WebMO Job Summary

535901: 4-(4-methoxyphenyl)morpholine rerun check, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C11H15NO2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -633.361440947 Hartree
Dipole Moment 1.4027 Debye
Server batch (548954)
CPU time 356.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.9894089 0.06635953797
b 0.3232914 0.01078384033
c 0.3023044 0.01008378937

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.16879 Ha
2 - 2 - -19.14621 Ha
3 - 2 - -14.33949 Ha
4 - 2 - -10.23609 Ha
5 - 2 - -10.234 Ha
6 - 2 - -10.22988 Ha
7 - 2 - -10.22922 Ha
8 - 2 - -10.21774 Ha
9 - 2 - -10.21538 Ha
10 - 2 - -10.2144 Ha
11 - 2 - -10.18354 Ha
12 - 2 - -10.18195 Ha
13 - 2 - -10.18144 Ha
14 - 2 - -10.17925 Ha
15 - 2 - -1.05401 Ha
16 - 2 - -1.03274 Ha
17 - 2 - -0.93329 Ha
18 - 2 - -0.83725 Ha
19 - 2 - -0.77333 Ha
20 - 2 - -0.75232 Ha
21 - 2 - -0.73974 Ha
22 - 2 - -0.70454 Ha
23 - 2 - -0.66535 Ha
24 - 2 - -0.6568 Ha
25 - 2 - -0.60585 Ha
26 - 2 - -0.59755 Ha
27 - 2 - -0.5612 Ha
28 - 2 - -0.5317 Ha
29 - 2 - -0.51001 Ha
30 - 2 - -0.48414 Ha
31 - 2 - -0.47503 Ha
32 - 2 - -0.47074 Ha
33 - 2 - -0.46384 Ha
34 - 2 - -0.46154 Ha
35 - 2 - -0.4481 Ha
36 - 2 - -0.43947 Ha
37 - 2 - -0.4212 Ha
38 - 2 - -0.41401 Ha
39 - 2 - -0.40045 Ha
40 - 2 - -0.39491 Ha
41 - 2 - -0.38382 Ha
42 - 2 - -0.36998 Ha
43 - 2 - -0.36732 Ha
44 - 2 - -0.35982 Ha
45 - 2 - -0.34591 Ha
46 - 2 - -0.32521 Ha
47 - 2 - -0.31835 Ha
48 - 2 - -0.30941 Ha
49 - 2 - -0.27199 Ha
50 - 2 - -0.24508 Ha
51 - 2 - -0.23912 Ha
52 - 2 - -0.17547 Ha
53 - 0 - 0.00238 Ha
54 - 0 - 0.02697 Ha
55 - 0 - 0.08847 Ha
56 - 0 - 0.10383 Ha
57 - 0 - 0.11089 Ha
58 - 0 - 0.11285 Ha
59 - 0 - 0.12011 Ha
60 - 0 - 0.12926 Ha
61 - 0 - 0.14109 Ha
62 - 0 - 0.14632 Ha
63 - 0 - 0.1497 Ha
64 - 0 - 0.15595 Ha
65 - 0 - 0.15867 Ha
66 - 0 - 0.16556 Ha
67 - 0 - 0.16962 Ha
68 - 0 - 0.1741 Ha
69 - 0 - 0.18029 Ha
70 - 0 - 0.18759 Ha
71 - 0 - 0.1974 Ha
72 - 0 - 0.21178 Ha
73 - 0 - 0.22955 Ha
74 - 0 - 0.24041 Ha
75 - 0 - 0.24684 Ha
76 - 0 - 0.26015 Ha
77 - 0 - 0.26176 Ha
78 - 0 - 0.27082 Ha
79 - 0 - 0.28466 Ha
80 - 0 - 0.34288 Ha
81 - 0 - 0.35175 Ha
82 - 0 - 0.37359 Ha
83 - 0 - 0.38112 Ha
84 - 0 - 0.47872 Ha
85 - 0 - 0.48978 Ha
86 - 0 - 0.50959 Ha
87 - 0 - 0.52324 Ha
88 - 0 - 0.53235 Ha
89 - 0 - 0.54436 Ha
90 - 0 - 0.5534 Ha
91 - 0 - 0.55757 Ha
92 - 0 - 0.56241 Ha
93 - 0 - 0.56536 Ha
94 - 0 - 0.56912 Ha
95 - 0 - 0.5777 Ha
96 - 0 - 0.58583 Ha
97 - 0 - 0.58968 Ha
98 - 0 - 0.59824 Ha
99 - 0 - 0.61134 Ha
100 - 0 - 0.61978 Ha
101 - 0 - 0.62048 Ha
102 - 0 - 0.63582 Ha
103 - 0 - 0.63731 Ha
104 - 0 - 0.65702 Ha
105 - 0 - 0.66967 Ha
106 - 0 - 0.68525 Ha
107 - 0 - 0.72439 Ha
108 - 0 - 0.74128 Ha
109 - 0 - 0.75245 Ha
110 - 0 - 0.77278 Ha
111 - 0 - 0.7848 Ha
112 - 0 - 0.79839 Ha
113 - 0 - 0.82424 Ha
114 - 0 - 0.83083 Ha
115 - 0 - 0.83786 Ha
116 - 0 - 0.84991 Ha
117 - 0 - 0.85248 Ha
118 - 0 - 0.85764 Ha
119 - 0 - 0.86543 Ha
120 - 0 - 0.86835 Ha
121 - 0 - 0.88395 Ha
122 - 0 - 0.89209 Ha
123 - 0 - 0.90415 Ha
124 - 0 - 0.91333 Ha
125 - 0 - 0.92873 Ha
126 - 0 - 0.93437 Ha
127 - 0 - 0.93765 Ha
128 - 0 - 0.95012 Ha
129 - 0 - 0.96007 Ha
130 - 0 - 0.96509 Ha
131 - 0 - 0.97343 Ha
132 - 0 - 1.00061 Ha
133 - 0 - 1.03122 Ha
134 - 0 - 1.03957 Ha
135 - 0 - 1.04845 Ha
136 - 0 - 1.05569 Ha
137 - 0 - 1.09515 Ha
138 - 0 - 1.12655 Ha
139 - 0 - 1.14667 Ha
140 - 0 - 1.17193 Ha
141 - 0 - 1.17914 Ha
142 - 0 - 1.19536 Ha
143 - 0 - 1.223 Ha
144 - 0 - 1.22789 Ha
145 - 0 - 1.27627 Ha
146 - 0 - 1.30175 Ha
147 - 0 - 1.32213 Ha
148 - 0 - 1.35049 Ha
149 - 0 - 1.36879 Ha
150 - 0 - 1.38278 Ha
151 - 0 - 1.40306 Ha
152 - 0 - 1.43146 Ha
153 - 0 - 1.43777 Ha
154 - 0 - 1.46702 Ha
155 - 0 - 1.47356 Ha
156 - 0 - 1.47658 Ha
157 - 0 - 1.50984 Ha
158 - 0 - 1.52679 Ha
159 - 0 - 1.53501 Ha
160 - 0 - 1.5633 Ha
161 - 0 - 1.61145 Ha
162 - 0 - 1.62683 Ha
163 - 0 - 1.64622 Ha
164 - 0 - 1.69747 Ha
165 - 0 - 1.70434 Ha
166 - 0 - 1.76908 Ha
167 - 0 - 1.81108 Ha
168 - 0 - 1.83413 Ha
169 - 0 - 1.83663 Ha
170 - 0 - 1.84231 Ha
171 - 0 - 1.85218 Ha
172 - 0 - 1.87194 Ha
173 - 0 - 1.89943 Ha
174 - 0 - 1.91345 Ha
175 - 0 - 1.94717 Ha
176 - 0 - 1.97305 Ha
177 - 0 - 1.98338 Ha
178 - 0 - 1.99021 Ha
179 - 0 - 1.9966 Ha
180 - 0 - 2.01699 Ha
181 - 0 - 2.0403 Ha
182 - 0 - 2.0521 Ha
183 - 0 - 2.05362 Ha
184 - 0 - 2.08192 Ha
185 - 0 - 2.09077 Ha
186 - 0 - 2.10367 Ha
187 - 0 - 2.11333 Ha
188 - 0 - 2.12028 Ha
189 - 0 - 2.12695 Ha
190 - 0 - 2.15283 Ha
191 - 0 - 2.15715 Ha
192 - 0 - 2.16748 Ha
193 - 0 - 2.23843 Ha
194 - 0 - 2.2515 Ha
195 - 0 - 2.25954 Ha
196 - 0 - 2.2843 Ha
197 - 0 - 2.29936 Ha
198 - 0 - 2.31898 Ha
199 - 0 - 2.33517 Ha
200 - 0 - 2.36278 Ha
201 - 0 - 2.36649 Ha
202 - 0 - 2.4051 Ha
203 - 0 - 2.42759 Ha
204 - 0 - 2.43545 Ha
205 - 0 - 2.47414 Ha
206 - 0 - 2.5052 Ha
207 - 0 - 2.53634 Ha
208 - 0 - 2.5574 Ha
209 - 0 - 2.596 Ha
210 - 0 - 2.61604 Ha
211 - 0 - 2.63247 Ha
212 - 0 - 2.65504 Ha
213 - 0 - 2.69467 Ha
214 - 0 - 2.7128 Ha
215 - 0 - 2.73512 Ha
216 - 0 - 2.73882 Ha
217 - 0 - 2.76849 Ha
218 - 0 - 2.78284 Ha
219 - 0 - 2.80609 Ha
220 - 0 - 2.88129 Ha
221 - 0 - 2.93951 Ha
222 - 0 - 2.94247 Ha
223 - 0 - 2.99887 Ha
224 - 0 - 3.0595 Ha
225 - 0 - 3.22423 Ha
226 - 0 - 3.43593 Ha
227 - 0 - 3.92737 Ha
228 - 0 - 4.06371 Ha
229 - 0 - 4.11575 Ha
230 - 0 - 4.12186 Ha
231 - 0 - 4.12454 Ha
232 - 0 - 4.20287 Ha
233 - 0 - 4.23738 Ha
234 - 0 - 4.32508 Ha
235 - 0 - 4.36055 Ha
236 - 0 - 4.40457 Ha
237 - 0 - 4.46722 Ha
238 - 0 - 4.51324 Ha
239 - 0 - 4.55566 Ha
240 - 0 - 4.78746 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.29334  
2 N -0.48208  
3 C 0.14201  
4 C -0.25018  
5 C -0.30318  
6 C 0.29086  
7 C -0.25598  
8 C -0.26883  
9 H 0.23048  
10 H 0.24476  
11 O -0.52551  
12 C -0.31488  
13 H 0.22647  
14 H 0.19940  
15 H 0.19885  
16 H 0.23686  
17 H 0.23307  
18 C -0.28335  
19 C -0.12344  
20 O -0.58056  
21 C -0.12293  
22 H 0.22859  
23 H 0.19721  
24 H 0.22858  
25 H 0.19942  
26 H 0.22996  
27 H 0.24023  
28 H 0.23510  
29 H 0.24241  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) 1.999339130 - -10.084636123 Hartree
2 C1 Val(2S) 1.020595077 - -0.234546605 Hartree
3 C1 Ryd(3S) 0.001131404 - 1.438851730 Hartree
4 C1 Ryd(4S) 0.000036824 - 4.294224711 Hartree
5 C1 Val(2p) 1.084800097 - -0.081977725 Hartree
6 C1 Ryd(3p) 0.004850273 - 0.820975910 Hartree
7 C1 Val(2p) 1.041183452 - -0.071494844 Hartree
8 C1 Ryd(3p) 0.003886401 - 0.744896328 Hartree
9 C1 Val(2p) 1.130490347 - -0.088372003 Hartree
10 C1 Ryd(3p) 0.001878710 - 0.661770252 Hartree
11 C1 Ryd(3d) 0.001474147 - 2.250243429 Hartree
12 C1 Ryd(3d) 0.001382522 - 2.220351732 Hartree
13 C1 Ryd(3d) 0.001032856 - 2.053635684 Hartree
14 C1 Ryd(3d) 0.000560049 - 2.039739294 Hartree
15 C1 Ryd(3d) 0.000695941 - 2.085408047 Hartree
16 N2 Cor(1S) 1.999371783 - -14.167684573 Hartree
17 N2 Val(2S) 1.203049875 - -0.485055201 Hartree
18 N2 Ryd(3S) 0.001148620 - 1.689122982 Hartree
19 N2 Ryd(4S) 0.000027558 - 3.923371213 Hartree
20 N2 Val(2p) 1.259793422 - -0.197203757 Hartree
21 N2 Ryd(3p) 0.001221219 - 1.182707286 Hartree
22 N2 Val(2p) 1.308139976 - -0.198391638 Hartree
23 N2 Ryd(3p) 0.002564353 - 1.260164396 Hartree
24 N2 Val(2p) 1.697542227 - -0.217773151 Hartree
25 N2 Ryd(3p) 0.005594973 - 0.960255402 Hartree
26 N2 Ryd(3d) 0.000698530 - 2.467784023 Hartree
27 N2 Ryd(3d) 0.000855377 - 2.162416005 Hartree
28 N2 Ryd(3d) 0.000689256 - 2.120938678 Hartree
29 N2 Ryd(3d) 0.000538564 - 2.353784581 Hartree
30 N2 Ryd(3d) 0.000841107 - 2.196633979 Hartree
31 C3 Cor(1S) 1.998976659 - -10.071031544 Hartree
32 C3 Val(2S) 0.829111490 - -0.108690158 Hartree
33 C3 Ryd(3S) 0.001026636 - 1.052201766 Hartree
34 C3 Ryd(4S) 0.000078398 - 4.173917259 Hartree
35 C3 Val(2p) 0.910510523 - -0.007017036 Hartree
36 C3 Ryd(3p) 0.004693384 - 1.129746438 Hartree
37 C3 Val(2p) 1.091066316 - -0.043177047 Hartree
38 C3 Ryd(3p) 0.005957863 - 1.031329914 Hartree
39 C3 Val(2p) 1.009565307 - -0.086731603 Hartree
40 C3 Ryd(3p) 0.002437791 - 0.721727132 Hartree
41 C3 Ryd(3d) 0.000900193 - 2.497092481 Hartree
42 C3 Ryd(3d) 0.001475514 - 2.080774951 Hartree
43 C3 Ryd(3d) 0.000583161 - 2.025946753 Hartree
44 C3 Ryd(3d) 0.001061250 - 2.401329894 Hartree
45 C3 Ryd(3d) 0.000548560 - 2.283060613 Hartree
46 C4 Cor(1S) 1.999055188 - -10.032777487 Hartree
47 C4 Val(2S) 0.944882527 - -0.150905340 Hartree
48 C4 Ryd(3S) 0.000864272 - 1.199785889 Hartree
49 C4 Ryd(4S) 0.000053355 - 4.072882142 Hartree
50 C4 Val(2p) 1.071952808 - -0.032183121 Hartree
51 C4 Ryd(3p) 0.004009851 - 0.830524945 Hartree
52 C4 Val(2p) 1.169609139 - -0.046982080 Hartree
53 C4 Ryd(3p) 0.004797733 - 1.074312333 Hartree
54 C4 Val(2p) 1.051283722 - -0.091222410 Hartree
55 C4 Ryd(3p) 0.000939615 - 0.693332733 Hartree
56 C4 Ryd(3d) 0.000681001 - 2.365577916 Hartree
57 C4 Ryd(3d) 0.000564310 - 2.018871187 Hartree
58 C4 Ryd(3d) 0.000414822 - 1.936901608 Hartree
59 C4 Ryd(3d) 0.000648774 - 2.419997569 Hartree
60 C4 Ryd(3d) 0.000418976 - 2.232495392 Hartree
61 C5 Cor(1S) 1.999020370 - -10.035305951 Hartree
62 C5 Val(2S) 0.954305286 - -0.158161041 Hartree
63 C5 Ryd(3S) 0.000653614 - 1.224869413 Hartree
64 C5 Ryd(4S) 0.000056947 - 4.037481264 Hartree
65 C5 Val(2p) 1.123795341 - -0.043837966 Hartree
66 C5 Ryd(3p) 0.003616697 - 0.940643606 Hartree
67 C5 Val(2p) 1.149813314 - -0.048459838 Hartree
68 C5 Ryd(3p) 0.003965706 - 1.023930352 Hartree
69 C5 Val(2p) 1.064132890 - -0.095756495 Hartree
70 C5 Ryd(3p) 0.001037338 - 0.656973589 Hartree
71 C5 Ryd(3d) 0.000833682 - 2.374632265 Hartree
72 C5 Ryd(3d) 0.000465612 - 1.983858416 Hartree
73 C5 Ryd(3d) 0.000448714 - 1.962736119 Hartree
74 C5 Ryd(3d) 0.000533369 - 2.420669414 Hartree
75 C5 Ryd(3d) 0.000503493 - 2.252311180 Hartree
76 C6 Cor(1S) 1.998756593 - -10.097398733 Hartree
77 C6 Val(2S) 0.827459509 - -0.121067364 Hartree
78 C6 Ryd(3S) 0.001281995 - 1.243930408 Hartree
79 C6 Ryd(4S) 0.000119122 - 3.867530669 Hartree
80 C6 Val(2p) 0.782341908 - -0.010014614 Hartree
81 C6 Ryd(3p) 0.006267852 - 0.994919962 Hartree
82 C6 Val(2p) 1.072444874 - -0.033813642 Hartree
83 C6 Ryd(3p) 0.006570807 - 0.943224357 Hartree
84 C6 Val(2p) 1.006321013 - -0.092974807 Hartree
85 C6 Ryd(3p) 0.001397987 - 0.684177015 Hartree
86 C6 Ryd(3d) 0.001461855 - 2.504288399 Hartree
87 C6 Ryd(3d) 0.001902786 - 2.030358527 Hartree
88 C6 Ryd(3d) 0.000633379 - 2.019154332 Hartree
89 C6 Ryd(3d) 0.001508131 - 2.396756900 Hartree
90 C6 Ryd(3d) 0.000669657 - 2.297337252 Hartree
91 C7 Cor(1S) 1.999036174 - -10.030740568 Hartree
92 C7 Val(2S) 0.956299817 - -0.154347794 Hartree
93 C7 Ryd(3S) 0.000871053 - 1.250557807 Hartree
94 C7 Ryd(4S) 0.000050966 - 4.021957816 Hartree
95 C7 Val(2p) 1.076351681 - -0.028514103 Hartree
96 C7 Ryd(3p) 0.004776873 - 0.794898510 Hartree
97 C7 Val(2p) 1.170596051 - -0.046964533 Hartree
98 C7 Ryd(3p) 0.004789561 - 1.078659983 Hartree
99 C7 Val(2p) 1.039363522 - -0.089394304 Hartree
100 C7 Ryd(3p) 0.001059425 - 0.671518622 Hartree
101 C7 Ryd(3d) 0.000774447 - 2.386837878 Hartree
102 C7 Ryd(3d) 0.000558937 - 2.009316805 Hartree
103 C7 Ryd(3d) 0.000453503 - 1.911994005 Hartree
104 C7 Ryd(3d) 0.000569089 - 2.396942752 Hartree
105 C7 Ryd(3d) 0.000424524 - 2.259095757 Hartree
106 C8 Cor(1S) 1.999049204 - -10.033359128 Hartree
107 C8 Val(2S) 0.946736081 - -0.151340519 Hartree
108 C8 Ryd(3S) 0.000609444 - 1.242735547 Hartree
109 C8 Ryd(4S) 0.000053171 - 4.027988169 Hartree
110 C8 Val(2p) 1.119156034 - -0.041306813 Hartree
111 C8 Ryd(3p) 0.003461202 - 0.977948848 Hartree
112 C8 Val(2p) 1.142878828 - -0.040328757 Hartree
113 C8 Ryd(3p) 0.004225509 - 1.014209846 Hartree
114 C8 Val(2p) 1.048991436 - -0.092799072 Hartree
115 C8 Ryd(3p) 0.000920864 - 0.671266172 Hartree
116 C8 Ryd(3d) 0.000840624 - 2.373959895 Hartree
117 C8 Ryd(3d) 0.000477006 - 1.975117673 Hartree
118 C8 Ryd(3d) 0.000398652 - 1.974370357 Hartree
119 C8 Ryd(3d) 0.000552419 - 2.425781921 Hartree
120 C8 Ryd(3d) 0.000475735 - 2.255254675 Hartree
121 H9 Val(1S) 0.768452727 - 0.093444959 Hartree
122 H9 Ryd(2S) 0.001067750 - 0.664318802 Hartree
123 H10 Val(1S) 0.753995704 - 0.104383877 Hartree
124 H10 Ryd(2S) 0.001248092 - 0.585843423 Hartree
125 O11 Cor(1S) 1.999747346 - -18.960350014 Hartree
126 O11 Val(2S) 1.589899591 - -0.850271994 Hartree
127 O11 Ryd(3S) 0.000774180 - 2.101993589 Hartree
128 O11 Ryd(4S) 0.000059141 - 3.619387866 Hartree
129 O11 Val(2p) 1.401240412 - -0.286984469 Hartree
130 O11 Ryd(3p) 0.001120238 - 1.336240522 Hartree
131 O11 Val(2p) 1.686001787 - -0.307106979 Hartree
132 O11 Ryd(3p) 0.002005802 - 1.285932456 Hartree
133 O11 Val(2p) 1.836950330 - -0.295078821 Hartree
134 O11 Ryd(3p) 0.002343699 - 1.071070582 Hartree
135 O11 Ryd(3d) 0.001266218 - 2.493064697 Hartree
136 O11 Ryd(3d) 0.000526762 - 2.090895883 Hartree
137 O11 Ryd(3d) 0.001439847 - 1.939924604 Hartree
138 O11 Ryd(3d) 0.001238861 - 2.455794524 Hartree
139 O11 Ryd(3d) 0.000893041 - 2.236861026 Hartree
140 C12 Cor(1S) 1.999436853 - -10.126448363 Hartree
141 C12 Val(2S) 1.096706949 - -0.273670304 Hartree
142 C12 Ryd(3S) 0.001479631 - 1.150521835 Hartree
143 C12 Ryd(4S) 0.000025684 - 4.188183404 Hartree
144 C12 Val(2p) 1.009635437 - -0.085774207 Hartree
145 C12 Ryd(3p) 0.002251072 - 0.718985104 Hartree
146 C12 Val(2p) 0.971656352 - -0.075416291 Hartree
147 C12 Ryd(3p) 0.003260298 - 0.571093954 Hartree
148 C12 Val(2p) 1.223304137 - -0.095836265 Hartree
149 C12 Ryd(3p) 0.000446208 - 0.603849898 Hartree
150 C12 Ryd(3d) 0.001777957 - 2.179598192 Hartree
151 C12 Ryd(3d) 0.000785532 - 1.832802628 Hartree
152 C12 Ryd(3d) 0.001673534 - 2.126477249 Hartree
153 C12 Ryd(3d) 0.001335114 - 2.024499145 Hartree
154 C12 Ryd(3d) 0.001105510 - 2.097703403 Hartree
155 H13 Val(1S) 0.772984843 - 0.079820235 Hartree
156 H13 Ryd(2S) 0.000549404 - 0.600425833 Hartree
157 H14 Val(1S) 0.798624189 - 0.056498764 Hartree
158 H14 Ryd(2S) 0.001972612 - 0.654588731 Hartree
159 H15 Val(1S) 0.799145637 - 0.055845211 Hartree
160 H15 Ryd(2S) 0.002007813 - 0.655714409 Hartree
161 H16 Val(1S) 0.762255675 - 0.092230314 Hartree
162 H16 Ryd(2S) 0.000888581 - 0.632020236 Hartree
163 H17 Val(1S) 0.765977258 - 0.094674910 Hartree
164 H17 Ryd(2S) 0.000952775 - 0.622419491 Hartree
165 C18 Cor(1S) 1.999317971 - -10.086135823 Hartree
166 C18 Val(2S) 1.023878729 - -0.235697357 Hartree
167 C18 Ryd(3S) 0.001015751 - 1.430197573 Hartree
168 C18 Ryd(4S) 0.000033757 - 4.297215386 Hartree
169 C18 Val(2p) 1.132941070 - -0.087207961 Hartree
170 C18 Ryd(3p) 0.004877486 - 0.821431413 Hartree
171 C18 Val(2p) 1.021452295 - -0.070857527 Hartree
172 C18 Ryd(3p) 0.002177484 - 0.667685005 Hartree
173 C18 Val(2p) 1.089819069 - -0.082405886 Hartree
174 C18 Ryd(3p) 0.002636103 - 0.675999220 Hartree
175 C18 Ryd(3d) 0.001348145 - 2.240358480 Hartree
176 C18 Ryd(3d) 0.001395782 - 2.212417961 Hartree
177 C18 Ryd(3d) 0.000975517 - 2.123861596 Hartree
178 C18 Ryd(3d) 0.000539213 - 2.019418895 Hartree
179 C18 Ryd(3d) 0.000943031 - 2.056194817 Hartree
180 C19 Cor(1S) 1.999266353 - -10.110923894 Hartree
181 C19 Val(2S) 1.029288392 - -0.243563255 Hartree
182 C19 Ryd(3S) 0.001701670 - 1.339328810 Hartree
183 C19 Ryd(4S) 0.000050667 - 4.286228493 Hartree
184 C19 Val(2p) 1.025323516 - -0.071085504 Hartree
185 C19 Ryd(3p) 0.005997459 - 0.729568167 Hartree
186 C19 Val(2p) 0.950722047 - -0.069503814 Hartree
187 C19 Ryd(3p) 0.003689750 - 0.755126782 Hartree
188 C19 Val(2p) 1.099426291 - -0.078460150 Hartree
189 C19 Ryd(3p) 0.001073983 - 0.606479529 Hartree
190 C19 Ryd(3d) 0.002060287 - 2.246288130 Hartree
191 C19 Ryd(3d) 0.001607094 - 2.220723546 Hartree
192 C19 Ryd(3d) 0.001249761 - 2.042527577 Hartree
193 C19 Ryd(3d) 0.001112069 - 1.974262760 Hartree
194 C19 Ryd(3d) 0.000874705 - 2.081767037 Hartree
195 O20 Cor(1S) 1.999814904 - -18.940388106 Hartree
196 O20 Val(2S) 1.625632888 - -0.851746530 Hartree
197 O20 Ryd(3S) 0.001139300 - 1.565087461 Hartree
198 O20 Ryd(4S) 0.000026691 - 3.815604224 Hartree
199 O20 Val(2p) 1.684619792 - -0.293591792 Hartree
200 O20 Ryd(3p) 0.001852957 - 1.144262761 Hartree
201 O20 Val(2p) 1.407375087 - -0.260520135 Hartree
202 O20 Ryd(3p) 0.001204692 - 1.364119879 Hartree
203 O20 Val(2p) 1.850540308 - -0.276854927 Hartree
204 O20 Ryd(3p) 0.002833336 - 1.157466208 Hartree
205 O20 Ryd(3d) 0.001371955 - 2.548712145 Hartree
206 O20 Ryd(3d) 0.001623844 - 2.047062675 Hartree
207 O20 Ryd(3d) 0.000328353 - 2.187309913 Hartree
208 O20 Ryd(3d) 0.001380587 - 2.121530291 Hartree
209 O20 Ryd(3d) 0.000817084 - 2.160909964 Hartree
210 C21 Cor(1S) 1.999266461 - -10.111257694 Hartree
211 C21 Val(2S) 1.028216537 - -0.243074096 Hartree
212 C21 Ryd(3S) 0.001625163 - 1.335401615 Hartree
213 C21 Ryd(4S) 0.000049148 - 4.285180245 Hartree
214 C21 Val(2p) 1.094271165 - -0.077999910 Hartree
215 C21 Ryd(3p) 0.005702468 - 0.760648831 Hartree
216 C21 Val(2p) 0.916331865 - -0.066944132 Hartree
217 C21 Ryd(3p) 0.002241195 - 0.682840277 Hartree
218 C21 Val(2p) 1.065885625 - -0.076321727 Hartree
219 C21 Ryd(3p) 0.002439520 - 0.643654433 Hartree
220 C21 Ryd(3d) 0.002034951 - 2.234745718 Hartree
221 C21 Ryd(3d) 0.001443920 - 2.201471583 Hartree
222 C21 Ryd(3d) 0.001344683 - 2.069949120 Hartree
223 C21 Ryd(3d) 0.000925032 - 2.012237695 Hartree
224 C21 Ryd(3d) 0.001151290 - 2.067407417 Hartree
225 H22 Val(1S) 0.770152611 - 0.086318866 Hartree
226 H22 Ryd(2S) 0.001254083 - 0.615534397 Hartree
227 H23 Val(1S) 0.800429885 - 0.066097537 Hartree
228 H23 Ryd(2S) 0.002359282 - 0.695672898 Hartree
229 H24 Val(1S) 0.770171922 - 0.086550771 Hartree
230 H24 Ryd(2S) 0.001245718 - 0.616229138 Hartree
231 H25 Val(1S) 0.797936896 - 0.067566894 Hartree
232 H25 Ryd(2S) 0.002638549 - 0.673245205 Hartree
233 H26 Val(1S) 0.767451207 - 0.082883782 Hartree
234 H26 Ryd(2S) 0.002586726 - 0.653429445 Hartree
235 H27 Val(1S) 0.758547151 - 0.083378313 Hartree
236 H27 Ryd(2S) 0.001226984 - 0.693183108 Hartree
237 H28 Val(1S) 0.762337689 - 0.084546595 Hartree
238 H28 Ryd(2S) 0.002565167 - 0.655524945 Hartree
239 H29 Val(1S) 0.756118389 - 0.083567410 Hartree
240 H29 Ryd(2S) 0.001476026 - 0.686018751 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(N2) 1s(23.05%)p3.33(76.82%)d0.01(0.13%) 0.780803511 - -0.050983313 Hartree
2 BD(1)N2(C1) 2s(30.28%)p2.30(69.68%)d0.00(0.04%) 1.225609592 - -0.287597962 Hartree
3 BD(1)C1(C21) 1s(27.81%)p2.59(72.14%)d0.00(0.05%) 1.026591421 - -0.121621016 Hartree
4 BD(1)C21(C1) 21s(28.79%)p2.47(71.15%)d0.00(0.05%) 1.002450459 - -0.109489474 Hartree
5 BD(1)C1(H28) 1s(23.87%)p3.19(76.06%)d0.00(0.07%) 1.238890338 - -0.136991233 Hartree
6 BD(1)H28(C1) 28s(100.00%) 0.762314584 - 0.087739240 Hartree
7 BD(1)C1(H29) 1s(25.26%)p2.96(74.67%)d0.00(0.07%) 1.237414794 - -0.140996874 Hartree
8 BD(1)H29(C1) 29s(100.00%) 0.756113325 - 0.085084786 Hartree
9 BD(1)N2(C3) 2s(34.29%)p1.91(65.67%)d0.00(0.04%) 1.218494464 - -0.279257109 Hartree
10 BD(1)C3(N2) 3s(28.70%)p2.48(71.20%)d0.00(0.10%) 0.796809624 - -0.020967605 Hartree
11 BD(1)N2(C18) 2s(29.30%)p2.41(70.66%)d0.00(0.04%) 1.226343518 - -0.285813125 Hartree
12 BD(1)C18(N2) 18s(22.88%)p3.36(76.99%)d0.01(0.13%) 0.778494916 - -0.054776876 Hartree
13 BD(1)C3(C4) 3s(35.41%)p1.82(64.55%)d0.00(0.04%) 1.013621575 - -0.057081323 Hartree
14 BD(1)C4(C3) 4s(34.98%)p1.86(64.98%)d0.00(0.04%) 0.983321184 - -0.042797363 Hartree
15 BD(2)C3(C4) 3s(0.01%)p1.00(99.96%)d0.00(0.04%) 1.018838848 - -0.095146900 Hartree
16 BD(2)C4(C3) 4s(0.01%)p99.99(99.95%)d3.50(0.04%) 1.043617491 - -0.096078683 Hartree
17 BD(1)C3(C8) 3s(35.79%)p1.79(64.17%)d0.00(0.04%) 1.013458052 - -0.059897657 Hartree
18 BD(1)C8(C3) 8s(34.71%)p1.88(65.25%)d0.00(0.04%) 0.986428082 - -0.045015609 Hartree
19 BD(1)C4(C5) 4s(35.85%)p1.79(64.11%)d0.00(0.04%) 0.989054777 - -0.039076283 Hartree
20 BD(1)C5(C4) 5s(36.03%)p1.77(63.93%)d0.00(0.04%) 0.997191237 - -0.040144873 Hartree
21 BD(1)C4(H17) 4s(29.13%)p2.43(70.82%)d0.00(0.05%) 1.225489340 - -0.126386461 Hartree
22 BD(1)H17(C4) 17s(100.00%) 0.765975924 - 0.095388616 Hartree
23 BD(1)C5(C6) 5s(34.30%)p1.91(65.66%)d0.00(0.04%) 1.006224081 - -0.057554157 Hartree
24 BD(1)C6(C5) 6s(38.04%)p1.63(61.92%)d0.00(0.04%) 1.002464782 - -0.057930077 Hartree
25 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.063329857 - -0.100221145 Hartree
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.015131178 - -0.099481527 Hartree
27 BD(1)C5(H16) 5s(29.63%)p2.37(70.32%)d0.00(0.05%) 1.228949560 - -0.131490116 Hartree
28 BD(1)H16(C5) 16s(100.00%) 0.762254559 - 0.092890633 Hartree
29 BD(1)C6(C7) 6s(36.77%)p1.72(63.20%)d0.00(0.04%) 1.005236909 - -0.052205008 Hartree
30 BD(1)C7(C6) 7s(34.39%)p1.91(65.56%)d0.00(0.04%) 0.991742741 - -0.047461163 Hartree
31 BD(1)C6(O11) 6s(25.00%)p2.99(74.79%)d0.01(0.21%) 0.670412166 - -0.033832031 Hartree
32 BD(1)O11(C6) 11s(32.75%)p2.05(67.18%)d0.00(0.07%) 1.350509418 - -0.459725339 Hartree
33 BD(1)C7(C8) 7s(35.95%)p1.78(64.02%)d0.00(0.04%) 0.989761956 - -0.034788679 Hartree
34 BD(1)C8(C7) 8s(35.96%)p1.78(64.00%)d0.00(0.04%) 0.997349509 - -0.040227078 Hartree
35 BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.028562605 - -0.092754896 Hartree
36 BD(2)C8(C7) 8s(0.01%)p1.00(99.95%)d0.00(0.04%) 1.053804482 - -0.097598118 Hartree
37 BD(1)C7(H10) 7s(29.63%)p2.37(70.32%)d0.00(0.05%) 1.236707572 - -0.126256785 Hartree
38 BD(1)H10(C7) 10s(100.00%) 0.753993138 - 0.105383135 Hartree
39 BD(1)C8(H9) 8s(29.27%)p2.41(70.68%)d0.00(0.05%) 1.223750926 - -0.126654607 Hartree
40 BD(1)H9(C8) 9s(100.00%) 0.768451347 - 0.094177662 Hartree
41 BD(1)O11(C12) 11s(28.38%)p2.52(71.55%)d0.00(0.07%) 1.354608640 - -0.447568772 Hartree
42 BD(1)C12(O11) 12s(21.20%)p3.70(78.53%)d0.01(0.26%) 0.646294089 - -0.058289720 Hartree
43 BD(1)C12(H13) 12s(26.04%)p2.84(73.88%)d0.00(0.07%) 1.225919256 - -0.140984531 Hartree
44 BD(1)H13(C12) 13s(100.00%) 0.772984228 - 0.080333834 Hartree
45 BD(1)C12(H14) 12s(26.42%)p2.78(73.51%)d0.00(0.07%) 1.218699412 - -0.149459294 Hartree
46 BD(1)H14(C12) 14s(100.00%) 0.798603882 - 0.059364471 Hartree
47 BD(1)C12(H15) 12s(26.41%)p2.78(73.52%)d0.00(0.07%) 1.218287188 - -0.149530043 Hartree
48 BD(1)H15(C12) 15s(100.00%) 0.799124857 - 0.058742580 Hartree
49 BD(1)C18(C19) 18s(27.66%)p2.61(72.29%)d0.00(0.05%) 1.027109533 - -0.120081315 Hartree
50 BD(1)C19(C18) 19s(28.87%)p2.46(71.08%)d0.00(0.05%) 1.001198390 - -0.108811929 Hartree
51 BD(1)C18(H26) 18s(24.25%)p3.12(75.68%)d0.00(0.07%) 1.235501145 - -0.137851977 Hartree
52 BD(1)H26(C18) 26s(100.00%) 0.767428467 - 0.086046243 Hartree
53 BD(1)C18(H27) 18s(25.21%)p2.96(74.72%)d0.00(0.07%) 1.232898000 - -0.138353347 Hartree
54 BD(1)H27(C18) 27s(100.00%) 0.758545368 - 0.084271376 Hartree
55 BD(1)C19(O20) 19s(20.45%)p3.88(79.30%)d0.01(0.25%) 0.667406657 - -0.055073267 Hartree
56 BD(1)O20(C19) 20s(27.61%)p2.62(72.31%)d0.00(0.08%) 1.343127202 - -0.420587379 Hartree
57 BD(1)C19(H24) 19s(25.44%)p2.93(74.48%)d0.00(0.08%) 1.225571295 - -0.132428364 Hartree
58 BD(1)H24(C19) 24s(100.00%) 0.770166518 - 0.088083720 Hartree
59 BD(1)C19(H25) 19s(25.22%)p2.96(74.70%)d0.00(0.08%) 1.219097156 - -0.138165933 Hartree
60 BD(1)H25(C19) 25s(100.00%) 0.797898410 - 0.071500714 Hartree
61 BD(1)O20(C21) 20s(27.48%)p2.64(72.43%)d0.00(0.08%) 1.342200995 - -0.419852072 Hartree
62 BD(1)C21(O20) 21s(20.40%)p3.89(79.35%)d0.01(0.25%) 0.668073196 - -0.055758744 Hartree
63 BD(1)C21(H22) 21s(25.44%)p2.93(74.48%)d0.00(0.08%) 1.226162791 - -0.133090710 Hartree
64 BD(1)H22(C21) 22s(100.00%) 0.770147236 - 0.087847898 Hartree
65 BD(1)C21(H23) 21s(25.35%)p2.94(74.58%)d0.00(0.08%) 1.216383811 - -0.138257723 Hartree
66 BD(1)H23(C21) 23s(100.00%) 0.800397250 - 0.069713310 Hartree
67 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999337401 - -10.084605295 Hartree
68 CR(1)N2 s(100.00%)p0.00(0.00%) 1.999371125 - -14.167881097 Hartree
69 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998974047 - -10.071475145 Hartree
70 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999058694 - -10.033054129 Hartree
71 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999021819 - -10.035825685 Hartree
72 CR(1)C6 s(100.00%)p0.00(0.00%) 1.998756446 - -10.097839568 Hartree
73 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999039008 - -10.031052626 Hartree
74 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999051824 - -10.033709411 Hartree
75 CR(1)O11 s(100.00%) 1.999747220 - -18.960947430 Hartree
76 CR(1)C12 s(100.00%)p0.00(0.00%) 1.999433286 - -10.126322559 Hartree
77 CR(1)C18 s(100.00%)p0.00(0.00%) 1.999315287 - -10.086063456 Hartree
78 CR(1)C19 s(100.00%)p0.00(0.00%) 1.999265751 - -10.110891494 Hartree
79 CR(1)O20 s(100.00%) 1.999814823 - -18.940890327 Hartree
80 CR(1)C21 s(100.00%)p0.00(0.00%) 1.999266028 - -10.111234730 Hartree
81 LP(1)N2 s(6.08%)p15.45(93.89%)d0.00(0.03%) 1.801590216 - -0.240245373 Hartree
82 LP(1)O11 s(38.84%)p1.57(61.10%)d0.00(0.06%) 1.963362142 - -0.533770146 Hartree
83 LP(2)O11 s(0.00%)p1.00(99.91%)d0.00(0.09%) 1.851022256 - -0.294784148 Hartree
84 LP(1)O20 s(44.89%)p1.23(55.05%)d0.00(0.06%) 1.967216323 - -0.557784504 Hartree
85 LP(2)O20 s(0.01%)p1.00(99.92%)d0.00(0.08%) 1.921757221 - -0.279360518 Hartree
86 RY*(1)C1 s(0.80%)p99.99(92.13%)d8.82(7.07%) 0.004802355 - 1.118091959 Hartree
87 RY*(2)C1 s(1.10%)p63.58(69.81%)d26.50(29.10%) 0.002189978 - 1.041564738 Hartree
88 RY*(3)C1 s(13.37%)p3.41(45.66%)d3.06(40.97%) 0.001209910 - 1.332093138 Hartree
89 RY*(4)C1 s(33.94%)p1.69(57.25%)d0.26(8.82%) 0.001162901 - 1.145880481 Hartree
90 RY*(5)C1 s(27.80%)p0.40(11.11%)d2.20(61.09%) 0.000475271 - 1.693566252 Hartree
91 RY*(6)C1 s(17.08%)p0.70(11.94%)d4.16(70.99%) 0.000221081 - 1.837614763 Hartree
92 RY*(7)C1 s(0.09%)p34.40(3.02%)d99.99(96.89%) 0.000143259 - 2.154846463 Hartree
93 RY*(8)C1 s(8.20%)p1.00(8.18%)d10.20(83.62%) 0.000063311 - 2.141909521 Hartree
94 RY*(9)C1 s(96.32%)p0.01(0.52%)d0.03(3.16%) 0.000016574 - 4.095738908 Hartree
95 RY*(10)C1 s(1.32%)p0.53(0.69%)d74.49(97.99%) 0.000015126 - 2.022961326 Hartree
96 RY*(1)N2 s(0.71%)p99.99(98.09%)d1.68(1.20%) 0.006213426 - 0.992720266 Hartree
97 RY*(2)N2 s(1.57%)p50.91(80.02%)d11.72(18.41%) 0.001435053 - 1.517715541 Hartree
98 RY*(3)N2 s(23.62%)p2.46(58.01%)d0.78(18.37%) 0.001120001 - 1.498773842 Hartree
99 RY*(4)N2 s(73.51%)p0.23(16.59%)d0.13(9.89%) 0.000817561 - 1.782137060 Hartree
100 RY*(5)N2 s(0.05%)p17.84(0.86%)d99.99(99.09%) 0.000513077 - 2.117162763 Hartree
101 RY*(6)N2 s(0.04%)p99.99(5.77%)d99.99(94.19%) 0.000265498 - 2.040067977 Hartree
102 RY*(7)N2 s(0.45%)p50.21(22.57%)d99.99(76.98%) 0.000179029 - 2.038168151 Hartree
103 RY*(8)N2 s(0.38%)p43.66(16.68%)d99.99(82.94%) 0.000068350 - 2.129977777 Hartree
104 RY*(9)N2 s(99.65%)p0.00(0.29%)d0.00(0.06%) 0.000024053 - 3.906926671 Hartree
105 RY*(10)N2 s(0.06%)p19.16(1.23%)d99.99(98.71%) 0.000031875 - 2.288214843 Hartree
106 RY*(1)C3 s(0.04%)p99.99(94.67%)d99.99(5.29%) 0.006144083 - 1.110891794 Hartree
107 RY*(2)C3 s(1.31%)p69.24(90.47%)d6.30(8.23%) 0.004543178 - 1.297057644 Hartree
108 RY*(3)C3 s(6.42%)p10.96(70.39%)d3.61(23.19%) 0.002374539 - 1.063661806 Hartree
109 RY*(4)C3 s(0.85%)p26.27(22.22%)d90.97(76.93%) 0.001533534 - 1.825792502 Hartree
110 RY*(5)C3 s(82.29%)p0.10(8.27%)d0.11(9.44%) 0.000697400 - 1.133904277 Hartree
111 RY*(6)C3 s(3.93%)p0.22(0.88%)d24.24(95.20%) 0.000649990 - 1.891778823 Hartree
112 RY*(7)C3 s(0.71%)p9.22(6.51%)d99.99(92.79%) 0.000156315 - 2.306392888 Hartree
113 RY*(8)C3 s(10.10%)p0.59(5.96%)d8.31(83.94%) 0.000101031 - 2.306161707 Hartree
114 RY*(9)C3 s(74.85%)p0.01(0.65%)d0.33(24.50%) 0.000075123 - 3.848187424 Hartree
115 RY*(10)C3 s(19.60%)p0.01(0.12%)d4.10(80.28%) 0.000015708 - 2.601219578 Hartree
116 RY*(1)C4 s(0.62%)p99.99(93.49%)d9.45(5.89%) 0.004680235 - 1.290081127 Hartree
117 RY*(2)C4 s(0.16%)p99.99(98.27%)d9.53(1.57%) 0.002936172 - 0.802920431 Hartree
118 RY*(3)C4 s(6.85%)p5.82(39.88%)d7.77(53.27%) 0.000726800 - 1.373803442 Hartree
119 RY*(4)C4 s(1.37%)p35.87(49.10%)d36.19(49.53%) 0.000647084 - 1.303971315 Hartree
120 RY*(5)C4 s(90.22%)p0.08(7.43%)d0.03(2.35%) 0.000439300 - 1.104635662 Hartree
121 RY*(6)C4 s(5.52%)p0.29(1.59%)d16.82(92.89%) 0.000085647 - 2.440421579 Hartree
122 RY*(7)C4 s(40.49%)p0.02(0.72%)d1.45(58.79%) 0.000040752 - 2.935280125 Hartree
123 RY*(8)C4 s(11.79%)p0.43(5.04%)d7.05(83.17%) 0.000041605 - 2.380313840 Hartree
124 RY*(9)C4 s(39.18%)p0.09(3.34%)d1.47(57.49%) 0.000018449 - 2.908067887 Hartree
125 RY*(10)C4 s(3.82%)p0.33(1.28%)d24.82(94.90%) 0.000018562 - 2.288508781 Hartree
126 RY*(1)C5 s(0.09%)p99.99(92.96%)d81.58(6.96%) 0.003762480 - 1.280768736 Hartree
127 RY*(2)C5 s(0.26%)p99.99(98.31%)d5.53(1.43%) 0.002749944 - 0.850986186 Hartree
128 RY*(3)C5 s(0.55%)p49.64(27.55%)d99.99(71.90%) 0.000799278 - 1.591877614 Hartree
129 RY*(4)C5 s(0.06%)p99.99(68.29%)d99.99(31.64%) 0.000573541 - 1.039640547 Hartree
130 RY*(5)C5 s(94.46%)p0.00(0.45%)d0.05(5.10%) 0.000371346 - 1.190276735 Hartree
131 RY*(6)C5 s(4.83%)p0.31(1.50%)d19.39(93.67%) 0.000084481 - 2.382236274 Hartree
132 RY*(7)C5 s(33.52%)p0.10(3.50%)d1.88(62.98%) 0.000050161 - 3.043582283 Hartree
133 RY*(8)C5 s(0.41%)p9.79(4.00%)d99.99(95.60%) 0.000029162 - 1.800931880 Hartree
134 RY*(9)C5 s(64.57%)p0.04(2.86%)d0.50(32.57%) 0.000027153 - 3.373603881 Hartree
135 RY*(10)C5 s(1.30%)p0.55(0.71%)d75.31(97.99%) 0.000018275 - 2.307916168 Hartree
136 RY*(1)C6 s(1.09%)p89.35(97.11%)d1.66(1.81%) 0.007083570 - 0.971061080 Hartree
137 RY*(2)C6 s(0.02%)p99.99(86.09%)d99.99(13.88%) 0.004515282 - 1.229570533 Hartree
138 RY*(3)C6 s(0.01%)p21.09(0.27%)d99.99(99.72%) 0.002156599 - 1.972381852 Hartree
139 RY*(4)C6 s(54.67%)p0.02(0.86%)d0.81(44.47%) 0.001588184 - 1.863304962 Hartree
140 RY*(5)C6 s(0.01%)p1.00(18.03%)d4.55(81.96%) 0.000730786 - 1.703673147 Hartree
141 RY*(6)C6 s(0.01%)p99.99(81.74%)d99.99(18.25%) 0.000575825 - 0.893321644 Hartree
142 RY*(7)C6 s(17.85%)p0.66(11.76%)d3.94(70.39%) 0.000247933 - 2.040698148 Hartree
143 RY*(8)C6 s(29.12%)p0.12(3.52%)d2.31(67.36%) 0.000146919 - 2.023759105 Hartree
144 RY*(9)C6 s(75.55%)p0.01(0.53%)d0.32(23.92%) 0.000078052 - 3.722094179 Hartree
145 RY*(10)C6 s(21.85%)p0.01(0.24%)d3.57(77.92%) 0.000012839 - 2.547832220 Hartree
146 RY*(1)C7 s(0.49%)p99.99(94.34%)d10.66(5.18%) 0.004861016 - 1.264826140 Hartree
147 RY*(2)C7 s(0.06%)p99.99(98.31%)d28.52(1.63%) 0.003343811 - 0.775170039 Hartree
148 RY*(3)C7 s(0.05%)p64.29(2.92%)d99.99(97.03%) 0.000692055 - 1.926897031 Hartree
149 RY*(4)C7 s(0.07%)p99.99(94.02%)d82.74(5.91%) 0.000588232 - 0.697122881 Hartree
150 RY*(5)C7 s(98.05%)p0.00(0.37%)d0.02(1.58%) 0.000467430 - 1.173289805 Hartree
151 RY*(6)C7 s(0.58%)p3.59(2.09%)d99.99(97.32%) 0.000096170 - 2.369795263 Hartree
152 RY*(7)C7 s(99.87%)p0.00(0.08%)d0.00(0.05%) 0.000031628 - 4.132650081 Hartree
153 RY*(8)C7 s(0.09%)p31.56(2.81%)d99.99(97.10%) 0.000031637 - 1.882475019 Hartree
154 RY*(9)C7 s(0.53%)p8.43(4.43%)d99.99(95.05%) 0.000025316 - 2.322169625 Hartree
155 RY*(10)C7 s(0.25%)p3.09(0.77%)d99.99(98.98%) 0.000024448 - 2.219736898 Hartree
156 RY*(1)C8 s(0.23%)p99.99(92.89%)d30.03(6.88%) 0.004038246 - 1.294484433 Hartree
157 RY*(2)C8 s(0.03%)p99.99(98.37%)d49.64(1.60%) 0.002583802 - 0.869600890 Hartree
158 RY*(3)C8 s(3.64%)p1.01(3.67%)d25.47(92.69%) 0.000711725 - 1.884755529 Hartree
159 RY*(4)C8 s(1.24%)p71.69(88.96%)d7.90(9.80%) 0.000590927 - 0.771281728 Hartree
160 RY*(5)C8 s(93.37%)p0.02(2.26%)d0.05(4.38%) 0.000301371 - 1.153925569 Hartree
161 RY*(6)C8 s(5.95%)p0.25(1.52%)d15.57(92.54%) 0.000096652 - 2.490951869 Hartree
162 RY*(7)C8 s(58.60%)p0.01(0.83%)d0.69(40.58%) 0.000038789 - 3.339677950 Hartree
163 RY*(8)C8 s(1.21%)p4.83(5.85%)d76.84(92.94%) 0.000043568 - 2.201162740 Hartree
164 RY*(9)C8 s(10.18%)p0.56(5.74%)d8.26(84.08%) 0.000021598 - 2.146262936 Hartree
165 RY*(10)C8 s(25.61%)p0.00(0.04%)d2.90(74.35%) 0.000014707 - 2.770599992 Hartree
166 RY*(1)H9 s(100.00%) 0.001069130 - 0.663586100 Hartree
167 RY*(1)H10 s(100.00%) 0.001250657 - 0.584844166 Hartree
168 RY*(1)O11 s(19.92%)p3.55(70.77%)d0.47(9.31%) 0.002713970 - 1.158523480 Hartree
169 RY*(2)O11 s(0.01%)p99.99(97.30%)d99.99(2.69%) 0.002402653 - 1.065664864 Hartree
170 RY*(3)O11 s(9.02%)p8.41(75.84%)d1.68(15.14%) 0.000576481 - 1.751991834 Hartree
171 RY*(4)O11 s(0.02%)p0.44(0.01%)d99.99(99.98%) 0.000259172 - 2.008648353 Hartree
172 RY*(5)O11 s(67.12%)p0.28(19.01%)d0.21(13.87%) 0.000156144 - 2.085826668 Hartree
173 RY*(6)O11 s(40.38%)p0.47(18.84%)d1.01(40.78%) 0.000080444 - 2.926288828 Hartree
174 RY*(7)O11 s(55.31%)p0.13(7.41%)d0.67(37.29%) 0.000037673 - 3.132791842 Hartree
175 RY*(8)O11 s(1.57%)p1.41(2.22%)d61.23(96.21%) 0.000010007 - 1.960848364 Hartree
176 RY*(9)O11 s(4.38%)p1.61(7.06%)d20.24(88.56%) 0.000012658 - 2.341683004 Hartree
177 RY*(10)O11 s(2.31%)p0.78(1.80%)d41.57(95.90%) 0.000008374 - 2.195902069 Hartree
178 RY*(1)C12 s(20.37%)p2.46(50.10%)d1.45(29.53%) 0.002352166 - 1.158097905 Hartree
179 RY*(2)C12 s(0.74%)p99.99(94.95%)d5.85(4.31%) 0.001630370 - 0.771701483 Hartree
180 RY*(3)C12 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.001562817 - 1.996148731 Hartree
181 RY*(4)C12 s(9.27%)p2.58(23.91%)d7.21(66.82%) 0.000390441 - 1.677977273 Hartree
182 RY*(5)C12 s(0.01%)p99.99(95.57%)d99.99(4.42%) 0.000272332 - 0.613030065 Hartree
183 RY*(6)C12 s(13.93%)p0.26(3.62%)d5.92(82.45%) 0.000029332 - 2.026781461 Hartree
184 RY*(7)C12 s(1.38%)p2.74(3.78%)d68.72(94.84%) 0.000002196 - 1.955627665 Hartree
185 RY*(8)C12 s(57.62%)p0.46(26.45%)d0.28(15.93%) 0.000002066 - 1.141790465 Hartree
186 RY*(9)C12 s(96.20%)p0.01(1.12%)d0.03(2.68%) 0.000001583 - 4.046252417 Hartree
187 RY*(10)C12 s(0.41%)p2.42(0.99%)d99.99(98.60%) 0.000003733 - 2.073748063 Hartree
188 RY*(1)H13 s(100.00%) 0.000550018 - 0.599912234 Hartree
189 RY*(1)H14 s(100.00%) 0.001992920 - 0.651723024 Hartree
190 RY*(1)H15 s(100.00%) 0.002028593 - 0.652817039 Hartree
191 RY*(1)H16 s(100.00%) 0.000889697 - 0.631359917 Hartree
192 RY*(1)H17 s(100.00%) 0.000954109 - 0.621705785 Hartree
193 RY*(1)C18 s(1.09%)p83.64(91.13%)d7.14(7.78%) 0.004675312 - 1.090510433 Hartree
194 RY*(2)C18 s(0.77%)p91.43(70.48%)d37.30(28.75%) 0.002355454 - 1.031630863 Hartree
195 RY*(3)C18 s(2.66%)p23.86(63.45%)d12.75(33.89%) 0.001181042 - 1.140238681 Hartree
196 RY*(4)C18 s(53.73%)p0.61(32.51%)d0.26(13.76%) 0.000852302 - 1.376578132 Hartree
197 RY*(5)C18 s(18.79%)p0.91(17.11%)d3.41(64.10%) 0.000481121 - 1.685724058 Hartree
198 RY*(6)C18 s(18.92%)p0.55(10.44%)d3.73(70.63%) 0.000242348 - 1.826921791 Hartree
199 RY*(7)C18 s(0.03%)p64.97(1.80%)d99.99(98.17%) 0.000143892 - 2.158948886 Hartree
200 RY*(8)C18 s(2.92%)p3.87(11.30%)d29.40(85.79%) 0.000074663 - 2.017581671 Hartree
201 RY*(9)C18 s(98.68%)p0.00(0.20%)d0.01(1.12%) 0.000014254 - 4.184180565 Hartree
202 RY*(10)C18 s(2.42%)p0.78(1.89%)d39.51(95.68%) 0.000012135 - 2.007287687 Hartree
203 RY*(1)C19 s(0.76%)p99.99(91.12%)d10.70(8.12%) 0.003809956 - 0.785193331 Hartree
204 RY*(2)C19 s(6.82%)p10.59(72.30%)d3.06(20.87%) 0.003042268 - 1.233656119 Hartree
205 RY*(3)C19 s(17.13%)p0.49(8.35%)d4.35(74.52%) 0.001884972 - 1.818551097 Hartree
206 RY*(4)C19 s(0.98%)p59.39(58.44%)d41.24(40.58%) 0.000963514 - 1.229757084 Hartree
207 RY*(5)C19 s(25.13%)p0.79(19.80%)d2.19(55.07%) 0.000551367 - 1.600828431 Hartree
208 RY*(6)C19 s(48.35%)p0.57(27.76%)d0.49(23.89%) 0.000339627 - 1.347941898 Hartree
209 RY*(7)C19 s(5.57%)p0.61(3.38%)d16.35(91.05%) 0.000164540 - 2.149894090 Hartree
210 RY*(8)C19 s(5.38%)p3.02(16.26%)d14.57(78.36%) 0.000132132 - 2.040708958 Hartree
211 RY*(9)C19 s(89.38%)p0.02(1.90%)d0.10(8.72%) 0.000005526 - 3.995313893 Hartree
212 RY*(10)C19 s(0.50%)p2.28(1.13%)d99.99(98.37%) 0.000010896 - 2.052290301 Hartree
213 RY*(1)O20 s(1.23%)p77.48(95.39%)d2.75(3.38%) 0.003109942 - 1.124086705 Hartree
214 RY*(2)O20 s(21.95%)p3.03(66.51%)d0.53(11.54%) 0.002203830 - 1.149850000 Hartree
215 RY*(3)O20 s(75.70%)p0.30(22.93%)d0.02(1.37%) 0.000517260 - 1.664263532 Hartree
216 RY*(4)O20 s(0.15%)p99.99(73.64%)d99.99(26.21%) 0.000370643 - 1.794021973 Hartree
217 RY*(5)O20 s(0.01%)p1.00(0.47%)d99.99(99.53%) 0.000139970 - 2.096402962 Hartree
218 RY*(6)O20 s(0.05%)p99.99(25.81%)d99.99(74.14%) 0.000055893 - 2.163203240 Hartree
219 RY*(7)O20 s(15.78%)p0.26(4.09%)d5.08(80.13%) 0.000025953 - 2.324569408 Hartree
220 RY*(8)O20 s(6.18%)p0.90(5.58%)d14.28(88.24%) 0.000018590 - 2.227500952 Hartree
221 RY*(9)O20 s(6.27%)p0.76(4.78%)d14.18(88.95%) 0.000001160 - 2.111134352 Hartree
222 RY*(10)O20 s(72.69%)p0.02(1.09%)d0.36(26.22%) 0.000001972 - 3.452405706 Hartree
223 RY*(1)C21 s(1.35%)p65.88(89.04%)d7.11(9.61%) 0.003651454 - 0.775131485 Hartree
224 RY*(2)C21 s(5.97%)p12.30(73.48%)d3.44(20.55%) 0.002912548 - 1.249011514 Hartree
225 RY*(3)C21 s(16.43%)p0.47(7.79%)d4.61(75.78%) 0.001864885 - 1.828703347 Hartree
226 RY*(4)C21 s(1.06%)p55.84(59.42%)d37.13(39.51%) 0.000977361 - 1.211748797 Hartree
227 RY*(5)C21 s(20.09%)p1.21(24.22%)d2.77(55.68%) 0.000534960 - 1.579940151 Hartree
228 RY*(6)C21 s(55.27%)p0.43(23.66%)d0.38(21.08%) 0.000332312 - 1.363543842 Hartree
229 RY*(7)C21 s(4.33%)p1.14(4.93%)d20.94(90.73%) 0.000167555 - 2.107627355 Hartree
230 RY*(8)C21 s(4.46%)p3.37(15.02%)d18.07(80.53%) 0.000134881 - 2.063544684 Hartree
231 RY*(9)C21 s(90.38%)p0.02(1.93%)d0.09(7.69%) 0.000006506 - 4.022587753 Hartree
232 RY*(10)C21 s(0.67%)p1.40(0.94%)d99.99(98.39%) 0.000010277 - 2.063931831 Hartree
233 RY*(1)H22 s(100.00%) 0.001259457 - 0.614005365 Hartree
234 RY*(1)H23 s(100.00%) 0.002391918 - 0.692057125 Hartree
235 RY*(1)H24 s(100.00%) 0.001251123 - 0.614696189 Hartree
236 RY*(1)H25 s(100.00%) 0.002677035 - 0.669311385 Hartree
237 RY*(1)H26 s(100.00%) 0.002609466 - 0.650266984 Hartree
238 RY*(1)H27 s(100.00%) 0.001228767 - 0.692290045 Hartree
239 RY*(1)H28 s(100.00%) 0.002588272 - 0.652332300 Hartree
240 RY*(1)H29 s(100.00%) 0.001481090 - 0.684501376 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-N2 1, 2 1.983599767 - -0.701786160 Hartree
2 BD(1)C1-C21 3, 4 1.992345493 - -0.608383715 Hartree
3 BD(1)C1-H28 5, 6 1.980313464 - -0.496759151 Hartree
4 BD(1)C1-H29 7, 8 1.980135832 - -0.511585423 Hartree
5 BD(1)N2-C3 9, 10 1.983728987 - -0.755349253 Hartree
6 BD(1)N2-C18 11, 12 1.979533692 - -0.694481386 Hartree
7 BD(1)C3-C4 13, 14 1.974116001 - -0.676554461 Hartree
8 BD(2)C3-C4 15, 16 1.656073752 - -0.235044248 Hartree
9 BD(1)C3-C8 17, 18 1.974803569 - -0.677322747 Hartree
10 BD(1)C4-C5 19, 20 1.973643884 - -0.679505323 Hartree
11 BD(1)C4-H17 21, 22 1.979272432 - -0.509149617 Hartree
12 BD(1)C5-C6 23, 24 1.980207189 - -0.691183107 Hartree
13 BD(2)C5-C6 25, 26 1.664824486 - -0.241946030 Hartree
14 BD(1)C5-H16 27, 28 1.978641687 - -0.516150363 Hartree
15 BD(1)C6-C7 29, 30 1.974812401 - -0.682641289 Hartree
16 BD(1)C6-O11 31, 32 1.991348290 - -0.872485788 Hartree
17 BD(1)C7-C8 33, 34 1.974817505 - -0.680339999 Hartree
18 BD(2)C7-C8 35, 36 1.726547922 - -0.237574954 Hartree
19 BD(1)C7-H10 37, 38 1.978995896 - -0.505612703 Hartree
20 BD(1)C8-H9 39, 40 1.979494716 - -0.512421751 Hartree
21 BD(1)O11-C12 41, 42 1.993287354 - -0.809750626 Hartree
22 BD(1)C12-H13 43, 44 1.990899050 - -0.520318438 Hartree
23 BD(1)C12-H14 45, 46 1.996050264 - -0.522642690 Hartree
24 BD(1)C12-H15 47, 48 1.996023177 - -0.522759627 Hartree
25 BD(1)C18-C19 49, 50 1.991558441 - -0.606808366 Hartree
26 BD(1)C18-H26 51, 52 1.982333894 - -0.499370869 Hartree
27 BD(1)C18-H27 53, 54 1.979969633 - -0.512421118 Hartree
28 BD(1)C19-O20 55, 56 1.990403384 - -0.785816168 Hartree
29 BD(1)C19-H24 57, 58 1.981295384 - -0.507778198 Hartree
30 BD(1)C19-H25 59, 60 1.987745423 - -0.504429533 Hartree
31 BD(1)O20-C21 61, 62 1.990069063 - -0.784370345 Hartree
32 BD(1)C21-H22 63, 64 1.981848463 - -0.508362688 Hartree
33 BD(1)C21-H23 65, 66 1.987869902 - -0.507313864 Hartree
34 CR(1)C1 67 1.999337401 - -10.084605295 Hartree
35 CR(1)N2 68 1.999371125 - -14.167881097 Hartree
36 CR(1)C3 69 1.998974047 - -10.071475145 Hartree
37 CR(1)C4 70 1.999058694 - -10.033054129 Hartree
38 CR(1)C5 71 1.999021819 - -10.035825685 Hartree
39 CR(1)C6 72 1.998756446 - -10.097839568 Hartree
40 CR(1)C7 73 1.999039008 - -10.031052626 Hartree
41 CR(1)C8 74 1.999051824 - -10.033709411 Hartree
42 CR(1)O11 75 1.999747220 - -18.960947430 Hartree
43 CR(1)C12 76 1.999433286 - -10.126322559 Hartree
44 CR(1)C18 77 1.999315287 - -10.086063456 Hartree
45 CR(1)C19 78 1.999265751 - -10.110891494 Hartree
46 CR(1)O20 79 1.999814823 - -18.940890327 Hartree
47 CR(1)C21 80 1.999266028 - -10.111234730 Hartree
48 LP(1)N2 81 1.801590216 - -0.240245373 Hartree
49 LP(1)O11 82 1.963362141 - -0.533770146 Hartree
50 LP(2)O11 83 1.851022256 - -0.294784148 Hartree
51 LP(1)O20 84 1.967216322 - -0.557784504 Hartree
52 LP(2)O20 85 1.921757221 - -0.279360518 Hartree
53 RY*(1)C1 86 0.004802355 - 1.118091959 Hartree
54 RY*(2)C1 87 0.002189978 - 1.041564738 Hartree
55 RY*(3)C1 88 0.001209910 - 1.332093138 Hartree
56 RY*(4)C1 89 0.001162901 - 1.145880481 Hartree
57 RY*(5)C1 90 0.000475271 - 1.693566252 Hartree
58 RY*(6)C1 91 0.000221081 - 1.837614763 Hartree
59 RY*(7)C1 92 0.000143259 - 2.154846463 Hartree
60 RY*(8)C1 93 0.000063311 - 2.141909521 Hartree
61 RY*(9)C1 94 0.000016574 - 4.095738908 Hartree
62 RY*(10)C1 95 0.000015126 - 2.022961326 Hartree
63 RY*(1)N2 96 0.006213426 - 0.992720266 Hartree
64 RY*(2)N2 97 0.001435053 - 1.517715541 Hartree
65 RY*(3)N2 98 0.001120001 - 1.498773842 Hartree
66 RY*(4)N2 99 0.000817561 - 1.782137060 Hartree
67 RY*(5)N2 100 0.000513077 - 2.117162763 Hartree
68 RY*(6)N2 101 0.000265498 - 2.040067977 Hartree
69 RY*(7)N2 102 0.000179029 - 2.038168151 Hartree
70 RY*(8)N2 103 0.000068350 - 2.129977777 Hartree
71 RY*(9)N2 104 0.000024053 - 3.906926671 Hartree
72 RY*(10)N2 105 0.000031875 - 2.288214843 Hartree
73 RY*(1)C3 106 0.006144083 - 1.110891794 Hartree
74 RY*(2)C3 107 0.004543178 - 1.297057644 Hartree
75 RY*(3)C3 108 0.002374539 - 1.063661806 Hartree
76 RY*(4)C3 109 0.001533534 - 1.825792502 Hartree
77 RY*(5)C3 110 0.000697400 - 1.133904277 Hartree
78 RY*(6)C3 111 0.000649990 - 1.891778823 Hartree
79 RY*(7)C3 112 0.000156315 - 2.306392888 Hartree
80 RY*(8)C3 113 0.000101031 - 2.306161707 Hartree
81 RY*(9)C3 114 0.000075123 - 3.848187424 Hartree
82 RY*(10)C3 115 0.000015708 - 2.601219578 Hartree
83 RY*(1)C4 116 0.004680235 - 1.290081127 Hartree
84 RY*(2)C4 117 0.002936172 - 0.802920431 Hartree
85 RY*(3)C4 118 0.000726800 - 1.373803442 Hartree
86 RY*(4)C4 119 0.000647084 - 1.303971315 Hartree
87 RY*(5)C4 120 0.000439300 - 1.104635662 Hartree
88 RY*(6)C4 121 0.000085647 - 2.440421579 Hartree
89 RY*(7)C4 122 0.000040752 - 2.935280125 Hartree
90 RY*(8)C4 123 0.000041605 - 2.380313840 Hartree
91 RY*(9)C4 124 0.000018449 - 2.908067887 Hartree
92 RY*(10)C4 125 0.000018562 - 2.288508781 Hartree
93 RY*(1)C5 126 0.003762480 - 1.280768736 Hartree
94 RY*(2)C5 127 0.002749944 - 0.850986186 Hartree
95 RY*(3)C5 128 0.000799278 - 1.591877614 Hartree
96 RY*(4)C5 129 0.000573541 - 1.039640547 Hartree
97 RY*(5)C5 130 0.000371346 - 1.190276735 Hartree
98 RY*(6)C5 131 0.000084481 - 2.382236274 Hartree
99 RY*(7)C5 132 0.000050161 - 3.043582283 Hartree
100 RY*(8)C5 133 0.000029162 - 1.800931880 Hartree
101 RY*(9)C5 134 0.000027153 - 3.373603881 Hartree
102 RY*(10)C5 135 0.000018275 - 2.307916168 Hartree
103 RY*(1)C6 136 0.007083570 - 0.971061080 Hartree
104 RY*(2)C6 137 0.004515282 - 1.229570533 Hartree
105 RY*(3)C6 138 0.002156599 - 1.972381852 Hartree
106 RY*(4)C6 139 0.001588184 - 1.863304962 Hartree
107 RY*(5)C6 140 0.000730786 - 1.703673147 Hartree
108 RY*(6)C6 141 0.000575825 - 0.893321644 Hartree
109 RY*(7)C6 142 0.000247933 - 2.040698148 Hartree
110 RY*(8)C6 143 0.000146919 - 2.023759105 Hartree
111 RY*(9)C6 144 0.000078052 - 3.722094179 Hartree
112 RY*(10)C6 145 0.000012839 - 2.547832220 Hartree
113 RY*(1)C7 146 0.004861016 - 1.264826140 Hartree
114 RY*(2)C7 147 0.003343811 - 0.775170039 Hartree
115 RY*(3)C7 148 0.000692055 - 1.926897031 Hartree
116 RY*(4)C7 149 0.000588232 - 0.697122881 Hartree
117 RY*(5)C7 150 0.000467430 - 1.173289805 Hartree
118 RY*(6)C7 151 0.000096170 - 2.369795263 Hartree
119 RY*(7)C7 152 0.000031628 - 4.132650081 Hartree
120 RY*(8)C7 153 0.000031637 - 1.882475019 Hartree
121 RY*(9)C7 154 0.000025316 - 2.322169625 Hartree
122 RY*(10)C7 155 0.000024448 - 2.219736898 Hartree
123 RY*(1)C8 156 0.004038246 - 1.294484433 Hartree
124 RY*(2)C8 157 0.002583802 - 0.869600890 Hartree
125 RY*(3)C8 158 0.000711725 - 1.884755529 Hartree
126 RY*(4)C8 159 0.000590927 - 0.771281728 Hartree
127 RY*(5)C8 160 0.000301371 - 1.153925569 Hartree
128 RY*(6)C8 161 0.000096652 - 2.490951869 Hartree
129 RY*(7)C8 162 0.000038789 - 3.339677950 Hartree
130 RY*(8)C8 163 0.000043568 - 2.201162740 Hartree
131 RY*(9)C8 164 0.000021598 - 2.146262936 Hartree
132 RY*(10)C8 165 0.000014707 - 2.770599992 Hartree
133 RY*(1)H9 166 0.001069130 - 0.663586100 Hartree
134 RY*(1)H10 167 0.001250657 - 0.584844166 Hartree
135 RY*(1)O11 168 0.002713970 - 1.158523480 Hartree
136 RY*(2)O11 169 0.002402653 - 1.065664864 Hartree
137 RY*(3)O11 170 0.000576481 - 1.751991834 Hartree
138 RY*(4)O11 171 0.000259172 - 2.008648353 Hartree
139 RY*(5)O11 172 0.000156144 - 2.085826668 Hartree
140 RY*(6)O11 173 0.000080444 - 2.926288828 Hartree
141 RY*(7)O11 174 0.000037673 - 3.132791842 Hartree
142 RY*(8)O11 175 0.000010007 - 1.960848364 Hartree
143 RY*(9)O11 176 0.000012658 - 2.341683004 Hartree
144 RY*(10)O11 177 0.000008374 - 2.195902069 Hartree
145 RY*(1)C12 178 0.002352166 - 1.158097905 Hartree
146 RY*(2)C12 179 0.001630370 - 0.771701483 Hartree
147 RY*(3)C12 180 0.001562817 - 1.996148731 Hartree
148 RY*(4)C12 181 0.000390441 - 1.677977273 Hartree
149 RY*(5)C12 182 0.000272332 - 0.613030065 Hartree
150 RY*(6)C12 183 0.000029332 - 2.026781461 Hartree
151 RY*(7)C12 184 0.000002196 - 1.955627665 Hartree
152 RY*(8)C12 185 0.000002066 - 1.141790465 Hartree
153 RY*(9)C12 186 0.000001583 - 4.046252417 Hartree
154 RY*(10)C12 187 0.000003733 - 2.073748063 Hartree
155 RY*(1)H13 188 0.000550018 - 0.599912234 Hartree
156 RY*(1)H14 189 0.001992920 - 0.651723024 Hartree
157 RY*(1)H15 190 0.002028593 - 0.652817039 Hartree
158 RY*(1)H16 191 0.000889697 - 0.631359917 Hartree
159 RY*(1)H17 192 0.000954109 - 0.621705785 Hartree
160 RY*(1)C18 193 0.004675312 - 1.090510433 Hartree
161 RY*(2)C18 194 0.002355454 - 1.031630863 Hartree
162 RY*(3)C18 195 0.001181042 - 1.140238681 Hartree
163 RY*(4)C18 196 0.000852302 - 1.376578132 Hartree
164 RY*(5)C18 197 0.000481121 - 1.685724058 Hartree
165 RY*(6)C18 198 0.000242348 - 1.826921791 Hartree
166 RY*(7)C18 199 0.000143892 - 2.158948886 Hartree
167 RY*(8)C18 200 0.000074663 - 2.017581671 Hartree
168 RY*(9)C18 201 0.000014254 - 4.184180565 Hartree
169 RY*(10)C18 202 0.000012135 - 2.007287687 Hartree
170 RY*(1)C19 203 0.003809956 - 0.785193331 Hartree
171 RY*(2)C19 204 0.003042268 - 1.233656119 Hartree
172 RY*(3)C19 205 0.001884972 - 1.818551097 Hartree
173 RY*(4)C19 206 0.000963514 - 1.229757084 Hartree
174 RY*(5)C19 207 0.000551367 - 1.600828431 Hartree
175 RY*(6)C19 208 0.000339627 - 1.347941898 Hartree
176 RY*(7)C19 209 0.000164540 - 2.149894090 Hartree
177 RY*(8)C19 210 0.000132132 - 2.040708958 Hartree
178 RY*(9)C19 211 0.000005526 - 3.995313893 Hartree
179 RY*(10)C19 212 0.000010896 - 2.052290301 Hartree
180 RY*(1)O20 213 0.003109942 - 1.124086705 Hartree
181 RY*(2)O20 214 0.002203830 - 1.149850000 Hartree
182 RY*(3)O20 215 0.000517260 - 1.664263532 Hartree
183 RY*(4)O20 216 0.000370643 - 1.794021973 Hartree
184 RY*(5)O20 217 0.000139970 - 2.096402962 Hartree
185 RY*(6)O20 218 0.000055893 - 2.163203240 Hartree
186 RY*(7)O20 219 0.000025953 - 2.324569408 Hartree
187 RY*(8)O20 220 0.000018590 - 2.227500952 Hartree
188 RY*(9)O20 221 0.000001160 - 2.111134352 Hartree
189 RY*(10)O20 222 0.000001972 - 3.452405706 Hartree
190 RY*(1)C21 223 0.003651454 - 0.775131485 Hartree
191 RY*(2)C21 224 0.002912548 - 1.249011514 Hartree
192 RY*(3)C21 225 0.001864885 - 1.828703347 Hartree
193 RY*(4)C21 226 0.000977361 - 1.211748797 Hartree
194 RY*(5)C21 227 0.000534960 - 1.579940151 Hartree
195 RY*(6)C21 228 0.000332312 - 1.363543842 Hartree
196 RY*(7)C21 229 0.000167555 - 2.107627355 Hartree
197 RY*(8)C21 230 0.000134881 - 2.063544684 Hartree
198 RY*(9)C21 231 0.000006506 - 4.022587753 Hartree
199 RY*(10)C21 232 0.000010277 - 2.063931831 Hartree
200 RY*(1)H22 233 0.001259457 - 0.614005365 Hartree
201 RY*(1)H23 234 0.002391918 - 0.692057125 Hartree
202 RY*(1)H24 235 0.001251123 - 0.614696189 Hartree
203 RY*(1)H25 236 0.002677035 - 0.669311385 Hartree
204 RY*(1)H26 237 0.002609466 - 0.650266984 Hartree
205 RY*(1)H27 238 0.001228767 - 0.692290045 Hartree
206 RY*(1)H28 239 0.002588272 - 0.652332300 Hartree
207 RY*(1)H29 240 0.001481090 - 0.684501376 Hartree
208 BD*(1)C1-N2 0.022813335 - 0.363204885 Hartree
209 BD*(1)C1-C21 0.036696387 - 0.377273226 Hartree
210 BD*(1)C1-H28 0.020891459 - 0.447507158 Hartree
211 BD*(1)C1-H29 0.013392287 - 0.455673335 Hartree
212 BD*(1)N2-C3 0.031575100 - 0.455124539 Hartree
213 BD*(1)N2-C18 0.025304741 - 0.353891386 Hartree
214 BD*(1)C3-C4 0.022826757 - 0.576675775 Hartree
215 BD*(2)C3-C4 0.406382588 β 0.043818666 Hartree
216 BD*(1)C3-C8 0.025082565 β 0.572409481 Hartree
217 BD*(1)C4-C5 0.012602129 β 0.600284167 Hartree
218 BD*(1)C4-H17 0.012192832 β 0.478151772 Hartree
219 BD*(1)C5-C6 0.028481672 β 0.575698874 Hartree
220 BD*(2)C5-C6 0.413636548 β 0.042243358 Hartree
221 BD*(1)C5-H16 0.012562430 β 0.477550880 Hartree
222 BD*(1)C6-C7 0.022167249 β 0.582975118 Hartree
223 BD*(1)C6-O11 0.029573294 β 0.378928418 Hartree
224 BD*(1)C7-C8 0.012293959 β 0.605324242 Hartree
225 BD*(2)C7-C8 0.355819166 β 0.047221940 Hartree
226 BD*(1)C7-H10 0.011704814 β 0.484739052 Hartree
227 BD*(1)C8-H9 0.012707556 β 0.479944806 Hartree
228 BD*(1)O11-C12 0.007615375 β 0.303892134 Hartree
229 BD*(1)C12-H13 0.008004435 β 0.459667740 Hartree
230 BD*(1)C12-H14 0.021253030 β 0.432547867 Hartree
231 BD*(1)C12-H15 0.021388867 β 0.431972164 Hartree
232 BD*(1)C18-C19 0.036749481 β 0.377915122 Hartree
233 BD*(1)C18-H26 0.020595718 β 0.447565134 Hartree
234 BD*(1)C18-H27 0.011473733 β 0.458339146 Hartree
235 BD*(1)C19-O20 0.020130475 β 0.310155521 Hartree
236 BD*(1)C19-H24 0.014442428 β 0.463433555 Hartree
237 BD*(1)C19-H25 0.029250143 β 0.437764314 Hartree
238 BD*(1)O20-C21 0.020205128 β 0.308759529 Hartree
239 BD*(1)C21-H22 0.014461564 β 0.463119875 Hartree
240 BD*(1)C21-H23 0.028911158 β 0.438769452 Hartree

Quote

WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY