WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C2H3ClO2
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-688.784293474 Hartree
Dipole Moment	2.8660 Debye
Server	class (386733)
CPU time	28.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.142040
2	C	0.292028
3	O	-0.386459
4	H	0.299858
5	O	-0.386639
6	Cl	-0.015661
7	H	0.169457
8	H	0.169457

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-101.55656
2	-	2	-	-19.19746
3	-	2	-	-19.14073
4	-	2	-	-10.33382
5	-	2	-	-10.2609
6	-	2	-	-9.47059
7	-	2	-	-7.23565
8	-	2	-	-7.22509
9	-	2	-	-7.22509
10	-	2	-	-1.13857
11	-	2	-	-1.05183
12	-	2	-	-0.8779
13	-	2	-	-0.75046
14	-	2	-	-0.62845
15	-	2	-	-0.53066
16	-	2	-	-0.51353
17	-	2	-	-0.51098
18	-	2	-	-0.44065
19	-	2	-	-0.43806
20	-	2	-	-0.43093
21	-	2	-	-0.35455
22	-	2	-	-0.31971
23	-	2	-	-0.31491
24	-	2	-	-0.31019
25	-	0	-	-0.02412
26	-	0	-	-0.02079
27	-	0	-	0.00341
28	-	0	-	0.01401
29	-	0	-	0.04341
30	-	0	-	0.05368
31	-	0	-	0.06132
32	-	0	-	0.07577
33	-	0	-	0.07622
34	-	0	-	0.08608
35	-	0	-	0.09732
36	-	0	-	0.10607
37	-	0	-	0.11666
38	-	0	-	0.15631
39	-	0	-	0.16319
40	-	0	-	0.16518
41	-	0	-	0.19476
42	-	0	-	0.20536
43	-	0	-	0.20542
44	-	0	-	0.2092
45	-	0	-	0.25447
46	-	0	-	0.26404
47	-	0	-	0.26936
48	-	0	-	0.28329
49	-	0	-	0.29057
50	-	0	-	0.31295
51	-	0	-	0.33935
52	-	0	-	0.36885
53	-	0	-	0.39256
54	-	0	-	0.42324
55	-	0	-	0.4391
56	-	0	-	0.44735
57	-	0	-	0.4604
58	-	0	-	0.46897
59	-	0	-	0.48385
60	-	0	-	0.51458
61	-	0	-	0.5244
62	-	0	-	0.52668
63	-	0	-	0.54604
64	-	0	-	0.56839
65	-	0	-	0.60355
66	-	0	-	0.62361
67	-	0	-	0.6593
68	-	0	-	0.71947
69	-	0	-	0.74133
70	-	0	-	0.74931
71	-	0	-	0.76545
72	-	0	-	0.82523
73	-	0	-	0.85354
74	-	0	-	0.96354
75	-	0	-	0.9641
76	-	0	-	0.97971
77	-	0	-	0.99897
78	-	0	-	1.04391
79	-	0	-	1.07222
80	-	0	-	1.10343
81	-	0	-	1.11078
82	-	0	-	1.15704
83	-	0	-	1.15936
84	-	0	-	1.16934
85	-	0	-	1.22561
86	-	0	-	1.246
87	-	0	-	1.2891
88	-	0	-	1.41112
89	-	0	-	1.4665
90	-	0	-	1.50163
91	-	0	-	1.54441
92	-	0	-	1.54738
93	-	0	-	1.58025
94	-	0	-	1.67255
95	-	0	-	1.7417
96	-	0	-	1.85391
97	-	0	-	1.88018
98	-	0	-	1.93024
99	-	0	-	1.94097
100	-	0	-	2.04557
101	-	0	-	2.09281
102	-	0	-	2.09845
103	-	0	-	2.19969
104	-	0	-	2.21322
105	-	0	-	2.25833
106	-	0	-	2.34338
107	-	0	-	2.34446
108	-	0	-	2.37045
109	-	0	-	2.37594
110	-	0	-	2.39763
111	-	0	-	2.41024
112	-	0	-	2.49083
113	-	0	-	2.49832
114	-	0	-	2.52972
115	-	0	-	2.59202
116	-	0	-	2.62787
117	-	0	-	2.7033
118	-	0	-	2.74067
119	-	0	-	2.8112
120	-	0	-	2.83535
121	-	0	-	2.90923
122	-	0	-	3.05359
123	-	0	-	3.1403
124	-	0	-	3.29757
125	-	0	-	3.31318
126	-	0	-	3.32529
127	-	0	-	3.38903
128	-	0	-	3.44346
129	-	0	-	3.45416
130	-	0	-	3.49053
131	-	0	-	3.55463
132	-	0	-	3.61774
133	-	0	-	3.74889
134	-	0	-	3.85506
135	-	0	-	4.15553
136	-	0	-	4.26792
137	-	0	-	4.93395
138	-	0	-	5.03227
139	-	0	-	5.17072
140	-	0	-	5.41053
141	-	0	-	5.73361
142	-	0	-	6.07805
143	-	0	-	6.73118
144	-	0	-	6.78144
145	-	0	-	6.82408
146	-	0	-	6.93021
147	-	0	-	6.96736
148	-	0	-	7.06207
149	-	0	-	7.10621
150	-	0	-	7.18798
151	-	0	-	7.26089
152	-	0	-	7.32352
153	-	0	-	9.75807
154	-	0	-	23.86997
155	-	0	-	24.00919
156	-	0	-	25.88606
157	-	0	-	25.97184
158	-	0	-	26.96923
159	-	0	-	49.89408
160	-	0	-	49.97508
161	-	0	-	215.74974
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.46107
2	C	0.79590
3	O	-0.70307
4	H	0.49555
5	O	-0.57483
6	Cl	-0.02418
7	H	0.23585
8	H	0.23585

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.998998426	-	-10.142715917
2	C1 Val(2S)	1.133461623	-	-0.364514896
3	C1 Ryd(4S)	0.001651700	-	0.975903691
4	C1 Ryd(3S)	0.000290789	-	0.652035095
5	C1 Ryd(5S)	0.000003609	-	23.333008106
6	C1 Val(2p)	0.918363666	-	-0.195844733
7	C1 Ryd(3p)	0.004771934	-	0.698264859
8	C1 Ryd(4p)	0.000490569	-	1.023336488
9	C1 Ryd(5p)	0.000222277	-	2.138757151
10	C1 Val(2p)	1.139747072	-	-0.170197493
11	C1 Ryd(3p)	0.002096971	-	0.558416198
12	C1 Ryd(4p)	0.000177717	-	1.098800374
13	C1 Ryd(5p)	0.000081644	-	2.257468193
14	C1 Val(2p)	1.245270357	-	-0.165580007
15	C1 Ryd(3p)	0.001024418	-	0.566900903
16	C1 Ryd(4p)	0.000092512	-	1.083865803
17	C1 Ryd(5p)	0.000152541	-	2.197171236
18	C1 Ryd(3d)	0.004083873	-	1.321512735
19	C1 Ryd(4d)	0.000116925	-	3.378504433
20	C1 Ryd(3d)	0.002887348	-	0.887811246
21	C1 Ryd(4d)	0.000076837	-	3.171028747
22	C1 Ryd(3d)	0.001276117	-	1.110657973
23	C1 Ryd(4d)	0.000167722	-	3.420602749
24	C1 Ryd(3d)	0.002922807	-	1.176157923
25	C1 Ryd(4d)	0.000099158	-	3.388867727
26	C1 Ryd(3d)	0.002423364	-	1.150160868
27	C1 Ryd(4d)	0.000115069	-	3.372522227
28	C2 Cor(1S)	1.999441752	-	-10.219740432
29	C2 Val(2S)	0.776878151	-	-0.177127123
30	C2 Ryd(3S)	0.004180590	-	0.812920322
31	C2 Ryd(4S)	0.000221749	-	2.133807333
32	C2 Ryd(5S)	0.000045433	-	21.003817937
33	C2 Val(2p)	0.778041067	-	-0.082589432
34	C2 Ryd(4p)	0.007974698	-	1.079132594
35	C2 Ryd(3p)	0.000538804	-	0.329370447
36	C2 Ryd(5p)	0.000206057	-	2.492436573
37	C2 Val(2p)	0.858910595	-	-0.054216885
38	C2 Ryd(4p)	0.016592871	-	1.182193519
39	C2 Ryd(3p)	0.000771809	-	0.450689338
40	C2 Ryd(5p)	0.000138182	-	2.304815826
41	C2 Val(2p)	0.750611917	-	-0.157347144
42	C2 Ryd(4p)	0.001566773	-	0.747711829
43	C2 Ryd(3p)	0.000510547	-	0.270520245
44	C2 Ryd(5p)	0.000230354	-	2.379883152
45	C2 Ryd(4d)	0.002085829	-	3.258360223
46	C2 Ryd(3d)	0.000100468	-	3.172692286
47	C2 Ryd(4d)	0.001112188	-	2.602342469
48	C2 Ryd(3d)	0.000049634	-	2.363565897
49	C2 Ryd(4d)	0.001467959	-	2.699834744
50	C2 Ryd(3d)	0.000039743	-	2.471670816
51	C2 Ryd(4d)	0.001747130	-	3.329390849
52	C2 Ryd(3d)	0.000069467	-	3.022361895
53	C2 Ryd(4d)	0.000326959	-	2.768363884
54	C2 Ryd(3d)	0.000238754	-	2.553657065
55	O3 Cor(1S)	1.999744608	-	-18.985813725
56	O3 Val(2S)	1.686225884	-	-0.969885876
57	O3 Ryd(3S)	0.000608361	-	1.293861660
58	O3 Ryd(4S)	0.000093766	-	2.176621108
59	O3 Ryd(5S)	0.000000136	-	49.223121840
60	O3 Val(2p)	1.458494501	-	-0.361447752
61	O3 Ryd(3p)	0.001992500	-	0.471108638
62	O3 Ryd(4p)	0.000202977	-	1.223453111
63	O3 Ryd(5p)	0.000079350	-	5.112442403
64	O3 Val(2p)	1.707039616	-	-0.367812440
65	O3 Ryd(3p)	0.001955801	-	0.578460845
66	O3 Ryd(4p)	0.000132371	-	1.242911116
67	O3 Ryd(5p)	0.000048828	-	5.070229878
68	O3 Val(2p)	1.827854998	-	-0.364822520
69	O3 Ryd(3p)	0.001210142	-	0.416061406
70	O3 Ryd(4p)	0.000062700	-	1.030924874
71	O3 Ryd(5p)	0.000010862	-	4.737318178
72	O3 Ryd(3d)	0.004413156	-	1.887688240
73	O3 Ryd(4d)	0.000067934	-	6.937968876
74	O3 Ryd(3d)	0.001399786	-	1.479591318
75	O3 Ryd(4d)	0.000034435	-	6.755626639
76	O3 Ryd(3d)	0.002869687	-	1.396080491
77	O3 Ryd(4d)	0.000005909	-	6.685454508
78	O3 Ryd(3d)	0.005211010	-	1.799664291
79	O3 Ryd(4d)	0.000046406	-	6.926945123
80	O3 Ryd(3d)	0.003259522	-	1.673696594
81	O3 Ryd(4d)	0.000003444	-	6.805211224
82	H4 Val(1S)	0.501274775	-	0.066516452
83	H4 Ryd(2S)	0.001461509	-	1.101066572
84	H4 Ryd(3S)	0.000441814	-	1.665825937
85	H4 Ryd(2p)	0.000338742	-	2.285945051
86	H4 Ryd(2p)	0.000325554	-	2.570481673
87	H4 Ryd(2p)	0.000610196	-	1.862200134
88	O5 Cor(1S)	1.999722760	-	-18.864305098
89	O5 Val(2S)	1.699798543	-	-0.922698538
90	O5 Ryd(4S)	0.002179774	-	1.172796203
91	O5 Ryd(3S)	0.000137016	-	1.170709561
92	O5 Ryd(5S)	0.000000340	-	49.570570709
93	O5 Val(2p)	1.809090343	-	-0.292996317
94	O5 Ryd(3p)	0.003676489	-	0.660199907
95	O5 Ryd(4p)	0.000085175	-	0.932542670
96	O5 Ryd(5p)	0.000014885	-	5.119522114
97	O5 Val(2p)	1.601133937	-	-0.329812755
98	O5 Ryd(3p)	0.001024986	-	0.666747623
99	O5 Ryd(4p)	0.000076228	-	1.047456477
100	O5 Ryd(5p)	0.000092566	-	5.574354506
101	O5 Val(2p)	1.434275881	-	-0.277705767
102	O5 Ryd(3p)	0.000655859	-	0.577072154
103	O5 Ryd(4p)	0.000076445	-	0.844835321
104	O5 Ryd(5p)	0.000008276	-	4.958030441
105	O5 Ryd(3d)	0.007141963	-	1.810797247
106	O5 Ryd(4d)	0.000075899	-	6.949692482
107	O5 Ryd(3d)	0.000669222	-	1.484212514
108	O5 Ryd(4d)	0.000004038	-	6.729146989
109	O5 Ryd(3d)	0.005831610	-	1.583491081
110	O5 Ryd(4d)	0.000033586	-	6.846970378
111	O5 Ryd(3d)	0.006694582	-	1.933813789
112	O5 Ryd(4d)	0.000042719	-	6.958013470
113	O5 Ryd(3d)	0.002272904	-	1.676158417
114	O5 Ryd(4d)	0.000009321	-	6.823484969
115	Cl6 Cor(1S)	1.999999936	-	-100.340817184
116	Cl6 Cor(2S)	1.999798798	-	-10.414315862
117	Cl6 Val(3S)	1.858397140	-	-0.977470458
118	Cl6 Ryd(4S)	0.005015744	-	0.604542442
119	Cl6 Ryd(5S)	0.000173192	-	1.405780917
120	Cl6 Ryd(6S)	0.000001468	-	16.880515105
121	Cl6 Ryd(7S)	0.000000002	-	207.748361094
122	Cl6 Cor(2p)	1.999948099	-	-7.229211879
123	Cl6 Val(3p)	1.236423442	-	-0.279234570
124	Cl6 Ryd(4p)	0.004067953	-	0.442370320
125	Cl6 Ryd(5p)	0.000239976	-	0.652305879
126	Cl6 Ryd(6p)	0.000010290	-	5.659722958
127	Cl6 Ryd(7p)	0.000001070	-	22.852183720
128	Cl6 Cor(2p)	1.999993277	-	-7.221019935
129	Cl6 Val(3p)	1.935304234	-	-0.320396317
130	Cl6 Ryd(4p)	0.001684000	-	0.452754664
131	Cl6 Ryd(5p)	0.000214459	-	0.606135021
132	Cl6 Ryd(6p)	0.000004878	-	4.595317588
133	Cl6 Ryd(7p)	0.000000555	-	23.223039362
134	Cl6 Cor(2p)	1.999992744	-	-7.220698898
135	Cl6 Val(3p)	1.972820989	-	-0.324820477
136	Cl6 Ryd(4p)	0.001829691	-	0.407598771
137	Cl6 Ryd(5p)	0.000197350	-	0.573565315
138	Cl6 Ryd(6p)	0.000016016	-	4.493988870
139	Cl6 Ryd(7p)	0.000000566	-	23.235771202
140	Cl6 Ryd(3d)	0.001753104	-	0.951976517
141	Cl6 Ryd(4d)	0.000028638	-	2.509979881
142	Cl6 Ryd(3d)	0.001674046	-	0.861766378
143	Cl6 Ryd(4d)	0.000011650	-	2.448327003
144	Cl6 Ryd(3d)	0.000227295	-	0.726274526
145	Cl6 Ryd(4d)	0.000027795	-	2.195810070
146	Cl6 Ryd(3d)	0.003084286	-	1.229493943
147	Cl6 Ryd(4d)	0.000051897	-	2.648386671
148	Cl6 Ryd(3d)	0.001128929	-	0.902836619
149	Cl6 Ryd(4d)	0.000054050	-	2.350999884
150	H7 Val(1S)	0.762530112	-	-0.004987994
151	H7 Ryd(2S)	0.001030797	-	0.569063950
152	H7 Ryd(3S)	0.000129769	-	2.155182030
153	H7 Ryd(2p)	0.000115614	-	2.001387471
154	H7 Ryd(2p)	0.000139277	-	2.212135393
155	H7 Ryd(2p)	0.000209076	-	2.464337510
156	H8 Val(1S)	0.762530112	-	-0.004987994
157	H8 Ryd(2S)	0.001030797	-	0.569063950
158	H8 Ryd(3S)	0.000129769	-	2.155182030
159	H8 Ryd(2p)	0.000115614	-	2.001387471
160	H8 Ryd(2p)	0.000139277	-	2.212135393
161	H8 Ryd(2p)	0.000209076	-	2.464337510

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(28.16%)p2.55(71.66%)d0.01(0.19%)	1.063154443	-	-0.196097777
2	BD(1)C2(C1) 2s(37.40%)p1.67(62.54%)d0.00(0.05%)	1.002848336	-	-0.176225707
3	BD(1)C1(Cl6) 1s(20.95%)p3.75(78.64%)d0.02(0.42%)	0.920774366	-	-0.266132079
4	BD(1)Cl6(C1) 6s(15.43%)p5.46(84.19%)d0.02(0.38%)	1.079673385	-	-0.317822857
5	BD(1)C1(H7) 1s(25.45%)p2.92(74.44%)d0.00(0.11%)	1.231286151	-	-0.207765304
6	BD(1)H7(C1) 7s(99.98%)p0.00(0.02%)	0.762699591	-	-0.002574514
7	BD(1)C1(H8) 1s(25.45%)p2.92(74.44%)d0.00(0.11%)	1.231286151	-	-0.207765304
8	BD(1)H8(C1) 8s(99.98%)p0.00(0.02%)	0.762699591	-	-0.002574514
9	BD(1)C2(O3) 2s(27.63%)p2.61(72.25%)d0.00(0.12%)	0.705028192	-	-0.107248921
10	BD(1)O3(C2) 3s(33.12%)p2.01(66.56%)d0.01(0.32%)	1.394063338	-	-0.542291615
11	BD(1)C2(O5) 2s(34.93%)p1.86(64.97%)d0.00(0.11%)	0.710804580	-	0.004392734
12	BD(1)O5(C2) 5s(41.56%)p1.39(57.88%)d0.01(0.56%)	1.308304353	-	-0.526036948
13	BD(2)C2(O5) 2s(0.00%)p1.00(99.82%)d0.00(0.18%)	0.752098438	-	-0.156499196
14	BD(2)O5(C2) 5s(0.00%)p1.00(99.57%)d0.00(0.43%)	1.440674142	-	-0.280364531
15	BD(1)O3(H4) 3s(21.51%)p3.63(78.15%)d0.02(0.34%)	1.494086039	-	-0.496533468
16	BD(1)H4(O3) 4s(99.95%)p0.00(0.05%)	0.501468591	-	0.075224357
17	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998994560	-	-10.142736707
18	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999443826	-	-10.219722709
19	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999743966	-	-18.986365059
20	CR(1)O5 s(100.00%)p0.00(0.00%)	1.999720772	-	-18.865888515
21	CR(1)Cl6 s(100.00%)	1.999999936	-	-100.340819794
22	CR(2)Cl6 s(100.00%)p0.00(0.00%)	1.999798476	-	-10.414583708
23	CR(3)Cl6 s(0.00%)p1.00(100.00%)	1.999948008	-	-7.229178266
24	CR(4)Cl6 s(0.00%)p1.00(100.00%)	1.999993259	-	-7.221035220
25	CR(5)Cl6 s(0.00%)p1.00(100.00%)	1.999992717	-	-7.220718589
26	LP(1)O3 s(45.28%)p1.21(54.58%)d0.00(0.14%)	1.977741242	-	-0.659115872
27	LP(2)O3 s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.832330582	-	-0.367364604
28	LP(1)O5 s(58.41%)p0.71(41.48%)d0.00(0.10%)	1.979589276	-	-0.723842310
29	LP(2)O5 s(0.03%)p99.99(99.62%)d12.05(0.35%)	1.840245714	-	-0.292301596
30	LP(1)Cl6 s(84.76%)p0.18(15.23%)d0.00(0.01%)	1.997254785	-	-0.916495750
31	LP(2)Cl6 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.973867223	-	-0.324995731
32	LP(3)Cl6 s(0.15%)p99.99(99.83%)d0.12(0.02%)	1.966705171	-	-0.323929154
33	RY*(1)C1 s(5.07%)p14.16(71.79%)d4.56(23.14%)	0.005417975	-	0.614681178
34	RY*(2)C1 s(0.00%)p1.00(22.02%)d3.54(77.98%)	0.003480612	-	0.769483209
35	RY*(3)C1 s(1.31%)p48.13(63.00%)d27.26(35.69%)	0.003208238	-	0.987653102
36	RY*(4)C1 s(35.91%)p0.70(25.18%)d1.08(38.91%)	0.001433450	-	0.991676044
37	RY*(5)C1 s(45.84%)p0.58(26.46%)d0.60(27.71%)	0.000988815	-	0.884760838
38	RY*(6)C1 s(14.10%)p4.33(61.08%)d1.76(24.82%)	0.000411896	-	0.872487781
39	RY*(7)C1 s(0.00%)p1.00(41.11%)d1.43(58.89%)	0.000313255	-	1.295410180
40	RY*(8)C1 s(0.23%)p99.99(71.62%)d99.99(28.15%)	0.000106466	-	0.977478964
41	RY*(9)C1 s(12.36%)p3.66(45.24%)d3.43(42.40%)	0.000090224	-	2.212045281
42	RY*(10)C1 s(0.00%)p1.00(56.83%)d0.76(43.17%)	0.000068966	-	2.233644963
43	RY*(11)C1 s(0.38%)p99.99(75.82%)d62.13(23.80%)	0.000021516	-	1.557764045
44	RY*(12)C1 s(76.78%)p0.13(9.78%)d0.18(13.45%)	0.000012730	-	0.926974311
45	RY*(13)C1 s(1.08%)p52.76(56.86%)d39.03(42.06%)	0.000008762	-	2.030997197
46	RY*(14)C1 s(1.87%)p1.13(2.11%)d51.36(96.02%)	0.000000229	-	3.398945420
47	RY*(15)C1 s(0.00%)p1.00(51.08%)d0.96(48.92%)	0.000001339	-	0.793960487
48	RY*(16)C1 s(0.00%)p1.00(17.61%)d4.68(82.39%)	0.000000000	-	2.962743352
49	RY*(17)C1 s(3.14%)p21.12(66.29%)d9.74(30.57%)	0.000004263	-	2.025218388
50	RY*(18)C1 s(0.00%)p1.00(12.24%)d7.17(87.76%)	0.000000039	-	3.111848072
51	RY*(19)C1 s(0.00%)p1.00(99.25%)d0.01(0.75%)	0.000000320	-	1.267473960
52	RY*(20)C1 s(0.33%)p26.24(8.68%)d99.99(90.99%)	0.000000515	-	3.258312839
53	RY*(21)C1 s(99.02%)p0.01(0.58%)d0.00(0.39%)	0.000000031	-	22.660833679
54	RY*(22)C1 s(2.58%)p6.28(16.21%)d31.48(81.21%)	0.000001730	-	3.109005561
55	RY*(1)C2 s(7.36%)p12.54(92.32%)d0.04(0.32%)	0.018536311	-	1.051024347
56	RY*(2)C2 s(5.81%)p12.07(70.14%)d4.14(24.05%)	0.007345979	-	1.516913454
57	RY*(3)C2 s(34.13%)p0.61(20.87%)d1.32(44.99%)	0.002325191	-	2.022930555
58	RY*(4)C2 s(0.00%)p1.00(4.99%)d19.03(95.01%)	0.002198042	-	2.492929094
59	RY*(5)C2 s(1.98%)p20.45(40.59%)d28.94(57.43%)	0.001297858	-	1.949446529
60	RY*(6)C2 s(0.00%)p1.00(61.14%)d0.64(38.86%)	0.001237167	-	1.126220308
61	RY*(7)C2 s(32.68%)p1.56(51.06%)d0.50(16.26%)	0.000497709	-	1.039078112
62	RY*(8)C2 s(44.93%)p0.52(23.49%)d0.70(31.58%)	0.000182800	-	5.360078201
63	RY*(9)C2 s(28.10%)p1.38(38.76%)d1.18(33.14%)	0.000105881	-	2.399015023
64	RY*(10)C2 s(13.90%)p3.98(55.33%)d2.21(30.77%)	0.000054334	-	2.092863568
65	RY*(11)C2 s(0.00%)p1.00(73.23%)d0.37(26.77%)	0.000055466	-	1.096190516
66	RY*(12)C2 s(40.34%)p0.68(27.51%)d0.80(32.15%)	0.000024357	-	10.550221215
67	RY*(13)C2 s(9.46%)p9.11(86.18%)d0.46(4.35%)	0.000001538	-	4.130806900
68	RY*(14)C2 s(0.69%)p20.12(13.94%)d99.99(85.37%)	0.000001442	-	2.954458505
69	RY*(15)C2 s(0.00%)p1.00(54.03%)d0.85(45.97%)	0.000000003	-	1.476122291
70	RY*(16)C2 s(0.00%)p1.00(0.28%)d99.99(99.72%)	0.000000000	-	2.560572258
71	RY*(17)C2 s(12.22%)p5.53(67.56%)d1.65(20.22%)	0.000008329	-	1.666710393
72	RY*(18)C2 s(0.00%)p1.00(9.33%)d9.72(90.67%)	0.000000000	-	2.252638677
73	RY*(19)C2 s(0.00%)p1.00(97.19%)d0.03(2.81%)	0.000000000	-	2.530008060
74	RY*(20)C2 s(5.99%)p0.83(5.00%)d14.86(89.02%)	0.000000470	-	3.244494706
75	RY*(21)C2 s(36.44%)p0.13(4.87%)d1.61(58.69%)	0.000000535	-	7.264500534
76	RY*(22)C2 s(25.99%)p0.10(2.64%)d2.75(71.37%)	0.000002697	-	2.616598778
77	RY*(1)O3 s(7.94%)p11.19(88.83%)d0.41(3.22%)	0.002711909	-	0.823439388
78	RY*(2)O3 s(0.00%)p1.00(86.21%)d0.16(13.79%)	0.000969146	-	0.812773620
79	RY*(3)O3 s(11.46%)p3.62(41.51%)d4.10(47.03%)	0.000787805	-	1.366708185
80	RY*(4)O3 s(1.07%)p56.40(60.17%)d36.33(38.76%)	0.000209204	-	1.071736038
81	RY*(5)O3 s(35.35%)p0.44(15.48%)d1.39(49.16%)	0.000163222	-	1.935130772
82	RY*(6)O3 s(0.00%)p1.00(33.55%)d1.98(66.45%)	0.000147463	-	1.384760565
83	RY*(7)O3 s(4.14%)p19.89(82.44%)d3.24(13.41%)	0.000073495	-	1.373887608
84	RY*(8)O3 s(0.91%)p94.82(86.61%)d13.66(12.48%)	0.000010441	-	1.307479394
85	RY*(9)O3 s(0.87%)p99.99(98.01%)d1.29(1.12%)	0.000002364	-	5.100407790
86	RY*(10)O3 s(27.02%)p1.01(27.18%)d1.69(45.79%)	0.000007637	-	1.801909529
87	RY*(11)O3 s(0.00%)p1.00(58.30%)d0.72(41.70%)	0.000001055	-	1.107289918
88	RY*(12)O3 s(0.13%)p46.52(6.20%)d99.99(93.66%)	0.000010983	-	1.813430863
89	RY*(13)O3 s(99.90%)p0.00(0.04%)d0.00(0.06%)	0.000000030	-	49.168921222
90	RY*(14)O3 s(0.97%)p4.62(4.47%)d97.77(94.56%)	0.000001008	-	6.598711265
91	RY*(15)O3 s(14.68%)p5.80(85.11%)d0.01(0.21%)	0.000002524	-	4.544326379
92	RY*(16)O3 s(0.00%)p1.00(3.97%)d24.21(96.03%)	0.000000000	-	6.490816350
93	RY*(17)O3 s(0.00%)p1.00(19.84%)d4.04(80.16%)	0.000000184	-	1.323440551
94	RY*(18)O3 s(0.00%)p1.00(0.53%)d99.99(99.47%)	0.000000047	-	6.612070078
95	RY*(19)O3 s(95.56%)p0.04(3.49%)d0.01(0.95%)	0.000004097	-	2.152803403
96	RY*(20)O3 s(0.01%)p1.00(1.08%)d91.44(98.91%)	0.000000236	-	6.578710838
97	RY*(21)O3 s(0.00%)p1.00(97.82%)d0.02(2.18%)	0.000000041	-	4.772448416
98	RY*(22)O3 s(0.07%)p1.01(0.07%)d99.99(99.86%)	0.000000633	-	6.785128495
99	RY*(1)H4 s(91.93%)p0.09(8.07%)	0.001601031	-	1.316267582
100	RY*(2)H4 s(0.00%)p1.00(100.00%)	0.000610196	-	1.862200134
101	RY*(3)H4 s(79.55%)p0.26(20.45%)	0.000490531	-	1.646294307
102	RY*(4)H4 s(22.28%)p3.49(77.72%)	0.000273682	-	2.069823514
103	RY*(5)H4 s(6.28%)p14.92(93.72%)	0.000008558	-	2.582225925
104	RY*(1)O5 s(17.88%)p4.43(79.20%)d0.16(2.91%)	0.004166018	-	0.911715563
105	RY*(2)O5 s(0.00%)p1.00(84.50%)d0.18(15.50%)	0.000726720	-	0.999724391
106	RY*(3)O5 s(57.08%)p0.58(33.21%)d0.17(9.72%)	0.000654323	-	1.354432274
107	RY*(4)O5 s(24.22%)p2.53(61.31%)d0.60(14.47%)	0.000271206	-	0.759380101
108	RY*(5)O5 s(5.51%)p7.86(43.29%)d9.30(51.20%)	0.000154437	-	2.389643664
109	RY*(6)O5 s(0.00%)p1.00(53.75%)d0.86(46.25%)	0.000143569	-	1.108539201
110	RY*(7)O5 s(1.09%)p52.75(57.34%)d38.25(41.57%)	0.000111430	-	2.042903612
111	RY*(8)O5 s(41.00%)p0.26(10.59%)d1.18(48.42%)	0.000025519	-	1.940906147
112	RY*(9)O5 s(0.07%)p99.99(94.23%)d81.58(5.70%)	0.000008034	-	3.558813370
113	RY*(10)O5 s(99.85%)p0.00(0.12%)d0.00(0.02%)	0.000000013	-	49.519115835
114	RY*(11)O5 s(0.13%)p99.99(92.33%)d59.75(7.54%)	0.000000615	-	4.805244572
115	RY*(12)O5 s(0.00%)p1.00(99.64%)d0.00(0.36%)	0.000000006	-	4.944549303
116	RY*(13)O5 s(37.35%)p0.51(18.93%)d1.17(43.72%)	0.000008267	-	1.713947285
117	RY*(14)O5 s(0.80%)p1.73(1.38%)d99.99(97.82%)	0.000001906	-	6.653477685
118	RY*(15)O5 s(0.00%)p1.00(50.12%)d1.00(49.88%)	0.000003881	-	1.240416030
119	RY*(16)O5 s(0.00%)p1.00(1.31%)d75.36(98.69%)	0.000000816	-	6.660596912
120	RY*(17)O5 s(0.00%)p1.00(8.10%)d11.34(91.90%)	0.000001188	-	1.511320266
121	RY*(18)O5 s(0.00%)p1.00(3.02%)d32.09(96.98%)	0.000004595	-	6.561271538
122	RY*(19)O5 s(6.61%)p13.20(87.22%)d0.93(6.17%)	0.000002356	-	1.100033322
123	RY*(20)O5 s(0.00%)p1.00(2.39%)d40.85(97.61%)	0.000001873	-	6.669522914
124	RY*(21)O5 s(8.40%)p2.31(19.40%)d8.59(72.20%)	0.000004228	-	1.835488477
125	RY*(22)O5 s(0.03%)p2.42(0.07%)d99.99(99.90%)	0.000000091	-	6.810491986
126	RY*(1)Cl6 s(0.00%)p1.00(44.32%)d1.26(55.68%)	0.002803940	-	0.594682529
127	RY*(2)Cl6 s(5.76%)p8.70(50.16%)d7.65(44.08%)	0.002531506	-	0.620158949
128	RY*(3)Cl6 s(35.61%)p0.59(21.09%)d1.22(43.30%)	0.000803165	-	0.696616105
129	RY*(4)Cl6 s(48.20%)p0.56(27.21%)d0.51(24.59%)	0.000510055	-	0.716013064
130	RY*(5)Cl6 s(0.00%)p1.00(39.43%)d1.54(60.57%)	0.000119515	-	0.474410877
131	RY*(6)Cl6 s(5.26%)p11.18(58.81%)d6.83(35.93%)	0.000085872	-	0.717263741
132	RY*(7)Cl6 s(2.19%)p23.75(52.02%)d20.91(45.79%)	0.000041096	-	1.020876876
133	RY*(8)Cl6 s(0.06%)p99.99(99.90%)d0.61(0.04%)	0.000000293	-	22.997738607
134	RY*(9)Cl6 s(68.50%)p0.45(30.62%)d0.01(0.88%)	0.000004493	-	1.256587295
135	RY*(10)Cl6 s(4.75%)p5.01(23.82%)d15.03(71.43%)	0.000010116	-	0.809089111
136	RY*(11)Cl6 s(0.19%)p99.99(98.20%)d8.57(1.61%)	0.000000775	-	4.711908421
137	RY*(12)Cl6 s(0.04%)p99.99(99.72%)d5.47(0.24%)	0.000000029	-	23.219933322
138	RY*(13)Cl6 s(0.00%)p1.00(63.52%)d0.57(36.48%)	0.000003404	-	0.711134240
139	RY*(14)Cl6 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000001	-	207.762929192
140	RY*(15)Cl6 s(0.00%)p1.00(97.57%)d0.02(2.43%)	0.000000966	-	4.510403665
141	RY*(16)Cl6 s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.000000037	-	23.353481375
142	RY*(17)Cl6 s(9.32%)p6.75(62.99%)d2.97(27.69%)	0.000009590	-	0.790206375
143	RY*(18)Cl6 s(0.86%)p22.22(19.16%)d92.78(79.98%)	0.000002485	-	2.150131824
144	RY*(19)Cl6 s(16.95%)p3.21(54.45%)d1.69(28.60%)	0.000001953	-	1.000840354
145	RY*(20)Cl6 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000000605	-	2.462185597
146	RY*(21)Cl6 s(0.00%)p1.00(47.69%)d1.10(52.31%)	0.000008963	-	0.614154315
147	RY*(22)Cl6 s(0.00%)p1.00(7.51%)d12.32(92.49%)	0.000000772	-	2.222844483
148	RY*(23)Cl6 s(99.31%)p0.00(0.35%)d0.00(0.34%)	0.000000033	-	16.704736049
149	RY*(24)Cl6 s(0.19%)p7.00(1.34%)d99.99(98.46%)	0.000001853	-	2.670352918
150	RY*(25)Cl6 s(0.89%)p99.99(98.04%)d1.20(1.07%)	0.000002625	-	5.386842203
151	RY*(26)Cl6 s(1.56%)p1.84(2.88%)d61.21(95.56%)	0.000000459	-	2.465876723
152	RY*(1)H7 s(95.45%)p0.05(4.55%)	0.001084958	-	0.689315006
153	RY*(2)H7 s(72.32%)p0.38(27.68%)	0.000154643	-	2.129687483
154	RY*(3)H7 s(0.58%)p99.99(99.42%)	0.000101067	-	1.956266344
155	RY*(4)H7 s(22.05%)p3.53(77.95%)	0.000073322	-	2.141658196
156	RY*(5)H7 s(9.62%)p9.40(90.38%)	0.000041063	-	2.482765845
157	RY*(1)H8 s(95.45%)p0.05(4.55%)	0.001084958	-	0.689315006
158	RY*(2)H8 s(72.32%)p0.38(27.68%)	0.000154643	-	2.129687483
159	RY*(3)H8 s(0.58%)p99.99(99.42%)	0.000101067	-	1.956266344
160	RY*(4)H8 s(22.05%)p3.53(77.95%)	0.000073322	-	2.141658196
161	RY*(5)H8 s(9.62%)p9.40(90.38%)	0.000041063	-	2.482765845

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	2788, 2789	1.984333900	-	-0.697081680
2	BD(1)C1-Cl6	2790, 2791	1.990845323	-	-0.688060474
3	BD(1)C1-H7	2792, 2793	1.975105425	-	-0.563711371
4	BD(1)C1-H8	2794, 2795	1.975105425	-	-0.563711371
5	BD(1)C2-O3	2796, 2797	1.994359297	-	-0.959104984
6	BD(1)C2-O5	2798, 2799	1.997487988	-	-1.134938576
7	BD(2)C2-O5	2800, 2801	1.992251296	-	-0.417607539
8	BD(1)O3-H4	2802, 2803	1.985654266	-	-0.779824943
9	CR(1)C1	2804	1.998994560	-	-10.142736707
10	CR(1)C2	2805	1.999443826	-	-10.219722709
11	CR(1)O3	2806	1.999743966	-	-18.986365059
12	CR(1)O5	2807	1.999720772	-	-18.865888515
13	CR(1)Cl6	2808	1.999999936	-	-100.340819794
14	CR(2)Cl6	2809	1.999798476	-	-10.414583708
15	CR(3)Cl6	2810	1.999948008	-	-7.229178266
16	CR(4)Cl6	2811	1.999993259	-	-7.221035220
17	CR(5)Cl6	2812	1.999992716	-	-7.220718585
18	LP(1)O3	2813	1.977741242	-	-0.659115872
19	LP(2)O3	2814	1.832330582	-	-0.367364604
20	LP(1)O5	2815	1.979589276	-	-0.723842310
21	LP(2)O5	2816	1.840245714	-	-0.292301596
22	LP(1)Cl6	2817	1.997254785	-	-0.916495750
23	LP(2)Cl6	2818	1.973867222	-	-0.324995731
24	LP(3)Cl6	2819	1.966705171	-	-0.323929154
25	RY*(1)C1	2820	0.005417975	-	0.614681178
26	RY*(2)C1	2821	0.003480612	-	0.769483209
27	RY*(3)C1	2822	0.003208238	-	0.987653102
28	RY*(4)C1	2823	0.001433450	-	0.991676044
29	RY*(5)C1	2824	0.000988815	-	0.884760838
30	RY*(6)C1	2825	0.000411896	-	0.872487781
31	RY*(7)C1	2826	0.000313255	-	1.295410180
32	RY*(8)C1	2827	0.000106466	-	0.977478964
33	RY*(9)C1	2828	0.000090224	-	2.212045281
34	RY*(10)C1	2829	0.000068966	-	2.233644963
35	RY*(11)C1	2830	0.000021516	-	1.557764045
36	RY*(12)C1	2831	0.000012730	-	0.926974311
37	RY*(13)C1	2832	0.000008762	-	2.030997197
38	RY*(14)C1	2833	0.000000229	-	3.398945420
39	RY*(15)C1	2834	0.000001339	-	0.793960487
40	RY*(16)C1	2835	0.000000000	-	2.962743352
41	RY*(17)C1	2836	0.000004263	-	2.025218388
42	RY*(18)C1	2837	0.000000039	-	3.111848072
43	RY*(19)C1	2838	0.000000320	-	1.267473960
44	RY*(20)C1	2839	0.000000515	-	3.258312839
45	RY*(21)C1	2840	0.000000031	-	22.660833679
46	RY*(22)C1	2841	0.000001730	-	3.109005561
47	RY*(1)C2	2842	0.018536311	-	1.051024347
48	RY*(2)C2	2843	0.007345979	-	1.516913454
49	RY*(3)C2	2844	0.002325191	-	2.022930555
50	RY*(4)C2	2845	0.002198042	-	2.492929094
51	RY*(5)C2	2846	0.001297858	-	1.949446529
52	RY*(6)C2	2847	0.001237167	-	1.126220308
53	RY*(7)C2	2848	0.000497709	-	1.039078112
54	RY*(8)C2	2849	0.000182800	-	5.360078201
55	RY*(9)C2	2850	0.000105881	-	2.399015023
56	RY*(10)C2	2851	0.000054334	-	2.092863568
57	RY*(11)C2	2852	0.000055466	-	1.096190516
58	RY*(12)C2	2853	0.000024357	-	10.550221215
59	RY*(13)C2	2854	0.000001538	-	4.130806900
60	RY*(14)C2	2855	0.000001442	-	2.954458505
61	RY*(15)C2	2856	0.000000003	-	1.476122291
62	RY*(16)C2	2857	0.000000000	-	2.560572258
63	RY*(17)C2	2858	0.000008329	-	1.666710393
64	RY*(18)C2	2859	0.000000000	-	2.252638677
65	RY*(19)C2	2860	0.000000000	-	2.530008060
66	RY*(20)C2	2861	0.000000470	-	3.244494706
67	RY*(21)C2	2862	0.000000535	-	7.264500534
68	RY*(22)C2	2863	0.000002697	-	2.616598778
69	RY*(1)O3	2864	0.002711909	-	0.823439388
70	RY*(2)O3	2865	0.000969146	-	0.812773620
71	RY*(3)O3	2866	0.000787805	-	1.366708185
72	RY*(4)O3	2867	0.000209204	-	1.071736038
73	RY*(5)O3	2868	0.000163222	-	1.935130772
74	RY*(6)O3	2869	0.000147463	-	1.384760565
75	RY*(7)O3	2870	0.000073495	-	1.373887608
76	RY*(8)O3	2871	0.000010441	-	1.307479394
77	RY*(9)O3	2872	0.000002364	-	5.100407790
78	RY*(10)O3	2873	0.000007637	-	1.801909529
79	RY*(11)O3	2874	0.000001055	-	1.107289918
80	RY*(12)O3	2875	0.000010983	-	1.813430863
81	RY*(13)O3	2876	0.000000030	-	49.168921222
82	RY*(14)O3	2877	0.000001008	-	6.598711265
83	RY*(15)O3	2878	0.000002524	-	4.544326379
84	RY*(16)O3	2879	0.000000000	-	6.490816350
85	RY*(17)O3	2880	0.000000184	-	1.323440551
86	RY*(18)O3	2881	0.000000047	-	6.612070078
87	RY*(19)O3	2882	0.000004097	-	2.152803403
88	RY*(20)O3	2883	0.000000236	-	6.578710838
89	RY*(21)O3	2884	0.000000041	-	4.772448416
90	RY*(22)O3	2885	0.000000633	-	6.785128495
91	RY*(1)H4	2886	0.001601031	-	1.316267582
92	RY*(2)H4	2887	0.000610196	-	1.862200134
93	RY*(3)H4	2888	0.000490531	-	1.646294307
94	RY*(4)H4	2889	0.000273682	-	2.069823514
95	RY*(5)H4	2890	0.000008558	-	2.582225925
96	RY*(1)O5	2891	0.004166018	-	0.911715563
97	RY*(2)O5	2892	0.000726720	-	0.999724391
98	RY*(3)O5	2893	0.000654323	-	1.354432274
99	RY*(4)O5	2894	0.000271206	-	0.759380101
100	RY*(5)O5	2895	0.000154437	-	2.389643664
101	RY*(6)O5	2896	0.000143569	-	1.108539201
102	RY*(7)O5	2897	0.000111430	-	2.042903612
103	RY*(8)O5	2898	0.000025519	-	1.940906147
104	RY*(9)O5	2899	0.000008034	-	3.558813370
105	RY*(10)O5	2900	0.000000013	-	49.519115835
106	RY*(11)O5	2901	0.000000615	-	4.805244572
107	RY*(12)O5	2902	0.000000006	-	4.944549303
108	RY*(13)O5	2903	0.000008267	-	1.713947285
109	RY*(14)O5	2904	0.000001906	-	6.653477685
110	RY*(15)O5	2905	0.000003881	-	1.240416030
111	RY*(16)O5	2906	0.000000816	-	6.660596912
112	RY*(17)O5	2907	0.000001188	-	1.511320266
113	RY*(18)O5	2908	0.000004595	-	6.561271538
114	RY*(19)O5	2909	0.000002356	-	1.100033322
115	RY*(20)O5	2910	0.000001873	-	6.669522914
116	RY*(21)O5	2911	0.000004228	-	1.835488477
117	RY*(22)O5	2912	0.000000091	-	6.810491986
118	RY*(1)Cl6	2913	0.002803940	-	0.594682529
119	RY*(2)Cl6	2914	0.002531506	-	0.620158949
120	RY*(3)Cl6	2915	0.000803165	-	0.696616105
121	RY*(4)Cl6	2916	0.000510055	-	0.716013064
122	RY*(5)Cl6	2917	0.000119515	-	0.474410877
123	RY*(6)Cl6	2918	0.000085872	-	0.717263741
124	RY*(7)Cl6	2919	0.000041096	-	1.020876876
125	RY*(8)Cl6	2920	0.000000293	-	22.997738607
126	RY*(9)Cl6	2921	0.000004493	-	1.256587295
127	RY*(10)Cl6	2922	0.000010116	-	0.809089111
128	RY*(11)Cl6	2923	0.000000775	-	4.711908421
129	RY*(12)Cl6	2924	0.000000029	-	23.219933322
130	RY*(13)Cl6	2925	0.000003404	-	0.711134240
131	RY*(14)Cl6	2926	0.000000001	-	207.762929192
132	RY*(15)Cl6	2927	0.000000966	-	4.510403665
133	RY*(16)Cl6	2928	0.000000037	-	23.353481375
134	RY*(17)Cl6	2929	0.000009590	-	0.790206375
135	RY*(18)Cl6	2930	0.000002485	-	2.150131824
136	RY*(19)Cl6	2931	0.000001953	-	1.000840354
137	RY*(20)Cl6	2932	0.000000605	-	2.462185597
138	RY*(21)Cl6	2933	0.000008963	-	0.614154315
139	RY*(22)Cl6	2934	0.000000772	-	2.222844483
140	RY*(23)Cl6	2935	0.000000033	-	16.704736049
141	RY*(24)Cl6	2936	0.000001853	-	2.670352918
142	RY*(25)Cl6	2937	0.000002625	-	5.386842203
143	RY*(26)Cl6	2938	0.000000459	-	2.465876723
144	RY*(1)H7	2939	0.001084958	-	0.689315006
145	RY*(2)H7	2940	0.000154643	-	2.129687483
146	RY*(3)H7	2941	0.000101067	-	1.956266344
147	RY*(4)H7	2942	0.000073322	-	2.141658196
148	RY*(5)H7	2943	0.000041063	-	2.482765845
149	RY*(1)H8	2944	0.001084958	-	0.689315006
150	RY*(2)H8	2945	0.000154643	-	2.129687483
151	RY*(3)H8	2946	0.000101067	-	1.956266344
152	RY*(4)H8	2947	0.000073322	-	2.141658196
153	RY*(5)H8	2948	0.000041063	-	2.482765845
154	BD*(1)C1-C2		0.081668878	-	0.324758197
155	BD*(1)C1-Cl6		0.009602428	-	0.104105538
156	BD*(1)C1-H7		0.018880317	-	0.353371553
157	BD*(1)C1-H8		0.018880317	-	0.353371553
158	BD*(1)C2-O3		0.104732233	-	0.309564449
159	BD*(1)C2-O5		0.021620945	-	0.613294361
160	BD*(2)C2-O5		0.200521284	-	-0.019256189
161	BD*(1)O3-H4		0.009900363	-	0.358515833

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