WebMO Job Summary

587402: C8H4O2N(-1) phthalamide anion, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C8H4NO2(1-)
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -512.52303847 Hartree
Dipole Moment 8.1331 Debye
Server batch (600455)
CPU time 570.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.7647206 0.05886474302
b 1.2058712 0.04022353358
c 0.7163642 0.02389533762

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 B2 2 - -18.93924 Ha
2 A1 2 - -18.93924 Ha
3 A1 2 - -14.11374 Ha
4 B2 2 - -10.10061 Ha
5 A1 2 - -10.1006 Ha
6 A1 2 - -10.0706 Ha
7 B2 2 - -10.07007 Ha
8 B2 2 - -10.0626 Ha
9 A1 2 - -10.06259 Ha
10 A1 2 - -10.04334 Ha
11 B2 2 - -10.04276 Ha
12 A1 2 - -0.84901 Ha
13 B2 2 - -0.83482 Ha
14 A1 2 - -0.73665 Ha
15 A1 2 - -0.70331 Ha
16 B2 2 - -0.61497 Ha
17 A1 2 - -0.60529 Ha
18 A1 2 - -0.48032 Ha
19 B2 2 - -0.47822 Ha
20 B2 2 - -0.41008 Ha
21 A1 2 - -0.40222 Ha
22 B2 2 - -0.33151 Ha
23 A1 2 - -0.3211 Ha
24 A1 2 - -0.30973 Ha
25 B2 2 - -0.30041 Ha
26 B1 2 - -0.26787 Ha
27 A1 2 - -0.26172 Ha
28 B2 2 - -0.24351 Ha
29 B2 2 - -0.2174 Ha
30 B1 2 - -0.21395 Ha
31 A1 2 - -0.2101 Ha
32 A2 2 - -0.19069 Ha
33 A2 2 - -0.12005 Ha
34 B1 2 - -0.11243 Ha
35 A1 2 - -0.10785 Ha
36 A1 2 - -0.06703 Ha
37 B2 2 - -0.0613 Ha
38 B1 2 - -0.05665 Ha
39 A2 0 - 0.10101 Ha
40 B1 0 - 0.12242 Ha
41 A2 0 - 0.19346 Ha
42 A1 0 - 0.2149 Ha
43 B2 0 - 0.26269 Ha
44 B2 0 - 0.29064 Ha
45 A1 0 - 0.29161 Ha
46 B1 0 - 0.2934 Ha
47 A2 0 - 0.32872 Ha
48 A1 0 - 0.38665 Ha
49 B2 0 - 0.39017 Ha
50 B2 0 - 0.40225 Ha
51 A1 0 - 0.43551 Ha
52 A1 0 - 0.45974 Ha
53 A1 0 - 0.48187 Ha
54 B2 0 - 0.49731 Ha
55 A1 0 - 0.52698 Ha
56 B2 0 - 0.55144 Ha
57 B2 0 - 0.6307 Ha
58 B1 0 - 0.6471 Ha
59 B2 0 - 0.66926 Ha
60 A1 0 - 0.68493 Ha
61 B1 0 - 0.69415 Ha
62 A1 0 - 0.70551 Ha
63 A2 0 - 0.71309 Ha
64 B2 0 - 0.71921 Ha
65 A1 0 - 0.72714 Ha
66 B2 0 - 0.7317 Ha
67 A1 0 - 0.73452 Ha
68 B2 0 - 0.7482 Ha
69 B1 0 - 0.77603 Ha
70 A2 0 - 0.77625 Ha
71 A1 0 - 0.81521 Ha
72 B2 0 - 0.84031 Ha
73 A2 0 - 0.84774 Ha
74 B1 0 - 0.85065 Ha
75 A1 0 - 0.85248 Ha
76 A1 0 - 0.90798 Ha
77 B2 0 - 0.9357 Ha
78 A2 0 - 0.94622 Ha
79 B2 0 - 0.95073 Ha
80 A1 0 - 0.95117 Ha
81 B2 0 - 0.97653 Ha
82 A1 0 - 1.00777 Ha
83 B1 0 - 1.02273 Ha
84 A1 0 - 1.03976 Ha
85 B2 0 - 1.04334 Ha
86 B2 0 - 1.07931 Ha
87 A1 0 - 1.08048 Ha
88 A1 0 - 1.12703 Ha
89 B2 0 - 1.14329 Ha
90 B1 0 - 1.17824 Ha
91 A1 0 - 1.17923 Ha
92 B2 0 - 1.19475 Ha
93 A2 0 - 1.22099 Ha
94 B2 0 - 1.25965 Ha
95 A1 0 - 1.27735 Ha
96 B2 0 - 1.29221 Ha
97 A1 0 - 1.33642 Ha
98 B2 0 - 1.35757 Ha
99 B1 0 - 1.38367 Ha
100 A1 0 - 1.41087 Ha
101 B2 0 - 1.47349 Ha
102 A2 0 - 1.49023 Ha
103 B1 0 - 1.51479 Ha
104 A1 0 - 1.55055 Ha
105 B2 0 - 1.55924 Ha
106 B1 0 - 1.58815 Ha
107 B1 0 - 1.58888 Ha
108 A2 0 - 1.60447 Ha
109 A2 0 - 1.62333 Ha
110 B1 0 - 1.63417 Ha
111 A1 0 - 1.67571 Ha
112 B2 0 - 1.68108 Ha
113 A1 0 - 1.80175 Ha
114 A1 0 - 1.87182 Ha
115 A2 0 - 1.92204 Ha
116 A1 0 - 1.92315 Ha
117 B1 0 - 1.93037 Ha
118 B2 0 - 1.94067 Ha
119 A1 0 - 1.96685 Ha
120 B2 0 - 1.97249 Ha
121 B2 0 - 1.98568 Ha
122 A2 0 - 2.02503 Ha
123 A1 0 - 2.03428 Ha
124 A1 0 - 2.05368 Ha
125 A1 0 - 2.09718 Ha
126 B2 0 - 2.10407 Ha
127 B1 0 - 2.13193 Ha
128 B2 0 - 2.14018 Ha
129 A1 0 - 2.17036 Ha
130 A1 0 - 2.2045 Ha
131 B2 0 - 2.263 Ha
132 A2 0 - 2.28397 Ha
133 B1 0 - 2.28449 Ha
134 A1 0 - 2.31722 Ha
135 B2 0 - 2.3176 Ha
136 B1 0 - 2.39138 Ha
137 B2 0 - 2.40344 Ha
138 A2 0 - 2.41472 Ha
139 A2 0 - 2.44085 Ha
140 B1 0 - 2.46149 Ha
141 A1 0 - 2.52299 Ha
142 B2 0 - 2.5599 Ha
143 A2 0 - 2.70139 Ha
144 A1 0 - 2.7224 Ha
145 A2 0 - 2.73164 Ha
146 B2 0 - 2.73771 Ha
147 B2 0 - 2.74151 Ha
148 A1 0 - 2.78705 Ha
149 A1 0 - 2.83888 Ha
150 A1 0 - 2.85896 Ha
151 A2 0 - 2.86776 Ha
152 B1 0 - 2.88396 Ha
153 B2 0 - 2.89458 Ha
154 B2 0 - 2.95454 Ha
155 B2 0 - 3.02272 Ha
156 A1 0 - 3.08595 Ha
157 B2 0 - 3.12862 Ha
158 A1 0 - 3.19978 Ha
159 B2 0 - 3.21693 Ha
160 A1 0 - 3.31378 Ha
161 B2 0 - 3.46577 Ha
162 B2 0 - 3.58611 Ha
163 A1 0 - 4.13705 Ha
164 B2 0 - 4.15702 Ha
165 A1 0 - 4.20963 Ha
166 A1 0 - 4.26945 Ha
167 B2 0 - 4.27248 Ha
168 A1 0 - 4.43636 Ha
169 A1 0 - 4.4779 Ha
170 B2 0 - 4.54163 Ha
171 A1 0 - 4.75438 Ha
172 B2 0 - 4.80819 Ha
173 B2 0 - 5.01715 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.25569  
2 C -0.25569  
3 C -0.22819  
4 C -0.11002  
5 C -0.11002  
6 C -0.22819  
7 H 0.23196  
8 C 0.63617  
9 O -0.65379  
10 N -0.67106  
11 C 0.63617  
12 O -0.65379  
13 H 0.23196  
14 H 0.21510  
15 H 0.21510  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999996436 - -10.070298599 Hartree
2 C1 Val(2s) 0.965985977 - 0.026068565 Hartree
3 C1 Ryd(3s) 0.000464587 - 1.301572057 Hartree
4 C1 Ryd(4s) 0.000067183 - 4.213506656 Hartree
5 C1 Val(2p) 1.034127809 - 0.016224713 Hartree
6 C1 Ryd(3p) 0.000861467 - 0.740205980 Hartree
7 C1 Val(2p) 1.091724240 - 0.112857435 Hartree
8 C1 Ryd(3p) 0.004005693 - 0.917822041 Hartree
9 C1 Val(2p) 1.150526728 - 0.092076096 Hartree
10 C1 Ryd(3p) 0.004492764 - 1.143147256 Hartree
11 C1 Ryd(3d) 0.000503929 - 2.030728294 Hartree
12 C1 Ryd(3d) 0.000358321 - 1.950676786 Hartree
13 C1 Ryd(3d) 0.000989899 - 2.478640403 Hartree
14 C1 Ryd(3d) 0.000665305 - 2.444792724 Hartree
15 C1 Ryd(3d) 0.000922872 - 2.408231540 Hartree
16 C2 Cor(1s) 1.999996436 - -10.070298599 Hartree
17 C2 Val(2s) 0.965985977 - 0.026068565 Hartree
18 C2 Ryd(3s) 0.000464587 - 1.301572057 Hartree
19 C2 Ryd(4s) 0.000067183 - 4.213506657 Hartree
20 C2 Val(2p) 1.034127809 - 0.016224713 Hartree
21 C2 Ryd(3p) 0.000861467 - 0.740205980 Hartree
22 C2 Val(2p) 1.091724240 - 0.112857435 Hartree
23 C2 Ryd(3p) 0.004005693 - 0.917822041 Hartree
24 C2 Val(2p) 1.150526728 - 0.092076096 Hartree
25 C2 Ryd(3p) 0.004492764 - 1.143147256 Hartree
26 C2 Ryd(3d) 0.000503929 - 2.030728294 Hartree
27 C2 Ryd(3d) 0.000358321 - 1.950676786 Hartree
28 C2 Ryd(3d) 0.000989899 - 2.478640403 Hartree
29 C2 Ryd(3d) 0.000665305 - 2.444792724 Hartree
30 C2 Ryd(3d) 0.000922872 - 2.408231540 Hartree
31 C3 Cor(1s) 1.999996301 - -10.062571529 Hartree
32 C3 Val(2s) 0.958300101 - 0.050923620 Hartree
33 C3 Ryd(3s) 0.000677388 - 1.441937695 Hartree
34 C3 Ryd(4s) 0.000062278 - 4.108646241 Hartree
35 C3 Val(2p) 0.998825938 - 0.027870564 Hartree
36 C3 Ryd(3p) 0.000864283 - 0.751480337 Hartree
37 C3 Val(2p) 1.197612426 - 0.090848349 Hartree
38 C3 Ryd(3p) 0.005326967 - 1.278001753 Hartree
39 C3 Val(2p) 1.058943616 - 0.137533381 Hartree
40 C3 Ryd(3p) 0.004184969 - 0.822533856 Hartree
41 C3 Ryd(3d) 0.000354387 - 1.945181353 Hartree
42 C3 Ryd(3d) 0.000496589 - 2.079845142 Hartree
43 C3 Ryd(3d) 0.000791813 - 2.534883684 Hartree
44 C3 Ryd(3d) 0.000943209 - 2.349110365 Hartree
45 C3 Ryd(3d) 0.000807084 - 2.560843097 Hartree
46 C4 Cor(1s) 1.999996561 - -10.043029562 Hartree
47 C4 Val(2s) 0.924097253 - 0.085997231 Hartree
48 C4 Ryd(3s) 0.001986558 - 1.260559525 Hartree
49 C4 Ryd(4s) 0.000072742 - 4.390918844 Hartree
50 C4 Val(2p) 0.962945886 - 0.048583133 Hartree
51 C4 Ryd(3p) 0.000339365 - 0.845589727 Hartree
52 C4 Val(2p) 1.078341030 - 0.140823965 Hartree
53 C4 Ryd(3p) 0.006089371 - 1.246993713 Hartree
54 C4 Val(2p) 1.127939719 - 0.130321171 Hartree
55 C4 Ryd(3p) 0.004889141 - 1.484086189 Hartree
56 C4 Ryd(3d) 0.000516636 - 2.078867538 Hartree
57 C4 Ryd(3d) 0.000551798 - 2.059005534 Hartree
58 C4 Ryd(3d) 0.000721829 - 2.568104713 Hartree
59 C4 Ryd(3d) 0.000628658 - 2.561289219 Hartree
60 C4 Ryd(3d) 0.000906686 - 2.627480368 Hartree
61 C5 Cor(1s) 1.999996561 - -10.043029562 Hartree
62 C5 Val(2s) 0.924097253 - 0.085997231 Hartree
63 C5 Ryd(3s) 0.001986558 - 1.260559525 Hartree
64 C5 Ryd(4s) 0.000072742 - 4.390918844 Hartree
65 C5 Val(2p) 0.962945886 - 0.048583133 Hartree
66 C5 Ryd(3p) 0.000339365 - 0.845589727 Hartree
67 C5 Val(2p) 1.078341030 - 0.140823965 Hartree
68 C5 Ryd(3p) 0.006089371 - 1.246993713 Hartree
69 C5 Val(2p) 1.127939719 - 0.130321171 Hartree
70 C5 Ryd(3p) 0.004889141 - 1.484086189 Hartree
71 C5 Ryd(3d) 0.000516636 - 2.078867538 Hartree
72 C5 Ryd(3d) 0.000551798 - 2.059005534 Hartree
73 C5 Ryd(3d) 0.000721829 - 2.568104713 Hartree
74 C5 Ryd(3d) 0.000628658 - 2.561289219 Hartree
75 C5 Ryd(3d) 0.000906686 - 2.627480368 Hartree
76 C6 Cor(1s) 1.999996301 - -10.062571529 Hartree
77 C6 Val(2s) 0.958300101 - 0.050923620 Hartree
78 C6 Ryd(3s) 0.000677388 - 1.441937694 Hartree
79 C6 Ryd(4s) 0.000062278 - 4.108646242 Hartree
80 C6 Val(2p) 0.998825938 - 0.027870564 Hartree
81 C6 Ryd(3p) 0.000864283 - 0.751480337 Hartree
82 C6 Val(2p) 1.197612426 - 0.090848349 Hartree
83 C6 Ryd(3p) 0.005326967 - 1.278001753 Hartree
84 C6 Val(2p) 1.058943616 - 0.137533381 Hartree
85 C6 Ryd(3p) 0.004184969 - 0.822533856 Hartree
86 C6 Ryd(3d) 0.000354387 - 1.945181353 Hartree
87 C6 Ryd(3d) 0.000496589 - 2.079845142 Hartree
88 C6 Ryd(3d) 0.000791813 - 2.534883684 Hartree
89 C6 Ryd(3d) 0.000943209 - 2.349110365 Hartree
90 C6 Ryd(3d) 0.000807084 - 2.560843097 Hartree
91 H7 Val(1s) 0.765855618 - 0.230348656 Hartree
92 H7 Ryd(2s) 0.002182256 - 0.700202809 Hartree
93 C8 Cor(1s) 1.999995999 - -10.100572507 Hartree
94 C8 Val(2s) 0.792252770 - 0.106684751 Hartree
95 C8 Ryd(3s) 0.004988461 - 1.544961364 Hartree
96 C8 Ryd(4s) 0.000341664 - 3.598254547 Hartree
97 C8 Val(2p) 0.828259371 - 0.069020518 Hartree
98 C8 Ryd(3p) 0.001492414 - 0.782176072 Hartree
99 C8 Val(2p) 0.784955447 - 0.249706324 Hartree
100 C8 Ryd(3p) 0.016697795 - 1.022292979 Hartree
101 C8 Val(2p) 0.914275863 - 0.183764757 Hartree
102 C8 Ryd(3p) 0.010989187 - 0.922312508 Hartree
103 C8 Ryd(3d) 0.002990084 - 2.329676390 Hartree
104 C8 Ryd(3d) 0.000522319 - 2.100468999 Hartree
105 C8 Ryd(3d) 0.002977653 - 2.724660271 Hartree
106 C8 Ryd(3d) 0.001222603 - 2.720381152 Hartree
107 C8 Ryd(3d) 0.001870443 - 2.543455765 Hartree
108 O9 Cor(1s) 1.999997891 - -18.939177805 Hartree
109 O9 Val(2s) 1.701580865 - -0.473415677 Hartree
110 O9 Ryd(3s) 0.000745627 - 2.374507826 Hartree
111 O9 Ryd(4s) 0.000049339 - 3.677310952 Hartree
112 O9 Val(2p) 1.475162561 - -0.052913972 Hartree
113 O9 Ryd(3p) 0.001165490 - 1.209709441 Hartree
114 O9 Val(2p) 1.606436558 - -0.083280584 Hartree
115 O9 Ryd(3p) 0.000464409 - 1.549616814 Hartree
116 O9 Val(2p) 1.855740493 - -0.063173280 Hartree
117 O9 Ryd(3p) 0.001452461 - 1.379608040 Hartree
118 O9 Ryd(3d) 0.002949959 - 2.180821844 Hartree
119 O9 Ryd(3d) 0.000379304 - 2.024456840 Hartree
120 O9 Ryd(3d) 0.003097945 - 2.445516767 Hartree
121 O9 Ryd(3d) 0.003002688 - 2.583435526 Hartree
122 O9 Ryd(3d) 0.001567740 - 2.227795386 Hartree
123 N10 Cor(1s) 1.999998360 - -14.113708683 Hartree
124 N10 Val(2s) 1.450762872 - -0.204276235 Hartree
125 N10 Ryd(3s) 0.000884236 - 2.117809833 Hartree
126 N10 Ryd(4s) 0.000024898 - 4.189685516 Hartree
127 N10 Val(2p) 1.367743092 - 0.018386411 Hartree
128 N10 Ryd(3p) 0.001189718 - 1.025970798 Hartree
129 N10 Val(2p) 1.190183169 - 0.076630604 Hartree
130 N10 Ryd(3p) 0.002826130 - 1.406267120 Hartree
131 N10 Val(2p) 1.643585844 - 0.003498786 Hartree
132 N10 Ryd(3p) 0.002525726 - 1.074960478 Hartree
133 N10 Ryd(3d) 0.000141838 - 2.115572561 Hartree
134 N10 Ryd(3d) 0.003589533 - 2.054031655 Hartree
135 N10 Ryd(3d) 0.003389242 - 2.747554977 Hartree
136 N10 Ryd(3d) 0.000912822 - 2.460442925 Hartree
137 N10 Ryd(3d) 0.003305525 - 2.278935890 Hartree
138 C11 Cor(1s) 1.999995999 - -10.100572507 Hartree
139 C11 Val(2s) 0.792252770 - 0.106684751 Hartree
140 C11 Ryd(3s) 0.004988461 - 1.544961364 Hartree
141 C11 Ryd(4s) 0.000341664 - 3.598254547 Hartree
142 C11 Val(2p) 0.828259371 - 0.069020518 Hartree
143 C11 Ryd(3p) 0.001492414 - 0.782176072 Hartree
144 C11 Val(2p) 0.784955447 - 0.249706324 Hartree
145 C11 Ryd(3p) 0.016697795 - 1.022292979 Hartree
146 C11 Val(2p) 0.914275863 - 0.183764757 Hartree
147 C11 Ryd(3p) 0.010989187 - 0.922312508 Hartree
148 C11 Ryd(3d) 0.002990084 - 2.329676390 Hartree
149 C11 Ryd(3d) 0.000522319 - 2.100468999 Hartree
150 C11 Ryd(3d) 0.002977653 - 2.724660271 Hartree
151 C11 Ryd(3d) 0.001222603 - 2.720381152 Hartree
152 C11 Ryd(3d) 0.001870443 - 2.543455765 Hartree
153 O12 Cor(1s) 1.999997891 - -18.939177805 Hartree
154 O12 Val(2s) 1.701580865 - -0.473415677 Hartree
155 O12 Ryd(3s) 0.000745627 - 2.374507826 Hartree
156 O12 Ryd(4s) 0.000049339 - 3.677310952 Hartree
157 O12 Val(2p) 1.475162561 - -0.052913972 Hartree
158 O12 Ryd(3p) 0.001165490 - 1.209709441 Hartree
159 O12 Val(2p) 1.606436558 - -0.083280584 Hartree
160 O12 Ryd(3p) 0.000464409 - 1.549616814 Hartree
161 O12 Val(2p) 1.855740493 - -0.063173280 Hartree
162 O12 Ryd(3p) 0.001452461 - 1.379608040 Hartree
163 O12 Ryd(3d) 0.002949959 - 2.180821844 Hartree
164 O12 Ryd(3d) 0.000379304 - 2.024456840 Hartree
165 O12 Ryd(3d) 0.003097945 - 2.445516767 Hartree
166 O12 Ryd(3d) 0.003002688 - 2.583435526 Hartree
167 O12 Ryd(3d) 0.001567740 - 2.227795386 Hartree
168 H13 Val(1s) 0.765855618 - 0.230348656 Hartree
169 H13 Ryd(2s) 0.002182256 - 0.700202809 Hartree
170 H14 Val(1s) 0.783871190 - 0.205066662 Hartree
171 H14 Ryd(2s) 0.001030236 - 0.684935512 Hartree
172 H15 Val(1s) 0.783871190 - 0.205066662 Hartree
173 H15 Ryd(2s) 0.001030236 - 0.684935512 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999996436 - -10.070298599 Hartree
2 CR(1)C2 s(100.00%) 1.999996436 - -10.070298599 Hartree
3 CR(1)C3 s(100.00%) 1.999996301 - -10.062571529 Hartree
4 CR(1)C4 s(100.00%) 1.999996561 - -10.043029562 Hartree
5 CR(1)C5 s(100.00%) 1.999996561 - -10.043029562 Hartree
6 CR(1)C6 s(100.00%) 1.999996301 - -10.062571529 Hartree
7 CR(1)C8 s(100.00%) 1.999995999 - -10.100572507 Hartree
8 CR(1)O9 s(100.00%) 1.999997891 - -18.939177805 Hartree
9 CR(1)N10 s(100.00%) 1.999998360 - -14.113708683 Hartree
10 CR(1)C11 s(100.00%) 1.999995999 - -10.100572507 Hartree
11 CR(1)O12 s(100.00%) 1.999997891 - -18.939177805 Hartree
12 LP(1)O9 s(58.43%)p0.71(41.53%)d0.00(0.04%) 1.978336802 - -0.362420207 Hartree
13 LP(2)O9 s(0.02%)p99.99(99.82%)d8.40(0.16%) 1.879618566 - -0.063360397 Hartree
14 LP(1)N10 s(36.52%)p1.73(63.35%)d0.00(0.13%) 1.914164751 - -0.116775994 Hartree
15 LP(2)N10 s(0.00%)p1.00(99.74%)d0.00(0.26%) 1.371301420 - 0.017197748 Hartree
16 LP(1)O12 s(58.43%)p0.71(41.53%)d0.00(0.04%) 1.978336802 - -0.362420207 Hartree
17 LP(2)O12 s(0.02%)p99.99(99.82%)d8.40(0.16%) 1.879618566 - -0.063360397 Hartree
18 BD(1)C1(C2) 1s(35.78%)p1.79(64.15%)d0.00(0.06%) 0.998369025 - 0.120570530 Hartree
19 BD(1)C2(C1) 2s(35.78%)p1.79(64.15%)d0.00(0.06%) 0.998369025 - 0.120570530 Hartree
20 BD(2)C1(C2) 1s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.034605574 - 0.015314975 Hartree
21 BD(2)C2(C1) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.034605574 - 0.015314975 Hartree
22 BD(1)C1(C6) 1s(35.74%)p1.80(64.20%)d0.00(0.06%) 1.000796605 - 0.120365648 Hartree
23 BD(1)C6(C1) 6s(35.10%)p1.85(64.84%)d0.00(0.06%) 0.993724784 - 0.128213321 Hartree
24 BD(1)C1(H15) 1s(28.40%)p2.52(71.52%)d0.00(0.08%) 1.213712850 - 0.007778890 Hartree
25 BD(1)H15(C1) 15s(100.00%) 0.783869335 - 0.205896788 Hartree
26 BD(1)C2(C3) 2s(35.74%)p1.80(64.20%)d0.00(0.06%) 1.000796605 - 0.120365648 Hartree
27 BD(1)C3(C2) 3s(35.10%)p1.85(64.84%)d0.00(0.06%) 0.993724784 - 0.128213321 Hartree
28 BD(1)C2(H14) 2s(28.40%)p2.52(71.52%)d0.00(0.08%) 1.213712850 - 0.007778890 Hartree
29 BD(1)H14(C2) 14s(100.00%) 0.783869335 - 0.205896788 Hartree
30 BD(1)C3(C4) 3s(35.67%)p1.80(64.27%)d0.00(0.06%) 0.990506144 - 0.154723297 Hartree
31 BD(1)C4(C3) 4s(37.51%)p1.66(62.44%)d0.00(0.05%) 1.010472590 - 0.139696061 Hartree
32 BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.999234436 - 0.027633056 Hartree
33 BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.963019894 - 0.050064188 Hartree
34 BD(1)C3(H13) 3s(29.17%)p2.43(70.76%)d0.00(0.07%) 1.235021159 - 0.014066470 Hartree
35 BD(1)H13(C3) 13s(100.00%) 0.765843602 - 0.232470242 Hartree
36 BD(1)C4(C5) 4s(32.45%)p2.08(67.49%)d0.00(0.06%) 0.995217417 - 0.157674719 Hartree
37 BD(1)C5(C4) 5s(32.45%)p2.08(67.49%)d0.00(0.06%) 0.995217417 - 0.157674719 Hartree
38 BD(1)C4(C11) 4s(29.96%)p2.34(69.99%)d0.00(0.04%) 1.129056113 - 0.069683371 Hartree
39 BD(1)C11(C4) 11s(32.66%)p2.06(67.27%)d0.00(0.07%) 0.946954113 - 0.121889943 Hartree
40 BD(1)C5(C6) 5s(37.51%)p1.66(62.44%)d0.00(0.05%) 1.010472590 - 0.139696061 Hartree
41 BD(1)C6(C5) 6s(35.67%)p1.80(64.27%)d0.00(0.06%) 0.990506144 - 0.154723297 Hartree
42 BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.963019894 - 0.050064188 Hartree
43 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.999234436 - 0.027633056 Hartree
44 BD(1)C5(C8) 5s(29.96%)p2.34(69.99%)d0.00(0.04%) 1.129056113 - 0.069683371 Hartree
45 BD(1)C8(C5) 8s(32.66%)p2.06(67.27%)d0.00(0.07%) 0.946954113 - 0.121889943 Hartree
46 BD(1)C6(H7) 6s(29.17%)p2.43(70.76%)d0.00(0.07%) 1.235021159 - 0.014066470 Hartree
47 BD(1)H7(C6) 7s(100.00%) 0.765843602 - 0.232470242 Hartree
48 BD(1)C8(O9) 8s(32.71%)p2.05(67.14%)d0.00(0.15%) 0.702379568 - 0.260587862 Hartree
49 BD(1)O9(C8) 9s(41.53%)p1.40(58.19%)d0.01(0.29%) 1.313957553 - -0.190098437 Hartree
50 BD(2)C8(O9) 8s(0.00%)p1.00(99.78%)d0.00(0.22%) 0.828398987 - 0.070722629 Hartree
51 BD(2)O9(C8) 9s(0.00%)p1.00(99.77%)d0.00(0.23%) 1.478398451 - -0.052953709 Hartree
52 BD(1)C8(N10) 8s(34.33%)p1.91(65.57%)d0.00(0.10%) 0.849745508 - 0.189136241 Hartree
53 BD(1)N10(C8) 10s(31.71%)p2.15(68.09%)d0.01(0.19%) 1.190034641 - 0.000835233 Hartree
54 BD(1)N10(C11) 10s(31.71%)p2.15(68.09%)d0.01(0.19%) 1.190034641 - 0.000835233 Hartree
55 BD(1)C11(N10) 11s(34.33%)p1.91(65.57%)d0.00(0.10%) 0.849745508 - 0.189136241 Hartree
56 BD(1)C11(O12) 11s(32.71%)p2.05(67.14%)d0.00(0.15%) 0.702379568 - 0.260587862 Hartree
57 BD(1)O12(C11) 12s(41.53%)p1.40(58.19%)d0.01(0.29%) 1.313957553 - -0.190098437 Hartree
58 BD(2)C11(O12) 11s(0.00%)p1.00(99.78%)d0.00(0.22%) 0.828398987 - 0.070722629 Hartree
59 BD(2)O12(C11) 12s(0.00%)p1.00(99.77%)d0.00(0.23%) 1.478398451 - -0.052953709 Hartree
60 RY(1)C1 s(0.21%)p99.99(92.25%)d36.67(7.54%) 0.004428100 - 1.395834616 Hartree
61 RY(2)C1 s(0.08%)p99.99(98.79%)d14.88(1.14%) 0.002149981 - 0.833386240 Hartree
62 RY(3)C1 s(0.00%)p1.00(10.90%)d8.18(89.10%) 0.000723448 - 1.919155038 Hartree
63 RY(4)C1 s(0.00%)p1.00(79.66%)d0.26(20.34%) 0.000520870 - 0.968573594 Hartree
64 RY(5)C1 s(98.21%)p0.00(0.36%)d0.01(1.43%) 0.000214771 - 1.136224538 Hartree
65 RY(6)C1 s(0.99%)p1.17(1.15%)d99.07(97.86%) 0.000123924 - 2.455058739 Hartree
66 RY(7)C1 s(99.30%)p0.00(0.01%)d0.01(0.69%) 0.000042946 - 4.346626475 Hartree
67 RY(8)C1 s(0.34%)p15.87(5.42%)d99.99(94.24%) 0.000005450 - 2.258982730 Hartree
68 RY(9)C1 s(0.95%)p2.25(2.15%)d99.99(96.89%) 0.000001598 - 2.463886368 Hartree
69 RY(10)C1 s(0.00%)p1.00(9.48%)d9.55(90.52%) 0.000001634 - 1.834792166 Hartree
70 RY(1)C2 s(0.21%)p99.99(92.25%)d36.67(7.54%) 0.004428100 - 1.395834616 Hartree
71 RY(2)C2 s(0.08%)p99.99(98.79%)d14.88(1.14%) 0.002149981 - 0.833386240 Hartree
72 RY(3)C2 s(0.00%)p1.00(10.90%)d8.18(89.10%) 0.000723448 - 1.919155038 Hartree
73 RY(4)C2 s(0.00%)p1.00(79.66%)d0.26(20.34%) 0.000520870 - 0.968573594 Hartree
74 RY(5)C2 s(98.21%)p0.00(0.36%)d0.01(1.43%) 0.000214771 - 1.136224538 Hartree
75 RY(6)C2 s(0.99%)p1.17(1.15%)d99.07(97.86%) 0.000123924 - 2.455058739 Hartree
76 RY(7)C2 s(99.30%)p0.00(0.01%)d0.01(0.69%) 0.000042946 - 4.346626475 Hartree
77 RY(8)C2 s(0.34%)p15.87(5.42%)d99.99(94.24%) 0.000005450 - 2.258982730 Hartree
78 RY(9)C2 s(0.95%)p2.25(2.15%)d99.99(96.89%) 0.000001598 - 2.463886368 Hartree
79 RY(10)C2 s(0.00%)p1.00(9.48%)d9.55(90.52%) 0.000001634 - 1.834792166 Hartree
80 RY(1)C3 s(0.78%)p99.99(91.86%)d9.45(7.36%) 0.005075851 - 1.431029744 Hartree
81 RY(2)C3 s(0.09%)p99.99(98.79%)d12.34(1.12%) 0.002844583 - 0.836640685 Hartree
82 RY(3)C3 s(0.00%)p1.00(93.69%)d0.07(6.31%) 0.000724474 - 0.813379111 Hartree
83 RY(4)C3 s(0.00%)p1.00(3.18%)d30.46(96.82%) 0.000565024 - 2.035747095 Hartree
84 RY(5)C3 s(97.27%)p0.00(0.33%)d0.02(2.40%) 0.000314149 - 1.339330851 Hartree
85 RY(6)C3 s(0.68%)p2.08(1.42%)d99.99(97.90%) 0.000094655 - 2.507506732 Hartree
86 RY(7)C3 s(98.11%)p0.00(0.17%)d0.02(1.72%) 0.000043478 - 4.183234584 Hartree
87 RY(8)C3 s(2.66%)p2.62(6.97%)d34.03(90.38%) 0.000020906 - 2.305742966 Hartree
88 RY(9)C3 s(0.00%)p1.00(3.17%)d30.54(96.83%) 0.000017262 - 1.927618134 Hartree
89 RY(10)C3 s(0.48%)p1.25(0.60%)d99.99(98.92%) 0.000004142 - 2.474773392 Hartree
90 RY(1)C4 s(0.34%)p99.99(96.47%)d9.35(3.19%) 0.006285257 - 1.401479101 Hartree
91 RY(2)C4 s(1.25%)p74.61(93.61%)d4.09(5.13%) 0.002831749 - 1.506900562 Hartree
92 RY(3)C4 s(95.48%)p0.02(1.82%)d0.03(2.70%) 0.001345452 - 1.246222298 Hartree
93 RY(4)C4 s(0.00%)p1.00(6.85%)d13.60(93.15%) 0.000753576 - 2.020461213 Hartree
94 RY(5)C4 s(2.69%)p0.50(1.35%)d35.69(95.96%) 0.000327901 - 2.579320995 Hartree
95 RY(6)C4 s(0.00%)p1.00(38.43%)d1.60(61.57%) 0.000301544 - 1.573366687 Hartree
96 RY(7)C4 s(0.00%)p1.00(54.75%)d0.83(45.25%) 0.000278670 - 1.388153843 Hartree
97 RY(8)C4 s(10.49%)p0.59(6.16%)d7.94(83.34%) 0.000073408 - 2.693495903 Hartree
98 RY(9)C4 s(84.69%)p0.01(0.46%)d0.18(14.85%) 0.000054314 - 4.123518527 Hartree
99 RY(10)C4 s(5.13%)p0.04(0.21%)d18.47(94.67%) 0.000008786 - 2.578583402 Hartree
100 RY(1)C5 s(0.34%)p99.99(96.47%)d9.35(3.19%) 0.006285257 - 1.401479101 Hartree
101 RY(2)C5 s(1.25%)p74.61(93.61%)d4.09(5.13%) 0.002831749 - 1.506900562 Hartree
102 RY(3)C5 s(95.48%)p0.02(1.82%)d0.03(2.70%) 0.001345452 - 1.246222298 Hartree
103 RY(4)C5 s(0.00%)p1.00(6.85%)d13.60(93.15%) 0.000753576 - 2.020461213 Hartree
104 RY(5)C5 s(2.69%)p0.50(1.35%)d35.69(95.96%) 0.000327901 - 2.579320995 Hartree
105 RY(6)C5 s(0.00%)p1.00(38.43%)d1.60(61.57%) 0.000301544 - 1.573366686 Hartree
106 RY(7)C5 s(0.00%)p1.00(54.75%)d0.83(45.25%) 0.000278670 - 1.388153843 Hartree
107 RY(8)C5 s(10.49%)p0.59(6.16%)d7.94(83.34%) 0.000073408 - 2.693495903 Hartree
108 RY(9)C5 s(84.69%)p0.01(0.46%)d0.18(14.85%) 0.000054314 - 4.123518527 Hartree
109 RY(10)C5 s(5.13%)p0.04(0.21%)d18.47(94.67%) 0.000008786 - 2.578583402 Hartree
110 RY(1)C6 s(0.78%)p99.99(91.86%)d9.45(7.36%) 0.005075851 - 1.431029744 Hartree
111 RY(2)C6 s(0.09%)p99.99(98.79%)d12.34(1.12%) 0.002844583 - 0.836640685 Hartree
112 RY(3)C6 s(0.00%)p1.00(93.69%)d0.07(6.31%) 0.000724474 - 0.813379111 Hartree
113 RY(4)C6 s(0.00%)p1.00(3.18%)d30.46(96.82%) 0.000565024 - 2.035747095 Hartree
114 RY(5)C6 s(97.27%)p0.00(0.33%)d0.02(2.40%) 0.000314149 - 1.339330851 Hartree
115 RY(6)C6 s(0.68%)p2.08(1.42%)d99.99(97.90%) 0.000094655 - 2.507506732 Hartree
116 RY(7)C6 s(98.11%)p0.00(0.17%)d0.02(1.72%) 0.000043478 - 4.183234583 Hartree
117 RY(8)C6 s(2.66%)p2.62(6.97%)d34.03(90.38%) 0.000020906 - 2.305742967 Hartree
118 RY(9)C6 s(0.00%)p1.00(3.17%)d30.54(96.83%) 0.000017262 - 1.927618134 Hartree
119 RY(10)C6 s(0.48%)p1.25(0.60%)d99.99(98.92%) 0.000004142 - 2.474773392 Hartree
120 RY(1)H7 s(100.00%) 0.002194272 - 0.698081222 Hartree
121 RY(1)C8 s(12.15%)p7.21(87.63%)d0.02(0.22%) 0.015672252 - 0.986971736 Hartree
122 RY(2)C8 s(4.15%)p18.93(78.59%)d4.16(17.26%) 0.010612677 - 1.268709354 Hartree
123 RY(3)C8 s(0.00%)p1.00(0.35%)d99.99(99.65%) 0.004104423 - 2.319894798 Hartree
124 RY(4)C8 s(39.71%)p0.15(5.77%)d1.37(54.52%) 0.003001306 - 2.087942421 Hartree
125 RY(5)C8 s(11.71%)p1.68(19.72%)d5.85(68.57%) 0.001884481 - 2.259243588 Hartree
126 RY(6)C8 s(0.00%)p1.00(42.11%)d1.37(57.89%) 0.000661665 - 1.536198726 Hartree
127 RY(7)C8 s(65.21%)p0.03(1.76%)d0.51(33.04%) 0.000162874 - 2.609592577 Hartree
128 RY(8)C8 s(56.74%)p0.11(6.46%)d0.65(36.80%) 0.000154943 - 3.309532378 Hartree
129 RY(9)C8 s(0.00%)p1.00(57.76%)d0.73(42.24%) 0.000099113 - 1.354525826 Hartree
130 RY(10)C8 s(10.63%)p0.01(0.10%)d8.40(89.27%) 0.000004164 - 2.522868321 Hartree
131 RY(1)O9 s(1.18%)p82.72(97.26%)d1.33(1.56%) 0.001524045 - 1.326471015 Hartree
132 RY(2)O9 s(0.00%)p1.00(98.84%)d0.01(1.16%) 0.001244915 - 1.201851847 Hartree
133 RY(3)O9 s(76.87%)p0.28(21.27%)d0.02(1.86%) 0.000563680 - 2.702952922 Hartree
134 RY(4)O9 s(54.38%)p0.29(15.95%)d0.55(29.66%) 0.000086222 - 2.627763437 Hartree
135 RY(5)O9 s(13.17%)p3.94(51.83%)d2.66(35.00%) 0.000031528 - 1.750936312 Hartree
136 RY(6)O9 s(0.00%)p1.00(0.31%)d99.99(99.69%) 0.000012015 - 2.013569705 Hartree
137 RY(7)O9 s(13.40%)p0.67(9.00%)d5.79(77.60%) 0.000011761 - 2.670132060 Hartree
138 RY(8)O9 s(28.23%)p0.12(3.53%)d2.42(68.24%) 0.000006276 - 2.634151261 Hartree
139 RY(9)O9 s(0.00%)p1.00(1.07%)d92.10(98.93%) 0.000001933 - 2.199606310 Hartree
140 RY(10)O9 s(12.79%)p0.13(1.61%)d6.69(85.60%) 0.000001694 - 2.521393804 Hartree
141 RY(1)N10 s(0.68%)p99.99(93.07%)d9.14(6.25%) 0.001691219 - 1.077072971 Hartree
142 RY(2)N10 s(0.00%)p1.00(98.79%)d0.01(1.21%) 0.001350840 - 1.365787545 Hartree
143 RY(3)N10 s(0.00%)p1.00(99.73%)d0.00(0.27%) 0.001175727 - 1.038016262 Hartree
144 RY(4)N10 s(92.45%)p0.02(1.40%)d0.07(6.15%) 0.000869954 - 2.083886601 Hartree
145 RY(5)N10 s(0.00%)p1.00(1.47%)d67.25(98.53%) 0.000200288 - 2.779014454 Hartree
146 RY(6)N10 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000141838 - 2.115572561 Hartree
147 RY(7)N10 s(4.57%)p0.73(3.33%)d20.16(92.10%) 0.000047239 - 2.231176760 Hartree
148 RY(8)N10 s(0.00%)p1.00(0.53%)d99.99(99.47%) 0.000045196 - 2.043174854 Hartree
149 RY(9)N10 s(99.52%)p0.00(0.38%)d0.00(0.10%) 0.000005471 - 4.233168518 Hartree
150 RY(10)N10 s(2.83%)p0.72(2.03%)d33.66(95.14%) 0.000001420 - 2.496508575 Hartree
151 RY(1)C11 s(12.15%)p7.21(87.63%)d0.02(0.22%) 0.015672252 - 0.986971736 Hartree
152 RY(2)C11 s(4.15%)p18.93(78.59%)d4.16(17.26%) 0.010612677 - 1.268709354 Hartree
153 RY(3)C11 s(0.00%)p1.00(0.35%)d99.99(99.65%) 0.004104423 - 2.319894798 Hartree
154 RY(4)C11 s(39.71%)p0.15(5.77%)d1.37(54.52%) 0.003001306 - 2.087942421 Hartree
155 RY(5)C11 s(11.71%)p1.68(19.72%)d5.85(68.57%) 0.001884481 - 2.259243588 Hartree
156 RY(6)C11 s(0.00%)p1.00(42.11%)d1.37(57.89%) 0.000661665 - 1.536198726 Hartree
157 RY(7)C11 s(65.21%)p0.03(1.76%)d0.51(33.04%) 0.000162874 - 2.609592572 Hartree
158 RY(8)C11 s(56.74%)p0.11(6.46%)d0.65(36.80%) 0.000154943 - 3.309532383 Hartree
159 RY(9)C11 s(0.00%)p1.00(57.76%)d0.73(42.24%) 0.000099113 - 1.354525826 Hartree
160 RY(10)C11 s(10.63%)p0.01(0.10%)d8.40(89.27%) 0.000004164 - 2.522868321 Hartree
161 RY(1)O12 s(1.18%)p82.72(97.26%)d1.33(1.56%) 0.001524045 - 1.326471015 Hartree
162 RY(2)O12 s(0.00%)p1.00(98.84%)d0.01(1.16%) 0.001244915 - 1.201851847 Hartree
163 RY(3)O12 s(76.87%)p0.28(21.27%)d0.02(1.86%) 0.000563680 - 2.702952922 Hartree
164 RY(4)O12 s(54.38%)p0.29(15.95%)d0.55(29.66%) 0.000086222 - 2.627763437 Hartree
165 RY(5)O12 s(13.17%)p3.94(51.83%)d2.66(35.00%) 0.000031528 - 1.750936312 Hartree
166 RY(6)O12 s(0.00%)p1.00(0.31%)d99.99(99.69%) 0.000012015 - 2.013569705 Hartree
167 RY(7)O12 s(13.40%)p0.67(9.00%)d5.79(77.60%) 0.000011761 - 2.670132059 Hartree
168 RY(8)O12 s(28.23%)p0.12(3.53%)d2.42(68.24%) 0.000006276 - 2.634151260 Hartree
169 RY(9)O12 s(0.00%)p1.00(1.07%)d92.10(98.93%) 0.000001933 - 2.199606310 Hartree
170 RY(10)O12 s(12.79%)p0.13(1.61%)d6.69(85.60%) 0.000001694 - 2.521393805 Hartree
171 RY(1)H13 s(100.00%) 0.002194272 - 0.698081222 Hartree
172 RY(1)H14 s(100.00%) 0.001032091 - 0.684105387 Hartree
173 RY(1)H15 s(100.00%) 0.001032091 - 0.684105387 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999996436 - -10.070298599 Hartree
2 CR(1)C2 2 1.999996436 - -10.070298599 Hartree
3 CR(1)C3 3 1.999996301 - -10.062571529 Hartree
4 CR(1)C4 4 1.999996561 - -10.043029562 Hartree
5 CR(1)C5 5 1.999996561 - -10.043029562 Hartree
6 CR(1)C6 6 1.999996301 - -10.062571529 Hartree
7 CR(1)C8 7 1.999995999 - -10.100572507 Hartree
8 CR(1)O9 8 1.999997891 - -18.939177805 Hartree
9 CR(1)N10 9 1.999998360 - -14.113708683 Hartree
10 CR(1)C11 10 1.999995999 - -10.100572507 Hartree
11 CR(1)O12 11 1.999997891 - -18.939177805 Hartree
12 LP(1)O9 12 1.978336802 - -0.362420207 Hartree
13 LP(2)O9 13 1.879618566 - -0.063360397 Hartree
14 LP(1)N10 14 1.914164751 - -0.116775994 Hartree
15 LP(2)N10 15 1.371301420 - 0.017197748 Hartree
16 LP(1)O12 16 1.978336802 - -0.362420207 Hartree
17 LP(2)O12 17 1.879618566 - -0.063360397 Hartree
18 BD(1)C1-C2 18, 19 1.981876860 - -0.458517728 Hartree
19 BD(2)C1-C2 20, 21 1.708587205 - -0.123737524 Hartree
20 BD(1)C1-C6 22, 23 1.980253195 - -0.450402209 Hartree
21 BD(1)C1-H15 24, 25 1.984739416 - -0.367545030 Hartree
22 BD(1)C2-C3 26, 27 1.980253195 - -0.450402209 Hartree
23 BD(1)C2-H14 28, 29 1.984739416 - -0.367545030 Hartree
24 BD(1)C3-C4 30, 31 1.978852956 - -0.451599600 Hartree
25 BD(2)C3-C4 32, 33 1.642037488 - -0.106607541 Hartree
26 BD(1)C3-H13 34, 35 1.983674816 - -0.353998337 Hartree
27 BD(1)C4-C5 36, 37 1.967192401 - -0.428962159 Hartree
28 BD(1)C4-C11 38, 39 1.977823678 - -0.379342089 Hartree
29 BD(1)C5-C6 40, 41 1.978852956 - -0.451599600 Hartree
30 BD(2)C5-C6 42, 43 1.642037488 - -0.106607541 Hartree
31 BD(1)C5-C8 44, 45 1.977823678 - -0.379342089 Hartree
32 BD(1)C6-H7 46, 47 1.983674816 - -0.353998337 Hartree
33 BD(1)C8-O9 48, 49 1.996210503 - -0.697103671 Hartree
34 BD(2)C8-O9 50, 51 1.966920058 - -0.176288262 Hartree
35 BD(1)C8-N10 52, 53 1.983395351 - -0.493899293 Hartree
36 BD(1)N10-C11 54, 55 1.983395351 - -0.493899293 Hartree
37 BD(1)C11-O12 56, 57 1.996210503 - -0.697103671 Hartree
38 BD(2)C11-O12 58, 59 1.966920058 - -0.176288262 Hartree
39 BD*(1)C1-C2 0.014861190 - 0.699658789 Hartree
40 BD*(2)C1-C2 0.360623943 β 0.154367475 Hartree
41 BD*(1)C1-C6 0.014268193 β 0.698981178 Hartree
42 BD*(1)C1-H15 0.012842769 β 0.581220708 Hartree
43 BD*(1)C2-C3 0.014268193 β 0.698981178 Hartree
44 BD*(1)C2-H14 0.012842769 β 0.581220708 Hartree
45 BD*(1)C3-C4 0.022125777 β 0.746018958 Hartree
46 BD*(2)C3-C4 0.320216842 β 0.184304785 Hartree
47 BD*(1)C3-H13 0.017189945 β 0.600535050 Hartree
48 BD*(1)C4-C5 0.023242433 β 0.744311597 Hartree
49 BD*(1)C4-C11 0.098186548 β 0.570915403 Hartree
50 BD*(1)C5-C6 0.022125777 β 0.746018958 Hartree
51 BD*(2)C5-C6 0.320216842 β 0.184304785 Hartree
52 BD*(1)C5-C8 0.098186548 β 0.570915403 Hartree
53 BD*(1)C6-H7 0.017189945 β 0.600535050 Hartree
54 BD*(1)C8-O9 0.020126617 β 0.767593095 Hartree
55 BD*(2)C8-O9 0.339877381 β 0.194057183 Hartree
56 BD*(1)C8-N10 0.056384798 β 0.683870766 Hartree
57 BD*(1)N10-C11 0.056384798 β 0.683870766 Hartree
58 BD*(1)C11-O12 0.020126617 β 0.767593095 Hartree
59 BD*(2)C11-O12 0.339877381 β 0.194057183 Hartree
60 RY(1)C1 60 0.004428100 β 1.395834616 Hartree
61 RY(2)C1 61 0.002149981 β 0.833386240 Hartree
62 RY(3)C1 62 0.000723448 β 1.919155038 Hartree
63 RY(4)C1 63 0.000520870 β 0.968573594 Hartree
64 RY(5)C1 64 0.000214771 β 1.136224538 Hartree
65 RY(6)C1 65 0.000123924 β 2.455058739 Hartree
66 RY(7)C1 66 0.000042946 β 4.346626475 Hartree
67 RY(8)C1 67 0.000005450 β 2.258982730 Hartree
68 RY(9)C1 68 0.000001598 β 2.463886368 Hartree
69 RY(10)C1 69 0.000001634 β 1.834792166 Hartree
70 RY(1)C2 70 0.004428100 β 1.395834616 Hartree
71 RY(2)C2 71 0.002149981 β 0.833386240 Hartree
72 RY(3)C2 72 0.000723448 β 1.919155038 Hartree
73 RY(4)C2 73 0.000520870 β 0.968573594 Hartree
74 RY(5)C2 74 0.000214771 β 1.136224538 Hartree
75 RY(6)C2 75 0.000123924 β 2.455058739 Hartree
76 RY(7)C2 76 0.000042946 β 4.346626475 Hartree
77 RY(8)C2 77 0.000005450 β 2.258982730 Hartree
78 RY(9)C2 78 0.000001598 β 2.463886368 Hartree
79 RY(10)C2 79 0.000001634 β 1.834792166 Hartree
80 RY(1)C3 80 0.005075851 β 1.431029744 Hartree
81 RY(2)C3 81 0.002844583 β 0.836640685 Hartree
82 RY(3)C3 82 0.000724474 β 0.813379111 Hartree
83 RY(4)C3 83 0.000565024 β 2.035747095 Hartree
84 RY(5)C3 84 0.000314149 β 1.339330851 Hartree
85 RY(6)C3 85 0.000094655 β 2.507506732 Hartree
86 RY(7)C3 86 0.000043478 β 4.183234584 Hartree
87 RY(8)C3 87 0.000020906 β 2.305742966 Hartree
88 RY(9)C3 88 0.000017262 β 1.927618134 Hartree
89 RY(10)C3 89 0.000004142 β 2.474773392 Hartree
90 RY(1)C4 90 0.006285257 β 1.401479101 Hartree
91 RY(2)C4 91 0.002831749 β 1.506900562 Hartree
92 RY(3)C4 92 0.001345452 β 1.246222298 Hartree
93 RY(4)C4 93 0.000753576 β 2.020461213 Hartree
94 RY(5)C4 94 0.000327901 β 2.579320995 Hartree
95 RY(6)C4 95 0.000301544 β 1.573366687 Hartree
96 RY(7)C4 96 0.000278670 β 1.388153843 Hartree
97 RY(8)C4 97 0.000073408 β 2.693495903 Hartree
98 RY(9)C4 98 0.000054314 β 4.123518527 Hartree
99 RY(10)C4 99 0.000008786 β 2.578583402 Hartree
100 RY(1)C5 100 0.006285257 β 1.401479101 Hartree
101 RY(2)C5 101 0.002831749 β 1.506900562 Hartree
102 RY(3)C5 102 0.001345452 β 1.246222298 Hartree
103 RY(4)C5 103 0.000753576 β 2.020461213 Hartree
104 RY(5)C5 104 0.000327901 β 2.579320995 Hartree
105 RY(6)C5 105 0.000301544 β 1.573366686 Hartree
106 RY(7)C5 106 0.000278670 β 1.388153843 Hartree
107 RY(8)C5 107 0.000073408 β 2.693495903 Hartree
108 RY(9)C5 108 0.000054314 β 4.123518527 Hartree
109 RY(10)C5 109 0.000008786 β 2.578583402 Hartree
110 RY(1)C6 110 0.005075851 β 1.431029744 Hartree
111 RY(2)C6 111 0.002844583 β 0.836640685 Hartree
112 RY(3)C6 112 0.000724474 β 0.813379111 Hartree
113 RY(4)C6 113 0.000565024 β 2.035747095 Hartree
114 RY(5)C6 114 0.000314149 β 1.339330851 Hartree
115 RY(6)C6 115 0.000094655 β 2.507506732 Hartree
116 RY(7)C6 116 0.000043478 β 4.183234583 Hartree
117 RY(8)C6 117 0.000020906 β 2.305742967 Hartree
118 RY(9)C6 118 0.000017262 β 1.927618134 Hartree
119 RY(10)C6 119 0.000004142 β 2.474773392 Hartree
120 RY(1)H7 120 0.002194272 β 0.698081222 Hartree
121 RY(1)C8 121 0.015672252 β 0.986971736 Hartree
122 RY(2)C8 122 0.010612677 β 1.268709354 Hartree
123 RY(3)C8 123 0.004104423 β 2.319894798 Hartree
124 RY(4)C8 124 0.003001306 β 2.087942421 Hartree
125 RY(5)C8 125 0.001884481 β 2.259243588 Hartree
126 RY(6)C8 126 0.000661665 β 1.536198726 Hartree
127 RY(7)C8 127 0.000162874 β 2.609592577 Hartree
128 RY(8)C8 128 0.000154943 β 3.309532378 Hartree
129 RY(9)C8 129 0.000099113 β 1.354525826 Hartree
130 RY(10)C8 130 0.000004164 β 2.522868321 Hartree
131 RY(1)O9 131 0.001524045 β 1.326471015 Hartree
132 RY(2)O9 132 0.001244915 β 1.201851847 Hartree
133 RY(3)O9 133 0.000563680 β 2.702952922 Hartree
134 RY(4)O9 134 0.000086222 β 2.627763437 Hartree
135 RY(5)O9 135 0.000031528 β 1.750936312 Hartree
136 RY(6)O9 136 0.000012015 β 2.013569705 Hartree
137 RY(7)O9 137 0.000011761 β 2.670132060 Hartree
138 RY(8)O9 138 0.000006276 β 2.634151261 Hartree
139 RY(9)O9 139 0.000001933 β 2.199606310 Hartree
140 RY(10)O9 140 0.000001694 β 2.521393804 Hartree
141 RY(1)N10 141 0.001691219 β 1.077072971 Hartree
142 RY(2)N10 142 0.001350840 β 1.365787545 Hartree
143 RY(3)N10 143 0.001175727 β 1.038016262 Hartree
144 RY(4)N10 144 0.000869954 β 2.083886601 Hartree
145 RY(5)N10 145 0.000200288 β 2.779014454 Hartree
146 RY(6)N10 146 0.000141838 β 2.115572561 Hartree
147 RY(7)N10 147 0.000047239 β 2.231176760 Hartree
148 RY(8)N10 148 0.000045196 β 2.043174854 Hartree
149 RY(9)N10 149 0.000005471 β 4.233168518 Hartree
150 RY(10)N10 150 0.000001420 β 2.496508575 Hartree
151 RY(1)C11 151 0.015672252 β 0.986971736 Hartree
152 RY(2)C11 152 0.010612677 β 1.268709354 Hartree
153 RY(3)C11 153 0.004104423 β 2.319894798 Hartree
154 RY(4)C11 154 0.003001306 β 2.087942421 Hartree
155 RY(5)C11 155 0.001884481 β 2.259243588 Hartree
156 RY(6)C11 156 0.000661665 β 1.536198726 Hartree
157 RY(7)C11 157 0.000162874 β 2.609592572 Hartree
158 RY(8)C11 158 0.000154943 β 3.309532383 Hartree
159 RY(9)C11 159 0.000099113 β 1.354525826 Hartree
160 RY(10)C11 160 0.000004164 β 2.522868321 Hartree
161 RY(1)O12 161 0.001524045 β 1.326471015 Hartree
162 RY(2)O12 162 0.001244915 β 1.201851847 Hartree
163 RY(3)O12 163 0.000563680 β 2.702952922 Hartree
164 RY(4)O12 164 0.000086222 β 2.627763437 Hartree
165 RY(5)O12 165 0.000031528 β 1.750936312 Hartree
166 RY(6)O12 166 0.000012015 β 2.013569705 Hartree
167 RY(7)O12 167 0.000011761 β 2.670132059 Hartree
168 RY(8)O12 168 0.000006276 β 2.634151260 Hartree
169 RY(9)O12 169 0.000001933 β 2.199606310 Hartree
170 RY(10)O12 170 0.000001694 β 2.521393805 Hartree
171 RY(1)H13 171 0.002194272 β 0.698081222 Hartree
172 RY(1)H14 172 0.001032091 β 0.684105387 Hartree
173 RY(1)H15 173 0.001032091 β 0.684105387 Hartree

Quote

THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE