WebMO Job Summary

574856: C7H3F3 2-trifluoromethylbenzene 2, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C7H3F3
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -567.945643997 Hartree
Dipole Moment 3.1559 Debye
Server batch (587913)
CPU time 126.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.1128946 0.10383498707
b 0.9305505 0.03103982356
c 0.8204267 0.02736648899

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -24.72964 Ha
2 - 2 - -24.72258 Ha
3 - 2 - -24.72258 Ha
4 - 2 - -10.43675 Ha
5 - 2 - -10.24725 Ha
6 - 2 - -10.24173 Ha
7 - 2 - -10.22386 Ha
8 - 2 - -10.22325 Ha
9 - 2 - -10.22089 Ha
10 - 2 - -10.21504 Ha
11 - 2 - -1.30302 Ha
12 - 2 - -1.21777 Ha
13 - 2 - -1.21271 Ha
14 - 2 - -0.89205 Ha
15 - 2 - -0.79782 Ha
16 - 2 - -0.76162 Ha
17 - 2 - -0.70832 Ha
18 - 2 - -0.63649 Ha
19 - 2 - -0.61027 Ha
20 - 2 - -0.58074 Ha
21 - 2 - -0.57686 Ha
22 - 2 - -0.56355 Ha
23 - 2 - -0.51369 Ha
24 - 2 - -0.47756 Ha
25 - 2 - -0.45741 Ha
26 - 2 - -0.45439 Ha
27 - 2 - -0.43118 Ha
28 - 2 - -0.4235 Ha
29 - 2 - -0.41848 Ha
30 - 2 - -0.41176 Ha
31 - 2 - -0.3982 Ha
32 - 2 - -0.39459 Ha
33 - 2 - -0.38562 Ha
34 - 2 - -0.28192 Ha
35 - 2 - -0.28002 Ha
36 - 2 - -0.27802 Ha
37 - 0 - -0.09057 Ha
38 - 0 - -0.04661 Ha
39 - 0 - -0.00283 Ha
40 - 0 - 0.09645 Ha
41 - 0 - 0.13407 Ha
42 - 0 - 0.13594 Ha
43 - 0 - 0.14184 Ha
44 - 0 - 0.17531 Ha
45 - 0 - 0.21519 Ha
46 - 0 - 0.22814 Ha
47 - 0 - 0.24229 Ha
48 - 0 - 0.26156 Ha
49 - 0 - 0.29556 Ha
50 - 0 - 0.34978 Ha
51 - 0 - 0.38418 Ha
52 - 0 - 0.41933 Ha
53 - 0 - 0.462 Ha
54 - 0 - 0.47778 Ha
55 - 0 - 0.48338 Ha
56 - 0 - 0.49568 Ha
57 - 0 - 0.5199 Ha
58 - 0 - 0.53194 Ha
59 - 0 - 0.56679 Ha
60 - 0 - 0.57186 Ha
61 - 0 - 0.57786 Ha
62 - 0 - 0.59719 Ha
63 - 0 - 0.61476 Ha
64 - 0 - 0.61867 Ha
65 - 0 - 0.65029 Ha
66 - 0 - 0.66739 Ha
67 - 0 - 0.68066 Ha
68 - 0 - 0.69938 Ha
69 - 0 - 0.73046 Ha
70 - 0 - 0.76247 Ha
71 - 0 - 0.80645 Ha
72 - 0 - 0.82114 Ha
73 - 0 - 0.82507 Ha
74 - 0 - 0.86972 Ha
75 - 0 - 0.89907 Ha
76 - 0 - 0.93309 Ha
77 - 0 - 0.95823 Ha
78 - 0 - 1.03166 Ha
79 - 0 - 1.06721 Ha
80 - 0 - 1.08475 Ha
81 - 0 - 1.09425 Ha
82 - 0 - 1.10647 Ha
83 - 0 - 1.12498 Ha
84 - 0 - 1.14588 Ha
85 - 0 - 1.21009 Ha
86 - 0 - 1.23077 Ha
87 - 0 - 1.2773 Ha
88 - 0 - 1.30835 Ha
89 - 0 - 1.32403 Ha
90 - 0 - 1.33837 Ha
91 - 0 - 1.37644 Ha
92 - 0 - 1.38172 Ha
93 - 0 - 1.39123 Ha
94 - 0 - 1.40435 Ha
95 - 0 - 1.41516 Ha
96 - 0 - 1.44909 Ha
97 - 0 - 1.48968 Ha
98 - 0 - 1.52095 Ha
99 - 0 - 1.53482 Ha
100 - 0 - 1.60166 Ha
101 - 0 - 1.61993 Ha
102 - 0 - 1.66365 Ha
103 - 0 - 1.68729 Ha
104 - 0 - 1.73084 Ha
105 - 0 - 1.75837 Ha
106 - 0 - 1.7776 Ha
107 - 0 - 1.80337 Ha
108 - 0 - 1.82901 Ha
109 - 0 - 1.85672 Ha
110 - 0 - 1.874 Ha
111 - 0 - 1.91428 Ha
112 - 0 - 1.97233 Ha
113 - 0 - 1.98615 Ha
114 - 0 - 1.9963 Ha
115 - 0 - 2.00507 Ha
116 - 0 - 2.03089 Ha
117 - 0 - 2.03411 Ha
118 - 0 - 2.06523 Ha
119 - 0 - 2.08415 Ha
120 - 0 - 2.10333 Ha
121 - 0 - 2.12451 Ha
122 - 0 - 2.12612 Ha
123 - 0 - 2.14666 Ha
124 - 0 - 2.21127 Ha
125 - 0 - 2.21728 Ha
126 - 0 - 2.27641 Ha
127 - 0 - 2.3073 Ha
128 - 0 - 2.36109 Ha
129 - 0 - 2.37708 Ha
130 - 0 - 2.4644 Ha
131 - 0 - 2.48419 Ha
132 - 0 - 2.49987 Ha
133 - 0 - 2.60007 Ha
134 - 0 - 2.65428 Ha
135 - 0 - 2.70641 Ha
136 - 0 - 2.71175 Ha
137 - 0 - 2.76625 Ha
138 - 0 - 2.78433 Ha
139 - 0 - 2.80997 Ha
140 - 0 - 2.89193 Ha
141 - 0 - 2.90865 Ha
142 - 0 - 3.02375 Ha
143 - 0 - 3.03034 Ha
144 - 0 - 3.08022 Ha
145 - 0 - 3.16211 Ha
146 - 0 - 3.39204 Ha
147 - 0 - 4.04929 Ha
148 - 0 - 4.07215 Ha
149 - 0 - 4.09741 Ha
150 - 0 - 4.25312 Ha
151 - 0 - 4.31255 Ha
152 - 0 - 4.32251 Ha
153 - 0 - 4.46108 Ha
154 - 0 - 4.62258 Ha
155 - 0 - 4.76058 Ha
156 - 0 - 5.53571 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 1.13472  
2 C -0.20688  
3 C -0.21205  
4 C -0.22790  
5 C -0.26756  
6 C 0.06116  
7 C 0.02998  
8 H 0.25614  
9 H 0.25423  
10 H 0.26331  
11 F -0.36626  
12 F -0.35945  
13 F -0.35945  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994890 - -10.436702931 Hartree
2 C1 Val(2s) 0.791905410 - -0.210930854 Hartree
3 C1 Ryd(3s) 0.004613715 - 1.668366046 Hartree
4 C1 Ryd(4s) 0.000325689 - 3.751258115 Hartree
5 C1 Val(2p) 0.567921361 - -0.080436340 Hartree
6 C1 Ryd(3p) 0.017412119 - 0.730973802 Hartree
7 C1 Val(2p) 0.861087571 - -0.099131066 Hartree
8 C1 Ryd(3p) 0.012354216 - 0.637671136 Hartree
9 C1 Val(2p) 0.579254094 - -0.079313206 Hartree
10 C1 Ryd(3p) 0.015097994 - 0.661669640 Hartree
11 C1 Ryd(3d) 0.002248269 - 2.219101010 Hartree
12 C1 Ryd(3d) 0.003520714 - 2.241429094 Hartree
13 C1 Ryd(3d) 0.002850805 - 2.179092482 Hartree
14 C1 Ryd(3d) 0.003203828 - 2.297102927 Hartree
15 C1 Ryd(3d) 0.003485269 - 2.276808746 Hartree
16 C2 Cor(1s) 1.999996338 - -10.247216965 Hartree
17 C2 Val(2s) 0.937924013 - -0.126978287 Hartree
18 C2 Ryd(3s) 0.001499138 - 0.986275386 Hartree
19 C2 Ryd(4s) 0.000103468 - 4.294287466 Hartree
20 C2 Val(2p) 1.078084026 - -0.057856556 Hartree
21 C2 Ryd(3p) 0.005646713 - 0.940826867 Hartree
22 C2 Val(2p) 1.098999351 - -0.087591689 Hartree
23 C2 Ryd(3p) 0.004076149 - 1.204496713 Hartree
24 C2 Val(2p) 1.074232454 - -0.141397792 Hartree
25 C2 Ryd(3p) 0.002063058 - 0.695205358 Hartree
26 C2 Ryd(3d) 0.000834985 - 2.497727084 Hartree
27 C2 Ryd(3d) 0.000618579 - 1.903851078 Hartree
28 C2 Ryd(3d) 0.000526468 - 1.923325356 Hartree
29 C2 Ryd(3d) 0.001588152 - 2.390282657 Hartree
30 C2 Ryd(3d) 0.000686795 - 2.268955037 Hartree
31 C3 Cor(1s) 1.999996393 - -10.223691509 Hartree
32 C3 Val(2s) 0.973670575 - -0.123295824 Hartree
33 C3 Ryd(3s) 0.000825278 - 1.074881161 Hartree
34 C3 Ryd(4s) 0.000068520 - 4.161317789 Hartree
35 C3 Val(2p) 1.168877978 - -0.064584091 Hartree
36 C3 Ryd(3p) 0.004606700 - 1.055754261 Hartree
37 C3 Val(2p) 1.072778937 - -0.031441927 Hartree
38 C3 Ryd(3p) 0.004315869 - 0.784484301 Hartree
39 C3 Val(2p) 0.982928362 - -0.128623635 Hartree
40 C3 Ryd(3p) 0.000556144 - 0.607160466 Hartree
41 C3 Ryd(3d) 0.000908739 - 2.337435364 Hartree
42 C3 Ryd(3d) 0.000367659 - 1.803619025 Hartree
43 C3 Ryd(3d) 0.000525210 - 1.893836948 Hartree
44 C3 Ryd(3d) 0.000876468 - 2.368548788 Hartree
45 C3 Ryd(3d) 0.000742174 - 2.218754212 Hartree
46 C4 Cor(1s) 1.999996432 - -10.223368647 Hartree
47 C4 Val(2s) 0.982254389 - -0.134172722 Hartree
48 C4 Ryd(3s) 0.000852751 - 1.021583104 Hartree
49 C4 Ryd(4s) 0.000075135 - 4.178693404 Hartree
50 C4 Val(2p) 1.122082710 - -0.055070976 Hartree
51 C4 Ryd(3p) 0.004410322 - 0.948946197 Hartree
52 C4 Val(2p) 1.105526502 - -0.039738166 Hartree
53 C4 Ryd(3p) 0.003807479 - 0.821170332 Hartree
54 C4 Val(2p) 1.004863382 - -0.129811130 Hartree
55 C4 Ryd(3p) 0.000544052 - 0.601274073 Hartree
56 C4 Ryd(3d) 0.001054597 - 2.323344927 Hartree
57 C4 Ryd(3d) 0.000444687 - 1.809933555 Hartree
58 C4 Ryd(3d) 0.000427184 - 1.863143143 Hartree
59 C4 Ryd(3d) 0.000799852 - 2.334066644 Hartree
60 C4 Ryd(3d) 0.000757504 - 2.193292049 Hartree
61 C5 Cor(1s) 1.999996014 - -10.241695442 Hartree
62 C5 Val(2s) 0.999692809 - -0.140571721 Hartree
63 C5 Ryd(3s) 0.000820363 - 1.066584865 Hartree
64 C5 Ryd(4s) 0.000050272 - 4.114900092 Hartree
65 C5 Val(2p) 1.029926280 - -0.045021644 Hartree
66 C5 Ryd(3p) 0.005073866 - 0.615828982 Hartree
67 C5 Val(2p) 1.215264833 - -0.076769257 Hartree
68 C5 Ryd(3p) 0.004317135 - 1.034344356 Hartree
69 C5 Val(2p) 1.007662651 - -0.137797452 Hartree
70 C5 Ryd(3p) 0.000700530 - 0.590344373 Hartree
71 C5 Ryd(3d) 0.000933702 - 2.370777708 Hartree
72 C5 Ryd(3d) 0.000499592 - 1.890632508 Hartree
73 C5 Ryd(3d) 0.000555662 - 1.807325216 Hartree
74 C5 Ryd(3d) 0.001316929 - 2.292681514 Hartree
75 C5 Ryd(3d) 0.000747065 - 2.226505848 Hartree
76 C6 Cor(1s) 1.999996577 - -10.220732338 Hartree
77 C6 Val(2s) 0.954183965 - -0.077510088 Hartree
78 C6 Ryd(3s) 0.001879634 - 1.198807550 Hartree
79 C6 Ryd(4s) 0.000046125 - 4.047231422 Hartree
80 C6 Val(2p) 0.904293983 - -0.070461053 Hartree
81 C6 Ryd(3p) 0.004347033 - 0.632073001 Hartree
82 C6 Val(2p) 1.093108279 - 0.026430560 Hartree
83 C6 Ryd(3p) 0.003605779 - 0.760177010 Hartree
84 C6 Val(2p) 0.972916425 - -0.100359819 Hartree
85 C6 Ryd(3p) 0.000407876 - 0.616926613 Hartree
86 C6 Ryd(3d) 0.001258775 - 2.392097474 Hartree
87 C6 Ryd(3d) 0.000561674 - 1.801676961 Hartree
88 C6 Ryd(3d) 0.000769169 - 2.024075768 Hartree
89 C6 Ryd(3d) 0.000856715 - 2.405477437 Hartree
90 C6 Ryd(3d) 0.000612624 - 2.188262199 Hartree
91 C7 Cor(1s) 1.999996373 - -10.215137737 Hartree
92 C7 Val(2s) 0.953319049 - -0.065206022 Hartree
93 C7 Ryd(3s) 0.002177854 - 1.247220354 Hartree
94 C7 Ryd(4s) 0.000027769 - 4.076307159 Hartree
95 C7 Val(2p) 0.958827125 - -0.039528962 Hartree
96 C7 Ryd(3p) 0.004677732 - 0.650831355 Hartree
97 C7 Val(2p) 1.112207307 - -0.003471155 Hartree
98 C7 Ryd(3p) 0.004451535 - 0.754072587 Hartree
99 C7 Val(2p) 0.929467533 - -0.093303806 Hartree
100 C7 Ryd(3p) 0.000554792 - 0.625997741 Hartree
101 C7 Ryd(3d) 0.001333174 - 2.322109860 Hartree
102 C7 Ryd(3d) 0.000581028 - 1.866541717 Hartree
103 C7 Ryd(3d) 0.000809568 - 1.984410714 Hartree
104 C7 Ryd(3d) 0.000903456 - 2.490548581 Hartree
105 C7 Ryd(3d) 0.000687122 - 2.205911613 Hartree
106 H8 Val(1s) 0.742943884 - 0.092257272 Hartree
107 H8 Ryd(2s) 0.000911189 - 0.542583904 Hartree
108 H9 Val(1s) 0.745074891 - 0.091430548 Hartree
109 H9 Ryd(2s) 0.000694402 - 0.559040056 Hartree
110 H10 Val(1s) 0.735465057 - 0.097665907 Hartree
111 H10 Ryd(2s) 0.001228283 - 0.577732156 Hartree
112 F11 Cor(1s) 1.999998970 - -24.729614215 Hartree
113 F11 Val(2s) 1.845269274 - -1.058514973 Hartree
114 F11 Ryd(3s) 0.000398832 - 2.537861517 Hartree
115 F11 Ryd(4s) 0.000040586 - 3.706886015 Hartree
116 F11 Val(2p) 1.655921542 - -0.440778947 Hartree
117 F11 Ryd(3p) 0.000097300 - 1.952541049 Hartree
118 F11 Val(2p) 1.925241903 - -0.427768845 Hartree
119 F11 Ryd(3p) 0.000314140 - 1.510937245 Hartree
120 F11 Val(2p) 1.931529413 - -0.425426276 Hartree
121 F11 Ryd(3p) 0.000155521 - 1.415727749 Hartree
122 F11 Ryd(3d) 0.001994248 - 2.122454040 Hartree
123 F11 Ryd(3d) 0.001871454 - 1.993101155 Hartree
124 F11 Ryd(3d) 0.000266885 - 1.857067079 Hartree
125 F11 Ryd(3d) 0.002327681 - 2.268598277 Hartree
126 F11 Ryd(3d) 0.000835940 - 2.036167894 Hartree
127 F12 Cor(1s) 1.999999033 - -24.722555986 Hartree
128 F12 Val(2s) 1.846628606 - -1.051716346 Hartree
129 F12 Ryd(3s) 0.000457208 - 2.452885973 Hartree
130 F12 Ryd(4s) 0.000026616 - 3.521144850 Hartree
131 F12 Val(2p) 1.875388550 - -0.421535687 Hartree
132 F12 Ryd(3p) 0.000141779 - 1.533284584 Hartree
133 F12 Val(2p) 1.888742109 - -0.421945070 Hartree
134 F12 Ryd(3p) 0.000364498 - 1.509066868 Hartree
135 F12 Val(2p) 1.740120685 - -0.429447438 Hartree
136 F12 Ryd(3p) 0.000109319 - 1.749128368 Hartree
137 F12 Ryd(3d) 0.000843939 - 1.964482281 Hartree
138 F12 Ryd(3d) 0.001919533 - 2.162103862 Hartree
139 F12 Ryd(3d) 0.001814167 - 2.153316173 Hartree
140 F12 Ryd(3d) 0.000765652 - 1.920147016 Hartree
141 F12 Ryd(3d) 0.002126922 - 2.126022631 Hartree
142 F13 Cor(1s) 1.999999033 - -24.722555986 Hartree
143 F13 Val(2s) 1.846628606 - -1.051716346 Hartree
144 F13 Ryd(3s) 0.000457208 - 2.452885973 Hartree
145 F13 Ryd(4s) 0.000026616 - 3.521144850 Hartree
146 F13 Val(2p) 1.875388550 - -0.421535687 Hartree
147 F13 Ryd(3p) 0.000141779 - 1.533284584 Hartree
148 F13 Val(2p) 1.888742109 - -0.421945070 Hartree
149 F13 Ryd(3p) 0.000364498 - 1.509066868 Hartree
150 F13 Val(2p) 1.740120685 - -0.429447438 Hartree
151 F13 Ryd(3p) 0.000109319 - 1.749128368 Hartree
152 F13 Ryd(3d) 0.000843939 - 1.964482281 Hartree
153 F13 Ryd(3d) 0.001919533 - 2.162103862 Hartree
154 F13 Ryd(3d) 0.001814167 - 2.153316173 Hartree
155 F13 Ryd(3d) 0.000765652 - 1.920147016 Hartree
156 F13 Ryd(3d) 0.002126922 - 2.126022631 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994890 - -10.436702931 Hartree
2 CR(1)C2 s(100.00%) 1.999996338 - -10.247216965 Hartree
3 CR(1)C3 s(100.00%) 1.999996393 - -10.223691509 Hartree
4 CR(1)C4 s(100.00%) 1.999996432 - -10.223368647 Hartree
5 CR(1)C5 s(100.00%) 1.999996014 - -10.241695442 Hartree
6 CR(1)C6 s(100.00%) 1.999996577 - -10.220732338 Hartree
7 CR(1)C7 s(100.00%) 1.999996373 - -10.215137737 Hartree
8 CR(1)F11 s(100.00%) 1.999998970 - -24.729614215 Hartree
9 CR(1)F12 s(100.00%) 1.999999033 - -24.722555986 Hartree
10 CR(1)F13 s(100.00%) 1.999999033 - -24.722555986 Hartree
11 LP(1)F11 s(71.11%)p0.41(28.88%)d0.00(0.01%) 1.987624085 - -0.886396689 Hartree
12 LP(2)F11 s(0.05%)p99.99(99.86%)d2.04(0.09%) 1.948485334 - -0.428298356 Hartree
13 LP(3)F11 s(0.00%)p1.00(99.90%)d0.00(0.10%) 1.933500595 - -0.426559738 Hartree
14 LP(1)F12 s(71.44%)p0.40(28.55%)d0.00(0.01%) 1.987865643 - -0.881409708 Hartree
15 LP(2)F12 s(0.08%)p99.99(99.83%)d1.30(0.10%) 1.946790261 - -0.420769572 Hartree
16 LP(3)F12 s(0.01%)p1.00(99.89%)d0.00(0.11%) 1.930111377 - -0.419663582 Hartree
17 LP(1)F13 s(71.44%)p0.40(28.55%)d0.00(0.01%) 1.987865643 - -0.881409708 Hartree
18 LP(2)F13 s(0.08%)p99.99(99.83%)d1.30(0.10%) 1.946790261 - -0.420769572 Hartree
19 LP(3)F13 s(0.01%)p1.00(99.89%)d0.00(0.11%) 1.930111377 - -0.419663582 Hartree
20 BD(1)C1(C2) 1s(36.03%)p1.77(63.88%)d0.00(0.08%) 0.982973353 - -0.129825172 Hartree
21 BD(1)C2(C1) 2s(30.00%)p2.33(69.93%)d0.00(0.08%) 1.078153813 - -0.149716653 Hartree
22 BD(1)C1(F11) 1s(21.20%)p3.70(78.47%)d0.02(0.33%) 0.600002053 - -0.097531249 Hartree
23 BD(1)F11(C1) 11s(28.83%)p2.46(70.98%)d0.01(0.19%) 1.495351263 - -0.614655043 Hartree
24 BD(1)C1(F12) 1s(21.36%)p3.67(78.32%)d0.02(0.32%) 0.608402497 - -0.094109761 Hartree
25 BD(1)F12(C1) 12s(28.46%)p2.51(71.35%)d0.01(0.19%) 1.493274724 - -0.605842160 Hartree
26 BD(1)C1(F13) 1s(21.36%)p3.67(78.32%)d0.02(0.32%) 0.608402497 - -0.094109761 Hartree
27 BD(1)F13(C1) 13s(28.46%)p2.51(71.35%)d0.01(0.19%) 1.493274724 - -0.605842160 Hartree
28 BD(1)C2(C3) 2s(37.81%)p1.64(62.15%)d0.00(0.05%) 1.019350326 - -0.054388561 Hartree
29 BD(1)C3(C2) 3s(34.68%)p1.88(65.26%)d0.00(0.06%) 0.967566869 - -0.028384903 Hartree
30 BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.074268810 - -0.140841005 Hartree
31 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.983129291 - -0.128141540 Hartree
32 BD(1)C2(C7) 2s(32.13%)p2.11(67.81%)d0.00(0.06%) 1.019940249 - -0.061591543 Hartree
33 BD(1)C7(C2) 7s(49.01%)p1.04(50.91%)d0.00(0.07%) 0.980117154 - -0.025173486 Hartree
34 BD(1)C3(C4) 3s(36.24%)p1.76(63.70%)d0.00(0.06%) 1.002038874 - -0.033436427 Hartree
35 BD(1)C4(C3) 4s(36.09%)p1.77(63.84%)d0.00(0.07%) 0.992639725 - -0.030974965 Hartree
36 BD(1)C3(H10) 3s(29.02%)p2.44(70.91%)d0.00(0.07%) 1.249667201 - -0.141236602 Hartree
37 BD(1)H10(C3) 10s(100.00%) 0.735461159 - 0.098928462 Hartree
38 BD(1)C4(C5) 4s(34.98%)p1.86(64.95%)d0.00(0.06%) 0.982094842 - -0.040252021 Hartree
39 BD(1)C5(C4) 5s(36.52%)p1.74(63.41%)d0.00(0.06%) 0.994097637 - -0.041716306 Hartree
40 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.005246276 - -0.130288902 Hartree
41 BD(2)C5(C4) 5s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.008326103 - -0.138090094 Hartree
42 BD(1)C4(H9) 4s(28.86%)p2.46(71.07%)d0.00(0.08%) 1.239722502 - -0.139899178 Hartree
43 BD(1)H9(C4) 9s(100.00%) 0.745073383 - 0.092209444 Hartree
44 BD(1)C5(C6) 5s(31.89%)p2.13(68.03%)d0.00(0.08%) 0.991673610 - -0.043215235 Hartree
45 BD(1)C6(C5) 6s(49.46%)p1.02(50.47%)d0.00(0.07%) 1.007875020 - -0.041052282 Hartree
46 BD(1)C5(H8) 5s(31.49%)p2.17(68.44%)d0.00(0.07%) 1.264466815 - -0.159962994 Hartree
47 BD(1)H8(C5) 8s(100.00%) 0.742936466 - 0.093973570 Hartree
48 BD(1)C6(C7) 6s(50.37%)p0.98(49.54%)d0.00(0.09%) 1.003648159 - 0.028555912 Hartree
49 BD(1)C7(C6) 7s(50.39%)p0.98(49.51%)d0.00(0.09%) 0.997672035 - 0.037385399 Hartree
50 BD(2)C6(C7) 6s(0.24%)p99.99(99.66%)d0.42(0.10%) 0.946562144 - -0.090992131 Hartree
51 BD(2)C7(C6) 7s(0.66%)p99.99(99.23%)d0.16(0.11%) 1.053440540 - -0.101903152 Hartree
52 BD(3)C6(C7) 6s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.973451484 - -0.099503848 Hartree
53 BD(3)C7(C6) 7s(0.00%)p1.00(99.90%)d0.00(0.10%) 0.930131262 - -0.091046688 Hartree
54 RY(1)C1 s(0.01%)p99.99(93.32%)d99.99(6.67%) 0.019272988 - 0.821127152 Hartree
55 RY(2)C1 s(0.00%)p1.00(89.71%)d0.11(10.29%) 0.017629624 - 0.817364981 Hartree
56 RY(3)C1 s(10.54%)p7.66(80.70%)d0.83(8.76%) 0.015019352 - 0.759997432 Hartree
57 RY(4)C1 s(66.78%)p0.02(1.13%)d0.48(32.08%) 0.003744977 - 1.874499687 Hartree
58 RY(5)C1 s(0.06%)p99.99(6.74%)d99.99(93.20%) 0.002759563 - 2.167076197 Hartree
59 RY(6)C1 s(0.00%)p1.00(4.39%)d21.76(95.61%) 0.002545266 - 2.080671557 Hartree
60 RY(7)C1 s(0.00%)p1.00(6.35%)d14.74(93.65%) 0.002324210 - 2.160626489 Hartree
61 RY(8)C1 s(0.03%)p12.32(0.42%)d99.99(99.55%) 0.001873529 - 2.233176419 Hartree
62 RY(9)C1 s(28.61%)p0.60(17.12%)d1.90(54.26%) 0.000243180 - 2.508162357 Hartree
63 RY(10)C1 s(94.02%)p0.01(1.11%)d0.05(4.87%) 0.000087966 - 3.186535205 Hartree
64 RY(1)C2 s(10.62%)p7.56(80.28%)d0.86(9.10%) 0.006227082 - 1.165989132 Hartree
65 RY(2)C2 s(0.62%)p99.99(94.03%)d8.70(5.36%) 0.003969900 - 1.179892864 Hartree
66 RY(3)C2 s(0.00%)p1.00(99.22%)d0.01(0.78%) 0.002071548 - 0.706486668 Hartree
67 RY(4)C2 s(58.80%)p0.34(20.20%)d0.36(21.00%) 0.001177971 - 1.265531355 Hartree
68 RY(5)C2 s(0.00%)p1.00(0.11%)d99.99(99.89%) 0.000720088 - 1.892854152 Hartree
69 RY(6)C2 s(0.00%)p1.00(0.70%)d99.99(99.30%) 0.000380114 - 1.922484186 Hartree
70 RY(7)C2 s(10.15%)p0.07(0.68%)d8.79(89.17%) 0.000289192 - 2.356515617 Hartree
71 RY(8)C2 s(40.32%)p0.08(3.22%)d1.40(56.46%) 0.000252368 - 2.546048417 Hartree
72 RY(9)C2 s(66.03%)p0.02(1.49%)d0.49(32.48%) 0.000051140 - 3.634340686 Hartree
73 RY(10)C2 s(13.53%)p0.02(0.22%)d6.37(86.25%) 0.000030751 - 2.427803364 Hartree
74 RY(1)C3 s(0.02%)p99.99(96.79%)d99.99(3.20%) 0.004881893 - 1.160531987 Hartree
75 RY(2)C3 s(0.35%)p99.99(96.93%)d7.70(2.72%) 0.002738074 - 0.796861254 Hartree
76 RY(3)C3 s(0.00%)p1.00(10.25%)d8.75(89.75%) 0.000713685 - 1.780654371 Hartree
77 RY(4)C3 s(81.94%)p0.01(1.18%)d0.21(16.88%) 0.000588702 - 1.162662342 Hartree
78 RY(5)C3 s(0.00%)p1.00(82.74%)d0.21(17.26%) 0.000518747 - 0.800035124 Hartree
79 RY(6)C3 s(4.20%)p0.27(1.14%)d22.56(94.67%) 0.000114275 - 2.264585170 Hartree
80 RY(7)C3 s(12.36%)p0.33(4.09%)d6.76(83.55%) 0.000041792 - 2.122456529 Hartree
81 RY(8)C3 s(96.53%)p0.00(0.01%)d0.04(3.46%) 0.000031696 - 4.167917626 Hartree
82 RY(9)C3 s(0.00%)p1.00(7.05%)d13.18(92.95%) 0.000015652 - 1.723444849 Hartree
83 RY(10)C3 s(4.67%)p0.00(0.01%)d20.43(95.33%) 0.000001864 - 2.309897058 Hartree
84 RY(1)C4 s(0.72%)p99.99(91.94%)d10.17(7.34%) 0.004251862 - 1.231372946 Hartree
85 RY(2)C4 s(2.78%)p34.36(95.63%)d0.57(1.58%) 0.002187111 - 0.729417888 Hartree
86 RY(3)C4 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000645421 - 1.913462979 Hartree
87 RY(4)C4 s(81.88%)p0.07(5.85%)d0.15(12.27%) 0.000574573 - 1.067457850 Hartree
88 RY(5)C4 s(0.00%)p1.00(87.81%)d0.14(12.19%) 0.000384033 - 0.709937370 Hartree
89 RY(6)C4 s(6.57%)p0.11(0.72%)d14.11(92.71%) 0.000107511 - 2.217592137 Hartree
90 RY(7)C4 s(98.11%)p0.00(0.27%)d0.02(1.62%) 0.000036205 - 4.171957842 Hartree
91 RY(8)C4 s(9.50%)p0.45(4.28%)d9.07(86.21%) 0.000005705 - 2.108273189 Hartree
92 RY(9)C4 s(0.00%)p1.00(12.22%)d7.19(87.78%) 0.000003575 - 1.651428195 Hartree
93 RY(10)C4 s(0.50%)p2.87(1.44%)d99.99(98.05%) 0.000001207 - 2.277169105 Hartree
94 RY(1)C5 s(4.03%)p20.31(81.94%)d3.48(14.03%) 0.004475123 - 1.165171154 Hartree
95 RY(2)C5 s(0.85%)p99.99(97.21%)d2.27(1.93%) 0.002782417 - 0.762764097 Hartree
96 RY(3)C5 s(0.00%)p1.00(23.04%)d3.34(76.96%) 0.000639383 - 1.588904241 Hartree
97 RY(4)C5 s(53.73%)p0.21(11.02%)d0.66(35.25%) 0.000541616 - 1.382655603 Hartree
98 RY(5)C5 s(0.00%)p1.00(68.96%)d0.45(31.04%) 0.000452857 - 0.963894954 Hartree
99 RY(6)C5 s(54.23%)p0.02(0.89%)d0.83(44.88%) 0.000064361 - 3.070353632 Hartree
100 RY(7)C5 s(47.74%)p0.08(3.91%)d1.01(48.35%) 0.000038447 - 2.125247454 Hartree
101 RY(8)C5 s(31.27%)p0.15(4.76%)d2.05(63.97%) 0.000003093 - 2.825313894 Hartree
102 RY(9)C5 s(0.00%)p1.00(8.06%)d11.41(91.94%) 0.000000092 - 1.735795544 Hartree
103 RY(10)C5 s(8.24%)p0.05(0.38%)d11.09(91.38%) 0.000000135 - 2.372649444 Hartree
104 RY(1)C6 s(1.63%)p59.94(97.64%)d0.45(0.73%) 0.003634115 - 0.721923736 Hartree
105 RY(2)C6 s(3.75%)p24.05(90.20%)d1.61(6.05%) 0.002197051 - 0.842685517 Hartree
106 RY(3)C6 s(0.00%)p1.00(2.20%)d44.47(97.80%) 0.000790705 - 1.989249681 Hartree
107 RY(4)C6 s(0.00%)p1.00(86.79%)d0.15(13.21%) 0.000408934 - 0.744550890 Hartree
108 RY(5)C6 s(85.91%)p0.04(3.65%)d0.12(10.44%) 0.000180479 - 1.163623071 Hartree
109 RY(6)C6 s(5.79%)p0.93(5.40%)d15.35(88.81%) 0.000066770 - 2.264222709 Hartree
110 RY(7)C6 s(94.98%)p0.01(1.37%)d0.04(3.66%) 0.000024794 - 4.010906750 Hartree
111 RY(8)C6 s(0.00%)p1.00(11.09%)d8.02(88.91%) 0.000004022 - 1.708022798 Hartree
112 RY(9)C6 s(6.46%)p0.30(1.94%)d14.18(91.60%) 0.000002799 - 2.134811626 Hartree
113 RY(10)C6 s(1.42%)p0.09(0.13%)d69.36(98.45%) 0.000001582 - 2.467900604 Hartree
114 RY(1)C7 s(0.39%)p99.99(98.50%)d2.84(1.11%) 0.004148514 - 0.759641066 Hartree
115 RY(2)C7 s(3.67%)p25.98(95.45%)d0.24(0.87%) 0.002910145 - 0.667562362 Hartree
116 RY(3)C7 s(0.00%)p1.00(4.32%)d22.14(95.68%) 0.000680537 - 1.938013468 Hartree
117 RY(4)C7 s(0.00%)p1.00(89.82%)d0.11(10.18%) 0.000585523 - 0.733459548 Hartree
118 RY(5)C7 s(86.60%)p0.04(3.83%)d0.11(9.57%) 0.000241564 - 1.227102973 Hartree
119 RY(6)C7 s(3.14%)p0.36(1.14%)d30.47(95.72%) 0.000052320 - 2.424182801 Hartree
120 RY(7)C7 s(87.45%)p0.01(0.85%)d0.13(11.70%) 0.000016731 - 3.828165815 Hartree
121 RY(8)C7 s(0.00%)p1.00(5.97%)d15.76(94.03%) 0.000015599 - 1.803220037 Hartree
122 RY(9)C7 s(16.33%)p0.03(0.47%)d5.10(83.20%) 0.000009476 - 2.325851702 Hartree
123 RY(10)C7 s(2.34%)p0.04(0.10%)d41.66(97.55%) 0.000003645 - 2.495979887 Hartree
124 RY(1)H8 s(100.00%) 0.000918608 - 0.540867606 Hartree
125 RY(1)H9 s(100.00%) 0.000695910 - 0.558261160 Hartree
126 RY(1)H10 s(100.00%) 0.001232181 - 0.576469601 Hartree
127 RY(1)F11 s(59.49%)p0.64(38.14%)d0.04(2.37%) 0.000608200 - 2.450201570 Hartree
128 RY(2)F11 s(8.69%)p6.27(54.48%)d4.24(36.83%) 0.000252905 - 1.735319924 Hartree
129 RY(3)F11 s(0.00%)p1.00(58.75%)d0.70(41.25%) 0.000238546 - 1.750556530 Hartree
130 RY(4)F11 s(0.00%)p1.00(15.74%)d5.35(84.26%) 0.000069247 - 1.780595106 Hartree
131 RY(5)F11 s(6.33%)p2.07(13.12%)d12.72(80.55%) 0.000060182 - 1.971466785 Hartree
132 RY(6)F11 s(22.77%)p1.19(26.98%)d2.21(50.25%) 0.000032254 - 1.845173337 Hartree
133 RY(7)F11 s(63.24%)p0.08(5.28%)d0.50(31.48%) 0.000016177 - 2.952665609 Hartree
134 RY(8)F11 s(0.00%)p1.00(25.61%)d2.90(74.39%) 0.000014886 - 1.735877809 Hartree
135 RY(9)F11 s(33.72%)p1.83(61.78%)d0.13(4.50%) 0.000008316 - 2.891986399 Hartree
136 RY(10)F11 s(5.79%)p0.08(0.48%)d16.19(93.73%) 0.000002729 - 2.290919737 Hartree
137 RY(1)F12 s(60.08%)p0.63(38.11%)d0.03(1.80%) 0.000704466 - 2.389600464 Hartree
138 RY(2)F12 s(11.19%)p5.77(64.58%)d2.17(24.23%) 0.000284029 - 1.720629801 Hartree
139 RY(3)F12 s(0.81%)p66.22(53.44%)d56.70(45.76%) 0.000200206 - 1.892397974 Hartree
140 RY(4)F12 s(4.15%)p3.40(14.12%)d19.69(81.73%) 0.000098408 - 1.992337457 Hartree
141 RY(5)F12 s(1.08%)p22.33(24.13%)d69.20(74.79%) 0.000059185 - 1.733745251 Hartree
142 RY(6)F12 s(8.63%)p1.09(9.38%)d9.50(81.99%) 0.000032561 - 2.252737488 Hartree
143 RY(7)F12 s(42.29%)p0.48(20.49%)d0.88(37.22%) 0.000013341 - 2.066148605 Hartree
144 RY(8)F12 s(25.86%)p0.86(22.20%)d2.01(51.94%) 0.000008805 - 1.854355649 Hartree
145 RY(9)F12 s(7.63%)p0.41(3.12%)d11.70(89.26%) 0.000004714 - 2.294805517 Hartree
146 RY(10)F12 s(38.31%)p1.33(50.82%)d0.28(10.87%) 0.000001864 - 2.897864883 Hartree
147 RY(1)F13 s(60.08%)p0.63(38.11%)d0.03(1.80%) 0.000704466 - 2.389600464 Hartree
148 RY(2)F13 s(11.19%)p5.77(64.58%)d2.17(24.23%) 0.000284029 - 1.720629801 Hartree
149 RY(3)F13 s(0.81%)p66.22(53.44%)d56.70(45.76%) 0.000200206 - 1.892397974 Hartree
150 RY(4)F13 s(4.15%)p3.40(14.12%)d19.69(81.73%) 0.000098408 - 1.992337457 Hartree
151 RY(5)F13 s(1.08%)p22.33(24.13%)d69.20(74.79%) 0.000059185 - 1.733745251 Hartree
152 RY(6)F13 s(8.63%)p1.09(9.38%)d9.50(81.99%) 0.000032561 - 2.252737488 Hartree
153 RY(7)F13 s(42.29%)p0.48(20.49%)d0.88(37.22%) 0.000013341 - 2.066148606 Hartree
154 RY(8)F13 s(25.86%)p0.86(22.20%)d2.01(51.94%) 0.000008805 - 1.854355649 Hartree
155 RY(9)F13 s(7.63%)p0.41(3.12%)d11.70(89.26%) 0.000004714 - 2.294805517 Hartree
156 RY(10)F13 s(38.31%)p1.33(50.82%)d0.28(10.87%) 0.000001864 - 2.897864881 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 250 1.999994890 - -10.436702931 Hartree
2 CR(1)C2 251 1.999996338 - -10.247216965 Hartree
3 CR(1)C3 252 1.999996393 - -10.223691509 Hartree
4 CR(1)C4 253 1.999996432 - -10.223368647 Hartree
5 CR(1)C5 254 1.999996014 - -10.241695442 Hartree
6 CR(1)C6 255 1.999996577 - -10.220732338 Hartree
7 CR(1)C7 256 1.999996373 - -10.215137737 Hartree
8 CR(1)F11 257 1.999998970 - -24.729614215 Hartree
9 CR(1)F12 258 1.999999033 - -24.722555986 Hartree
10 CR(1)F13 259 1.999999033 - -24.722555986 Hartree
11 LP(1)F11 260 1.987624085 - -0.886396689 Hartree
12 LP(2)F11 261 1.948485334 - -0.428298356 Hartree
13 LP(3)F11 262 1.933500595 - -0.426559738 Hartree
14 LP(1)F12 263 1.987865643 - -0.881409708 Hartree
15 LP(2)F12 264 1.946790261 - -0.420769572 Hartree
16 LP(3)F12 265 1.930111377 - -0.419663582 Hartree
17 LP(1)F13 266 1.987865643 - -0.881409708 Hartree
18 LP(2)F13 267 1.946790261 - -0.420769572 Hartree
19 LP(3)F13 268 1.930111377 - -0.419663582 Hartree
20 BD(1)C1-C2 269, 270 1.989929307 - -0.639592168 Hartree
21 BD(1)C1-F11 271, 272 1.993560294 - -0.931794092 Hartree
22 BD(1)C1-F12 273, 274 1.992832117 - -0.925109453 Hartree
23 BD(1)C1-F13 275, 276 1.992832117 - -0.925109453 Hartree
24 BD(1)C2-C3 277, 278 1.961664579 - -0.613460687 Hartree
25 BD(2)C2-C3 279, 280 1.701762233 - -0.273878567 Hartree
26 BD(1)C2-C7 281, 282 1.973250654 - -0.622624050 Hartree
27 BD(1)C3-C4 283, 284 1.983083419 - -0.609119409 Hartree
28 BD(1)C3-H10 285, 286 1.973224300 - -0.506290799 Hartree
29 BD(1)C4-C5 287, 288 1.958208026 - -0.606788562 Hartree
30 BD(2)C4-C5 289, 290 1.691791071 - -0.270581568 Hartree
31 BD(1)C4-H9 291, 292 1.973767993 - -0.507340314 Hartree
32 BD(1)C5-C6 293, 294 1.983027685 - -0.627421517 Hartree
33 BD(1)C5-H8 295, 296 1.987958782 - -0.524758004 Hartree
34 BD(1)C6-C7 297, 298 1.990075074 - -0.669680668 Hartree
35 BD(2)C6-C7 299, 300 1.926350780 - -0.306695068 Hartree
36 BD(3)C6-C7 301, 302 1.671748495 - -0.280912249 Hartree
37 BD*(1)C1-C2 0.071197859 - 0.360050344 Hartree
38 BD*(1)C1-F11 0.101793023 - 0.219607800 Hartree
39 BD*(1)C1-F12 0.108845104 - 0.225157531 Hartree
40 BD*(1)C1-F13 0.108845104 - 0.225157531 Hartree
41 BD*(1)C2-C3 0.025252616 - 0.530687223 Hartree
42 BD*(2)C2-C3 0.355635869 β 0.004896022 Hartree
43 BD*(1)C2-C7 0.026806749 β 0.535859021 Hartree
44 BD*(1)C3-C4 0.011595180 β 0.544708017 Hartree
45 BD*(1)C3-H10 0.011904061 β 0.463982659 Hartree
46 BD*(1)C4-C5 0.017984452 β 0.524820234 Hartree
47 BD*(2)C4-C5 0.321781309 β 0.002202571 Hartree
48 BD*(1)C4-H9 0.011027892 β 0.459650581 Hartree
49 BD*(1)C5-C6 0.016520945 β 0.543154000 Hartree
50 BD*(1)C5-H8 0.019444499 β 0.458768580 Hartree
51 BD*(1)C6-C7 0.011245120 β 0.735621979 Hartree
52 BD*(2)C6-C7 0.073651904 β 0.113799786 Hartree
53 BD*(3)C6-C7 0.231834251 β 0.090361714 Hartree
54 RY(1)C1 303 0.019272988 β 0.821127152 Hartree
55 RY(2)C1 304 0.017629624 β 0.817364981 Hartree
56 RY(3)C1 305 0.015019352 β 0.759997432 Hartree
57 RY(4)C1 306 0.003744977 β 1.874499687 Hartree
58 RY(5)C1 307 0.002759563 β 2.167076197 Hartree
59 RY(6)C1 308 0.002545266 β 2.080671557 Hartree
60 RY(7)C1 309 0.002324210 β 2.160626489 Hartree
61 RY(8)C1 310 0.001873529 β 2.233176419 Hartree
62 RY(9)C1 311 0.000243180 β 2.508162357 Hartree
63 RY(10)C1 312 0.000087966 β 3.186535205 Hartree
64 RY(1)C2 313 0.006227082 β 1.165989132 Hartree
65 RY(2)C2 314 0.003969900 β 1.179892864 Hartree
66 RY(3)C2 315 0.002071548 β 0.706486668 Hartree
67 RY(4)C2 316 0.001177971 β 1.265531355 Hartree
68 RY(5)C2 317 0.000720088 β 1.892854152 Hartree
69 RY(6)C2 318 0.000380114 β 1.922484186 Hartree
70 RY(7)C2 319 0.000289192 β 2.356515617 Hartree
71 RY(8)C2 320 0.000252368 β 2.546048417 Hartree
72 RY(9)C2 321 0.000051140 β 3.634340686 Hartree
73 RY(10)C2 322 0.000030751 β 2.427803364 Hartree
74 RY(1)C3 323 0.004881893 β 1.160531987 Hartree
75 RY(2)C3 324 0.002738074 β 0.796861254 Hartree
76 RY(3)C3 325 0.000713685 β 1.780654371 Hartree
77 RY(4)C3 326 0.000588702 β 1.162662342 Hartree
78 RY(5)C3 327 0.000518747 β 0.800035124 Hartree
79 RY(6)C3 328 0.000114275 β 2.264585170 Hartree
80 RY(7)C3 329 0.000041792 β 2.122456529 Hartree
81 RY(8)C3 330 0.000031696 β 4.167917626 Hartree
82 RY(9)C3 331 0.000015652 β 1.723444849 Hartree
83 RY(10)C3 332 0.000001864 β 2.309897058 Hartree
84 RY(1)C4 333 0.004251862 β 1.231372946 Hartree
85 RY(2)C4 334 0.002187111 β 0.729417888 Hartree
86 RY(3)C4 335 0.000645421 β 1.913462979 Hartree
87 RY(4)C4 336 0.000574573 β 1.067457850 Hartree
88 RY(5)C4 337 0.000384033 β 0.709937370 Hartree
89 RY(6)C4 338 0.000107511 β 2.217592137 Hartree
90 RY(7)C4 339 0.000036205 β 4.171957842 Hartree
91 RY(8)C4 340 0.000005705 β 2.108273189 Hartree
92 RY(9)C4 341 0.000003575 β 1.651428195 Hartree
93 RY(10)C4 342 0.000001207 β 2.277169105 Hartree
94 RY(1)C5 343 0.004475123 β 1.165171154 Hartree
95 RY(2)C5 344 0.002782417 β 0.762764097 Hartree
96 RY(3)C5 345 0.000639383 β 1.588904241 Hartree
97 RY(4)C5 346 0.000541616 β 1.382655603 Hartree
98 RY(5)C5 347 0.000452857 β 0.963894954 Hartree
99 RY(6)C5 348 0.000064361 β 3.070353632 Hartree
100 RY(7)C5 349 0.000038447 β 2.125247454 Hartree
101 RY(8)C5 350 0.000003093 β 2.825313894 Hartree
102 RY(9)C5 351 0.000000092 β 1.735795544 Hartree
103 RY(10)C5 352 0.000000135 β 2.372649444 Hartree
104 RY(1)C6 353 0.003634115 β 0.721923736 Hartree
105 RY(2)C6 354 0.002197051 β 0.842685517 Hartree
106 RY(3)C6 355 0.000790705 β 1.989249681 Hartree
107 RY(4)C6 356 0.000408934 β 0.744550890 Hartree
108 RY(5)C6 357 0.000180479 β 1.163623071 Hartree
109 RY(6)C6 358 0.000066770 β 2.264222709 Hartree
110 RY(7)C6 359 0.000024794 β 4.010906750 Hartree
111 RY(8)C6 360 0.000004022 β 1.708022798 Hartree
112 RY(9)C6 361 0.000002799 β 2.134811626 Hartree
113 RY(10)C6 362 0.000001582 β 2.467900604 Hartree
114 RY(1)C7 363 0.004148514 β 0.759641066 Hartree
115 RY(2)C7 364 0.002910145 β 0.667562362 Hartree
116 RY(3)C7 365 0.000680537 β 1.938013468 Hartree
117 RY(4)C7 366 0.000585523 β 0.733459548 Hartree
118 RY(5)C7 367 0.000241564 β 1.227102973 Hartree
119 RY(6)C7 368 0.000052320 β 2.424182801 Hartree
120 RY(7)C7 369 0.000016731 β 3.828165815 Hartree
121 RY(8)C7 370 0.000015599 β 1.803220037 Hartree
122 RY(9)C7 371 0.000009476 β 2.325851702 Hartree
123 RY(10)C7 372 0.000003645 β 2.495979887 Hartree
124 RY(1)H8 373 0.000918608 β 0.540867606 Hartree
125 RY(1)H9 374 0.000695910 β 0.558261160 Hartree
126 RY(1)H10 375 0.001232181 β 0.576469601 Hartree
127 RY(1)F11 376 0.000608200 β 2.450201570 Hartree
128 RY(2)F11 377 0.000252905 β 1.735319924 Hartree
129 RY(3)F11 378 0.000238546 β 1.750556530 Hartree
130 RY(4)F11 379 0.000069247 β 1.780595106 Hartree
131 RY(5)F11 380 0.000060182 β 1.971466785 Hartree
132 RY(6)F11 381 0.000032254 β 1.845173337 Hartree
133 RY(7)F11 382 0.000016177 β 2.952665609 Hartree
134 RY(8)F11 383 0.000014886 β 1.735877809 Hartree
135 RY(9)F11 384 0.000008316 β 2.891986399 Hartree
136 RY(10)F11 385 0.000002729 β 2.290919737 Hartree
137 RY(1)F12 386 0.000704466 β 2.389600464 Hartree
138 RY(2)F12 387 0.000284029 β 1.720629801 Hartree
139 RY(3)F12 388 0.000200206 β 1.892397974 Hartree
140 RY(4)F12 389 0.000098408 β 1.992337457 Hartree
141 RY(5)F12 390 0.000059185 β 1.733745251 Hartree
142 RY(6)F12 391 0.000032561 β 2.252737488 Hartree
143 RY(7)F12 392 0.000013341 β 2.066148605 Hartree
144 RY(8)F12 393 0.000008805 β 1.854355649 Hartree
145 RY(9)F12 394 0.000004714 β 2.294805517 Hartree
146 RY(10)F12 395 0.000001864 β 2.897864883 Hartree
147 RY(1)F13 396 0.000704466 β 2.389600464 Hartree
148 RY(2)F13 397 0.000284029 β 1.720629801 Hartree
149 RY(3)F13 398 0.000200206 β 1.892397974 Hartree
150 RY(4)F13 399 0.000098408 β 1.992337457 Hartree
151 RY(5)F13 400 0.000059185 β 1.733745251 Hartree
152 RY(6)F13 401 0.000032561 β 2.252737488 Hartree
153 RY(7)F13 402 0.000013341 β 2.066148606 Hartree
154 RY(8)F13 403 0.000008805 β 1.854355649 Hartree
155 RY(9)F13 404 0.000004714 β 2.294805517 Hartree
156 RY(10)F13 405 0.000001864 β 2.897864881 Hartree

Quote

THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13