WebMO Job Summary

556528: C8H7O(-1) acetophenone enolate C1 in ethanol, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=ethanol) Geom=Connectivity
Stoichiometry C8H7O(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -384.371155385 Hartree
Dipole Moment 9.9242 Debye
Server batch (569591)
CPU time 380.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.7855417 0.12627207920
b 1.2312248 0.04106923864
c 0.9368779 0.03125088290

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.02137 Ha
2 - 2 - -10.18144 Ha
3 - 2 - -10.1734 Ha
4 - 2 - -10.17273 Ha
5 - 2 - -10.17221 Ha
6 - 2 - -10.16797 Ha
7 - 2 - -10.16385 Ha
8 - 2 - -10.161 Ha
9 - 2 - -10.09893 Ha
10 - 2 - -0.91103 Ha
11 - 2 - -0.82833 Ha
12 - 2 - -0.72886 Ha
13 - 2 - -0.72163 Ha
14 - 2 - -0.65525 Ha
15 - 2 - -0.58417 Ha
16 - 2 - -0.57393 Ha
17 - 2 - -0.50732 Ha
18 - 2 - -0.46959 Ha
19 - 2 - -0.42449 Ha
20 - 2 - -0.42076 Ha
21 - 2 - -0.40226 Ha
22 - 2 - -0.39653 Ha
23 - 2 - -0.35681 Ha
24 - 2 - -0.34696 Ha
25 - 2 - -0.34005 Ha
26 - 2 - -0.31489 Ha
27 - 2 - -0.30026 Ha
28 - 2 - -0.29832 Ha
29 - 2 - -0.23328 Ha
30 - 2 - -0.22019 Ha
31 - 2 - -0.16971 Ha
32 - 2 - -0.13346 Ha
33 - 0 - 0.00821 Ha
34 - 0 - 0.01831 Ha
35 - 0 - 0.11287 Ha
36 - 0 - 0.12142 Ha
37 - 0 - 0.1521 Ha
38 - 0 - 0.16982 Ha
39 - 0 - 0.18771 Ha
40 - 0 - 0.19734 Ha
41 - 0 - 0.20587 Ha
42 - 0 - 0.21156 Ha
43 - 0 - 0.24511 Ha
44 - 0 - 0.29 Ha
45 - 0 - 0.3177 Ha
46 - 0 - 0.32633 Ha
47 - 0 - 0.33667 Ha
48 - 0 - 0.37658 Ha
49 - 0 - 0.3846 Ha
50 - 0 - 0.43586 Ha
51 - 0 - 0.51163 Ha
52 - 0 - 0.53631 Ha
53 - 0 - 0.5642 Ha
54 - 0 - 0.56731 Ha
55 - 0 - 0.58089 Ha
56 - 0 - 0.5946 Ha
57 - 0 - 0.60831 Ha
58 - 0 - 0.61162 Ha
59 - 0 - 0.61411 Ha
60 - 0 - 0.62569 Ha
61 - 0 - 0.63443 Ha
62 - 0 - 0.64341 Ha
63 - 0 - 0.66275 Ha
64 - 0 - 0.67421 Ha
65 - 0 - 0.69954 Ha
66 - 0 - 0.70334 Ha
67 - 0 - 0.72951 Ha
68 - 0 - 0.75213 Ha
69 - 0 - 0.79737 Ha
70 - 0 - 0.83755 Ha
71 - 0 - 0.84895 Ha
72 - 0 - 0.85442 Ha
73 - 0 - 0.8634 Ha
74 - 0 - 0.88146 Ha
75 - 0 - 0.91583 Ha
76 - 0 - 0.92339 Ha
77 - 0 - 0.95553 Ha
78 - 0 - 0.95886 Ha
79 - 0 - 0.99135 Ha
80 - 0 - 1.00733 Ha
81 - 0 - 1.02747 Ha
82 - 0 - 1.07012 Ha
83 - 0 - 1.08708 Ha
84 - 0 - 1.10467 Ha
85 - 0 - 1.13185 Ha
86 - 0 - 1.17452 Ha
87 - 0 - 1.19845 Ha
88 - 0 - 1.22037 Ha
89 - 0 - 1.23803 Ha
90 - 0 - 1.26147 Ha
91 - 0 - 1.29763 Ha
92 - 0 - 1.38004 Ha
93 - 0 - 1.43009 Ha
94 - 0 - 1.44935 Ha
95 - 0 - 1.45671 Ha
96 - 0 - 1.48358 Ha
97 - 0 - 1.50678 Ha
98 - 0 - 1.51317 Ha
99 - 0 - 1.52048 Ha
100 - 0 - 1.54078 Ha
101 - 0 - 1.70823 Ha
102 - 0 - 1.74363 Ha
103 - 0 - 1.79605 Ha
104 - 0 - 1.8186 Ha
105 - 0 - 1.84295 Ha
106 - 0 - 1.87429 Ha
107 - 0 - 1.91411 Ha
108 - 0 - 1.91571 Ha
109 - 0 - 1.94721 Ha
110 - 0 - 1.96214 Ha
111 - 0 - 1.99838 Ha
112 - 0 - 2.04255 Ha
113 - 0 - 2.07048 Ha
114 - 0 - 2.07827 Ha
115 - 0 - 2.13978 Ha
116 - 0 - 2.15677 Ha
117 - 0 - 2.16063 Ha
118 - 0 - 2.17097 Ha
119 - 0 - 2.19861 Ha
120 - 0 - 2.22815 Ha
121 - 0 - 2.29284 Ha
122 - 0 - 2.30937 Ha
123 - 0 - 2.33184 Ha
124 - 0 - 2.38937 Ha
125 - 0 - 2.45231 Ha
126 - 0 - 2.49573 Ha
127 - 0 - 2.59461 Ha
128 - 0 - 2.61852 Ha
129 - 0 - 2.62527 Ha
130 - 0 - 2.66002 Ha
131 - 0 - 2.68474 Ha
132 - 0 - 2.71663 Ha
133 - 0 - 2.77281 Ha
134 - 0 - 2.78412 Ha
135 - 0 - 2.81542 Ha
136 - 0 - 2.91168 Ha
137 - 0 - 2.98989 Ha
138 - 0 - 3.10094 Ha
139 - 0 - 3.18689 Ha
140 - 0 - 3.43873 Ha
141 - 0 - 4.02657 Ha
142 - 0 - 4.10423 Ha
143 - 0 - 4.13474 Ha
144 - 0 - 4.15906 Ha
145 - 0 - 4.25341 Ha
146 - 0 - 4.34841 Ha
147 - 0 - 4.36817 Ha
148 - 0 - 4.56188 Ha
149 - 0 - 4.74611 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.25179  
2 C -0.24131  
3 C -0.08833  
4 C -0.24029  
5 C -0.25434  
6 C -0.26392  
7 H 0.23553  
8 H 0.23516  
9 H 0.23341  
10 C 0.34903  
11 C -0.73120  
12 H 0.18828  
13 H 0.18566  
14 O -0.83278  
15 H 0.24278  
16 H 0.23411  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999996383 - -10.172466213 Hartree
2 C1 Val(2s) 0.967431955 - -0.072629014 Hartree
3 C1 Ryd(3s) 0.000512646 - 1.278204887 Hartree
4 C1 Ryd(4s) 0.000063275 - 4.030251479 Hartree
5 C1 Val(2p) 1.097870673 - 0.014084236 Hartree
6 C1 Ryd(3p) 0.004353864 - 0.813386190 Hartree
7 C1 Val(2p) 1.160091914 - -0.012308970 Hartree
8 C1 Ryd(3p) 0.004623947 - 1.041686008 Hartree
9 C1 Val(2p) 1.012574543 - -0.085565456 Hartree
10 C1 Ryd(3p) 0.000780808 - 0.638289156 Hartree
11 C1 Ryd(3d) 0.001029724 - 2.379074892 Hartree
12 C1 Ryd(3d) 0.000517676 - 1.936919659 Hartree
13 C1 Ryd(3d) 0.000390187 - 1.863092902 Hartree
14 C1 Ryd(3d) 0.000850080 - 2.397150413 Hartree
15 C1 Ryd(3d) 0.000697880 - 2.259592589 Hartree
16 C2 Cor(1s) 1.999996408 - -10.161002642 Hartree
17 C2 Val(2s) 0.961907304 - -0.056876739 Hartree
18 C2 Ryd(3s) 0.000606081 - 1.158345507 Hartree
19 C2 Ryd(4s) 0.000076468 - 4.186421278 Hartree
20 C2 Val(2p) 1.091969269 - 0.023927472 Hartree
21 C2 Ryd(3p) 0.004905923 - 0.949289458 Hartree
22 C2 Val(2p) 1.173400881 - -0.005467556 Hartree
23 C2 Ryd(3p) 0.005101102 - 1.017519330 Hartree
24 C2 Val(2p) 0.998677065 - -0.077712248 Hartree
25 C2 Ryd(3p) 0.001254087 - 0.650039296 Hartree
26 C2 Ryd(3d) 0.001024464 - 2.400254625 Hartree
27 C2 Ryd(3d) 0.000468048 - 1.935076644 Hartree
28 C2 Ryd(3d) 0.000367153 - 1.874999129 Hartree
29 C2 Ryd(3d) 0.000869574 - 2.431713157 Hartree
30 C2 Ryd(3d) 0.000690294 - 2.270253366 Hartree
31 C3 Cor(1s) 1.999996618 - -10.163810646 Hartree
32 C3 Val(2s) 0.924286240 - -0.037435772 Hartree
33 C3 Ryd(3s) 0.001439409 - 1.097515635 Hartree
34 C3 Ryd(4s) 0.000060334 - 4.295682686 Hartree
35 C3 Val(2p) 1.108087289 - 0.014806980 Hartree
36 C3 Ryd(3p) 0.005356797 - 1.262078803 Hartree
37 C3 Val(2p) 1.073753779 - 0.031262721 Hartree
38 C3 Ryd(3p) 0.005943232 - 1.123474296 Hartree
39 C3 Val(2p) 0.965669959 - -0.064936462 Hartree
40 C3 Ryd(3p) 0.000468549 - 0.726415307 Hartree
41 C3 Ryd(3d) 0.000912730 - 2.551051168 Hartree
42 C3 Ryd(3d) 0.000657660 - 1.943418328 Hartree
43 C3 Ryd(3d) 0.000505345 - 1.986511362 Hartree
44 C3 Ryd(3d) 0.000719875 - 2.440272093 Hartree
45 C3 Ryd(3d) 0.000468110 - 2.330438986 Hartree
46 C4 Cor(1s) 1.999996433 - -10.167939790 Hartree
47 C4 Val(2s) 0.959309494 - -0.062119170 Hartree
48 C4 Ryd(3s) 0.000491648 - 1.248693763 Hartree
49 C4 Ryd(4s) 0.000067885 - 4.086089267 Hartree
50 C4 Val(2p) 1.092497054 - 0.015825447 Hartree
51 C4 Ryd(3p) 0.003096967 - 0.903401628 Hartree
52 C4 Val(2p) 1.164965487 - -0.007704221 Hartree
53 C4 Ryd(3p) 0.004787262 - 1.047126827 Hartree
54 C4 Val(2p) 1.011018623 - -0.082764729 Hartree
55 C4 Ryd(3p) 0.000627103 - 0.657223305 Hartree
56 C4 Ryd(3d) 0.001007914 - 2.383454277 Hartree
57 C4 Ryd(3d) 0.000497832 - 1.935683531 Hartree
58 C4 Ryd(3d) 0.000376168 - 1.880233393 Hartree
59 C4 Ryd(3d) 0.000869859 - 2.430261004 Hartree
60 C4 Ryd(3d) 0.000682603 - 2.268946238 Hartree
61 C5 Cor(1s) 1.999996395 - -10.173271000 Hartree
62 C5 Val(2s) 0.967457572 - -0.074729844 Hartree
63 C5 Ryd(3s) 0.000550312 - 1.254576512 Hartree
64 C5 Ryd(4s) 0.000058053 - 4.047664303 Hartree
65 C5 Val(2p) 1.095992504 - 0.012185145 Hartree
66 C5 Ryd(3p) 0.004398930 - 0.815266446 Hartree
67 C5 Val(2p) 1.159964114 - -0.013727004 Hartree
68 C5 Ryd(3p) 0.004827137 - 1.036452006 Hartree
69 C5 Val(2p) 1.016765545 - -0.086417898 Hartree
70 C5 Ryd(3p) 0.000856824 - 0.638348605 Hartree
71 C5 Ryd(3d) 0.001015936 - 2.374382733 Hartree
72 C5 Ryd(3d) 0.000524605 - 1.935439390 Hartree
73 C5 Ryd(3d) 0.000387150 - 1.864981899 Hartree
74 C5 Ryd(3d) 0.000845834 - 2.392647123 Hartree
75 C5 Ryd(3d) 0.000699977 - 2.251836818 Hartree
76 C6 Cor(1s) 1.999996399 - -10.172494283 Hartree
77 C6 Val(2s) 0.968784305 - -0.076274198 Hartree
78 C6 Ryd(3s) 0.000461692 - 1.274325427 Hartree
79 C6 Ryd(4s) 0.000052320 - 4.021045871 Hartree
80 C6 Val(2p) 1.194996523 - -0.023114010 Hartree
81 C6 Ryd(3p) 0.004823516 - 1.136228474 Hartree
82 C6 Val(2p) 1.060452212 - 0.020080540 Hartree
83 C6 Ryd(3p) 0.004137661 - 0.706026822 Hartree
84 C6 Val(2p) 1.025745968 - -0.086807080 Hartree
85 C6 Ryd(3p) 0.001035341 - 0.634192843 Hartree
86 C6 Ryd(3d) 0.000784674 - 2.398857305 Hartree
87 C6 Ryd(3d) 0.000324482 - 1.821868189 Hartree
88 C6 Ryd(3d) 0.000533032 - 1.973293132 Hartree
89 C6 Ryd(3d) 0.001074581 - 2.358885404 Hartree
90 C6 Ryd(3d) 0.000714222 - 2.248021854 Hartree
91 H7 Val(1s) 0.763658791 - 0.121866740 Hartree
92 H7 Ryd(2s) 0.000813142 - 0.589522966 Hartree
93 H8 Val(1s) 0.763942975 - 0.121441862 Hartree
94 H8 Ryd(2s) 0.000897416 - 0.591467234 Hartree
95 H9 Val(1s) 0.765356330 - 0.128323575 Hartree
96 H9 Ryd(2s) 0.001231214 - 0.656088543 Hartree
97 C10 Cor(1s) 1.999995943 - -10.181410580 Hartree
98 C10 Val(2s) 0.829949757 - -0.000089221 Hartree
99 C10 Ryd(3s) 0.002535545 - 1.490901423 Hartree
100 C10 Ryd(4s) 0.000161846 - 3.695888351 Hartree
101 C10 Val(2p) 0.967303069 - 0.064607749 Hartree
102 C10 Ryd(3p) 0.008633381 - 0.916536274 Hartree
103 C10 Val(2p) 0.887051736 - 0.094294835 Hartree
104 C10 Ryd(3p) 0.015748311 - 0.982389477 Hartree
105 C10 Val(2p) 0.930021243 - -0.032047568 Hartree
106 C10 Ryd(3p) 0.001917621 - 0.692082565 Hartree
107 C10 Ryd(3d) 0.001856848 - 2.529247487 Hartree
108 C10 Ryd(3d) 0.000446843 - 1.991573359 Hartree
109 C10 Ryd(3d) 0.002484808 - 2.177061774 Hartree
110 C10 Ryd(3d) 0.002227269 - 2.520975887 Hartree
111 C10 Ryd(3d) 0.000633842 - 2.345884498 Hartree
112 C11 Cor(1s) 1.999996557 - -10.098905641 Hartree
113 C11 Val(2s) 1.056866036 - -0.081452217 Hartree
114 C11 Ryd(3s) 0.000269061 - 1.007992422 Hartree
115 C11 Ryd(4s) 0.000063522 - 4.234141901 Hartree
116 C11 Val(2p) 1.169721478 - 0.021575918 Hartree
117 C11 Ryd(3p) 0.001761725 - 0.949482918 Hartree
118 C11 Val(2p) 1.143813228 - 0.032327254 Hartree
119 C11 Ryd(3p) 0.003579911 - 0.740336947 Hartree
120 C11 Val(2p) 1.346653567 - -0.061551626 Hartree
121 C11 Ryd(3p) 0.005012384 - 0.650468610 Hartree
122 C11 Ryd(3d) 0.000981120 - 2.300143507 Hartree
123 C11 Ryd(3d) 0.000221015 - 1.844651642 Hartree
124 C11 Ryd(3d) 0.000407199 - 1.990048910 Hartree
125 C11 Ryd(3d) 0.001053483 - 2.335909102 Hartree
126 C11 Ryd(3d) 0.000802267 - 2.164099531 Hartree
127 H12 Val(1s) 0.809931720 - 0.133124426 Hartree
128 H12 Ryd(2s) 0.001789236 - 0.668253040 Hartree
129 H13 Val(1s) 0.813418145 - 0.134695016 Hartree
130 H13 Ryd(2s) 0.000920027 - 0.721002589 Hartree
131 O14 Cor(1s) 1.999998186 - -19.021317765 Hartree
132 O14 Val(2s) 1.712933546 - -0.579736948 Hartree
133 O14 Ryd(3s) 0.000308289 - 2.087118151 Hartree
134 O14 Ryd(4s) 0.000059078 - 3.425056002 Hartree
135 O14 Val(2p) 1.846133730 - -0.164298210 Hartree
136 O14 Ryd(3p) 0.001260889 - 1.283655178 Hartree
137 O14 Val(2p) 1.596914731 - -0.170149925 Hartree
138 O14 Ryd(3p) 0.000465696 - 1.401314458 Hartree
139 O14 Val(2p) 1.665694834 - -0.158434066 Hartree
140 O14 Ryd(3p) 0.001292096 - 1.104069086 Hartree
141 O14 Ryd(3d) 0.002212674 - 2.381660620 Hartree
142 O14 Ryd(3d) 0.000507600 - 1.958665295 Hartree
143 O14 Ryd(3d) 0.001937995 - 2.112008126 Hartree
144 O14 Ryd(3d) 0.002249073 - 2.360586902 Hartree
145 O14 Ryd(3d) 0.000814258 - 2.145319736 Hartree
146 H15 Val(1s) 0.753676326 - 0.142083959 Hartree
147 H15 Ryd(2s) 0.003546572 - 0.637902900 Hartree
148 H16 Val(1s) 0.764986894 - 0.121828970 Hartree
149 H16 Ryd(2s) 0.000902172 - 0.592240126 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999996383 - -10.172466213 Hartree
2 CR(1)C2 s(100.00%) 1.999996408 - -10.161002642 Hartree
3 CR(1)C3 s(100.00%) 1.999996618 - -10.163810646 Hartree
4 CR(1)C4 s(100.00%) 1.999996433 - -10.167939790 Hartree
5 CR(1)C5 s(100.00%) 1.999996395 - -10.173271000 Hartree
6 CR(1)C6 s(100.00%) 1.999996399 - -10.172494283 Hartree
7 CR(1)C10 s(100.00%) 1.999995943 - -10.181410580 Hartree
8 CR(1)C11 s(100.00%) 1.999996557 - -10.098905641 Hartree
9 CR(1)O14 s(100.00%) 1.999998186 - -19.021317765 Hartree
10 LP(1)O14 s(61.53%)p0.62(38.45%)d0.00(0.02%) 1.978190285 - -0.478238840 Hartree
11 LP(2)O14 s(0.06%)p99.99(99.83%)d1.61(0.10%) 1.895055801 - -0.162804114 Hartree
12 LP(3)O14 s(0.01%)p1.00(99.85%)d0.00(0.14%) 1.667592490 - -0.158613658 Hartree
13 BD(1)C1(C2) 1s(35.75%)p1.80(64.19%)d0.00(0.06%) 1.001475296 - 0.024621502 Hartree
14 BD(1)C2(C1) 2s(35.72%)p1.80(64.22%)d0.00(0.06%) 0.994567649 - 0.028949306 Hartree
15 BD(1)C1(C6) 1s(35.35%)p1.83(64.59%)d0.00(0.06%) 0.998001410 - 0.019057430 Hartree
16 BD(1)C6(C1) 6s(35.40%)p1.82(64.54%)d0.00(0.06%) 0.998944151 - 0.019173606 Hartree
17 BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.011813013 - -0.087053116 Hartree
18 BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.026138115 - -0.088924485 Hartree
19 BD(1)C1(H16) 1s(28.84%)p2.47(71.09%)d0.00(0.08%) 1.232082919 - -0.095337988 Hartree
20 BD(1)H16(C1) 16s(100.00%) 0.764984734 - 0.122736622 Hartree
21 BD(1)C2(C3) 2s(35.13%)p1.84(64.80%)d0.00(0.07%) 0.988725644 - 0.033985932 Hartree
22 BD(1)C3(C2) 3s(33.32%)p2.00(66.62%)d0.00(0.05%) 1.006378395 - 0.027446708 Hartree
23 BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.998027356 - -0.078541740 Hartree
24 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.964670097 - -0.064902231 Hartree
25 BD(1)C2(H15) 2s(29.09%)p2.44(70.84%)d0.00(0.07%) 1.249229871 - -0.083707939 Hartree
26 BD(1)H15(C2) 15s(100.00%) 0.753640180 - 0.145893126 Hartree
27 BD(1)C3(C4) 3s(34.47%)p1.90(65.47%)d0.00(0.06%) 1.005495399 - 0.024248026 Hartree
28 BD(1)C4(C3) 4s(35.57%)p1.81(64.36%)d0.00(0.07%) 0.993840447 - 0.028473914 Hartree
29 BD(1)C3(C10) 3s(32.19%)p2.11(67.78%)d0.00(0.04%) 1.098306122 - -0.033532925 Hartree
30 BD(1)C10(C3) 10s(30.05%)p2.33(69.89%)d0.00(0.06%) 0.950563325 - 0.018021992 Hartree
31 BD(1)C4(C5) 4s(35.73%)p1.80(64.21%)d0.00(0.06%) 0.997713198 - 0.023963999 Hartree
32 BD(1)C5(C4) 5s(35.69%)p1.80(64.24%)d0.00(0.06%) 0.998305019 - 0.022463128 Hartree
33 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.008593473 - -0.083806168 Hartree
34 BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.016058385 - -0.088366053 Hartree
35 BD(1)C4(H9) 4s(28.63%)p2.49(71.30%)d0.00(0.08%) 1.232100385 - -0.088980626 Hartree
36 BD(1)H9(C4) 9s(100.00%) 0.765352366 - 0.129559757 Hartree
37 BD(1)C5(C6) 5s(35.37%)p1.83(64.56%)d0.00(0.06%) 0.998833028 - 0.017071310 Hartree
38 BD(1)C6(C5) 6s(35.29%)p1.83(64.65%)d0.00(0.06%) 0.997622024 - 0.018413306 Hartree
39 BD(1)C5(H8) 5s(28.87%)p2.46(71.06%)d0.00(0.08%) 1.232475099 - -0.096229197 Hartree
40 BD(1)H8(C5) 8s(100.00%) 0.763941013 - 0.122307819 Hartree
41 BD(1)C6(H7) 6s(29.25%)p2.42(70.67%)d0.00(0.08%) 1.232955588 - -0.097016116 Hartree
42 BD(1)H7(C6) 7s(100.00%) 0.763657145 - 0.122660342 Hartree
43 BD(1)C10(C11) 10s(39.40%)p1.54(60.54%)d0.00(0.05%) 1.021772033 - 0.047550399 Hartree
44 BD(1)C11(C10) 11s(38.63%)p1.59(61.29%)d0.00(0.08%) 1.001552989 - 0.069901609 Hartree
45 BD(2)C10(C11) 10s(0.15%)p99.99(99.74%)d0.74(0.11%) 0.931301424 - -0.037079070 Hartree
46 BD(2)C11(C10) 11s(0.07%)p99.99(99.90%)d0.55(0.04%) 1.358784141 - -0.069332363 Hartree
47 BD(1)C10(O14) 10s(30.15%)p2.31(69.71%)d0.00(0.14%) 0.717725544 - 0.117343940 Hartree
48 BD(1)O14(C10) 14s(38.38%)p1.60(61.40%)d0.01(0.22%) 1.288948675 - -0.269477757 Hartree
49 BD(1)C11(H12) 11s(29.93%)p2.34(69.98%)d0.00(0.08%) 1.184230648 - -0.034738356 Hartree
50 BD(1)H12(C11) 12s(100.00%) 0.809928743 - 0.134219181 Hartree
51 BD(1)C11(H13) 11s(31.29%)p2.19(68.63%)d0.00(0.09%) 1.182393801 - -0.035995093 Hartree
52 BD(1)H13(C11) 13s(100.00%) 0.813415716 - 0.135668345 Hartree
53 RY(1)C1 s(0.07%)p99.99(92.32%)d99.99(7.60%) 0.004568725 - 1.286565913 Hartree
54 RY(2)C1 s(0.40%)p99.99(98.56%)d2.63(1.04%) 0.002353639 - 0.735049808 Hartree
55 RY(3)C1 s(0.00%)p1.00(6.88%)d13.54(93.12%) 0.000710536 - 1.874088811 Hartree
56 RY(4)C1 s(0.01%)p1.00(84.12%)d0.19(15.87%) 0.000408233 - 0.807024186 Hartree
57 RY(5)C1 s(85.44%)p0.01(0.92%)d0.16(13.64%) 0.000192404 - 1.220708633 Hartree
58 RY(6)C1 s(14.46%)p0.04(0.61%)d5.87(84.93%) 0.000121030 - 2.220856998 Hartree
59 RY(7)C1 s(98.20%)p0.00(0.08%)d0.02(1.73%) 0.000048763 - 4.229094490 Hartree
60 RY(8)C1 s(0.25%)p29.38(7.47%)d99.99(92.27%) 0.000007074 - 1.972908451 Hartree
61 RY(9)C1 s(0.09%)p87.96(8.21%)d99.99(91.70%) 0.000004836 - 1.908820327 Hartree
62 RY(10)C1 s(1.14%)p0.89(1.01%)d85.97(97.85%) 0.000001294 - 2.364823526 Hartree
63 RY(1)C2 s(0.27%)p99.99(94.60%)d18.90(5.13%) 0.005311286 - 1.284573125 Hartree
64 RY(2)C2 s(0.02%)p99.99(98.44%)d73.16(1.54%) 0.003357069 - 0.814590681 Hartree
65 RY(3)C2 s(0.01%)p1.00(97.03%)d0.03(2.96%) 0.001071910 - 0.668225556 Hartree
66 RY(4)C2 s(0.01%)p17.78(0.21%)d99.99(99.78%) 0.000554652 - 1.968766058 Hartree
67 RY(5)C2 s(78.25%)p0.01(0.44%)d0.27(21.30%) 0.000265005 - 1.364463014 Hartree
68 RY(6)C2 s(19.91%)p0.03(0.66%)d3.99(79.42%) 0.000127003 - 2.199987446 Hartree
69 RY(7)C2 s(98.52%)p0.00(0.08%)d0.01(1.40%) 0.000035144 - 4.107011815 Hartree
70 RY(8)C2 s(0.57%)p4.46(2.53%)d99.99(96.91%) 0.000023997 - 1.838401979 Hartree
71 RY(9)C2 s(0.72%)p8.35(5.99%)d99.99(93.29%) 0.000019573 - 2.303452661 Hartree
72 RY(10)C2 s(1.77%)p0.11(0.20%)d55.40(98.03%) 0.000001554 - 2.307624822 Hartree
73 RY(1)C3 s(2.30%)p41.65(95.77%)d0.84(1.93%) 0.005909310 - 1.160833829 Hartree
74 RY(2)C3 s(3.38%)p27.02(91.43%)d1.53(5.19%) 0.004944940 - 1.351556007 Hartree
75 RY(3)C3 s(68.55%)p0.14(9.91%)d0.31(21.54%) 0.000947506 - 1.304915352 Hartree
76 RY(4)C3 s(4.31%)p0.24(1.03%)d21.95(94.65%) 0.000614567 - 1.959861080 Hartree
77 RY(5)C3 s(1.74%)p0.12(0.21%)d56.35(98.05%) 0.000449363 - 2.014262984 Hartree
78 RY(6)C3 s(1.27%)p67.89(86.26%)d9.81(12.47%) 0.000380867 - 0.922634688 Hartree
79 RY(7)C3 s(17.49%)p0.55(9.55%)d4.17(72.96%) 0.000143385 - 2.049464248 Hartree
80 RY(8)C3 s(84.51%)p0.01(1.17%)d0.17(14.32%) 0.000056008 - 4.005902834 Hartree
81 RY(9)C3 s(13.40%)p0.36(4.76%)d6.11(81.84%) 0.000031531 - 2.588550625 Hartree
82 RY(10)C3 s(3.06%)p0.03(0.09%)d31.68(96.85%) 0.000001816 - 2.389314905 Hartree
83 RY(1)C4 s(0.29%)p99.99(92.44%)d25.48(7.27%) 0.004558621 - 1.293830854 Hartree
84 RY(2)C4 s(0.19%)p99.99(98.43%)d7.09(1.37%) 0.002048804 - 0.832953855 Hartree
85 RY(3)C4 s(0.76%)p26.67(20.24%)d99.99(79.00%) 0.000656104 - 1.695534085 Hartree
86 RY(4)C4 s(0.45%)p99.99(71.01%)d63.90(28.54%) 0.000412942 - 0.993312055 Hartree
87 RY(5)C4 s(91.61%)p0.02(1.39%)d0.08(7.00%) 0.000169048 - 1.136718902 Hartree
88 RY(6)C4 s(7.55%)p0.23(1.74%)d12.01(90.71%) 0.000120805 - 2.360851644 Hartree
89 RY(7)C4 s(69.60%)p0.03(2.00%)d0.41(28.41%) 0.000041653 - 3.548631357 Hartree
90 RY(8)C4 s(28.29%)p0.18(5.08%)d2.35(66.63%) 0.000024121 - 2.837293457 Hartree
91 RY(9)C4 s(0.49%)p15.71(7.68%)d99.99(91.83%) 0.000013989 - 1.782653692 Hartree
92 RY(10)C4 s(0.84%)p0.20(0.17%)d99.99(98.99%) 0.000002310 - 2.342919541 Hartree
93 RY(1)C5 s(0.12%)p99.99(92.66%)d62.42(7.22%) 0.004720868 - 1.280068851 Hartree
94 RY(2)C5 s(0.63%)p99.99(98.37%)d1.60(1.00%) 0.002414371 - 0.734169303 Hartree
95 RY(3)C5 s(0.06%)p42.37(2.50%)d99.99(97.44%) 0.000690973 - 1.932703812 Hartree
96 RY(4)C5 s(0.17%)p99.99(89.07%)d63.78(10.76%) 0.000465639 - 0.738822334 Hartree
97 RY(5)C5 s(98.23%)p0.01(0.79%)d0.01(0.98%) 0.000199945 - 1.012016971 Hartree
98 RY(6)C5 s(0.53%)p2.05(1.09%)d99.99(98.38%) 0.000123935 - 2.378346440 Hartree
99 RY(7)C5 s(98.46%)p0.00(0.04%)d0.02(1.50%) 0.000045090 - 4.240983812 Hartree
100 RY(8)C5 s(0.02%)p99.99(7.47%)d99.99(92.51%) 0.000006482 - 1.792534075 Hartree
101 RY(9)C5 s(0.06%)p99.99(7.26%)d99.99(92.68%) 0.000004597 - 2.197207045 Hartree
102 RY(10)C5 s(1.79%)p0.51(0.92%)d54.30(97.29%) 0.000001064 - 2.287114403 Hartree
103 RY(1)C6 s(0.13%)p99.99(92.23%)d56.70(7.63%) 0.004506709 - 1.281911815 Hartree
104 RY(2)C6 s(0.00%)p1.00(98.94%)d0.01(1.06%) 0.002221535 - 0.723259765 Hartree
105 RY(3)C6 s(0.01%)p1.00(32.30%)d2.10(67.69%) 0.000644155 - 1.516894978 Hartree
106 RY(4)C6 s(0.00%)p1.00(59.42%)d0.68(40.58%) 0.000590233 - 1.147041657 Hartree
107 RY(5)C6 s(99.05%)p0.00(0.11%)d0.01(0.84%) 0.000138658 - 1.003520888 Hartree
108 RY(6)C6 s(0.00%)p1.00(1.12%)d88.31(98.88%) 0.000113784 - 2.372715675 Hartree
109 RY(7)C6 s(98.88%)p0.00(0.01%)d0.01(1.11%) 0.000041122 - 4.246063358 Hartree
110 RY(8)C6 s(0.09%)p81.71(7.44%)d99.99(92.47%) 0.000003427 - 2.171975939 Hartree
111 RY(9)C6 s(0.07%)p99.99(8.23%)d99.99(91.70%) 0.000000771 - 1.757919293 Hartree
112 RY(10)C6 s(1.83%)p0.20(0.37%)d53.37(97.80%) 0.000000256 - 2.333680892 Hartree
113 RY(1)H7 s(100.00%) 0.000814787 - 0.588729364 Hartree
114 RY(1)H8 s(100.00%) 0.000899378 - 0.590601277 Hartree
115 RY(1)H9 s(100.00%) 0.001235178 - 0.654852362 Hartree
116 RY(1)C10 s(7.62%)p12.04(91.74%)d0.08(0.64%) 0.015358003 - 0.935523150 Hartree
117 RY(2)C10 s(0.83%)p98.69(82.34%)d20.17(16.82%) 0.007257483 - 1.187629383 Hartree
118 RY(3)C10 s(0.31%)p13.36(4.16%)d99.99(95.53%) 0.003681850 - 2.063948882 Hartree
119 RY(4)C10 s(0.37%)p50.15(18.66%)d99.99(80.97%) 0.001698493 - 2.270170338 Hartree
120 RY(5)C10 s(43.89%)p0.54(23.58%)d0.74(32.53%) 0.000810915 - 1.747088916 Hartree
121 RY(6)C10 s(13.86%)p2.18(30.14%)d4.04(56.00%) 0.000581287 - 1.657043546 Hartree
122 RY(7)C10 s(54.78%)p0.17(9.56%)d0.65(35.66%) 0.000117999 - 3.360356639 Hartree
123 RY(8)C10 s(73.64%)p0.07(5.01%)d0.29(21.36%) 0.000082684 - 2.134261493 Hartree
124 RY(9)C10 s(1.17%)p29.73(34.81%)d54.68(64.02%) 0.000019308 - 1.618968821 Hartree
125 RY(10)C10 s(3.78%)p0.03(0.11%)d25.43(96.11%) 0.000001774 - 2.348478460 Hartree
126 RY(1)C11 s(2.06%)p45.39(93.36%)d2.23(4.58%) 0.001919214 - 1.126685930 Hartree
127 RY(2)C11 s(0.01%)p99.99(95.72%)d99.99(4.26%) 0.001541437 - 0.690359269 Hartree
128 RY(3)C11 s(40.13%)p1.19(47.85%)d0.30(12.02%) 0.000431326 - 0.996069019 Hartree
129 RY(4)C11 s(17.28%)p2.60(44.89%)d2.19(37.83%) 0.000298426 - 1.396252564 Hartree
130 RY(5)C11 s(37.37%)p0.20(7.43%)d1.48(55.20%) 0.000031234 - 2.041672277 Hartree
131 RY(6)C11 s(42.40%)p0.02(0.66%)d1.34(56.94%) 0.000013012 - 2.822791628 Hartree
132 RY(7)C11 s(41.77%)p0.08(3.40%)d1.31(54.84%) 0.000005421 - 2.763903951 Hartree
133 RY(8)C11 s(14.82%)p0.15(2.29%)d5.59(82.88%) 0.000002827 - 2.097596976 Hartree
134 RY(9)C11 s(1.60%)p2.11(3.36%)d59.56(95.04%) 0.000001053 - 2.019293008 Hartree
135 RY(10)C11 s(2.66%)p0.46(1.23%)d36.15(96.11%) 0.000000465 - 2.243714401 Hartree
136 RY(1)H12 s(100.00%) 0.001792213 - 0.667158285 Hartree
137 RY(1)H13 s(100.00%) 0.000922457 - 0.720029260 Hartree
138 RY(1)O14 s(0.11%)p99.99(96.59%)d29.71(3.30%) 0.001434743 - 1.182554986 Hartree
139 RY(2)O14 s(0.02%)p99.99(96.34%)d99.99(3.64%) 0.001355376 - 1.140291476 Hartree
140 RY(3)O14 s(85.58%)p0.04(3.07%)d0.13(11.35%) 0.000080886 - 2.816694467 Hartree
141 RY(4)O14 s(32.91%)p1.86(61.32%)d0.18(5.77%) 0.000057081 - 1.533500576 Hartree
142 RY(5)O14 s(65.85%)p0.40(26.28%)d0.12(7.87%) 0.000035345 - 2.034441674 Hartree
143 RY(6)O14 s(7.04%)p0.76(5.33%)d12.45(87.63%) 0.000020094 - 2.439280448 Hartree
144 RY(7)O14 s(1.66%)p0.25(0.41%)d59.15(97.93%) 0.000010795 - 1.992929999 Hartree
145 RY(8)O14 s(1.66%)p0.10(0.17%)d59.06(98.17%) 0.000002044 - 2.074912705 Hartree
146 RY(9)O14 s(0.46%)p12.48(5.73%)d99.99(93.81%) 0.000000386 - 2.305112933 Hartree
147 RY(10)O14 s(4.73%)p1.10(5.21%)d19.02(90.05%) 0.000000489 - 2.736249511 Hartree
148 RY(1)H15 s(100.00%) 0.003582717 - 0.634093734 Hartree
149 RY(1)H16 s(100.00%) 0.000904332 - 0.591332474 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 152 1.999996383 - -10.172466213 Hartree
2 CR(1)C2 153 1.999996408 - -10.161002642 Hartree
3 CR(1)C3 154 1.999996618 - -10.163810646 Hartree
4 CR(1)C4 155 1.999996433 - -10.167939790 Hartree
5 CR(1)C5 156 1.999996395 - -10.173271000 Hartree
6 CR(1)C6 157 1.999996399 - -10.172494283 Hartree
7 CR(1)C10 158 1.999995943 - -10.181410580 Hartree
8 CR(1)C11 159 1.999996557 - -10.098905641 Hartree
9 CR(1)O14 160 1.999998186 - -19.021317765 Hartree
10 LP(1)O14 161 1.978190285 - -0.478238840 Hartree
11 LP(2)O14 162 1.895055801 - -0.162804114 Hartree
12 LP(3)O14 163 1.667592490 - -0.158613658 Hartree
13 BD(1)C1-C2 164, 165 1.981370708 - -0.559073417 Hartree
14 BD(1)C1-C6 166, 167 1.981459070 - -0.562181242 Hartree
15 BD(2)C1-C6 168, 169 1.682691692 - -0.227861260 Hartree
16 BD(1)C1-H16 170, 171 1.983999615 - -0.465522663 Hartree
17 BD(1)C2-C3 172, 173 1.975879197 - -0.544972563 Hartree
18 BD(2)C2-C3 174, 175 1.617964115 - -0.211663325 Hartree
19 BD(1)C2-H15 176, 177 1.981696193 - -0.449214502 Hartree
20 BD(1)C3-C4 178, 179 1.977749336 - -0.551708427 Hartree
21 BD(1)C3-C10 180, 181 1.975560288 - -0.485955450 Hartree
22 BD(1)C4-C5 182, 183 1.981039559 - -0.561348273 Hartree
23 BD(2)C4-C5 184, 185 1.690315673 - -0.227073206 Hartree
24 BD(1)C4-H9 186, 187 1.982232488 - -0.459716494 Hartree
25 BD(1)C5-C6 188, 189 1.981347216 - -0.562130890 Hartree
26 BD(1)C5-H8 190, 191 1.983874892 - -0.466542239 Hartree
27 BD(1)C6-H7 192, 193 1.984298119 - -0.468142528 Hartree
28 BD(1)C10-C11 194, 195 1.990083540 - -0.534190215 Hartree
29 BD(2)C10-C11 196, 197 1.939343544 - -0.198203548 Hartree
30 BD(1)C10-O14 198, 199 1.993584930 - -0.739700774 Hartree
31 BD(1)C11-H12 200, 201 1.986638913 - -0.419636224 Hartree
32 BD(1)C11-H13 202, 203 1.986239864 - -0.427622381 Hartree
33 BD*(1)C1-C2 0.014672237 - 0.612644225 Hartree
34 BD*(1)C1-C6 0.015486491 - 0.600412278 Hartree
35 BD*(2)C1-C6 0.355259436 β 0.051883659 Hartree
36 BD*(1)C1-H16 0.013068038 β 0.492921296 Hartree
37 BD*(1)C2-C3 0.019224841 β 0.606405203 Hartree
38 BD*(2)C2-C3 0.344733339 β 0.068219353 Hartree
39 BD*(1)C2-H15 0.021173858 β 0.511399689 Hartree
40 BD*(1)C3-C4 0.021586510 β 0.604430367 Hartree
41 BD*(1)C3-C10 0.073309158 β 0.470444516 Hartree
42 BD*(1)C4-C5 0.014978659 β 0.607775400 Hartree
43 BD*(2)C4-C5 0.334336185 β 0.054900985 Hartree
44 BD*(1)C4-H9 0.015220263 β 0.500295624 Hartree
45 BD*(1)C5-C6 0.015107836 β 0.597615506 Hartree
46 BD*(1)C5-H8 0.012541220 β 0.492620861 Hartree
47 BD*(1)C6-H7 0.012314614 β 0.493786755 Hartree
48 BD*(1)C10-C11 0.033241482 β 0.651642224 Hartree
49 BD*(2)C10-C11 0.350742020 β 0.091792115 Hartree
50 BD*(1)C10-O14 0.013089289 β 0.587566957 Hartree
51 BD*(1)C11-H12 0.007520478 β 0.519117049 Hartree
52 BD*(1)C11-H13 0.009569653 β 0.527295634 Hartree
53 RY(1)C1 204 0.004568725 β 1.286565913 Hartree
54 RY(2)C1 205 0.002353639 β 0.735049808 Hartree
55 RY(3)C1 206 0.000710536 β 1.874088811 Hartree
56 RY(4)C1 207 0.000408233 β 0.807024186 Hartree
57 RY(5)C1 208 0.000192404 β 1.220708633 Hartree
58 RY(6)C1 209 0.000121030 β 2.220856998 Hartree
59 RY(7)C1 210 0.000048763 β 4.229094490 Hartree
60 RY(8)C1 211 0.000007074 β 1.972908451 Hartree
61 RY(9)C1 212 0.000004836 β 1.908820327 Hartree
62 RY(10)C1 213 0.000001294 β 2.364823526 Hartree
63 RY(1)C2 214 0.005311286 β 1.284573125 Hartree
64 RY(2)C2 215 0.003357069 β 0.814590681 Hartree
65 RY(3)C2 216 0.001071910 β 0.668225556 Hartree
66 RY(4)C2 217 0.000554652 β 1.968766058 Hartree
67 RY(5)C2 218 0.000265005 β 1.364463014 Hartree
68 RY(6)C2 219 0.000127003 β 2.199987446 Hartree
69 RY(7)C2 220 0.000035144 β 4.107011815 Hartree
70 RY(8)C2 221 0.000023997 β 1.838401979 Hartree
71 RY(9)C2 222 0.000019573 β 2.303452661 Hartree
72 RY(10)C2 223 0.000001554 β 2.307624822 Hartree
73 RY(1)C3 224 0.005909310 β 1.160833829 Hartree
74 RY(2)C3 225 0.004944940 β 1.351556007 Hartree
75 RY(3)C3 226 0.000947506 β 1.304915352 Hartree
76 RY(4)C3 227 0.000614567 β 1.959861080 Hartree
77 RY(5)C3 228 0.000449363 β 2.014262984 Hartree
78 RY(6)C3 229 0.000380867 β 0.922634688 Hartree
79 RY(7)C3 230 0.000143385 β 2.049464248 Hartree
80 RY(8)C3 231 0.000056008 β 4.005902834 Hartree
81 RY(9)C3 232 0.000031531 β 2.588550625 Hartree
82 RY(10)C3 233 0.000001816 β 2.389314905 Hartree
83 RY(1)C4 234 0.004558621 β 1.293830854 Hartree
84 RY(2)C4 235 0.002048804 β 0.832953855 Hartree
85 RY(3)C4 236 0.000656104 β 1.695534085 Hartree
86 RY(4)C4 237 0.000412942 β 0.993312055 Hartree
87 RY(5)C4 238 0.000169048 β 1.136718902 Hartree
88 RY(6)C4 239 0.000120805 β 2.360851644 Hartree
89 RY(7)C4 240 0.000041653 β 3.548631357 Hartree
90 RY(8)C4 241 0.000024121 β 2.837293457 Hartree
91 RY(9)C4 242 0.000013989 β 1.782653692 Hartree
92 RY(10)C4 243 0.000002310 β 2.342919541 Hartree
93 RY(1)C5 244 0.004720868 β 1.280068851 Hartree
94 RY(2)C5 245 0.002414371 β 0.734169303 Hartree
95 RY(3)C5 246 0.000690973 β 1.932703812 Hartree
96 RY(4)C5 247 0.000465639 β 0.738822334 Hartree
97 RY(5)C5 248 0.000199945 β 1.012016971 Hartree
98 RY(6)C5 249 0.000123935 β 2.378346440 Hartree
99 RY(7)C5 250 0.000045090 β 4.240983812 Hartree
100 RY(8)C5 251 0.000006482 β 1.792534075 Hartree
101 RY(9)C5 252 0.000004597 β 2.197207045 Hartree
102 RY(10)C5 253 0.000001064 β 2.287114403 Hartree
103 RY(1)C6 254 0.004506709 β 1.281911815 Hartree
104 RY(2)C6 255 0.002221535 β 0.723259765 Hartree
105 RY(3)C6 256 0.000644155 β 1.516894978 Hartree
106 RY(4)C6 257 0.000590233 β 1.147041657 Hartree
107 RY(5)C6 258 0.000138658 β 1.003520888 Hartree
108 RY(6)C6 259 0.000113784 β 2.372715675 Hartree
109 RY(7)C6 260 0.000041122 β 4.246063358 Hartree
110 RY(8)C6 261 0.000003427 β 2.171975939 Hartree
111 RY(9)C6 262 0.000000771 β 1.757919293 Hartree
112 RY(10)C6 263 0.000000256 β 2.333680892 Hartree
113 RY(1)H7 264 0.000814787 β 0.588729364 Hartree
114 RY(1)H8 265 0.000899378 β 0.590601277 Hartree
115 RY(1)H9 266 0.001235178 β 0.654852362 Hartree
116 RY(1)C10 267 0.015358003 β 0.935523150 Hartree
117 RY(2)C10 268 0.007257483 β 1.187629383 Hartree
118 RY(3)C10 269 0.003681850 β 2.063948882 Hartree
119 RY(4)C10 270 0.001698493 β 2.270170338 Hartree
120 RY(5)C10 271 0.000810915 β 1.747088916 Hartree
121 RY(6)C10 272 0.000581287 β 1.657043546 Hartree
122 RY(7)C10 273 0.000117999 β 3.360356639 Hartree
123 RY(8)C10 274 0.000082684 β 2.134261493 Hartree
124 RY(9)C10 275 0.000019308 β 1.618968821 Hartree
125 RY(10)C10 276 0.000001774 β 2.348478460 Hartree
126 RY(1)C11 277 0.001919214 β 1.126685930 Hartree
127 RY(2)C11 278 0.001541437 β 0.690359269 Hartree
128 RY(3)C11 279 0.000431326 β 0.996069019 Hartree
129 RY(4)C11 280 0.000298426 β 1.396252564 Hartree
130 RY(5)C11 281 0.000031234 β 2.041672277 Hartree
131 RY(6)C11 282 0.000013012 β 2.822791628 Hartree
132 RY(7)C11 283 0.000005421 β 2.763903951 Hartree
133 RY(8)C11 284 0.000002827 β 2.097596976 Hartree
134 RY(9)C11 285 0.000001053 β 2.019293008 Hartree
135 RY(10)C11 286 0.000000465 β 2.243714401 Hartree
136 RY(1)H12 287 0.001792213 β 0.667158285 Hartree
137 RY(1)H13 288 0.000922457 β 0.720029260 Hartree
138 RY(1)O14 289 0.001434743 β 1.182554986 Hartree
139 RY(2)O14 290 0.001355376 β 1.140291476 Hartree
140 RY(3)O14 291 0.000080886 β 2.816694467 Hartree
141 RY(4)O14 292 0.000057081 β 1.533500576 Hartree
142 RY(5)O14 293 0.000035345 β 2.034441674 Hartree
143 RY(6)O14 294 0.000020094 β 2.439280448 Hartree
144 RY(7)O14 295 0.000010795 β 1.992929999 Hartree
145 RY(8)O14 296 0.000002044 β 2.074912705 Hartree
146 RY(9)O14 297 0.000000386 β 2.305112933 Hartree
147 RY(10)O14 298 0.000000489 β 2.736249511 Hartree
148 RY(1)H15 299 0.003582717 β 0.634093734 Hartree
149 RY(1)H16 300 0.000904332 β 0.591332474 Hartree

Quote

Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney