WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₇H₆Br(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-2841.7721158 Hartree
Dipole Moment	4.0806 Debye
Server	batch (347148)
CPU time	42.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.8027644	0.16020297615
b	0.6509425	0.02171310460
c	0.5732474	0.01912147503

Partial Charges

Atom	Symbol	Charge
1	C	-0.149075
2	C	0.173460
3	C	-0.127830
4	C	-0.117096
5	C	-0.077197
6	C	-0.116666
7	C	-0.120301
8	H	0.215714
9	H	0.216102
10	H	0.224208
11	H	0.216555
12	H	0.212688
13	Br	0.183671
14	H	0.265767

Molecular Orbitals

Display Range		- / 147
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-483.12357 Hartree
2	-	2	-62.08537 Hartree
3	-	2	-56.60643 Hartree
4	-	2	-56.60300 Hartree
5	-	2	-56.60189 Hartree
6	-	2	-10.48558 Hartree
7	-	2	-10.41483 Hartree
8	-	2	-10.40583 Hartree
9	-	2	-10.40404 Hartree
10	-	2	-10.40074 Hartree
11	-	2	-10.38238 Hartree
12	-	2	-10.38173 Hartree
13	-	2	-8.79726 Hartree
14	-	2	-6.75094 Hartree
15	-	2	-6.74049 Hartree
16	-	2	-6.73619 Hartree
17	-	2	-2.86714 Hartree
18	-	2	-2.86469 Hartree
19	-	2	-2.86132 Hartree
20	-	2	-2.85295 Hartree
21	-	2	-2.85267 Hartree
22	-	2	-1.07130 Hartree
23	-	2	-1.02700 Hartree
24	-	2	-0.95812 Hartree
25	-	2	-0.94531 Hartree
26	-	2	-0.85964 Hartree
27	-	2	-0.80207 Hartree
28	-	2	-0.76936 Hartree
29	-	2	-0.70997 Hartree
30	-	2	-0.67385 Hartree
31	-	2	-0.65676 Hartree
32	-	2	-0.62024 Hartree
33	-	2	-0.61644 Hartree
34	-	2	-0.60118 Hartree
35	-	2	-0.58090 Hartree
36	-	2	-0.54911 Hartree
37	-	2	-0.53385 Hartree
38	-	2	-0.52545 Hartree
39	-	2	-0.47965 Hartree
40	-	2	-0.45877 Hartree
41	-	2	-0.44830 Hartree
42	-	0	-0.31618 Hartree
43	-	0	-0.18924 Hartree
44	-	0	-0.16999 Hartree
45	-	0	-0.16140 Hartree
46	-	0	-0.07330 Hartree
47	-	0	-0.05573 Hartree
48	-	0	-0.03093 Hartree
49	-	0	-0.01777 Hartree
50	-	0	-0.00624 Hartree
51	-	0	0.01704 Hartree
52	-	0	0.03052 Hartree
53	-	0	0.06250 Hartree
54	-	0	0.09896 Hartree
55	-	0	0.12094 Hartree
56	-	0	0.12617 Hartree
57	-	0	0.14139 Hartree
58	-	0	0.15139 Hartree
59	-	0	0.24286 Hartree
60	-	0	0.26861 Hartree
61	-	0	0.27729 Hartree
62	-	0	0.27921 Hartree
63	-	0	0.29037 Hartree
64	-	0	0.30379 Hartree
65	-	0	0.31855 Hartree
66	-	0	0.33985 Hartree
67	-	0	0.34714 Hartree
68	-	0	0.35121 Hartree
69	-	0	0.36602 Hartree
70	-	0	0.38568 Hartree
71	-	0	0.38875 Hartree
72	-	0	0.40865 Hartree
73	-	0	0.41753 Hartree
74	-	0	0.42538 Hartree
75	-	0	0.43176 Hartree
76	-	0	0.44002 Hartree
77	-	0	0.46494 Hartree
78	-	0	0.49720 Hartree
79	-	0	0.53776 Hartree
80	-	0	0.56835 Hartree
81	-	0	0.58292 Hartree
82	-	0	0.62164 Hartree
83	-	0	0.65141 Hartree
84	-	0	0.65994 Hartree
85	-	0	0.67179 Hartree
86	-	0	0.68778 Hartree
87	-	0	0.69741 Hartree
88	-	0	0.70545 Hartree
89	-	0	0.73752 Hartree
90	-	0	0.76609 Hartree
91	-	0	0.80144 Hartree
92	-	0	0.81166 Hartree
93	-	0	0.81907 Hartree
94	-	0	0.90819 Hartree
95	-	0	0.94416 Hartree
96	-	0	0.96705 Hartree
97	-	0	0.99305 Hartree
98	-	0	1.04952 Hartree
99	-	0	1.07462 Hartree
100	-	0	1.13393 Hartree
101	-	0	1.21695 Hartree
102	-	0	1.23918 Hartree
103	-	0	1.24858 Hartree
104	-	0	1.26413 Hartree
105	-	0	1.27969 Hartree
106	-	0	1.29638 Hartree
107	-	0	1.30557 Hartree
108	-	0	1.39002 Hartree
109	-	0	1.52889 Hartree
110	-	0	1.56576 Hartree
111	-	0	1.58736 Hartree
112	-	0	1.66915 Hartree
113	-	0	1.69829 Hartree
114	-	0	1.72297 Hartree
115	-	0	1.74259 Hartree
116	-	0	1.76732 Hartree
117	-	0	1.77427 Hartree
118	-	0	1.84733 Hartree
119	-	0	1.86592 Hartree
120	-	0	1.95455 Hartree
121	-	0	1.96003 Hartree
122	-	0	1.98162 Hartree
123	-	0	2.01792 Hartree
124	-	0	2.08190 Hartree
125	-	0	2.08907 Hartree
126	-	0	2.11973 Hartree
127	-	0	2.17974 Hartree
128	-	0	2.21862 Hartree
129	-	0	2.38743 Hartree
130	-	0	2.40192 Hartree
131	-	0	2.43689 Hartree
132	-	0	2.51080 Hartree
133	-	0	2.54417 Hartree
134	-	0	2.54709 Hartree
135	-	0	2.60457 Hartree
136	-	0	2.68611 Hartree
137	-	0	2.88145 Hartree
138	-	0	3.19353 Hartree
139	-	0	3.84590 Hartree
140	-	0	3.88818 Hartree
141	-	0	3.92507 Hartree
142	-	0	3.94035 Hartree
143	-	0	4.12582 Hartree
144	-	0	4.18358 Hartree
145	-	0	4.48977 Hartree
146	-	0	8.40239 Hartree
147	-	0	72.75419 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.10949
2	C	-0.16340
3	C	-0.09291
4	C	-0.23780
5	C	-0.06829
6	C	-0.22890
7	C	-0.10657
8	H	0.27234
9	H	0.28195
10	H	0.27741
11	H	0.28284
12	H	0.26923
13	Br	0.33692
14	H	0.28667

Natural Atomic Orbitals

Display Range		- / 147
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998879175	-10.363846612 Hartree
2	C1 Val(2S)	1.089246119	-0.519522246 Hartree
3	C1 Ryd(3S)	0.000834671	0.813600009 Hartree
4	C1 Ryd(4S)	0.000040502	3.808992238 Hartree
5	C1 Val(2p)	1.207145017	-0.304103435 Hartree
6	C1 Ryd(3p)	0.005764342	0.514035756 Hartree
7	C1 Val(2p)	1.010647645	-0.383428565 Hartree
8	C1 Ryd(3p)	0.005411086	0.620092964 Hartree
9	C1 Val(2p)	0.785073864	-0.363428316 Hartree
10	C1 Ryd(3p)	0.001267467	0.381401539 Hartree
11	C1 Ryd(3d)	0.001216710	2.027296766 Hartree
12	C1 Ryd(3d)	0.000426444	1.563950071 Hartree
13	C1 Ryd(3d)	0.001224474	1.559318593 Hartree
14	C1 Ryd(3d)	0.001544329	1.988465979 Hartree
15	C1 Ryd(3d)	0.000770720	1.882549569 Hartree
16	C2 Cor(1S)	1.998928219	-10.262038490 Hartree
17	C2 Val(2S)	0.898811756	-0.362346530 Hartree
18	C2 Ryd(3S)	0.001008739	0.766621500 Hartree
19	C2 Ryd(4S)	0.000089934	4.016087521 Hartree
20	C2 Val(2p)	1.115841830	-0.281153734 Hartree
21	C2 Ryd(3p)	0.004597992	0.919195166 Hartree
22	C2 Val(2p)	1.102135199	-0.275491795 Hartree
23	C2 Ryd(3p)	0.006608413	0.878351076 Hartree
24	C2 Val(2p)	1.032042433	-0.312803004 Hartree
25	C2 Ryd(3p)	0.000521645	0.490888253 Hartree
26	C2 Ryd(3d)	0.000788300	2.266498191 Hartree
27	C2 Ryd(3d)	0.000521461	1.710640061 Hartree
28	C2 Ryd(3d)	0.000491150	1.693660168 Hartree
29	C2 Ryd(3d)	0.000651606	2.279122005 Hartree
30	C2 Ryd(3d)	0.000360237	2.115046213 Hartree
31	C3 Cor(1S)	1.999065355	-10.259276833 Hartree
32	C3 Val(2S)	0.975249935	-0.376002948 Hartree
33	C3 Ryd(3S)	0.000611971	0.996979282 Hartree
34	C3 Ryd(4S)	0.000040285	3.854543324 Hartree
35	C3 Val(2p)	1.208504500	-0.256485297 Hartree
36	C3 Ryd(3p)	0.005414107	0.915019513 Hartree
37	C3 Val(2p)	1.035688167	-0.227401746 Hartree
38	C3 Ryd(3p)	0.003948096	0.579604832 Hartree
39	C3 Val(2p)	0.861033594	-0.298767833 Hartree
40	C3 Ryd(3p)	0.000422456	0.434902032 Hartree
41	C3 Ryd(3d)	0.000693859	2.219859825 Hartree
42	C3 Ryd(3d)	0.000440486	1.614150070 Hartree
43	C3 Ryd(3d)	0.000462375	1.717481526 Hartree
44	C3 Ryd(3d)	0.000894663	2.165546524 Hartree
45	C3 Ryd(3d)	0.000439896	2.098630881 Hartree
46	C4 Cor(1S)	1.999099258	-10.236348834 Hartree
47	C4 Val(2S)	0.979107558	-0.365931200 Hartree
48	C4 Ryd(3S)	0.000725096	1.035281100 Hartree
49	C4 Ryd(4S)	0.000027104	3.802624830 Hartree
50	C4 Val(2p)	1.057341720	-0.224494724 Hartree
51	C4 Ryd(3p)	0.004972037	0.536634439 Hartree
52	C4 Val(2p)	1.222175738	-0.244174083 Hartree
53	C4 Ryd(3p)	0.005816357	0.932249413 Hartree
54	C4 Val(2p)	0.965441051	-0.287068094 Hartree
55	C4 Ryd(3p)	0.000364833	0.446471548 Hartree
56	C4 Ryd(3d)	0.000715430	2.209413569 Hartree
57	C4 Ryd(3d)	0.000291627	1.749016838 Hartree
58	C4 Ryd(3d)	0.000510386	1.617325571 Hartree
59	C4 Ryd(3d)	0.000789950	2.183820888 Hartree
60	C4 Ryd(3d)	0.000424892	2.100675267 Hartree
61	C5 Cor(1S)	1.999143646	-10.260693866 Hartree
62	C5 Val(2S)	0.997165206	-0.385945568 Hartree
63	C5 Ryd(3S)	0.000497659	1.023277769 Hartree
64	C5 Ryd(4S)	0.000031794	3.812076267 Hartree
65	C5 Val(2p)	1.143683093	-0.235518460 Hartree
66	C5 Ryd(3p)	0.004928533	0.763647545 Hartree
67	C5 Val(2p)	1.120547617	-0.232062883 Hartree
68	C5 Ryd(3p)	0.004707278	0.710744256 Hartree
69	C5 Val(2p)	0.794349169	-0.289808888 Hartree
70	C5 Ryd(3p)	0.000183885	0.443731067 Hartree
71	C5 Ryd(3d)	0.000956680	2.173601526 Hartree
72	C5 Ryd(3d)	0.000478712	1.653378913 Hartree
73	C5 Ryd(3d)	0.000481569	1.670834870 Hartree
74	C5 Ryd(3d)	0.000696031	2.177898363 Hartree
75	C5 Ryd(3d)	0.000441615	2.063823013 Hartree
76	C6 Cor(1S)	1.999108874	-10.237423190 Hartree
77	C6 Val(2S)	0.980129989	-0.366380277 Hartree
78	C6 Ryd(3S)	0.000719572	1.037637935 Hartree
79	C6 Ryd(4S)	0.000029609	3.800619861 Hartree
80	C6 Val(2p)	1.212340986	-0.242035455 Hartree
81	C6 Ryd(3p)	0.005798979	0.905929957 Hartree
82	C6 Val(2p)	1.065977302	-0.224955742 Hartree
83	C6 Ryd(3p)	0.004944976	0.565854774 Hartree
84	C6 Val(2p)	0.956763780	-0.286772845 Hartree
85	C6 Ryd(3p)	0.000319449	0.446979649 Hartree
86	C6 Ryd(3d)	0.000730774	2.203329513 Hartree
87	C6 Ryd(3d)	0.000512555	1.627063499 Hartree
88	C6 Ryd(3d)	0.000309912	1.738484380 Hartree
89	C6 Ryd(3d)	0.000785360	2.189791900 Hartree
90	C6 Ryd(3d)	0.000426503	2.095171089 Hartree
91	C7 Cor(1S)	1.999064347	-10.252982252 Hartree
92	C7 Val(2S)	0.972632340	-0.369842032 Hartree
93	C7 Ryd(3S)	0.000616625	1.014227329 Hartree
94	C7 Ryd(4S)	0.000042107	3.843444947 Hartree
95	C7 Val(2p)	1.035306385	-0.222425784 Hartree
96	C7 Ryd(3p)	0.004303869	0.550737972 Hartree
97	C7 Val(2p)	1.218360582	-0.254357133 Hartree
98	C7 Ryd(3p)	0.005191534	0.940739915 Hartree
99	C7 Val(2p)	0.867728682	-0.294890605 Hartree
100	C7 Ryd(3p)	0.000473983	0.440496898 Hartree
101	C7 Ryd(3d)	0.000641039	2.225921943 Hartree
102	C7 Ryd(3d)	0.000436306	1.733488855 Hartree
103	C7 Ryd(3d)	0.000428593	1.610181572 Hartree
104	C7 Ryd(3d)	0.000913662	2.174906852 Hartree
105	C7 Ryd(3d)	0.000433356	2.112229659 Hartree
106	H8 Val(1S)	0.726283841	-0.071184869 Hartree
107	H8 Ryd(2S)	0.001373350	0.418168673 Hartree
108	H9 Val(1S)	0.717415861	-0.047159658 Hartree
109	H9 Ryd(2S)	0.000636180	0.407926214 Hartree
110	H10 Val(1S)	0.721940883	-0.055074144 Hartree
111	H10 Ryd(2S)	0.000647667	0.405528321 Hartree
112	H11 Val(1S)	0.716520786	-0.047299747 Hartree
113	H11 Ryd(2S)	0.000637323	0.407384716 Hartree
114	H12 Val(1S)	0.729858817	-0.075234124 Hartree
115	H12 Ryd(2S)	0.000911912	0.403957815 Hartree
116	Br13 Cor(1S)	2.000000000	-476.937474468 Hartree
117	Br13 Cor(2S)	1.999966368	-66.621088399 Hartree
118	Br13 Cor(3S)	1.999744262	-10.062539064 Hartree
119	Br13 Val(4S)	1.854613217	-1.217731785 Hartree
120	Br13 Ryd(5S)	0.004425394	0.265668391 Hartree
121	Br13 Ryd(6S)	0.000027290	1.356504885 Hartree
122	Br13 Ryd(8S)	0.000000931	52.373158281 Hartree
123	Br13 Ryd(7S)	0.000000260	28.640382679 Hartree
124	Br13 Cor(2p)	1.999995203	-56.562873895 Hartree
125	Br13 Cor(3p)	1.999984599	-6.768756800 Hartree
126	Br13 Val(4p)	1.963425471	-0.483394696 Hartree
127	Br13 Ryd(5p)	0.001817892	0.382958360 Hartree
128	Br13 Cor(2p)	1.999975012	-56.566606084 Hartree
129	Br13 Cor(3p)	1.999821087	-6.779526658 Hartree
130	Br13 Val(4p)	1.103400516	-0.428287435 Hartree
131	Br13 Ryd(5p)	0.004478389	0.317652106 Hartree
132	Br13 Cor(2p)	1.999998366	-56.564058198 Hartree
133	Br13 Cor(3p)	1.999937319	-6.773050824 Hartree
134	Br13 Val(4p)	1.722223013	-0.480565331 Hartree
135	Br13 Ryd(5p)	0.000904969	0.343253471 Hartree
136	Br13 Cor(3d)	1.999944739	-2.861139114 Hartree
137	Br13 Ryd(4d)	0.001305318	0.612822276 Hartree
138	Br13 Cor(3d)	1.999997985	-2.852948673 Hartree
139	Br13 Ryd(4d)	0.000041683	0.282394289 Hartree
140	Br13 Cor(3d)	1.999911083	-2.864525098 Hartree
141	Br13 Ryd(4d)	0.003983244	0.387702688 Hartree
142	Br13 Cor(3d)	1.999744536	-2.861013647 Hartree
143	Br13 Ryd(4d)	0.002637498	0.761545247 Hartree
144	Br13 Cor(3d)	1.999910413	-2.857909892 Hartree
145	Br13 Ryd(4d)	0.000862233	0.493910551 Hartree
146	H14 Val(1S)	0.711624570	-0.091186054 Hartree
147	H14 Ryd(2S)	0.001701744	0.393684268 Hartree

Natural Hybrid Orbitals

Display Range		- / 147
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(41.33%)p1.42(58.62%)d0.00(0.05%)	0.985256128	-0.289939552 Hartree
2	BD(1)C2(C1) 2s(33.48%)p1.99(66.48%)d0.00(0.04%)	1.030827798	-0.314001639 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.785079100	-0.360927767 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.032089176	-0.312043135 Hartree
5	BD(1)C1(Br13) 1s(25.50%)p2.92(74.38%)d0.00(0.12%)	1.032220975	-0.503519062 Hartree
6	BD(1)Br13(C1) 13s(14.04%)p6.10(85.62%)d0.02(0.33%)	0.974790286	-0.466038006 Hartree
7	BD(1)C1(H14) 1s(33.13%)p2.02(66.81%)d0.00(0.06%)	1.293097581	-0.396766999 Hartree
8	BD(1)H14(C1) 14s(100.00%)	0.711600807	-0.087901738 Hartree
9	BD(1)C2(C3) 2s(32.76%)p2.05(67.20%)d0.00(0.04%)	1.040127927	-0.297536640 Hartree
10	BD(1)C3(C2) 3s(32.87%)p2.04(67.09%)d0.00(0.05%)	0.953484683	-0.253052106 Hartree
11	BD(1)C2(C7) 2s(33.71%)p1.97(66.26%)d0.00(0.03%)	1.047376044	-0.301094203 Hartree
12	BD(1)C7(C2) 7s(32.61%)p2.07(67.34%)d0.00(0.05%)	0.955122881	-0.246030535 Hartree
13	BD(1)C3(C4) 3s(36.26%)p1.76(63.70%)d0.00(0.04%)	1.007052924	-0.248139996 Hartree
14	BD(1)C4(C3) 4s(34.78%)p1.87(65.18%)d0.00(0.04%)	0.987788373	-0.236855652 Hartree
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.861294526	-0.297695968 Hartree
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.965990887	-0.286914086 Hartree
17	BD(1)C3(H12) 3s(30.81%)p2.24(69.14%)d0.00(0.05%)	1.262727132	-0.342521601 Hartree
18	BD(1)H12(C3) 12s(100.00%)	0.729855858	-0.074161400 Hartree
19	BD(1)C4(C5) 4s(33.88%)p1.95(66.08%)d0.00(0.04%)	1.000768001	-0.251043378 Hartree
20	BD(1)C5(C4) 5s(34.96%)p1.86(64.99%)d0.00(0.04%)	0.997059953	-0.251088914 Hartree
21	BD(1)C4(H11) 4s(31.32%)p2.19(68.64%)d0.00(0.05%)	1.274999061	-0.327543091 Hartree
22	BD(1)H11(C4) 11s(100.00%)	0.716518598	-0.046358587 Hartree
23	BD(1)C5(C6) 5s(34.76%)p1.88(65.20%)d0.00(0.04%)	0.998058711	-0.253419578 Hartree
24	BD(1)C6(C5) 6s(33.72%)p1.96(66.24%)d0.00(0.04%)	1.000060072	-0.252750116 Hartree
25	BD(1)C5(H10) 5s(30.24%)p2.31(69.71%)d0.00(0.05%)	1.270730422	-0.331470423 Hartree
26	BD(1)H10(C5) 10s(100.00%)	0.721938723	-0.054138890 Hartree
27	BD(1)C6(C7) 6s(35.04%)p1.85(64.92%)d0.00(0.04%)	0.988687676	-0.234902451 Hartree
28	BD(1)C7(C6) 7s(36.34%)p1.75(63.62%)d0.00(0.04%)	1.007141680	-0.244282378 Hartree
29	BD(2)C6(C7) 6s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.957307909	-0.286640891 Hartree
30	BD(2)C7(C6) 7s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.868044627	-0.293907497 Hartree
31	BD(1)C6(H9) 6s(31.22%)p2.20(68.73%)d0.00(0.05%)	1.274569593	-0.326710107 Hartree
32	BD(1)H9(C6) 9s(100.00%)	0.717413661	-0.046215321 Hartree
33	BD(1)C7(H8) 7s(30.99%)p2.23(68.96%)d0.00(0.05%)	1.267827475	-0.339960163 Hartree
34	BD(1)H8(C7) 8s(100.00%)	0.726277759	-0.069622673 Hartree
35	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998883798	-10.363996202 Hartree
36	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998928390	-10.262579701 Hartree
37	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999068487	-10.259547631 Hartree
38	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999102608	-10.236732847 Hartree
39	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999145884	-10.261044408 Hartree
40	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999111893	-10.237801718 Hartree
41	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999067638	-10.253352752 Hartree
42	CR(1)Br13 s(100.00%)	2.000000000	-476.937474601 Hartree
43	CR(2)Br13 s(100.00%)	1.999966286	-66.621285113 Hartree
44	CR(3)Br13 s(100.00%)p0.00(0.00%)	1.999743494	-10.063103674 Hartree
45	CR(4)Br13 s(0.00%)p1.00(100.00%)	1.999995202	-56.562871340 Hartree
46	CR(5)Br13 s(0.00%)p1.00(100.00%)	1.999984522	-6.768792753 Hartree
47	CR(6)Br13 s(0.00%)p1.00(100.00%)	1.999974963	-56.566609844 Hartree
48	CR(7)Br13 s(0.00%)p1.00(100.00%)	1.999821741	-6.779455762 Hartree
49	CR(8)Br13 s(0.00%)p1.00(100.00%)	1.999998261	-56.564026757 Hartree
50	CR(9)Br13 s(0.00%)p1.00(100.00%)	1.999929990	-6.772660890 Hartree
51	CR(10)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999943988	-2.861139640 Hartree
52	CR(11)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997940	-2.852948629 Hartree
53	CR(12)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999897394	-2.864523182 Hartree
54	CR(13)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999744851	-2.861013790 Hartree
55	CR(14)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999910232	-2.857909758 Hartree
56	LP*(1)C5 s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.794764103	-0.289473413 Hartree
57	LP(1)Br13 s(86.23%)p0.16(13.77%)d0.00(0.00%)	1.994526255	-1.159476996 Hartree
58	LP(2)Br13 s(0.09%)p99.99(99.88%)d0.31(0.03%)	1.965325986	-0.484279277 Hartree
59	LP(3)Br13 s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.725371982	-0.481027363 Hartree
60	RY*(1)C1 s(3.52%)p25.15(88.55%)d2.25(7.93%)	0.005709222	0.650052204 Hartree
61	RY*(2)C1 s(1.22%)p75.00(91.18%)d6.25(7.60%)	0.005436003	0.730203411 Hartree
62	RY*(3)C1 s(0.00%)p1.00(48.62%)d1.06(51.38%)	0.002814426	1.006718402 Hartree
63	RY*(4)C1 s(44.53%)p0.25(11.16%)d1.00(44.31%)	0.000665583	1.274795984 Hartree
64	RY*(5)C1 s(38.18%)p0.04(1.57%)d1.58(60.26%)	0.000154008	1.477392415 Hartree
65	RY*(6)C1 s(0.00%)p1.00(44.97%)d1.22(55.03%)	0.000086976	0.996159265 Hartree
66	RY*(7)C1 s(22.32%)p0.26(5.82%)d3.22(71.86%)	0.000048244	1.963793842 Hartree
67	RY*(8)C1 s(89.48%)p0.01(0.55%)d0.11(9.97%)	0.000013273	3.563560230 Hartree
68	RY*(9)C1 s(0.00%)p1.00(6.48%)d14.44(93.52%)	0.000011748	1.499291987 Hartree
69	RY*(10)C1 s(0.80%)p1.71(1.36%)d99.99(97.84%)	0.000015500	1.978556152 Hartree
70	RY*(1)C2 s(0.35%)p99.99(95.84%)d10.79(3.81%)	0.006690541	0.963321878 Hartree
71	RY*(2)C2 s(3.46%)p26.28(91.05%)d1.58(5.48%)	0.004872645	1.042682772 Hartree
72	RY*(3)C2 s(0.00%)p1.00(0.49%)d99.99(99.51%)	0.000664052	1.690182318 Hartree
73	RY*(4)C2 s(93.69%)p0.04(3.95%)d0.03(2.35%)	0.000639155	0.784534632 Hartree
74	RY*(5)C2 s(0.00%)p1.00(97.99%)d0.02(2.01%)	0.000550574	0.513991339 Hartree
75	RY*(6)C2 s(0.00%)p1.00(1.54%)d64.08(98.46%)	0.000272887	1.690254956 Hartree
76	RY*(7)C2 s(34.28%)p0.09(3.24%)d1.82(62.48%)	0.000178905	2.789663670 Hartree
77	RY*(8)C2 s(2.65%)p1.39(3.68%)d35.37(93.67%)	0.000114398	2.160681660 Hartree
78	RY*(9)C2 s(48.72%)p0.04(2.14%)d1.01(49.14%)	0.000049677	3.132593870 Hartree
79	RY*(10)C2 s(16.88%)p0.01(0.15%)d4.91(82.96%)	0.000016742	2.361624826 Hartree
80	RY*(1)C3 s(0.28%)p99.99(92.76%)d24.66(6.96%)	0.005077438	1.036983745 Hartree
81	RY*(2)C3 s(0.75%)p99.99(95.71%)d4.69(3.54%)	0.002715884	0.641118753 Hartree
82	RY*(3)C3 s(0.00%)p1.00(31.98%)d2.13(68.02%)	0.000759493	1.318095459 Hartree
83	RY*(4)C3 s(0.00%)p1.00(57.95%)d0.73(42.05%)	0.000301089	0.935306285 Hartree
84	RY*(5)C3 s(94.43%)p0.02(1.69%)d0.04(3.88%)	0.000272487	0.922693775 Hartree
85	RY*(6)C3 s(7.61%)p0.37(2.80%)d11.77(89.59%)	0.000082205	2.185116706 Hartree
86	RY*(7)C3 s(44.27%)p0.05(2.37%)d1.21(53.35%)	0.000039870	2.865905996 Hartree
87	RY*(8)C3 s(10.40%)p0.46(4.73%)d8.16(84.87%)	0.000020583	2.331994796 Hartree
88	RY*(9)C3 s(0.00%)p1.00(10.14%)d8.87(89.86%)	0.000003802	1.512060020 Hartree
89	RY*(10)C3 s(42.31%)p0.00(0.02%)d1.36(57.67%)	0.000009138	2.830464920 Hartree
90	RY*(1)C4 s(0.12%)p99.99(92.74%)d60.07(7.14%)	0.005054779	1.085786590 Hartree
91	RY*(2)C4 s(0.18%)p99.99(98.60%)d7.00(1.23%)	0.003071219	0.533958376 Hartree
92	RY*(3)C4 s(0.00%)p1.00(22.85%)d3.38(77.15%)	0.000322572	1.453911907 Hartree
93	RY*(4)C4 s(0.00%)p1.00(66.90%)d0.49(33.10%)	0.000294436	0.837039491 Hartree
94	RY*(5)C4 s(94.57%)p0.00(0.11%)d0.06(5.32%)	0.000254450	1.032895729 Hartree
95	RY*(6)C4 s(3.09%)p0.45(1.40%)d30.95(95.51%)	0.000093499	2.154656437 Hartree
96	RY*(7)C4 s(49.67%)p0.02(0.97%)d0.99(49.36%)	0.000045357	3.146375595 Hartree
97	RY*(8)C4 s(12.89%)p0.49(6.29%)d6.27(80.82%)	0.000010481	2.064656672 Hartree
98	RY*(9)C4 s(0.00%)p1.00(10.31%)d8.70(89.69%)	0.000000003	1.521708551 Hartree
99	RY*(10)C4 s(39.51%)p0.00(0.01%)d1.53(60.49%)	0.000007313	2.763596233 Hartree
100	RY*(1)C5 s(0.68%)p99.99(91.30%)d11.86(8.02%)	0.004906703	1.102789697 Hartree
101	RY*(2)C5 s(0.00%)p1.00(98.40%)d0.02(1.60%)	0.002532652	0.552413246 Hartree
102	RY*(3)C5 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000551979	1.738033185 Hartree
103	RY*(4)C5 s(0.00%)p1.00(84.22%)d0.19(15.78%)	0.000176948	0.589895169 Hartree
104	RY*(5)C5 s(90.63%)p0.00(0.07%)d0.10(9.30%)	0.000179191	0.915310776 Hartree
105	RY*(6)C5 s(0.25%)p6.45(1.64%)d99.99(98.10%)	0.000121971	2.139443333 Hartree
106	RY*(7)C5 s(54.73%)p0.01(0.75%)d0.81(44.51%)	0.000046667	3.226443449 Hartree
107	RY*(8)C5 s(28.86%)p0.23(6.50%)d2.24(64.64%)	0.000010034	2.330194678 Hartree
108	RY*(9)C5 s(0.00%)p1.00(15.80%)d5.33(84.20%)	0.000000304	1.439681021 Hartree
109	RY*(10)C5 s(24.89%)p0.06(1.43%)d2.96(73.68%)	0.000006963	2.441276103 Hartree
110	RY*(1)C6 s(0.20%)p99.99(92.73%)d35.83(7.07%)	0.005096984	1.086945545 Hartree
111	RY*(2)C6 s(0.17%)p99.99(98.63%)d7.13(1.20%)	0.003029943	0.536719904 Hartree
112	RY*(3)C6 s(0.00%)p1.00(7.95%)d11.58(92.05%)	0.000345048	1.643254697 Hartree
113	RY*(4)C6 s(94.39%)p0.00(0.10%)d0.06(5.51%)	0.000275331	1.009929659 Hartree
114	RY*(5)C6 s(0.00%)p1.00(80.32%)d0.25(19.68%)	0.000251184	0.665816568 Hartree
115	RY*(6)C6 s(2.52%)p0.54(1.37%)d38.09(96.11%)	0.000096357	2.141587442 Hartree
116	RY*(7)C6 s(51.85%)p0.02(0.96%)d0.91(47.19%)	0.000047082	3.211694174 Hartree
117	RY*(8)C6 s(0.00%)p1.00(11.79%)d7.48(88.21%)	0.000001555	1.503324310 Hartree
118	RY*(9)C6 s(30.07%)p0.18(5.41%)d2.15(64.52%)	0.000009651	2.392824041 Hartree
119	RY*(10)C6 s(20.83%)p0.04(0.91%)d3.76(78.26%)	0.000008343	2.400003990 Hartree
120	RY*(1)C7 s(0.17%)p99.99(93.31%)d38.77(6.52%)	0.004841579	1.014912565 Hartree
121	RY*(2)C7 s(0.41%)p99.99(96.62%)d7.23(2.97%)	0.003066581	0.638216000 Hartree
122	RY*(3)C7 s(0.00%)p1.00(48.15%)d1.08(51.85%)	0.000789530	1.107708002 Hartree
123	RY*(4)C7 s(92.50%)p0.01(1.11%)d0.07(6.39%)	0.000278977	0.982343928 Hartree
124	RY*(5)C7 s(0.00%)p1.00(41.27%)d1.42(58.73%)	0.000232611	1.157815023 Hartree
125	RY*(6)C7 s(6.14%)p0.25(1.54%)d15.05(92.32%)	0.000080060	2.163883842 Hartree
126	RY*(7)C7 s(68.98%)p0.01(0.44%)d0.44(30.59%)	0.000039656	3.459440073 Hartree
127	RY*(8)C7 s(4.46%)p1.57(7.02%)d19.86(88.53%)	0.000030365	2.006321964 Hartree
128	RY*(9)C7 s(0.00%)p1.00(10.64%)d8.40(89.36%)	0.000000796	1.517661193 Hartree
129	RY*(10)C7 s(27.40%)p0.00(0.05%)d2.65(72.54%)	0.000008958	2.581108873 Hartree
130	RY*(1)H8 s(100.00%)	0.001379432	0.416606477 Hartree
131	RY*(1)H9 s(100.00%)	0.000638381	0.406981877 Hartree
132	RY*(1)H10 s(100.00%)	0.000649826	0.404593068 Hartree
133	RY*(1)H11 s(100.00%)	0.000639511	0.406443556 Hartree
134	RY*(1)H12 s(100.00%)	0.000914871	0.402885091 Hartree
135	RY*(1)Br13 s(0.23%)p99.99(56.00%)d99.99(43.77%)	0.001748822	0.395678460 Hartree
136	RY*(2)Br13 s(0.00%)p1.00(31.00%)d2.23(69.00%)	0.001752241	0.321710276 Hartree
137	RY*(3)Br13 s(28.98%)p1.95(56.55%)d0.50(14.47%)	0.000399705	0.320672334 Hartree
138	RY*(4)Br13 s(16.20%)p0.38(6.17%)d4.79(77.62%)	0.000107356	0.759926810 Hartree
139	RY*(5)Br13 s(0.00%)p1.00(47.61%)d1.10(52.39%)	0.000047030	0.348208833 Hartree
140	RY*(6)Br13 s(5.11%)p0.59(3.04%)d17.97(91.85%)	0.000056631	0.752250768 Hartree
141	RY*(7)Br13 s(64.00%)p0.56(35.81%)d0.00(0.20%)	0.000019258	0.418466274 Hartree
142	RY*(8)Br13 s(0.30%)p99.99(42.67%)d99.99(57.03%)	0.000014601	0.689449477 Hartree
143	RY*(9)Br13 s(0.00%)p1.00(21.55%)d3.64(78.45%)	0.000002822	0.343470037 Hartree
144	RY*(10)Br13 s(85.65%)p0.01(0.44%)d0.16(13.92%)	0.000005893	1.127290962 Hartree
145	RY*(11)Br13 s(99.96%)p0.00(0.00%)d0.00(0.03%)	0.000000192	28.536525657 Hartree
146	RY*(12)Br13 s(99.21%)p0.00(0.05%)d0.01(0.75%)	0.000000366	52.185450650 Hartree
147	RY*(1)H14 s(100.00%)	0.001725507	0.390399952 Hartree

Natural Bond Orbitals

Display Range		- / 147
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.987276210	-0.952115069 Hartree
2	BD(2)C1-C2	3, 4	1.590448258	-0.471759733 Hartree
3	BD(1)C1-Br13	5, 6	1.991160008	-0.896813826 Hartree
4	BD(1)C1-H14	7, 8	1.987207995	-0.764379321 Hartree
5	BD(1)C2-C3	9, 10	1.968798676	-0.870916039 Hartree
6	BD(1)C2-C7	11, 12	1.975862684	-0.874814437 Hartree
7	BD(1)C3-C4	13, 14	1.982036760	-0.895547946 Hartree
8	BD(2)C3-C4	15, 16	1.638127721	-0.437560127 Hartree
9	BD(1)C3-H12	17, 18	1.981813029	-0.714336667 Hartree
10	BD(1)C4-C5	19, 20	1.983265705	-0.878097469 Hartree
11	BD(1)C4-H11	21, 22	1.980164161	-0.695169503 Hartree
12	BD(1)C5-C6	23, 24	1.983300081	-0.874942380 Hartree
13	BD(1)C5-H10	25, 26	1.982819012	-0.702322752 Hartree
14	BD(1)C6-C7	27, 28	1.982809231	-0.895813160 Hartree
15	BD(2)C6-C7	29, 30	1.654342961	-0.437214793 Hartree
16	BD(1)C6-H9	31, 32	1.980726818	-0.694708389 Hartree
17	BD(1)C7-H8	33, 34	1.980836116	-0.710720906 Hartree
18	CR(1)C1	35	1.998883798	-10.363996202 Hartree
19	CR(1)C2	36	1.998928390	-10.262579701 Hartree
20	CR(1)C3	37	1.999068487	-10.259547631 Hartree
21	CR(1)C4	38	1.999102608	-10.236732847 Hartree
22	CR(1)C5	39	1.999145884	-10.261044408 Hartree
23	CR(1)C6	40	1.999111893	-10.237801718 Hartree
24	CR(1)C7	41	1.999067638	-10.253352752 Hartree
25	CR(1)Br13	42	2.000000000	-476.937474601 Hartree
26	CR(2)Br13	43	1.999966286	-66.621285113 Hartree
27	CR(3)Br13	44	1.999743493	-10.063103668 Hartree
28	CR(4)Br13	45	1.999995202	-56.562871340 Hartree
29	CR(5)Br13	46	1.999984522	-6.768792753 Hartree
30	CR(6)Br13	47	1.999974963	-56.566609844 Hartree
31	CR(7)Br13	48	1.999821741	-6.779455762 Hartree
32	CR(8)Br13	49	1.999998261	-56.564026757 Hartree
33	CR(9)Br13	50	1.999929989	-6.772660886 Hartree
34	CR(10)Br13	51	1.999943988	-2.861139640 Hartree
35	CR(11)Br13	52	1.999997940	-2.852948629 Hartree
36	CR(12)Br13	53	1.999897394	-2.864523182 Hartree
37	CR(13)Br13	54	1.999744851	-2.861013790 Hartree
38	CR(14)Br13	55	1.999910232	-2.857909758 Hartree
39	LP*(1)C5	56	0.794764103	-0.289473413 Hartree
40	LP(1)Br13	57	1.994526254	-1.159476995 Hartree
41	LP(2)Br13	58	1.965325986	-0.484279277 Hartree
42	LP(3)Br13	59	1.725371981	-0.481027363 Hartree
43	RY*(1)C1	60	0.005709222	0.650052204 Hartree
44	RY*(2)C1	61	0.005436003	0.730203411 Hartree
45	RY*(3)C1	62	0.002814426	1.006718402 Hartree
46	RY*(4)C1	63	0.000665583	1.274795984 Hartree
47	RY*(5)C1	64	0.000154008	1.477392415 Hartree
48	RY*(6)C1	65	0.000086976	0.996159265 Hartree
49	RY*(7)C1	66	0.000048244	1.963793842 Hartree
50	RY*(8)C1	67	0.000013273	3.563560230 Hartree
51	RY*(9)C1	68	0.000011748	1.499291987 Hartree
52	RY*(10)C1	69	0.000015500	1.978556152 Hartree
53	RY*(1)C2	70	0.006690541	0.963321878 Hartree
54	RY*(2)C2	71	0.004872645	1.042682772 Hartree
55	RY*(3)C2	72	0.000664052	1.690182318 Hartree
56	RY*(4)C2	73	0.000639155	0.784534632 Hartree
57	RY*(5)C2	74	0.000550574	0.513991339 Hartree
58	RY*(6)C2	75	0.000272887	1.690254956 Hartree
59	RY*(7)C2	76	0.000178905	2.789663670 Hartree
60	RY*(8)C2	77	0.000114398	2.160681660 Hartree
61	RY*(9)C2	78	0.000049677	3.132593870 Hartree
62	RY*(10)C2	79	0.000016742	2.361624826 Hartree
63	RY*(1)C3	80	0.005077438	1.036983745 Hartree
64	RY*(2)C3	81	0.002715884	0.641118753 Hartree
65	RY*(3)C3	82	0.000759493	1.318095459 Hartree
66	RY*(4)C3	83	0.000301089	0.935306285 Hartree
67	RY*(5)C3	84	0.000272487	0.922693775 Hartree
68	RY*(6)C3	85	0.000082205	2.185116706 Hartree
69	RY*(7)C3	86	0.000039870	2.865905996 Hartree
70	RY*(8)C3	87	0.000020583	2.331994796 Hartree
71	RY*(9)C3	88	0.000003802	1.512060020 Hartree
72	RY*(10)C3	89	0.000009138	2.830464920 Hartree
73	RY*(1)C4	90	0.005054779	1.085786590 Hartree
74	RY*(2)C4	91	0.003071219	0.533958376 Hartree
75	RY*(3)C4	92	0.000322572	1.453911907 Hartree
76	RY*(4)C4	93	0.000294436	0.837039491 Hartree
77	RY*(5)C4	94	0.000254450	1.032895729 Hartree
78	RY*(6)C4	95	0.000093499	2.154656437 Hartree
79	RY*(7)C4	96	0.000045357	3.146375595 Hartree
80	RY*(8)C4	97	0.000010481	2.064656672 Hartree
81	RY*(9)C4	98	0.000000003	1.521708551 Hartree
82	RY*(10)C4	99	0.000007313	2.763596233 Hartree
83	RY*(1)C5	100	0.004906703	1.102789697 Hartree
84	RY*(2)C5	101	0.002532652	0.552413246 Hartree
85	RY*(3)C5	102	0.000551979	1.738033185 Hartree
86	RY*(4)C5	103	0.000176948	0.589895169 Hartree
87	RY*(5)C5	104	0.000179191	0.915310776 Hartree
88	RY*(6)C5	105	0.000121971	2.139443333 Hartree
89	RY*(7)C5	106	0.000046667	3.226443449 Hartree
90	RY*(8)C5	107	0.000010034	2.330194678 Hartree
91	RY*(9)C5	108	0.000000304	1.439681021 Hartree
92	RY*(10)C5	109	0.000006963	2.441276103 Hartree
93	RY*(1)C6	110	0.005096984	1.086945545 Hartree
94	RY*(2)C6	111	0.003029943	0.536719904 Hartree
95	RY*(3)C6	112	0.000345048	1.643254697 Hartree
96	RY*(4)C6	113	0.000275331	1.009929659 Hartree
97	RY*(5)C6	114	0.000251184	0.665816568 Hartree
98	RY*(6)C6	115	0.000096357	2.141587442 Hartree
99	RY*(7)C6	116	0.000047082	3.211694174 Hartree
100	RY*(8)C6	117	0.000001555	1.503324310 Hartree
101	RY*(9)C6	118	0.000009651	2.392824041 Hartree
102	RY*(10)C6	119	0.000008343	2.400003990 Hartree
103	RY*(1)C7	120	0.004841579	1.014912565 Hartree
104	RY*(2)C7	121	0.003066581	0.638216000 Hartree
105	RY*(3)C7	122	0.000789530	1.107708002 Hartree
106	RY*(4)C7	123	0.000278977	0.982343928 Hartree
107	RY*(5)C7	124	0.000232611	1.157815023 Hartree
108	RY*(6)C7	125	0.000080060	2.163883842 Hartree
109	RY*(7)C7	126	0.000039656	3.459440073 Hartree
110	RY*(8)C7	127	0.000030365	2.006321964 Hartree
111	RY*(9)C7	128	0.000000796	1.517661193 Hartree
112	RY*(10)C7	129	0.000008958	2.581108873 Hartree
113	RY*(1)H8	130	0.001379432	0.416606477 Hartree
114	RY*(1)H9	131	0.000638381	0.406981877 Hartree
115	RY*(1)H10	132	0.000649826	0.404593068 Hartree
116	RY*(1)H11	133	0.000639511	0.406443556 Hartree
117	RY*(1)H12	134	0.000914871	0.402885091 Hartree
118	RY*(1)Br13	135	0.001748822	0.395678460 Hartree
119	RY*(2)Br13	136	0.001752241	0.321710276 Hartree
120	RY*(3)Br13	137	0.000399705	0.320672334 Hartree
121	RY*(4)Br13	138	0.000107356	0.759926810 Hartree
122	RY*(5)Br13	139	0.000047030	0.348208833 Hartree
123	RY*(6)Br13	140	0.000056631	0.752250768 Hartree
124	RY*(7)Br13	141	0.000019258	0.418466274 Hartree
125	RY*(8)Br13	142	0.000014601	0.689449477 Hartree
126	RY*(9)Br13	143	0.000002822	0.343470037 Hartree
127	RY*(10)Br13	144	0.000005893	1.127290962 Hartree
128	RY*(11)Br13	145	0.000000192	28.536525657 Hartree
129	RY*(12)Br13	146	0.000000366	52.185450650 Hartree
130	RY*(1)H14	147	0.001725507	0.390399952 Hartree
131	BD*(1)C1-C2		0.028807715	0.348173878 Hartree
132	BD*(2)C1-C2		0.226720018	-0.201211170 Hartree
133	BD*(1)C1-Br13		0.015851253	-0.072743242 Hartree
134	BD*(1)C1-H14		0.017490392	0.279710584 Hartree
135	BD*(1)C2-C3		0.024813934	0.320327293 Hartree
136	BD*(1)C2-C7		0.026636240	0.327689699 Hartree
137	BD*(1)C3-C4		0.012804536	0.410552299 Hartree
138	BD*(2)C3-C4		0.189157692	-0.147049927 Hartree
139	BD*(1)C3-H12		0.010769960	0.297653666 Hartree
140	BD*(1)C4-C5		0.014562248	0.375965177 Hartree
141	BD*(1)C4-H11		0.011353498	0.321267825 Hartree
142	BD*(1)C5-C6		0.014818701	0.368772687 Hartree
143	BD*(1)C5-H10		0.009850134	0.316713439 Hartree
144	BD*(1)C6-C7		0.013020123	0.416628331 Hartree
145	BD*(2)C6-C7		0.171009575	-0.143333595 Hartree
146	BD*(1)C6-H9		0.011256435	0.321782961 Hartree
147	BD*(1)C7-H8		0.013269117	0.301138071 Hartree

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NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE.

WebMO Job Summary

339289: benzyl bromide cation, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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