WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C7H6Cl(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-730.261609399 Hartree
Dipole Moment	1.9008 Debye
Server	batch (342982)
CPU time	33.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.116478
2	C	-0.075701
3	C	-0.115495
4	C	-0.126390
5	C	0.197971
6	C	-0.122715
7	H	0.220274
8	C	-0.271488
9	Cl	0.254536
10	H	0.276698
11	H	0.215006
12	H	0.218629
13	H	0.226556
14	H	0.218598

Molecular Orbitals

Display Range		- / 136
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.76880 Hartree
2	-	2	-10.49760 Hartree
3	-	2	-10.41963 Hartree
4	-	2	-10.41076 Hartree
5	-	2	-10.40868 Hartree
6	-	2	-10.40569 Hartree
7	-	2	-10.38647 Hartree
8	-	2	-10.38585 Hartree
9	-	2	-9.68504 Hartree
10	-	2	-7.44876 Hartree
11	-	2	-7.44080 Hartree
12	-	2	-7.43750 Hartree
13	-	2	-1.10699 Hartree
14	-	2	-1.05527 Hartree
15	-	2	-0.97261 Hartree
16	-	2	-0.95031 Hartree
17	-	2	-0.86791 Hartree
18	-	2	-0.80691 Hartree
19	-	2	-0.77739 Hartree
20	-	2	-0.71777 Hartree
21	-	2	-0.68456 Hartree
22	-	2	-0.66874 Hartree
23	-	2	-0.62620 Hartree
24	-	2	-0.62303 Hartree
25	-	2	-0.61949 Hartree
26	-	2	-0.59630 Hartree
27	-	2	-0.55404 Hartree
28	-	2	-0.54896 Hartree
29	-	2	-0.53920 Hartree
30	-	2	-0.51185 Hartree
31	-	2	-0.46917 Hartree
32	-	2	-0.45266 Hartree
33	-	0	-0.31990 Hartree
34	-	0	-0.19331 Hartree
35	-	0	-0.17355 Hartree
36	-	0	-0.13763 Hartree
37	-	0	-0.07675 Hartree
38	-	0	-0.06033 Hartree
39	-	0	-0.03479 Hartree
40	-	0	-0.01667 Hartree
41	-	0	-0.00967 Hartree
42	-	0	0.01650 Hartree
43	-	0	0.02719 Hartree
44	-	0	0.06505 Hartree
45	-	0	0.11685 Hartree
46	-	0	0.12319 Hartree
47	-	0	0.13251 Hartree
48	-	0	0.13961 Hartree
49	-	0	0.19364 Hartree
50	-	0	0.24862 Hartree
51	-	0	0.26015 Hartree
52	-	0	0.28510 Hartree
53	-	0	0.30402 Hartree
54	-	0	0.32279 Hartree
55	-	0	0.32700 Hartree
56	-	0	0.34524 Hartree
57	-	0	0.36008 Hartree
58	-	0	0.36491 Hartree
59	-	0	0.38861 Hartree
60	-	0	0.40150 Hartree
61	-	0	0.41145 Hartree
62	-	0	0.42357 Hartree
63	-	0	0.43155 Hartree
64	-	0	0.43733 Hartree
65	-	0	0.44797 Hartree
66	-	0	0.47882 Hartree
67	-	0	0.50320 Hartree
68	-	0	0.57354 Hartree
69	-	0	0.58322 Hartree
70	-	0	0.62460 Hartree
71	-	0	0.63599 Hartree
72	-	0	0.65198 Hartree
73	-	0	0.65625 Hartree
74	-	0	0.66992 Hartree
75	-	0	0.67037 Hartree
76	-	0	0.68073 Hartree
77	-	0	0.70053 Hartree
78	-	0	0.73698 Hartree
79	-	0	0.73962 Hartree
80	-	0	0.77249 Hartree
81	-	0	0.79676 Hartree
82	-	0	0.81148 Hartree
83	-	0	0.82538 Hartree
84	-	0	0.89172 Hartree
85	-	0	0.92354 Hartree
86	-	0	0.95189 Hartree
87	-	0	0.98162 Hartree
88	-	0	1.00078 Hartree
89	-	0	1.04514 Hartree
90	-	0	1.06781 Hartree
91	-	0	1.12939 Hartree
92	-	0	1.21591 Hartree
93	-	0	1.23510 Hartree
94	-	0	1.24285 Hartree
95	-	0	1.25961 Hartree
96	-	0	1.28016 Hartree
97	-	0	1.29209 Hartree
98	-	0	1.30108 Hartree
99	-	0	1.52286 Hartree
100	-	0	1.56193 Hartree
101	-	0	1.58275 Hartree
102	-	0	1.66355 Hartree
103	-	0	1.69567 Hartree
104	-	0	1.71884 Hartree
105	-	0	1.74062 Hartree
106	-	0	1.76290 Hartree
107	-	0	1.77921 Hartree
108	-	0	1.84679 Hartree
109	-	0	1.86895 Hartree
110	-	0	1.95290 Hartree
111	-	0	1.95586 Hartree
112	-	0	1.98563 Hartree
113	-	0	2.01317 Hartree
114	-	0	2.07696 Hartree
115	-	0	2.10395 Hartree
116	-	0	2.11519 Hartree
117	-	0	2.16705 Hartree
118	-	0	2.21341 Hartree
119	-	0	2.37672 Hartree
120	-	0	2.39711 Hartree
121	-	0	2.43201 Hartree
122	-	0	2.50765 Hartree
123	-	0	2.53566 Hartree
124	-	0	2.54156 Hartree
125	-	0	2.60846 Hartree
126	-	0	2.67750 Hartree
127	-	0	2.88594 Hartree
128	-	0	3.18899 Hartree
129	-	0	3.82138 Hartree
130	-	0	3.88175 Hartree
131	-	0	3.91837 Hartree
132	-	0	3.92874 Hartree
133	-	0	4.10114 Hartree
134	-	0	4.12114 Hartree
135	-	0	4.19721 Hartree
136	-	0	4.48921 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.22831
2	C	-0.06426
3	C	-0.23804
4	C	-0.09070
5	C	-0.16484
6	C	-0.10614
7	H	0.27531
8	C	-0.01683
9	Cl	0.23435
10	H	0.28337
11	H	0.27039
12	H	0.28398
13	H	0.27847
14	H	0.28326

Natural Atomic Orbitals

Display Range		- / 136
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999110349	-10.241667021 Hartree
2	C1 Val(2S)	0.980862272	-0.370854686 Hartree
3	C1 Ryd(3S)	0.000718328	1.034319646 Hartree
4	C1 Ryd(4S)	0.000029312	3.795835272 Hartree
5	C1 Val(2p)	1.054208062	-0.226406208 Hartree
6	C1 Ryd(3p)	0.004857874	0.525268781 Hartree
7	C1 Val(2p)	1.224216549	-0.248681927 Hartree
8	C1 Ryd(3p)	0.005902834	0.939635826 Hartree
9	C1 Val(2p)	0.955326280	-0.290648893 Hartree
10	C1 Ryd(3p)	0.000313555	0.443475109 Hartree
11	C1 Ryd(3d)	0.000712403	2.201420538 Hartree
12	C1 Ryd(3d)	0.000333231	1.752591070 Hartree
13	C1 Ryd(3d)	0.000488000	1.604715865 Hartree
14	C1 Ryd(3d)	0.000804060	2.182995142 Hartree
15	C1 Ryd(3d)	0.000426583	2.090333333 Hartree
16	C2 Cor(1S)	1.999144738	-10.265436290 Hartree
17	C2 Val(2S)	0.998099721	-0.390724562 Hartree
18	C2 Ryd(3S)	0.000499504	1.015203113 Hartree
19	C2 Ryd(4S)	0.000031934	3.812187031 Hartree
20	C2 Val(2p)	1.190405015	-0.247542314 Hartree
21	C2 Ryd(3p)	0.005414497	0.874107894 Hartree
22	C2 Val(2p)	1.074128643	-0.228262947 Hartree
23	C2 Ryd(3p)	0.004235202	0.593290805 Hartree
24	C2 Val(2p)	0.789070231	-0.293795547 Hartree
25	C2 Ryd(3p)	0.000170848	0.440057976 Hartree
26	C2 Ryd(3d)	0.000840649	2.170665288 Hartree
27	C2 Ryd(3d)	0.000427521	1.604792437 Hartree
28	C2 Ryd(3d)	0.000535665	1.710293540 Hartree
29	C2 Ryd(3d)	0.000815542	2.171767919 Hartree
30	C2 Ryd(3d)	0.000442179	2.059077433 Hartree
31	C3 Cor(1S)	1.999099936	-10.240562147 Hartree
32	C3 Val(2S)	0.979633087	-0.370252185 Hartree
33	C3 Ryd(3S)	0.000729231	1.031250441 Hartree
34	C3 Ryd(4S)	0.000026706	3.798719460 Hartree
35	C3 Val(2p)	1.168449761	-0.240960465 Hartree
36	C3 Ryd(3p)	0.005525518	0.792998059 Hartree
37	C3 Val(2p)	1.111452408	-0.235930692 Hartree
38	C3 Ryd(3p)	0.005308593	0.668285631 Hartree
39	C3 Val(2p)	0.964717657	-0.291025875 Hartree
40	C3 Ryd(3p)	0.000365135	0.442808546 Hartree
41	C3 Ryd(3d)	0.000796409	2.181610681 Hartree
42	C3 Ryd(3d)	0.000468208	1.661862685 Hartree
43	C3 Ryd(3d)	0.000333237	1.696293042 Hartree
44	C3 Ryd(3d)	0.000709433	2.203127073 Hartree
45	C3 Ryd(3d)	0.000424957	2.096436801 Hartree
46	C4 Cor(1S)	1.999069493	-10.264394537 Hartree
47	C4 Val(2S)	0.975803280	-0.381057332 Hartree
48	C4 Ryd(3S)	0.000603923	1.005653125 Hartree
49	C4 Ryd(4S)	0.000038254	3.837403315 Hartree
50	C4 Val(2p)	1.042626675	-0.235017640 Hartree
51	C4 Ryd(3p)	0.004069997	0.552180247 Hartree
52	C4 Val(2p)	1.202147889	-0.258092767 Hartree
53	C4 Ryd(3p)	0.005112889	0.938017807 Hartree
54	C4 Val(2p)	0.857894837	-0.303096303 Hartree
55	C4 Ryd(3p)	0.000406993	0.430760025 Hartree
56	C4 Ryd(3d)	0.000727320	2.184326287 Hartree
57	C4 Ryd(3d)	0.000587783	1.729078472 Hartree
58	C4 Ryd(3d)	0.000320722	1.593150956 Hartree
59	C4 Ryd(3d)	0.000850598	2.191130082 Hartree
60	C4 Ryd(3d)	0.000440705	2.093815271 Hartree
61	C5 Cor(1S)	1.998941082	-10.268232574 Hartree
62	C5 Val(2S)	0.900959459	-0.367692734 Hartree
63	C5 Ryd(3S)	0.000974205	0.769470433 Hartree
64	C5 Ryd(4S)	0.000083238	4.005087673 Hartree
65	C5 Val(2p)	1.094960819	-0.286098602 Hartree
66	C5 Ryd(3p)	0.006391821	0.902530287 Hartree
67	C5 Val(2p)	1.118542457	-0.278112454 Hartree
68	C5 Ryd(3p)	0.004419755	0.907968247 Hartree
69	C5 Val(2p)	1.036241052	-0.318104140 Hartree
70	C5 Ryd(3p)	0.000531526	0.487118251 Hartree
71	C5 Ryd(3d)	0.000765769	2.281323655 Hartree
72	C5 Ryd(3d)	0.000372029	1.695140973 Hartree
73	C5 Ryd(3d)	0.000652085	1.697956738 Hartree
74	C5 Ryd(3d)	0.000645133	2.241708986 Hartree
75	C5 Ryd(3d)	0.000357452	2.107569145 Hartree
76	C6 Cor(1S)	1.999065613	-10.258288497 Hartree
77	C6 Val(2S)	0.973851931	-0.374930957 Hartree
78	C6 Ryd(3S)	0.000637808	1.011026529 Hartree
79	C6 Ryd(4S)	0.000040592	3.839595616 Hartree
80	C6 Val(2p)	1.177584953	-0.253609456 Hartree
81	C6 Ryd(3p)	0.005289615	0.812080398 Hartree
82	C6 Val(2p)	1.076620077	-0.232038559 Hartree
83	C6 Ryd(3p)	0.004330210	0.673787223 Hartree
84	C6 Val(2p)	0.865376659	-0.299132835 Hartree
85	C6 Ryd(3p)	0.000491379	0.436757241 Hartree
86	C6 Ryd(3d)	0.000812175	2.189452053 Hartree
87	C6 Ryd(3d)	0.000541623	1.651833446 Hartree
88	C6 Ryd(3d)	0.000324273	1.682282303 Hartree
89	C6 Ryd(3d)	0.000742713	2.194631264 Hartree
90	C6 Ryd(3d)	0.000434604	2.105713860 Hartree
91	H7 Val(1S)	0.723506375	-0.071995072 Hartree
92	H7 Ryd(2S)	0.001183304	0.412339104 Hartree
93	C8 Cor(1S)	1.998856777	-10.377024907 Hartree
94	C8 Val(2S)	1.062415923	-0.512086793 Hartree
95	C8 Ryd(3S)	0.001234912	0.747391481 Hartree
96	C8 Ryd(4S)	0.000097550	3.866934191 Hartree
97	C8 Val(2p)	0.971369204	-0.346017531 Hartree
98	C8 Ryd(3p)	0.007080245	0.461009679 Hartree
99	C8 Val(2p)	1.190160572	-0.331483656 Hartree
100	C8 Ryd(3p)	0.005464160	0.676535238 Hartree
101	C8 Val(2p)	0.773077383	-0.367652535 Hartree
102	C8 Ryd(3p)	0.000918795	0.378440243 Hartree
103	C8 Ryd(3d)	0.001595501	1.989204199 Hartree
104	C8 Ryd(3d)	0.001440393	1.601700018 Hartree
105	C8 Ryd(3d)	0.000483736	1.479115174 Hartree
106	C8 Ryd(3d)	0.001754464	2.040972576 Hartree
107	C8 Ryd(3d)	0.000877171	1.877535765 Hartree
108	Cl9 Cor(1S)	1.999999887	-100.358234895 Hartree
109	Cl9 Cor(2S)	1.999711675	-10.778713063 Hartree
110	Cl9 Val(3S)	1.824268620	-1.191841084 Hartree
111	Cl9 Ryd(4S)	0.003970409	0.402893218 Hartree
112	Cl9 Ryd(5S)	0.000004668	4.029968782 Hartree
113	Cl9 Cor(2p)	1.999908869	-7.440704753 Hartree
114	Cl9 Val(3p)	1.366245370	-0.479168915 Hartree
115	Cl9 Ryd(4p)	0.003769223	0.282380242 Hartree
116	Cl9 Cor(2p)	1.999962810	-7.435171625 Hartree
117	Cl9 Val(3p)	1.808884508	-0.507423690 Hartree
118	Cl9 Ryd(4p)	0.002921224	0.307552894 Hartree
119	Cl9 Cor(2p)	1.999968977	-7.436669685 Hartree
120	Cl9 Val(3p)	1.743045682	-0.514662661 Hartree
121	Cl9 Ryd(4p)	0.001412026	0.292565339 Hartree
122	Cl9 Ryd(3d)	0.003738754	0.879981976 Hartree
123	Cl9 Ryd(3d)	0.002768227	0.701084582 Hartree
124	Cl9 Ryd(3d)	0.000594252	0.671605580 Hartree
125	Cl9 Ryd(3d)	0.002933714	0.914959066 Hartree
126	Cl9 Ryd(3d)	0.001543918	0.757777930 Hartree
127	H10 Val(1S)	0.714622700	-0.100355018 Hartree
128	H10 Ryd(2S)	0.002005658	0.394807954 Hartree
129	H11 Val(1S)	0.728720005	-0.078698666 Hartree
130	H11 Ryd(2S)	0.000889602	0.400110355 Hartree
131	H12 Val(1S)	0.715390592	-0.050100268 Hartree
132	H12 Ryd(2S)	0.000630513	0.404334427 Hartree
133	H13 Val(1S)	0.720886574	-0.058073083 Hartree
134	H13 Ryd(2S)	0.000645244	0.402416587 Hartree
135	H14 Val(1S)	0.716112954	-0.049710833 Hartree
136	H14 Ryd(2S)	0.000631561	0.405056879 Hartree

Natural Hybrid Orbitals

Display Range		- / 136
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(33.68%)p1.97(66.27%)d0.00(0.05%)	0.999941609	-0.256970662 Hartree
2	BD(1)C2(C1) 2s(34.75%)p1.88(65.20%)d0.00(0.04%)	0.998279219	-0.257849398 Hartree
3	BD(1)C1(C6) 1s(35.02%)p1.85(64.93%)d0.00(0.04%)	0.988467583	-0.239242824 Hartree
4	BD(1)C6(C1) 6s(36.32%)p1.75(63.64%)d0.00(0.04%)	1.007213930	-0.248340262 Hartree
5	BD(2)C1(C6) 1s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.955875072	-0.290498203 Hartree
6	BD(2)C6(C1) 6s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.865694583	-0.298162723 Hartree
7	BD(1)C1(H14) 1s(31.27%)p2.20(68.68%)d0.00(0.05%)	1.275768531	-0.330714912 Hartree
8	BD(1)H14(C1) 14s(100.00%)	0.716110735	-0.048761632 Hartree
9	BD(1)C2(C3) 2s(34.96%)p1.86(65.00%)d0.00(0.04%)	0.997085532	-0.255492658 Hartree
10	BD(1)C3(C2) 3s(33.85%)p1.95(66.11%)d0.00(0.04%)	1.000785830	-0.255344685 Hartree
11	BD(1)C2(H13) 2s(30.25%)p2.30(69.70%)d0.00(0.05%)	1.271731469	-0.335661114 Hartree
12	BD(1)H13(C2) 13s(100.00%)	0.720884398	-0.057133461 Hartree
13	BD(1)C3(C4) 3s(34.76%)p1.88(65.20%)d0.00(0.04%)	0.987574130	-0.240948166 Hartree
14	BD(1)C4(C3) 4s(36.30%)p1.75(63.66%)d0.00(0.04%)	1.007419280	-0.252493784 Hartree
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.965274573	-0.290854605 Hartree
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.858158746	-0.302001695 Hartree
17	BD(1)C3(H12) 3s(31.37%)p2.19(68.58%)d0.00(0.04%)	1.276136763	-0.331652304 Hartree
18	BD(1)H12(C3) 12s(100.00%)	0.715388405	-0.049158292 Hartree
19	BD(1)C4(C5) 4s(32.78%)p2.05(67.17%)d0.00(0.05%)	0.953244276	-0.258191433 Hartree
20	BD(1)C5(C4) 5s(32.85%)p2.04(67.12%)d0.00(0.04%)	1.040451463	-0.302370595 Hartree
21	BD(1)C4(H11) 4s(30.85%)p2.24(69.10%)d0.00(0.05%)	1.263744296	-0.347244176 Hartree
22	BD(1)H11(C4) 11s(100.00%)	0.728717066	-0.077628405 Hartree
23	BD(1)C5(C6) 5s(33.84%)p1.95(66.13%)d0.00(0.03%)	1.047254597	-0.306157585 Hartree
24	BD(1)C6(C5) 6s(32.58%)p2.07(67.38%)d0.00(0.05%)	0.954964139	-0.251290561 Hartree
25	BD(1)C5(C8) 5s(33.27%)p2.00(66.69%)d0.00(0.04%)	1.028202134	-0.316940012 Hartree
26	BD(1)C8(C5) 8s(41.07%)p1.43(58.88%)d0.00(0.04%)	0.989094704	-0.295218421 Hartree
27	BD(2)C5(C8) 5s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.036304443	-0.317340923 Hartree
28	BD(2)C8(C5) 8s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.773257230	-0.365816044 Hartree
29	BD(1)C6(H7) 6s(31.05%)p2.22(68.90%)d0.00(0.05%)	1.269684513	-0.344431368 Hartree
30	BD(1)H7(C6) 7s(100.00%)	0.723502034	-0.070672710 Hartree
31	BD(1)C8(Cl9) 8s(26.13%)p2.82(73.67%)d0.01(0.19%)	0.947398032	-0.472174202 Hartree
32	BD(1)Cl9(C8) 9s(18.31%)p4.43(81.13%)d0.03(0.56%)	1.059659955	-0.514273612 Hartree
33	BD(1)C8(H10) 8s(32.74%)p2.05(67.20%)d0.00(0.06%)	1.292201476	-0.403122301 Hartree
34	BD(1)H10(C8) 10s(100.00%)	0.714588297	-0.096445043 Hartree
35	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999113371	-10.242044414 Hartree
36	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999146950	-10.265786904 Hartree
37	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999103252	-10.240946237 Hartree
38	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999072609	-10.264663484 Hartree
39	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998941062	-10.268753969 Hartree
40	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999068889	-10.258653392 Hartree
41	CR(1)C8 s(100.00%)p0.00(0.00%)	1.998860125	-10.377141119 Hartree
42	CR(1)Cl9 s(100.00%)	1.999999887	-100.358236632 Hartree
43	CR(2)Cl9 s(100.00%)p0.00(0.00%)	1.999710321	-10.779535141 Hartree
44	CR(3)Cl9 s(0.00%)p1.00(100.00%)	1.999909046	-7.440664462 Hartree
45	CR(4)Cl9 s(0.00%)p1.00(100.00%)	1.999962758	-7.435182900 Hartree
46	CR(5)Cl9 s(0.00%)p1.00(100.00%)	1.999966177	-7.436466311 Hartree
47	LP*(1)C2 s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.789485708	-0.293410994 Hartree
48	LP(1)Cl9 s(81.82%)p0.22(18.16%)d0.00(0.02%)	1.993101547	-1.119915726 Hartree
49	LP(2)Cl9 s(0.15%)p99.99(99.82%)d0.22(0.03%)	1.962018852	-0.519225200 Hartree
50	LP(3)Cl9 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.745406760	-0.514852508 Hartree
51	RY*(1)C1 s(0.18%)p99.99(92.76%)d39.28(7.06%)	0.005097311	1.082436048 Hartree
52	RY*(2)C1 s(0.15%)p99.99(98.65%)d7.84(1.19%)	0.003027149	0.533549664 Hartree
53	RY*(3)C1 s(0.00%)p1.00(9.08%)d10.01(90.92%)	0.000337882	1.623126835 Hartree
54	RY*(4)C1 s(94.18%)p0.00(0.09%)d0.06(5.72%)	0.000271655	1.009702200 Hartree
55	RY*(5)C1 s(0.00%)p1.00(79.04%)d0.27(20.96%)	0.000247222	0.679607667 Hartree
56	RY*(6)C1 s(2.62%)p0.52(1.36%)d36.63(96.02%)	0.000096827	2.135599224 Hartree
57	RY*(7)C1 s(52.13%)p0.02(0.99%)d0.90(46.88%)	0.000047221	3.214332906 Hartree
58	RY*(8)C1 s(0.00%)p1.00(11.94%)d7.38(88.06%)	0.000000892	1.497896853 Hartree
59	RY*(9)C1 s(13.79%)p0.45(6.25%)d5.80(79.96%)	0.000010699	2.071427097 Hartree
60	RY*(10)C1 s(36.97%)p0.00(0.01%)d1.71(63.03%)	0.000006667	2.704124368 Hartree
61	RY*(1)C2 s(0.69%)p99.99(91.30%)d11.62(8.01%)	0.004917394	1.098893365 Hartree
62	RY*(2)C2 s(0.00%)p1.00(98.40%)d0.02(1.60%)	0.002531108	0.549417925 Hartree
63	RY*(3)C2 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000552137	1.733609948 Hartree
64	RY*(4)C2 s(90.25%)p0.00(0.07%)d0.11(9.68%)	0.000180332	0.915141074 Hartree
65	RY*(5)C2 s(0.00%)p1.00(83.77%)d0.19(16.23%)	0.000166297	0.590733115 Hartree
66	RY*(6)C2 s(0.36%)p4.59(1.64%)d99.99(98.00%)	0.000122105	2.132982996 Hartree
67	RY*(7)C2 s(55.00%)p0.01(0.76%)d0.80(44.24%)	0.000046499	3.222733391 Hartree
68	RY*(8)C2 s(29.37%)p0.22(6.46%)d2.18(64.17%)	0.000009778	2.332655906 Hartree
69	RY*(9)C2 s(0.00%)p1.00(16.26%)d5.15(83.74%)	0.000000124	1.430416336 Hartree
70	RY*(10)C2 s(24.37%)p0.06(1.46%)d3.04(74.17%)	0.000007238	2.427298788 Hartree
71	RY*(1)C3 s(0.12%)p99.99(92.76%)d58.82(7.12%)	0.005072927	1.081567749 Hartree
72	RY*(2)C3 s(0.16%)p99.99(98.62%)d7.62(1.22%)	0.003075639	0.530049479 Hartree
73	RY*(3)C3 s(0.00%)p1.00(37.64%)d1.66(62.36%)	0.000316996	1.251668425 Hartree
74	RY*(4)C3 s(0.00%)p1.00(52.37%)d0.91(47.63%)	0.000292659	1.028380463 Hartree
75	RY*(5)C3 s(94.11%)p0.00(0.10%)d0.06(5.79%)	0.000252476	1.036439632 Hartree
76	RY*(6)C3 s(3.68%)p0.38(1.39%)d25.78(94.93%)	0.000092427	2.148850683 Hartree
77	RY*(7)C3 s(49.27%)p0.02(1.00%)d1.01(49.73%)	0.000045339	3.133884656 Hartree
78	RY*(8)C3 s(13.14%)p0.47(6.23%)d6.13(80.63%)	0.000010352	2.065177928 Hartree
79	RY*(9)C3 s(0.00%)p1.00(10.05%)d8.95(89.95%)	0.000000009	1.520744115 Hartree
80	RY*(10)C3 s(39.54%)p0.00(0.01%)d1.53(60.46%)	0.000006902	2.757643921 Hartree
81	RY*(1)C4 s(0.22%)p99.99(92.66%)d32.62(7.12%)	0.004939827	1.047904321 Hartree
82	RY*(2)C4 s(0.76%)p99.99(95.92%)d4.34(3.31%)	0.002651862	0.624433111 Hartree
83	RY*(3)C4 s(0.00%)p1.00(30.35%)d2.29(69.65%)	0.000755488	1.335029014 Hartree
84	RY*(4)C4 s(0.00%)p1.00(59.06%)d0.69(40.94%)	0.000293322	0.914441899 Hartree
85	RY*(5)C4 s(94.36%)p0.02(1.62%)d0.04(4.02%)	0.000265262	0.930379680 Hartree
86	RY*(6)C4 s(6.86%)p0.42(2.91%)d13.15(90.23%)	0.000082911	2.166488630 Hartree
87	RY*(7)C4 s(43.57%)p0.05(2.13%)d1.25(54.30%)	0.000040353	2.847578553 Hartree
88	RY*(8)C4 s(9.57%)p0.50(4.83%)d8.94(85.60%)	0.000021995	2.302932716 Hartree
89	RY*(9)C4 s(0.00%)p1.00(10.65%)d8.39(89.35%)	0.000002778	1.502423933 Hartree
90	RY*(10)C4 s(44.71%)p0.00(0.01%)d1.24(55.28%)	0.000008351	2.866839725 Hartree
91	RY*(1)C5 s(0.29%)p99.99(96.13%)d12.53(3.58%)	0.006684982	0.973282978 Hartree
92	RY*(2)C5 s(4.30%)p20.97(90.21%)d1.28(5.49%)	0.004493994	1.037971510 Hartree
93	RY*(3)C5 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000671598	1.685507913 Hartree
94	RY*(4)C5 s(92.87%)p0.05(4.67%)d0.03(2.46%)	0.000651703	0.787938893 Hartree
95	RY*(5)C5 s(0.00%)p1.00(99.54%)d0.00(0.46%)	0.000554133	0.491774007 Hartree
96	RY*(6)C5 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000266518	1.702170824 Hartree
97	RY*(7)C5 s(31.09%)p0.13(3.93%)d2.09(64.98%)	0.000178370	2.709861567 Hartree
98	RY*(8)C5 s(2.76%)p1.15(3.18%)d34.06(94.05%)	0.000119447	2.165126218 Hartree
99	RY*(9)C5 s(49.79%)p0.04(1.78%)d0.97(48.43%)	0.000047697	3.148926506 Hartree
100	RY*(10)C5 s(18.94%)p0.01(0.15%)d4.27(80.90%)	0.000015740	2.386636552 Hartree
101	RY*(1)C6 s(0.26%)p99.99(93.44%)d24.60(6.30%)	0.004936678	0.999560246 Hartree
102	RY*(2)C6 s(0.60%)p99.99(96.30%)d5.17(3.10%)	0.003110092	0.646674222 Hartree
103	RY*(3)C6 s(0.00%)p1.00(49.91%)d1.00(50.09%)	0.000820458	1.080588639 Hartree
104	RY*(4)C6 s(93.91%)p0.01(1.37%)d0.05(4.73%)	0.000273962	0.965397136 Hartree
105	RY*(5)C6 s(0.00%)p1.00(39.17%)d1.55(60.83%)	0.000218734	1.178445262 Hartree
106	RY*(6)C6 s(5.43%)p0.29(1.59%)d17.12(92.98%)	0.000080053	2.176786135 Hartree
107	RY*(7)C6 s(67.34%)p0.01(0.54%)d0.48(32.12%)	0.000038577	3.407722887 Hartree
108	RY*(8)C6 s(4.78%)p1.41(6.76%)d18.49(88.46%)	0.000031133	2.032001765 Hartree
109	RY*(9)C6 s(0.00%)p1.00(10.98%)d8.11(89.02%)	0.000000157	1.510868977 Hartree
110	RY*(10)C6 s(27.74%)p0.00(0.08%)d2.60(72.18%)	0.000008322	2.581992667 Hartree
111	RY*(1)H7 s(100.00%)	0.001187644	0.411016742 Hartree
112	RY*(1)C8 s(0.08%)p99.99(95.89%)d52.30(4.03%)	0.006505118	0.729088468 Hartree
113	RY*(2)C8 s(4.42%)p18.89(83.40%)d2.76(12.18%)	0.005420656	0.664242019 Hartree
114	RY*(3)C8 s(0.00%)p1.00(32.74%)d2.05(67.26%)	0.002530245	1.184428388 Hartree
115	RY*(4)C8 s(48.82%)p0.18(8.69%)d0.87(42.49%)	0.001177773	1.252887129 Hartree
116	RY*(5)C8 s(31.43%)p0.13(4.03%)d2.05(64.54%)	0.000185245	1.574036626 Hartree
117	RY*(6)C8 s(0.00%)p1.00(62.40%)d0.60(37.60%)	0.000120900	0.782071551 Hartree
118	RY*(7)C8 s(66.38%)p0.01(0.57%)d0.50(33.05%)	0.000041549	3.217987338 Hartree
119	RY*(8)C8 s(0.00%)p1.00(4.93%)d19.30(95.07%)	0.000011930	1.490919005 Hartree
120	RY*(9)C8 s(14.91%)p0.51(7.57%)d5.20(77.52%)	0.000012790	1.711047128 Hartree
121	RY*(10)C8 s(34.03%)p0.00(0.07%)d1.94(65.90%)	0.000009011	2.491337578 Hartree
122	RY*(1)Cl9 s(0.21%)p99.99(59.94%)d99.99(39.85%)	0.002981254	0.447459759 Hartree
123	RY*(2)Cl9 s(0.00%)p1.00(43.21%)d1.31(56.79%)	0.002394948	0.474505174 Hartree
124	RY*(3)Cl9 s(22.62%)p2.37(53.70%)d1.05(23.68%)	0.000421890	0.358369517 Hartree
125	RY*(4)Cl9 s(19.18%)p0.30(5.68%)d3.92(75.14%)	0.000064803	0.962030224 Hartree
126	RY*(5)Cl9 s(0.00%)p1.00(47.97%)d1.08(52.03%)	0.000020680	0.546174503 Hartree
127	RY*(6)Cl9 s(0.25%)p99.99(38.39%)d99.99(61.37%)	0.000008011	0.728615910 Hartree
128	RY*(7)Cl9 s(0.11%)p82.04(9.15%)d99.99(90.74%)	0.000015609	0.756818264 Hartree
129	RY*(8)Cl9 s(0.00%)p1.00(8.93%)d10.20(91.07%)	0.000000600	0.644562297 Hartree
130	RY*(9)Cl9 s(59.36%)p0.56(33.07%)d0.13(7.57%)	0.000009122	0.324640371 Hartree
131	RY*(10)Cl9 s(98.00%)p0.01(0.96%)d0.01(1.05%)	0.000000594	3.973355713 Hartree
132	RY*(1)H10 s(100.00%)	0.002040060	0.390897979 Hartree
133	RY*(1)H11 s(100.00%)	0.000892542	0.399040094 Hartree
134	RY*(1)H12 s(100.00%)	0.000632700	0.403392451 Hartree
135	RY*(1)H13 s(100.00%)	0.000647420	0.401476965 Hartree
136	RY*(1)H14 s(100.00%)	0.000633779	0.404107678 Hartree

Natural Bond Orbitals

Display Range		- / 136
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.983423154	-0.879057490 Hartree
2	BD(1)C1-C6	3, 4	1.982826474	-0.900043957 Hartree
3	BD(2)C1-C6	5, 6	1.653338657	-0.441308150 Hartree
4	BD(1)C1-H14	7, 8	1.980670971	-0.698326647 Hartree
5	BD(1)C2-C3	9, 10	1.983331184	-0.882158149 Hartree
6	BD(1)C2-H13	11, 12	1.982821203	-0.706181618 Hartree
7	BD(1)C3-C4	13, 14	1.982227990	-0.900170955 Hartree
8	BD(2)C3-C4	15, 16	1.637392858	-0.441762746 Hartree
9	BD(1)C3-H12	17, 18	1.980200917	-0.698919882 Hartree
10	BD(1)C4-C5	19, 20	1.969693006	-0.875656816 Hartree
11	BD(1)C4-H11	21, 22	1.981706690	-0.718794806 Hartree
12	BD(1)C5-C6	23, 24	1.976029829	-0.879486571 Hartree
13	BD(1)C5-C8	25, 26	1.987006243	-0.956236199 Hartree
14	BD(2)C5-C8	27, 28	1.590417485	-0.477267451 Hartree
15	BD(1)C6-H7	29, 30	1.981038631	-0.714661525 Hartree
16	BD(1)C8-Cl9	31, 32	1.992970905	-0.975677343 Hartree
17	BD(1)C8-H10	33, 34	1.986415902	-0.768363669 Hartree
18	CR(1)C1	35	1.999113371	-10.242044414 Hartree
19	CR(1)C2	36	1.999146950	-10.265786904 Hartree
20	CR(1)C3	37	1.999103252	-10.240946237 Hartree
21	CR(1)C4	38	1.999072609	-10.264663484 Hartree
22	CR(1)C5	39	1.998941062	-10.268753969 Hartree
23	CR(1)C6	40	1.999068889	-10.258653392 Hartree
24	CR(1)C8	41	1.998860125	-10.377141119 Hartree
25	CR(1)Cl9	42	1.999999887	-100.358236632 Hartree
26	CR(2)Cl9	43	1.999710321	-10.779535141 Hartree
27	CR(3)Cl9	44	1.999909046	-7.440664462 Hartree
28	CR(4)Cl9	45	1.999962758	-7.435182900 Hartree
29	CR(5)Cl9	46	1.999966177	-7.436466311 Hartree
30	LP*(1)C2	47	0.789485708	-0.293410994 Hartree
31	LP(1)Cl9	48	1.993101547	-1.119915726 Hartree
32	LP(2)Cl9	49	1.962018852	-0.519225200 Hartree
33	LP(3)Cl9	50	1.745406760	-0.514852508 Hartree
34	RY*(1)C1	51	0.005097311	1.082436048 Hartree
35	RY*(2)C1	52	0.003027149	0.533549664 Hartree
36	RY*(3)C1	53	0.000337882	1.623126835 Hartree
37	RY*(4)C1	54	0.000271655	1.009702200 Hartree
38	RY*(5)C1	55	0.000247222	0.679607667 Hartree
39	RY*(6)C1	56	0.000096827	2.135599224 Hartree
40	RY*(7)C1	57	0.000047221	3.214332906 Hartree
41	RY*(8)C1	58	0.000000892	1.497896853 Hartree
42	RY*(9)C1	59	0.000010699	2.071427097 Hartree
43	RY*(10)C1	60	0.000006667	2.704124368 Hartree
44	RY*(1)C2	61	0.004917394	1.098893365 Hartree
45	RY*(2)C2	62	0.002531108	0.549417925 Hartree
46	RY*(3)C2	63	0.000552137	1.733609948 Hartree
47	RY*(4)C2	64	0.000180332	0.915141074 Hartree
48	RY*(5)C2	65	0.000166297	0.590733115 Hartree
49	RY*(6)C2	66	0.000122105	2.132982996 Hartree
50	RY*(7)C2	67	0.000046499	3.222733391 Hartree
51	RY*(8)C2	68	0.000009778	2.332655906 Hartree
52	RY*(9)C2	69	0.000000124	1.430416336 Hartree
53	RY*(10)C2	70	0.000007238	2.427298788 Hartree
54	RY*(1)C3	71	0.005072927	1.081567749 Hartree
55	RY*(2)C3	72	0.003075639	0.530049479 Hartree
56	RY*(3)C3	73	0.000316996	1.251668425 Hartree
57	RY*(4)C3	74	0.000292659	1.028380463 Hartree
58	RY*(5)C3	75	0.000252476	1.036439632 Hartree
59	RY*(6)C3	76	0.000092427	2.148850683 Hartree
60	RY*(7)C3	77	0.000045339	3.133884656 Hartree
61	RY*(8)C3	78	0.000010352	2.065177928 Hartree
62	RY*(9)C3	79	0.000000009	1.520744115 Hartree
63	RY*(10)C3	80	0.000006902	2.757643921 Hartree
64	RY*(1)C4	81	0.004939827	1.047904321 Hartree
65	RY*(2)C4	82	0.002651862	0.624433111 Hartree
66	RY*(3)C4	83	0.000755488	1.335029014 Hartree
67	RY*(4)C4	84	0.000293322	0.914441899 Hartree
68	RY*(5)C4	85	0.000265262	0.930379680 Hartree
69	RY*(6)C4	86	0.000082911	2.166488630 Hartree
70	RY*(7)C4	87	0.000040353	2.847578553 Hartree
71	RY*(8)C4	88	0.000021995	2.302932716 Hartree
72	RY*(9)C4	89	0.000002778	1.502423933 Hartree
73	RY*(10)C4	90	0.000008351	2.866839725 Hartree
74	RY*(1)C5	91	0.006684982	0.973282978 Hartree
75	RY*(2)C5	92	0.004493994	1.037971510 Hartree
76	RY*(3)C5	93	0.000671598	1.685507913 Hartree
77	RY*(4)C5	94	0.000651703	0.787938893 Hartree
78	RY*(5)C5	95	0.000554133	0.491774007 Hartree
79	RY*(6)C5	96	0.000266518	1.702170824 Hartree
80	RY*(7)C5	97	0.000178370	2.709861567 Hartree
81	RY*(8)C5	98	0.000119447	2.165126218 Hartree
82	RY*(9)C5	99	0.000047697	3.148926506 Hartree
83	RY*(10)C5	100	0.000015740	2.386636552 Hartree
84	RY*(1)C6	101	0.004936678	0.999560246 Hartree
85	RY*(2)C6	102	0.003110092	0.646674222 Hartree
86	RY*(3)C6	103	0.000820458	1.080588639 Hartree
87	RY*(4)C6	104	0.000273962	0.965397136 Hartree
88	RY*(5)C6	105	0.000218734	1.178445262 Hartree
89	RY*(6)C6	106	0.000080053	2.176786135 Hartree
90	RY*(7)C6	107	0.000038577	3.407722887 Hartree
91	RY*(8)C6	108	0.000031133	2.032001765 Hartree
92	RY*(9)C6	109	0.000000157	1.510868977 Hartree
93	RY*(10)C6	110	0.000008322	2.581992667 Hartree
94	RY*(1)H7	111	0.001187644	0.411016742 Hartree
95	RY*(1)C8	112	0.006505118	0.729088468 Hartree
96	RY*(2)C8	113	0.005420656	0.664242019 Hartree
97	RY*(3)C8	114	0.002530245	1.184428388 Hartree
98	RY*(4)C8	115	0.001177773	1.252887129 Hartree
99	RY*(5)C8	116	0.000185245	1.574036626 Hartree
100	RY*(6)C8	117	0.000120900	0.782071551 Hartree
101	RY*(7)C8	118	0.000041549	3.217987338 Hartree
102	RY*(8)C8	119	0.000011930	1.490919005 Hartree
103	RY*(9)C8	120	0.000012790	1.711047128 Hartree
104	RY*(10)C8	121	0.000009011	2.491337578 Hartree
105	RY*(1)Cl9	122	0.002981254	0.447459759 Hartree
106	RY*(2)Cl9	123	0.002394948	0.474505174 Hartree
107	RY*(3)Cl9	124	0.000421890	0.358369517 Hartree
108	RY*(4)Cl9	125	0.000064803	0.962030224 Hartree
109	RY*(5)Cl9	126	0.000020680	0.546174503 Hartree
110	RY*(6)Cl9	127	0.000008011	0.728615910 Hartree
111	RY*(7)Cl9	128	0.000015609	0.756818264 Hartree
112	RY*(8)Cl9	129	0.000000600	0.644562297 Hartree
113	RY*(9)Cl9	130	0.000009122	0.324640371 Hartree
114	RY*(10)Cl9	131	0.000000594	3.973355713 Hartree
115	RY*(1)H10	132	0.002040060	0.390897979 Hartree
116	RY*(1)H11	133	0.000892542	0.399040094 Hartree
117	RY*(1)H12	134	0.000632700	0.403392451 Hartree
118	RY*(1)H13	135	0.000647420	0.401476965 Hartree
119	RY*(1)H14	136	0.000633779	0.404107678 Hartree
120	BD*(1)C1-C2		0.014797674	0.364237430 Hartree
121	BD*(1)C1-C6		0.012855039	0.412460872 Hartree
122	BD*(2)C1-C6		0.168230998	-0.147352777 Hartree
123	BD*(1)C1-H14		0.011208295	0.318850104 Hartree
124	BD*(1)C2-C3		0.014540178	0.371320806 Hartree
125	BD*(1)C2-H13		0.009794664	0.313387043 Hartree
126	BD*(1)C3-C4		0.012765420	0.406729006 Hartree
127	BD*(2)C3-C4		0.186040461	-0.151093554 Hartree
128	BD*(1)C3-H12		0.011324250	0.318109286 Hartree
129	BD*(1)C4-C5		0.024002732	0.315094788 Hartree
130	BD*(1)C4-H11		0.010754672	0.293922225 Hartree
131	BD*(1)C5-C6		0.026188906	0.322038426 Hartree
132	BD*(1)C5-C8		0.030290595	0.344077766 Hartree
133	BD*(2)C5-C8		0.219144189	-0.205889516 Hartree
134	BD*(1)C6-H7		0.012147916	0.299557447 Hartree
135	BD*(1)C8-Cl9		0.014087082	-0.010770471 Hartree
136	BD*(1)C8-H10		0.020373871	0.268796325 Hartree

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