WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C7H10
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-272.703383863 Hartree
Dipole Moment	0.1932 Debye
Server	default (2770057)
CPU time	41.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.9684734	0.16573043342
b	2.7962143	0.09327166930
c	2.0788027	0.06934139417

Display Range		- / 125
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18265 Hartree
2	-	2	-10.18250 Hartree
3	-	2	-10.17990 Hartree
4	-	2	-10.17906 Hartree
5	-	2	-10.17642 Hartree
6	-	2	-10.17425 Hartree
7	-	2	-10.17424 Hartree
8	-	2	-0.86340 Hartree
9	-	2	-0.77291 Hartree
10	-	2	-0.70370 Hartree
11	-	2	-0.64052 Hartree
12	-	2	-0.58962 Hartree
13	-	2	-0.56507 Hartree
14	-	2	-0.49875 Hartree
15	-	2	-0.49578 Hartree
16	-	2	-0.46460 Hartree
17	-	2	-0.43494 Hartree
18	-	2	-0.40111 Hartree
19	-	2	-0.39065 Hartree
20	-	2	-0.33918 Hartree
21	-	2	-0.33553 Hartree
22	-	2	-0.32773 Hartree
23	-	2	-0.31883 Hartree
24	-	2	-0.29864 Hartree
25	-	2	-0.29280 Hartree
26	-	2	-0.23809 Hartree
27	-	0	0.02344 Hartree
28	-	0	0.09425 Hartree
29	-	0	0.10563 Hartree
30	-	0	0.14067 Hartree
31	-	0	0.14830 Hartree
32	-	0	0.15867 Hartree
33	-	0	0.16044 Hartree
34	-	0	0.17437 Hartree
35	-	0	0.17720 Hartree
36	-	0	0.17985 Hartree
37	-	0	0.19584 Hartree
38	-	0	0.20089 Hartree
39	-	0	0.20943 Hartree
40	-	0	0.24375 Hartree
41	-	0	0.25932 Hartree
42	-	0	0.28244 Hartree
43	-	0	0.30918 Hartree
44	-	0	0.33770 Hartree
45	-	0	0.46337 Hartree
46	-	0	0.50470 Hartree
47	-	0	0.52343 Hartree
48	-	0	0.54114 Hartree
49	-	0	0.55074 Hartree
50	-	0	0.56238 Hartree
51	-	0	0.59799 Hartree
52	-	0	0.61799 Hartree
53	-	0	0.62378 Hartree
54	-	0	0.64099 Hartree
55	-	0	0.64365 Hartree
56	-	0	0.65924 Hartree
57	-	0	0.66607 Hartree
58	-	0	0.67880 Hartree
59	-	0	0.72960 Hartree
60	-	0	0.75186 Hartree
61	-	0	0.75906 Hartree
62	-	0	0.81390 Hartree
63	-	0	0.82757 Hartree
64	-	0	0.84864 Hartree
65	-	0	0.85572 Hartree
66	-	0	0.86619 Hartree
67	-	0	0.89126 Hartree
68	-	0	0.89161 Hartree
69	-	0	0.89489 Hartree
70	-	0	0.91676 Hartree
71	-	0	0.91684 Hartree
72	-	0	0.95230 Hartree
73	-	0	0.95272 Hartree
74	-	0	0.96996 Hartree
75	-	0	1.03255 Hartree
76	-	0	1.08483 Hartree
77	-	0	1.09463 Hartree
78	-	0	1.18310 Hartree
79	-	0	1.24971 Hartree
80	-	0	1.30694 Hartree
81	-	0	1.44547 Hartree
82	-	0	1.50260 Hartree
83	-	0	1.55148 Hartree
84	-	0	1.56641 Hartree
85	-	0	1.63321 Hartree
86	-	0	1.65618 Hartree
87	-	0	1.69885 Hartree
88	-	0	1.72191 Hartree
89	-	0	1.79052 Hartree
90	-	0	1.81063 Hartree
91	-	0	1.83615 Hartree
92	-	0	1.87140 Hartree
93	-	0	1.95493 Hartree
94	-	0	1.98531 Hartree
95	-	0	2.02139 Hartree
96	-	0	2.04059 Hartree
97	-	0	2.05809 Hartree
98	-	0	2.07193 Hartree
99	-	0	2.08310 Hartree
100	-	0	2.10383 Hartree
101	-	0	2.18719 Hartree
102	-	0	2.24834 Hartree
103	-	0	2.27106 Hartree
104	-	0	2.32641 Hartree
105	-	0	2.33780 Hartree
106	-	0	2.37788 Hartree
107	-	0	2.40311 Hartree
108	-	0	2.44051 Hartree
109	-	0	2.45433 Hartree
110	-	0	2.51508 Hartree
111	-	0	2.56399 Hartree
112	-	0	2.63204 Hartree
113	-	0	2.64131 Hartree
114	-	0	2.66036 Hartree
115	-	0	2.67235 Hartree
116	-	0	2.82615 Hartree
117	-	0	2.89331 Hartree
118	-	0	2.94205 Hartree
119	-	0	4.10650 Hartree
120	-	0	4.21652 Hartree
121	-	0	4.25414 Hartree
122	-	0	4.38461 Hartree
123	-	0	4.46607 Hartree
124	-	0	4.57980 Hartree
125	-	0	4.77892 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.26091
2	C	-0.20626
3	C	-0.20626
4	C	-0.26091
5	C	-0.46906
6	C	-0.45123
7	C	-0.46906
8	H	0.23197
9	H	0.23893
10	H	0.22590
11	H	0.23672
12	H	0.23893
13	H	0.23197
14	H	0.23989
15	H	0.21974
16	H	0.21974
17	H	0.23989

Display Range		- / 125
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999216804	-10.046511396 Hartree
2	C1 Val(2S)	0.994233588	-0.206247576 Hartree
3	C1 Ryd(3S)	0.001028369	1.617573535 Hartree
4	C1 Ryd(4S)	0.000023278	4.293517455 Hartree
5	C1 Val(2p)	1.173388004	-0.063080054 Hartree
6	C1 Ryd(3p)	0.003376732	0.944740227 Hartree
7	C1 Val(2p)	1.034736289	-0.057489671 Hartree
8	C1 Ryd(3p)	0.001945127	0.696825066 Hartree
9	C1 Val(2p)	1.044815877	-0.064372719 Hartree
10	C1 Ryd(3p)	0.003781203	0.738365270 Hartree
11	C1 Ryd(3d)	0.000803541	2.243751652 Hartree
12	C1 Ryd(3d)	0.000714409	2.059531602 Hartree
13	C1 Ryd(3d)	0.000739766	2.037452120 Hartree
14	C1 Ryd(3d)	0.001130015	2.169384819 Hartree
15	C1 Ryd(3d)	0.000974844	2.271290149 Hartree
16	C2 Cor(1S)	1.998967588	-10.036405762 Hartree
17	C2 Val(2S)	0.993559832	-0.174282926 Hartree
18	C2 Ryd(3S)	0.000768864	1.071958653 Hartree
19	C2 Ryd(4S)	0.000035913	4.258090616 Hartree
20	C2 Val(2p)	1.008255890	-0.077141027 Hartree
21	C2 Ryd(3p)	0.002634526	0.687596537 Hartree
22	C2 Val(2p)	1.059311413	-0.047345075 Hartree
23	C2 Ryd(3p)	0.003851754	0.817509785 Hartree
24	C2 Val(2p)	1.131778368	-0.037081653 Hartree
25	C2 Ryd(3p)	0.003239638	0.744393473 Hartree
26	C2 Ryd(3d)	0.000497313	2.163341837 Hartree
27	C2 Ryd(3d)	0.001102514	2.005200030 Hartree
28	C2 Ryd(3d)	0.001328759	2.178142130 Hartree
29	C2 Ryd(3d)	0.000279188	2.046749877 Hartree
30	C2 Ryd(3d)	0.000647531	2.447348503 Hartree
31	C3 Cor(1S)	1.998967588	-10.036405762 Hartree
32	C3 Val(2S)	0.993559832	-0.174282926 Hartree
33	C3 Ryd(3S)	0.000768864	1.071958653 Hartree
34	C3 Ryd(4S)	0.000035913	4.258090616 Hartree
35	C3 Val(2p)	1.008255890	-0.077141027 Hartree
36	C3 Ryd(3p)	0.002634526	0.687596537 Hartree
37	C3 Val(2p)	1.059311413	-0.047345075 Hartree
38	C3 Ryd(3p)	0.003851754	0.817509785 Hartree
39	C3 Val(2p)	1.131778368	-0.037081653 Hartree
40	C3 Ryd(3p)	0.003239638	0.744393473 Hartree
41	C3 Ryd(3d)	0.000497313	2.163341837 Hartree
42	C3 Ryd(3d)	0.001102514	2.005200030 Hartree
43	C3 Ryd(3d)	0.001328759	2.178142130 Hartree
44	C3 Ryd(3d)	0.000279188	2.046749877 Hartree
45	C3 Ryd(3d)	0.000647531	2.447348503 Hartree
46	C4 Cor(1S)	1.999216804	-10.046511396 Hartree
47	C4 Val(2S)	0.994233588	-0.206247576 Hartree
48	C4 Ryd(3S)	0.001028369	1.617573535 Hartree
49	C4 Ryd(4S)	0.000023278	4.293517455 Hartree
50	C4 Val(2p)	1.173388004	-0.063080054 Hartree
51	C4 Ryd(3p)	0.003376732	0.944740227 Hartree
52	C4 Val(2p)	1.034736289	-0.057489671 Hartree
53	C4 Ryd(3p)	0.001945127	0.696825066 Hartree
54	C4 Val(2p)	1.044815877	-0.064372719 Hartree
55	C4 Ryd(3p)	0.003781203	0.738365270 Hartree
56	C4 Ryd(3d)	0.000803541	2.243751652 Hartree
57	C4 Ryd(3d)	0.000714409	2.059531602 Hartree
58	C4 Ryd(3d)	0.000739766	2.037452120 Hartree
59	C4 Ryd(3d)	0.001130015	2.169384819 Hartree
60	C4 Ryd(3d)	0.000974844	2.271290149 Hartree
61	C5 Cor(1S)	1.999298783	-10.037700863 Hartree
62	C5 Val(2S)	1.040882983	-0.224593964 Hartree
63	C5 Ryd(3S)	0.000595949	1.484505201 Hartree
64	C5 Ryd(4S)	0.000017644	4.271971196 Hartree
65	C5 Val(2p)	1.204736185	-0.067241305 Hartree
66	C5 Ryd(3p)	0.003222669	0.798683017 Hartree
67	C5 Val(2p)	1.062427147	-0.061005600 Hartree
68	C5 Ryd(3p)	0.001945451	0.676946608 Hartree
69	C5 Val(2p)	1.149510198	-0.061872191 Hartree
70	C5 Ryd(3p)	0.002899740	0.713416551 Hartree
71	C5 Ryd(3d)	0.000605394	2.097232253 Hartree
72	C5 Ryd(3d)	0.000455844	2.042151767 Hartree
73	C5 Ryd(3d)	0.000842924	2.236914624 Hartree
74	C5 Ryd(3d)	0.000779215	2.115944040 Hartree
75	C5 Ryd(3d)	0.000843373	2.131407536 Hartree
76	C6 Cor(1S)	1.999351931	-10.042174081 Hartree
77	C6 Val(2S)	1.046005410	-0.229996653 Hartree
78	C6 Ryd(3S)	0.000465723	1.452384429 Hartree
79	C6 Ryd(4S)	0.000016628	4.242893673 Hartree
80	C6 Val(2p)	1.236360374	-0.068617392 Hartree
81	C6 Ryd(3p)	0.002938007	0.839841207 Hartree
82	C6 Val(2p)	1.146371488	-0.062158797 Hartree
83	C6 Ryd(3p)	0.002072978	0.657676989 Hartree
84	C6 Val(2p)	1.012623369	-0.059715057 Hartree
85	C6 Ryd(3p)	0.001353076	0.629875801 Hartree
86	C6 Ryd(3d)	0.001145309	2.198868410 Hartree
87	C6 Ryd(3d)	0.000287166	1.904499007 Hartree
88	C6 Ryd(3d)	0.000698001	2.289319154 Hartree
89	C6 Ryd(3d)	0.000553810	2.036935928 Hartree
90	C6 Ryd(3d)	0.000985900	2.137595359 Hartree
91	C7 Cor(1S)	1.999298783	-10.037700863 Hartree
92	C7 Val(2S)	1.040882983	-0.224593964 Hartree
93	C7 Ryd(3S)	0.000595949	1.484505201 Hartree
94	C7 Ryd(4S)	0.000017644	4.271971196 Hartree
95	C7 Val(2p)	1.204736185	-0.067241305 Hartree
96	C7 Ryd(3p)	0.003222669	0.798683017 Hartree
97	C7 Val(2p)	1.062427147	-0.061005600 Hartree
98	C7 Ryd(3p)	0.001945451	0.676946608 Hartree
99	C7 Val(2p)	1.149510198	-0.061872191 Hartree
100	C7 Ryd(3p)	0.002899740	0.713416551 Hartree
101	C7 Ryd(3d)	0.000605394	2.097232253 Hartree
102	C7 Ryd(3d)	0.000455844	2.042151767 Hartree
103	C7 Ryd(3d)	0.000842924	2.236914624 Hartree
104	C7 Ryd(3d)	0.000779215	2.115944040 Hartree
105	C7 Ryd(3d)	0.000843373	2.131407536 Hartree
106	H8 Val(1S)	0.766457468	0.099963769 Hartree
107	H8 Ryd(2S)	0.001576125	0.667886418 Hartree
108	H9 Val(1S)	0.760032372	0.105403785 Hartree
109	H9 Ryd(2S)	0.001034301	0.641637031 Hartree
110	H10 Val(1S)	0.772509424	0.094605588 Hartree
111	H10 Ryd(2S)	0.001592317	0.661603075 Hartree
112	H11 Val(1S)	0.762193436	0.106204513 Hartree
113	H11 Ryd(2S)	0.001085920	0.639435681 Hartree
114	H12 Val(1S)	0.760032372	0.105403785 Hartree
115	H12 Ryd(2S)	0.001034301	0.641637031 Hartree
116	H13 Val(1S)	0.766457468	0.099963769 Hartree
117	H13 Ryd(2S)	0.001576125	0.667886418 Hartree
118	H14 Val(1S)	0.758599905	0.112400468 Hartree
119	H14 Ryd(2S)	0.001507433	0.624045770 Hartree
120	H15 Val(1S)	0.779290710	0.101144627 Hartree
121	H15 Ryd(2S)	0.000966115	0.548018400 Hartree
122	H16 Val(1S)	0.779290710	0.101144627 Hartree
123	H16 Ryd(2S)	0.000966115	0.548018400 Hartree
124	H17 Val(1S)	0.758599905	0.112400468 Hartree
125	H17 Ryd(2S)	0.001507433	0.624045770 Hartree

Display Range		- / 125
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(25.02%)p2.99(74.93%)d0.00(0.06%)	1.011080336	-0.084532597 Hartree
2	BD(1)C2(C1) 2s(29.67%)p2.37(70.27%)d0.00(0.05%)	0.973756164	-0.062440719 Hartree
3	BD(1)C1(C4) 1s(21.66%)p3.61(78.28%)d0.00(0.06%)	0.989476886	-0.082482346 Hartree
4	BD(1)C4(C1) 4s(21.66%)p3.61(78.28%)d0.00(0.06%)	0.989476886	-0.082482346 Hartree
5	BD(1)C1(C7) 1s(27.63%)p2.62(72.33%)d0.00(0.04%)	1.008424817	-0.093710301 Hartree
6	BD(1)C7(C1) 7s(26.14%)p2.82(73.81%)d0.00(0.04%)	0.996043488	-0.084416750 Hartree
7	BD(1)C1(H17) 1s(25.53%)p2.91(74.41%)d0.00(0.06%)	1.243438974	-0.121056917 Hartree
8	BD(1)H17(C1) 17s(100.00%)	0.758589290	0.114548306 Hartree
9	BD(1)C2(C3) 2s(36.30%)p1.75(63.65%)d0.00(0.05%)	0.996110010	-0.014055645 Hartree
10	BD(1)C3(C2) 3s(36.30%)p1.75(63.65%)d0.00(0.05%)	0.996110010	-0.014055645 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.990834520	-0.093365761 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.990834520	-0.093365761 Hartree
13	BD(1)C2(H16) 2s(33.89%)p1.95(66.06%)d0.00(0.05%)	1.239459561	-0.148959619 Hartree
14	BD(1)H16(C2) 16s(100.00%)	0.779279826	0.103120886 Hartree
15	BD(1)C3(C4) 3s(29.67%)p2.37(70.27%)d0.00(0.05%)	0.973756164	-0.062440719 Hartree
16	BD(1)C4(C3) 4s(25.02%)p2.99(74.93%)d0.00(0.06%)	1.011080336	-0.084532597 Hartree
17	BD(1)C3(H15) 3s(33.89%)p1.95(66.06%)d0.00(0.05%)	1.239459561	-0.148959619 Hartree
18	BD(1)H15(C3) 15s(100.00%)	0.779279826	0.103120886 Hartree
19	BD(1)C4(C5) 4s(27.63%)p2.62(72.33%)d0.00(0.04%)	1.008424817	-0.093710301 Hartree
20	BD(1)C5(C4) 5s(26.14%)p2.82(73.81%)d0.00(0.04%)	0.996043488	-0.084416750 Hartree
21	BD(1)C4(H14) 4s(25.53%)p2.91(74.41%)d0.00(0.06%)	1.243438974	-0.121056917 Hartree
22	BD(1)H14(C4) 14s(100.00%)	0.758589290	0.114548306 Hartree
23	BD(1)C5(C6) 5s(26.03%)p2.84(73.93%)d0.00(0.04%)	1.001124113	-0.087340698 Hartree
24	BD(1)C6(C5) 6s(26.15%)p2.82(73.81%)d0.00(0.04%)	0.994217230	-0.088730483 Hartree
25	BD(1)C5(H12) 5s(24.43%)p3.09(75.51%)d0.00(0.06%)	1.234185936	-0.114706783 Hartree
26	BD(1)H12(C5) 12s(100.00%)	0.760031474	0.106034067 Hartree
27	BD(1)C5(H13) 5s(23.32%)p3.28(76.61%)d0.00(0.07%)	1.230902678	-0.113585496 Hartree
28	BD(1)H13(C5) 13s(100.00%)	0.766453182	0.101329505 Hartree
29	BD(1)C6(C7) 6s(26.15%)p2.82(73.81%)d0.00(0.04%)	0.994217230	-0.088730483 Hartree
30	BD(1)C7(C6) 7s(26.03%)p2.84(73.93%)d0.00(0.04%)	1.001124113	-0.087340698 Hartree
31	BD(1)C6(H10) 6s(22.99%)p3.35(76.94%)d0.00(0.07%)	1.223987520	-0.113415398 Hartree
32	BD(1)H10(C6) 10s(100.00%)	0.772505127	0.095974544 Hartree
33	BD(1)C6(H11) 6s(24.63%)p3.06(75.30%)d0.00(0.06%)	1.233756279	-0.114995192 Hartree
34	BD(1)H11(C6) 11s(100.00%)	0.762191665	0.107091824 Hartree
35	BD(1)C7(H8) 7s(23.32%)p3.28(76.61%)d0.00(0.07%)	1.230902678	-0.113585496 Hartree
36	BD(1)H8(C7) 8s(100.00%)	0.766453182	0.101329505 Hartree
37	BD(1)C7(H9) 7s(24.43%)p3.09(75.51%)d0.00(0.06%)	1.234185936	-0.114706783 Hartree
38	BD(1)H9(C7) 9s(100.00%)	0.760031474	0.106034067 Hartree
39	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999218215	-10.046364629 Hartree
40	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998970464	-10.036733648 Hartree
41	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998970464	-10.036733648 Hartree
42	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999218215	-10.046364629 Hartree
43	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999299648	-10.037539059 Hartree
44	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999352364	-10.041994509 Hartree
45	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999299648	-10.037539059 Hartree
46	RY*(1)C1 s(1.42%)p62.06(87.82%)d7.61(10.77%)	0.003318428	1.075786836 Hartree
47	RY*(2)C1 s(9.79%)p7.89(77.30%)d1.32(12.91%)	0.002169451	0.977061039 Hartree
48	RY*(3)C1 s(1.81%)p42.85(77.55%)d11.40(20.64%)	0.001585003	1.062830045 Hartree
49	RY*(4)C1 s(44.28%)p0.44(19.36%)d0.82(36.36%)	0.001024580	1.544173801 Hartree
50	RY*(5)C1 s(7.62%)p1.30(9.94%)d10.82(82.44%)	0.000489118	1.976661918 Hartree
51	RY*(6)C1 s(35.52%)p0.10(3.64%)d1.71(60.84%)	0.000390288	2.071527425 Hartree
52	RY*(7)C1 s(0.06%)p99.99(13.43%)d99.99(86.50%)	0.000189393	1.857686224 Hartree
53	RY*(8)C1 s(0.30%)p13.55(4.00%)d99.99(95.71%)	0.000050062	2.194031955 Hartree
54	RY*(9)C1 s(0.42%)p16.07(6.80%)d99.99(92.77%)	0.000039281	2.096656868 Hartree
55	RY*(10)C1 s(98.94%)p0.00(0.22%)d0.01(0.84%)	0.000013012	4.206461159 Hartree
56	RY*(1)C2 s(12.07%)p4.70(56.67%)d2.59(31.26%)	0.002902898	1.536591995 Hartree
57	RY*(2)C2 s(0.23%)p99.99(87.45%)d53.15(12.32%)	0.002132478	0.803153477 Hartree
58	RY*(3)C2 s(6.71%)p13.73(92.06%)d0.18(1.23%)	0.001443617	0.666037532 Hartree
59	RY*(4)C2 s(37.46%)p1.04(38.95%)d0.63(23.59%)	0.000414663	1.289781371 Hartree
60	RY*(5)C2 s(45.36%)p0.17(7.94%)d1.03(46.70%)	0.000132801	1.687650644 Hartree
61	RY*(6)C2 s(3.14%)p1.18(3.69%)d29.71(93.17%)	0.000052085	1.939215240 Hartree
62	RY*(7)C2 s(1.05%)p3.31(3.48%)d90.77(95.47%)	0.000027034	2.348000300 Hartree
63	RY*(8)C2 s(0.56%)p2.85(1.60%)d99.99(97.84%)	0.000012495	2.131624147 Hartree
64	RY*(9)C2 s(0.79%)p6.72(5.34%)d99.99(93.87%)	0.000008727	1.953016621 Hartree
65	RY*(10)C2 s(92.77%)p0.03(2.93%)d0.05(4.30%)	0.000001574	4.048559063 Hartree
66	RY*(1)C3 s(12.07%)p4.70(56.67%)d2.59(31.26%)	0.002902898	1.536591995 Hartree
67	RY*(2)C3 s(0.23%)p99.99(87.45%)d53.15(12.32%)	0.002132478	0.803153477 Hartree
68	RY*(3)C3 s(6.71%)p13.73(92.06%)d0.18(1.23%)	0.001443617	0.666037532 Hartree
69	RY*(4)C3 s(37.46%)p1.04(38.95%)d0.63(23.59%)	0.000414663	1.289781371 Hartree
70	RY*(5)C3 s(45.36%)p0.17(7.94%)d1.03(46.70%)	0.000132801	1.687650644 Hartree
71	RY*(6)C3 s(3.14%)p1.18(3.69%)d29.71(93.17%)	0.000052085	1.939215240 Hartree
72	RY*(7)C3 s(1.05%)p3.31(3.48%)d90.77(95.47%)	0.000027034	2.348000300 Hartree
73	RY*(8)C3 s(0.56%)p2.85(1.60%)d99.99(97.84%)	0.000012495	2.131624146 Hartree
74	RY*(9)C3 s(0.79%)p6.72(5.34%)d99.99(93.87%)	0.000008727	1.953016621 Hartree
75	RY*(10)C3 s(92.77%)p0.03(2.93%)d0.05(4.30%)	0.000001574	4.048559064 Hartree
76	RY*(1)C4 s(1.42%)p62.06(87.82%)d7.61(10.77%)	0.003318428	1.075786836 Hartree
77	RY*(2)C4 s(9.79%)p7.89(77.30%)d1.32(12.91%)	0.002169451	0.977061039 Hartree
78	RY*(3)C4 s(1.81%)p42.85(77.55%)d11.40(20.64%)	0.001585003	1.062830045 Hartree
79	RY*(4)C4 s(44.28%)p0.44(19.36%)d0.82(36.36%)	0.001024580	1.544173801 Hartree
80	RY*(5)C4 s(7.62%)p1.30(9.94%)d10.82(82.44%)	0.000489118	1.976661918 Hartree
81	RY*(6)C4 s(35.52%)p0.10(3.64%)d1.71(60.84%)	0.000390288	2.071527425 Hartree
82	RY*(7)C4 s(0.06%)p99.99(13.43%)d99.99(86.50%)	0.000189393	1.857686224 Hartree
83	RY*(8)C4 s(0.30%)p13.55(4.00%)d99.99(95.71%)	0.000050062	2.194031955 Hartree
84	RY*(9)C4 s(0.42%)p16.07(6.80%)d99.99(92.77%)	0.000039281	2.096656868 Hartree
85	RY*(10)C4 s(98.94%)p0.00(0.22%)d0.01(0.84%)	0.000013012	4.206461159 Hartree
86	RY*(1)C5 s(3.41%)p26.68(91.06%)d1.62(5.52%)	0.004732664	1.097659680 Hartree
87	RY*(2)C5 s(0.28%)p99.99(69.61%)d99.99(30.11%)	0.001280330	1.041961832 Hartree
88	RY*(3)C5 s(2.51%)p34.63(86.87%)d4.24(10.62%)	0.000692857	0.812743543 Hartree
89	RY*(4)C5 s(88.88%)p0.05(4.42%)d0.08(6.70%)	0.000336526	1.573129603 Hartree
90	RY*(5)C5 s(2.05%)p1.96(4.02%)d45.77(93.93%)	0.000259982	1.912473117 Hartree
91	RY*(6)C5 s(2.17%)p7.17(15.56%)d37.95(82.28%)	0.000089210	1.968962729 Hartree
92	RY*(7)C5 s(3.88%)p5.04(19.55%)d19.73(76.57%)	0.000069885	1.930013272 Hartree
93	RY*(8)C5 s(7.01%)p0.83(5.84%)d12.43(87.14%)	0.000022451	2.111506725 Hartree
94	RY*(9)C5 s(1.74%)p0.77(1.33%)d55.87(96.93%)	0.000021588	2.150777921 Hartree
95	RY*(10)C5 s(88.14%)p0.02(1.89%)d0.11(9.97%)	0.000002144	3.955119235 Hartree
96	RY*(1)C6 s(1.89%)p45.03(84.91%)d7.00(13.21%)	0.002862420	1.145925713 Hartree
97	RY*(2)C6 s(0.95%)p72.63(69.07%)d31.52(29.98%)	0.001335046	1.054578744 Hartree
98	RY*(3)C6 s(0.00%)p1.00(91.04%)d0.10(8.96%)	0.000724075	0.757098376 Hartree
99	RY*(4)C6 s(96.83%)p0.02(1.64%)d0.02(1.53%)	0.000300754	1.523198864 Hartree
100	RY*(5)C6 s(0.00%)p1.00(3.89%)d24.70(96.11%)	0.000260148	1.863365182 Hartree
101	RY*(6)C6 s(1.85%)p16.37(30.26%)d36.72(67.89%)	0.000098542	1.655104149 Hartree
102	RY*(7)C6 s(0.00%)p1.00(5.13%)d18.50(94.87%)	0.000081868	2.193983740 Hartree
103	RY*(8)C6 s(3.24%)p0.75(2.45%)d29.07(94.31%)	0.000017717	2.155490844 Hartree
104	RY*(9)C6 s(1.37%)p7.69(10.57%)d64.11(88.06%)	0.000015180	1.993257738 Hartree
105	RY*(10)C6 s(93.94%)p0.01(1.20%)d0.05(4.86%)	0.000002798	4.033090694 Hartree
106	RY*(1)C7 s(3.41%)p26.68(91.06%)d1.62(5.52%)	0.004732664	1.097659680 Hartree
107	RY*(2)C7 s(0.28%)p99.99(69.61%)d99.99(30.11%)	0.001280330	1.041961832 Hartree
108	RY*(3)C7 s(2.51%)p34.63(86.87%)d4.24(10.62%)	0.000692857	0.812743543 Hartree
109	RY*(4)C7 s(88.88%)p0.05(4.42%)d0.08(6.70%)	0.000336526	1.573129603 Hartree
110	RY*(5)C7 s(2.05%)p1.96(4.02%)d45.77(93.93%)	0.000259982	1.912473117 Hartree
111	RY*(6)C7 s(2.17%)p7.17(15.56%)d37.95(82.28%)	0.000089210	1.968962729 Hartree
112	RY*(7)C7 s(3.88%)p5.04(19.55%)d19.73(76.57%)	0.000069885	1.930013272 Hartree
113	RY*(8)C7 s(7.01%)p0.83(5.84%)d12.43(87.14%)	0.000022451	2.111506725 Hartree
114	RY*(9)C7 s(1.74%)p0.77(1.33%)d55.87(96.93%)	0.000021588	2.150777921 Hartree
115	RY*(10)C7 s(88.14%)p0.02(1.89%)d0.11(9.97%)	0.000002144	3.955119235 Hartree
116	RY*(1)H8 s(100.00%)	0.001580411	0.666520683 Hartree
117	RY*(1)H9 s(100.00%)	0.001035199	0.641006749 Hartree
118	RY*(1)H10 s(100.00%)	0.001596614	0.660234120 Hartree
119	RY*(1)H11 s(100.00%)	0.001087691	0.638548370 Hartree
120	RY*(1)H12 s(100.00%)	0.001035199	0.641006749 Hartree
121	RY*(1)H13 s(100.00%)	0.001580411	0.666520683 Hartree
122	RY*(1)H14 s(100.00%)	0.001518049	0.621897931 Hartree
123	RY*(1)H15 s(100.00%)	0.000976999	0.546042141 Hartree
124	RY*(1)H16 s(100.00%)	0.000976999	0.546042141 Hartree
125	RY*(1)H17 s(100.00%)	0.001518049	0.621897931 Hartree

Display Range		- / 125
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	3083, 3084	1.974437522	-0.559422739 Hartree
2	BD(1)C1-C4	3085, 3086	1.962161339	-0.506452139 Hartree
3	BD(1)C1-C7	3087, 3088	1.980535372	-0.566636399 Hartree
4	BD(1)C1-H17	3089, 3090	1.980098910	-0.488075627 Hartree
5	BD(1)C2-C3	3091, 3092	1.986781702	-0.689900379 Hartree
6	BD(2)C2-C3	3093, 3094	1.946564917	-0.250468543 Hartree
7	BD(1)C2-H16	3095, 3096	1.993849822	-0.531082849 Hartree
8	BD(1)C3-C4	3097, 3098	1.974437522	-0.559422739 Hartree
9	BD(1)C3-H15	3099, 3100	1.993849822	-0.531082849 Hartree
10	BD(1)C4-C5	3101, 3102	1.980535372	-0.566636399 Hartree
11	BD(1)C4-H14	3103, 3104	1.980098910	-0.488075627 Hartree
12	BD(1)C5-C6	3105, 3106	1.983490779	-0.560560089 Hartree
13	BD(1)C5-H12	3107, 3108	1.985038082	-0.483145491 Hartree
14	BD(1)C5-H13	3109, 3110	1.984746767	-0.477582818 Hartree
15	BD(1)C6-C7	3111, 3112	1.983490779	-0.560560089 Hartree
16	BD(1)C6-H10	3113, 3114	1.983286209	-0.477667913 Hartree
17	BD(1)C6-H11	3115, 3116	1.985594335	-0.484468962 Hartree
18	BD(1)C7-H8	3117, 3118	1.984746767	-0.477582818 Hartree
19	BD(1)C7-H9	3119, 3120	1.985038082	-0.483145491 Hartree
20	CR(1)C1	3121	1.999218215	-10.046364629 Hartree
21	CR(1)C2	3122	1.998970464	-10.036733648 Hartree
22	CR(1)C3	3123	1.998970464	-10.036733648 Hartree
23	CR(1)C4	3124	1.999218215	-10.046364629 Hartree
24	CR(1)C5	3125	1.999299648	-10.037539059 Hartree
25	CR(1)C6	3126	1.999352364	-10.041994509 Hartree
26	CR(1)C7	3127	1.999299648	-10.037539059 Hartree
27	RY*(1)C1	3128	0.003318428	1.075786836 Hartree
28	RY*(2)C1	3129	0.002169451	0.977061039 Hartree
29	RY*(3)C1	3130	0.001585003	1.062830045 Hartree
30	RY*(4)C1	3131	0.001024580	1.544173801 Hartree
31	RY*(5)C1	3132	0.000489118	1.976661918 Hartree
32	RY*(6)C1	3133	0.000390288	2.071527425 Hartree
33	RY*(7)C1	3134	0.000189393	1.857686224 Hartree
34	RY*(8)C1	3135	0.000050062	2.194031955 Hartree
35	RY*(9)C1	3136	0.000039281	2.096656868 Hartree
36	RY*(10)C1	3137	0.000013012	4.206461159 Hartree
37	RY*(1)C2	3138	0.002902898	1.536591995 Hartree
38	RY*(2)C2	3139	0.002132478	0.803153477 Hartree
39	RY*(3)C2	3140	0.001443617	0.666037532 Hartree
40	RY*(4)C2	3141	0.000414663	1.289781371 Hartree
41	RY*(5)C2	3142	0.000132801	1.687650644 Hartree
42	RY*(6)C2	3143	0.000052085	1.939215240 Hartree
43	RY*(7)C2	3144	0.000027034	2.348000300 Hartree
44	RY*(8)C2	3145	0.000012495	2.131624147 Hartree
45	RY*(9)C2	3146	0.000008727	1.953016621 Hartree
46	RY*(10)C2	3147	0.000001574	4.048559063 Hartree
47	RY*(1)C3	3148	0.002902898	1.536591995 Hartree
48	RY*(2)C3	3149	0.002132478	0.803153477 Hartree
49	RY*(3)C3	3150	0.001443617	0.666037532 Hartree
50	RY*(4)C3	3151	0.000414663	1.289781371 Hartree
51	RY*(5)C3	3152	0.000132801	1.687650644 Hartree
52	RY*(6)C3	3153	0.000052085	1.939215240 Hartree
53	RY*(7)C3	3154	0.000027034	2.348000300 Hartree
54	RY*(8)C3	3155	0.000012495	2.131624146 Hartree
55	RY*(9)C3	3156	0.000008727	1.953016621 Hartree
56	RY*(10)C3	3157	0.000001574	4.048559064 Hartree
57	RY*(1)C4	3158	0.003318428	1.075786836 Hartree
58	RY*(2)C4	3159	0.002169451	0.977061039 Hartree
59	RY*(3)C4	3160	0.001585003	1.062830045 Hartree
60	RY*(4)C4	3161	0.001024580	1.544173801 Hartree
61	RY*(5)C4	3162	0.000489118	1.976661918 Hartree
62	RY*(6)C4	3163	0.000390288	2.071527425 Hartree
63	RY*(7)C4	3164	0.000189393	1.857686224 Hartree
64	RY*(8)C4	3165	0.000050062	2.194031955 Hartree
65	RY*(9)C4	3166	0.000039281	2.096656868 Hartree
66	RY*(10)C4	3167	0.000013012	4.206461159 Hartree
67	RY*(1)C5	3168	0.004732664	1.097659680 Hartree
68	RY*(2)C5	3169	0.001280330	1.041961832 Hartree
69	RY*(3)C5	3170	0.000692857	0.812743543 Hartree
70	RY*(4)C5	3171	0.000336526	1.573129603 Hartree
71	RY*(5)C5	3172	0.000259982	1.912473117 Hartree
72	RY*(6)C5	3173	0.000089210	1.968962729 Hartree
73	RY*(7)C5	3174	0.000069885	1.930013272 Hartree
74	RY*(8)C5	3175	0.000022451	2.111506725 Hartree
75	RY*(9)C5	3176	0.000021588	2.150777921 Hartree
76	RY*(10)C5	3177	0.000002144	3.955119235 Hartree
77	RY*(1)C6	3178	0.002862420	1.145925713 Hartree
78	RY*(2)C6	3179	0.001335046	1.054578744 Hartree
79	RY*(3)C6	3180	0.000724075	0.757098376 Hartree
80	RY*(4)C6	3181	0.000300754	1.523198864 Hartree
81	RY*(5)C6	3182	0.000260148	1.863365182 Hartree
82	RY*(6)C6	3183	0.000098542	1.655104149 Hartree
83	RY*(7)C6	3184	0.000081868	2.193983740 Hartree
84	RY*(8)C6	3185	0.000017717	2.155490844 Hartree
85	RY*(9)C6	3186	0.000015180	1.993257738 Hartree
86	RY*(10)C6	3187	0.000002798	4.033090694 Hartree
87	RY*(1)C7	3188	0.004732664	1.097659680 Hartree
88	RY*(2)C7	3189	0.001280330	1.041961832 Hartree
89	RY*(3)C7	3190	0.000692857	0.812743543 Hartree
90	RY*(4)C7	3191	0.000336526	1.573129603 Hartree
91	RY*(5)C7	3192	0.000259982	1.912473117 Hartree
92	RY*(6)C7	3193	0.000089210	1.968962729 Hartree
93	RY*(7)C7	3194	0.000069885	1.930013272 Hartree
94	RY*(8)C7	3195	0.000022451	2.111506725 Hartree
95	RY*(9)C7	3196	0.000021588	2.150777921 Hartree
96	RY*(10)C7	3197	0.000002144	3.955119235 Hartree
97	RY*(1)H8	3198	0.001580411	0.666520683 Hartree
98	RY*(1)H9	3199	0.001035199	0.641006749 Hartree
99	RY*(1)H10	3200	0.001596614	0.660234120 Hartree
100	RY*(1)H11	3201	0.001087691	0.638548370 Hartree
101	RY*(1)H12	3202	0.001035199	0.641006749 Hartree
102	RY*(1)H13	3203	0.001580411	0.666520683 Hartree
103	RY*(1)H14	3204	0.001518049	0.621897931 Hartree
104	RY*(1)H15	3205	0.000976999	0.546042141 Hartree
105	RY*(1)H16	3206	0.000976999	0.546042141 Hartree
106	RY*(1)H17	3207	0.001518049	0.621897931 Hartree
107	BD*(1)C1-C2		0.010398978	0.412449423 Hartree
108	BD*(1)C1-C4		0.016792430	0.341487447 Hartree
109	BD*(1)C1-C7		0.023932932	0.388509349 Hartree
110	BD*(1)C1-H17		0.021929355	0.481567015 Hartree
111	BD*(1)C2-C3		0.005438316	0.661789090 Hartree
112	BD*(2)C2-C3		0.035104121	0.063737021 Hartree
113	BD*(1)C2-H16		0.024889565	0.485244116 Hartree
114	BD*(1)C3-C4		0.010398978	0.412449423 Hartree
115	BD*(1)C3-H15		0.024889565	0.485244116 Hartree
116	BD*(1)C4-C5		0.023932932	0.388509349 Hartree
117	BD*(1)C4-H14		0.021929355	0.481567015 Hartree
118	BD*(1)C5-C6		0.011850563	0.384488907 Hartree
119	BD*(1)C5-H12		0.009179328	0.474472776 Hartree
120	BD*(1)C5-H13		0.012609094	0.465326827 Hartree
121	BD*(1)C6-C7		0.011850563	0.384488907 Hartree
122	BD*(1)C6-H10		0.013206438	0.460227058 Hartree
123	BD*(1)C6-H11		0.010353610	0.476565593 Hartree
124	BD*(1)C7-H8		0.012609094	0.465326827 Hartree
125	BD*(1)C7-H9		0.009179328	0.474472776 Hartree

KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891