WebMO Job Summary

612872: C4H9ON butyramide C1, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C4H9NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -287.943124288 Hartree
Dipole Moment 3.6657 Debye
Server batch (626151)
CPU time 391.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.5642764 0.28567351084
b 1.8208980 0.06073861938
c 1.5810564 0.05273836475

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.08967 Ha
2 - 2 - -14.341 Ha
3 - 2 - -10.27673 Ha
4 - 2 - -10.18264 Ha
5 - 2 - -10.16928 Ha
6 - 2 - -10.16172 Ha
7 - 2 - -1.04232 Ha
8 - 2 - -0.91308 Ha
9 - 2 - -0.79876 Ha
10 - 2 - -0.71394 Ha
11 - 2 - -0.61875 Ha
12 - 2 - -0.58172 Ha
13 - 2 - -0.54562 Ha
14 - 2 - -0.4895 Ha
15 - 2 - -0.46939 Ha
16 - 2 - -0.43357 Ha
17 - 2 - -0.4263 Ha
18 - 2 - -0.40534 Ha
19 - 2 - -0.37895 Ha
20 - 2 - -0.36142 Ha
21 - 2 - -0.34651 Ha
22 - 2 - -0.3371 Ha
23 - 2 - -0.28128 Ha
24 - 2 - -0.26071 Ha
25 - 0 - -0.00896 Ha
26 - 0 - 0.00897 Ha
27 - 0 - 0.01538 Ha
28 - 0 - 0.02907 Ha
29 - 0 - 0.03666 Ha
30 - 0 - 0.0444 Ha
31 - 0 - 0.05831 Ha
32 - 0 - 0.06881 Ha
33 - 0 - 0.07296 Ha
34 - 0 - 0.07456 Ha
35 - 0 - 0.07977 Ha
36 - 0 - 0.09079 Ha
37 - 0 - 0.10778 Ha
38 - 0 - 0.11026 Ha
39 - 0 - 0.12271 Ha
40 - 0 - 0.13269 Ha
41 - 0 - 0.14173 Ha
42 - 0 - 0.16113 Ha
43 - 0 - 0.16657 Ha
44 - 0 - 0.17522 Ha
45 - 0 - 0.17907 Ha
46 - 0 - 0.18625 Ha
47 - 0 - 0.1899 Ha
48 - 0 - 0.20444 Ha
49 - 0 - 0.22058 Ha
50 - 0 - 0.22388 Ha
51 - 0 - 0.23597 Ha
52 - 0 - 0.24791 Ha
53 - 0 - 0.25042 Ha
54 - 0 - 0.26156 Ha
55 - 0 - 0.26513 Ha
56 - 0 - 0.28061 Ha
57 - 0 - 0.28644 Ha
58 - 0 - 0.29666 Ha
59 - 0 - 0.30235 Ha
60 - 0 - 0.31737 Ha
61 - 0 - 0.36135 Ha
62 - 0 - 0.37674 Ha
63 - 0 - 0.39746 Ha
64 - 0 - 0.42645 Ha
65 - 0 - 0.43349 Ha
66 - 0 - 0.44181 Ha
67 - 0 - 0.45075 Ha
68 - 0 - 0.49088 Ha
69 - 0 - 0.51847 Ha
70 - 0 - 0.53397 Ha
71 - 0 - 0.53711 Ha
72 - 0 - 0.56307 Ha
73 - 0 - 0.57243 Ha
74 - 0 - 0.58462 Ha
75 - 0 - 0.6012 Ha
76 - 0 - 0.61336 Ha
77 - 0 - 0.62039 Ha
78 - 0 - 0.634 Ha
79 - 0 - 0.66097 Ha
80 - 0 - 0.67161 Ha
81 - 0 - 0.67932 Ha
82 - 0 - 0.69196 Ha
83 - 0 - 0.69774 Ha
84 - 0 - 0.71232 Ha
85 - 0 - 0.72485 Ha
86 - 0 - 0.74274 Ha
87 - 0 - 0.77956 Ha
88 - 0 - 0.78966 Ha
89 - 0 - 0.79895 Ha
90 - 0 - 0.80168 Ha
91 - 0 - 0.86263 Ha
92 - 0 - 0.86743 Ha
93 - 0 - 0.89707 Ha
94 - 0 - 0.90584 Ha
95 - 0 - 0.94631 Ha
96 - 0 - 0.96085 Ha
97 - 0 - 0.96391 Ha
98 - 0 - 0.99772 Ha
99 - 0 - 1.0488 Ha
100 - 0 - 1.08195 Ha
101 - 0 - 1.11018 Ha
102 - 0 - 1.12871 Ha
103 - 0 - 1.14051 Ha
104 - 0 - 1.16127 Ha
105 - 0 - 1.17688 Ha
106 - 0 - 1.20228 Ha
107 - 0 - 1.21837 Ha
108 - 0 - 1.22533 Ha
109 - 0 - 1.24837 Ha
110 - 0 - 1.27076 Ha
111 - 0 - 1.28279 Ha
112 - 0 - 1.33593 Ha
113 - 0 - 1.34013 Ha
114 - 0 - 1.36331 Ha
115 - 0 - 1.41369 Ha
116 - 0 - 1.44023 Ha
117 - 0 - 1.47114 Ha
118 - 0 - 1.47607 Ha
119 - 0 - 1.53329 Ha
120 - 0 - 1.5956 Ha
121 - 0 - 1.69751 Ha
122 - 0 - 1.70819 Ha
123 - 0 - 1.73564 Ha
124 - 0 - 1.73637 Ha
125 - 0 - 1.74855 Ha
126 - 0 - 1.77017 Ha
127 - 0 - 1.79117 Ha
128 - 0 - 1.81731 Ha
129 - 0 - 1.82964 Ha
130 - 0 - 1.85331 Ha
131 - 0 - 1.88308 Ha
132 - 0 - 1.9484 Ha
133 - 0 - 1.99602 Ha
134 - 0 - 2.04292 Ha
135 - 0 - 2.06545 Ha
136 - 0 - 2.12361 Ha
137 - 0 - 2.17309 Ha
138 - 0 - 2.18671 Ha
139 - 0 - 2.21124 Ha
140 - 0 - 2.23944 Ha
141 - 0 - 2.28731 Ha
142 - 0 - 2.29777 Ha
143 - 0 - 2.33588 Ha
144 - 0 - 2.34055 Ha
145 - 0 - 2.37961 Ha
146 - 0 - 2.41048 Ha
147 - 0 - 2.43112 Ha
148 - 0 - 2.46393 Ha
149 - 0 - 2.47298 Ha
150 - 0 - 2.51906 Ha
151 - 0 - 2.55897 Ha
152 - 0 - 2.62621 Ha
153 - 0 - 2.64597 Ha
154 - 0 - 2.65585 Ha
155 - 0 - 2.67737 Ha
156 - 0 - 2.71977 Ha
157 - 0 - 2.74759 Ha
158 - 0 - 2.78318 Ha
159 - 0 - 2.81377 Ha
160 - 0 - 2.86428 Ha
161 - 0 - 2.9029 Ha
162 - 0 - 2.9095 Ha
163 - 0 - 2.96131 Ha
164 - 0 - 3.05786 Ha
165 - 0 - 3.19117 Ha
166 - 0 - 3.23591 Ha
167 - 0 - 3.26074 Ha
168 - 0 - 3.28981 Ha
169 - 0 - 3.32199 Ha
170 - 0 - 3.35493 Ha
171 - 0 - 3.37369 Ha
172 - 0 - 3.39353 Ha
173 - 0 - 3.40327 Ha
174 - 0 - 3.42886 Ha
175 - 0 - 3.43981 Ha
176 - 0 - 3.4989 Ha
177 - 0 - 3.52143 Ha
178 - 0 - 3.5499 Ha
179 - 0 - 3.56365 Ha
180 - 0 - 3.57438 Ha
181 - 0 - 3.61516 Ha
182 - 0 - 3.63644 Ha
183 - 0 - 3.65502 Ha
184 - 0 - 3.67382 Ha
185 - 0 - 3.75346 Ha
186 - 0 - 3.79517 Ha
187 - 0 - 3.89965 Ha
188 - 0 - 3.9514 Ha
189 - 0 - 4.21932 Ha
190 - 0 - 4.2266 Ha
191 - 0 - 4.23845 Ha
192 - 0 - 4.28016 Ha
193 - 0 - 4.32821 Ha
194 - 0 - 4.43317 Ha
195 - 0 - 4.54489 Ha
196 - 0 - 4.8342 Ha
197 - 0 - 4.9106 Ha
198 - 0 - 4.93164 Ha
199 - 0 - 4.9709 Ha
200 - 0 - 5.0693 Ha
201 - 0 - 5.09106 Ha
202 - 0 - 5.22274 Ha
203 - 0 - 5.34381 Ha
204 - 0 - 5.52725 Ha
205 - 0 - 6.09075 Ha
206 - 0 - 6.85133 Ha
207 - 0 - 6.87875 Ha
208 - 0 - 7.08172 Ha
209 - 0 - 7.23687 Ha
210 - 0 - 7.3013 Ha
211 - 0 - 23.89296 Ha
212 - 0 - 23.97595 Ha
213 - 0 - 24.0064 Ha
214 - 0 - 24.08747 Ha
215 - 0 - 35.62535 Ha
216 - 0 - 50.05545 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.46395  
2 C -0.38624  
3 C -0.57401  
4 H 0.20412  
5 H 0.19385  
6 H 0.19078  
7 H 0.19261  
8 H 0.21579  
9 C 0.68676  
10 N -0.81831  
11 H 0.38839  
12 H 0.39788  
13 O -0.64088  
14 H 0.22039  
15 H 0.19282  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999986069 - -10.182537941 Hartree
2 C1 Val(2s) 1.055068592 - -0.170666343 Hartree
3 C1 Ryd(3s) 0.001399241 - 1.147270921 Hartree
4 C1 Ryd(4s) 0.000239504 - 5.717179534 Hartree
5 C1 Ryd(5s) 0.000003397 - 22.871871595 Hartree
6 C1 Val(2p) 1.060962472 - -0.079621280 Hartree
7 C1 Ryd(3p) 0.002454510 - 0.595951043 Hartree
8 C1 Ryd(4p) 0.000281778 - 2.025859700 Hartree
9 C1 Ryd(5p) 0.000083733 - 3.205270132 Hartree
10 C1 Val(2p) 1.145741220 - -0.092430442 Hartree
11 C1 Ryd(3p) 0.002815153 - 0.594646165 Hartree
12 C1 Ryd(4p) 0.000147823 - 0.580286722 Hartree
13 C1 Ryd(5p) 0.000048166 - 3.127099226 Hartree
14 C1 Val(2p) 1.187172738 - -0.101559538 Hartree
15 C1 Ryd(3p) 0.001741048 - 0.568508820 Hartree
16 C1 Ryd(4p) 0.000110630 - 0.518738401 Hartree
17 C1 Ryd(5p) 0.000031699 - 2.986931740 Hartree
18 C1 Ryd(3d) 0.000905954 - 1.754809745 Hartree
19 C1 Ryd(4d) 0.000083226 - 3.426098774 Hartree
20 C1 Ryd(3d) 0.000456106 - 1.532813845 Hartree
21 C1 Ryd(4d) 0.000097161 - 3.211856834 Hartree
22 C1 Ryd(3d) 0.000804383 - 1.568443331 Hartree
23 C1 Ryd(4d) 0.000079634 - 3.268124152 Hartree
24 C1 Ryd(3d) 0.001380979 - 1.752937198 Hartree
25 C1 Ryd(4d) 0.000233651 - 3.524653553 Hartree
26 C1 Ryd(3d) 0.001555744 - 1.735847141 Hartree
27 C1 Ryd(4d) 0.000060988 - 3.545411767 Hartree
28 C2 Cor(1s) 1.999986690 - -10.169183873 Hartree
29 C2 Val(2s) 1.034378669 - -0.157061678 Hartree
30 C2 Ryd(3s) 0.001863202 - 0.976031218 Hartree
31 C2 Ryd(4s) 0.000134331 - 2.988796508 Hartree
32 C2 Ryd(5s) 0.000002244 - 21.812812416 Hartree
33 C2 Val(2p) 1.020111754 - -0.055172566 Hartree
34 C2 Ryd(4p) 0.002432250 - 0.681155441 Hartree
35 C2 Ryd(3p) 0.000248773 - 0.574148640 Hartree
36 C2 Ryd(5p) 0.000101738 - 3.184050471 Hartree
37 C2 Val(2p) 1.150474241 - -0.077244681 Hartree
38 C2 Ryd(4p) 0.001562746 - 0.559634385 Hartree
39 C2 Ryd(3p) 0.000142081 - 0.329150095 Hartree
40 C2 Ryd(5p) 0.000042208 - 3.290436931 Hartree
41 C2 Val(2p) 1.167509529 - -0.079100059 Hartree
42 C2 Ryd(4p) 0.002141008 - 0.615785404 Hartree
43 C2 Ryd(3p) 0.000098840 - 0.334951842 Hartree
44 C2 Ryd(5p) 0.000031593 - 3.308269260 Hartree
45 C2 Ryd(3d) 0.000841940 - 1.789818943 Hartree
46 C2 Ryd(4d) 0.000111820 - 3.247907739 Hartree
47 C2 Ryd(3d) 0.000415341 - 1.722001895 Hartree
48 C2 Ryd(4d) 0.000160506 - 3.134686865 Hartree
49 C2 Ryd(3d) 0.000864999 - 1.716061565 Hartree
50 C2 Ryd(4d) 0.000161487 - 3.101194046 Hartree
51 C2 Ryd(3d) 0.000782305 - 1.822745647 Hartree
52 C2 Ryd(4d) 0.000184513 - 3.330593246 Hartree
53 C2 Ryd(3d) 0.001407721 - 1.872664050 Hartree
54 C2 Ryd(4d) 0.000052442 - 3.356587680 Hartree
55 C3 Cor(1s) 1.999986337 - -10.161614330 Hartree
56 C3 Val(2s) 1.092203285 - -0.175011447 Hartree
57 C3 Ryd(3s) 0.000506569 - 0.950002495 Hartree
58 C3 Ryd(4s) 0.000009783 - 1.285526105 Hartree
59 C3 Ryd(5s) 0.000000674 - 23.081657158 Hartree
60 C3 Val(2p) 1.094590183 - -0.073251141 Hartree
61 C3 Ryd(3p) 0.001377003 - 0.567664483 Hartree
62 C3 Ryd(4p) 0.000160459 - 1.030856907 Hartree
63 C3 Ryd(5p) 0.000033700 - 2.504907572 Hartree
64 C3 Val(2p) 1.183911504 - -0.085186688 Hartree
65 C3 Ryd(3p) 0.001259324 - 0.560717112 Hartree
66 C3 Ryd(4p) 0.000018833 - 1.178598141 Hartree
67 C3 Ryd(5p) 0.000013251 - 2.531470460 Hartree
68 C3 Val(2p) 1.194054865 - -0.087615234 Hartree
69 C3 Ryd(3p) 0.001022031 - 0.553278575 Hartree
70 C3 Ryd(4p) 0.000014781 - 1.155507547 Hartree
71 C3 Ryd(5p) 0.000008396 - 2.547662514 Hartree
72 C3 Ryd(3d) 0.000869822 - 1.869448381 Hartree
73 C3 Ryd(4d) 0.000047496 - 3.045601415 Hartree
74 C3 Ryd(3d) 0.000471966 - 1.780608673 Hartree
75 C3 Ryd(4d) 0.000057808 - 2.933109313 Hartree
76 C3 Ryd(3d) 0.000655056 - 1.747799622 Hartree
77 C3 Ryd(4d) 0.000008551 - 2.906034040 Hartree
78 C3 Ryd(3d) 0.001114107 - 1.878517191 Hartree
79 C3 Ryd(4d) 0.000021393 - 3.081503181 Hartree
80 C3 Ryd(3d) 0.001571739 - 1.924614914 Hartree
81 C3 Ryd(4d) 0.000017252 - 3.120979750 Hartree
82 H4 Val(1s) 0.794771623 - 0.054362637 Hartree
83 H4 Ryd(2s) 0.000566400 - 0.397637633 Hartree
84 H4 Ryd(3s) 0.000029375 - 2.355881224 Hartree
85 H4 Ryd(2p) 0.000244971 - 2.250932679 Hartree
86 H4 Ryd(2p) 0.000158661 - 2.112752941 Hartree
87 H4 Ryd(2p) 0.000104671 - 2.005480612 Hartree
88 H5 Val(1s) 0.804581732 - 0.048497460 Hartree
89 H5 Ryd(2s) 0.000986754 - 0.489596065 Hartree
90 H5 Ryd(3s) 0.000042579 - 2.277412157 Hartree
91 H5 Ryd(2p) 0.000080559 - 1.961585277 Hartree
92 H5 Ryd(2p) 0.000045807 - 1.895442086 Hartree
93 H5 Ryd(2p) 0.000412549 - 2.511351230 Hartree
94 H6 Val(1s) 0.807648433 - 0.046289546 Hartree
95 H6 Ryd(2s) 0.000975179 - 0.477199926 Hartree
96 H6 Ryd(3s) 0.000043494 - 2.281980177 Hartree
97 H6 Ryd(2p) 0.000081685 - 1.960586900 Hartree
98 H6 Ryd(2p) 0.000376596 - 2.443085643 Hartree
99 H6 Ryd(2p) 0.000090126 - 1.968014280 Hartree
100 H7 Val(1s) 0.804749713 - 0.049713934 Hartree
101 H7 Ryd(2s) 0.001804158 - 0.468936645 Hartree
102 H7 Ryd(3s) 0.000030320 - 2.405422710 Hartree
103 H7 Ryd(2p) 0.000127728 - 2.024165148 Hartree
104 H7 Ryd(2p) 0.000063573 - 1.987019541 Hartree
105 H7 Ryd(2p) 0.000610940 - 2.518759334 Hartree
106 H8 Val(1s) 0.781662643 - 0.070397710 Hartree
107 H8 Ryd(2s) 0.001657316 - 0.560964615 Hartree
108 H8 Ryd(3s) 0.000073511 - 2.355568682 Hartree
109 H8 Ryd(2p) 0.000158796 - 2.021318191 Hartree
110 H8 Ryd(2p) 0.000567927 - 2.483501052 Hartree
111 H8 Ryd(2p) 0.000093366 - 2.035812920 Hartree
112 C9 Cor(1s) 1.999985918 - -10.276624808 Hartree
113 C9 Val(2s) 0.788372997 - -0.064986233 Hartree
114 C9 Ryd(3s) 0.004960432 - 0.732714277 Hartree
115 C9 Ryd(5s) 0.000254883 - 7.809621019 Hartree
116 C9 Ryd(4s) 0.000006747 - 4.929008816 Hartree
117 C9 Val(2p) 0.926727721 - -0.024076154 Hartree
118 C9 Ryd(3p) 0.007112074 - 1.243046822 Hartree
119 C9 Ryd(4p) 0.000148478 - 1.709676153 Hartree
120 C9 Ryd(5p) 0.000221790 - 2.395188937 Hartree
121 C9 Val(2p) 0.790653691 - 0.041099110 Hartree
122 C9 Ryd(3p) 0.014520391 - 1.077374526 Hartree
123 C9 Ryd(4p) 0.000081614 - 1.694110653 Hartree
124 C9 Ryd(5p) 0.000093246 - 2.364553105 Hartree
125 C9 Val(2p) 0.770232270 - -0.108524408 Hartree
126 C9 Ryd(3p) 0.001980829 - 0.751554223 Hartree
127 C9 Ryd(4p) 0.000225381 - 1.111386425 Hartree
128 C9 Ryd(5p) 0.000018949 - 1.791005543 Hartree
129 C9 Ryd(4d) 0.002717528 - 2.880594751 Hartree
130 C9 Ryd(3d) 0.000114523 - 2.934530019 Hartree
131 C9 Ryd(4d) 0.000525641 - 2.564155251 Hartree
132 C9 Ryd(3d) 0.000045544 - 2.240631677 Hartree
133 C9 Ryd(4d) 0.002006045 - 2.641778091 Hartree
134 C9 Ryd(3d) 0.000094744 - 2.228297008 Hartree
135 C9 Ryd(4d) 0.001126834 - 2.951734431 Hartree
136 C9 Ryd(3d) 0.000304410 - 3.002699962 Hartree
137 C9 Ryd(4d) 0.000553031 - 2.715566348 Hartree
138 C9 Ryd(3d) 0.000156779 - 2.525700274 Hartree
139 N10 Cor(1s) 1.999992565 - -14.340933286 Hartree
140 N10 Val(2s) 1.331542823 - -0.469288372 Hartree
141 N10 Ryd(4s) 0.000414888 - 2.280768673 Hartree
142 N10 Ryd(3s) 0.000048785 - 1.189362467 Hartree
143 N10 Ryd(5s) 0.000000997 - 34.688484979 Hartree
144 N10 Val(2p) 1.366946071 - -0.233859363 Hartree
145 N10 Ryd(3p) 0.002830280 - 0.616112286 Hartree
146 N10 Ryd(4p) 0.000213062 - 0.942502348 Hartree
147 N10 Ryd(5p) 0.000007398 - 4.345501232 Hartree
148 N10 Val(2p) 1.358514786 - -0.229004769 Hartree
149 N10 Ryd(3p) 0.002229743 - 0.656650858 Hartree
150 N10 Ryd(4p) 0.000230613 - 0.915028894 Hartree
151 N10 Ryd(5p) 0.000005640 - 4.314451435 Hartree
152 N10 Val(2p) 1.743839285 - -0.270933521 Hartree
153 N10 Ryd(3p) 0.004308923 - 0.349007819 Hartree
154 N10 Ryd(4p) 0.000049893 - 0.762336738 Hartree
155 N10 Ryd(5p) 0.000001780 - 3.719778432 Hartree
156 N10 Ryd(3d) 0.002437772 - 1.822455012 Hartree
157 N10 Ryd(4d) 0.000014934 - 5.100000737 Hartree
158 N10 Ryd(3d) 0.000562839 - 1.315367715 Hartree
159 N10 Ryd(4d) 0.000025411 - 4.783810504 Hartree
160 N10 Ryd(3d) 0.000367353 - 1.294412482 Hartree
161 N10 Ryd(4d) 0.000004868 - 4.761453359 Hartree
162 N10 Ryd(3d) 0.001560010 - 1.852121678 Hartree
163 N10 Ryd(4d) 0.000096665 - 5.173261420 Hartree
164 N10 Ryd(3d) 0.002045378 - 1.546955920 Hartree
165 N10 Ryd(4d) 0.000017959 - 4.887721229 Hartree
166 H11 Val(1s) 0.609736503 - 0.085312307 Hartree
167 H11 Ryd(2s) 0.000587708 - 0.932951298 Hartree
168 H11 Ryd(3s) 0.000157709 - 2.120410108 Hartree
169 H11 Ryd(2p) 0.000088866 - 2.059473368 Hartree
170 H11 Ryd(2p) 0.000440597 - 2.649202823 Hartree
171 H11 Ryd(2p) 0.000600835 - 1.790338553 Hartree
172 H12 Val(1s) 0.598629185 - 0.095748267 Hartree
173 H12 Ryd(2s) 0.002294934 - 0.573637513 Hartree
174 H12 Ryd(3s) 0.000214095 - 2.256790705 Hartree
175 H12 Ryd(2p) 0.000356044 - 2.563958443 Hartree
176 H12 Ryd(2p) 0.000148016 - 2.082568315 Hartree
177 H12 Ryd(2p) 0.000482124 - 1.779730821 Hartree
178 O13 Cor(1s) 1.999994519 - -19.088933227 Hartree
179 O13 Val(2s) 1.700653367 - -0.648141788 Hartree
180 O13 Ryd(4s) 0.000490937 - 2.336774063 Hartree
181 O13 Ryd(3s) 0.000047179 - 1.365827153 Hartree
182 O13 Ryd(5s) 0.000000569 - 48.301937093 Hartree
183 O13 Val(2p) 1.843948721 - -0.244449712 Hartree
184 O13 Ryd(3p) 0.004004921 - 0.620530044 Hartree
185 O13 Ryd(4p) 0.000048848 - 1.105343505 Hartree
186 O13 Ryd(5p) 0.000003041 - 5.251057245 Hartree
187 O13 Val(2p) 1.573289917 - -0.258908810 Hartree
188 O13 Ryd(3p) 0.000731429 - 0.722323244 Hartree
189 O13 Ryd(4p) 0.000199433 - 1.061767546 Hartree
190 O13 Ryd(5p) 0.000027489 - 5.900865267 Hartree
191 O13 Val(2p) 1.498644192 - -0.235213167 Hartree
192 O13 Ryd(3p) 0.001050301 - 0.499189461 Hartree
193 O13 Ryd(4p) 0.000046897 - 0.986008886 Hartree
194 O13 Ryd(5p) 0.000009821 - 5.009490866 Hartree
195 O13 Ryd(3d) 0.005016362 - 1.989669433 Hartree
196 O13 Ryd(4d) 0.000046961 - 7.162455337 Hartree
197 O13 Ryd(3d) 0.000244035 - 1.629282923 Hartree
198 O13 Ryd(4d) 0.000002321 - 6.810562172 Hartree
199 O13 Ryd(3d) 0.004767693 - 1.832594349 Hartree
200 O13 Ryd(4d) 0.000014706 - 7.028603763 Hartree
201 O13 Ryd(3d) 0.005695624 - 2.135652876 Hartree
202 O13 Ryd(4d) 0.000014434 - 7.062695541 Hartree
203 O13 Ryd(3d) 0.001884583 - 1.830781923 Hartree
204 O13 Ryd(4d) 0.000002748 - 6.922641617 Hartree
205 H14 Val(1s) 0.777572219 - 0.039605304 Hartree
206 H14 Ryd(2s) 0.001280051 - 0.578933377 Hartree
207 H14 Ryd(3s) 0.000037413 - 2.318371179 Hartree
208 H14 Ryd(2p) 0.000120150 - 2.007942527 Hartree
209 H14 Ryd(2p) 0.000056941 - 1.988372758 Hartree
210 H14 Ryd(2p) 0.000541385 - 2.516814738 Hartree
211 H15 Val(1s) 0.805005600 - 0.030446747 Hartree
212 H15 Ryd(2s) 0.001431859 - 0.576103229 Hartree
213 H15 Ryd(3s) 0.000036091 - 2.326862116 Hartree
214 H15 Ryd(2p) 0.000099196 - 2.026353655 Hartree
215 H15 Ryd(2p) 0.000500996 - 2.484725602 Hartree
216 H15 Ryd(2p) 0.000109310 - 2.019097512 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999986069 - -10.182537941 Hartree
2 CR(1)C2 s(100.00%) 1.999986690 - -10.169183873 Hartree
3 CR(1)C3 s(100.00%) 1.999986337 - -10.161614330 Hartree
4 CR(1)C9 s(100.00%) 1.999985918 - -10.276624808 Hartree
5 CR(1)N10 s(100.00%) 1.999992565 - -14.340933286 Hartree
6 CR(1)O13 s(100.00%) 1.999994519 - -19.088933227 Hartree
7 LP(1)N10 s(0.45%)p99.99(99.52%)d0.06(0.03%) 1.758782286 - -0.274619967 Hartree
8 LP(1)O13 s(59.32%)p0.68(40.60%)d0.00(0.08%) 1.979435773 - -0.541926396 Hartree
9 LP(2)O13 s(0.01%)p99.99(99.72%)d25.25(0.27%) 1.868351676 - -0.247905528 Hartree
10 BD(1)C1(C2) 1s(29.48%)p2.39(70.44%)d0.00(0.08%) 1.020738579 - -0.079513031 Hartree
11 BD(1)C2(C1) 2s(27.65%)p2.61(72.25%)d0.00(0.10%) 0.970404932 - -0.063537192 Hartree
12 BD(1)C1(C9) 1s(26.13%)p2.82(73.72%)d0.01(0.15%) 1.043936196 - -0.092835179 Hartree
13 BD(1)C9(C1) 9s(35.94%)p1.78(64.01%)d0.00(0.05%) 1.000854447 - -0.089395554 Hartree
14 BD(1)C1(H14) 1s(21.67%)p3.61(78.24%)d0.00(0.08%) 1.200391257 - -0.129849578 Hartree
15 BD(1)H14(C1) 14s(99.94%)p0.00(0.06%) 0.778062318 - 0.041010173 Hartree
16 BD(1)C1(H15) 1s(22.74%)p3.39(77.18%)d0.00(0.08%) 1.189074825 - -0.127408119 Hartree
17 BD(1)H15(C1) 15s(99.94%)p0.00(0.06%) 0.805520776 - 0.031994622 Hartree
18 BD(1)C2(C3) 2s(28.59%)p2.50(71.33%)d0.00(0.09%) 1.008292794 - -0.070419641 Hartree
19 BD(1)C3(C2) 3s(30.19%)p2.31(69.69%)d0.00(0.11%) 0.986475516 - -0.062520719 Hartree
20 BD(1)C2(H7) 2s(21.66%)p3.61(78.25%)d0.00(0.09%) 1.189270080 - -0.109499647 Hartree
21 BD(1)H7(C2) 7s(99.93%)p0.00(0.07%) 0.805326958 - 0.051280586 Hartree
22 BD(1)C2(H8) 2s(22.21%)p3.50(77.70%)d0.00(0.09%) 1.210760624 - -0.109267218 Hartree
23 BD(1)H8(C2) 8s(99.93%)p0.00(0.07%) 0.782249201 - 0.072005541 Hartree
24 BD(1)C3(H4) 3s(23.28%)p3.29(76.63%)d0.00(0.09%) 1.199189076 - -0.113673836 Hartree
25 BD(1)H4(C3) 4s(99.96%)p0.00(0.04%) 0.795133933 - 0.055049381 Hartree
26 BD(1)C3(H5) 3s(23.27%)p3.29(76.64%)d0.00(0.09%) 1.193549431 - -0.115675747 Hartree
27 BD(1)H5(C3) 5s(99.95%)p0.00(0.05%) 0.804965053 - 0.049738962 Hartree
28 BD(1)C3(H6) 3s(23.26%)p3.29(76.64%)d0.00(0.09%) 1.191335304 - -0.115464395 Hartree
29 BD(1)H6(C3) 6s(99.95%)p0.00(0.05%) 0.808038899 - 0.047549775 Hartree
30 BD(1)C9(N10) 9s(30.71%)p2.25(69.19%)d0.00(0.10%) 0.803494859 - -0.014096670 Hartree
31 BD(1)N10(C9) 10s(39.55%)p1.52(60.24%)d0.01(0.21%) 1.262406435 - -0.276506502 Hartree
32 BD(1)C9(O13) 9s(32.28%)p2.09(67.59%)d0.00(0.13%) 0.713907803 - 0.080729617 Hartree
33 BD(1)O13(C9) 13s(39.33%)p1.53(60.22%)d0.01(0.46%) 1.302190104 - -0.355910444 Hartree
34 BD(2)C9(O13) 9s(1.02%)p97.13(98.78%)d0.20(0.20%) 0.764976732 - -0.104735610 Hartree
35 BD(2)O13(C9) 13s(1.30%)p75.42(98.36%)d0.26(0.34%) 1.485502715 - -0.240818792 Hartree
36 BD(1)N10(H11) 10s(30.31%)p2.29(69.57%)d0.00(0.12%) 1.389629622 - -0.320259336 Hartree
37 BD(1)H11(N10) 11s(99.94%)p0.00(0.06%) 0.610110018 - 0.089353680 Hartree
38 BD(1)N10(H12) 10s(29.49%)p2.39(70.39%)d0.00(0.11%) 1.401436909 - -0.318406191 Hartree
39 BD(1)H12(N10) 12s(99.94%)p0.00(0.06%) 0.598980744 - 0.101054218 Hartree
40 RY(1)C1 s(1.38%)p68.39(94.70%)d2.83(3.92%) 0.003323760 - 0.782012586 Hartree
41 RY(2)C1 s(5.89%)p14.68(86.53%)d1.28(7.57%) 0.002756351 - 0.730304536 Hartree
42 RY(3)C1 s(4.95%)p16.59(82.20%)d2.59(12.85%) 0.001290621 - 0.606826153 Hartree
43 RY(4)C1 s(60.83%)p0.35(21.07%)d0.30(18.10%) 0.001105426 - 1.284523136 Hartree
44 RY(5)C1 s(40.02%)p1.01(40.39%)d0.49(19.59%) 0.000442003 - 1.365738625 Hartree
45 RY(6)C1 s(12.92%)p1.66(21.48%)d5.08(65.60%) 0.000248047 - 1.632397725 Hartree
46 RY(7)C1 s(9.46%)p3.24(30.67%)d6.33(59.88%) 0.000210243 - 2.592451588 Hartree
47 RY(8)C1 s(0.62%)p24.98(15.45%)d99.99(83.93%) 0.000168621 - 2.134512219 Hartree
48 RY(9)C1 s(2.40%)p17.76(42.56%)d22.97(55.04%) 0.000104614 - 2.490539694 Hartree
49 RY(10)C1 s(4.99%)p5.26(26.25%)d13.77(68.76%) 0.000083203 - 2.149181478 Hartree
50 RY(11)C1 s(0.45%)p99.99(60.22%)d86.77(39.32%) 0.000050807 - 2.884133387 Hartree
51 RY(12)C1 s(8.56%)p3.62(31.03%)d7.05(60.40%) 0.000018781 - 2.471604984 Hartree
52 RY(13)C1 s(26.97%)p1.97(53.05%)d0.74(19.99%) 0.000008832 - 3.983492323 Hartree
53 RY(14)C1 s(1.85%)p18.84(34.84%)d34.24(63.31%) 0.000005667 - 3.002617281 Hartree
54 RY(15)C1 s(0.17%)p99.99(45.52%)d99.99(54.31%) 0.000000527 - 1.633932099 Hartree
55 RY(16)C1 s(14.16%)p1.58(22.39%)d4.48(63.45%) 0.000000898 - 4.548939026 Hartree
56 RY(17)C1 s(5.98%)p4.74(28.34%)d10.97(65.67%) 0.000000037 - 4.109461710 Hartree
57 RY(18)C1 s(7.77%)p5.70(44.28%)d6.17(47.95%) 0.000000225 - 2.948174544 Hartree
58 RY(19)C1 s(34.30%)p1.00(34.34%)d0.91(31.36%) 0.000000000 - 8.859585350 Hartree
59 RY(20)C1 s(50.79%)p0.69(34.86%)d0.28(14.34%) 0.000000000 - 12.340665557 Hartree
60 RY(21)C1 s(1.24%)p36.11(44.90%)d43.31(53.86%) 0.000000006 - 3.179892672 Hartree
61 RY(22)C1 s(4.25%)p1.26(5.35%)d21.25(90.39%) 0.000000004 - 3.514951969 Hartree
62 RY(1)C2 s(12.78%)p6.46(82.54%)d0.37(4.67%) 0.003025312 - 0.874921557 Hartree
63 RY(2)C2 s(0.46%)p99.99(91.89%)d16.76(7.65%) 0.002478206 - 0.761819695 Hartree
64 RY(3)C2 s(10.77%)p5.49(59.09%)d2.80(30.14%) 0.000942958 - 1.384102761 Hartree
65 RY(4)C2 s(23.17%)p2.18(50.56%)d1.13(26.27%) 0.000316261 - 1.307170250 Hartree
66 RY(5)C2 s(0.16%)p99.99(16.58%)d99.99(83.26%) 0.000257115 - 2.693272800 Hartree
67 RY(6)C2 s(31.68%)p0.76(24.09%)d1.40(44.24%) 0.000180944 - 2.085587210 Hartree
68 RY(7)C2 s(5.32%)p12.57(66.93%)d5.21(27.75%) 0.000132247 - 2.503718108 Hartree
69 RY(8)C2 s(28.41%)p0.60(16.95%)d1.92(54.65%) 0.000092537 - 1.829922837 Hartree
70 RY(9)C2 s(6.96%)p3.98(27.74%)d9.38(65.29%) 0.000046127 - 2.161288449 Hartree
71 RY(10)C2 s(5.75%)p8.13(46.77%)d8.25(47.47%) 0.000026432 - 1.469909984 Hartree
72 RY(11)C2 s(9.86%)p3.00(29.59%)d6.14(60.55%) 0.000022846 - 1.510313796 Hartree
73 RY(12)C2 s(13.53%)p3.91(52.86%)d2.48(33.60%) 0.000003982 - 2.082078079 Hartree
74 RY(13)C2 s(10.83%)p2.72(29.49%)d5.51(59.68%) 0.000002715 - 2.179568415 Hartree
75 RY(14)C2 s(24.07%)p1.59(38.16%)d1.57(37.77%) 0.000000354 - 4.864922126 Hartree
76 RY(15)C2 s(9.83%)p5.96(58.59%)d3.21(31.57%) 0.000000012 - 1.939650476 Hartree
77 RY(16)C2 s(18.44%)p1.88(34.68%)d2.54(46.88%) 0.000000005 - 5.349048791 Hartree
78 RY(17)C2 s(10.02%)p4.23(42.37%)d4.75(47.61%) 0.000000000 - 3.890353058 Hartree
79 RY(18)C2 s(22.79%)p1.95(44.43%)d1.44(32.77%) 0.000000000 - 5.879473675 Hartree
80 RY(19)C2 s(29.03%)p0.25(7.38%)d2.19(63.59%) 0.000000000 - 8.968819375 Hartree
81 RY(20)C2 s(6.02%)p5.17(31.11%)d10.44(62.87%) 0.000000181 - 3.699871542 Hartree
82 RY(21)C2 s(12.54%)p3.09(38.76%)d3.88(48.71%) 0.000001073 - 2.577329093 Hartree
83 RY(22)C2 s(7.46%)p1.33(9.90%)d11.07(82.64%) 0.000000546 - 3.720486924 Hartree
84 RY(1)C3 s(5.56%)p15.98(88.87%)d1.00(5.57%) 0.002310236 - 0.750794192 Hartree
85 RY(2)C3 s(0.01%)p1.00(80.04%)d0.25(19.95%) 0.000807430 - 0.973749802 Hartree
86 RY(3)C3 s(3.21%)p24.86(79.84%)d5.28(16.95%) 0.000151643 - 2.396318255 Hartree
87 RY(4)C3 s(0.63%)p11.40(7.14%)d99.99(92.24%) 0.000080382 - 1.117747751 Hartree
88 RY(5)C3 s(37.82%)p0.64(24.03%)d1.01(38.16%) 0.000061785 - 1.490360288 Hartree
89 RY(6)C3 s(2.87%)p22.55(64.75%)d11.28(32.38%) 0.000037506 - 0.759088848 Hartree
90 RY(7)C3 s(31.32%)p0.48(15.06%)d1.71(53.62%) 0.000009180 - 1.495166625 Hartree
91 RY(8)C3 s(15.64%)p1.35(21.05%)d4.05(63.31%) 0.000004709 - 1.413778968 Hartree
92 RY(9)C3 s(17.10%)p1.77(30.23%)d3.08(52.66%) 0.000002005 - 2.434789467 Hartree
93 RY(10)C3 s(26.96%)p0.68(18.34%)d2.03(54.70%) 0.000002881 - 1.433127001 Hartree
94 RY(11)C3 s(13.73%)p2.67(36.66%)d3.61(49.61%) 0.000000382 - 1.966491734 Hartree
95 RY(12)C3 s(6.48%)p7.75(50.24%)d6.68(43.28%) 0.000000000 - 3.096706336 Hartree
96 RY(13)C3 s(4.89%)p15.97(78.13%)d3.47(16.98%) 0.000000129 - 3.090731565 Hartree
97 RY(14)C3 s(9.03%)p2.66(24.04%)d7.41(66.93%) 0.000000000 - 3.591522599 Hartree
98 RY(15)C3 s(24.01%)p2.23(53.58%)d0.93(22.41%) 0.000000265 - 6.024888165 Hartree
99 RY(16)C3 s(19.57%)p2.17(42.43%)d1.94(37.99%) 0.000001124 - 2.877099852 Hartree
100 RY(17)C3 s(9.16%)p5.60(51.27%)d4.32(39.58%) 0.000000036 - 4.727442980 Hartree
101 RY(18)C3 s(17.33%)p1.99(34.49%)d2.78(48.18%) 0.000000159 - 2.242098076 Hartree
102 RY(19)C3 s(27.99%)p1.09(30.59%)d1.48(41.42%) 0.000000010 - 8.149018945 Hartree
103 RY(20)C3 s(16.52%)p2.01(33.27%)d3.04(50.21%) 0.000000000 - 5.264473883 Hartree
104 RY(21)C3 s(0.09%)p99.99(12.34%)d99.99(87.57%) 0.000000000 - 3.341815622 Hartree
105 RY(22)C3 s(10.06%)p2.39(24.03%)d6.55(65.90%) 0.000000641 - 3.585124780 Hartree
106 RY(1)H4 s(94.55%)p0.06(5.45%) 0.000598171 - 0.528621676 Hartree
107 RY(2)H4 s(29.08%)p2.44(70.92%) 0.000072341 - 2.117342291 Hartree
108 RY(3)H4 s(0.03%)p99.99(99.97%) 0.000045443 - 1.894115793 Hartree
109 RY(4)H4 s(15.28%)p5.54(84.72%) 0.000014282 - 2.436456242 Hartree
110 RY(5)H4 s(61.11%)p0.64(38.89%) 0.000011530 - 2.145462343 Hartree
111 RY(1)H5 s(97.86%)p0.02(2.14%) 0.001009721 - 0.523444452 Hartree
112 RY(2)H5 s(37.71%)p1.65(62.29%) 0.000078673 - 2.175250140 Hartree
113 RY(3)H5 s(6.35%)p14.74(93.65%) 0.000050110 - 1.983088551 Hartree
114 RY(4)H5 s(6.47%)p14.44(93.53%) 0.000029735 - 2.354386040 Hartree
115 RY(5)H5 s(51.65%)p0.94(48.35%) 0.000016687 - 2.097976128 Hartree
116 RY(1)H6 s(98.10%)p0.02(1.90%) 0.000995428 - 0.507770841 Hartree
117 RY(2)H6 s(36.12%)p1.77(63.88%) 0.000079583 - 2.151462760 Hartree
118 RY(3)H6 s(9.63%)p9.39(90.37%) 0.000052782 - 2.048095561 Hartree
119 RY(4)H6 s(2.43%)p40.18(97.57%) 0.000030712 - 2.333604065 Hartree
120 RY(5)H6 s(53.77%)p0.86(46.23%) 0.000018109 - 2.088673469 Hartree
121 RY(1)H7 s(98.93%)p0.01(1.07%) 0.001828677 - 0.481298081 Hartree
122 RY(2)H7 s(0.61%)p99.99(99.39%) 0.000122401 - 2.025099707 Hartree
123 RY(3)H7 s(29.78%)p2.36(70.22%) 0.000072402 - 2.192355341 Hartree
124 RY(4)H7 s(1.24%)p79.52(98.76%) 0.000024357 - 2.436643311 Hartree
125 RY(5)H7 s(69.51%)p0.44(30.49%) 0.000011638 - 2.267340287 Hartree
126 RY(1)H8 s(98.63%)p0.01(1.37%) 0.001685508 - 0.576880781 Hartree
127 RY(2)H8 s(20.45%)p3.89(79.55%) 0.000158110 - 2.095275599 Hartree
128 RY(3)H8 s(45.04%)p1.22(54.96%) 0.000072062 - 2.282439668 Hartree
129 RY(4)H8 s(33.98%)p1.94(66.02%) 0.000026434 - 2.116705924 Hartree
130 RY(5)H8 s(1.98%)p49.62(98.02%) 0.000022243 - 2.384255657 Hartree
131 RY(1)C9 s(13.78%)p6.20(85.46%)d0.06(0.76%) 0.015156579 - 1.007546486 Hartree
132 RY(2)C9 s(1.15%)p66.84(76.86%)d19.13(21.99%) 0.006515266 - 1.506909549 Hartree
133 RY(3)C9 s(1.00%)p22.08(21.97%)d77.40(77.03%) 0.003081817 - 1.896699601 Hartree
134 RY(4)C9 s(5.12%)p5.70(29.18%)d12.84(65.70%) 0.002020728 - 2.257342506 Hartree
135 RY(5)C9 s(20.16%)p1.86(37.49%)d2.10(42.35%) 0.001449353 - 1.657650666 Hartree
136 RY(6)C9 s(31.83%)p0.85(27.17%)d1.29(41.00%) 0.001059620 - 2.128022131 Hartree
137 RY(7)C9 s(33.90%)p0.64(21.85%)d1.31(44.25%) 0.000383166 - 4.463208174 Hartree
138 RY(8)C9 s(15.39%)p1.28(19.70%)d4.22(64.91%) 0.000216959 - 3.432356965 Hartree
139 RY(9)C9 s(2.70%)p5.95(16.09%)d30.04(81.21%) 0.000057320 - 2.319597126 Hartree
140 RY(10)C9 s(24.36%)p1.42(34.55%)d1.69(41.09%) 0.000048798 - 3.759605568 Hartree
141 RY(11)C9 s(6.69%)p3.34(22.35%)d10.60(70.96%) 0.000015059 - 2.644198175 Hartree
142 RY(12)C9 s(7.43%)p7.00(52.04%)d5.45(40.53%) 0.000008053 - 1.994716905 Hartree
143 RY(13)C9 s(7.82%)p5.38(42.09%)d6.40(50.09%) 0.000004164 - 2.541712208 Hartree
144 RY(14)C9 s(6.01%)p4.51(27.07%)d11.14(66.92%) 0.000002163 - 3.255062960 Hartree
145 RY(15)C9 s(2.41%)p26.55(64.09%)d13.88(33.50%) 0.000001154 - 1.827498330 Hartree
146 RY(16)C9 s(13.67%)p3.70(50.65%)d2.61(35.68%) 0.000001936 - 2.231395045 Hartree
147 RY(17)C9 s(6.66%)p11.96(79.64%)d2.06(13.71%) 0.000000002 - 2.537211937 Hartree
148 RY(18)C9 s(38.13%)p0.91(34.75%)d0.71(27.12%) 0.000000069 - 4.790540190 Hartree
149 RY(19)C9 s(15.74%)p4.52(71.12%)d0.83(13.14%) 0.000000000 - 1.507532028 Hartree
150 RY(20)C9 s(0.48%)p50.35(24.11%)d99.99(75.41%) 0.000000000 - 2.066719427 Hartree
151 RY(21)C9 s(3.89%)p5.62(21.85%)d19.08(74.26%) 0.000000135 - 2.839924152 Hartree
152 RY(22)C9 s(41.73%)p0.97(40.35%)d0.43(17.92%) 0.000000387 - 1.600488713 Hartree
153 RY(1)N10 s(3.26%)p28.02(91.49%)d1.61(5.25%) 0.002497823 - 1.016445494 Hartree
154 RY(2)N10 s(0.09%)p99.99(91.28%)d99.91(8.63%) 0.002012465 - 0.532705682 Hartree
155 RY(3)N10 s(26.12%)p2.08(54.27%)d0.75(19.60%) 0.000888689 - 1.213337678 Hartree
156 RY(4)N10 s(7.83%)p4.40(34.47%)d7.36(57.69%) 0.000304751 - 1.525212004 Hartree
157 RY(5)N10 s(14.13%)p2.31(32.66%)d3.77(53.21%) 0.000190457 - 1.412462012 Hartree
158 RY(6)N10 s(10.48%)p2.44(25.56%)d6.11(63.96%) 0.000091195 - 1.423478049 Hartree
159 RY(7)N10 s(10.41%)p7.02(73.08%)d1.59(16.52%) 0.000027181 - 1.167584120 Hartree
160 RY(8)N10 s(1.64%)p34.20(56.16%)d25.70(42.20%) 0.000017475 - 2.343266444 Hartree
161 RY(9)N10 s(29.61%)p1.18(34.94%)d1.20(35.44%) 0.000013983 - 2.147335733 Hartree
162 RY(10)N10 s(36.74%)p0.72(26.32%)d1.01(36.94%) 0.000009615 - 2.076712763 Hartree
163 RY(11)N10 s(9.31%)p5.16(47.99%)d4.59(42.70%) 0.000005443 - 1.267419986 Hartree
164 RY(12)N10 s(26.26%)p1.86(48.82%)d0.95(24.93%) 0.000002205 - 2.241749388 Hartree
165 RY(13)N10 s(5.60%)p14.20(79.48%)d2.67(14.92%) 0.000000003 - 5.147297183 Hartree
166 RY(14)N10 s(2.60%)p8.81(22.90%)d28.65(74.50%) 0.000000047 - 5.078417450 Hartree
167 RY(15)N10 s(32.40%)p0.96(31.21%)d1.12(36.39%) 0.000000011 - 13.704403456 Hartree
168 RY(16)N10 s(51.95%)p0.28(14.37%)d0.65(33.68%) 0.000000000 - 20.311907396 Hartree
169 RY(17)N10 s(4.12%)p2.21(9.09%)d21.05(86.79%) 0.000000000 - 5.429156831 Hartree
170 RY(18)N10 s(1.60%)p24.34(38.97%)d37.12(59.43%) 0.000000199 - 2.031076689 Hartree
171 RY(19)N10 s(0.04%)p18.74(0.68%)d99.99(99.28%) 0.000000000 - 4.743557953 Hartree
172 RY(20)N10 s(17.97%)p1.80(32.28%)d2.77(49.75%) 0.000000821 - 3.498086524 Hartree
173 RY(21)N10 s(0.58%)p68.47(39.76%)d99.99(59.66%) 0.000000393 - 3.183171481 Hartree
174 RY(22)N10 s(7.44%)p1.95(14.48%)d10.49(78.08%) 0.000000143 - 5.809467872 Hartree
175 RY(1)H11 s(13.93%)p6.18(86.07%) 0.000614247 - 1.655996986 Hartree
176 RY(2)H11 s(83.62%)p0.20(16.38%) 0.000606846 - 1.076498884 Hartree
177 RY(3)H11 s(71.12%)p0.41(28.88%) 0.000212610 - 2.383923306 Hartree
178 RY(4)H11 s(2.96%)p32.75(97.04%) 0.000052224 - 2.070364205 Hartree
179 RY(5)H11 s(28.42%)p2.52(71.58%) 0.000016272 - 2.361551396 Hartree
180 RY(1)H12 s(99.51%)p0.00(0.49%) 0.002324082 - 0.579663906 Hartree
181 RY(2)H12 s(3.17%)p30.52(96.83%) 0.000504350 - 1.804268364 Hartree
182 RY(3)H12 s(73.02%)p0.37(26.98%) 0.000268867 - 2.409995388 Hartree
183 RY(4)H12 s(0.54%)p99.99(99.46%) 0.000037782 - 2.071852013 Hartree
184 RY(5)H12 s(23.82%)p3.20(76.18%) 0.000008574 - 2.385600174 Hartree
185 RY(1)O13 s(2.96%)p32.47(95.99%)d0.35(1.05%) 0.003722026 - 0.720245710 Hartree
186 RY(2)O13 s(0.17%)p99.99(95.24%)d27.63(4.59%) 0.000902746 - 0.679794838 Hartree
187 RY(3)O13 s(24.47%)p2.80(68.47%)d0.29(7.05%) 0.000400674 - 0.827040619 Hartree
188 RY(4)O13 s(40.14%)p1.03(41.40%)d0.46(18.47%) 0.000189709 - 2.246259927 Hartree
189 RY(5)O13 s(13.19%)p2.93(38.59%)d3.66(48.22%) 0.000090054 - 1.808934370 Hartree
190 RY(6)O13 s(15.18%)p2.00(30.36%)d3.59(54.46%) 0.000031236 - 1.592670924 Hartree
191 RY(7)O13 s(2.03%)p19.41(39.42%)d28.83(58.55%) 0.000027106 - 2.219570473 Hartree
192 RY(8)O13 s(16.84%)p1.32(22.16%)d3.62(61.00%) 0.000016496 - 1.906569417 Hartree
193 RY(9)O13 s(1.67%)p15.02(25.01%)d44.03(73.32%) 0.000012326 - 2.581809877 Hartree
194 RY(10)O13 s(18.77%)p3.15(59.17%)d1.17(22.05%) 0.000007333 - 2.014360871 Hartree
195 RY(11)O13 s(40.84%)p0.69(28.15%)d0.76(31.01%) 0.000004566 - 2.660609745 Hartree
196 RY(12)O13 s(1.83%)p27.56(50.57%)d25.94(47.59%) 0.000000090 - 6.401682481 Hartree
197 RY(13)O13 s(6.28%)p8.58(53.83%)d6.36(39.90%) 0.000000443 - 4.958932939 Hartree
198 RY(14)O13 s(5.42%)p14.10(76.47%)d3.34(18.11%) 0.000001219 - 3.270059013 Hartree
199 RY(15)O13 s(5.78%)p9.37(54.17%)d6.93(40.05%) 0.000000005 - 6.870044045 Hartree
200 RY(16)O13 s(18.73%)p1.31(24.46%)d3.03(56.81%) 0.000000158 - 9.118643673 Hartree
201 RY(17)O13 s(8.64%)p1.29(11.12%)d9.29(80.25%) 0.000000000 - 7.982348984 Hartree
202 RY(18)O13 s(16.40%)p0.26(4.33%)d4.83(79.27%) 0.000000001 - 13.682051020 Hartree
203 RY(19)O13 s(6.49%)p2.52(16.33%)d11.90(77.18%) 0.000000046 - 6.499496310 Hartree
204 RY(20)O13 s(9.19%)p3.99(36.62%)d5.90(54.20%) 0.000000000 - 9.219816917 Hartree
205 RY(21)O13 s(39.89%)p0.49(19.55%)d1.02(40.56%) 0.000000028 - 21.564242456 Hartree
206 RY(22)O13 s(5.13%)p1.89(9.69%)d16.60(85.18%) 0.000000000 - 8.740717381 Hartree
207 RY(1)H14 s(98.89%)p0.01(1.11%) 0.001298330 - 0.587738235 Hartree
208 RY(2)H14 s(1.02%)p97.39(98.98%) 0.000118154 - 2.027200928 Hartree
209 RY(3)H14 s(39.82%)p1.51(60.18%) 0.000068128 - 2.165598973 Hartree
210 RY(4)H14 s(1.27%)p77.82(98.73%) 0.000045763 - 2.430765271 Hartree
211 RY(5)H14 s(59.06%)p0.69(40.94%) 0.000015465 - 2.197726303 Hartree
212 RY(1)H15 s(98.97%)p0.01(1.03%) 0.001451654 - 0.585225730 Hartree
213 RY(2)H15 s(1.73%)p56.72(98.27%) 0.000087742 - 2.008648189 Hartree
214 RY(3)H15 s(37.15%)p1.69(62.85%) 0.000059921 - 2.305973535 Hartree
215 RY(4)H15 s(3.88%)p24.79(96.12%) 0.000043708 - 2.345503159 Hartree
216 RY(5)H15 s(58.34%)p0.71(41.66%) 0.000019252 - 2.186243627 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999986069 - -10.182537941 Hartree
2 CR(1)C2 2 1.999986690 - -10.169183873 Hartree
3 CR(1)C3 3 1.999986337 - -10.161614330 Hartree
4 CR(1)C9 4 1.999985918 - -10.276624808 Hartree
5 CR(1)N10 5 1.999992565 - -14.340933286 Hartree
6 CR(1)O13 6 1.999994519 - -19.088933227 Hartree
7 LP(1)N10 7 1.758782286 - -0.274619967 Hartree
8 LP(1)O13 8 1.979435773 - -0.541926396 Hartree
9 LP(2)O13 9 1.868351676 - -0.247905528 Hartree
10 BD(1)C1-C2 10, 11 1.979193464 - -0.526607326 Hartree
11 BD(1)C1-C9 12, 13 1.980296524 - -0.561344351 Hartree
12 BD(1)C1-H14 14, 15 1.963597809 - -0.473194976 Hartree
13 BD(1)C1-H15 16, 17 1.980078057 - -0.480941362 Hartree
14 BD(1)C2-C3 18, 19 1.989086038 - -0.523564954 Hartree
15 BD(1)C2-H7 20, 21 1.978743086 - -0.455545272 Hartree
16 BD(1)C2-H8 22, 23 1.977355313 - -0.451449376 Hartree
17 BD(1)C3-H4 24, 25 1.988882828 - -0.463971206 Hartree
18 BD(1)C3-H5 26, 27 1.989594787 - -0.464922733 Hartree
19 BD(1)C3-H6 28, 29 1.990215884 - -0.465612117 Hartree
20 BD(1)C9-N10 30, 31 1.995452003 - -0.740235959 Hartree
21 BD(1)C9-O13 32, 33 1.993985028 - -0.877688567 Hartree
22 BD(2)C9-O13 34, 35 1.992039489 - -0.381967557 Hartree
23 BD(1)N10-H11 36, 37 1.990774732 - -0.641159756 Hartree
24 BD(1)N10-H12 38, 39 1.990788426 - -0.630785244 Hartree
25 BD*(1)C1-C2 0.011950047 - 0.383557103 Hartree
26 BD*(1)C1-C9 0.064494120 - 0.379113618 Hartree
27 BD*(1)C1-H14 0.014855766 - 0.384355571 Hartree
28 BD*(1)C1-H15 0.014517544 - 0.385527864 Hartree
29 BD*(1)C2-C3 0.005682271 - 0.390624594 Hartree
30 BD*(1)C2-H7 0.015853951 - 0.397326210 Hartree
31 BD*(1)C2-H8 0.015654513 - 0.414187699 Hartree
32 BD*(1)C3-H4 0.005440180 - 0.405346751 Hartree
33 BD*(1)C3-H5 0.008919696 - 0.398985948 Hartree
34 BD*(1)C3-H6 0.009158319 - 0.397697498 Hartree
35 BD*(1)C9-N10 0.070449291 - 0.449632787 Hartree
36 BD*(1)C9-O13 0.022112879 - 0.602507741 Hartree
37 BD*(2)C9-O13 0.258439958 β 0.036413155 Hartree
38 BD*(1)N10-H11 0.008964908 β 0.410254100 Hartree
39 BD*(1)N10-H12 0.009629227 β 0.413433271 Hartree
40 RY(1)C1 40 0.003323760 β 0.782012586 Hartree
41 RY(2)C1 41 0.002756351 β 0.730304536 Hartree
42 RY(3)C1 42 0.001290621 β 0.606826153 Hartree
43 RY(4)C1 43 0.001105426 β 1.284523136 Hartree
44 RY(5)C1 44 0.000442003 β 1.365738625 Hartree
45 RY(6)C1 45 0.000248047 β 1.632397725 Hartree
46 RY(7)C1 46 0.000210243 β 2.592451588 Hartree
47 RY(8)C1 47 0.000168621 β 2.134512219 Hartree
48 RY(9)C1 48 0.000104614 β 2.490539694 Hartree
49 RY(10)C1 49 0.000083203 β 2.149181478 Hartree
50 RY(11)C1 50 0.000050807 β 2.884133387 Hartree
51 RY(12)C1 51 0.000018781 β 2.471604984 Hartree
52 RY(13)C1 52 0.000008832 β 3.983492323 Hartree
53 RY(14)C1 53 0.000005667 β 3.002617281 Hartree
54 RY(15)C1 54 0.000000527 β 1.633932099 Hartree
55 RY(16)C1 55 0.000000898 β 4.548939026 Hartree
56 RY(17)C1 56 0.000000037 β 4.109461710 Hartree
57 RY(18)C1 57 0.000000225 β 2.948174544 Hartree
58 RY(19)C1 58 0.000000000 β 8.859585350 Hartree
59 RY(20)C1 59 0.000000000 β 12.340665557 Hartree
60 RY(21)C1 60 0.000000006 β 3.179892672 Hartree
61 RY(22)C1 61 0.000000004 β 3.514951969 Hartree
62 RY(1)C2 62 0.003025312 β 0.874921557 Hartree
63 RY(2)C2 63 0.002478206 β 0.761819695 Hartree
64 RY(3)C2 64 0.000942958 β 1.384102761 Hartree
65 RY(4)C2 65 0.000316261 β 1.307170250 Hartree
66 RY(5)C2 66 0.000257115 β 2.693272800 Hartree
67 RY(6)C2 67 0.000180944 β 2.085587210 Hartree
68 RY(7)C2 68 0.000132247 β 2.503718108 Hartree
69 RY(8)C2 69 0.000092537 β 1.829922837 Hartree
70 RY(9)C2 70 0.000046127 β 2.161288449 Hartree
71 RY(10)C2 71 0.000026432 β 1.469909984 Hartree
72 RY(11)C2 72 0.000022846 β 1.510313796 Hartree
73 RY(12)C2 73 0.000003982 β 2.082078079 Hartree
74 RY(13)C2 74 0.000002715 β 2.179568415 Hartree
75 RY(14)C2 75 0.000000354 β 4.864922126 Hartree
76 RY(15)C2 76 0.000000012 β 1.939650476 Hartree
77 RY(16)C2 77 0.000000005 β 5.349048791 Hartree
78 RY(17)C2 78 0.000000000 β 3.890353058 Hartree
79 RY(18)C2 79 0.000000000 β 5.879473675 Hartree
80 RY(19)C2 80 0.000000000 β 8.968819375 Hartree
81 RY(20)C2 81 0.000000181 β 3.699871542 Hartree
82 RY(21)C2 82 0.000001073 β 2.577329093 Hartree
83 RY(22)C2 83 0.000000546 β 3.720486924 Hartree
84 RY(1)C3 84 0.002310236 β 0.750794192 Hartree
85 RY(2)C3 85 0.000807430 β 0.973749802 Hartree
86 RY(3)C3 86 0.000151643 β 2.396318255 Hartree
87 RY(4)C3 87 0.000080382 β 1.117747751 Hartree
88 RY(5)C3 88 0.000061785 β 1.490360288 Hartree
89 RY(6)C3 89 0.000037506 β 0.759088848 Hartree
90 RY(7)C3 90 0.000009180 β 1.495166625 Hartree
91 RY(8)C3 91 0.000004709 β 1.413778968 Hartree
92 RY(9)C3 92 0.000002005 β 2.434789467 Hartree
93 RY(10)C3 93 0.000002881 β 1.433127001 Hartree
94 RY(11)C3 94 0.000000382 β 1.966491734 Hartree
95 RY(12)C3 95 0.000000000 β 3.096706336 Hartree
96 RY(13)C3 96 0.000000129 β 3.090731565 Hartree
97 RY(14)C3 97 0.000000000 β 3.591522599 Hartree
98 RY(15)C3 98 0.000000265 β 6.024888165 Hartree
99 RY(16)C3 99 0.000001124 β 2.877099852 Hartree
100 RY(17)C3 100 0.000000036 β 4.727442980 Hartree
101 RY(18)C3 101 0.000000159 β 2.242098076 Hartree
102 RY(19)C3 102 0.000000010 β 8.149018945 Hartree
103 RY(20)C3 103 0.000000000 β 5.264473883 Hartree
104 RY(21)C3 104 0.000000000 β 3.341815622 Hartree
105 RY(22)C3 105 0.000000641 β 3.585124780 Hartree
106 RY(1)H4 106 0.000598171 β 0.528621676 Hartree
107 RY(2)H4 107 0.000072341 β 2.117342291 Hartree
108 RY(3)H4 108 0.000045443 β 1.894115793 Hartree
109 RY(4)H4 109 0.000014282 β 2.436456242 Hartree
110 RY(5)H4 110 0.000011530 β 2.145462343 Hartree
111 RY(1)H5 111 0.001009721 β 0.523444452 Hartree
112 RY(2)H5 112 0.000078673 β 2.175250140 Hartree
113 RY(3)H5 113 0.000050110 β 1.983088551 Hartree
114 RY(4)H5 114 0.000029735 β 2.354386040 Hartree
115 RY(5)H5 115 0.000016687 β 2.097976128 Hartree
116 RY(1)H6 116 0.000995428 β 0.507770841 Hartree
117 RY(2)H6 117 0.000079583 β 2.151462760 Hartree
118 RY(3)H6 118 0.000052782 β 2.048095561 Hartree
119 RY(4)H6 119 0.000030712 β 2.333604065 Hartree
120 RY(5)H6 120 0.000018109 β 2.088673469 Hartree
121 RY(1)H7 121 0.001828677 β 0.481298081 Hartree
122 RY(2)H7 122 0.000122401 β 2.025099707 Hartree
123 RY(3)H7 123 0.000072402 β 2.192355341 Hartree
124 RY(4)H7 124 0.000024357 β 2.436643311 Hartree
125 RY(5)H7 125 0.000011638 β 2.267340287 Hartree
126 RY(1)H8 126 0.001685508 β 0.576880781 Hartree
127 RY(2)H8 127 0.000158110 β 2.095275599 Hartree
128 RY(3)H8 128 0.000072062 β 2.282439668 Hartree
129 RY(4)H8 129 0.000026434 β 2.116705924 Hartree
130 RY(5)H8 130 0.000022243 β 2.384255657 Hartree
131 RY(1)C9 131 0.015156579 β 1.007546486 Hartree
132 RY(2)C9 132 0.006515266 β 1.506909549 Hartree
133 RY(3)C9 133 0.003081817 β 1.896699601 Hartree
134 RY(4)C9 134 0.002020728 β 2.257342506 Hartree
135 RY(5)C9 135 0.001449353 β 1.657650666 Hartree
136 RY(6)C9 136 0.001059620 β 2.128022131 Hartree
137 RY(7)C9 137 0.000383166 β 4.463208174 Hartree
138 RY(8)C9 138 0.000216959 β 3.432356965 Hartree
139 RY(9)C9 139 0.000057320 β 2.319597126 Hartree
140 RY(10)C9 140 0.000048798 β 3.759605568 Hartree
141 RY(11)C9 141 0.000015059 β 2.644198175 Hartree
142 RY(12)C9 142 0.000008053 β 1.994716905 Hartree
143 RY(13)C9 143 0.000004164 β 2.541712208 Hartree
144 RY(14)C9 144 0.000002163 β 3.255062960 Hartree
145 RY(15)C9 145 0.000001154 β 1.827498330 Hartree
146 RY(16)C9 146 0.000001936 β 2.231395045 Hartree
147 RY(17)C9 147 0.000000002 β 2.537211937 Hartree
148 RY(18)C9 148 0.000000069 β 4.790540190 Hartree
149 RY(19)C9 149 0.000000000 β 1.507532028 Hartree
150 RY(20)C9 150 0.000000000 β 2.066719427 Hartree
151 RY(21)C9 151 0.000000135 β 2.839924152 Hartree
152 RY(22)C9 152 0.000000387 β 1.600488713 Hartree
153 RY(1)N10 153 0.002497823 β 1.016445494 Hartree
154 RY(2)N10 154 0.002012465 β 0.532705682 Hartree
155 RY(3)N10 155 0.000888689 β 1.213337678 Hartree
156 RY(4)N10 156 0.000304751 β 1.525212004 Hartree
157 RY(5)N10 157 0.000190457 β 1.412462012 Hartree
158 RY(6)N10 158 0.000091195 β 1.423478049 Hartree
159 RY(7)N10 159 0.000027181 β 1.167584120 Hartree
160 RY(8)N10 160 0.000017475 β 2.343266444 Hartree
161 RY(9)N10 161 0.000013983 β 2.147335733 Hartree
162 RY(10)N10 162 0.000009615 β 2.076712763 Hartree
163 RY(11)N10 163 0.000005443 β 1.267419986 Hartree
164 RY(12)N10 164 0.000002205 β 2.241749388 Hartree
165 RY(13)N10 165 0.000000003 β 5.147297183 Hartree
166 RY(14)N10 166 0.000000047 β 5.078417450 Hartree
167 RY(15)N10 167 0.000000011 β 13.704403456 Hartree
168 RY(16)N10 168 0.000000000 β 20.311907396 Hartree
169 RY(17)N10 169 0.000000000 β 5.429156831 Hartree
170 RY(18)N10 170 0.000000199 β 2.031076689 Hartree
171 RY(19)N10 171 0.000000000 β 4.743557953 Hartree
172 RY(20)N10 172 0.000000821 β 3.498086524 Hartree
173 RY(21)N10 173 0.000000393 β 3.183171481 Hartree
174 RY(22)N10 174 0.000000143 β 5.809467872 Hartree
175 RY(1)H11 175 0.000614247 β 1.655996986 Hartree
176 RY(2)H11 176 0.000606846 β 1.076498884 Hartree
177 RY(3)H11 177 0.000212610 β 2.383923306 Hartree
178 RY(4)H11 178 0.000052224 β 2.070364205 Hartree
179 RY(5)H11 179 0.000016272 β 2.361551396 Hartree
180 RY(1)H12 180 0.002324082 β 0.579663906 Hartree
181 RY(2)H12 181 0.000504350 β 1.804268364 Hartree
182 RY(3)H12 182 0.000268867 β 2.409995388 Hartree
183 RY(4)H12 183 0.000037782 β 2.071852013 Hartree
184 RY(5)H12 184 0.000008574 β 2.385600174 Hartree
185 RY(1)O13 185 0.003722026 β 0.720245710 Hartree
186 RY(2)O13 186 0.000902746 β 0.679794838 Hartree
187 RY(3)O13 187 0.000400674 β 0.827040619 Hartree
188 RY(4)O13 188 0.000189709 β 2.246259927 Hartree
189 RY(5)O13 189 0.000090054 β 1.808934370 Hartree
190 RY(6)O13 190 0.000031236 β 1.592670924 Hartree
191 RY(7)O13 191 0.000027106 β 2.219570473 Hartree
192 RY(8)O13 192 0.000016496 β 1.906569417 Hartree
193 RY(9)O13 193 0.000012326 β 2.581809877 Hartree
194 RY(10)O13 194 0.000007333 β 2.014360871 Hartree
195 RY(11)O13 195 0.000004566 β 2.660609745 Hartree
196 RY(12)O13 196 0.000000090 β 6.401682481 Hartree
197 RY(13)O13 197 0.000000443 β 4.958932939 Hartree
198 RY(14)O13 198 0.000001219 β 3.270059013 Hartree
199 RY(15)O13 199 0.000000005 β 6.870044045 Hartree
200 RY(16)O13 200 0.000000158 β 9.118643673 Hartree
201 RY(17)O13 201 0.000000000 β 7.982348984 Hartree
202 RY(18)O13 202 0.000000001 β 13.682051020 Hartree
203 RY(19)O13 203 0.000000046 β 6.499496310 Hartree
204 RY(20)O13 204 0.000000000 β 9.219816917 Hartree
205 RY(21)O13 205 0.000000028 β 21.564242456 Hartree
206 RY(22)O13 206 0.000000000 β 8.740717381 Hartree
207 RY(1)H14 207 0.001298330 β 0.587738235 Hartree
208 RY(2)H14 208 0.000118154 β 2.027200928 Hartree
209 RY(3)H14 209 0.000068128 β 2.165598973 Hartree
210 RY(4)H14 210 0.000045763 β 2.430765271 Hartree
211 RY(5)H14 211 0.000015465 β 2.197726303 Hartree
212 RY(1)H15 212 0.001451654 β 0.585225730 Hartree
213 RY(2)H15 213 0.000087742 β 2.008648189 Hartree
214 RY(3)H15 214 0.000059921 β 2.305973535 Hartree
215 RY(4)H15 215 0.000043708 β 2.345503159 Hartree
216 RY(5)H15 216 0.000019252 β 2.186243627 Hartree

Quote

\@ The archive entry for this job was punched. THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES.