WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C7H7(1+)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-270.662270867 Hartree
Dipole Moment	1.6064 Debye
Server	batch (55474)
CPU time	98.9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.114394
2	C	-0.070883
3	C	-0.114394
4	C	-0.114033
5	C	0.184475
6	C	-0.114033
7	H	0.219865
8	C	-0.277207
9	H	0.251635
10	H	0.251635
11	H	0.219865
12	H	0.222642
13	H	0.232184
14	H	0.222642

Molecular Orbitals

Display Range		- / 119
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-10.44684 Hartree
2	A1	2	-10.42059 Hartree
3	A1	2	-10.41971 Hartree
4	B2	2	-10.41543 Hartree
5	A1	2	-10.41541 Hartree
6	B2	2	-10.39258 Hartree
7	A1	2	-10.39257 Hartree
8	A1	2	-1.07023 Hartree
9	A1	2	-0.99243 Hartree
10	B2	2	-0.95704 Hartree
11	A1	2	-0.88562 Hartree
12	B2	2	-0.81079 Hartree
13	A1	2	-0.78624 Hartree
14	A1	2	-0.71491 Hartree
15	B2	2	-0.68106 Hartree
16	A1	2	-0.66878 Hartree
17	B2	2	-0.62835 Hartree
18	A1	2	-0.62171 Hartree
19	B2	2	-0.60836 Hartree
20	B1	2	-0.57904 Hartree
21	A1	2	-0.55852 Hartree
22	B2	2	-0.54137 Hartree
23	B1	2	-0.48955 Hartree
24	A2	2	-0.45946 Hartree
25	B1	0	-0.32528 Hartree
26	A2	0	-0.19821 Hartree
27	B1	0	-0.17549 Hartree
28	A1	0	-0.08028 Hartree
29	A1	0	-0.05344 Hartree
30	B2	0	-0.05060 Hartree
31	B1	0	-0.04094 Hartree
32	A1	0	-0.01433 Hartree
33	B2	0	-0.00183 Hartree
34	B2	0	0.01635 Hartree
35	A1	0	0.02325 Hartree
36	A1	0	0.05687 Hartree
37	B2	0	0.11145 Hartree
38	A1	0	0.11893 Hartree
39	B2	0	0.14846 Hartree
40	A1	0	0.16913 Hartree
41	B2	0	0.26786 Hartree
42	A1	0	0.29775 Hartree
43	B1	0	0.31228 Hartree
44	A1	0	0.33580 Hartree
45	B2	0	0.34490 Hartree
46	B1	0	0.35805 Hartree
47	A1	0	0.36868 Hartree
48	A1	0	0.39049 Hartree
49	A2	0	0.40227 Hartree
50	B2	0	0.41658 Hartree
51	A1	0	0.42634 Hartree
52	B2	0	0.43102 Hartree
53	B1	0	0.44541 Hartree
54	A1	0	0.45432 Hartree
55	A2	0	0.47129 Hartree
56	B1	0	0.50484 Hartree
57	B1	0	0.57248 Hartree
58	B2	0	0.62588 Hartree
59	A1	0	0.63430 Hartree
60	A1	0	0.65098 Hartree
61	B2	0	0.66516 Hartree
62	B2	0	0.68915 Hartree
63	A1	0	0.72035 Hartree
64	A1	0	0.73132 Hartree
65	B2	0	0.74611 Hartree
66	A1	0	0.74717 Hartree
67	B2	0	0.79624 Hartree
68	A1	0	0.81028 Hartree
69	B2	0	0.88226 Hartree
70	A1	0	0.90467 Hartree
71	B2	0	0.95115 Hartree
72	A1	0	0.97275 Hartree
73	A2	0	1.03723 Hartree
74	A1	0	1.04408 Hartree
75	B1	0	1.12060 Hartree
76	B2	0	1.17005 Hartree
77	B1	0	1.22871 Hartree
78	A1	0	1.23209 Hartree
79	A2	0	1.24838 Hartree
80	B2	0	1.26135 Hartree
81	B1	0	1.28620 Hartree
82	A2	0	1.29270 Hartree
83	A2	0	1.44390 Hartree
84	A1	0	1.54323 Hartree
85	B2	0	1.56376 Hartree
86	A1	0	1.66442 Hartree
87	A1	0	1.68569 Hartree
88	B1	0	1.72113 Hartree
89	B2	0	1.75125 Hartree
90	A1	0	1.75713 Hartree
91	B2	0	1.76315 Hartree
92	A1	0	1.82914 Hartree
93	A1	0	1.86587 Hartree
94	B2	0	1.94763 Hartree
95	A2	0	1.95034 Hartree
96	A1	0	1.96931 Hartree
97	B1	0	2.00632 Hartree
98	A2	0	2.06606 Hartree
99	B2	0	2.10175 Hartree
100	B1	0	2.11173 Hartree
101	A1	0	2.16740 Hartree
102	B1	0	2.22397 Hartree
103	A1	0	2.36216 Hartree
104	B2	0	2.39149 Hartree
105	A2	0	2.42035 Hartree
106	A1	0	2.49703 Hartree
107	A1	0	2.52763 Hartree
108	B2	0	2.53586 Hartree
109	B2	0	2.60193 Hartree
110	A1	0	2.66977 Hartree
111	B2	0	2.87546 Hartree
112	A1	0	3.17767 Hartree
113	A1	0	3.85652 Hartree
114	A1	0	3.87689 Hartree
115	B2	0	3.91695 Hartree
116	A1	0	3.92851 Hartree
117	B2	0	4.11303 Hartree
118	A1	0	4.17400 Hartree
119	A1	0	4.47885 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.24518
2	C	-0.04624
3	C	-0.24518
4	C	-0.07984
5	C	-0.16991
6	C	-0.07984
7	H	0.27760
8	C	-0.06964
9	H	0.25887
10	H	0.25887
11	H	0.27760
12	H	0.28965
13	H	0.28360
14	H	0.28965

Natural Atomic Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997740	-10.392562453 Hartree
2	C1 Val(2s)	0.985542659	-0.300967144 Hartree
3	C1 Ryd(3s)	0.000568659	1.036617759 Hartree
4	C1 Ryd(4s)	0.000052530	3.851716380 Hartree
5	C1 Val(2p)	0.963603529	-0.297776301 Hartree
6	C1 Ryd(3p)	0.000404681	0.437341964 Hartree
7	C1 Val(2p)	1.179605383	-0.237029716 Hartree
8	C1 Ryd(3p)	0.005282576	0.822677294 Hartree
9	C1 Val(2p)	1.102121950	-0.209353587 Hartree
10	C1 Ryd(3p)	0.004510256	0.621385537 Hartree
11	C1 Ryd(3d)	0.000436902	1.628395607 Hartree
12	C1 Ryd(3d)	0.000399024	1.710028327 Hartree
13	C1 Ryd(3d)	0.000964811	2.151182801 Hartree
14	C1 Ryd(3d)	0.000869694	2.031193848 Hartree
15	C1 Ryd(3d)	0.000815432	2.195745526 Hartree
16	C2 Cor(1s)	1.999997870	-10.420568854 Hartree
17	C2 Val(2s)	1.005849834	-0.326611830 Hartree
18	C2 Ryd(3s)	0.000411201	0.963011586 Hartree
19	C2 Ryd(4s)	0.000057357	3.919431645 Hartree
20	C2 Val(2p)	0.761447468	-0.302267295 Hartree
21	C2 Ryd(3p)	0.000160780	0.432017780 Hartree
22	C2 Val(2p)	1.045613129	-0.198056635 Hartree
23	C2 Ryd(3p)	0.003115138	0.522937415 Hartree
24	C2 Val(2p)	1.219988960	-0.255698958 Hartree
25	C2 Ryd(3p)	0.005799498	0.918056118 Hartree
26	C2 Ryd(3d)	0.000584662	1.724751012 Hartree
27	C2 Ryd(3d)	0.000423730	1.569543441 Hartree
28	C2 Ryd(3d)	0.000862466	2.148187634 Hartree
29	C2 Ryd(3d)	0.000676978	2.147012735 Hartree
30	C2 Ryd(3d)	0.001254415	2.010436940 Hartree
31	C3 Cor(1s)	1.999997740	-10.392562453 Hartree
32	C3 Val(2s)	0.985542659	-0.300967144 Hartree
33	C3 Ryd(3s)	0.000568659	1.036617759 Hartree
34	C3 Ryd(4s)	0.000052530	3.851716380 Hartree
35	C3 Val(2p)	0.963603529	-0.297776301 Hartree
36	C3 Ryd(3p)	0.000404681	0.437341964 Hartree
37	C3 Val(2p)	1.179605383	-0.237029716 Hartree
38	C3 Ryd(3p)	0.005282576	0.822677294 Hartree
39	C3 Val(2p)	1.102121950	-0.209353587 Hartree
40	C3 Ryd(3p)	0.004510256	0.621385537 Hartree
41	C3 Ryd(3d)	0.000436902	1.628395607 Hartree
42	C3 Ryd(3d)	0.000399024	1.710028327 Hartree
43	C3 Ryd(3d)	0.000964811	2.151182801 Hartree
44	C3 Ryd(3d)	0.000869694	2.031193848 Hartree
45	C3 Ryd(3d)	0.000815432	2.195745526 Hartree
46	C4 Cor(1s)	1.999997797	-10.415409743 Hartree
47	C4 Val(2s)	0.984987956	-0.310932894 Hartree
48	C4 Ryd(3s)	0.000542946	0.993268287 Hartree
49	C4 Ryd(4s)	0.000060862	3.921225733 Hartree
50	C4 Val(2p)	0.832829100	-0.305470145 Hartree
51	C4 Ryd(3p)	0.000431626	0.428318201 Hartree
52	C4 Val(2p)	1.147383398	-0.239843807 Hartree
53	C4 Ryd(3p)	0.004483754	0.818507882 Hartree
54	C4 Val(2p)	1.101510278	-0.217150621 Hartree
55	C4 Ryd(3p)	0.003997897	0.642792190 Hartree
56	C4 Ryd(3d)	0.000272777	1.611915516 Hartree
57	C4 Ryd(3d)	0.000638655	1.699481178 Hartree
58	C4 Ryd(3d)	0.001083189	2.139449565 Hartree
59	C4 Ryd(3d)	0.000855193	2.021144939 Hartree
60	C4 Ryd(3d)	0.000759638	2.212413526 Hartree
61	C5 Cor(1s)	1.999998065	-10.419672085 Hartree
62	C5 Val(2s)	0.915179487	-0.296319365 Hartree
63	C5 Ryd(3s)	0.000452295	0.860839616 Hartree
64	C5 Ryd(4s)	0.000077508	3.999214864 Hartree
65	C5 Val(2p)	1.025957188	-0.319072506 Hartree
66	C5 Ryd(3p)	0.000212714	0.485433044 Hartree
67	C5 Val(2p)	1.102176941	-0.241107195 Hartree
68	C5 Ryd(3p)	0.003259656	0.890090783 Hartree
69	C5 Val(2p)	1.114174640	-0.248386915 Hartree
70	C5 Ryd(3p)	0.005189428	0.903300961 Hartree
71	C5 Ryd(3d)	0.000618859	1.686974395 Hartree
72	C5 Ryd(3d)	0.000383093	1.717621660 Hartree
73	C5 Ryd(3d)	0.000815840	2.244495101 Hartree
74	C5 Ryd(3d)	0.000614552	2.089509527 Hartree
75	C5 Ryd(3d)	0.000804023	2.236116469 Hartree
76	C6 Cor(1s)	1.999997797	-10.415409743 Hartree
77	C6 Val(2s)	0.984987956	-0.310932894 Hartree
78	C6 Ryd(3s)	0.000542946	0.993268287 Hartree
79	C6 Ryd(4s)	0.000060862	3.921225733 Hartree
80	C6 Val(2p)	0.832829100	-0.305470145 Hartree
81	C6 Ryd(3p)	0.000431626	0.428318201 Hartree
82	C6 Val(2p)	1.147383398	-0.239843807 Hartree
83	C6 Ryd(3p)	0.004483754	0.818507882 Hartree
84	C6 Val(2p)	1.101510278	-0.217150621 Hartree
85	C6 Ryd(3p)	0.003997897	0.642792190 Hartree
86	C6 Ryd(3d)	0.000272777	1.611915516 Hartree
87	C6 Ryd(3d)	0.000638655	1.699481178 Hartree
88	C6 Ryd(3d)	0.001083189	2.139449565 Hartree
89	C6 Ryd(3d)	0.000855193	2.021144939 Hartree
90	C6 Ryd(3d)	0.000759638	2.212413526 Hartree
91	H7 Val(1s)	0.721674286	-0.068553196 Hartree
92	H7 Ryd(2s)	0.000730219	0.410821170 Hartree
93	C8 Cor(1s)	1.999997695	-10.446815326 Hartree
94	C8 Val(2s)	1.102023421	-0.393939053 Hartree
95	C8 Ryd(3s)	0.000286007	1.264519888 Hartree
96	C8 Ryd(4s)	0.000038494	3.408814599 Hartree
97	C8 Val(2p)	0.611046790	-0.328784076 Hartree
98	C8 Ryd(3p)	0.000415023	0.365722177 Hartree
99	C8 Val(2p)	1.246739152	-0.285199137 Hartree
100	C8 Ryd(3p)	0.004486859	0.783160983 Hartree
101	C8 Val(2p)	1.098781615	-0.229707008 Hartree
102	C8 Ryd(3p)	0.001616272	0.349454845 Hartree
103	C8 Ryd(3d)	0.000020779	1.439767399 Hartree
104	C8 Ryd(3d)	0.000696325	1.660066943 Hartree
105	C8 Ryd(3d)	0.001404373	2.052210985 Hartree
106	C8 Ryd(3d)	0.001175559	1.799197019 Hartree
107	C8 Ryd(3d)	0.000915241	2.098333522 Hartree
108	H9 Val(1s)	0.740583784	-0.096491766 Hartree
109	H9 Ryd(2s)	0.000544995	0.434110199 Hartree
110	H10 Val(1s)	0.740583784	-0.096491766 Hartree
111	H10 Ryd(2s)	0.000544995	0.434110199 Hartree
112	H11 Val(1s)	0.721674286	-0.068553196 Hartree
113	H11 Ryd(2s)	0.000730219	0.410821170 Hartree
114	H12 Val(1s)	0.709816374	-0.044480733 Hartree
115	H12 Ryd(2s)	0.000537610	0.416092938 Hartree
116	H13 Val(1s)	0.715857610	-0.056519005 Hartree
117	H13 Ryd(2s)	0.000544688	0.413134473 Hartree
118	H14 Val(1s)	0.709816374	-0.044480733 Hartree
119	H14 Ryd(2s)	0.000537610	0.416092938 Hartree

Natural Hybrid Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997740	-10.392562453 Hartree
2	CR(1)C2 s(100.00%)	1.999997870	-10.420568854 Hartree
3	CR(1)C3 s(100.00%)	1.999997740	-10.392562453 Hartree
4	CR(1)C4 s(100.00%)	1.999997797	-10.415409743 Hartree
5	CR(1)C5 s(100.00%)	1.999998065	-10.419672085 Hartree
6	CR(1)C6 s(100.00%)	1.999997797	-10.415409743 Hartree
7	CR(1)C8 s(100.00%)	1.999997695	-10.446815326 Hartree
8	BD(1)C1(C2) 1s(33.78%)p1.96(66.15%)d0.00(0.07%)	0.998309549	-0.215792331 Hartree
9	BD(1)C2(C1) 2s(35.16%)p1.84(64.77%)d0.00(0.07%)	0.999527301	-0.219080994 Hartree
10	BD(1)C1(C6) 1s(35.40%)p1.82(64.53%)d0.00(0.07%)	0.991286990	-0.194958185 Hartree
11	BD(1)C6(C1) 6s(36.51%)p1.74(63.43%)d0.00(0.07%)	1.004088835	-0.201349815 Hartree
12	BD(2)C1(C6) 1s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.964293669	-0.298137063 Hartree
13	BD(2)C6(C1) 6s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.833196903	-0.304861976 Hartree
14	BD(1)C1(H14) 1s(30.75%)p2.25(69.18%)d0.00(0.07%)	1.283439423	-0.318067376 Hartree
15	BD(1)H14(C1) 14s(100.00%)	0.709814695	-0.043653650 Hartree
16	BD(1)C2(C3) 2s(35.16%)p1.84(64.77%)d0.00(0.07%)	0.999527301	-0.219080994 Hartree
17	BD(1)C3(C2) 3s(33.78%)p1.96(66.15%)d0.00(0.07%)	0.998309549	-0.215792331 Hartree
18	BD(1)C2(H13) 2s(29.59%)p2.38(70.33%)d0.00(0.08%)	1.277489381	-0.325648702 Hartree
19	BD(1)H13(C2) 13s(100.00%)	0.715856038	-0.055720816 Hartree
20	BD(1)C3(C4) 3s(35.40%)p1.82(64.53%)d0.00(0.07%)	0.991286990	-0.194958185 Hartree
21	BD(1)C4(C3) 4s(36.51%)p1.74(63.43%)d0.00(0.07%)	1.004088835	-0.201349815 Hartree
22	BD(2)C3(C4) 3s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.964293669	-0.298137063 Hartree
23	BD(2)C4(C3) 4s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.833196903	-0.304861976 Hartree
24	BD(1)C3(H12) 3s(30.75%)p2.25(69.18%)d0.00(0.07%)	1.283439423	-0.318067376 Hartree
25	BD(1)H12(C3) 12s(100.00%)	0.709814695	-0.043653650 Hartree
26	BD(1)C4(C5) 4s(33.09%)p2.02(66.84%)d0.00(0.07%)	0.962874825	-0.220177598 Hartree
27	BD(1)C5(C4) 5s(32.71%)p2.06(67.24%)d0.00(0.05%)	1.040555181	-0.261284919 Hartree
28	BD(1)C4(H11) 4s(30.30%)p2.30(69.63%)d0.00(0.07%)	1.271701916	-0.330180997 Hartree
29	BD(1)H11(C4) 11s(100.00%)	0.721672155	-0.067639167 Hartree
30	BD(1)C5(C6) 5s(32.71%)p2.06(67.24%)d0.00(0.05%)	1.040555181	-0.261284919 Hartree
31	BD(1)C6(C5) 6s(33.09%)p2.02(66.84%)d0.00(0.07%)	0.962874825	-0.220177598 Hartree
32	BD(1)C5(C8) 5s(34.47%)p1.90(65.48%)d0.00(0.05%)	1.052637960	-0.256608710 Hartree
33	BD(1)C8(C5) 8s(38.55%)p1.59(61.36%)d0.00(0.09%)	0.947382594	-0.198881641 Hartree
34	BD(2)C5(C8) 5s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.026186640	-0.319850973 Hartree
35	BD(2)C8(C5) 8s(0.00%)p1.00(99.88%)d0.00(0.12%)	0.611880446	-0.327813754 Hartree
36	BD(1)C6(H7) 6s(30.30%)p2.30(69.63%)d0.00(0.07%)	1.271701916	-0.330180997 Hartree
37	BD(1)H7(C6) 7s(100.00%)	0.721672155	-0.067639167 Hartree
38	BD(1)C8(H9) 8s(30.68%)p2.26(69.22%)d0.00(0.09%)	1.252804177	-0.344056266 Hartree
39	BD(1)H9(C8) 9s(100.00%)	0.740582502	-0.095762857 Hartree
40	BD(1)C8(H10) 8s(30.68%)p2.26(69.22%)d0.00(0.09%)	1.252804177	-0.344056266 Hartree
41	BD(1)H10(C8) 10s(100.00%)	0.740582502	-0.095762857 Hartree
42	RY(1)C1 s(0.05%)p99.99(92.48%)d99.99(7.47%)	0.761902421	-0.302134433 Hartree
43	RY(2)C1 s(0.03%)p99.99(98.76%)d42.28(1.21%)	0.004741872	1.069352512 Hartree
44	RY(3)C1 s(0.00%)p1.00(35.03%)d1.85(64.97%)	0.002291755	0.537474856 Hartree
45	RY(4)C1 s(0.00%)p1.00(55.46%)d0.80(44.54%)	0.000305798	1.254736189 Hartree
46	RY(5)C1 s(35.28%)p0.02(0.88%)d1.81(63.84%)	0.000244669	0.999352432 Hartree
47	RY(6)C1 s(64.42%)p0.01(0.56%)d0.54(35.03%)	0.000144826	1.701953001 Hartree
48	RY(7)C1 s(92.25%)p0.00(0.31%)d0.08(7.44%)	0.000078397	1.715919872 Hartree
49	RY(8)C1 s(6.28%)p1.09(6.86%)d13.83(86.86%)	0.000037355	3.490367403 Hartree
50	RY(9)C1 s(1.77%)p0.17(0.29%)d55.48(97.94%)	0.000003177	2.051658729 Hartree
51	RY(10)C1 s(0.00%)p1.00(9.57%)d9.45(90.43%)	0.000000605	2.125260215 Hartree
52	RY(1)C2 s(0.30%)p99.99(92.07%)d25.83(7.64%)	0.000000000	1.522038039 Hartree
53	RY(2)C2 s(0.00%)p1.00(98.01%)d0.02(1.99%)	0.004995463	1.071898021 Hartree
54	RY(3)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.001799060	0.564098993 Hartree
55	RY(4)C2 s(0.00%)p1.00(2.06%)d47.57(97.94%)	0.000584662	1.724751012 Hartree
56	RY(5)C2 s(92.69%)p0.00(0.03%)d0.08(7.27%)	0.000136691	2.094982535 Hartree
57	RY(6)C2 s(0.00%)p1.00(83.99%)d0.19(16.01%)	0.000134634	1.344409372 Hartree
58	RY(7)C2 s(80.69%)p0.02(1.73%)d0.22(17.58%)	0.000129557	0.573809174 Hartree
59	RY(8)C2 s(21.99%)p0.27(5.97%)d3.28(72.04%)	0.000016653	3.066271096 Hartree
60	RY(9)C2 s(0.00%)p1.00(16.07%)d5.22(83.93%)	0.000002272	2.361538530 Hartree
61	RY(10)C2 s(4.42%)p0.06(0.25%)d21.59(95.34%)	0.000000000	1.427619185 Hartree
62	RY(1)C3 s(0.05%)p99.99(92.48%)d99.99(7.47%)	0.000000222	2.109318795 Hartree
63	RY(2)C3 s(0.03%)p99.99(98.76%)d42.28(1.21%)	0.004741872	1.069352512 Hartree
64	RY(3)C3 s(0.00%)p1.00(35.03%)d1.85(64.97%)	0.002291755	0.537474856 Hartree
65	RY(4)C3 s(0.00%)p1.00(55.46%)d0.80(44.54%)	0.000305798	1.254736189 Hartree
66	RY(5)C3 s(35.28%)p0.02(0.88%)d1.81(63.84%)	0.000244669	0.999352432 Hartree
67	RY(6)C3 s(64.42%)p0.01(0.56%)d0.54(35.03%)	0.000144826	1.701953000 Hartree
68	RY(7)C3 s(92.25%)p0.00(0.31%)d0.08(7.44%)	0.000078397	1.715919871 Hartree
69	RY(8)C3 s(6.28%)p1.09(6.86%)d13.83(86.86%)	0.000037355	3.490367406 Hartree
70	RY(9)C3 s(1.77%)p0.17(0.29%)d55.48(97.94%)	0.000003177	2.051658729 Hartree
71	RY(10)C3 s(0.00%)p1.00(9.57%)d9.45(90.43%)	0.000000605	2.125260215 Hartree
72	RY(1)C4 s(0.51%)p99.99(91.67%)d15.44(7.82%)	0.000000000	1.522038039 Hartree
73	RY(2)C4 s(2.15%)p43.69(94.01%)d1.79(3.84%)	0.004574115	1.052516645 Hartree
74	RY(3)C4 s(0.00%)p1.00(39.22%)d1.55(60.78%)	0.002178436	0.630408487 Hartree
75	RY(4)C4 s(0.00%)p1.00(48.75%)d1.05(51.25%)	0.000749078	1.214231159 Hartree
76	RY(5)C4 s(84.84%)p0.05(4.32%)d0.13(10.84%)	0.000226178	1.035805897 Hartree
77	RY(6)C4 s(21.84%)p0.09(1.98%)d3.49(76.18%)	0.000144909	1.047444479 Hartree
78	RY(7)C4 s(84.42%)p0.02(1.34%)d0.17(14.25%)	0.000084106	2.340985845 Hartree
79	RY(8)C4 s(4.18%)p1.62(6.75%)d21.31(89.07%)	0.000012906	3.452055293 Hartree
80	RY(9)C4 s(0.00%)p1.00(12.09%)d7.27(87.91%)	0.000004406	2.095601363 Hartree
81	RY(10)C4 s(2.16%)p0.02(0.05%)d45.20(97.79%)	0.000000000	1.489069669 Hartree
82	RY(1)C5 s(2.08%)p44.47(92.63%)d2.54(5.28%)	0.000000658	2.113571098 Hartree
83	RY(2)C5 s(0.00%)p1.00(90.19%)d0.11(9.81%)	0.004935113	1.032708994 Hartree
84	RY(3)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.003557259	1.080232512 Hartree
85	RY(4)C5 s(0.00%)p1.00(35.11%)d1.85(64.89%)	0.000618859	1.686974395 Hartree
86	RY(5)C5 s(96.44%)p0.02(2.03%)d0.02(1.53%)	0.000366355	1.286707693 Hartree
87	RY(6)C5 s(38.70%)p0.09(3.51%)d1.49(57.79%)	0.000210250	0.938259490 Hartree
88	RY(7)C5 s(0.00%)p1.00(9.85%)d9.15(90.15%)	0.000174789	2.791598114 Hartree
89	RY(8)C5 s(61.27%)p0.03(1.79%)d0.60(36.94%)	0.000108452	2.051172652 Hartree
90	RY(9)C5 s(1.61%)p0.02(0.04%)d61.03(98.35%)	0.000009985	3.227516333 Hartree
91	RY(10)C5 s(0.00%)p1.00(64.91%)d0.54(35.09%)	0.000000198	2.095444298 Hartree
92	RY(1)C6 s(0.51%)p99.99(91.67%)d15.44(7.82%)	0.000000000	0.917125479 Hartree
93	RY(2)C6 s(2.15%)p43.69(94.01%)d1.79(3.84%)	0.004574115	1.052516645 Hartree
94	RY(3)C6 s(0.00%)p1.00(39.22%)d1.55(60.78%)	0.002178436	0.630408487 Hartree
95	RY(4)C6 s(0.00%)p1.00(48.75%)d1.05(51.25%)	0.000749078	1.214231159 Hartree
96	RY(5)C6 s(84.84%)p0.05(4.32%)d0.13(10.84%)	0.000226178	1.035805897 Hartree
97	RY(6)C6 s(21.84%)p0.09(1.98%)d3.49(76.18%)	0.000144909	1.047444479 Hartree
98	RY(7)C6 s(84.42%)p0.02(1.34%)d0.17(14.25%)	0.000084106	2.340985845 Hartree
99	RY(8)C6 s(4.18%)p1.62(6.75%)d21.31(89.07%)	0.000012906	3.452055294 Hartree
100	RY(9)C6 s(0.00%)p1.00(12.09%)d7.27(87.91%)	0.000004406	2.095601362 Hartree
101	RY(10)C6 s(2.16%)p0.02(0.05%)d45.20(97.79%)	0.000000000	1.489069669 Hartree
102	RY(1)H7 s(100.00%)	0.000000658	2.113571098 Hartree
103	RY(1)C8 s(0.00%)p1.00(93.05%)d0.07(6.95%)	0.000732350	0.409907141 Hartree
104	RY(2)C8 s(0.00%)p1.00(96.98%)d0.03(3.02%)	0.004197210	0.933885669 Hartree
105	RY(3)C8 s(19.48%)p4.08(79.43%)d0.06(1.08%)	0.000277691	0.390039881 Hartree
106	RY(4)C8 s(57.08%)p0.12(6.78%)d0.63(36.14%)	0.000197641	0.454824751 Hartree
107	RY(5)C8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000069577	1.959414485 Hartree
108	RY(6)C8 s(77.86%)p0.17(13.32%)d0.11(8.82%)	0.000020779	1.439767399 Hartree
109	RY(7)C8 s(0.00%)p1.00(7.04%)d13.20(92.96%)	0.000007074	2.107176979 Hartree
110	RY(8)C8 s(37.87%)p0.01(0.33%)d1.63(61.80%)	0.000001846	1.896494471 Hartree
111	RY(9)C8 s(0.00%)p1.00(3.13%)d30.91(96.87%)	0.000002105	2.406518244 Hartree
112	RY(10)C8 s(7.79%)p0.03(0.24%)d11.81(91.97%)	0.000000000	1.634778918 Hartree
113	RY(1)H9 s(100.00%)	0.000000592	1.975526220 Hartree
114	RY(1)H10 s(100.00%)	0.000546277	0.433381290 Hartree
115	RY(1)H11 s(100.00%)	0.000546277	0.433381290 Hartree
116	RY(1)H12 s(100.00%)	0.000732350	0.409907141 Hartree
117	RY(1)H13 s(100.00%)	0.000539289	0.415265856 Hartree
118	RY(1)H14 s(100.00%)	0.000546259	0.412336284 Hartree
119		0.000539289	0.415265856 Hartree

Natural Bond Orbitals

Display Range		- / 119
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	781	1.999997740	-10.392562453 Hartree
2	CR(1)C2	782	1.999997870	-10.420568854 Hartree
3	CR(1)C3	783	1.999997740	-10.392562453 Hartree
4	CR(1)C4	784	1.999997797	-10.415409743 Hartree
5	CR(1)C5	785	1.999998065	-10.419672085 Hartree
6	CR(1)C6	786	1.999997797	-10.415409743 Hartree
7	CR(1)C8	787	1.999997695	-10.446815326 Hartree
8	BD(1)C1-C2	788, 789	1.983776875	-0.788327303 Hartree
9	BD(1)C1-C6	790, 791	1.983621946	-0.801087929 Hartree
10	BD(2)C1-C6	792, 793	1.643756301	-0.448231939 Hartree
11	BD(1)C1-H14	794, 795	1.981534076	-0.670230149 Hartree
12	BD(1)C2-C3	796, 797	1.983776875	-0.788327303 Hartree
13	BD(1)C2-H13	798, 799	1.983676399	-0.681173548 Hartree
14	BD(1)C3-C4	800, 801	1.983621946	-0.801087929 Hartree
15	BD(2)C3-C4	802, 803	1.643756301	-0.448231939 Hartree
16	BD(1)C3-H12	804, 805	1.981534076	-0.670230149 Hartree
17	BD(1)C4-C5	806, 807	1.977513294	-0.783002163 Hartree
18	BD(1)C4-H11	808, 809	1.982650706	-0.686445734 Hartree
19	BD(1)C5-C6	810, 811	1.977513294	-0.783002163 Hartree
20	BD(1)C5-C8	812, 813	1.987807996	-0.835663052 Hartree
21	BD(2)C5-C8	814, 815	1.602940751	-0.466667234 Hartree
22	BD(1)C6-H7	816, 817	1.982650706	-0.686445734 Hartree
23	BD(1)C8-H9	818, 819	1.988694411	-0.710328746 Hartree
24	BD(1)C8-H10	820, 821	1.988694411	-0.710328746 Hartree
25	LV(1)C2	820, 821	0.761902421	-0.302134433 Hartree
26	BD*(1)C1-C2		0.014059975	0.353453978 Hartree
27	BD*(1)C1-C6		0.011753879	0.404779929 Hartree
28	BD*(2)C1-C6		0.153734271	-0.154767100 Hartree
29	BD*(1)C1-H14		0.011720042	0.308509122 Hartree
30	BD*(1)C2-C3		0.014059975	0.353453978 Hartree
31	BD*(1)C2-H13		0.009669020	0.299804030 Hartree
32	BD*(1)C3-C4		0.011753879	0.404779929 Hartree
33	BD*(2)C3-C4		0.153734271	-0.154767100 Hartree
34	BD*(1)C3-H12		0.011720042	0.308509122 Hartree
35	BD*(1)C4-C5		0.025916712	0.301539646 Hartree
36	BD*(1)C4-H11		0.010723365	0.288625571 Hartree
37	BD*(1)C5-C6		0.025916712	0.301539646 Hartree
38	BD*(1)C5-C8		0.012212557	0.380172700 Hartree
39	BD*(2)C5-C8		0.035126335	-0.180997493 Hartree
40	BD*(1)C6-H7		0.010723365	0.288625571 Hartree
41	BD*(1)C8-H9		0.004692269	0.270509623 Hartree
42	BD*(1)C8-H10		0.004692269	0.270509623 Hartree
43	RY(1)C1	822	0.004741872	1.069352512 Hartree
44	RY(2)C1	823	0.002291755	0.537474856 Hartree
45	RY(3)C1	824	0.000305798	1.254736189 Hartree
46	RY(4)C1	825	0.000244669	0.999352432 Hartree
47	RY(5)C1	826	0.000144826	1.701953001 Hartree
48	RY(6)C1	827	0.000078397	1.715919872 Hartree
49	RY(7)C1	828	0.000037355	3.490367403 Hartree
50	RY(8)C1	829	0.000003177	2.051658729 Hartree
51	RY(9)C1	830	0.000000605	2.125260215 Hartree
52	RY(10)C1	831	0.000000000	1.522038039 Hartree
53	RY(1)C2	832	0.004995463	1.071898021 Hartree
54	RY(2)C2	833	0.001799060	0.564098993 Hartree
55	RY(3)C2	834	0.000584662	1.724751012 Hartree
56	RY(4)C2	835	0.000136691	2.094982535 Hartree
57	RY(5)C2	836	0.000134634	1.344409372 Hartree
58	RY(6)C2	837	0.000129557	0.573809174 Hartree
59	RY(7)C2	838	0.000016653	3.066271096 Hartree
60	RY(8)C2	839	0.000002272	2.361538530 Hartree
61	RY(9)C2	840	0.000000000	1.427619185 Hartree
62	RY(10)C2	841	0.000000222	2.109318795 Hartree
63	RY(1)C3	842	0.004741872	1.069352512 Hartree
64	RY(2)C3	843	0.002291755	0.537474856 Hartree
65	RY(3)C3	844	0.000305798	1.254736189 Hartree
66	RY(4)C3	845	0.000244669	0.999352432 Hartree
67	RY(5)C3	846	0.000144826	1.701953000 Hartree
68	RY(6)C3	847	0.000078397	1.715919871 Hartree
69	RY(7)C3	848	0.000037355	3.490367406 Hartree
70	RY(8)C3	849	0.000003177	2.051658729 Hartree
71	RY(9)C3	850	0.000000605	2.125260215 Hartree
72	RY(10)C3	851	0.000000000	1.522038039 Hartree
73	RY(1)C4	852	0.004574115	1.052516645 Hartree
74	RY(2)C4	853	0.002178436	0.630408487 Hartree
75	RY(3)C4	854	0.000749078	1.214231159 Hartree
76	RY(4)C4	855	0.000226178	1.035805897 Hartree
77	RY(5)C4	856	0.000144909	1.047444479 Hartree
78	RY(6)C4	857	0.000084106	2.340985845 Hartree
79	RY(7)C4	858	0.000012906	3.452055293 Hartree
80	RY(8)C4	859	0.000004406	2.095601363 Hartree
81	RY(9)C4	860	0.000000000	1.489069669 Hartree
82	RY(10)C4	861	0.000000658	2.113571098 Hartree
83	RY(1)C5	862	0.004935113	1.032708994 Hartree
84	RY(2)C5	863	0.003557259	1.080232512 Hartree
85	RY(3)C5	864	0.000618859	1.686974395 Hartree
86	RY(4)C5	865	0.000366355	1.286707693 Hartree
87	RY(5)C5	866	0.000210250	0.938259490 Hartree
88	RY(6)C5	867	0.000174789	2.791598114 Hartree
89	RY(7)C5	868	0.000108452	2.051172652 Hartree
90	RY(8)C5	869	0.000009985	3.227516333 Hartree
91	RY(9)C5	870	0.000000198	2.095444298 Hartree
92	RY(10)C5	871	0.000000000	0.917125479 Hartree
93	RY(1)C6	872	0.004574115	1.052516645 Hartree
94	RY(2)C6	873	0.002178436	0.630408487 Hartree
95	RY(3)C6	874	0.000749078	1.214231159 Hartree
96	RY(4)C6	875	0.000226178	1.035805897 Hartree
97	RY(5)C6	876	0.000144909	1.047444479 Hartree
98	RY(6)C6	877	0.000084106	2.340985845 Hartree
99	RY(7)C6	878	0.000012906	3.452055294 Hartree
100	RY(8)C6	879	0.000004406	2.095601362 Hartree
101	RY(9)C6	880	0.000000000	1.489069669 Hartree
102	RY(10)C6	881	0.000000658	2.113571098 Hartree
103	RY(1)H7	882	0.000732350	0.409907141 Hartree
104	RY(1)C8	883	0.004197210	0.933885669 Hartree
105	RY(2)C8	884	0.000277691	0.390039881 Hartree
106	RY(3)C8	885	0.000197641	0.454824751 Hartree
107	RY(4)C8	886	0.000069577	1.959414485 Hartree
108	RY(5)C8	887	0.000020779	1.439767399 Hartree
109	RY(6)C8	888	0.000007074	2.107176979 Hartree
110	RY(7)C8	889	0.000001846	1.896494471 Hartree
111	RY(8)C8	890	0.000002105	2.406518244 Hartree
112	RY(9)C8	891	0.000000000	1.634778918 Hartree
113	RY(10)C8	892	0.000000592	1.975526220 Hartree
114	RY(1)H9	893	0.000546277	0.433381290 Hartree
115	RY(1)H10	894	0.000546277	0.433381290 Hartree
116	RY(1)H11	895	0.000732350	0.409907141 Hartree
117	RY(1)H12	896	0.000539289	0.415265856 Hartree
118	RY(1)H13	897	0.000546259	0.412336284 Hartree
119	RY(1)H14	898	0.000539289	0.415265856 Hartree

Quote