WebMO Job Summary

146424: C6H6 benzene, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C6H6
Symmetry D6H
Basis 6-311+G(2d,p)
RB3LYP Energy -232.317422197 Hartree
Dipole Moment 0.0000 Debye
Server class (147409)
CPU time 8.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.7252343 0.19097325991
b 5.7252343 0.19097325991
c 2.8626172 0.09548663162

Partial Charges

Atom Symbol Charge
1 C -0.082974  
2 C -0.082974  
3 C -0.082974  
4 C -0.082974  
5 C -0.082974  
6 C -0.082974  
7 H 0.082974  
8 H 0.082974  
9 H 0.082974  
10 H 0.082974  
11 H 0.082974  
12 H 0.082974  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 2 - -10.17685
2 E1U 2 - -10.17661
3 E1U 2 - -10.17661
4 E2G 2 - -10.17601
5 E2G 2 - -10.17601
6 B1U 2 - -10.17574
7 A1G 2 - -0.86036
8 E1U 2 - -0.75154
9 E1U 2 - -0.75154
10 E2G 2 - -0.60815
11 E2G 2 - -0.60815
12 A1G 2 - -0.5299
13 B1U 2 - -0.46567
14 B2U 2 - -0.45379
15 E1U 2 - -0.42761
16 E1U 2 - -0.42761
17 A2U 2 - -0.37333
18 E2G 2 - -0.35057
19 E2G 2 - -0.35057
20 E1G 2 - -0.25978
21 E1G 2 - -0.25978
22 E2U 0 - -0.01692
23 E2U 0 - -0.01692
24 A1G 0 - 0.00458
25 E1U 0 - 0.02338
26 E1U 0 - 0.02338
27 E2G 0 - 0.04533
28 E2G 0 - 0.04533
29 A2U 0 - 0.06224
30 A1G 0 - 0.07218
31 B1U 0 - 0.07794
32 E1G 0 - 0.08918
33 E1G 0 - 0.08918
34 B2U 0 - 0.09841
35 B2G 0 - 0.12517
36 E2U 0 - 0.13973
37 E2U 0 - 0.13973
38 E2G 0 - 0.14163
39 E2G 0 - 0.14163
40 E1U 0 - 0.14558
41 E1U 0 - 0.14558
42 A1G 0 - 0.16976
43 E1U 0 - 0.19547
44 E1U 0 - 0.19547
45 B2G 0 - 0.20055
46 E2G 0 - 0.20624
47 E2G 0 - 0.20624
48 E1U 0 - 0.20714
49 E1U 0 - 0.20714
50 B1U 0 - 0.22491
51 E2G 0 - 0.23296
52 E2G 0 - 0.23296
53 A2G 0 - 0.26535
54 B1U 0 - 0.27888
55 E2G 0 - 0.32018
56 E2G 0 - 0.32018
57 E1U 0 - 0.32289
58 E1U 0 - 0.32289
59 A1G 0 - 0.39776
60 B2U 0 - 0.44687
61 A2U 0 - 0.45458
62 B1U 0 - 0.49184
63 E1U 0 - 0.51288
64 E1U 0 - 0.51288
65 E2G 0 - 0.5232
66 E2G 0 - 0.5232
67 A2U 0 - 0.53043
68 E1G 0 - 0.53522
69 E1G 0 - 0.53522
70 A1G 0 - 0.53714
71 A2G 0 - 0.54599
72 E2U 0 - 0.60791
73 E2U 0 - 0.60791
74 E2G 0 - 0.64138
75 E2G 0 - 0.64138
76 B1G 0 - 0.64425
77 E1U 0 - 0.64923
78 E1U 0 - 0.64923
79 A1G 0 - 0.6605
80 B2G 0 - 0.66673
81 B1U 0 - 0.7113
82 E1G 0 - 0.76534
83 E1G 0 - 0.76534
84 E1U 0 - 0.77385
85 E1U 0 - 0.77385
86 A2G 0 - 0.80302
87 E1U 0 - 0.81494
88 E1U 0 - 0.81494
89 E2G 0 - 0.81815
90 E2G 0 - 0.81815
91 A1G 0 - 0.8332
92 E2U 0 - 0.84122
93 E2U 0 - 0.84122
94 B1U 0 - 0.85372
95 E2G 0 - 1.00072
96 E2G 0 - 1.00072
97 B2U 0 - 1.10107
98 E2U 0 - 1.12355
99 E2U 0 - 1.12355
100 A1G 0 - 1.1849
101 B1U 0 - 1.21576
102 E1G 0 - 1.22928
103 E1G 0 - 1.22928
104 B2G 0 - 1.28514
105 E2G 0 - 1.30754
106 E2G 0 - 1.30754
107 E1U 0 - 1.3288
108 E1U 0 - 1.3288
109 E1U 0 - 1.3412
110 E1U 0 - 1.3412
111 B1U 0 - 1.47168
112 E2G 0 - 1.50344
113 E2G 0 - 1.50344
114 E1U 0 - 1.52939
115 E1U 0 - 1.52939
116 A2G 0 - 1.56064
117 E2G 0 - 1.56642
118 E2G 0 - 1.56642
119 A1U 0 - 1.58941
120 A2U 0 - 1.62054
121 E1G 0 - 1.77965
122 E1G 0 - 1.77965
123 B1U 0 - 1.88341
124 B2U 0 - 1.92913
125 E2U 0 - 1.99292
126 E2U 0 - 1.99292
127 A1G 0 - 2.15511
128 B2G 0 - 2.21708
129 E2G 0 - 2.32108
130 E2G 0 - 2.32108
131 E1U 0 - 2.33691
132 E1U 0 - 2.33691
133 A1G 0 - 2.56635
134 A2U 0 - 2.62596
135 E1U 0 - 2.65865
136 E1U 0 - 2.65865
137 A2G 0 - 2.67549
138 E1U 0 - 2.7407
139 E1U 0 - 2.7407
140 E2G 0 - 2.75344
141 E2G 0 - 2.75344
142 B1U 0 - 2.78156
143 E2U 0 - 2.83866
144 E2U 0 - 2.83866
145 E1G 0 - 2.84209
146 E1G 0 - 2.84209
147 B2U 0 - 2.99103
148 E2G 0 - 2.99315
149 E2G 0 - 2.99315
150 B1G 0 - 3.04747
151 A1G 0 - 3.09687
152 A2U 0 - 3.11106
153 B2G 0 - 3.11611
154 B2U 0 - 3.14823
155 E1U 0 - 3.22844
156 E1U 0 - 3.22844
157 B1U 0 - 3.27347
158 E2U 0 - 3.29443
159 E2U 0 - 3.29443
160 E1G 0 - 3.29849
161 E1G 0 - 3.29849
162 E2G 0 - 3.37038
163 E2G 0 - 3.37038
164 A1G 0 - 3.40427
165 E2G 0 - 3.43366
166 E2G 0 - 3.43366
167 E1U 0 - 3.55814
168 E1U 0 - 3.55814
169 E2U 0 - 3.57082
170 E2U 0 - 3.57082
171 E1G 0 - 3.60158
172 E1G 0 - 3.60158
173 B2G 0 - 3.65202
174 E1U 0 - 3.72852
175 E1U 0 - 3.72852
176 A1U 0 - 3.74587
177 E2G 0 - 3.78062
178 E2G 0 - 3.78062
179 A1G 0 - 3.82982
180 A2G 0 - 3.87565
181 B1U 0 - 3.87915
182 B1U 0 - 3.9307
183 E2G 0 - 3.93438
184 E2G 0 - 3.93438
185 E1U 0 - 4.00034
186 E1U 0 - 4.00034
187 E2G 0 - 4.52744
188 E2G 0 - 4.52744
189 B1U 0 - 4.63203
190 E1U 0 - 4.82995
191 E1U 0 - 4.82995
192 A2G 0 - 5.29049
193 A1G 0 - 23.60937
194 E2G 0 - 23.98939
195 E2G 0 - 23.98939
196 E1U 0 - 24.06166
197 E1U 0 - 24.06166
198 B1U 0 - 24.1243
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.20438  
2 C -0.20438  
3 C -0.20438  
4 C -0.20438  
5 C -0.20438  
6 C -0.20438  
7 H 0.20438  
8 H 0.20438  
9 H 0.20438  
10 H 0.20438  
11 H 0.20438  
12 H 0.20438  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999147267 - -10.029481289
2 C1 Val(2S) 0.951305587 - -0.166232673
3 C1 Ryd(3S) 0.001312844 - 1.043765911
4 C1 Ryd(4S) 0.000088371 - 1.192775443
5 C1 Ryd(5S) 0.000005809 - 21.252646284
6 C1 Val(2p) 1.064993753 - -0.050805833
7 C1 Ryd(4p) 0.004497126 - 0.787899752
8 C1 Ryd(3p) 0.000436764 - 0.498212131
9 C1 Ryd(5p) 0.000210935 - 3.374423059
10 C1 Val(2p) 1.170980722 - -0.055242512
11 C1 Ryd(4p) 0.007034735 - 1.087848902
12 C1 Ryd(3p) 0.000257381 - 0.345623779
13 C1 Ryd(5p) 0.000063944 - 3.433724653
14 C1 Val(2p) 0.997529644 - -0.109272536
15 C1 Ryd(4p) 0.001227839 - 0.508551495
16 C1 Ryd(3p) 0.000347955 - 0.316779780
17 C1 Ryd(5p) 0.000016497 - 2.748245183
18 C1 Ryd(3d) 0.000776301 - 2.078111296
19 C1 Ryd(4d) 0.000398716 - 3.458304416
20 C1 Ryd(3d) 0.000169224 - 1.498264123
21 C1 Ryd(4d) 0.000139708 - 2.988889965
22 C1 Ryd(3d) 0.000320358 - 1.391874106
23 C1 Ryd(4d) 0.000047930 - 2.885165703
24 C1 Ryd(3d) 0.000755136 - 2.288116500
25 C1 Ryd(4d) 0.000874431 - 3.549520048
26 C1 Ryd(3d) 0.001348661 - 1.872824941
27 C1 Ryd(4d) 0.000094339 - 3.225380418
28 C2 Cor(1S) 1.999147267 - -10.029481289
29 C2 Val(2S) 0.951305587 - -0.166232673
30 C2 Ryd(3S) 0.001312844 - 1.043765912
31 C2 Ryd(4S) 0.000088371 - 1.192775497
32 C2 Ryd(5S) 0.000005809 - 21.252646229
33 C2 Val(2p) 1.144483980 - -0.054133342
34 C2 Ryd(4p) 0.006400333 - 1.012861614
35 C2 Ryd(3p) 0.000302227 - 0.383770867
36 C2 Ryd(5p) 0.000100692 - 3.418899254
37 C2 Val(2p) 1.091490495 - -0.051915003
38 C2 Ryd(4p) 0.005131528 - 0.862887040
39 C2 Ryd(3p) 0.000391918 - 0.460065043
40 C2 Ryd(5p) 0.000174187 - 3.389248457
41 C2 Val(2p) 0.997529644 - -0.109272536
42 C2 Ryd(4p) 0.001227839 - 0.508551495
43 C2 Ryd(3p) 0.000347955 - 0.316779780
44 C2 Ryd(5p) 0.000016497 - 2.748245183
45 C2 Ryd(3d) 0.000760427 - 2.235615199
46 C2 Ryd(4d) 0.000755502 - 3.526716140
47 C2 Ryd(3d) 0.000282574 - 1.418471610
48 C2 Ryd(4d) 0.000070875 - 2.911096768
49 C2 Ryd(3d) 0.000207007 - 1.471666619
50 C2 Ryd(4d) 0.000116764 - 2.962958899
51 C2 Ryd(3d) 0.000771010 - 2.130612597
52 C2 Ryd(4d) 0.000517645 - 3.481108324
53 C2 Ryd(3d) 0.001348661 - 1.872824941
54 C2 Ryd(4d) 0.000094339 - 3.225380418
55 C3 Cor(1S) 1.999147267 - -10.029481289
56 C3 Val(2S) 0.951305587 - -0.166232673
57 C3 Ryd(3S) 0.001312844 - 1.043765916
58 C3 Ryd(4S) 0.000088371 - 1.192775629
59 C3 Ryd(5S) 0.000005809 - 21.252646093
60 C3 Val(2p) 1.144483980 - -0.054133342
61 C3 Ryd(4p) 0.006400333 - 1.012861614
62 C3 Ryd(3p) 0.000302227 - 0.383770867
63 C3 Ryd(5p) 0.000100692 - 3.418899255
64 C3 Val(2p) 1.091490495 - -0.051915003
65 C3 Ryd(4p) 0.005131528 - 0.862887040
66 C3 Ryd(3p) 0.000391918 - 0.460065043
67 C3 Ryd(5p) 0.000174187 - 3.389248457
68 C3 Val(2p) 0.997529644 - -0.109272536
69 C3 Ryd(4p) 0.001227839 - 0.508551495
70 C3 Ryd(3p) 0.000347955 - 0.316779780
71 C3 Ryd(5p) 0.000016497 - 2.748245183
72 C3 Ryd(3d) 0.000760427 - 2.235615199
73 C3 Ryd(4d) 0.000755502 - 3.526716140
74 C3 Ryd(3d) 0.000282574 - 1.418471610
75 C3 Ryd(4d) 0.000070875 - 2.911096768
76 C3 Ryd(3d) 0.000207007 - 1.471666619
77 C3 Ryd(4d) 0.000116764 - 2.962958899
78 C3 Ryd(3d) 0.000771010 - 2.130612597
79 C3 Ryd(4d) 0.000517645 - 3.481108324
80 C3 Ryd(3d) 0.001348661 - 1.872824941
81 C3 Ryd(4d) 0.000094339 - 3.225380418
82 C4 Cor(1S) 1.999147267 - -10.029481289
83 C4 Val(2S) 0.951305587 - -0.166232673
84 C4 Ryd(3S) 0.001312844 - 1.043765920
85 C4 Ryd(4S) 0.000088371 - 1.192775817
86 C4 Ryd(5S) 0.000005809 - 21.252645902
87 C4 Val(2p) 1.064993753 - -0.050805833
88 C4 Ryd(4p) 0.004497126 - 0.787899752
89 C4 Ryd(3p) 0.000436764 - 0.498212130
90 C4 Ryd(5p) 0.000210935 - 3.374423059
91 C4 Val(2p) 1.170980722 - -0.055242512
92 C4 Ryd(4p) 0.007034735 - 1.087848902
93 C4 Ryd(3p) 0.000257381 - 0.345623778
94 C4 Ryd(5p) 0.000063944 - 3.433724653
95 C4 Val(2p) 0.997529644 - -0.109272536
96 C4 Ryd(4p) 0.001227839 - 0.508551495
97 C4 Ryd(3p) 0.000347955 - 0.316779780
98 C4 Ryd(5p) 0.000016497 - 2.748245182
99 C4 Ryd(3d) 0.000776301 - 2.078111296
100 C4 Ryd(4d) 0.000398716 - 3.458304416
101 C4 Ryd(3d) 0.000169224 - 1.498264123
102 C4 Ryd(4d) 0.000139708 - 2.988889964
103 C4 Ryd(3d) 0.000320358 - 1.391874106
104 C4 Ryd(4d) 0.000047930 - 2.885165703
105 C4 Ryd(3d) 0.000755136 - 2.288116500
106 C4 Ryd(4d) 0.000874431 - 3.549520048
107 C4 Ryd(3d) 0.001348661 - 1.872824942
108 C4 Ryd(4d) 0.000094339 - 3.225380418
109 C5 Cor(1S) 1.999147267 - -10.029481289
110 C5 Val(2S) 0.951305587 - -0.166232673
111 C5 Ryd(3S) 0.001312844 - 1.043765917
112 C5 Ryd(4S) 0.000088371 - 1.192775744
113 C5 Ryd(5S) 0.000005809 - 21.252645978
114 C5 Val(2p) 1.144483980 - -0.054133342
115 C5 Ryd(4p) 0.006400333 - 1.012861614
116 C5 Ryd(3p) 0.000302227 - 0.383770866
117 C5 Ryd(5p) 0.000100692 - 3.418899255
118 C5 Val(2p) 1.091490495 - -0.051915003
119 C5 Ryd(4p) 0.005131528 - 0.862887040
120 C5 Ryd(3p) 0.000391918 - 0.460065042
121 C5 Ryd(5p) 0.000174187 - 3.389248458
122 C5 Val(2p) 0.997529644 - -0.109272536
123 C5 Ryd(4p) 0.001227839 - 0.508551495
124 C5 Ryd(3p) 0.000347955 - 0.316779780
125 C5 Ryd(5p) 0.000016497 - 2.748245182
126 C5 Ryd(3d) 0.000760427 - 2.235615199
127 C5 Ryd(4d) 0.000755502 - 3.526716140
128 C5 Ryd(3d) 0.000282574 - 1.418471610
129 C5 Ryd(4d) 0.000070875 - 2.911096768
130 C5 Ryd(3d) 0.000207007 - 1.471666619
131 C5 Ryd(4d) 0.000116764 - 2.962958899
132 C5 Ryd(3d) 0.000771010 - 2.130612597
133 C5 Ryd(4d) 0.000517645 - 3.481108324
134 C5 Ryd(3d) 0.001348661 - 1.872824941
135 C5 Ryd(4d) 0.000094339 - 3.225380418
136 C6 Cor(1S) 1.999147267 - -10.029481289
137 C6 Val(2S) 0.951305587 - -0.166232673
138 C6 Ryd(3S) 0.001312844 - 1.043765919
139 C6 Ryd(4S) 0.000088371 - 1.192775795
140 C6 Ryd(5S) 0.000005809 - 21.252645925
141 C6 Val(2p) 1.144483980 - -0.054133342
142 C6 Ryd(4p) 0.006400333 - 1.012861614
143 C6 Ryd(3p) 0.000302227 - 0.383770867
144 C6 Ryd(5p) 0.000100692 - 3.418899254
145 C6 Val(2p) 1.091490495 - -0.051915003
146 C6 Ryd(4p) 0.005131528 - 0.862887040
147 C6 Ryd(3p) 0.000391918 - 0.460065043
148 C6 Ryd(5p) 0.000174187 - 3.389248457
149 C6 Val(2p) 0.997529644 - -0.109272536
150 C6 Ryd(4p) 0.001227839 - 0.508551495
151 C6 Ryd(3p) 0.000347955 - 0.316779780
152 C6 Ryd(5p) 0.000016497 - 2.748245183
153 C6 Ryd(3d) 0.000760427 - 2.235615199
154 C6 Ryd(4d) 0.000755502 - 3.526716140
155 C6 Ryd(3d) 0.000282574 - 1.418471610
156 C6 Ryd(4d) 0.000070875 - 2.911096768
157 C6 Ryd(3d) 0.000207007 - 1.471666619
158 C6 Ryd(4d) 0.000116764 - 2.962958899
159 C6 Ryd(3d) 0.000771010 - 2.130612597
160 C6 Ryd(4d) 0.000517645 - 3.481108324
161 C6 Ryd(3d) 0.001348661 - 1.872824941
162 C6 Ryd(4d) 0.000094339 - 3.225380418
163 H7 Val(1S) 0.794286035 - 0.047543905
164 H7 Ryd(2S) 0.000513422 - 1.013700594
165 H7 Ryd(3S) 0.000143394 - 2.031534847
166 H7 Ryd(2p) 0.000327447 - 2.797474987
167 H7 Ryd(2p) 0.000146879 - 2.628678852
168 H7 Ryd(2p) 0.000200844 - 1.916176519
169 H8 Val(1S) 0.794286035 - 0.047543905
170 H8 Ryd(2S) 0.000513422 - 1.013700594
171 H8 Ryd(3S) 0.000143394 - 2.031534846
172 H8 Ryd(2p) 0.000327447 - 2.797474987
173 H8 Ryd(2p) 0.000146879 - 2.628678852
174 H8 Ryd(2p) 0.000200844 - 1.916176519
175 H9 Val(1S) 0.794286035 - 0.047543905
176 H9 Ryd(2S) 0.000513422 - 1.013700594
177 H9 Ryd(3S) 0.000143394 - 2.031534847
178 H9 Ryd(2p) 0.000056596 - 2.544280784
179 H9 Ryd(2p) 0.000417730 - 2.881873055
180 H9 Ryd(2p) 0.000200844 - 1.916176519
181 H10 Val(1S) 0.794286035 - 0.047543905
182 H10 Ryd(2S) 0.000513422 - 1.013700594
183 H10 Ryd(3S) 0.000143394 - 2.031534846
184 H10 Ryd(2p) 0.000327447 - 2.797474987
185 H10 Ryd(2p) 0.000146879 - 2.628678852
186 H10 Ryd(2p) 0.000200844 - 1.916176519
187 H11 Val(1S) 0.794286035 - 0.047543905
188 H11 Ryd(2S) 0.000513422 - 1.013700594
189 H11 Ryd(3S) 0.000143394 - 2.031534846
190 H11 Ryd(2p) 0.000327447 - 2.797474987
191 H11 Ryd(2p) 0.000146879 - 2.628678852
192 H11 Ryd(2p) 0.000200844 - 1.916176519
193 H12 Val(1S) 0.794286035 - 0.047543905
194 H12 Ryd(2S) 0.000513422 - 1.013700593
195 H12 Ryd(3S) 0.000143394 - 2.031534847
196 H12 Ryd(2p) 0.000056596 - 2.544280784
197 H12 Ryd(2p) 0.000417730 - 2.881873055
198 H12 Ryd(2p) 0.000200844 - 1.916176519

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(35.77%)p1.79(64.12%)d0.00(0.11%) 0.997813317 - -0.062129528
2 BD(1)C2(C1) 2s(35.77%)p1.79(64.12%)d0.00(0.11%) 0.997813317 - -0.062129528
3 BD(1)C1(C6) 1s(35.77%)p1.79(64.12%)d0.00(0.11%) 0.997813317 - -0.062129528
4 BD(1)C6(C1) 6s(35.77%)p1.79(64.12%)d0.00(0.11%) 0.997813317 - -0.062129528
5 BD(2)C1(C6) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.998444242 - -0.110198529
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.998444242 - -0.110198529
7 BD(1)C1(H12) 1s(28.34%)p2.53(71.61%)d0.00(0.05%) 1.199030180 - -0.129435695
8 BD(1)H12(C1) 12s(99.96%)p0.00(0.04%) 0.794651590 - 0.049541178
9 BD(1)C2(C3) 2s(35.77%)p1.79(64.12%)d0.00(0.11%) 0.997813317 - -0.062129528
10 BD(1)C3(C2) 3s(35.77%)p1.79(64.12%)d0.00(0.11%) 0.997813317 - -0.062129528
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.998444242 - -0.110198529
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.998444242 - -0.110198529
13 BD(1)C2(H11) 2s(28.34%)p2.53(71.61%)d0.00(0.05%) 1.199030180 - -0.129435695
14 BD(1)H11(C2) 11s(99.96%)p0.00(0.04%) 0.794651590 - 0.049541178
15 BD(1)C3(C4) 3s(35.77%)p1.79(64.12%)d0.00(0.11%) 0.997813317 - -0.062129528
16 BD(1)C4(C3) 4s(35.77%)p1.79(64.12%)d0.00(0.11%) 0.997813317 - -0.062129528
17 BD(1)C3(H10) 3s(28.34%)p2.53(71.61%)d0.00(0.05%) 1.199030180 - -0.129435695
18 BD(1)H10(C3) 10s(99.96%)p0.00(0.04%) 0.794651590 - 0.049541178
19 BD(1)C4(C5) 4s(35.77%)p1.79(64.12%)d0.00(0.11%) 0.997813317 - -0.062129528
20 BD(1)C5(C4) 5s(35.77%)p1.79(64.12%)d0.00(0.11%) 0.997813317 - -0.062129528
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.998444242 - -0.110198529
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.998444242 - -0.110198529
23 BD(1)C4(H9) 4s(28.34%)p2.53(71.61%)d0.00(0.05%) 1.199030180 - -0.129435695
24 BD(1)H9(C4) 9s(99.96%)p0.00(0.04%) 0.794651590 - 0.049541178
25 BD(1)C5(C6) 5s(35.77%)p1.79(64.12%)d0.00(0.11%) 0.997813317 - -0.062129528
26 BD(1)C6(C5) 6s(35.77%)p1.79(64.12%)d0.00(0.11%) 0.997813317 - -0.062129528
27 BD(1)C5(H8) 5s(28.34%)p2.53(71.61%)d0.00(0.05%) 1.199030180 - -0.129435695
28 BD(1)H8(C5) 8s(99.96%)p0.00(0.04%) 0.794651590 - 0.049541178
29 BD(1)C6(H7) 6s(28.34%)p2.53(71.61%)d0.00(0.05%) 1.199030180 - -0.129435695
30 BD(1)H7(C6) 7s(99.96%)p0.00(0.04%) 0.794651590 - 0.049541178
31 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999149938 - -10.029751768
32 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999149938 - -10.029751768
33 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999149938 - -10.029751768
34 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999149938 - -10.029751768
35 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999149938 - -10.029751768
36 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999149938 - -10.029751768
37 RY*(1)C1 s(1.00%)p89.87(89.74%)d9.27(9.26%) 0.006682237 - 1.263499765
38 RY*(2)C1 s(0.00%)p1.00(99.52%)d0.00(0.48%) 0.002179102 - 1.384545413
39 RY*(3)C1 s(0.00%)p1.00(80.49%)d0.24(19.51%) 0.000992099 - 0.414331806
40 RY*(4)C1 s(51.65%)p0.08(4.33%)d0.85(44.02%) 0.000831073 - 1.610658002
41 RY*(5)C1 s(0.00%)p1.00(49.26%)d1.03(50.74%) 0.000658439 - 1.457445647
42 RY*(6)C1 s(0.00%)p1.00(0.23%)d99.99(99.77%) 0.000362814 - 3.059932311
43 RY*(7)C1 s(53.92%)p0.26(13.77%)d0.60(32.31%) 0.000166226 - 2.265625242
44 RY*(8)C1 s(28.56%)p0.12(3.38%)d2.38(68.06%) 0.000113071 - 1.569326937
45 RY*(9)C1 s(0.00%)p1.00(76.07%)d0.31(23.93%) 0.000052862 - 2.733771056
46 RY*(10)C1 s(25.20%)p1.92(48.41%)d1.05(26.39%) 0.000051392 - 1.919958261
47 RY*(11)C1 s(0.00%)p1.00(31.30%)d2.19(68.70%) 0.000012159 - 2.815275648
48 RY*(12)C1 s(0.00%)p1.00(99.78%)d0.00(0.22%) -0.000000000 - 2.786876433
49 RY*(13)C1 s(0.00%)p1.00(43.92%)d1.28(56.08%) 0.000007648 - 1.789627327
50 RY*(14)C1 s(95.11%)p0.02(1.78%)d0.03(3.12%) 0.000000428 - 20.205149296
51 RY*(15)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.440776517
52 RY*(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.419816998
53 RY*(17)C1 s(0.00%)p1.00(17.19%)d4.82(82.81%) 0.000000000 - 1.258509117
54 RY*(18)C1 s(0.00%)p1.00(2.34%)d41.75(97.66%) 0.000000000 - 2.958453166
55 RY*(19)C1 s(20.31%)p1.93(39.27%)d1.99(40.42%) 0.000003895 - 1.172030504
56 RY*(20)C1 s(11.00%)p7.84(86.26%)d0.25(2.74%) 0.000008042 - 3.114580427
57 RY*(21)C1 s(12.44%)p0.77(9.61%)d6.27(77.95%) 0.000007208 - 2.824673214
58 RY*(22)C1 s(0.94%)p3.73(3.52%)d99.99(95.54%) 0.000002287 - 3.344695006
59 RY*(1)C2 s(1.00%)p89.87(89.74%)d9.27(9.26%) 0.006682237 - 1.263499765
60 RY*(2)C2 s(0.00%)p1.00(99.52%)d0.00(0.48%) 0.002179102 - 1.384545413
61 RY*(3)C2 s(0.00%)p1.00(80.49%)d0.24(19.51%) 0.000992099 - 0.414331806
62 RY*(4)C2 s(51.65%)p0.08(4.33%)d0.85(44.02%) 0.000831073 - 1.610658000
63 RY*(5)C2 s(0.00%)p1.00(49.26%)d1.03(50.74%) 0.000658439 - 1.457445646
64 RY*(6)C2 s(0.00%)p1.00(0.23%)d99.99(99.77%) 0.000362814 - 3.059932311
65 RY*(7)C2 s(53.92%)p0.26(13.77%)d0.60(32.31%) 0.000166226 - 2.265625320
66 RY*(8)C2 s(28.56%)p0.12(3.38%)d2.38(68.06%) 0.000113071 - 1.569326952
67 RY*(9)C2 s(0.72%)p99.99(75.29%)d33.46(24.00%) 0.000052820 - 2.710611503
68 RY*(10)C2 s(24.48%)p2.01(49.20%)d1.07(26.32%) 0.000051434 - 1.943117788
69 RY*(11)C2 s(13.18%)p4.46(58.80%)d2.13(28.02%) 0.000013058 - 2.654923853
70 RY*(12)C2 s(1.22%)p23.42(28.59%)d57.51(70.19%) 0.000013855 - 2.207664312
71 RY*(13)C2 s(95.22%)p0.04(3.40%)d0.01(1.39%) 0.000000867 - 20.283292743
72 RY*(14)C2 s(23.25%)p0.30(7.01%)d3.00(69.74%) 0.000007836 - 2.891963247
73 RY*(15)C2 s(0.00%)p1.00(12.96%)d6.72(87.04%) 0.000000000 - 1.185533549
74 RY*(16)C2 s(0.00%)p1.00(3.25%)d29.77(96.75%) -0.000000000 - 3.067778832
75 RY*(17)C2 s(3.05%)p15.16(46.17%)d16.67(50.78%) 0.000004468 - 2.260822348
76 RY*(18)C2 s(0.00%)p1.00(3.33%)d28.99(96.67%) 0.000000000 - 1.383840333
77 RY*(19)C2 s(3.24%)p19.35(62.74%)d10.49(34.01%) 0.000000827 - 1.494607890
78 RY*(20)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.440776518
79 RY*(21)C2 s(0.00%)p1.00(99.76%)d0.00(0.24%) 0.000000000 - 2.786502998
80 RY*(22)C2 s(0.64%)p14.05(8.95%)d99.99(90.41%) 0.000000754 - 3.472756964
81 RY*(1)C3 s(1.00%)p89.87(89.74%)d9.27(9.26%) 0.006682237 - 1.263499765
82 RY*(2)C3 s(0.00%)p1.00(99.52%)d0.00(0.48%) 0.002179102 - 1.384545413
83 RY*(3)C3 s(0.00%)p1.00(80.49%)d0.24(19.51%) 0.000992099 - 0.414331806
84 RY*(4)C3 s(51.65%)p0.08(4.33%)d0.85(44.02%) 0.000831073 - 1.610658008
85 RY*(5)C3 s(0.00%)p1.00(49.26%)d1.03(50.74%) 0.000658439 - 1.457445649
86 RY*(6)C3 s(0.00%)p1.00(0.23%)d99.99(99.77%) 0.000362814 - 3.059932311
87 RY*(7)C3 s(53.92%)p0.26(13.77%)d0.60(32.31%) 0.000166226 - 2.265625420
88 RY*(8)C3 s(28.56%)p0.12(3.38%)d2.38(68.06%) 0.000113071 - 1.569326993
89 RY*(9)C3 s(0.72%)p99.99(75.29%)d33.46(24.00%) 0.000052820 - 2.710611529
90 RY*(10)C3 s(24.48%)p2.01(49.20%)d1.07(26.32%) 0.000051434 - 1.943117699
91 RY*(11)C3 s(13.18%)p4.46(58.80%)d2.13(28.02%) 0.000013058 - 2.654923720
92 RY*(12)C3 s(1.22%)p23.42(28.59%)d57.51(70.19%) 0.000013855 - 2.207664230
93 RY*(13)C3 s(95.22%)p0.04(3.40%)d0.01(1.39%) 0.000000867 - 20.283292807
94 RY*(14)C3 s(23.25%)p0.30(7.01%)d3.00(69.74%) 0.000007836 - 2.891963241
95 RY*(15)C3 s(0.00%)p1.00(12.96%)d6.72(87.04%) 0.000000000 - 1.185533549
96 RY*(16)C3 s(0.00%)p1.00(3.25%)d29.77(96.75%) -0.000000000 - 3.067778832
97 RY*(17)C3 s(3.05%)p15.16(46.17%)d16.67(50.78%) 0.000004468 - 2.260822448
98 RY*(18)C3 s(0.00%)p1.00(3.33%)d28.99(96.67%) 0.000000000 - 1.383840333
99 RY*(19)C3 s(3.24%)p19.35(62.74%)d10.49(34.01%) 0.000000827 - 1.494607856
100 RY*(20)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.440776518
101 RY*(21)C3 s(0.00%)p1.00(99.76%)d0.00(0.24%) 0.000000000 - 2.786502998
102 RY*(22)C3 s(0.64%)p14.05(8.95%)d99.99(90.41%) 0.000000754 - 3.472756966
103 RY*(1)C4 s(1.00%)p89.87(89.74%)d9.27(9.26%) 0.006682237 - 1.263499765
104 RY*(2)C4 s(0.00%)p1.00(99.52%)d0.00(0.48%) 0.002179102 - 1.384545413
105 RY*(3)C4 s(0.00%)p1.00(80.49%)d0.24(19.51%) 0.000992099 - 0.414331806
106 RY*(4)C4 s(51.65%)p0.08(4.33%)d0.85(44.02%) 0.000831073 - 1.610658015
107 RY*(5)C4 s(0.00%)p1.00(49.26%)d1.03(50.74%) 0.000658439 - 1.457445650
108 RY*(6)C4 s(0.00%)p1.00(0.23%)d99.99(99.77%) 0.000362814 - 3.059932311
109 RY*(7)C4 s(53.92%)p0.26(13.77%)d0.60(32.31%) 0.000166226 - 2.265625559
110 RY*(8)C4 s(28.56%)p0.12(3.38%)d2.38(68.06%) 0.000113071 - 1.569327055
111 RY*(9)C4 s(0.00%)p1.00(76.07%)d0.31(23.93%) 0.000052862 - 2.733771101
112 RY*(10)C4 s(25.20%)p1.92(48.41%)d1.05(26.39%) 0.000051392 - 1.919958063
113 RY*(11)C4 s(0.00%)p1.00(31.30%)d2.19(68.70%) 0.000012159 - 2.815275612
114 RY*(12)C4 s(0.00%)p1.00(99.78%)d0.00(0.22%) -0.000000000 - 2.786876434
115 RY*(13)C4 s(0.00%)p1.00(43.92%)d1.28(56.08%) 0.000007648 - 1.789627316
116 RY*(14)C4 s(95.11%)p0.02(1.78%)d0.03(3.12%) 0.000000428 - 20.205149526
117 RY*(15)C4 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.440776516
118 RY*(16)C4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.419816998
119 RY*(17)C4 s(0.00%)p1.00(17.19%)d4.82(82.81%) -0.000000000 - 1.258509117
120 RY*(18)C4 s(0.00%)p1.00(2.34%)d41.75(97.66%) 0.000000000 - 2.958453166
121 RY*(19)C4 s(20.31%)p1.93(39.27%)d1.99(40.42%) 0.000003895 - 1.172030459
122 RY*(20)C4 s(11.00%)p7.84(86.26%)d0.25(2.74%) 0.000008042 - 3.114580395
123 RY*(21)C4 s(12.44%)p0.77(9.61%)d6.27(77.95%) 0.000007208 - 2.824672843
124 RY*(22)C4 s(0.94%)p3.73(3.52%)d99.99(95.54%) 0.000002287 - 3.344694975
125 RY*(1)C5 s(1.00%)p89.87(89.74%)d9.27(9.26%) 0.006682237 - 1.263499765
126 RY*(2)C5 s(0.00%)p1.00(99.52%)d0.00(0.48%) 0.002179102 - 1.384545413
127 RY*(3)C5 s(0.00%)p1.00(80.49%)d0.24(19.51%) 0.000992099 - 0.414331806
128 RY*(4)C5 s(51.65%)p0.08(4.33%)d0.85(44.02%) 0.000831073 - 1.610658011
129 RY*(5)C5 s(0.00%)p1.00(49.26%)d1.03(50.74%) 0.000658439 - 1.457445647
130 RY*(6)C5 s(0.00%)p1.00(0.23%)d99.99(99.77%) 0.000362814 - 3.059932311
131 RY*(7)C5 s(53.92%)p0.26(13.77%)d0.60(32.31%) 0.000166226 - 2.265625517
132 RY*(8)C5 s(28.56%)p0.12(3.38%)d2.38(68.06%) 0.000113071 - 1.569327035
133 RY*(9)C5 s(0.72%)p99.99(75.29%)d33.45(24.00%) 0.000052820 - 2.710606667
134 RY*(10)C5 s(24.48%)p2.01(49.20%)d1.07(26.32%) 0.000051434 - 1.943122499
135 RY*(11)C5 s(13.18%)p4.46(58.80%)d2.13(28.02%) 0.000013060 - 2.654640500
136 RY*(12)C5 s(1.22%)p23.42(28.59%)d57.51(70.19%) 0.000013855 - 2.207642271
137 RY*(13)C5 s(95.22%)p0.04(3.40%)d0.01(1.39%) 0.000000867 - 20.283140705
138 RY*(14)C5 s(23.25%)p0.30(7.01%)d3.00(69.74%) 0.000007836 - 2.891974386
139 RY*(15)C5 s(0.00%)p1.00(3.74%)d25.77(96.26%) -0.000000000 - 3.019879421
140 RY*(16)C5 s(0.00%)p1.00(12.42%)d7.05(87.58%) 0.000000000 - 1.222666490
141 RY*(17)C5 s(3.04%)p15.17(46.18%)d16.68(50.78%) 0.000004467 - 2.261162741
142 RY*(18)C5 s(0.00%)p1.00(3.37%)d28.67(96.63%) -0.000000000 - 1.391561887
143 RY*(19)C5 s(3.24%)p19.35(62.74%)d10.49(34.01%) 0.000000827 - 1.494566648
144 RY*(20)C5 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.440776514
145 RY*(21)C5 s(0.00%)p1.00(99.78%)d0.00(0.22%) 0.000000000 - 2.789547918
146 RY*(22)C5 s(0.64%)p14.04(8.95%)d99.99(90.41%) 0.000000754 - 3.472903940
147 RY*(1)C6 s(1.00%)p89.87(89.74%)d9.27(9.26%) 0.006682237 - 1.263499765
148 RY*(2)C6 s(0.00%)p1.00(99.52%)d0.00(0.48%) 0.002179102 - 1.384545413
149 RY*(3)C6 s(0.00%)p1.00(80.49%)d0.24(19.51%) 0.000992099 - 0.414331806
150 RY*(4)C6 s(51.65%)p0.08(4.33%)d0.85(44.02%) 0.000831073 - 1.610658013
151 RY*(5)C6 s(0.00%)p1.00(49.26%)d1.03(50.74%) 0.000658439 - 1.457445644
152 RY*(6)C6 s(0.00%)p1.00(0.23%)d99.99(99.77%) 0.000362814 - 3.059932311
153 RY*(7)C6 s(53.92%)p0.26(13.77%)d0.60(32.31%) 0.000166226 - 2.265625535
154 RY*(8)C6 s(28.56%)p0.12(3.38%)d2.38(68.06%) 0.000113071 - 1.569327048
155 RY*(9)C6 s(0.72%)p99.99(75.29%)d33.45(24.00%) 0.000052820 - 2.710606646
156 RY*(10)C6 s(24.48%)p2.01(49.20%)d1.07(26.32%) 0.000051434 - 1.943122499
157 RY*(11)C6 s(13.18%)p4.46(58.80%)d2.13(28.02%) 0.000013060 - 2.654640437
158 RY*(12)C6 s(1.22%)p23.42(28.59%)d57.51(70.19%) 0.000013855 - 2.207642275
159 RY*(13)C6 s(95.22%)p0.04(3.40%)d0.01(1.39%) 0.000000867 - 20.283140650
160 RY*(14)C6 s(23.25%)p0.30(7.01%)d3.00(69.74%) 0.000007836 - 2.891974390
161 RY*(15)C6 s(0.00%)p1.00(3.74%)d25.77(96.26%) -0.000000000 - 3.019879421
162 RY*(16)C6 s(0.00%)p1.00(12.42%)d7.05(87.58%) 0.000000000 - 1.222666490
163 RY*(17)C6 s(3.04%)p15.17(46.18%)d16.68(50.78%) 0.000004467 - 2.261162768
164 RY*(18)C6 s(0.00%)p1.00(3.37%)d28.67(96.63%) -0.000000000 - 1.391561887
165 RY*(19)C6 s(3.24%)p19.35(62.74%)d10.49(34.01%) 0.000000827 - 1.494566717
166 RY*(20)C6 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.440776514
167 RY*(21)C6 s(0.00%)p1.00(99.78%)d0.00(0.22%) 0.000000000 - 2.789547918
168 RY*(22)C6 s(0.64%)p14.04(8.95%)d99.99(90.41%) 0.000000754 - 3.472903944
169 RY*(1)H7 s(98.54%)p0.01(1.46%) 0.000520459 - 1.110380256
170 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000200844 - 1.916176519
171 RY*(3)H7 s(93.95%)p0.06(6.05%) 0.000151063 - 2.156453459
172 RY*(4)H7 s(0.00%)p1.00(100.00%) 0.000056596 - 2.544280784
173 RY*(5)H7 s(7.55%)p12.24(92.45%) 0.000037469 - 2.658277507
174 RY*(1)H8 s(98.54%)p0.01(1.46%) 0.000520459 - 1.110380256
175 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000200844 - 1.916176519
176 RY*(3)H8 s(93.95%)p0.06(6.05%) 0.000151063 - 2.156453459
177 RY*(4)H8 s(0.00%)p1.00(100.00%) 0.000056596 - 2.544280784
178 RY*(5)H8 s(7.55%)p12.24(92.45%) 0.000037469 - 2.658277506
179 RY*(1)H9 s(98.54%)p0.01(1.46%) 0.000520459 - 1.110380256
180 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000200844 - 1.916176519
181 RY*(3)H9 s(93.95%)p0.06(6.05%) 0.000151063 - 2.156453459
182 RY*(4)H9 s(0.00%)p1.00(100.00%) 0.000056596 - 2.544280784
183 RY*(5)H9 s(7.55%)p12.24(92.45%) 0.000037469 - 2.658277506
184 RY*(1)H10 s(98.54%)p0.01(1.46%) 0.000520459 - 1.110380256
185 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000200844 - 1.916176519
186 RY*(3)H10 s(93.95%)p0.06(6.05%) 0.000151063 - 2.156453459
187 RY*(4)H10 s(0.00%)p1.00(100.00%) 0.000056596 - 2.544280784
188 RY*(5)H10 s(7.55%)p12.24(92.45%) 0.000037469 - 2.658277506
189 RY*(1)H11 s(98.54%)p0.01(1.46%) 0.000520459 - 1.110380257
190 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000200844 - 1.916176519
191 RY*(3)H11 s(93.95%)p0.06(6.05%) 0.000151063 - 2.156453459
192 RY*(4)H11 s(0.00%)p1.00(100.00%) 0.000056596 - 2.544280784
193 RY*(5)H11 s(7.55%)p12.24(92.45%) 0.000037469 - 2.658277506
194 RY*(1)H12 s(98.54%)p0.01(1.46%) 0.000520459 - 1.110380256
195 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000200844 - 1.916176519
196 RY*(3)H12 s(93.95%)p0.06(6.05%) 0.000151063 - 2.156453459
197 RY*(4)H12 s(0.00%)p1.00(100.00%) 0.000056596 - 2.544280784
198 RY*(5)H12 s(7.55%)p12.24(92.45%) 0.000037469 - 2.658277507

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 238, 239 1.979214863 - -0.697471082
2 BD(1)C1-C6 240, 241 1.979214862 - -0.697471081
3 BD(2)C1-C6 242, 243 1.664215450 - -0.250702137
4 BD(1)C1-H12 244, 245 1.979526335 - -0.515214587
5 BD(1)C2-C3 246, 247 1.979214863 - -0.697471082
6 BD(2)C2-C3 248, 249 1.664215450 - -0.250702137
7 BD(1)C2-H11 250, 251 1.979526335 - -0.515214587
8 BD(1)C3-C4 252, 253 1.979214863 - -0.697471082
9 BD(1)C3-H10 254, 255 1.979526335 - -0.515214587
10 BD(1)C4-C5 256, 257 1.979214863 - -0.697471082
11 BD(2)C4-C5 258, 259 1.664215450 - -0.250702137
12 BD(1)C4-H9 260, 261 1.979526335 - -0.515214587
13 BD(1)C5-C6 262, 263 1.979214862 - -0.697471081
14 BD(1)C5-H8 264, 265 1.979526335 - -0.515214587
15 BD(1)C6-H7 266, 267 1.979526335 - -0.515214587
16 CR(1)C1 268 1.999149938 - -10.029751768
17 CR(1)C2 269 1.999149938 - -10.029751768
18 CR(1)C3 270 1.999149938 - -10.029751768
19 CR(1)C4 271 1.999149938 - -10.029751768
20 CR(1)C5 272 1.999149938 - -10.029751768
21 CR(1)C6 273 1.999149938 - -10.029751768
22 RY*(1)C1 274 0.006682237 - 1.263499765
23 RY*(2)C1 275 0.002179102 - 1.384545413
24 RY*(3)C1 276 0.000992099 - 0.414331806
25 RY*(4)C1 277 0.000831073 - 1.610658002
26 RY*(5)C1 278 0.000658439 - 1.457445647
27 RY*(6)C1 279 0.000362814 - 3.059932311
28 RY*(7)C1 280 0.000166226 - 2.265625242
29 RY*(8)C1 281 0.000113071 - 1.569326937
30 RY*(9)C1 282 0.000052862 - 2.733771056
31 RY*(10)C1 283 0.000051392 - 1.919958261
32 RY*(11)C1 284 0.000012159 - 2.815275648
33 RY*(12)C1 285 -0.000000000 - 2.786876433
34 RY*(13)C1 286 0.000007648 - 1.789627327
35 RY*(14)C1 287 0.000000428 - 20.205149296
36 RY*(15)C1 288 -0.000000000 - 0.440776517
37 RY*(16)C1 289 0.000000000 - 1.419816998
38 RY*(17)C1 290 0.000000000 - 1.258509117
39 RY*(18)C1 291 0.000000000 - 2.958453166
40 RY*(19)C1 292 0.000003895 - 1.172030504
41 RY*(20)C1 293 0.000008042 - 3.114580427
42 RY*(21)C1 294 0.000007208 - 2.824673214
43 RY*(22)C1 295 0.000002287 - 3.344695006
44 RY*(1)C2 296 0.006682237 - 1.263499765
45 RY*(2)C2 297 0.002179102 - 1.384545413
46 RY*(3)C2 298 0.000992099 - 0.414331806
47 RY*(4)C2 299 0.000831073 - 1.610658000
48 RY*(5)C2 300 0.000658439 - 1.457445646
49 RY*(6)C2 301 0.000362814 - 3.059932311
50 RY*(7)C2 302 0.000166226 - 2.265625320
51 RY*(8)C2 303 0.000113071 - 1.569326952
52 RY*(9)C2 304 0.000052820 - 2.710611503
53 RY*(10)C2 305 0.000051434 - 1.943117788
54 RY*(11)C2 306 0.000013058 - 2.654923853
55 RY*(12)C2 307 0.000013855 - 2.207664312
56 RY*(13)C2 308 0.000000867 - 20.283292743
57 RY*(14)C2 309 0.000007836 - 2.891963247
58 RY*(15)C2 310 0.000000000 - 1.185533549
59 RY*(16)C2 311 -0.000000000 - 3.067778832
60 RY*(17)C2 312 0.000004468 - 2.260822348
61 RY*(18)C2 313 0.000000000 - 1.383840333
62 RY*(19)C2 314 0.000000827 - 1.494607890
63 RY*(20)C2 315 -0.000000000 - 0.440776518
64 RY*(21)C2 316 0.000000000 - 2.786502998
65 RY*(22)C2 317 0.000000754 - 3.472756964
66 RY*(1)C3 318 0.006682237 - 1.263499765
67 RY*(2)C3 319 0.002179102 - 1.384545413
68 RY*(3)C3 320 0.000992099 - 0.414331806
69 RY*(4)C3 321 0.000831073 - 1.610658008
70 RY*(5)C3 322 0.000658439 - 1.457445649
71 RY*(6)C3 323 0.000362814 - 3.059932311
72 RY*(7)C3 324 0.000166226 - 2.265625420
73 RY*(8)C3 325 0.000113071 - 1.569326993
74 RY*(9)C3 326 0.000052820 - 2.710611529
75 RY*(10)C3 327 0.000051434 - 1.943117699
76 RY*(11)C3 328 0.000013058 - 2.654923720
77 RY*(12)C3 329 0.000013855 - 2.207664230
78 RY*(13)C3 330 0.000000867 - 20.283292807
79 RY*(14)C3 331 0.000007836 - 2.891963241
80 RY*(15)C3 332 0.000000000 - 1.185533549
81 RY*(16)C3 333 -0.000000000 - 3.067778832
82 RY*(17)C3 334 0.000004468 - 2.260822448
83 RY*(18)C3 335 0.000000000 - 1.383840333
84 RY*(19)C3 336 0.000000827 - 1.494607856
85 RY*(20)C3 337 -0.000000000 - 0.440776518
86 RY*(21)C3 338 0.000000000 - 2.786502998
87 RY*(22)C3 339 0.000000754 - 3.472756966
88 RY*(1)C4 340 0.006682237 - 1.263499765
89 RY*(2)C4 341 0.002179102 - 1.384545413
90 RY*(3)C4 342 0.000992099 - 0.414331806
91 RY*(4)C4 343 0.000831073 - 1.610658015
92 RY*(5)C4 344 0.000658439 - 1.457445650
93 RY*(6)C4 345 0.000362814 - 3.059932311
94 RY*(7)C4 346 0.000166226 - 2.265625559
95 RY*(8)C4 347 0.000113071 - 1.569327055
96 RY*(9)C4 348 0.000052862 - 2.733771101
97 RY*(10)C4 349 0.000051392 - 1.919958063
98 RY*(11)C4 350 0.000012159 - 2.815275612
99 RY*(12)C4 351 -0.000000000 - 2.786876434
100 RY*(13)C4 352 0.000007648 - 1.789627316
101 RY*(14)C4 353 0.000000428 - 20.205149526
102 RY*(15)C4 354 -0.000000000 - 0.440776516
103 RY*(16)C4 355 0.000000000 - 1.419816998
104 RY*(17)C4 356 -0.000000000 - 1.258509117
105 RY*(18)C4 357 0.000000000 - 2.958453166
106 RY*(19)C4 358 0.000003895 - 1.172030459
107 RY*(20)C4 359 0.000008042 - 3.114580395
108 RY*(21)C4 360 0.000007208 - 2.824672843
109 RY*(22)C4 361 0.000002287 - 3.344694975
110 RY*(1)C5 362 0.006682237 - 1.263499765
111 RY*(2)C5 363 0.002179102 - 1.384545413
112 RY*(3)C5 364 0.000992099 - 0.414331806
113 RY*(4)C5 365 0.000831073 - 1.610658011
114 RY*(5)C5 366 0.000658439 - 1.457445647
115 RY*(6)C5 367 0.000362814 - 3.059932311
116 RY*(7)C5 368 0.000166226 - 2.265625517
117 RY*(8)C5 369 0.000113071 - 1.569327035
118 RY*(9)C5 370 0.000052820 - 2.710606667
119 RY*(10)C5 371 0.000051434 - 1.943122499
120 RY*(11)C5 372 0.000013060 - 2.654640500
121 RY*(12)C5 373 0.000013855 - 2.207642271
122 RY*(13)C5 374 0.000000867 - 20.283140705
123 RY*(14)C5 375 0.000007836 - 2.891974386
124 RY*(15)C5 376 -0.000000000 - 3.019879421
125 RY*(16)C5 377 -0.000000000 - 1.222666490
126 RY*(17)C5 378 0.000004467 - 2.261162741
127 RY*(18)C5 379 -0.000000000 - 1.391561887
128 RY*(19)C5 380 0.000000827 - 1.494566648
129 RY*(20)C5 381 -0.000000000 - 0.440776514
130 RY*(21)C5 382 0.000000000 - 2.789547918
131 RY*(22)C5 383 0.000000754 - 3.472903940
132 RY*(1)C6 384 0.006682237 - 1.263499765
133 RY*(2)C6 385 0.002179102 - 1.384545413
134 RY*(3)C6 386 0.000992099 - 0.414331806
135 RY*(4)C6 387 0.000831073 - 1.610658013
136 RY*(5)C6 388 0.000658439 - 1.457445644
137 RY*(6)C6 389 0.000362814 - 3.059932311
138 RY*(7)C6 390 0.000166226 - 2.265625535
139 RY*(8)C6 391 0.000113071 - 1.569327048
140 RY*(9)C6 392 0.000052820 - 2.710606646
141 RY*(10)C6 393 0.000051434 - 1.943122499
142 RY*(11)C6 394 0.000013060 - 2.654640437
143 RY*(12)C6 395 0.000013855 - 2.207642275
144 RY*(13)C6 396 0.000000867 - 20.283140650
145 RY*(14)C6 397 0.000007836 - 2.891974390
146 RY*(15)C6 398 -0.000000000 - 3.019879421
147 RY*(16)C6 399 0.000000000 - 1.222666490
148 RY*(17)C6 400 0.000004467 - 2.261162768
149 RY*(18)C6 401 -0.000000000 - 1.391561887
150 RY*(19)C6 402 0.000000827 - 1.494566717
151 RY*(20)C6 403 -0.000000000 - 0.440776514
152 RY*(21)C6 404 0.000000000 - 2.789547918
153 RY*(22)C6 405 0.000000754 - 3.472903944
154 RY*(1)H7 406 0.000520459 - 1.110380256
155 RY*(2)H7 407 0.000200844 - 1.916176519
156 RY*(3)H7 408 0.000151063 - 2.156453459
157 RY*(4)H7 409 0.000056596 - 2.544280784
158 RY*(5)H7 410 0.000037469 - 2.658277507
159 RY*(1)H8 411 0.000520459 - 1.110380256
160 RY*(2)H8 412 0.000200844 - 1.916176519
161 RY*(3)H8 413 0.000151063 - 2.156453459
162 RY*(4)H8 414 0.000056596 - 2.544280784
163 RY*(5)H8 415 0.000037469 - 2.658277506
164 RY*(1)H9 416 0.000520459 - 1.110380256
165 RY*(2)H9 417 0.000200844 - 1.916176519
166 RY*(3)H9 418 0.000151063 - 2.156453459
167 RY*(4)H9 419 0.000056596 - 2.544280784
168 RY*(5)H9 420 0.000037469 - 2.658277506
169 RY*(1)H10 421 0.000520459 - 1.110380256
170 RY*(2)H10 422 0.000200844 - 1.916176519
171 RY*(3)H10 423 0.000151063 - 2.156453459
172 RY*(4)H10 424 0.000056596 - 2.544280784
173 RY*(5)H10 425 0.000037469 - 2.658277506
174 RY*(1)H11 426 0.000520459 - 1.110380257
175 RY*(2)H11 427 0.000200844 - 1.916176519
176 RY*(3)H11 428 0.000151063 - 2.156453459
177 RY*(4)H11 429 0.000056596 - 2.544280784
178 RY*(5)H11 430 0.000037469 - 2.658277506
179 RY*(1)H12 431 0.000520459 - 1.110380256
180 RY*(2)H12 432 0.000200844 - 1.916176519
181 RY*(3)H12 433 0.000151063 - 2.156453459
182 RY*(4)H12 434 0.000056596 - 2.544280784
183 RY*(5)H12 435 0.000037469 - 2.658277507
184 BD*(1)C1-C2 0.016411771 - 0.573212026
185 BD*(1)C1-C6 0.016411771 - 0.573212025
186 BD*(2)C1-C6 0.332673033 - 0.030305078
187 BD*(1)C1-H12 0.014155435 - 0.435320070
188 BD*(1)C2-C3 0.016411771 - 0.573212026
189 BD*(2)C2-C3 0.332673033 - 0.030305078
190 BD*(1)C2-H11 0.014155435 - 0.435320070
191 BD*(1)C3-C4 0.016411771 - 0.573212026
192 BD*(1)C3-H10 0.014155435 - 0.435320070
193 BD*(1)C4-C5 0.016411771 - 0.573212025
194 BD*(2)C4-C5 0.332673033 - 0.030305078
195 BD*(1)C4-H9 0.014155435 - 0.435320070
196 BD*(1)C5-C6 0.016411771 - 0.573212025
197 BD*(1)C5-H8 0.014155435 - 0.435320070
198 BD*(1)C6-H7 0.014155435 - 0.435320070

Quote

ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS