WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₃H₇Br
Symmetry	CS
Basis	6-311+G(2d,p)
RM062X Energy	-2692.67538547 Hartree
Dipole Moment	2.4000 Debye
Server	batch (127064)
CPU time	112.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	25.4959361	0.85045288564
b	1.6364866	0.05458731720
c	1.5831752	0.05280904031

Partial Charges

Atom	Symbol	Charge
1	C	-0.490236
2	C	-0.272349
3	C	-0.315321
4	Br	-0.085614
5	H	0.185064
6	H	0.185064
7	H	0.163054
8	H	0.163054
9	H	0.161204
10	H	0.153040
11	H	0.153040

Molecular Orbitals

Display Range		- / 176
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-485.30771 Hartree
2	-	2	-63.30098 Hartree
3	-	2	-57.12781 Hartree
4	-	2	-57.12529 Hartree
5	-	2	-57.12527 Hartree
6	-	2	-10.59585 Hartree
7	-	2	-10.54937 Hartree
8	-	2	-10.53822 Hartree
9	-	2	-8.99595 Hartree
10	-	2	-6.82340 Hartree
11	-	2	-6.81371 Hartree
12	-	2	-6.81364 Hartree
13	-	2	-2.85449 Hartree
14	-	2	-2.85114 Hartree
15	-	2	-2.85108 Hartree
16	-	2	-2.84248 Hartree
17	-	2	-2.84247 Hartree
18	-	2	-0.92773 Hartree
19	-	2	-0.85609 Hartree
20	-	2	-0.75832 Hartree
21	-	2	-0.68667 Hartree
22	-	2	-0.56295 Hartree
23	-	2	-0.51197 Hartree
24	-	2	-0.48519 Hartree
25	-	2	-0.48208 Hartree
26	-	2	-0.42818 Hartree
27	-	2	-0.41299 Hartree
28	-	2	-0.40567 Hartree
29	-	2	-0.33320 Hartree
30	-	2	-0.33319 Hartree
31	-	0	0.00460 Hartree
32	-	0	0.02826 Hartree
33	-	0	0.03079 Hartree
34	-	0	0.03709 Hartree
35	-	0	0.03900 Hartree
36	-	0	0.06480 Hartree
37	-	0	0.06953 Hartree
38	-	0	0.07066 Hartree
39	-	0	0.07547 Hartree
40	-	0	0.07803 Hartree
41	-	0	0.08890 Hartree
42	-	0	0.09765 Hartree
43	-	0	0.10299 Hartree
44	-	0	0.12316 Hartree
45	-	0	0.15014 Hartree
46	-	0	0.16331 Hartree
47	-	0	0.17888 Hartree
48	-	0	0.19164 Hartree
49	-	0	0.19998 Hartree
50	-	0	0.21838 Hartree
51	-	0	0.22747 Hartree
52	-	0	0.23570 Hartree
53	-	0	0.25846 Hartree
54	-	0	0.27313 Hartree
55	-	0	0.29303 Hartree
56	-	0	0.31163 Hartree
57	-	0	0.36471 Hartree
58	-	0	0.38447 Hartree
59	-	0	0.38603 Hartree
60	-	0	0.39149 Hartree
61	-	0	0.41669 Hartree
62	-	0	0.41674 Hartree
63	-	0	0.44435 Hartree
64	-	0	0.44573 Hartree
65	-	0	0.46144 Hartree
66	-	0	0.48189 Hartree
67	-	0	0.48493 Hartree
68	-	0	0.54107 Hartree
69	-	0	0.55924 Hartree
70	-	0	0.57382 Hartree
71	-	0	0.58992 Hartree
72	-	0	0.61753 Hartree
73	-	0	0.62891 Hartree
74	-	0	0.63364 Hartree
75	-	0	0.65971 Hartree
76	-	0	0.66144 Hartree
77	-	0	0.68364 Hartree
78	-	0	0.74324 Hartree
79	-	0	0.74425 Hartree
80	-	0	0.76652 Hartree
81	-	0	0.79067 Hartree
82	-	0	0.81251 Hartree
83	-	0	0.83320 Hartree
84	-	0	0.90098 Hartree
85	-	0	0.90374 Hartree
86	-	0	0.91073 Hartree
87	-	0	0.96997 Hartree
88	-	0	1.01046 Hartree
89	-	0	1.04538 Hartree
90	-	0	1.07960 Hartree
91	-	0	1.09548 Hartree
92	-	0	1.20460 Hartree
93	-	0	1.21323 Hartree
94	-	0	1.23241 Hartree
95	-	0	1.26191 Hartree
96	-	0	1.30889 Hartree
97	-	0	1.33953 Hartree
98	-	0	1.35358 Hartree
99	-	0	1.44368 Hartree
100	-	0	1.50846 Hartree
101	-	0	1.66629 Hartree
102	-	0	1.72800 Hartree
103	-	0	1.75240 Hartree
104	-	0	1.76859 Hartree
105	-	0	1.82266 Hartree
106	-	0	1.83786 Hartree
107	-	0	1.89329 Hartree
108	-	0	1.90046 Hartree
109	-	0	1.92386 Hartree
110	-	0	1.96480 Hartree
111	-	0	2.01278 Hartree
112	-	0	2.01757 Hartree
113	-	0	2.04164 Hartree
114	-	0	2.07619 Hartree
115	-	0	2.09312 Hartree
116	-	0	2.16890 Hartree
117	-	0	2.19791 Hartree
118	-	0	2.22197 Hartree
119	-	0	2.23396 Hartree
120	-	0	2.26335 Hartree
121	-	0	2.31535 Hartree
122	-	0	2.35461 Hartree
123	-	0	2.35663 Hartree
124	-	0	2.36918 Hartree
125	-	0	2.38063 Hartree
126	-	0	2.41220 Hartree
127	-	0	2.46832 Hartree
128	-	0	2.49012 Hartree
129	-	0	2.65351 Hartree
130	-	0	2.67955 Hartree
131	-	0	2.69083 Hartree
132	-	0	2.73077 Hartree
133	-	0	2.85003 Hartree
134	-	0	2.87046 Hartree
135	-	0	2.87265 Hartree
136	-	0	3.01092 Hartree
137	-	0	3.11378 Hartree
138	-	0	3.21642 Hartree
139	-	0	3.24370 Hartree
140	-	0	3.27491 Hartree
141	-	0	3.29748 Hartree
142	-	0	3.37927 Hartree
143	-	0	3.39295 Hartree
144	-	0	3.39475 Hartree
145	-	0	3.47041 Hartree
146	-	0	3.48415 Hartree
147	-	0	3.49174 Hartree
148	-	0	3.52942 Hartree
149	-	0	3.53826 Hartree
150	-	0	3.58457 Hartree
151	-	0	3.60946 Hartree
152	-	0	3.65819 Hartree
153	-	0	3.85458 Hartree
154	-	0	4.18333 Hartree
155	-	0	4.22600 Hartree
156	-	0	4.24433 Hartree
157	-	0	4.27424 Hartree
158	-	0	4.42472 Hartree
159	-	0	4.49223 Hartree
160	-	0	6.35210 Hartree
161	-	0	6.36897 Hartree
162	-	0	6.42154 Hartree
163	-	0	6.44925 Hartree
164	-	0	6.49593 Hartree
165	-	0	6.94903 Hartree
166	-	0	7.66030 Hartree
167	-	0	7.67634 Hartree
168	-	0	7.81346 Hartree
169	-	0	23.93752 Hartree
170	-	0	23.98818 Hartree
171	-	0	24.09487 Hartree
172	-	0	48.42634 Hartree
173	-	0	290.81516 Hartree
174	-	0	290.83212 Hartree
175	-	0	291.01866 Hartree
176	-	0	1020.99835 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.58437
2	C	-0.42155
3	C	-0.41324
4	Br	-0.03023
5	H	0.21033
6	H	0.21033
7	H	0.20817
8	H	0.20817
9	H	0.21240
10	H	0.20000
11	H	0.20000

Natural Atomic Orbitals

Display Range		- / 176
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993860	-10.538178850 Hartree
2	C1 Val(2s)	1.088197995	-0.196757157 Hartree
3	C1 Ryd(3s)	0.000565475	0.958177854 Hartree
4	C1 Ryd(4s)	0.000072662	15.106825535 Hartree
5	C1 Ryd(5s)	0.000003862	10.282691815 Hartree
6	C1 Val(2p)	1.187227090	-0.112096111 Hartree
7	C1 Ryd(3p)	0.002825785	0.648154755 Hartree
8	C1 Ryd(4p)	0.000158416	0.504119088 Hartree
9	C1 Ryd(5p)	0.000009616	3.374457290 Hartree
10	C1 Val(2p)	1.091763358	-0.091679835 Hartree
11	C1 Ryd(3p)	0.000820441	0.587403300 Hartree
12	C1 Ryd(4p)	0.000111471	0.790716515 Hartree
13	C1 Ryd(5p)	0.000077814	3.222191309 Hartree
14	C1 Val(2p)	1.206873184	-0.113582341 Hartree
15	C1 Ryd(3p)	0.000772316	0.617812801 Hartree
16	C1 Ryd(5p)	0.000005163	0.323244333 Hartree
17	C1 Ryd(4p)	0.000015816	3.306676686 Hartree
18	C1 Ryd(3d)	0.000622002	1.838300002 Hartree
19	C1 Ryd(4d)	0.000016279	2.994146436 Hartree
20	C1 Ryd(3d)	0.000604479	1.809114890 Hartree
21	C1 Ryd(4d)	0.000044436	2.836610280 Hartree
22	C1 Ryd(3d)	0.001150645	1.732700054 Hartree
23	C1 Ryd(4d)	0.000082110	3.248694565 Hartree
24	C1 Ryd(3d)	0.000999960	1.788942125 Hartree
25	C1 Ryd(4d)	0.000071589	3.228740093 Hartree
26	C1 Ryd(3d)	0.001270418	1.823609252 Hartree
27	C1 Ryd(4d)	0.000010517	3.089305181 Hartree
28	C2 Cor(1s)	1.999994322	-10.549325140 Hartree
29	C2 Val(2s)	1.031799169	-0.174960284 Hartree
30	C2 Ryd(3s)	0.002293278	2.137295516 Hartree
31	C2 Ryd(4s)	0.000420709	6.484506713 Hartree
32	C2 Ryd(5s)	0.000009132	11.979486960 Hartree
33	C2 Val(2p)	1.044196133	-0.090205082 Hartree
34	C2 Ryd(3p)	0.001656246	0.610374953 Hartree
35	C2 Ryd(4p)	0.000292463	1.236896579 Hartree
36	C2 Ryd(5p)	0.000108046	2.692756494 Hartree
37	C2 Val(2p)	1.115764058	-0.101046922 Hartree
38	C2 Ryd(3p)	0.002058213	0.621150842 Hartree
39	C2 Ryd(4p)	0.000150638	1.094586080 Hartree
40	C2 Ryd(5p)	0.000059967	2.679185654 Hartree
41	C2 Val(2p)	1.213758206	-0.110602337 Hartree
42	C2 Ryd(3p)	0.003275047	0.726480022 Hartree
43	C2 Ryd(4p)	0.000139904	0.946578507 Hartree
44	C2 Ryd(5p)	0.000013915	2.669856292 Hartree
45	C2 Ryd(3d)	0.000442556	1.657967396 Hartree
46	C2 Ryd(4d)	0.000229112	3.261417685 Hartree
47	C2 Ryd(3d)	0.000223273	1.622145921 Hartree
48	C2 Ryd(4d)	0.000194203	3.107380724 Hartree
49	C2 Ryd(3d)	0.001496568	1.598017558 Hartree
50	C2 Ryd(4d)	0.000090732	3.410208811 Hartree
51	C2 Ryd(3d)	0.001062870	1.710036462 Hartree
52	C2 Ryd(4d)	0.000118438	3.378291054 Hartree
53	C2 Ryd(3d)	0.001672793	1.753140956 Hartree
54	C2 Ryd(4d)	0.000031551	3.236511663 Hartree
55	C3 Cor(1s)	1.999993360	-10.595793219 Hartree
56	C3 Val(2s)	1.117221061	-0.276744355 Hartree
57	C3 Ryd(3s)	0.001764966	3.068998034 Hartree
58	C3 Ryd(4s)	0.000814906	1.488039958 Hartree
59	C3 Ryd(5s)	0.000009095	20.485167511 Hartree
60	C3 Val(2p)	1.058273273	-0.120934553 Hartree
61	C3 Ryd(3p)	0.002387871	0.584040886 Hartree
62	C3 Ryd(4p)	0.000175249	1.848201719 Hartree
63	C3 Ryd(5p)	0.000035945	3.525197696 Hartree
64	C3 Val(2p)	0.992143470	-0.153031859 Hartree
65	C3 Ryd(3p)	0.002352655	0.701708101 Hartree
66	C3 Ryd(4p)	0.000168427	0.476011898 Hartree
67	C3 Ryd(5p)	0.000091627	2.793171790 Hartree
68	C3 Val(2p)	1.225585630	-0.137404270 Hartree
69	C3 Ryd(3p)	0.001723096	0.661978128 Hartree
70	C3 Ryd(4p)	0.000054181	0.523712646 Hartree
71	C3 Ryd(5p)	0.000043331	3.191701642 Hartree
72	C3 Ryd(3d)	0.001819535	1.264581319 Hartree
73	C3 Ryd(4d)	0.000125212	3.453741351 Hartree
74	C3 Ryd(3d)	0.000977398	1.301800590 Hartree
75	C3 Ryd(4d)	0.000145868	3.381208935 Hartree
76	C3 Ryd(3d)	0.002139713	1.265753256 Hartree
77	C3 Ryd(4d)	0.000084415	3.529789433 Hartree
78	C3 Ryd(3d)	0.002277149	1.314866563 Hartree
79	C3 Ryd(4d)	0.000064975	3.478972128 Hartree
80	C3 Ryd(3d)	0.002692732	1.335245160 Hartree
81	C3 Ryd(4d)	0.000079684	3.496963875 Hartree
82	Br4 Cor(1s)	2.000000000	-481.453397505 Hartree
83	Br4 Cor(2s)	1.999999979	-65.513242831 Hartree
84	Br4 Cor(3s)	1.999998121	-10.637919292 Hartree
85	Br4 Val(4s)	1.880507324	-0.762326873 Hartree
86	Br4 Ryd(5s)	0.001832094	0.933080185 Hartree
87	Br4 Ryd(6s)	0.000019873	10.683637663 Hartree
88	Br4 Ryd(7s)	0.000002048	5.250983312 Hartree
89	Br4 Ryd(8s)	0.000000077	93.675517606 Hartree
90	Br4 Ryd(9s)	0.000000000	966.964930023 Hartree
91	Br4 Cor(2p)	1.999999920	-57.113686174 Hartree
92	Br4 Cor(3p)	1.999999725	-6.827866812 Hartree
93	Br4 Val(4p)	1.810711842	-0.317287516 Hartree
94	Br4 Ryd(5p)	0.001599308	0.492424991 Hartree
95	Br4 Ryd(6p)	0.000057869	0.507437719 Hartree
96	Br4 Ryd(7p)	0.000005053	2.845592717 Hartree
97	Br4 Ryd(8p)	0.000001290	9.532041196 Hartree
98	Br4 Ryd(9p)	0.000000005	287.728878801 Hartree
99	Br4 Cor(2p)	1.999999846	-57.115108454 Hartree
100	Br4 Cor(3p)	1.999999427	-6.833528881 Hartree
101	Br4 Val(4p)	1.344208654	-0.262299147 Hartree
102	Br4 Ryd(5p)	0.002967134	0.460910585 Hartree
103	Br4 Ryd(6p)	0.000070259	0.518820772 Hartree
104	Br4 Ryd(7p)	0.000010763	3.215646833 Hartree
105	Br4 Ryd(8p)	0.000001195	9.166283419 Hartree
106	Br4 Ryd(9p)	0.000000009	287.797026289 Hartree
107	Br4 Cor(2p)	1.999999971	-57.113151690 Hartree
108	Br4 Cor(3p)	1.999999834	-6.825726524 Hartree
109	Br4 Val(4p)	1.980732433	-0.337121088 Hartree
110	Br4 Ryd(5p)	0.001178137	0.450703302 Hartree
111	Br4 Ryd(6p)	0.000061459	0.365063515 Hartree
112	Br4 Ryd(7p)	0.000002719	2.674025124 Hartree
113	Br4 Ryd(8p)	0.000000532	9.795008386 Hartree
114	Br4 Ryd(9p)	0.000000003	287.741420959 Hartree
115	Br4 Cor(3d)	1.999965770	-2.851346436 Hartree
116	Br4 Ryd(4d)	0.002372537	1.016223525 Hartree
117	Br4 Ryd(5d)	0.000025776	2.101846940 Hartree
118	Br4 Ryd(6d)	0.000005776	6.178535194 Hartree
119	Br4 Cor(3d)	1.999988732	-2.844269872 Hartree
120	Br4 Ryd(4d)	0.000269054	0.644670458 Hartree
121	Br4 Ryd(5d)	0.000066901	1.841501188 Hartree
122	Br4 Ryd(6d)	0.000000469	6.255033672 Hartree
123	Br4 Cor(3d)	1.999985144	-2.849242352 Hartree
124	Br4 Ryd(4d)	0.000959898	0.770464695 Hartree
125	Br4 Ryd(5d)	0.000016817	1.975255391 Hartree
126	Br4 Ryd(6d)	0.000001272	6.235471247 Hartree
127	Br4 Cor(3d)	1.999971071	-2.851215245 Hartree
128	Br4 Ryd(4d)	0.001536684	0.912130974 Hartree
129	Br4 Ryd(5d)	0.000037731	2.091384715 Hartree
130	Br4 Ryd(6d)	0.000003559	6.221420136 Hartree
131	Br4 Cor(3d)	1.999975546	-2.845408268 Hartree
132	Br4 Ryd(4d)	0.001059349	0.808692054 Hartree
133	Br4 Ryd(5d)	0.000014599	1.941970720 Hartree
134	Br4 Ryd(6d)	0.000002671	6.234858717 Hartree
135	H5 Val(1s)	0.787157558	0.052308568 Hartree
136	H5 Ryd(2s)	0.001544049	0.494460507 Hartree
137	H5 Ryd(3s)	0.000088123	2.376520713 Hartree
138	H5 Ryd(2p)	0.000150791	1.966834853 Hartree
139	H5 Ryd(2p)	0.000144136	1.999571637 Hartree
140	H5 Ryd(2p)	0.000590205	2.259526186 Hartree
141	H6 Val(1s)	0.787157558	0.052308568 Hartree
142	H6 Ryd(2s)	0.001544049	0.494460507 Hartree
143	H6 Ryd(3s)	0.000088123	2.376520713 Hartree
144	H6 Ryd(2p)	0.000150791	1.966834853 Hartree
145	H6 Ryd(2p)	0.000144136	1.999571637 Hartree
146	H6 Ryd(2p)	0.000590205	2.259526186 Hartree
147	H7 Val(1s)	0.789610733	0.060782794 Hartree
148	H7 Ryd(2s)	0.001538657	0.506061214 Hartree
149	H7 Ryd(3s)	0.000050459	2.393022138 Hartree
150	H7 Ryd(2p)	0.000095454	2.034278433 Hartree
151	H7 Ryd(2p)	0.000187324	2.160035306 Hartree
152	H7 Ryd(2p)	0.000347266	2.296682203 Hartree
153	H8 Val(1s)	0.789610733	0.060782794 Hartree
154	H8 Ryd(2s)	0.001538657	0.506061214 Hartree
155	H8 Ryd(3s)	0.000050459	2.393022138 Hartree
156	H8 Ryd(2p)	0.000095454	2.034278433 Hartree
157	H8 Ryd(2p)	0.000187324	2.160035306 Hartree
158	H8 Ryd(2p)	0.000347266	2.296682203 Hartree
159	H9 Val(1s)	0.786568112	0.062478599 Hartree
160	H9 Ryd(2s)	0.000530768	0.405489374 Hartree
161	H9 Ryd(3s)	0.000026827	2.382321119 Hartree
162	H9 Ryd(2p)	0.000414381	2.499485508 Hartree
163	H9 Ryd(2p)	0.000048851	1.943764352 Hartree
164	H9 Ryd(2p)	0.000013050	1.895279137 Hartree
165	H10 Val(1s)	0.798573151	0.054988860 Hartree
166	H10 Ryd(2s)	0.000903123	0.520316195 Hartree
167	H10 Ryd(3s)	0.000047933	2.299861089 Hartree
168	H10 Ryd(2p)	0.000049061	1.978377922 Hartree
169	H10 Ryd(2p)	0.000145126	2.113637041 Hartree
170	H10 Ryd(2p)	0.000281163	2.302430836 Hartree
171	H11 Val(1s)	0.798573151	0.054988860 Hartree
172	H11 Ryd(2s)	0.000903123	0.520316195 Hartree
173	H11 Ryd(3s)	0.000047933	2.299861089 Hartree
174	H11 Ryd(2p)	0.000049061	1.978377922 Hartree
175	H11 Ryd(2p)	0.000145126	2.113637041 Hartree
176	H11 Ryd(2p)	0.000281163	2.302430836 Hartree

Natural Hybrid Orbitals

Display Range		- / 176
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993860	-10.538178850 Hartree
2	CR(1)C2 s(100.00%)	1.999994322	-10.549325140 Hartree
3	CR(1)C3 s(100.00%)	1.999993360	-10.595793219 Hartree
4	CR(1)Br4 s(100.00%)	2.000000000	-481.453397505 Hartree
5	CR(2)Br4 s(100.00%)	1.999999979	-65.513242831 Hartree
6	CR(3)Br4 s(100.00%)	1.999998121	-10.637919292 Hartree
7	CR(4)Br4 s(0.00%)p1.00(100.00%)	1.999999920	-57.113686174 Hartree
8	CR(5)Br4 s(0.00%)p1.00(100.00%)	1.999999725	-6.827866812 Hartree
9	CR(6)Br4 s(0.00%)p1.00(100.00%)	1.999999846	-57.115108454 Hartree
10	CR(7)Br4 s(0.00%)p1.00(100.00%)	1.999999427	-6.833528881 Hartree
11	CR(8)Br4 s(0.00%)p1.00(100.00%)	1.999999971	-57.113151690 Hartree
12	CR(9)Br4 s(0.00%)p1.00(100.00%)	1.999999834	-6.825726524 Hartree
13	CR(10)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999965770	-2.851346436 Hartree
14	CR(11)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999988732	-2.844269872 Hartree
15	CR(12)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999985144	-2.849242352 Hartree
16	CR(13)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999971071	-2.851215245 Hartree
17	CR(14)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999975546	-2.845408268 Hartree
18	LP(1)Br4 s(87.15%)p0.15(12.85%)d0.00(0.00%)	1.998148480	-0.740149273 Hartree
19	LP(2)Br4 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.981591306	-0.337268568 Hartree
20	LP(3)Br4 s(0.27%)p99.99(99.71%)d0.08(0.02%)	1.979668223	-0.338020310 Hartree
21	BD(1)C1(C2) 1s(29.66%)p2.37(70.25%)d0.00(0.09%)	0.976209574	-0.079309183 Hartree
22	BD(1)C2(C1) 2s(28.07%)p2.56(71.83%)d0.00(0.10%)	1.013537798	-0.095261097 Hartree
23	BD(1)C1(H9) 1s(23.39%)p3.27(76.52%)d0.00(0.09%)	1.205474133	-0.139778465 Hartree
24	BD(1)H9(C1) 9s(99.95%)p0.00(0.05%)	0.786942709	0.062683263 Hartree
25	BD(1)C1(H10) 1s(23.48%)p3.26(76.42%)d0.00(0.10%)	1.199296143	-0.141441848 Hartree
26	BD(1)H10(C1) 10s(99.95%)p0.00(0.05%)	0.798960242	0.055794826 Hartree
27	BD(1)C1(H11) 1s(23.48%)p3.26(76.42%)d0.00(0.10%)	1.199296143	-0.141441848 Hartree
28	BD(1)H11(C1) 11s(99.95%)p0.00(0.05%)	0.798960242	0.055794826 Hartree
29	BD(1)C2(C3) 2s(27.86%)p2.59(72.03%)d0.00(0.11%)	0.987860452	-0.088889498 Hartree
30	BD(1)C3(C2) 3s(33.11%)p2.02(66.77%)d0.00(0.13%)	1.019958119	-0.113983409 Hartree
31	BD(1)C2(H7) 2s(22.10%)p3.52(77.80%)d0.00(0.10%)	1.205921176	-0.138571966 Hartree
32	BD(1)H7(C2) 7s(99.94%)p0.00(0.06%)	0.790097490	0.061988935 Hartree
33	BD(1)C2(H8) 2s(22.10%)p3.52(77.80%)d0.00(0.10%)	1.205921176	-0.138571966 Hartree
34	BD(1)H8(C2) 8s(99.94%)p0.00(0.06%)	0.790097490	0.061988935 Hartree
35	BD(1)C3(Br4) 3s(16.56%)p5.02(83.07%)d0.02(0.38%)	0.942017900	-0.212495218 Hartree
36	BD(1)Br4(C3) 4s(12.71%)p6.84(86.92%)d0.03(0.37%)	1.067426741	-0.250603300 Hartree
37	BD(1)C3(H5) 3s(25.21%)p2.96(74.68%)d0.00(0.11%)	1.220444213	-0.174014074 Hartree
38	BD(1)H5(C3) 5s(99.91%)p0.00(0.09%)	0.787909555	0.054622354 Hartree
39	BD(1)C3(H6) 3s(25.21%)p2.96(74.68%)d0.00(0.11%)	1.220444213	-0.174014074 Hartree
40	BD(1)H6(C3) 6s(99.91%)p0.00(0.09%)	0.787909555	0.054622354 Hartree
41	RY(1)C1 s(6.50%)p13.70(89.04%)d0.69(4.47%)	0.002670727	0.773892882 Hartree
42	RY(2)C1 s(0.00%)p1.00(82.88%)d0.21(17.12%)	0.000907901	0.969333689 Hartree
43	RY(3)C1 s(28.86%)p1.97(56.97%)d0.49(14.18%)	0.000206626	5.724613649 Hartree
44	RY(4)C1 s(6.21%)p11.71(72.79%)d3.38(21.00%)	0.000120725	1.821070219 Hartree
45	RY(5)C1 s(0.00%)p1.00(8.61%)d10.62(91.39%)	0.000078450	1.278754775 Hartree
46	RY(6)C1 s(13.91%)p5.46(76.00%)d0.73(10.09%)	0.000066225	1.255302439 Hartree
47	RY(7)C1 s(57.96%)p0.21(12.31%)d0.51(29.72%)	0.000033767	1.415519071 Hartree
48	RY(8)C1 s(0.00%)p1.00(1.82%)d53.87(98.18%)	0.000006303	1.470873365 Hartree
49	RY(9)C1 s(17.75%)p2.02(35.93%)d2.61(46.33%)	0.000003788	3.215537442 Hartree
50	RY(10)C1 s(14.37%)p2.62(37.69%)d3.34(47.94%)	0.000000042	3.459460985 Hartree
51	RY(11)C1 s(32.89%)p1.42(46.83%)d0.62(20.28%)	0.000000924	1.902791223 Hartree
52	RY(12)C1 s(16.53%)p2.14(35.42%)d2.91(48.04%)	0.000000104	2.530740861 Hartree
53	RY(13)C1 s(0.00%)p1.00(94.41%)d0.06(5.59%)	0.000000311	0.697197764 Hartree
54	RY(14)C1 s(0.00%)p1.00(66.54%)d0.50(33.46%)	0.000000004	3.435990698 Hartree
55	RY(15)C1 s(31.63%)p0.86(27.09%)d1.31(41.28%)	0.000000283	4.402086923 Hartree
56	RY(16)C1 s(7.28%)p1.12(8.13%)d11.63(84.60%)	0.000000004	4.194254643 Hartree
57	RY(17)C1 s(0.00%)p1.00(19.86%)d4.03(80.14%)	0.000000000	3.173547327 Hartree
58	RY(18)C1 s(0.00%)p1.00(26.02%)d2.84(73.98%)	0.000000000	2.846075446 Hartree
59	RY(19)C1 s(36.43%)p1.32(47.92%)d0.43(15.65%)	0.000000179	10.811833731 Hartree
60	RY(20)C1 s(25.48%)p0.76(19.31%)d2.17(55.22%)	0.000000539	3.096352735 Hartree
61	RY(21)C1 s(0.31%)p4.53(1.42%)d99.99(98.27%)	0.000000000	3.121185311 Hartree
62	RY(22)C1 s(3.90%)p8.56(33.41%)d16.06(62.69%)	0.000000001	2.504074881 Hartree
63	RY(1)C2 s(20.09%)p3.64(73.21%)d0.33(6.70%)	0.002999422	1.620018596 Hartree
64	RY(2)C2 s(0.00%)p1.00(91.39%)d0.09(8.61%)	0.002987586	0.767965084 Hartree
65	RY(3)C2 s(29.83%)p1.70(50.57%)d0.66(19.60%)	0.000951693	1.537948268 Hartree
66	RY(4)C2 s(58.94%)p0.53(31.23%)d0.17(9.84%)	0.000504366	4.943189682 Hartree
67	RY(5)C2 s(24.61%)p0.96(23.51%)d2.11(51.88%)	0.000306592	1.701035894 Hartree
68	RY(6)C2 s(3.82%)p21.30(81.37%)d3.88(14.81%)	0.000263447	1.784899316 Hartree
69	RY(7)C2 s(0.00%)p1.00(4.17%)d22.99(95.83%)	0.000233694	2.784920672 Hartree
70	RY(8)C2 s(0.00%)p1.00(26.24%)d2.81(73.76%)	0.000044056	1.333155701 Hartree
71	RY(9)C2 s(10.75%)p0.97(10.39%)d7.34(78.86%)	0.000018083	1.699462538 Hartree
72	RY(10)C2 s(25.63%)p1.12(28.64%)d1.78(45.73%)	0.000003215	4.588321910 Hartree
73	RY(11)C2 s(16.75%)p2.86(47.98%)d2.10(35.26%)	0.000000033	1.924876028 Hartree
74	RY(12)C2 s(0.00%)p1.00(45.73%)d1.19(54.27%)	0.000000303	2.373022336 Hartree
75	RY(13)C2 s(0.00%)p1.00(60.81%)d0.64(39.19%)	0.000001173	1.749681144 Hartree
76	RY(14)C2 s(46.00%)p0.67(31.05%)d0.50(22.96%)	0.000001392	6.507271099 Hartree
77	RY(15)C2 s(9.83%)p2.41(23.66%)d6.77(66.52%)	0.000000002	3.211775493 Hartree
78	RY(16)C2 s(0.00%)p1.00(37.37%)d1.68(62.63%)	0.000000001	2.340630401 Hartree
79	RY(17)C2 s(5.44%)p14.87(80.96%)d2.50(13.60%)	0.000000533	1.401911107 Hartree
80	RY(18)C2 s(0.00%)p1.00(34.43%)d1.90(65.57%)	0.000000000	2.730459291 Hartree
81	RY(19)C2 s(7.97%)p8.05(64.09%)d3.51(27.95%)	0.000000000	3.577426407 Hartree
82	RY(20)C2 s(9.11%)p1.54(14.07%)d8.43(76.82%)	0.000000162	2.877082801 Hartree
83	RY(21)C2 s(20.89%)p1.34(27.93%)d2.45(51.18%)	0.000000859	3.691541724 Hartree
84	RY(22)C2 s(10.22%)p1.15(11.76%)d7.64(78.03%)	0.000000001	3.452157254 Hartree
85	RY(1)C3 s(10.70%)p5.94(63.53%)d2.41(25.77%)	0.003682047	0.993807268 Hartree
86	RY(2)C3 s(0.00%)p1.00(54.15%)d0.85(45.85%)	0.002624599	0.807760139 Hartree
87	RY(3)C3 s(2.49%)p27.93(69.61%)d11.20(27.90%)	0.001929869	0.881880744 Hartree
88	RY(4)C3 s(0.00%)p1.00(37.14%)d1.69(62.86%)	0.000863063	1.248222443 Hartree
89	RY(5)C3 s(70.27%)p0.30(20.80%)d0.13(8.93%)	0.000599749	2.719516117 Hartree
90	RY(6)C3 s(65.76%)p0.27(17.93%)d0.25(16.31%)	0.000522537	2.277174632 Hartree
91	RY(7)C3 s(2.62%)p11.23(29.39%)d25.99(67.99%)	0.000091242	1.611074437 Hartree
92	RY(8)C3 s(0.00%)p1.00(45.95%)d1.18(54.05%)	0.000029845	2.239953547 Hartree
93	RY(9)C3 s(7.99%)p6.84(54.64%)d4.68(37.38%)	0.000021963	1.586576457 Hartree
94	RY(10)C3 s(22.69%)p1.60(36.28%)d1.81(41.03%)	0.000010844	2.868844566 Hartree
95	RY(11)C3 s(14.72%)p4.00(58.81%)d1.80(26.48%)	0.000006139	1.917913065 Hartree
96	RY(12)C3 s(0.00%)p1.00(89.38%)d0.12(10.62%)	0.000001777	1.461069427 Hartree
97	RY(13)C3 s(2.38%)p33.36(79.31%)d7.70(18.31%)	0.000002491	1.436894547 Hartree
98	RY(14)C3 s(1.13%)p49.64(55.98%)d38.03(42.89%)	0.000000486	2.178353348 Hartree
99	RY(15)C3 s(66.53%)p0.34(22.42%)d0.17(11.05%)	0.000000000	16.024747310 Hartree
100	RY(16)C3 s(24.48%)p1.73(42.31%)d1.36(33.20%)	0.000000187	3.987963341 Hartree
101	RY(17)C3 s(0.00%)p1.00(14.43%)d5.93(85.57%)	0.000000000	2.963284498 Hartree
102	RY(18)C3 s(0.00%)p1.00(5.41%)d17.50(94.59%)	0.000000108	1.649988276 Hartree
103	RY(19)C3 s(0.00%)p1.00(53.69%)d0.86(46.31%)	0.000000001	3.481203058 Hartree
104	RY(20)C3 s(4.32%)p2.01(8.66%)d20.16(87.02%)	0.000000054	3.696605675 Hartree
105	RY(21)C3 s(3.38%)p4.22(14.27%)d24.35(82.35%)	0.000000000	3.708331722 Hartree
106	RY(22)C3 s(0.47%)p56.83(26.72%)d99.99(72.81%)	0.000000011	3.416079741 Hartree
107	RY(1)Br4 s(0.00%)p1.00(47.97%)d1.08(52.03%)	0.001521363	0.645569359 Hartree
108	RY(2)Br4 s(1.30%)p39.33(51.30%)d36.34(47.40%)	0.001287993	0.695290242 Hartree
109	RY(3)Br4 s(5.94%)p12.35(73.34%)d3.49(20.72%)	0.000395376	1.174326299 Hartree
110	RY(4)Br4 s(0.00%)p1.00(7.05%)d13.19(92.95%)	0.000164589	0.544722568 Hartree
111	RY(5)Br4 s(36.88%)p0.52(19.29%)d1.19(43.83%)	0.000068787	1.298461462 Hartree
112	RY(6)Br4 s(4.00%)p6.67(26.71%)d17.32(69.29%)	0.000037284	1.581899042 Hartree
113	RY(7)Br4 s(0.00%)p1.00(54.23%)d0.84(45.77%)	0.000011668	0.660738400 Hartree
114	RY(8)Br4 s(18.23%)p2.87(52.36%)d1.61(29.42%)	0.000008166	2.486257851 Hartree
115	RY(9)Br4 s(29.35%)p2.18(64.06%)d0.22(6.59%)	0.000005372	1.068935916 Hartree
116	RY(10)Br4 s(5.39%)p3.86(20.80%)d13.69(73.80%)	0.000004160	1.753307883 Hartree
117	RY(11)Br4 s(24.95%)p2.00(50.03%)d1.00(25.02%)	0.000000726	6.355065711 Hartree
118	RY(12)Br4 s(8.68%)p4.24(36.78%)d6.28(54.54%)	0.000001507	3.105843780 Hartree
119	RY(13)Br4 s(0.67%)p99.99(98.29%)d1.56(1.04%)	0.000000000	284.437947905 Hartree
120	RY(14)Br4 s(32.52%)p0.94(30.49%)d1.14(36.99%)	0.000000010	8.128382614 Hartree
121	RY(15)Br4 s(24.84%)p0.99(24.53%)d2.04(50.63%)	0.000000062	3.636813014 Hartree
122	RY(16)Br4 s(16.24%)p2.19(35.64%)d2.96(48.13%)	0.000000001	16.109029441 Hartree
123	RY(17)Br4 s(1.50%)p37.78(56.74%)d27.81(41.76%)	0.000000119	6.466059749 Hartree
124	RY(18)Br4 s(2.55%)p34.82(88.86%)d3.37(8.59%)	0.000000000	252.518417191 Hartree
125	RY(19)Br4 s(18.50%)p2.67(49.36%)d1.74(32.14%)	0.000000105	4.354807564 Hartree
126	RY(20)Br4 s(0.00%)p1.00(48.38%)d1.07(51.62%)	0.000000000	1.402913836 Hartree
127	RY(21)Br4 s(0.00%)p1.00(87.22%)d0.15(12.78%)	0.000000442	5.488246344 Hartree
128	RY(22)Br4 s(0.00%)p1.00(48.88%)d1.05(51.12%)	0.000000090	5.525396673 Hartree
129	RY(23)Br4 s(0.00%)p1.00(95.70%)d0.04(4.30%)	0.000000000	273.164680579 Hartree
130	RY(24)Br4 s(35.19%)p1.24(43.53%)d0.60(21.28%)	0.000000342	6.097501427 Hartree
131	RY(25)Br4 s(6.44%)p3.74(24.08%)d10.79(69.48%)	0.000000000	6.649155191 Hartree
132	RY(26)Br4 s(84.62%)p0.08(6.72%)d0.10(8.66%)	0.000000000	69.592550881 Hartree
133	RY(27)Br4 s(0.00%)p1.00(50.14%)d0.99(49.86%)	0.000000234	3.029691434 Hartree
134	RY(28)Br4 s(0.00%)p1.00(3.52%)d27.41(96.48%)	0.000000000	8.720982670 Hartree
135	RY(29)Br4 s(99.71%)p0.00(0.06%)d0.00(0.23%)	0.000000000	985.692901980 Hartree
136	RY(30)Br4 s(0.00%)p1.00(8.14%)d11.29(91.86%)	0.000000000	2.007447146 Hartree
137	RY(31)Br4 s(0.00%)p1.00(48.80%)d1.05(51.20%)	0.000000002	17.558376408 Hartree
138	RY(32)Br4 s(5.62%)p8.97(50.37%)d7.84(44.01%)	0.000000000	6.056990387 Hartree
139	RY(33)Br4 s(19.16%)p2.52(48.23%)d1.70(32.61%)	0.000000003	6.228176694 Hartree
140	RY(34)Br4 s(13.85%)p3.21(44.40%)d3.01(41.75%)	0.000000026	23.178423020 Hartree
141	RY(35)Br4 s(3.75%)p1.22(4.58%)d24.47(91.68%)	0.000000000	8.600589189 Hartree
142	RY(1)H5 s(98.69%)p0.01(1.31%)	0.001577441	0.513829706 Hartree
143	RY(2)H5 s(93.26%)p0.07(6.74%)	0.000091827	2.489397670 Hartree
144	RY(3)H5 s(1.67%)p59.01(98.33%)	0.000055935	1.898142860 Hartree
145	RY(4)H5 s(5.65%)p16.70(94.35%)	0.000035425	2.299830605 Hartree
146	RY(5)H5 s(0.83%)p99.99(99.17%)	0.000004680	1.893399269 Hartree
147	RY(1)H6 s(98.69%)p0.01(1.31%)	0.001577441	0.513829706 Hartree
148	RY(2)H6 s(93.26%)p0.07(6.74%)	0.000091827	2.489397670 Hartree
149	RY(3)H6 s(1.67%)p59.01(98.33%)	0.000055935	1.898142860 Hartree
150	RY(4)H6 s(5.65%)p16.70(94.35%)	0.000035425	2.299830605 Hartree
151	RY(5)H6 s(0.83%)p99.99(99.17%)	0.000004680	1.893399269 Hartree
152	RY(1)H7 s(99.31%)p0.01(0.69%)	0.001554026	0.512618463 Hartree
153	RY(2)H7 s(49.55%)p1.02(50.45%)	0.000068944	2.527216299 Hartree
154	RY(3)H7 s(13.37%)p6.48(86.63%)	0.000066236	2.026205733 Hartree
155	RY(4)H7 s(16.98%)p4.89(83.02%)	0.000032633	2.212344727 Hartree
156	RY(5)H7 s(20.85%)p3.80(79.15%)	0.000010565	2.110487928 Hartree
157	RY(1)H8 s(99.31%)p0.01(0.69%)	0.001554026	0.512618463 Hartree
158	RY(2)H8 s(49.55%)p1.02(50.45%)	0.000068944	2.527216299 Hartree
159	RY(3)H8 s(13.37%)p6.48(86.63%)	0.000066236	2.026205733 Hartree
160	RY(4)H8 s(16.98%)p4.89(83.02%)	0.000032633	2.212344727 Hartree
161	RY(5)H8 s(20.85%)p3.80(79.15%)	0.000010565	2.110487928 Hartree
162	RY(1)H9 s(93.71%)p0.07(6.29%)	0.000565406	0.537621399 Hartree
163	RY(2)H9 s(35.97%)p1.78(64.03%)	0.000056971	2.187890083 Hartree
164	RY(3)H9 s(8.86%)p10.29(91.14%)	0.000013918	2.345203369 Hartree
165	RY(4)H9 s(0.00%)p1.00(100.00%)	0.000013050	1.895279137 Hartree
166	RY(5)H9 s(61.51%)p0.63(38.49%)	0.000009934	2.160140839 Hartree
167	RY(1)H10 s(98.84%)p0.01(1.16%)	0.000914626	0.537428488 Hartree
168	RY(2)H10 s(58.53%)p0.71(41.47%)	0.000072926	2.315242765 Hartree
169	RY(3)H10 s(8.68%)p10.53(91.32%)	0.000027265	2.204830013 Hartree
170	RY(4)H10 s(8.78%)p10.39(91.22%)	0.000017975	2.136186029 Hartree
171	RY(5)H10 s(25.22%)p2.97(74.78%)	0.000006524	2.020129821 Hartree
172	RY(1)H11 s(98.84%)p0.01(1.16%)	0.000914626	0.537428488 Hartree
173	RY(2)H11 s(58.53%)p0.71(41.47%)	0.000072926	2.315242765 Hartree
174	RY(3)H11 s(8.68%)p10.53(91.32%)	0.000027265	2.204830013 Hartree
175	RY(4)H11 s(8.78%)p10.39(91.22%)	0.000017975	2.136186029 Hartree
176	RY(5)H11 s(25.22%)p2.97(74.78%)	0.000006524	2.020129821 Hartree

Natural Bond Orbitals

Display Range		- / 176
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999993860	-10.538178850 Hartree
2	CR(1)C2	2	1.999994322	-10.549325140 Hartree
3	CR(1)C3	3	1.999993360	-10.595793219 Hartree
4	CR(1)Br4	4	2.000000000	-481.453397505 Hartree
5	CR(2)Br4	5	1.999999979	-65.513242831 Hartree
6	CR(3)Br4	6	1.999998121	-10.637919292 Hartree
7	CR(4)Br4	7	1.999999920	-57.113686174 Hartree
8	CR(5)Br4	8	1.999999725	-6.827866812 Hartree
9	CR(6)Br4	9	1.999999846	-57.115108454 Hartree
10	CR(7)Br4	10	1.999999427	-6.833528881 Hartree
11	CR(8)Br4	11	1.999999971	-57.113151690 Hartree
12	CR(9)Br4	12	1.999999834	-6.825726524 Hartree
13	CR(10)Br4	13	1.999965770	-2.851346436 Hartree
14	CR(11)Br4	14	1.999988732	-2.844269872 Hartree
15	CR(12)Br4	15	1.999985144	-2.849242352 Hartree
16	CR(13)Br4	16	1.999971071	-2.851215245 Hartree
17	CR(14)Br4	17	1.999975546	-2.845408268 Hartree
18	LP(1)Br4	18	1.998148480	-0.740149273 Hartree
19	LP(2)Br4	19	1.981591306	-0.337268568 Hartree
20	LP(3)Br4	20	1.979668223	-0.338020310 Hartree
21	BD(1)C1-C2	21, 22	1.979967888	-0.607189675 Hartree
22	BD(1)C1-H9	23, 24	1.987310240	-0.544033553 Hartree
23	BD(1)C1-H10	25, 26	1.990219270	-0.545738414 Hartree
24	BD(1)C1-H11	27, 28	1.990219270	-0.545738414 Hartree
25	BD(1)C2-C3	29, 30	1.991511194	-0.641049970 Hartree
26	BD(1)C2-H7	31, 32	1.979907889	-0.538412600 Hartree
27	BD(1)C2-H8	33, 34	1.979907889	-0.538412600 Hartree
28	BD(1)C3-Br4	35, 36	1.988521035	-0.576433347 Hartree
29	BD(1)C3-H5	37, 38	1.989307073	-0.576534214 Hartree
30	BD(1)C3-H6	39, 40	1.989307073	-0.576534214 Hartree
31	BD*(1)C1-C2		0.009779485	0.432619395 Hartree
32	BD*(1)C1-H9		0.005106603	0.466938351 Hartree
33	BD*(1)C1-H10		0.008037116	0.460091393 Hartree
34	BD*(1)C1-H11		0.008037116	0.460091393 Hartree
35	BD*(1)C2-C3		0.016307377	0.438177063 Hartree
36	BD*(1)C2-H7		0.016110777	0.461829569 Hartree
37	BD*(1)C2-H8		0.016110777	0.461829569 Hartree
38	BD*(1)C3-Br4		0.020923606	0.113334828 Hartree
39	BD*(1)C3-H5		0.019046695	0.457142495 Hartree
40	BD*(1)C3-H6		0.019046695	0.457142495 Hartree
41	RY(1)C1	41	0.002670727	0.773892882 Hartree
42	RY(2)C1	42	0.000907901	0.969333689 Hartree
43	RY(3)C1	43	0.000206626	5.724613649 Hartree
44	RY(4)C1	44	0.000120725	1.821070219 Hartree
45	RY(5)C1	45	0.000078450	1.278754775 Hartree
46	RY(6)C1	46	0.000066225	1.255302439 Hartree
47	RY(7)C1	47	0.000033767	1.415519071 Hartree
48	RY(8)C1	48	0.000006303	1.470873365 Hartree
49	RY(9)C1	49	0.000003788	3.215537442 Hartree
50	RY(10)C1	50	0.000000042	3.459460985 Hartree
51	RY(11)C1	51	0.000000924	1.902791223 Hartree
52	RY(12)C1	52	0.000000104	2.530740861 Hartree
53	RY(13)C1	53	0.000000311	0.697197764 Hartree
54	RY(14)C1	54	0.000000004	3.435990698 Hartree
55	RY(15)C1	55	0.000000283	4.402086923 Hartree
56	RY(16)C1	56	0.000000004	4.194254643 Hartree
57	RY(17)C1	57	0.000000000	3.173547327 Hartree
58	RY(18)C1	58	0.000000000	2.846075446 Hartree
59	RY(19)C1	59	0.000000179	10.811833731 Hartree
60	RY(20)C1	60	0.000000539	3.096352735 Hartree
61	RY(21)C1	61	0.000000000	3.121185311 Hartree
62	RY(22)C1	62	0.000000001	2.504074881 Hartree
63	RY(1)C2	63	0.002999422	1.620018596 Hartree
64	RY(2)C2	64	0.002987586	0.767965084 Hartree
65	RY(3)C2	65	0.000951693	1.537948268 Hartree
66	RY(4)C2	66	0.000504366	4.943189682 Hartree
67	RY(5)C2	67	0.000306592	1.701035894 Hartree
68	RY(6)C2	68	0.000263447	1.784899316 Hartree
69	RY(7)C2	69	0.000233694	2.784920672 Hartree
70	RY(8)C2	70	0.000044056	1.333155701 Hartree
71	RY(9)C2	71	0.000018083	1.699462538 Hartree
72	RY(10)C2	72	0.000003215	4.588321910 Hartree
73	RY(11)C2	73	0.000000033	1.924876028 Hartree
74	RY(12)C2	74	0.000000303	2.373022336 Hartree
75	RY(13)C2	75	0.000001173	1.749681144 Hartree
76	RY(14)C2	76	0.000001392	6.507271099 Hartree
77	RY(15)C2	77	0.000000002	3.211775493 Hartree
78	RY(16)C2	78	0.000000001	2.340630401 Hartree
79	RY(17)C2	79	0.000000533	1.401911107 Hartree
80	RY(18)C2	80	0.000000000	2.730459291 Hartree
81	RY(19)C2	81	0.000000000	3.577426407 Hartree
82	RY(20)C2	82	0.000000162	2.877082801 Hartree
83	RY(21)C2	83	0.000000859	3.691541724 Hartree
84	RY(22)C2	84	0.000000001	3.452157254 Hartree
85	RY(1)C3	85	0.003682047	0.993807268 Hartree
86	RY(2)C3	86	0.002624599	0.807760139 Hartree
87	RY(3)C3	87	0.001929869	0.881880744 Hartree
88	RY(4)C3	88	0.000863063	1.248222443 Hartree
89	RY(5)C3	89	0.000599749	2.719516117 Hartree
90	RY(6)C3	90	0.000522537	2.277174632 Hartree
91	RY(7)C3	91	0.000091242	1.611074437 Hartree
92	RY(8)C3	92	0.000029845	2.239953547 Hartree
93	RY(9)C3	93	0.000021963	1.586576457 Hartree
94	RY(10)C3	94	0.000010844	2.868844566 Hartree
95	RY(11)C3	95	0.000006139	1.917913065 Hartree
96	RY(12)C3	96	0.000001777	1.461069427 Hartree
97	RY(13)C3	97	0.000002491	1.436894547 Hartree
98	RY(14)C3	98	0.000000486	2.178353348 Hartree
99	RY(15)C3	99	0.000000000	16.024747310 Hartree
100	RY(16)C3	100	0.000000187	3.987963341 Hartree
101	RY(17)C3	101	0.000000000	2.963284498 Hartree
102	RY(18)C3	102	0.000000108	1.649988276 Hartree
103	RY(19)C3	103	0.000000001	3.481203058 Hartree
104	RY(20)C3	104	0.000000054	3.696605675 Hartree
105	RY(21)C3	105	0.000000000	3.708331722 Hartree
106	RY(22)C3	106	0.000000011	3.416079741 Hartree
107	RY(1)Br4	107	0.001521363	0.645569359 Hartree
108	RY(2)Br4	108	0.001287993	0.695290242 Hartree
109	RY(3)Br4	109	0.000395376	1.174326299 Hartree
110	RY(4)Br4	110	0.000164589	0.544722568 Hartree
111	RY(5)Br4	111	0.000068787	1.298461462 Hartree
112	RY(6)Br4	112	0.000037284	1.581899042 Hartree
113	RY(7)Br4	113	0.000011668	0.660738400 Hartree
114	RY(8)Br4	114	0.000008166	2.486257851 Hartree
115	RY(9)Br4	115	0.000005372	1.068935916 Hartree
116	RY(10)Br4	116	0.000004160	1.753307883 Hartree
117	RY(11)Br4	117	0.000000726	6.355065711 Hartree
118	RY(12)Br4	118	0.000001507	3.105843780 Hartree
119	RY(13)Br4	119	0.000000000	284.437947905 Hartree
120	RY(14)Br4	120	0.000000010	8.128382614 Hartree
121	RY(15)Br4	121	0.000000062	3.636813014 Hartree
122	RY(16)Br4	122	0.000000001	16.109029441 Hartree
123	RY(17)Br4	123	0.000000119	6.466059749 Hartree
124	RY(18)Br4	124	0.000000000	252.518417191 Hartree
125	RY(19)Br4	125	0.000000105	4.354807564 Hartree
126	RY(20)Br4	126	0.000000000	1.402913836 Hartree
127	RY(21)Br4	127	0.000000442	5.488246344 Hartree
128	RY(22)Br4	128	0.000000090	5.525396673 Hartree
129	RY(23)Br4	129	0.000000000	273.164680579 Hartree
130	RY(24)Br4	130	0.000000342	6.097501427 Hartree
131	RY(25)Br4	131	0.000000000	6.649155191 Hartree
132	RY(26)Br4	132	0.000000000	69.592550881 Hartree
133	RY(27)Br4	133	0.000000234	3.029691434 Hartree
134	RY(28)Br4	134	0.000000000	8.720982670 Hartree
135	RY(29)Br4	135	0.000000000	985.692901980 Hartree
136	RY(30)Br4	136	0.000000000	2.007447146 Hartree
137	RY(31)Br4	137	0.000000002	17.558376408 Hartree
138	RY(32)Br4	138	0.000000000	6.056990387 Hartree
139	RY(33)Br4	139	0.000000003	6.228176694 Hartree
140	RY(34)Br4	140	0.000000026	23.178423020 Hartree
141	RY(35)Br4	141	0.000000000	8.600589189 Hartree
142	RY(1)H5	142	0.001577441	0.513829706 Hartree
143	RY(2)H5	143	0.000091827	2.489397670 Hartree
144	RY(3)H5	144	0.000055935	1.898142860 Hartree
145	RY(4)H5	145	0.000035425	2.299830605 Hartree
146	RY(5)H5	146	0.000004680	1.893399269 Hartree
147	RY(1)H6	147	0.001577441	0.513829706 Hartree
148	RY(2)H6	148	0.000091827	2.489397670 Hartree
149	RY(3)H6	149	0.000055935	1.898142860 Hartree
150	RY(4)H6	150	0.000035425	2.299830605 Hartree
151	RY(5)H6	151	0.000004680	1.893399269 Hartree
152	RY(1)H7	152	0.001554026	0.512618463 Hartree
153	RY(2)H7	153	0.000068944	2.527216299 Hartree
154	RY(3)H7	154	0.000066236	2.026205733 Hartree
155	RY(4)H7	155	0.000032633	2.212344727 Hartree
156	RY(5)H7	156	0.000010565	2.110487928 Hartree
157	RY(1)H8	157	0.001554026	0.512618463 Hartree
158	RY(2)H8	158	0.000068944	2.527216299 Hartree
159	RY(3)H8	159	0.000066236	2.026205733 Hartree
160	RY(4)H8	160	0.000032633	2.212344727 Hartree
161	RY(5)H8	161	0.000010565	2.110487928 Hartree
162	RY(1)H9	162	0.000565406	0.537621399 Hartree
163	RY(2)H9	163	0.000056971	2.187890083 Hartree
164	RY(3)H9	164	0.000013918	2.345203369 Hartree
165	RY(4)H9	165	0.000013050	1.895279137 Hartree
166	RY(5)H9	166	0.000009934	2.160140839 Hartree
167	RY(1)H10	167	0.000914626	0.537428488 Hartree
168	RY(2)H10	168	0.000072926	2.315242765 Hartree
169	RY(3)H10	169	0.000027265	2.204830013 Hartree
170	RY(4)H10	170	0.000017975	2.136186029 Hartree
171	RY(5)H10	171	0.000006524	2.020129821 Hartree
172	RY(1)H11	172	0.000914626	0.537428488 Hartree
173	RY(2)H11	173	0.000072926	2.315242765 Hartree
174	RY(3)H11	174	0.000027265	2.204830013 Hartree
175	RY(4)H11	175	0.000017975	2.136186029 Hartree
176	RY(5)H11	176	0.000006524	2.020129821 Hartree

Quote

I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726)