WebMO Job Summary

556527: C8H8O acetophenone 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 C8H8O
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -384.90210025 Hartree
Dipole Moment 3.9700 Debye
Server batch (569590)
CPU time 207.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.6755782 0.12260409166
b 1.2113949 0.04040778437
c 0.9162983 0.03056442134

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.14081 Ha
2 - 2 - -10.28142 Ha
3 - 2 - -10.20324 Ha
4 - 2 - -10.20259 Ha
5 - 2 - -10.2019 Ha
6 - 2 - -10.19859 Ha
7 - 2 - -10.19819 Ha
8 - 2 - -10.19747 Ha
9 - 2 - -10.18659 Ha
10 - 2 - -1.03863 Ha
11 - 2 - -0.86237 Ha
12 - 2 - -0.77378 Ha
13 - 2 - -0.75335 Ha
14 - 2 - -0.72987 Ha
15 - 2 - -0.63046 Ha
16 - 2 - -0.60935 Ha
17 - 2 - -0.5534 Ha
18 - 2 - -0.51259 Ha
19 - 2 - -0.46662 Ha
20 - 2 - -0.46048 Ha
21 - 2 - -0.44747 Ha
22 - 2 - -0.44238 Ha
23 - 2 - -0.42797 Ha
24 - 2 - -0.41724 Ha
25 - 2 - -0.39099 Ha
26 - 2 - -0.3794 Ha
27 - 2 - -0.35991 Ha
28 - 2 - -0.35408 Ha
29 - 2 - -0.34768 Ha
30 - 2 - -0.26149 Ha
31 - 2 - -0.25898 Ha
32 - 2 - -0.25455 Ha
33 - 0 - -0.05817 Ha
34 - 0 - -0.00869 Ha
35 - 0 - 0.0388 Ha
36 - 0 - 0.09276 Ha
37 - 0 - 0.1197 Ha
38 - 0 - 0.14813 Ha
39 - 0 - 0.15434 Ha
40 - 0 - 0.16066 Ha
41 - 0 - 0.16649 Ha
42 - 0 - 0.18259 Ha
43 - 0 - 0.1889 Ha
44 - 0 - 0.19981 Ha
45 - 0 - 0.22335 Ha
46 - 0 - 0.26845 Ha
47 - 0 - 0.29023 Ha
48 - 0 - 0.30232 Ha
49 - 0 - 0.31732 Ha
50 - 0 - 0.34842 Ha
51 - 0 - 0.36758 Ha
52 - 0 - 0.48042 Ha
53 - 0 - 0.50711 Ha
54 - 0 - 0.52085 Ha
55 - 0 - 0.53097 Ha
56 - 0 - 0.53895 Ha
57 - 0 - 0.5534 Ha
58 - 0 - 0.56582 Ha
59 - 0 - 0.58211 Ha
60 - 0 - 0.58557 Ha
61 - 0 - 0.5991 Ha
62 - 0 - 0.60003 Ha
63 - 0 - 0.60874 Ha
64 - 0 - 0.61387 Ha
65 - 0 - 0.64661 Ha
66 - 0 - 0.66642 Ha
67 - 0 - 0.67097 Ha
68 - 0 - 0.6884 Ha
69 - 0 - 0.72671 Ha
70 - 0 - 0.74721 Ha
71 - 0 - 0.7687 Ha
72 - 0 - 0.81558 Ha
73 - 0 - 0.82278 Ha
74 - 0 - 0.83269 Ha
75 - 0 - 0.84496 Ha
76 - 0 - 0.85926 Ha
77 - 0 - 0.87482 Ha
78 - 0 - 0.89934 Ha
79 - 0 - 0.90648 Ha
80 - 0 - 0.92958 Ha
81 - 0 - 0.94154 Ha
82 - 0 - 0.96498 Ha
83 - 0 - 0.98414 Ha
84 - 0 - 1.0146 Ha
85 - 0 - 1.03095 Ha
86 - 0 - 1.05675 Ha
87 - 0 - 1.08568 Ha
88 - 0 - 1.12723 Ha
89 - 0 - 1.15891 Ha
90 - 0 - 1.17999 Ha
91 - 0 - 1.24527 Ha
92 - 0 - 1.27914 Ha
93 - 0 - 1.30921 Ha
94 - 0 - 1.32026 Ha
95 - 0 - 1.41647 Ha
96 - 0 - 1.4247 Ha
97 - 0 - 1.42746 Ha
98 - 0 - 1.44972 Ha
99 - 0 - 1.45779 Ha
100 - 0 - 1.47847 Ha
101 - 0 - 1.48382 Ha
102 - 0 - 1.50275 Ha
103 - 0 - 1.6596 Ha
104 - 0 - 1.68242 Ha
105 - 0 - 1.75277 Ha
106 - 0 - 1.76402 Ha
107 - 0 - 1.79984 Ha
108 - 0 - 1.82848 Ha
109 - 0 - 1.85719 Ha
110 - 0 - 1.88585 Ha
111 - 0 - 1.90536 Ha
112 - 0 - 1.93118 Ha
113 - 0 - 1.97275 Ha
114 - 0 - 1.98833 Ha
115 - 0 - 2.02575 Ha
116 - 0 - 2.04677 Ha
117 - 0 - 2.05837 Ha
118 - 0 - 2.13604 Ha
119 - 0 - 2.13688 Ha
120 - 0 - 2.14799 Ha
121 - 0 - 2.17843 Ha
122 - 0 - 2.24288 Ha
123 - 0 - 2.26931 Ha
124 - 0 - 2.27425 Ha
125 - 0 - 2.28431 Ha
126 - 0 - 2.30008 Ha
127 - 0 - 2.38485 Ha
128 - 0 - 2.43213 Ha
129 - 0 - 2.50638 Ha
130 - 0 - 2.57921 Ha
131 - 0 - 2.58758 Ha
132 - 0 - 2.598 Ha
133 - 0 - 2.64658 Ha
134 - 0 - 2.66323 Ha
135 - 0 - 2.74333 Ha
136 - 0 - 2.74516 Ha
137 - 0 - 2.76809 Ha
138 - 0 - 2.86432 Ha
139 - 0 - 2.95893 Ha
140 - 0 - 2.97399 Ha
141 - 0 - 3.14654 Ha
142 - 0 - 3.41135 Ha
143 - 0 - 3.95574 Ha
144 - 0 - 4.07584 Ha
145 - 0 - 4.10351 Ha
146 - 0 - 4.12396 Ha
147 - 0 - 4.22108 Ha
148 - 0 - 4.31035 Ha
149 - 0 - 4.33549 Ha
150 - 0 - 4.49097 Ha
151 - 0 - 4.70632 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.77692  
2 C 0.58111  
3 C -0.16322  
4 C -0.18946  
5 C -0.24228  
6 C -0.21317  
7 C -0.24166  
8 C -0.20364  
9 H 0.24929  
10 H 0.25107  
11 H 0.25033  
12 H 0.25051  
13 H 0.25578  
14 O -0.58800  
15 H 0.25862  
16 H 0.26082  
17 H 0.26082  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994329 - -10.186550775 Hartree
2 C1 Val(2s) 1.136756746 - -0.205757601 Hartree
3 C1 Ryd(3s) 0.000290987 - 1.341959268 Hartree
4 C1 Ryd(4s) 0.000019629 - 4.213669916 Hartree
5 C1 Val(2p) 1.125935875 - -0.077653633 Hartree
6 C1 Ryd(3p) 0.001213581 - 0.535057508 Hartree
7 C1 Val(2p) 1.253836378 - -0.095564617 Hartree
8 C1 Ryd(3p) 0.002136540 - 0.758606394 Hartree
9 C1 Val(2p) 1.252448645 - -0.099283957 Hartree
10 C1 Ryd(3p) 0.000119112 - 0.631914191 Hartree
11 C1 Ryd(3d) 0.000644516 - 2.031402963 Hartree
12 C1 Ryd(3d) 0.000828147 - 2.040567730 Hartree
13 C1 Ryd(3d) 0.000688382 - 1.871820344 Hartree
14 C1 Ryd(3d) 0.001051490 - 2.215033719 Hartree
15 C1 Ryd(3d) 0.000951070 - 2.103439801 Hartree
16 C2 Cor(1s) 1.999995883 - -10.281381810 Hartree
17 C2 Val(2s) 0.854108504 - -0.106673009 Hartree
18 C2 Ryd(3s) 0.004273018 - 1.249469826 Hartree
19 C2 Ryd(4s) 0.000211667 - 3.745730910 Hartree
20 C2 Val(2p) 0.886772611 - 0.012137899 Hartree
21 C2 Ryd(3p) 0.012540795 - 0.957816318 Hartree
22 C2 Val(2p) 0.914017805 - 0.014120594 Hartree
23 C2 Ryd(3p) 0.009424072 - 0.746202885 Hartree
24 C2 Val(2p) 0.728667122 - -0.113479916 Hartree
25 C2 Ryd(3p) 0.001302916 - 0.619792404 Hartree
26 C2 Ryd(3d) 0.001588022 - 2.447022658 Hartree
27 C2 Ryd(3d) 0.001268327 - 2.000189324 Hartree
28 C2 Ryd(3d) 0.001094621 - 1.966900543 Hartree
29 C2 Ryd(3d) 0.003269723 - 2.473902528 Hartree
30 C2 Ryd(3d) 0.000352881 - 2.270856110 Hartree
31 C3 Cor(1s) 1.999996651 - -10.202676564 Hartree
32 C3 Val(2s) 0.915160620 - -0.076662347 Hartree
33 C3 Ryd(3s) 0.000938548 - 1.062652719 Hartree
34 C3 Ryd(4s) 0.000070382 - 4.242875866 Hartree
35 C3 Val(2p) 1.099150327 - -0.016891805 Hartree
36 C3 Ryd(3p) 0.005043446 - 1.101317731 Hartree
37 C3 Val(2p) 1.090732408 - -0.032194113 Hartree
38 C3 Ryd(3p) 0.004681860 - 1.234821714 Hartree
39 C3 Val(2p) 1.043965042 - -0.110575765 Hartree
40 C3 Ryd(3p) 0.000490537 - 0.696964945 Hartree
41 C3 Ryd(3d) 0.000791558 - 2.477628407 Hartree
42 C3 Ryd(3d) 0.000551282 - 1.927988207 Hartree
43 C3 Ryd(3d) 0.000301674 - 1.893025708 Hartree
44 C3 Ryd(3d) 0.000852151 - 2.447050318 Hartree
45 C3 Ryd(3d) 0.000498423 - 2.302924237 Hartree
46 C4 Cor(1s) 1.999996350 - -10.198501568 Hartree
47 C4 Val(2s) 0.964158981 - -0.090039736 Hartree
48 C4 Ryd(3s) 0.000581649 - 1.200576679 Hartree
49 C4 Ryd(4s) 0.000064841 - 4.085938876 Hartree
50 C4 Val(2p) 1.134595453 - -0.023808603 Hartree
51 C4 Ryd(3p) 0.004644744 - 0.923925121 Hartree
52 C4 Val(2p) 1.128473998 - -0.020056380 Hartree
53 C4 Ryd(3p) 0.005332486 - 0.978969850 Hartree
54 C4 Val(2p) 0.947755200 - -0.106857548 Hartree
55 C4 Ryd(3p) 0.000429681 - 0.620117902 Hartree
56 C4 Ryd(3d) 0.001038471 - 2.372958256 Hartree
57 C4 Ryd(3d) 0.000383100 - 1.863726105 Hartree
58 C4 Ryd(3d) 0.000480281 - 1.872028873 Hartree
59 C4 Ryd(3d) 0.000813423 - 2.401829800 Hartree
60 C4 Ryd(3d) 0.000709566 - 2.253140704 Hartree
61 C5 Cor(1s) 1.999996324 - -10.197531125 Hartree
62 C5 Val(2s) 0.971986681 - -0.099514089 Hartree
63 C5 Ryd(3s) 0.000532884 - 1.271676824 Hartree
64 C5 Ryd(4s) 0.000055564 - 3.990376984 Hartree
65 C5 Val(2p) 1.190424841 - -0.043263664 Hartree
66 C5 Ryd(3p) 0.005032319 - 1.086819493 Hartree
67 C5 Val(2p) 1.071297729 - -0.003314798 Hartree
68 C5 Ryd(3p) 0.004262764 - 0.736009022 Hartree
69 C5 Val(2p) 0.994644005 - -0.108503664 Hartree
70 C5 Ryd(3p) 0.000579733 - 0.616187111 Hartree
71 C5 Ryd(3d) 0.000911908 - 2.368877257 Hartree
72 C5 Ryd(3d) 0.000379113 - 1.804696298 Hartree
73 C5 Ryd(3d) 0.000482705 - 1.928210247 Hartree
74 C5 Ryd(3d) 0.000974797 - 2.364140927 Hartree
75 C5 Ryd(3d) 0.000716604 - 2.244010425 Hartree
76 C6 Cor(1s) 1.999996360 - -10.201834187 Hartree
77 C6 Val(2s) 0.976670510 - -0.104911470 Hartree
78 C6 Ryd(3s) 0.000459966 - 1.255291407 Hartree
79 C6 Ryd(4s) 0.000050411 - 3.997293157 Hartree
80 C6 Val(2p) 1.063145900 - -0.002869695 Hartree
81 C6 Ryd(3p) 0.004020989 - 0.711605424 Hartree
82 C6 Val(2p) 1.197617644 - -0.046634454 Hartree
83 C6 Ryd(3p) 0.005063895 - 1.101177525 Hartree
84 C6 Val(2p) 0.962050567 - -0.109188614 Hartree
85 C6 Ryd(3p) 0.000574978 - 0.615449179 Hartree
86 C6 Ryd(3d) 0.000855986 - 2.369803956 Hartree
87 C6 Ryd(3d) 0.000525594 - 1.929233353 Hartree
88 C6 Ryd(3d) 0.000366470 - 1.793022634 Hartree
89 C6 Ryd(3d) 0.001045193 - 2.349593997 Hartree
90 C6 Ryd(3d) 0.000724221 - 2.229735765 Hartree
91 C7 Cor(1s) 1.999996330 - -10.198200229 Hartree
92 C7 Val(2s) 0.971242418 - -0.100519055 Hartree
93 C7 Ryd(3s) 0.000585292 - 1.255520420 Hartree
94 C7 Ryd(4s) 0.000050962 - 4.005504801 Hartree
95 C7 Val(2p) 1.140547605 - -0.028047486 Hartree
96 C7 Ryd(3p) 0.004979430 - 0.939082640 Hartree
97 C7 Val(2p) 1.119587678 - -0.020311547 Hartree
98 C7 Ryd(3p) 0.004673271 - 0.882145275 Hartree
99 C7 Val(2p) 0.995933204 - -0.109130545 Hartree
100 C7 Ryd(3p) 0.000632011 - 0.615737204 Hartree
101 C7 Ryd(3d) 0.001051534 - 2.349909990 Hartree
102 C7 Ryd(3d) 0.000417995 - 1.856341415 Hartree
103 C7 Ryd(3d) 0.000426396 - 1.874439329 Hartree
104 C7 Ryd(3d) 0.000822818 - 2.380460541 Hartree
105 C7 Ryd(3d) 0.000717455 - 2.241960197 Hartree
106 C8 Cor(1s) 1.999996386 - -10.203062620 Hartree
107 C8 Val(2s) 0.962050328 - -0.094491295 Hartree
108 C8 Ryd(3s) 0.000472036 - 1.308129926 Hartree
109 C8 Ryd(4s) 0.000056524 - 3.974033417 Hartree
110 C8 Val(2p) 1.187159526 - -0.044194927 Hartree
111 C8 Ryd(3p) 0.004703496 - 1.094815477 Hartree
112 C8 Val(2p) 1.075698955 - -0.009001115 Hartree
113 C8 Ryd(3p) 0.003069677 - 0.835660692 Hartree
114 C8 Val(2p) 0.966497368 - -0.111855556 Hartree
115 C8 Ryd(3p) 0.000486917 - 0.622383181 Hartree
116 C8 Ryd(3d) 0.000930079 - 2.377341286 Hartree
117 C8 Ryd(3d) 0.000329676 - 1.810437075 Hartree
118 C8 Ryd(3d) 0.000531601 - 1.918669335 Hartree
119 C8 Ryd(3d) 0.000936560 - 2.400212130 Hartree
120 C8 Ryd(3d) 0.000722197 - 2.254948682 Hartree
121 H9 Val(1s) 0.749831264 - 0.109261615 Hartree
122 H9 Ryd(2s) 0.000874393 - 0.642725438 Hartree
123 H10 Val(1s) 0.748181633 - 0.114258602 Hartree
124 H10 Ryd(2s) 0.000751002 - 0.576015025 Hartree
125 H11 Val(1s) 0.748934141 - 0.113195499 Hartree
126 H11 Ryd(2s) 0.000730907 - 0.575510431 Hartree
127 H12 Val(1s) 0.748732076 - 0.114678558 Hartree
128 H12 Ryd(2s) 0.000761136 - 0.576527205 Hartree
129 H13 Val(1s) 0.742183536 - 0.119555329 Hartree
130 H13 Ryd(2s) 0.002035834 - 0.603526474 Hartree
131 O14 Cor(1s) 1.999997963 - -19.140731777 Hartree
132 O14 Val(2s) 1.699715035 - -0.670469578 Hartree
133 O14 Ryd(3s) 0.000384513 - 1.911708259 Hartree
134 O14 Ryd(4s) 0.000041550 - 3.566007030 Hartree
135 O14 Val(2p) 1.723077515 - -0.274366977 Hartree
136 O14 Ryd(3p) 0.001313965 - 1.229845975 Hartree
137 O14 Val(2p) 1.769059192 - -0.271224454 Hartree
138 O14 Ryd(3p) 0.001600563 - 1.228062546 Hartree
139 O14 Val(2p) 1.380982620 - -0.245975933 Hartree
140 O14 Ryd(3p) 0.000443819 - 1.012268892 Hartree
141 O14 Ryd(3d) 0.003677664 - 2.427196514 Hartree
142 O14 Ryd(3d) 0.002049291 - 1.919553191 Hartree
143 O14 Ryd(3d) 0.001498721 - 1.891313505 Hartree
144 O14 Ryd(3d) 0.003056252 - 2.160363787 Hartree
145 O14 Ryd(3d) 0.001100583 - 2.066260191 Hartree
146 H15 Val(1s) 0.739802824 - 0.109175119 Hartree
147 H15 Ryd(2s) 0.001577491 - 0.651107255 Hartree
148 H16 Val(1s) 0.738509929 - 0.092669065 Hartree
149 H16 Ryd(2s) 0.000672874 - 0.679772569 Hartree
150 H17 Val(1s) 0.738509929 - 0.092669065 Hartree
151 H17 Ryd(2s) 0.000672874 - 0.679772569 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994329 - -10.186550775 Hartree
2 CR(1)C2 s(100.00%) 1.999995883 - -10.281381810 Hartree
3 CR(1)C3 s(100.00%) 1.999996651 - -10.202676564 Hartree
4 CR(1)C4 s(100.00%) 1.999996350 - -10.198501568 Hartree
5 CR(1)C5 s(100.00%) 1.999996324 - -10.197531125 Hartree
6 CR(1)C6 s(100.00%) 1.999996360 - -10.201834187 Hartree
7 CR(1)C7 s(100.00%) 1.999996330 - -10.198200229 Hartree
8 CR(1)C8 s(100.00%) 1.999996386 - -10.203062620 Hartree
9 CR(1)O14 s(100.00%) 1.999997963 - -19.140731777 Hartree
10 LP(1)O14 s(57.45%)p0.74(42.51%)d0.00(0.04%) 1.978538250 - -0.554369103 Hartree
11 LP(2)O14 s(0.02%)p99.99(99.83%)d8.84(0.16%) 1.897174142 - -0.262182809 Hartree
12 BD(1)C1(C2) 1s(27.07%)p2.69(72.86%)d0.00(0.07%) 1.038455390 - -0.083821075 Hartree
13 BD(1)C2(C1) 2s(34.58%)p1.89(65.36%)d0.00(0.05%) 1.001667926 - -0.082571364 Hartree
14 BD(1)C1(H15) 1s(24.89%)p3.02(75.04%)d0.00(0.08%) 1.253769378 - -0.121551973 Hartree
15 BD(1)H15(C1) 15s(100.00%) 0.739801589 - 0.109938268 Hartree
16 BD(1)C1(H16) 1s(24.00%)p3.16(75.91%)d0.00(0.08%) 1.240861117 - -0.128055329 Hartree
17 BD(1)H16(C1) 16s(100.00%) 0.738509635 - 0.093040911 Hartree
18 BD(1)C1(H17) 1s(24.00%)p3.16(75.91%)d0.00(0.08%) 1.240861117 - -0.128055329 Hartree
19 BD(1)H17(C1) 17s(100.00%) 0.738509635 - 0.093040911 Hartree
20 BD(1)C2(C3) 2s(34.88%)p1.87(65.06%)d0.00(0.06%) 0.978910010 - -0.056069415 Hartree
21 BD(1)C3(C2) 3s(30.83%)p2.24(69.12%)d0.00(0.05%) 1.067667736 - -0.078288856 Hartree
22 BD(1)C2(O14) 2s(30.40%)p2.28(69.43%)d0.01(0.17%) 0.681702668 - 0.084148914 Hartree
23 BD(1)O14(C2) 14s(42.51%)p1.35(57.20%)d0.01(0.29%) 1.324589993 - -0.396351527 Hartree
24 BD(2)C2(O14) 2s(0.00%)p1.00(99.76%)d0.00(0.24%) 0.729500586 - -0.110918356 Hartree
25 BD(2)O14(C2) 14s(0.00%)p1.00(99.74%)d0.00(0.26%) 1.384603655 - -0.245903853 Hartree
26 BD(1)C3(C4) 3s(34.25%)p1.92(65.70%)d0.00(0.05%) 1.021202695 - -0.019739595 Hartree
27 BD(1)C4(C3) 4s(34.64%)p1.89(65.29%)d0.00(0.07%) 0.975106896 - 0.003419933 Hartree
28 BD(1)C3(C8) 3s(34.88%)p1.87(65.07%)d0.00(0.05%) 1.018269930 - -0.019514212 Hartree
29 BD(1)C8(C3) 8s(35.03%)p1.85(64.90%)d0.00(0.07%) 0.980444817 - -0.000867275 Hartree
30 BD(2)C3(C8) 3s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.043912436 - -0.110307696 Hartree
31 BD(2)C8(C3) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.966719568 - -0.111431920 Hartree
32 BD(1)C4(C5) 4s(35.86%)p1.79(64.08%)d0.00(0.06%) 1.000996018 - -0.001998734 Hartree
33 BD(1)C5(C4) 5s(35.40%)p1.82(64.53%)d0.00(0.07%) 0.993675915 - 0.000022320 Hartree
34 BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.948033499 - -0.106664925 Hartree
35 BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.995174705 - -0.109322878 Hartree
36 BD(1)C4(H13) 4s(29.44%)p2.39(70.49%)d0.00(0.07%) 1.255319955 - -0.118587918 Hartree
37 BD(1)H13(C4) 13s(100.00%) 0.742170574 - 0.121837319 Hartree
38 BD(1)C5(C6) 5s(35.08%)p1.85(64.85%)d0.00(0.06%) 0.998348460 - -0.007763124 Hartree
39 BD(1)C6(C5) 6s(35.26%)p1.83(64.68%)d0.00(0.07%) 0.998608931 - -0.007930591 Hartree
40 BD(1)C5(H12) 5s(29.45%)p2.39(70.48%)d0.00(0.07%) 1.246787599 - -0.119524913 Hartree
41 BD(1)H12(C5) 12s(100.00%) 0.748730037 - 0.115572881 Hartree
42 BD(1)C6(C7) 6s(35.32%)p1.83(64.61%)d0.00(0.07%) 0.997605076 - -0.006842773 Hartree
43 BD(1)C7(C6) 7s(35.22%)p1.84(64.71%)d0.00(0.06%) 0.998965514 - -0.007478868 Hartree
44 BD(2)C6(C7) 6s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.962524382 - -0.109825925 Hartree
45 BD(2)C7(C6) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.996447776 - -0.109967691 Hartree
46 BD(1)C6(H11) 6s(29.35%)p2.40(70.57%)d0.00(0.07%) 1.246321371 - -0.121063486 Hartree
47 BD(1)H11(C6) 11s(100.00%) 0.748932337 - 0.114037325 Hartree
48 BD(1)C7(C8) 7s(35.25%)p1.83(64.68%)d0.00(0.07%) 0.990639371 - -0.002244865 Hartree
49 BD(1)C8(C7) 8s(35.71%)p1.80(64.23%)d0.00(0.06%) 1.004090520 - -0.007231881 Hartree
50 BD(1)C7(H10) 7s(29.46%)p2.39(70.47%)d0.00(0.07%) 1.246962248 - -0.120151469 Hartree
51 BD(1)H10(C7) 10s(100.00%) 0.748179811 - 0.115104362 Hartree
52 BD(1)C8(H9) 8s(29.18%)p2.42(70.75%)d0.00(0.07%) 1.244575842 - -0.122842765 Hartree
53 BD(1)H9(C8) 9s(100.00%) 0.749829872 - 0.110010999 Hartree
54 RY(1)C1 s(0.09%)p99.99(95.04%)d55.68(4.87%) 0.001789866 - 0.847813252 Hartree
55 RY(2)C1 s(33.45%)p1.66(55.50%)d0.33(11.05%) 0.000732778 - 1.016104618 Hartree
56 RY(3)C1 s(0.00%)p1.00(40.49%)d1.47(59.51%) 0.000281931 - 1.509724974 Hartree
57 RY(4)C1 s(19.54%)p1.99(38.83%)d2.13(41.63%) 0.000118578 - 1.366455558 Hartree
58 RY(5)C1 s(0.00%)p1.00(22.66%)d3.41(77.34%) 0.000018504 - 1.632378439 Hartree
59 RY(6)C1 s(13.02%)p0.27(3.46%)d6.42(83.52%) 0.000015133 - 2.099443254 Hartree
60 RY(7)C1 s(66.50%)p0.02(1.23%)d0.49(32.28%) 0.000010676 - 3.268365582 Hartree
61 RY(8)C1 s(57.71%)p0.09(5.44%)d0.64(36.85%) 0.000003070 - 2.247289681 Hartree
62 RY(9)C1 s(0.00%)p1.00(36.96%)d1.71(63.04%) 0.000001935 - 1.397004985 Hartree
63 RY(10)C1 s(9.73%)p0.07(0.66%)d9.21(89.60%) 0.000001625 - 2.342115391 Hartree
64 RY(1)C2 s(13.29%)p6.51(86.48%)d0.02(0.23%) 0.016315557 - 0.807442440 Hartree
65 RY(2)C2 s(0.24%)p99.99(55.52%)d99.99(44.23%) 0.005083572 - 1.553300985 Hartree
66 RY(3)C2 s(0.00%)p1.00(45.59%)d1.19(54.41%) 0.002129237 - 1.413497753 Hartree
67 RY(4)C2 s(5.80%)p7.26(42.11%)d8.98(52.09%) 0.001807326 - 1.792991787 Hartree
68 RY(5)C2 s(37.78%)p0.17(6.46%)d1.48(55.76%) 0.000771454 - 1.877163251 Hartree
69 RY(6)C2 s(0.00%)p1.00(21.11%)d3.74(78.89%) 0.000672679 - 1.655680516 Hartree
70 RY(7)C2 s(66.93%)p0.04(2.87%)d0.45(30.20%) 0.000218868 - 2.111617348 Hartree
71 RY(8)C2 s(71.84%)p0.09(6.62%)d0.30(21.54%) 0.000079872 - 3.460182813 Hartree
72 RY(9)C2 s(0.00%)p1.00(33.53%)d1.98(66.47%) 0.000030486 - 1.515142443 Hartree
73 RY(10)C2 s(4.24%)p0.02(0.09%)d22.55(95.66%) 0.000001845 - 2.262379960 Hartree
74 RY(1)C3 s(3.88%)p23.96(92.94%)d0.82(3.18%) 0.004992856 - 1.257514149 Hartree
75 RY(2)C3 s(0.09%)p99.99(94.30%)d60.95(5.61%) 0.004856027 - 1.256937969 Hartree
76 RY(3)C3 s(79.60%)p0.02(1.49%)d0.24(18.91%) 0.000713625 - 1.350226234 Hartree
77 RY(4)C3 s(0.00%)p1.00(2.50%)d39.03(97.50%) 0.000687863 - 1.900383817 Hartree
78 RY(5)C3 s(0.00%)p1.00(93.03%)d0.07(6.97%) 0.000491515 - 0.780417139 Hartree
79 RY(6)C3 s(0.00%)p1.00(4.49%)d21.26(95.51%) 0.000216722 - 1.836909835 Hartree
80 RY(7)C3 s(16.90%)p0.21(3.54%)d4.71(79.56%) 0.000126786 - 2.267063710 Hartree
81 RY(8)C3 s(91.25%)p0.01(0.80%)d0.09(7.95%) 0.000064422 - 4.023600931 Hartree
82 RY(9)C3 s(5.74%)p1.23(7.04%)d15.19(87.22%) 0.000024690 - 2.371619112 Hartree
83 RY(10)C3 s(2.59%)p0.00(0.01%)d37.60(97.40%) 0.000000956 - 2.334103287 Hartree
84 RY(1)C4 s(0.01%)p99.99(95.53%)d99.99(4.46%) 0.005439766 - 1.215526427 Hartree
85 RY(2)C4 s(0.32%)p99.99(97.05%)d8.16(2.63%) 0.003164655 - 0.823067714 Hartree
86 RY(3)C4 s(0.00%)p1.00(20.84%)d3.80(79.16%) 0.000664407 - 1.659338498 Hartree
87 RY(4)C4 s(0.00%)p1.00(68.65%)d0.46(31.35%) 0.000347833 - 0.985189387 Hartree
88 RY(5)C4 s(87.72%)p0.01(0.71%)d0.13(11.57%) 0.000214857 - 1.168623841 Hartree
89 RY(6)C4 s(11.70%)p0.05(0.58%)d7.50(87.72%) 0.000107817 - 2.282874037 Hartree
90 RY(7)C4 s(83.49%)p0.01(1.15%)d0.18(15.37%) 0.000037777 - 3.828928273 Hartree
91 RY(8)C4 s(13.60%)p0.38(5.12%)d5.98(81.28%) 0.000024283 - 2.557726617 Hartree
92 RY(9)C4 s(0.00%)p1.00(10.56%)d8.47(89.44%) 0.000002523 - 1.711152373 Hartree
93 RY(10)C4 s(3.22%)p0.00(0.01%)d30.03(96.77%) 0.000001589 - 2.323854379 Hartree
94 RY(1)C5 s(0.07%)p99.99(92.50%)d99.99(7.42%) 0.004674061 - 1.265115559 Hartree
95 RY(2)C5 s(0.22%)p99.99(98.75%)d4.81(1.04%) 0.002367644 - 0.717416439 Hartree
96 RY(3)C5 s(0.00%)p1.00(0.39%)d99.99(99.61%) 0.000559417 - 1.936197907 Hartree
97 RY(4)C5 s(0.00%)p1.00(88.40%)d0.13(11.60%) 0.000350215 - 0.720656433 Hartree
98 RY(5)C5 s(98.41%)p0.00(0.27%)d0.01(1.32%) 0.000164130 - 1.025609242 Hartree
99 RY(6)C5 s(0.89%)p1.17(1.04%)d99.99(98.07%) 0.000126049 - 2.362422793 Hartree
100 RY(7)C5 s(98.03%)p0.00(0.09%)d0.02(1.88%) 0.000047130 - 4.206172912 Hartree
101 RY(8)C5 s(0.53%)p11.66(6.21%)d99.99(93.26%) 0.000004160 - 2.119303620 Hartree
102 RY(9)C5 s(0.00%)p1.00(11.26%)d7.88(88.74%) 0.000001219 - 1.693058530 Hartree
103 RY(10)C5 s(1.91%)p0.67(1.28%)d50.74(96.81%) 0.000000942 - 2.347043533 Hartree
104 RY(1)C6 s(0.21%)p99.99(92.20%)d35.32(7.58%) 0.004637140 - 1.265816763 Hartree
105 RY(2)C6 s(0.00%)p1.00(98.93%)d0.01(1.07%) 0.002199733 - 0.712597841 Hartree
106 RY(3)C6 s(0.00%)p1.00(0.50%)d99.99(99.50%) 0.000630970 - 1.928244401 Hartree
107 RY(4)C6 s(0.00%)p1.00(88.75%)d0.13(11.25%) 0.000362151 - 0.716014349 Hartree
108 RY(5)C6 s(21.83%)p0.04(0.91%)d3.54(77.26%) 0.000122814 - 2.046814160 Hartree
109 RY(6)C6 s(76.60%)p0.00(0.36%)d0.30(23.04%) 0.000117857 - 1.304002617 Hartree
110 RY(7)C6 s(98.52%)p0.00(0.02%)d0.01(1.46%) 0.000038261 - 4.195230573 Hartree
111 RY(8)C6 s(0.04%)p99.99(6.99%)d99.99(92.97%) 0.000003152 - 2.134197619 Hartree
112 RY(9)C6 s(0.00%)p1.00(10.80%)d8.26(89.20%) 0.000000105 - 1.694083726 Hartree
113 RY(10)C6 s(2.88%)p0.25(0.72%)d33.53(96.40%) 0.000000380 - 2.337262891 Hartree
114 RY(1)C7 s(0.12%)p99.99(92.87%)d57.74(7.01%) 0.004873010 - 1.258229386 Hartree
115 RY(2)C7 s(0.35%)p99.99(98.63%)d2.88(1.02%) 0.002463844 - 0.718658460 Hartree
116 RY(3)C7 s(0.00%)p1.00(0.92%)d99.99(99.08%) 0.000560654 - 1.928426973 Hartree
117 RY(4)C7 s(0.00%)p1.00(88.89%)d0.13(11.11%) 0.000401136 - 0.715983152 Hartree
118 RY(5)C7 s(90.93%)p0.00(0.17%)d0.10(8.90%) 0.000191218 - 1.135011319 Hartree
119 RY(6)C7 s(8.09%)p0.16(1.31%)d11.20(90.60%) 0.000114065 - 2.230699741 Hartree
120 RY(7)C7 s(97.91%)p0.00(0.04%)d0.02(2.04%) 0.000044357 - 4.197826481 Hartree
121 RY(8)C7 s(0.32%)p21.40(6.75%)d99.99(92.94%) 0.000003403 - 2.160920858 Hartree
122 RY(9)C7 s(2.34%)p0.16(0.37%)d41.50(97.28%) 0.000001432 - 2.334234734 Hartree
123 RY(10)C7 s(0.00%)p1.00(10.24%)d8.77(89.76%) 0.000000041 - 1.702944969 Hartree
124 RY(1)C8 s(0.04%)p99.99(92.84%)d99.99(7.12%) 0.004362912 - 1.268363460 Hartree
125 RY(2)C8 s(0.22%)p99.99(97.56%)d10.05(2.22%) 0.002024617 - 0.843104998 Hartree
126 RY(3)C8 s(0.00%)p1.00(12.36%)d7.09(87.64%) 0.000692207 - 1.768047045 Hartree
127 RY(4)C8 s(0.00%)p1.00(79.90%)d0.25(20.10%) 0.000421788 - 0.848489393 Hartree
128 RY(5)C8 s(90.32%)p0.01(0.90%)d0.10(8.78%) 0.000140713 - 1.128513489 Hartree
129 RY(6)C8 s(11.21%)p0.15(1.68%)d7.77(87.12%) 0.000097105 - 2.309639000 Hartree
130 RY(7)C8 s(66.29%)p0.04(2.50%)d0.47(31.21%) 0.000044145 - 3.483493436 Hartree
131 RY(8)C8 s(31.07%)p0.14(4.34%)d2.08(64.58%) 0.000016747 - 2.856101849 Hartree
132 RY(9)C8 s(0.00%)p1.00(7.79%)d11.84(92.21%) 0.000012000 - 1.734529517 Hartree
133 RY(10)C8 s(0.93%)p0.33(0.31%)d99.99(98.76%) 0.000001961 - 2.339179961 Hartree
134 RY(1)H9 s(100.00%) 0.000875786 - 0.641976054 Hartree
135 RY(1)H10 s(100.00%) 0.000752824 - 0.575169266 Hartree
136 RY(1)H11 s(100.00%) 0.000732711 - 0.574668605 Hartree
137 RY(1)H12 s(100.00%) 0.000763175 - 0.575632881 Hartree
138 RY(1)H13 s(100.00%) 0.002048795 - 0.601244484 Hartree
139 RY(1)O14 s(0.05%)p99.99(98.72%)d27.28(1.23%) 0.002461863 - 1.159144778 Hartree
140 RY(2)O14 s(0.00%)p1.00(95.23%)d0.05(4.77%) 0.000359454 - 1.021181756 Hartree
141 RY(3)O14 s(49.99%)p0.68(34.24%)d0.32(15.77%) 0.000155249 - 1.909230366 Hartree
142 RY(4)O14 s(84.39%)p0.00(0.27%)d0.18(15.34%) 0.000047344 - 3.106042463 Hartree
143 RY(5)O14 s(39.50%)p0.78(30.88%)d0.75(29.63%) 0.000040698 - 1.553227205 Hartree
144 RY(6)O14 s(8.50%)p2.99(25.37%)d7.78(66.13%) 0.000017034 - 1.816731245 Hartree
145 RY(7)O14 s(0.00%)p1.00(1.31%)d75.09(98.69%) 0.000010130 - 1.804959796 Hartree
146 RY(8)O14 s(0.00%)p1.00(3.71%)d25.93(96.29%) 0.000001212 - 1.996921956 Hartree
147 RY(9)O14 s(5.55%)p0.03(0.15%)d16.98(94.30%) 0.000001679 - 2.089391464 Hartree
148 RY(10)O14 s(12.05%)p0.90(10.84%)d6.40(77.11%) 0.000000580 - 2.952519210 Hartree
149 RY(1)H15 s(100.00%) 0.001578727 - 0.650344106 Hartree
150 RY(1)H16 s(100.00%) 0.000673168 - 0.679400723 Hartree
151 RY(1)H17 s(100.00%) 0.000673168 - 0.679400723 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999994329 - -10.186550775 Hartree
2 CR(1)C2 2 1.999995883 - -10.281381810 Hartree
3 CR(1)C3 3 1.999996651 - -10.202676564 Hartree
4 CR(1)C4 4 1.999996350 - -10.198501568 Hartree
5 CR(1)C5 5 1.999996324 - -10.197531125 Hartree
6 CR(1)C6 6 1.999996360 - -10.201834187 Hartree
7 CR(1)C7 7 1.999996330 - -10.198200229 Hartree
8 CR(1)C8 8 1.999996386 - -10.203062620 Hartree
9 CR(1)O14 9 1.999997963 - -19.140731777 Hartree
10 LP(1)O14 10 1.978538250 - -0.554369103 Hartree
11 LP(2)O14 11 1.897174142 - -0.262182809 Hartree
12 BD(1)C1-C2 12, 13 1.991225005 - -0.558149842 Hartree
13 BD(1)C1-H15 14, 15 1.989073252 - -0.473639740 Hartree
14 BD(1)C1-H16 16, 17 1.973546898 - -0.477807396 Hartree
15 BD(1)C1-H17 18, 19 1.973546898 - -0.477807396 Hartree
16 BD(1)C2-C3 20, 21 1.982034111 - -0.573246552 Hartree
17 BD(1)C2-O14 22, 23 1.996161007 - -0.898119450 Hartree
18 BD(2)C2-O14 24, 25 1.974645691 - -0.372158191 Hartree
19 BD(1)C3-C4 26, 27 1.975732370 - -0.584192867 Hartree
20 BD(1)C3-C8 28, 29 1.977390093 - -0.590153480 Hartree
21 BD(2)C3-C8 30, 31 1.638477514 - -0.250711757 Hartree
22 BD(1)C4-C5 32, 33 1.981319020 - -0.590225534 Hartree
23 BD(2)C4-C5 34, 35 1.655081855 - -0.250213706 Hartree
24 BD(1)C4-H13 36, 37 1.981799786 - -0.483076819 Hartree
25 BD(1)C5-C6 38, 39 1.982086913 - -0.588453695 Hartree
26 BD(1)C5-H12 40, 41 1.983327320 - -0.486208871 Hartree
27 BD(1)C6-C7 42, 43 1.982134854 - -0.589783036 Hartree
28 BD(2)C6-C7 44, 45 1.642992855 - -0.250203714 Hartree
29 BD(1)C6-H11 46, 47 1.983595104 - -0.488599969 Hartree
30 BD(1)C7-C8 48, 49 1.980959959 - -0.590330397 Hartree
31 BD(1)C7-H10 50, 51 1.983305131 - -0.486953865 Hartree
32 BD(1)C8-H9 52, 53 1.982065574 - -0.491316784 Hartree
33 BD*(1)C1-C2 0.048898311 - 0.391757403 Hartree
34 BD*(1)C1-H15 0.004497714 - 0.462026036 Hartree
35 BD*(1)C1-H16 0.005823854 - 0.442792979 Hartree
36 BD*(1)C1-H17 0.005823854 - 0.442792979 Hartree
37 BD*(1)C2-C3 0.064543634 - 0.438888281 Hartree
38 BD*(1)C2-O14 0.010131654 - 0.585916838 Hartree
39 BD*(2)C2-O14 0.139458550 - 0.015335982 Hartree
40 BD*(1)C3-C4 0.020577221 - 0.567873204 Hartree
41 BD*(1)C3-C8 0.021324654 - 0.569771993 Hartree
42 BD*(2)C3-C8 0.372154489 β 0.028972140 Hartree
43 BD*(1)C4-C5 0.013352913 β 0.588249119 Hartree
44 BD*(2)C4-C5 0.288126349 β 0.034225903 Hartree
45 BD*(1)C4-H13 0.015690744 β 0.486326221 Hartree
46 BD*(1)C5-C6 0.014870478 β 0.572759980 Hartree
47 BD*(1)C5-H12 0.012190315 β 0.482256840 Hartree
48 BD*(1)C6-C7 0.014435736 β 0.575461394 Hartree
49 BD*(2)C6-C7 0.315979303 β 0.030410098 Hartree
50 BD*(1)C6-H11 0.011658604 β 0.481573808 Hartree
51 BD*(1)C7-C8 0.013769932 β 0.580853651 Hartree
52 BD*(1)C7-H10 0.011836929 β 0.481906758 Hartree
53 BD*(1)C8-H9 0.012340140 β 0.478485019 Hartree
54 RY(1)C1 54 0.001789866 β 0.847813252 Hartree
55 RY(2)C1 55 0.000732778 β 1.016104618 Hartree
56 RY(3)C1 56 0.000281931 β 1.509724974 Hartree
57 RY(4)C1 57 0.000118578 β 1.366455558 Hartree
58 RY(5)C1 58 0.000018504 β 1.632378439 Hartree
59 RY(6)C1 59 0.000015133 β 2.099443254 Hartree
60 RY(7)C1 60 0.000010676 β 3.268365582 Hartree
61 RY(8)C1 61 0.000003070 β 2.247289681 Hartree
62 RY(9)C1 62 0.000001935 β 1.397004985 Hartree
63 RY(10)C1 63 0.000001625 β 2.342115391 Hartree
64 RY(1)C2 64 0.016315557 β 0.807442440 Hartree
65 RY(2)C2 65 0.005083572 β 1.553300985 Hartree
66 RY(3)C2 66 0.002129237 β 1.413497753 Hartree
67 RY(4)C2 67 0.001807326 β 1.792991787 Hartree
68 RY(5)C2 68 0.000771454 β 1.877163251 Hartree
69 RY(6)C2 69 0.000672679 β 1.655680516 Hartree
70 RY(7)C2 70 0.000218868 β 2.111617348 Hartree
71 RY(8)C2 71 0.000079872 β 3.460182813 Hartree
72 RY(9)C2 72 0.000030486 β 1.515142443 Hartree
73 RY(10)C2 73 0.000001845 β 2.262379960 Hartree
74 RY(1)C3 74 0.004992856 β 1.257514149 Hartree
75 RY(2)C3 75 0.004856027 β 1.256937969 Hartree
76 RY(3)C3 76 0.000713625 β 1.350226234 Hartree
77 RY(4)C3 77 0.000687863 β 1.900383817 Hartree
78 RY(5)C3 78 0.000491515 β 0.780417139 Hartree
79 RY(6)C3 79 0.000216722 β 1.836909835 Hartree
80 RY(7)C3 80 0.000126786 β 2.267063710 Hartree
81 RY(8)C3 81 0.000064422 β 4.023600931 Hartree
82 RY(9)C3 82 0.000024690 β 2.371619112 Hartree
83 RY(10)C3 83 0.000000956 β 2.334103287 Hartree
84 RY(1)C4 84 0.005439766 β 1.215526427 Hartree
85 RY(2)C4 85 0.003164655 β 0.823067714 Hartree
86 RY(3)C4 86 0.000664407 β 1.659338498 Hartree
87 RY(4)C4 87 0.000347833 β 0.985189387 Hartree
88 RY(5)C4 88 0.000214857 β 1.168623841 Hartree
89 RY(6)C4 89 0.000107817 β 2.282874037 Hartree
90 RY(7)C4 90 0.000037777 β 3.828928273 Hartree
91 RY(8)C4 91 0.000024283 β 2.557726617 Hartree
92 RY(9)C4 92 0.000002523 β 1.711152373 Hartree
93 RY(10)C4 93 0.000001589 β 2.323854379 Hartree
94 RY(1)C5 94 0.004674061 β 1.265115559 Hartree
95 RY(2)C5 95 0.002367644 β 0.717416439 Hartree
96 RY(3)C5 96 0.000559417 β 1.936197907 Hartree
97 RY(4)C5 97 0.000350215 β 0.720656433 Hartree
98 RY(5)C5 98 0.000164130 β 1.025609242 Hartree
99 RY(6)C5 99 0.000126049 β 2.362422793 Hartree
100 RY(7)C5 100 0.000047130 β 4.206172912 Hartree
101 RY(8)C5 101 0.000004160 β 2.119303620 Hartree
102 RY(9)C5 102 0.000001219 β 1.693058530 Hartree
103 RY(10)C5 103 0.000000942 β 2.347043533 Hartree
104 RY(1)C6 104 0.004637140 β 1.265816763 Hartree
105 RY(2)C6 105 0.002199733 β 0.712597841 Hartree
106 RY(3)C6 106 0.000630970 β 1.928244401 Hartree
107 RY(4)C6 107 0.000362151 β 0.716014349 Hartree
108 RY(5)C6 108 0.000122814 β 2.046814160 Hartree
109 RY(6)C6 109 0.000117857 β 1.304002617 Hartree
110 RY(7)C6 110 0.000038261 β 4.195230573 Hartree
111 RY(8)C6 111 0.000003152 β 2.134197619 Hartree
112 RY(9)C6 112 0.000000105 β 1.694083726 Hartree
113 RY(10)C6 113 0.000000380 β 2.337262891 Hartree
114 RY(1)C7 114 0.004873010 β 1.258229386 Hartree
115 RY(2)C7 115 0.002463844 β 0.718658460 Hartree
116 RY(3)C7 116 0.000560654 β 1.928426973 Hartree
117 RY(4)C7 117 0.000401136 β 0.715983152 Hartree
118 RY(5)C7 118 0.000191218 β 1.135011319 Hartree
119 RY(6)C7 119 0.000114065 β 2.230699741 Hartree
120 RY(7)C7 120 0.000044357 β 4.197826481 Hartree
121 RY(8)C7 121 0.000003403 β 2.160920858 Hartree
122 RY(9)C7 122 0.000001432 β 2.334234734 Hartree
123 RY(10)C7 123 0.000000041 β 1.702944969 Hartree
124 RY(1)C8 124 0.004362912 β 1.268363460 Hartree
125 RY(2)C8 125 0.002024617 β 0.843104998 Hartree
126 RY(3)C8 126 0.000692207 β 1.768047045 Hartree
127 RY(4)C8 127 0.000421788 β 0.848489393 Hartree
128 RY(5)C8 128 0.000140713 β 1.128513489 Hartree
129 RY(6)C8 129 0.000097105 β 2.309639000 Hartree
130 RY(7)C8 130 0.000044145 β 3.483493436 Hartree
131 RY(8)C8 131 0.000016747 β 2.856101849 Hartree
132 RY(9)C8 132 0.000012000 β 1.734529517 Hartree
133 RY(10)C8 133 0.000001961 β 2.339179961 Hartree
134 RY(1)H9 134 0.000875786 β 0.641976054 Hartree
135 RY(1)H10 135 0.000752824 β 0.575169266 Hartree
136 RY(1)H11 136 0.000732711 β 0.574668605 Hartree
137 RY(1)H12 137 0.000763175 β 0.575632881 Hartree
138 RY(1)H13 138 0.002048795 β 0.601244484 Hartree
139 RY(1)O14 139 0.002461863 β 1.159144778 Hartree
140 RY(2)O14 140 0.000359454 β 1.021181756 Hartree
141 RY(3)O14 141 0.000155249 β 1.909230366 Hartree
142 RY(4)O14 142 0.000047344 β 3.106042463 Hartree
143 RY(5)O14 143 0.000040698 β 1.553227205 Hartree
144 RY(6)O14 144 0.000017034 β 1.816731245 Hartree
145 RY(7)O14 145 0.000010130 β 1.804959796 Hartree
146 RY(8)O14 146 0.000001212 β 1.996921956 Hartree
147 RY(9)O14 147 0.000001679 β 2.089391464 Hartree
148 RY(10)O14 148 0.000000580 β 2.952519210 Hartree
149 RY(1)H15 149 0.001578727 β 0.650344106 Hartree
150 RY(1)H16 150 0.000673168 β 0.679400723 Hartree
151 RY(1)H17 151 0.000673168 β 0.679400723 Hartree

Quote

NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP