
-1.7204
-3.5419
0.2282
-2.7766
-0.5543
-4.81
-0.9043
1.2318
-2.4391
-5.421
-4.2295
-6.5432
-3.4766
-1.2841
-5.5716
-3.8881
-1.9246
-5.735
0.1554
2.2985
-1.8546
-1.649
0.4272
-3.8849
2.0797
4.0148
-0.0067

INTERNAL COORDINATES
Nomo
r
1
2
3

Bond
Atom

Bond
Length (A)

Angle
Atom

Angle
(0)

Atom
Na(1)
Cl(2)
Cl(3)

4
5
6

Na(1)
Cl(2)

2.9621
6.0028

Na(1)

Cl(4)
Cl(5)
Na(6)

Cl(3)
Cl(4)
Cl(5)

4.3366
6.0025
6.5445

Na(1)
Na(1)
Na(1)

7
8

Na(7)
Na(8)

Na(6)
Na(7)

5.8866
5.9911

Na(1)
Na(1)

Na(9)

Na(8)

5.9909

Na(1)

10

Na(9)

5.2237

Na(1)

Cl(10)

2.946

Na(1)

Na(11)

5.8812

Na(1)

Na(12)

4.1672

Na(1)

14

Cl(10)
Na(11
)
Na(12
)
Na(13
)
Na(14
)

0.0004
44.512
6
0.3481
26.674
45.999
1
44.632
44.978
4
35.660
7

Na(13)

5.8816

Na(1)

15

Cl(15)

Na(14)

6.4936

Na(1)

16

Cl(16)

Cl(15)

5.8303

Na(1)

17

Cl(17)

Cl(16)

5.9488

Na(1)

18

Cl(18)

Cl(17)

5.9494

Na(1)

19

Cl(19)
Na(20
)
Na(21
)
Na(22
)
Na(23

Cl(18)

7.2916

Na(1)

Cl(19)

3.0045

Na(1)

Na(20)

5.993

Na(1)

Na(21)
Na(22)

4.2625
5.9927

Na(1)
Na(1)

11
12
13

20
21
22
23

2nd Angle
Atom

2nd
Angle (0)

2nd Angle
Type

Cl(2)
Cl(2)

Dihedral
Dihedral

Cl(2)
Cl(2)

-92.6069
178.9788
179.7812
-0.5059

Cl(2)

-0.8134

Dihedral

Cl(2)

-88.6179

Dihedral

89.66
44.490
9
59.633
3
45.910
2
49.916
2
56.589
1
54.887
7
54.921
2
19.314
7
90.258
7

Cl(2)

-0.0206

Dihedral

Cl(2)

179.7739

Dihedral

Cl(2)

54.263

Dihedral

Cl(2)

-90.116

Dihedral

Cl(2)

Dihedral

Cl(2)

124.5014
120.0952

Cl(2)

-0.0273

Dihedral

Cl(2)

59.7473

Dihedral

Cl(2)

60.9988

Dihedral

Cl(2)

0.9536

Dihedral

44.766
59.670
4
44.803

Cl(2)

-179.377

Dihedral

Cl(2)
Cl(2)

-54.2989
90.6905

Dihedral
Dihedral

Dihedral
Dihedral

Dihedral

5
Cl(2)
Cl(2)

122.0024

Dihedral

Cl(2)

-0.0026

Dihedral

Cl(2)

-59.8809

Dihedral

Cl(2)

1.0208

Dihedral

Cl(2)

130.7129

Dihedral

Cl(2)

-0.6718

Dihedral

Cl(2)

-47.548

Dihedral

Cl(2)

-90.2511

Dihedral

Cl(2)

49.3091

Dihedral

Cl(2)

22.565

Dihedral

Na(1)

50.412
55.089
7
53.811
2
54.601
4
69.747
9
90.184
4
63.367
4
70.974
5
89.421
5
65.431
2
57.573
8
90.866
9

125.5066

Cl(2)

92.5335

Dihedral

6.103

Na(1)

64.621

Cl(2)

-50.2361

Dihedral

Na(36)

7.2712

Na(1)

Cl(2)

130.1322

Dihedral

Cl(38)

Na(37)

2.9437

Na(1)

48.061
90.055
4

Cl(2)

Dihedral

39
40

Cl(39)
Cl(40)

Cl(38)
Cl(39)

6.0176
4.2258

Na(1)
Na(1)

Cl(2)
Cl(2)

41

Cl(41)
Na(42
)
Na(43
)
Na(44
)
Na(45
)
Na(46

Cl(40)

6.0168

Na(1)

Cl(2)

-89.5726

Dihedral

Cl(41)

6.8774

Na(1)

Cl(2)

6.1142

Na(1)

Na(43)

5.8918

Na(1)

Cl(2)

61.3972
179.0918
100.7272

Dihedral

Na(42)

Na(44)
Na(45)

5.8929
4.1938

Na(1)
Na(1)

63.256
71.09
63.256
4
66.218
5
64.418
4
65.058
1
66.846
2
90.108

-0.537
179.8759
48.2301

Cl(2)
Cl(2)

-0.116
40.1377

Dihedral
Dihedral

24

Cl(24)

Na(23)

6.6876

Na(1)

25

Cl(25)

Cl(24)

5.955

Na(1)

26

Cl(26)

Cl(25)

6.037

Na(1)

27

Cl(26)

6.0372

Na(1)

28

Cl(27)
Na(28
)

Cl(27)

5.1872

Na(1)

29

Cl(29)

Na(28)

2.9493

Na(1)

30

Cl(30)

Cl(29)

6.0139

Na(1)

31

Cl(31)
Na(32
)
Na(33
)

Cl(30)

4.3118

Na(1)

Cl(31)

2.9706

Na(1)

Na(32)

5.8825

Na(1)

Na(33)

6.5405

Na(1)

Cl(34)

3.1187

Na(35)

37

Cl(34)
Na(35
)
Na(36
)
Na(37
)

38

32
33
34
35
36

42
43
44
45
46

Cl(2)

Dihedral

Dihedral
Dihedral

Dihedral
Dihedral

)
47

Cl(47)

Na(46)

3.0672

Na(1)

48

Cl(47)

5.9745

Na(1)

49

Cl(48)
Na(49
)

Cl(48)

6.8305

Na(1)

50

Cl(50)

Na(49)

3.0797

Na(1)

51

Cl(50)

6.0012

Na(1)

52

Cl(51)
Na(52
)

Cl(51)

6.8706

Na(1)

53

Cl(53)

Na(52)

3.0601

Na(1)

54

Cl(53)

5.9663

Na(1)

55

Cl(54)
Na(55
)

Cl(54)

6.5987

Na(1)

56

Cl(56)

Na(55)

3.0718

Na(1)

57

Cl(57)

Cl(56)

6.012

Na(1)

58

Cl(58)
Na(59
)
Na(60
)

Cl(57)

4.2278

Na(1)

Cl(58)

2.9869

Na(1)

Na(59)

6.1043

Na(1)

Na(60)

6.8721

Na(1)

Cl(61)

2.9107

Na(1)

Na(62)

5.8873

Na(1)

59
60
61
62
63

Cl(61)
Na(62
)
Na(63
)

KEADAAN RUSAK

8
89.335
8
70.493
3
62.837
8
88.774
1
71.193
6
62.410
9
89.305
1
70.546
1
41.661
4
89.423
7
62.998
5
71.343
1
89.661
1
66.380
5
55.609
9
88.398
2
66.782
2

Cl(2)

-89.447

Dihedral

Cl(2)

71.3453

Dihedral

Cl(2)

63.2769

Dihedral

Cl(2)

90.0829

Dihedral

Cl(2)

Dihedral

Cl(2)

-71.2012
151.8969

Cl(2)

179.6537

Dihedral

Cl(2)

0.1969

Dihedral

Cl(2)

107.6519

Dihedral

Cl(2)

90.101

Dihedral

Cl(2)

-90.7796

Dihedral

Cl(2)

41.8188

Dihedral

Cl(2)

89.5045

Dihedral

Cl(2)

-77.8567

Dihedral

Cl(2)

151.2459

Dihedral

Cl(2)

87.5603
102.5961

Dihedral

Cl(2)

Dihedral

Dihedral

3D

CARTESIAN
Nomor

Atom

X(A)

Y(A)

Z(A)

1
2
3
4

Na(1)
Cl(2)
Cl(3)
Cl(4)

-0.9084
9.6571
-0.4968
0.3352

Cl(5)

-0.5927

Na(6)

-0.7763

Na(7)

-2.755

Na(8)

1.5057

Na(9)

1.3177

10

Cl(10)

4.1672

11
12
13

Na(11)
Na(12)
Na(13)

6.2408
3.7517
1.5194

14

Na(14)

1.484

15

Cl(15)

0.7277

16

Cl(16)

4.4584

17

Cl(17)

7.9828

18

Cl(18)

-5.9019

19
20

Cl(19)
Na(20)

-10.992
-1.5157

21

Na(21)

-10.831

22

Na(22)

-1.3121

23

Na(23)

-2.6906

24

Cl(24)

0.5861

0.863
4.3473
-5.005
7.0594
1.8922
0.6938
2.8673
0.9157
4.6121
3.1103
0.3038
3.3953
1.678
2.4773
4.6471
2.7333
4.899
5.6862
0.3925
3.5226
3.2354
8.2227
1.3011
1.8268

25

Cl(25)

4.9603

-2.587

26

Cl(26)

5.0826

27
28
29
30
31

Cl(27)
Na(28)
Cl(29)
Cl(30)
Cl(31)

-0.0338
4.9894
3.6328
6.2849
10.855

4.1629
5.4639
2.1704
0.0643
6.4129
6.7062

1.4369
8.5905
7.3507
3.4972
0.3966
7.9111
2.2154
-1.517
1.1702
7.609
5.2078
9.6144
5.5529
2.4196
7.8574
9.8982
4.0862
-5.0439
-9.3831
-3.4621
-4.3445
1.7991
-1.7214
9.4635
11.387
1
3.7286
-0.0694
-0.213
-3.331
2.4208
4.9779

7
0.5323
4.9248
3.1533
0.5631
3.1957
1.3894
4.9847
4.9902
1.6934

32

Na(32)

5.6895

33
34
35
36
37
38
39

Na(33)
Cl(34)
Na(35)
Na(36)
Na(37)
Cl(38)
Cl(39)

5.0013
-1.3989
1.4851
0.7908
-9.5754
-4.9032
-11.318

40

Cl(40)

-4.8831

41

Cl(41)

4.7643

1.1798

42

Na(42)

-2.4917

43

Na(43)

-3.7218

44
45
46
47
48

Na(44)
Na(45)
Na(46)
Cl(47)
Cl(48)

-9.4908
3.4034
1.7401
-1.1251
-2.8655

49

Na(49)

3.9792

50

Cl(50)

6.0649

51

Cl(51)

2.0116

52

Na(52)

-4.5271

53

Cl(53)

-10.594

54

Cl(54)

-4.4749

55

Na(55)

-0.2878

56

Cl(56)

1.8006

57

Cl(57)

-2.3887

58

Cl(58)

1.8166

59

Na(59)

3.8887

0.5973
6.3936
2.6264
-0.842
6.2853
6.0685
1.7285
2.7029
3.2751
2.1782
3.4499
5.7389
1.9875
5.6828
5.2121
4.0519
3.6677
4.2309

-1.2472
0.8384
-7.2313
-5.536
-2.6544
-7.6091
-7.0955
-6.2545
-3.568
10.802
7
-5.6998
2.848
-1.8191
5.6874
-3.9009
-4.9221
-10.164
-4.3961
-2.2036
-6.4911
-4.8075
-6.9912
-9.0559
-0.484
1.379
-2.7741
-2.5684
-0.4923

3.0184
5.8317
6.1184
4.9995

60

Na(60)

-0.2583

-4.8044

61

Cl(61)

-3.9655

62

Na(62)

-0.3736

63

Na(63)

-4.5253

Bond
Atom

Bond
Length
(A)

Angle
Atom

Angle
(0)

2nd
Angle
Atom

2nd
Angle
(0)

2nd
Angle
Type

Na(1)
Cl(2)
Cl(3)
Cl(4)
Cl(5)
Na(6)
Na(7)
Na(8)
Na(9)
Cl(10)
Na(11)
Na(12)
Na(13)
Na(14)

13.2266
13.8601
12.6922
9.5188
7.6117
6.4094
5.9911
6.1491
10.4505
4.6607
5.9305
4.9425
5.2044
8.9944

Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)

35.7737
28.2709
5.236
60.2794
37.7482
44.632
45.2453
57.8012
64.5691
86.5317
5.34
49.5468
57.7725

Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)

39.1479
61.9399
-144.46
-92.356
-53.145
2.6229
-25.089
40.9012
-85.027
-82.091
32.1075

Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral

-0.4596
3.0953
-0.9262

INTERNAL COORDINATES

Nomor
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15

Atom
Na(1)
Cl(2)
Cl(3)
Cl(4)
Cl(5)
Na(6)
Na(7)
Na(8)
Na(9)
Cl(10)
Na(11)
Na(12)
Na(13)
Na(14)
Cl(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

Cl(16)
Cl(17)
Cl(18)
Cl(19)
Na(20)
Na(21)
Na(22)
Na(23)
Cl(24)
Cl(25)
Cl(26)
Cl(27)
Na(28)
Cl(29)
Cl(30)
Cl(31)
Na(32)
Na(33)
Cl(34)
Na(35)
Na(36)
Na(37)
Cl(38)
Cl(39)
Cl(40)
Cl(41)
Na(42)
Na(43)
Na(44)
Na(45)
Na(46)
Cl(47)
Cl(48)
Na(49)
Cl(50)
Cl(51)
Na(52)
Cl(53)
Cl(54)
Na(55)

Cl(15)
Cl(16)
Cl(17)
Cl(18)
Cl(19)
Na(20)
Na(21)
Na(22)
Na(23)
Cl(24)
Cl(25)
Cl(26)
Cl(27)
Na(28)
Cl(29)
Cl(30)
Cl(31)
Na(32)
Na(33)
Cl(34)
Na(35)
Na(36)
Na(37)
Cl(38)
Cl(39)
Cl(40)
Cl(41)
Na(42)
Na(43)
Na(44)
Na(45)
Na(46)
Cl(47)
Cl(48)
Na(49)
Cl(50)
Cl(51)
Na(52)
Cl(53)
Cl(54)

8.5178
10.2202
19.7026
9.0381
11.6041
11.5424
16.1135
10.2468
12.0673
6.505
7.8199
11.5446
6.0084
3.9998
8.9679
5.2456
10.8552
5.8825
10.4509
4.2309
3.9643
11.6305
5.9178
6.4699
9.6591
17.5455
18.0367
11.1108
11.68
15.3178
12.0624
3.0495
7.0246
9.988
3.0797
6.0012
6.8706
6.8422
7.4686
10.2306

Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)

82.2883
57.966
17.2596
98.3341
20.2579
82.906
25.7739
20.5392
19.8491
109.354
42.012
21.1475
69.1021
77.0566
69.8898
140.563
32.0904
65.4312
57.6959
54.5338
39.5807
88.4686
54.3498
106.12
28.5759
13.1353
7.4668
45.2718
52.8367
9.4859
37.6428
82.2495
101.102
44.424
88.7741
71.1936
62.4109
142.211
51.8317
36.3052

Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)

-56.985
-9.5123
121.564
-149.37
3.3777
179.187
134.932
154.972
103.458
-64.825
-90.754
-39.99
49.6246
159.599
-29.206
18.4896
112.128
-47.514
172.968
63.8941
-68.464
-170.42
5.0907
-137.96
154.723
91.7064
-32.155
132.487
157.837
-77.408
-31.231
-162.03
138.931
58.1567
28.7158
-150.04
166.049
160.161
-78.571
84.7456

Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral

56
57
58
59
60
61
62
63

Cl(56)
Cl(57)
Cl(58)
Na(59)
Na(60)
Cl(61)
Na(62)
Na(63)

SETELAH MM2

Na(55)
Cl(56)
Cl(57)
Cl(58)
Na(59)
Na(60)
Cl(61)
Na(62)

2.8379
6.012
4.2278
2.9869
6.1043
6.3668
5.0617
5.8873

Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)
Na(1)

73.9843
62.9985
71.3431
89.6611
66.3805
66.6656
65.7448
66.7822

Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)
Cl(2)

9.2318
-161.67
-21.395
26.6545
-151.97
122.586
11.097
-173.58

Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral

CARTESIAN
Nomor Atom
1 Na(1)
2 Cl(2)
3 Cl(3)
4 Cl(4)
5 Cl(5)
6
7
8
9
10
11

Na(6)
Na(7)
Na(8)
Na(9)
Cl(10)
Na(11)

12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28

Na(12)
Na(13)
Na(14)
Cl(15)
Cl(16)
Cl(17)
Cl(18)
Cl(19)
Na(20)
Na(21)
Na(22)
Na(23)
Cl(24)
Cl(25)
Cl(26)
Cl(27)
Na(28)

29 Cl(29)
30 Cl(30)
31 Cl(31)
32 Na(32)

X(A)
2.3789
2.7119

Y(A)
2.4283
4.8212

2.825 -25.568
2.2145 6.1665
-1.6838 4.5061

Z(A)
7.0602
6.1641
12.298
5
-2.4212
-4.3004
10.588
8
-6.0594
-3.8354
-2.9508
8.2342
2.9641
32.705
5
2.533
6.0364
-3.7266
1.6326
-1.1754
-4.0199
-0.3972
-2.7095
-1.8478
-0.6747
-0.9434
4.0972
0.4997
4.9181
-1.3708
-1.4601

2.3284 -26.715
-2.4216 5.3799
0.048 5.5508
-2.0684 2.7321
1.6817 -25.884
0.3088
4.429
13.418
4.1217
1
2.8043 2.3435
0.7136 -24.96
-0.903 1.2105
2.1763 4.2803
-2.8564 2.0797
-4.15 2.3602
-6.6685 -2.8374
-2.8736 0.7868
-4.7127 1.4642
1.6854 4.4094
-6.2855 -0.4388
4.2057 1.5021
2.6727 2.7393
0.1211 -22.683
-0.1592 3.5396
-0.9364 1.5288
11.695
5.9751
7 -34.153
-2.5692 -1.7614 -2.8772
21.794 21.894
3
3 -13.151
-2.8481 2.3787 0.7614

33
34
35
36
37
38
39
40

Na(33)
Cl(34)
Na(35)
Na(36)
Na(37)
Cl(38)
Cl(39)
Cl(40)

41 Cl(41)
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58

Na(42)
Na(43)
Na(44)
Na(45)
Na(46)
Cl(47)
Cl(48)
Na(49)
Cl(50)
Cl(51)
Na(52)
Cl(53)
Cl(54)
Na(55)
Cl(56)
Cl(57)
Cl(58)

59
60
61
62
63

Na(59)
Na(60)
Cl(61)
Na(62)
Na(63)

-2.2296
-5.5439
5.7203
-4.2263
-4.5721
-3.992
-6.5214
-6.5864

-1.0627
-1.423
11.523
-1.6366
-2.4764
-0.2654
1.9416
2.7971
13.575
1
20.451
8
0.7754
4.1869
2.3522
2.0076
-0.0577
-3.1169
0.0673
-1.928
0.3935
0.4163
-1.604
-1.8674
-2.837
0.5761
3.4334
-0.6394

2.4629
19.998
7
3.5939
-7.6606
0.2997
-6.5147
-5.7629
-2.9691
0.8297
-0.2892
-1.2939
-5.7374
-2.8184
0.162
-1.2017
1.263
-1.1294
2.7536
12.380
2 -35.025
-1.6206 4.2779
0.3211 1.4955
1.6421 -1.6362
-0.3888 2.5067

-0.3575
-2.9735
-36.248
-4.1002
-1.7978
-0.5801
-0.8415
-4.1192
30.801
5
-13.199
0.1442
-1.8169
0.6632
-7.0213
-5.8528
-0.3948
1.5041
-0.756
0.6857
-3.491
2.0064
2.2222
3.387
-0.6333
7.0324
1.6501
4.272
8.8684
2.9868
0.2582
5.2801

INTERNAL COORDINATES
Bond
Atom

Bond
Length
(A)

Angle
Atom

Angle
(0)

2nd
Angle
Atom

2nd
Angle
(0)

2nd
Angle
Type

154.62
2
68.789
7
10.376
2
22.813
1

Dihedra
l
Dihedra
l
Dihedra
l
Dihedra
l
Dihedra
l
Dihedra
l
Dihedra
l
Dihedra
l
Dihedra
l
Dihedra
l
Dihedra
l
Dihedra
l
Dihedra
l
Dihedra
l
Dihedra
l
Dihedra
l

Nomor Atom
1 Na(1)
2 Na(62)
3 Cl(61)

Na(1)
Na(62)

7.9581
4.3586 Na(1)

4 Na(60)

Cl(61)

5 Na(59)

Na(60)

6.7901 Na(1)
41.974
8 Na(1)

6 Cl(58)

Na(59)

35.804 Na(1)

7 Cl(57)

Cl(58)

7.7868 Na(1)

8 Cl(56)

Cl(57)

8.5235 Na(1)

9 Na(55)

Cl(56)

5.8213 Na(1)

8.3418
27.415
3
69.189
1
61.975
4

Na(62)

-15.94
41.898
8

10 Cl(54)

Na(55)

2.0389 Na(1)

67.605 Na(62)

-4.7125

11 Cl(53)

Cl(54)

2.9998 Na(1)

Na(62)

-134.17

12 Na(52)

Cl(53)

6.544 Na(1)

Na(62)

-80.476

13 Cl(51)

Na(52)

6.0984 Na(1)

Na(62)

14 Cl(50)

Cl(51)

2.9115 Na(1)

1.9552
12.843
8

15 Na(49)

Cl(50)

3.2157 Na(1)

16 Cl(48)

Na(49)

5.3081 Na(1)

108.53
129.88
1
12.715
6
117.38
8
12.256
2
136.39
1

17 Cl(47)

Cl(48)

6.8523 Na(1)

18 Na(46)

Cl(47)

19 Na(45)

Na(46)

2.4892 Na(1)
10.276
5 Na(1)

29.074
44.503
3 Na(62)
46.743
9 Na(62)
Na(62)
Na(62)
Na(62)

Na(62)
Na(62)
Na(62)

-78.983
102.17
8

121.76 Na(62)
114.68
1 Na(62)

-87.736

9.298 Na(62)

-55.46

-135.5

Na(1)

124.19
7
32.176
2
112.48
4
31.170
3
15.844
3
39.379
9
54.124
6
135.24
5
117.15
1
119.20
2
16.086
8
17.729
4
59.615
5
81.385
8
19.505
1
120.61
8

20 Na(44)

Na(45)

21 Na(43)

Na(44)

22 Na(42)

Na(43)

23 Cl(41)

Na(42)

24 Cl(40)

Cl(41)

8.5371
11.922
6
28.884
4
47.862
2
37.649
8

25 Cl(39)

Cl(40)

3.3881 Na(1)

26 Cl(38)

Cl(39)

3.3671 Na(1)

27 Na(37)

Cl(38)

2.59 Na(1)

28 Na(36)

Na(37)

29 Na(35)

Na(36)

30 Cl(34)

Na(35)

2.475 Na(1)
36.132
7 Na(1)
37.438
7 Na(1)

31 Na(33)

Cl(34)

4.2376 Na(1)

32 Na(32)

Na(33)

33 Cl(31)

Na(32)

34 Cl(30)

Cl(31)

35 Cl(29)

Cl(30)

3.6712
34.375
3
35.478
5
35.103
8

36 Na(28)

Cl(29)

34.928 Na(1)

37 Cl(27)

Na(28)

38 Cl(26)

Cl(27)

39 Cl(25)

Cl(26)

2.1576 Na(1)
26.967
4 Na(1)
25.929
1 Na(1)

40 Cl(24)

Cl(25)

4.1016 Na(1)

41 Na(23)

Cl(24)

11.8 Na(1)

29.212 Na(62)
86.719
4 Na(62)

42 Na(22)

Na(23)

9.3334 Na(1)

41.301 Na(62)

Na(1)
Na(1)
Na(1)
Na(1)

Na(1)
Na(1)
Na(1)
Na(1)

Na(62)
Na(62)
Na(62)
Na(62)
Na(62)
Na(62)
Na(62)
Na(62)
Na(62)
Na(62)
Na(62)
Na(62)
Na(62)
Na(62)
Na(62)
Na(62)

7.9744 Na(62)
74.950
6 Na(62)
69.74 Na(62)
14.679
5 Na(62)

124.88 Dihedra
2 l
Dihedra
-26.023 l
173.43 Dihedra
1 l
179.08 Dihedra
1 l
Dihedra
-77.574 l
109.63 Dihedra
7 l
17.079 Dihedra
8 l
46.724 Dihedra
7 l
Dihedra
-60.993 l
Dihedra
-73.22 l
43.488 Dihedra
8 l
Dihedra
9.188 l
Dihedra
-137.25 l
Dihedra
-81.837 l
20.037 Dihedra
7 l
Dihedra
-77.32 l
42.851 Dihedra
7 l
Dihedra
-132.96 l
17.939 Dihedra
8 l
Dihedra
5.6022 l
Dihedra
-71.084 l
20.462 Dihedra
7 l
Dihedra
-63.503 l

43 Na(21)

Na(22)

7.1405 Na(1)

44 Na(20)

Na(21)

2.141 Na(1)

45 Cl(19)

Na(20)

5.7344 Na(1)

46 Cl(18)

Cl(19)

6.8178 Na(1)

47 Cl(17)

Cl(18)

3.1373 Na(1)

48 Cl(16)

Cl(17)

6.1689 Na(1)

49 Cl(15)

Cl(16)

6.9012 Na(1)

50 Na(14)

Cl(15)

51 Na(13)

Na(14)

52 Na(12)

Na(13)

53 Na(11)

Na(12)

54 Cl(10)

Na(11)

55 Na(9)

Cl(10)

27.979
27.606
7
32.167
8
31.303
3
30.798
4
30.952
4

56 Na(8)

Na(9)

3.6341 Na(1)

57 Na(7)

Na(8)

58 Na(6)

Na(7)

59 Cl(5)

Na(6)

3.3278 Na(1)
36.466
1 Na(1)
34.821
2 Na(1)

60 Cl(4)

Cl(5)

61 Cl(3)

Cl(4)

62 Cl(2)

Cl(3)

4.6352 Na(1)
34.987
2 Na(1)
31.002
1 Na(1)

63 Na(63)

Cl(2)

3.9689 Na(1)

Na(1)
Na(1)

97.708
3
78.892
4
92.934
5
74.688
2
8.1286
33.486
3
127.35
1
75.630
6

Na(62)
Na(62)
Na(62)
Na(62)
Na(62)
Na(62)
Na(62)
Na(62)

Na(1)

9.4702 Na(62)
20.562
5 Na(62)

Na(1)

7.2147 Na(62)

Na(1)

56.514
20.701
6
90.431
3
139.89
7
49.819
3
19.729
7
53.522
6
43.591
8

Na(1)

------------MM2 Minimization------------

Na(62)
Na(62)
Na(62)
Na(62)
Na(62)
Na(62)
Na(62)
Na(62)

1.0663 Na(62)
55.595
7 Na(62)

61.061 Dihedra
9 l
Dihedra
-24.335 l
90.540 Dihedra
5 l
Dihedra
-67.633 l
Dihedra
82.937 l
Dihedra
-88.137 l
27.070 Dihedra
9 l
23.752 Dihedra
1 l
Dihedra
9.6368 l
Dihedra
-177.71 l
Dihedra
-138.32 l
23.554 Dihedra
4 l
Dihedra
-18.796 l
Dihedra
-114.67 l
Dihedra
72.407 l
19.688 Dihedra
2 l
Dihedra
-14.483 l
Dihedra
-108.13 l
Dihedra
-6.4709 l
46.176 Dihedra
7 l
55.940 Dihedra
8 l

Warning: The number of ligands attached does not match the geometry of Cl(4)
Warning: The number of ligands attached does not match the geometry of Na(9)
Warning: The number of ligands attached does not match the geometry of Na(11)
Warning: The number of ligands attached does not match the geometry of Na(12)
Warning: The number of ligands attached does not match the geometry of Na(13)
Warning: The number of ligands attached does not match the geometry of Cl(16)
Warning: The number of ligands attached does not match the geometry of Cl(18)
Warning: The number of ligands attached does not match the geometry of Cl(19)
Warning: The number of ligands attached does not match the geometry of Na(20)
Warning: The number of ligands attached does not match the geometry of Na(22)
Warning: The number of ligands attached does not match the geometry of Cl(25)
Warning: The number of ligands attached does not match the geometry of Cl(27)
Warning: The number of ligands attached does not match the geometry of Na(28)
Warning: The number of ligands attached does not match the geometry of Cl(30)
Warning: The number of ligands attached does not match the geometry of Na(32)
Warning: The number of ligands attached does not match the geometry of Na(33)
Warning: The number of ligands attached does not match the geometry of Na(36)
Warning: The number of ligands attached does not match the geometry of Na(37)
Warning: The number of ligands attached does not match the geometry of Cl(40)
Warning: The number of ligands attached does not match the geometry of Cl(41)
Warning: The number of ligands attached does not match the geometry of Na(43)
Warning: The number of ligands attached does not match the geometry of Na(45)
Warning: The number of ligands attached does not match the geometry of Na(52)
Warning: The number of ligands attached does not match the geometry of Cl(61)
Warning: The number of ligands attached does not match the geometry of Na(62)

Warning: The number of ligands attached does not match the geometry of Na(63)
Warning: Some parameters are guessed (Quality = 1).
Iteration 2280: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch:

32.3533

Bend:

23.8057

Stretch-Bend:
Torsion:
Non-1,4 VDW:
1,4 VDW:
Charge/Charge:
Total Energy:

-3.5208
0.0000
2997.7683
-0.0505
-21674.4870
-18624.1311 kcal/mol

Calculation completed