WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C7H6O
Symmetry	CS
Basis	6-31G(d)
RHF Energy	-343.429641175 Hartree
MP2 Energy	-344.48635970143 Hartree
Dipole Moment	3.7237 Debye
Server	batch (273026)
CPU time	103.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.180697
2	C	-0.211287
3	C	-0.171902
4	C	-0.104365
5	C	-0.200411
6	C	-0.211746
7	H	0.211419
8	H	0.217904
9	C	0.333308
10	O	-0.525069
11	H	0.163407
12	H	0.251923
13	H	0.213077
14	H	0.214438

Molecular Orbitals

Display Range		- / 132
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.56157 Hartree
2	-	2	-11.33801 Hartree
3	-	2	-11.26147 Hartree
4	-	2	-11.25856 Hartree
5	-	2	-11.25397 Hartree
6	-	2	-11.25162 Hartree
7	-	2	-11.25155 Hartree
8	-	2	-11.24944 Hartree
9	-	2	-1.37686 Hartree
10	-	2	-1.16640 Hartree
11	-	2	-1.04572 Hartree
12	-	2	-1.02874 Hartree
13	-	2	-0.89000 Hartree
14	-	2	-0.84179 Hartree
15	-	2	-0.78779 Hartree
16	-	2	-0.71458 Hartree
17	-	2	-0.67274 Hartree
18	-	2	-0.64700 Hartree
19	-	2	-0.61466 Hartree
20	-	2	-0.60709 Hartree
21	-	2	-0.60015 Hartree
22	-	2	-0.54537 Hartree
23	-	2	-0.52517 Hartree
24	-	2	-0.50600 Hartree
25	-	2	-0.49331 Hartree
26	-	2	-0.42407 Hartree
27	-	2	-0.34973 Hartree
28	-	2	-0.34602 Hartree
29	-	0	0.07807 Hartree
30	-	0	0.12968 Hartree
31	-	0	0.21426 Hartree
32	-	0	0.22850 Hartree
33	-	0	0.25602 Hartree
34	-	0	0.29486 Hartree
35	-	0	0.30130 Hartree
36	-	0	0.32480 Hartree
37	-	0	0.32754 Hartree
38	-	0	0.36369 Hartree
39	-	0	0.41438 Hartree
40	-	0	0.43754 Hartree
41	-	0	0.46727 Hartree
42	-	0	0.49080 Hartree
43	-	0	0.50620 Hartree
44	-	0	0.56264 Hartree
45	-	0	0.69195 Hartree
46	-	0	0.72545 Hartree
47	-	0	0.72777 Hartree
48	-	0	0.74965 Hartree
49	-	0	0.75303 Hartree
50	-	0	0.76403 Hartree
51	-	0	0.76470 Hartree
52	-	0	0.80696 Hartree
53	-	0	0.81371 Hartree
54	-	0	0.82360 Hartree
55	-	0	0.82643 Hartree
56	-	0	0.85658 Hartree
57	-	0	0.86042 Hartree
58	-	0	0.89383 Hartree
59	-	0	0.93307 Hartree
60	-	0	0.95896 Hartree
61	-	0	1.00395 Hartree
62	-	0	1.04744 Hartree
63	-	0	1.07281 Hartree
64	-	0	1.08135 Hartree
65	-	0	1.09926 Hartree
66	-	0	1.10141 Hartree
67	-	0	1.11952 Hartree
68	-	0	1.13284 Hartree
69	-	0	1.17677 Hartree
70	-	0	1.18782 Hartree
71	-	0	1.20370 Hartree
72	-	0	1.23438 Hartree
73	-	0	1.29389 Hartree
74	-	0	1.30039 Hartree
75	-	0	1.30276 Hartree
76	-	0	1.36526 Hartree
77	-	0	1.39288 Hartree
78	-	0	1.42588 Hartree
79	-	0	1.49304 Hartree
80	-	0	1.50385 Hartree
81	-	0	1.56416 Hartree
82	-	0	1.57746 Hartree
83	-	0	1.68216 Hartree
84	-	0	1.69163 Hartree
85	-	0	1.69790 Hartree
86	-	0	1.72865 Hartree
87	-	0	1.75452 Hartree
88	-	0	1.77227 Hartree
89	-	0	1.81707 Hartree
90	-	0	1.84321 Hartree
91	-	0	2.00069 Hartree
92	-	0	2.05130 Hartree
93	-	0	2.05319 Hartree
94	-	0	2.09676 Hartree
95	-	0	2.13718 Hartree
96	-	0	2.16363 Hartree
97	-	0	2.21894 Hartree
98	-	0	2.28299 Hartree
99	-	0	2.28362 Hartree
100	-	0	2.32491 Hartree
101	-	0	2.35302 Hartree
102	-	0	2.37084 Hartree
103	-	0	2.44702 Hartree
104	-	0	2.45312 Hartree
105	-	0	2.45844 Hartree
106	-	0	2.51680 Hartree
107	-	0	2.60105 Hartree
108	-	0	2.61711 Hartree
109	-	0	2.62771 Hartree
110	-	0	2.68170 Hartree
111	-	0	2.68714 Hartree
112	-	0	2.85772 Hartree
113	-	0	2.90831 Hartree
114	-	0	2.91603 Hartree
115	-	0	2.94477 Hartree
116	-	0	3.00301 Hartree
117	-	0	3.06390 Hartree
118	-	0	3.07887 Hartree
119	-	0	3.08403 Hartree
120	-	0	3.18330 Hartree
121	-	0	3.27062 Hartree
122	-	0	3.33438 Hartree
123	-	0	3.49508 Hartree
124	-	0	3.77957 Hartree
125	-	0	4.31078 Hartree
126	-	0	4.49291 Hartree
127	-	0	4.51550 Hartree
128	-	0	4.52835 Hartree
129	-	0	4.62315 Hartree
130	-	0	4.73563 Hartree
131	-	0	4.81037 Hartree
132	-	0	5.11557 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.18983
2	C	-0.24256
3	C	-0.16008
4	C	-0.20467
5	C	-0.18045
6	C	-0.24479
7	H	0.23643
8	H	0.23319
9	C	0.51035
10	O	-0.63198
11	H	0.14442
12	H	0.25677
13	H	0.23717
14	H	0.23605

Natural Atomic Orbitals

Display Range		- / 132
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999090034	-11.100368620 Hartree
2	C1 Val(2S)	0.963300722	-0.184262407 Hartree
3	C1 Ryd(3S)	0.000632093	1.438477710 Hartree
4	C1 Ryd(4S)	0.000016353	4.343766192 Hartree
5	C1 Val(2p)	1.066581661	-0.028582588 Hartree
6	C1 Ryd(3p)	0.006379113	0.910092669 Hartree
7	C1 Val(2p)	1.190528171	-0.055579358 Hartree
8	C1 Ryd(3p)	0.006498327	1.327216612 Hartree
9	C1 Val(2p)	0.950615600	-0.060472787 Hartree
10	C1 Ryd(3p)	0.001366091	0.835534589 Hartree
11	C1 Ryd(3d)	0.001261787	2.701596676 Hartree
12	C1 Ryd(3d)	0.000737677	2.220632080 Hartree
13	C1 Ryd(3d)	0.000643116	2.078534847 Hartree
14	C1 Ryd(3d)	0.001431547	2.689968323 Hartree
15	C1 Ryd(3d)	0.000747606	2.574749202 Hartree
16	C2 Cor(1S)	1.999091837	-11.091780321 Hartree
17	C2 Val(2S)	0.959168351	-0.176827190 Hartree
18	C2 Ryd(3S)	0.000712769	1.422012430 Hartree
19	C2 Ryd(4S)	0.000021488	4.369467614 Hartree
20	C2 Val(2p)	1.132915802	-0.040796911 Hartree
21	C2 Ryd(3p)	0.006530027	1.149631745 Hartree
22	C2 Val(2p)	1.124326488	-0.037415127 Hartree
23	C2 Ryd(3p)	0.006639032	1.105765564 Hartree
24	C2 Val(2p)	1.007028915	-0.068910729 Hartree
25	C2 Ryd(3p)	0.001426973	0.838735046 Hartree
26	C2 Ryd(3d)	0.001434562	2.694629267 Hartree
27	C2 Ryd(3d)	0.000620350	2.148490823 Hartree
28	C2 Ryd(3d)	0.000687793	2.164940783 Hartree
29	C2 Ryd(3d)	0.001227138	2.712826380 Hartree
30	C2 Ryd(3d)	0.000727722	2.585367886 Hartree
31	C3 Cor(1S)	1.999052333	-11.092002921 Hartree
32	C3 Val(2S)	0.954958358	-0.163646687 Hartree
33	C3 Ryd(3S)	0.000702780	1.487185500 Hartree
34	C3 Ryd(4S)	0.000018481	4.331547705 Hartree
35	C3 Val(2p)	1.193304793	-0.050785758 Hartree
36	C3 Ryd(3p)	0.006827857	1.313594903 Hartree
37	C3 Val(2p)	1.069489305	-0.021686803 Hartree
38	C3 Ryd(3p)	0.007167311	1.003588109 Hartree
39	C3 Val(2p)	0.922874145	-0.049665935 Hartree
40	C3 Ryd(3p)	0.001013485	0.841891813 Hartree
41	C3 Ryd(3d)	0.001354720	2.723340634 Hartree
42	C3 Ryd(3d)	0.000595055	2.106415480 Hartree
43	C3 Ryd(3d)	0.000741391	2.220218935 Hartree
44	C3 Ryd(3d)	0.001259918	2.735796434 Hartree
45	C3 Ryd(3d)	0.000724158	2.614639739 Hartree
46	C4 Cor(1S)	1.998940891	-11.090128272 Hartree
47	C4 Val(2S)	0.912608664	-0.151540739 Hartree
48	C4 Ryd(3S)	0.000735726	1.202924698 Hartree
49	C4 Ryd(4S)	0.000050151	4.578469418 Hartree
50	C4 Val(2p)	1.100908117	-0.046865979 Hartree
51	C4 Ryd(3p)	0.006651222	1.350820631 Hartree
52	C4 Val(2p)	1.101001424	-0.063389844 Hartree
53	C4 Ryd(3p)	0.006530709	1.463844819 Hartree
54	C4 Val(2p)	1.071485008	-0.082079238 Hartree
55	C4 Ryd(3p)	0.001387093	0.914681324 Hartree
56	C4 Ryd(3d)	0.001136999	2.824627335 Hartree
57	C4 Ryd(3d)	0.000752485	2.219407572 Hartree
58	C4 Ryd(3d)	0.000308585	2.181114909 Hartree
59	C4 Ryd(3d)	0.001537041	2.805291595 Hartree
60	C4 Ryd(3d)	0.000638430	2.633348090 Hartree
61	C5 Cor(1S)	1.999053713	-11.100058064 Hartree
62	C5 Val(2S)	0.950633873	-0.171607937 Hartree
63	C5 Ryd(3S)	0.000623180	1.555545337 Hartree
64	C5 Ryd(4S)	0.000015734	4.247955774 Hartree
65	C5 Val(2p)	1.126721342	-0.041169538 Hartree
66	C5 Ryd(3p)	0.006002386	1.142054029 Hartree
67	C5 Val(2p)	1.130380128	-0.050158319 Hartree
68	C5 Ryd(3p)	0.006158092	1.155425871 Hartree
69	C5 Val(2p)	0.955030224	-0.065602930 Hartree
70	C5 Ryd(3p)	0.001157225	0.831849193 Hartree
71	C5 Ryd(3d)	0.001438843	2.703121415 Hartree
72	C5 Ryd(3d)	0.000618930	2.156739796 Hartree
73	C5 Ryd(3d)	0.000718982	2.152977188 Hartree
74	C5 Ryd(3d)	0.001161017	2.733732334 Hartree
75	C5 Ryd(3d)	0.000731907	2.607201533 Hartree
76	C6 Cor(1S)	1.999088577	-11.093513395 Hartree
77	C6 Val(2S)	0.957021798	-0.178229917 Hartree
78	C6 Ryd(3S)	0.000728968	1.417562952 Hartree
79	C6 Ryd(4S)	0.000019094	4.367349078 Hartree
80	C6 Val(2p)	1.186869130	-0.054493435 Hartree
81	C6 Ryd(3p)	0.006716025	1.315014697 Hartree
82	C6 Val(2p)	1.068726066	-0.028904309 Hartree
83	C6 Ryd(3p)	0.006756737	0.930761906 Hartree
84	C6 Val(2p)	1.012670787	-0.072235930 Hartree
85	C6 Ryd(3p)	0.001547794	0.835369695 Hartree
86	C6 Ryd(3d)	0.001273824	2.704270843 Hartree
87	C6 Ryd(3d)	0.000653883	2.089954676 Hartree
88	C6 Ryd(3d)	0.000622972	2.219083836 Hartree
89	C6 Ryd(3d)	0.001369180	2.698015028 Hartree
90	C6 Ryd(3d)	0.000726212	2.586052210 Hartree
91	H7 Val(1S)	0.763103658	0.185142742 Hartree
92	H7 Ryd(2S)	0.000468135	0.702704829 Hartree
93	H8 Val(1S)	0.766093725	0.171749817 Hartree
94	H8 Ryd(2S)	0.000715642	0.712019628 Hartree
95	C9 Cor(1S)	1.999409159	-11.206900128 Hartree
96	C9 Val(2S)	0.920071394	-0.192676672 Hartree
97	C9 Ryd(3S)	0.007031917	1.357805210 Hartree
98	C9 Ryd(4S)	0.000097546	3.971091372 Hartree
99	C9 Val(2p)	0.884487378	0.038297774 Hartree
100	C9 Ryd(3p)	0.015449019	1.116789950 Hartree
101	C9 Val(2p)	0.992820722	0.010664723 Hartree
102	C9 Ryd(3p)	0.004219173	0.868094855 Hartree
103	C9 Val(2p)	0.655807382	-0.010635204 Hartree
104	C9 Ryd(3p)	0.001275976	0.764205741 Hartree
105	C9 Ryd(3d)	0.003212438	2.878338065 Hartree
106	C9 Ryd(3d)	0.001703143	2.437967471 Hartree
107	C9 Ryd(3d)	0.000600450	2.167855903 Hartree
108	C9 Ryd(3d)	0.002758618	2.775584039 Hartree
109	C9 Ryd(3d)	0.000710238	2.596180113 Hartree
110	O10 Cor(1S)	1.999810765	-20.299390257 Hartree
111	O10 Val(2S)	1.705528225	-1.136973553 Hartree
112	O10 Ryd(3S)	0.000563593	2.156654532 Hartree
113	O10 Ryd(4S)	0.000026409	3.689519236 Hartree
114	O10 Val(2p)	1.633730124	-0.411591892 Hartree
115	O10 Ryd(3p)	0.000793738	1.544002366 Hartree
116	O10 Val(2p)	1.870435286	-0.436440565 Hartree
117	O10 Ryd(3p)	0.003257914	1.479346930 Hartree
118	O10 Val(2p)	1.398420893	-0.284354965 Hartree
119	O10 Ryd(3p)	0.000336094	1.293516889 Hartree
120	O10 Ryd(3d)	0.005305839	2.479382034 Hartree
121	O10 Ryd(3d)	0.005613039	2.150681003 Hartree
122	O10 Ryd(3d)	0.000938463	2.108308813 Hartree
123	O10 Ryd(3d)	0.005498344	2.487278211 Hartree
124	O10 Ryd(3d)	0.001721752	2.332618508 Hartree
125	H11 Val(1S)	0.853700652	0.092604520 Hartree
126	H11 Ryd(2S)	0.001878574	0.772994803 Hartree
127	H12 Val(1S)	0.742086716	0.210696601 Hartree
128	H12 Ryd(2S)	0.001147108	0.729893367 Hartree
129	H13 Val(1S)	0.762360100	0.189079433 Hartree
130	H13 Ryd(2S)	0.000473633	0.706483823 Hartree
131	H14 Val(1S)	0.763499755	0.183593086 Hartree
132	H14 Ryd(2S)	0.000454868	0.700903806 Hartree

Natural Hybrid Orbitals

Display Range		- / 132
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(35.09%)p1.85(64.82%)d0.00(0.09%)	0.999875193	-0.041859533 Hartree
2	BD(1)C2(C1) 2s(34.87%)p1.87(65.04%)d0.00(0.09%)	0.996457665	-0.039063947 Hartree
3	BD(1)C1(C6) 1s(35.13%)p1.84(64.78%)d0.00(0.09%)	0.997108552	-0.039933875 Hartree
4	BD(1)C6(C1) 6s(35.07%)p1.85(64.84%)d0.00(0.09%)	0.998815172	-0.040970961 Hartree
5	BD(2)C1(C6) 1s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.951913641	-0.064090146 Hartree
6	BD(2)C6(C1) 6s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.014139371	-0.076308496 Hartree
7	BD(1)C1(H14) 1s(29.73%)p2.36(70.16%)d0.00(0.10%)	1.230586651	-0.156426488 Hartree
8	BD(1)H14(C1) 14s(100.00%)	0.763498843	0.184296906 Hartree
9	BD(1)C2(C3) 2s(35.21%)p1.84(64.70%)d0.00(0.09%)	0.995057883	-0.032724721 Hartree
10	BD(1)C3(C2) 3s(35.48%)p1.82(64.43%)d0.00(0.09%)	0.999188491	-0.033697141 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.008515958	-0.072984440 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.923750183	-0.052056252 Hartree
13	BD(1)C2(H13) 2s(29.87%)p2.34(70.03%)d0.00(0.10%)	1.232129875	-0.152493650 Hartree
14	BD(1)H13(C2) 13s(100.00%)	0.762359001	0.189854014 Hartree
15	BD(1)C3(C4) 3s(34.09%)p1.93(65.82%)d0.00(0.09%)	0.973509448	-0.013904488 Hartree
16	BD(1)C4(C3) 4s(34.75%)p1.88(65.17%)d0.00(0.08%)	1.023624693	-0.059603197 Hartree
17	BD(1)C3(H12) 3s(30.38%)p2.29(69.52%)d0.00(0.10%)	1.251369403	-0.159644466 Hartree
18	BD(1)H12(C3) 12s(100.00%)	0.742082086	0.212307234 Hartree
19	BD(1)C4(C5) 4s(34.71%)p1.88(65.21%)d0.00(0.08%)	1.015903823	-0.056031998 Hartree
20	BD(1)C5(C4) 5s(34.78%)p1.87(65.13%)d0.00(0.09%)	0.981336175	-0.026354468 Hartree
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.072030958	-0.084846869 Hartree
22	BD(2)C5(C4) 5s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.955872126	-0.067526266 Hartree
23	BD(1)C4(C9) 4s(30.48%)p2.28(69.42%)d0.00(0.10%)	1.078508647	-0.127758071 Hartree
24	BD(1)C9(C4) 9s(37.12%)p1.69(62.75%)d0.00(0.13%)	0.951368982	-0.042053913 Hartree
25	BD(1)C5(C6) 5s(35.63%)p1.80(64.28%)d0.00(0.09%)	1.004420298	-0.045643235 Hartree
26	BD(1)C6(C5) 6s(34.96%)p1.86(64.95%)d0.00(0.09%)	0.989804961	-0.034631419 Hartree
27	BD(1)C5(H8) 5s(29.53%)p2.38(70.36%)d0.00(0.10%)	1.228134692	-0.162250944 Hartree
28	BD(1)H8(C5) 8s(100.00%)	0.766091555	0.172825043 Hartree
29	BD(1)C6(H7) 6s(29.92%)p2.34(69.98%)d0.00(0.10%)	1.231335845	-0.155121396 Hartree
30	BD(1)H7(C6) 7s(100.00%)	0.763102680	0.185872156 Hartree
31	BD(1)C9(O10) 9s(31.54%)p2.16(68.26%)d0.01(0.19%)	0.679418024	0.121606849 Hartree
32	BD(1)O10(C9) 10s(41.81%)p1.38(57.71%)d0.01(0.48%)	1.319752369	-0.593457914 Hartree
33	BD(2)C9(O10) 9s(0.00%)p1.00(99.71%)d0.00(0.29%)	0.657987263	-0.011449040 Hartree
34	BD(2)O10(C9) 10s(0.00%)p1.00(99.53%)d0.00(0.47%)	1.404992542	-0.288631637 Hartree
35	BD(1)C9(H11) 9s(31.44%)p2.18(68.41%)d0.00(0.15%)	1.179389153	-0.163899519 Hartree
36	BD(1)H11(C9) 11s(100.00%)	0.853654863	0.097083051 Hartree
37	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999092690	-11.100850806 Hartree
38	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999094508	-11.092252437 Hartree
39	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999055905	-11.092470844 Hartree
40	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998938915	-11.090676184 Hartree
41	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999057287	-11.100525475 Hartree
42	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999091307	-11.093987887 Hartree
43	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999412895	-11.206989136 Hartree
44	CR(1)O10 s(100.00%)p0.00(0.00%)	1.999809577	-20.300532386 Hartree
45	LP(1)O10 s(58.13%)p0.72(41.81%)d0.00(0.07%)	1.984403953	-0.945841975 Hartree
46	LP(2)O10 s(0.02%)p99.99(99.74%)d14.30(0.24%)	1.918484308	-0.444340391 Hartree
47	RY*(1)C1 s(0.97%)p97.58(94.73%)d4.42(4.29%)	0.006052088	1.458936339 Hartree
48	RY*(2)C1 s(0.00%)p1.00(99.66%)d0.00(0.34%)	0.003428045	0.876979018 Hartree
49	RY*(3)C1 s(0.00%)p1.00(1.01%)d98.49(98.99%)	0.000894797	2.213775477 Hartree
50	RY*(4)C1 s(0.00%)p1.00(93.57%)d0.07(6.43%)	0.000554044	0.900071424 Hartree
51	RY*(5)C1 s(92.31%)p0.00(0.28%)d0.08(7.41%)	0.000175306	1.475598476 Hartree
52	RY*(6)C1 s(0.86%)p0.50(0.43%)d99.99(98.70%)	0.000119863	2.683455679 Hartree
53	RY*(7)C1 s(99.88%)p0.00(0.10%)d0.00(0.02%)	0.000009308	4.345433341 Hartree
54	RY*(8)C1 s(1.53%)p0.00(0.01%)d64.54(98.47%)	0.000012699	2.600663621 Hartree
55	RY*(9)C1 s(4.50%)p1.11(5.02%)d20.09(90.48%)	0.000007018	2.515078639 Hartree
56	RY*(10)C1 s(0.00%)p1.00(5.51%)d17.16(94.49%)	0.000000002	2.024471973 Hartree
57	RY*(1)C2 s(0.80%)p99.99(94.96%)d5.30(4.24%)	0.006111254	1.466124545 Hartree
58	RY*(2)C2 s(0.05%)p99.99(99.55%)d7.13(0.39%)	0.003554568	0.885954182 Hartree
59	RY*(3)C2 s(0.00%)p1.00(3.43%)d28.18(96.57%)	0.000727490	2.188311730 Hartree
60	RY*(4)C2 s(0.00%)p1.00(90.53%)d0.10(9.47%)	0.000519922	0.943951893 Hartree
61	RY*(5)C2 s(94.48%)p0.00(0.28%)d0.06(5.25%)	0.000235821	1.387118719 Hartree
62	RY*(6)C2 s(0.15%)p3.25(0.50%)d99.99(99.34%)	0.000120886	2.699074735 Hartree
63	RY*(7)C2 s(99.85%)p0.00(0.08%)d0.00(0.07%)	0.000014099	4.440201329 Hartree
64	RY*(8)C2 s(0.49%)p0.02(0.01%)d99.99(99.50%)	0.000012785	2.602536094 Hartree
65	RY*(9)C2 s(4.22%)p1.15(4.85%)d21.53(90.92%)	0.000005871	2.528406489 Hartree
66	RY*(10)C2 s(0.00%)p1.00(6.12%)d15.33(93.88%)	0.000000661	2.023976740 Hartree
67	RY*(1)C3 s(0.06%)p99.99(97.27%)d43.47(2.67%)	0.006995950	1.407225263 Hartree
68	RY*(2)C3 s(0.42%)p99.99(98.15%)d3.41(1.43%)	0.004369126	0.988056175 Hartree
69	RY*(3)C3 s(0.00%)p1.00(33.68%)d1.97(66.32%)	0.000977622	1.766019833 Hartree
70	RY*(4)C3 s(0.00%)p1.00(61.70%)d0.62(38.30%)	0.000495447	1.349631663 Hartree
71	RY*(5)C3 s(91.10%)p0.01(0.46%)d0.09(8.44%)	0.000226986	1.492542347 Hartree
72	RY*(6)C3 s(2.16%)p0.43(0.94%)d44.77(96.90%)	0.000095212	2.701718442 Hartree
73	RY*(7)C3 s(9.56%)p0.32(3.04%)d9.14(87.40%)	0.000023324	2.745402067 Hartree
74	RY*(8)C3 s(95.99%)p0.00(0.36%)d0.04(3.65%)	0.000012191	4.210308784 Hartree
75	RY*(9)C3 s(0.75%)p0.02(0.02%)d99.99(99.24%)	0.000013979	2.636034715 Hartree
76	RY*(10)C3 s(0.00%)p1.00(4.72%)d20.19(95.28%)	0.000000824	2.055265048 Hartree
77	RY*(1)C4 s(2.83%)p33.42(94.51%)d0.94(2.66%)	0.007401249	1.543586196 Hartree
78	RY*(2)C4 s(0.02%)p99.99(97.45%)d99.99(2.52%)	0.005593399	1.386859126 Hartree
79	RY*(3)C4 s(0.00%)p1.00(5.73%)d16.44(94.27%)	0.000877972	2.145287049 Hartree
80	RY*(4)C4 s(0.00%)p1.00(93.32%)d0.07(6.68%)	0.000842270	1.005663063 Hartree
81	RY*(5)C4 s(88.31%)p0.02(1.36%)d0.12(10.33%)	0.000490038	1.375075148 Hartree
82	RY*(6)C4 s(0.00%)p1.00(0.98%)d99.99(99.02%)	0.000181972	2.167021324 Hartree
83	RY*(7)C4 s(4.81%)p0.35(1.68%)d19.43(93.51%)	0.000137013	2.706617825 Hartree
84	RY*(8)C4 s(16.64%)p0.26(4.25%)d4.75(79.11%)	0.000094619	2.880853619 Hartree
85	RY*(9)C4 s(87.03%)p0.01(0.81%)d0.14(12.16%)	0.000032235	4.289379270 Hartree
86	RY*(10)C4 s(0.42%)p0.30(0.13%)d99.99(99.45%)	0.000014742	2.659100018 Hartree
87	RY*(1)C5 s(0.22%)p99.99(96.22%)d16.22(3.56%)	0.006147653	1.462510278 Hartree
88	RY*(2)C5 s(0.40%)p99.99(98.66%)d2.37(0.94%)	0.003469566	0.926646596 Hartree
89	RY*(3)C5 s(0.00%)p1.00(16.35%)d5.11(83.65%)	0.001035292	1.999672246 Hartree
90	RY*(4)C5 s(0.00%)p1.00(79.61%)d0.26(20.39%)	0.000613846	1.094384619 Hartree
91	RY*(5)C5 s(93.94%)p0.00(0.42%)d0.06(5.64%)	0.000212089	1.518587223 Hartree
92	RY*(6)C5 s(0.24%)p5.14(1.24%)d99.99(98.52%)	0.000097171	2.693571558 Hartree
93	RY*(7)C5 s(4.62%)p0.78(3.60%)d19.85(91.78%)	0.000020624	2.571534912 Hartree
94	RY*(8)C5 s(99.88%)p0.00(0.07%)d0.00(0.05%)	0.000009272	4.311634669 Hartree
95	RY*(9)C5 s(0.75%)p0.02(0.01%)d99.99(99.23%)	0.000015389	2.632331323 Hartree
96	RY*(10)C5 s(0.00%)p1.00(4.11%)d23.35(95.89%)	0.000004097	2.049432648 Hartree
97	RY*(1)C6 s(0.71%)p99.99(95.15%)d5.78(4.13%)	0.006226898	1.459455545 Hartree
98	RY*(2)C6 s(0.09%)p99.99(99.54%)d4.08(0.37%)	0.003654740	0.879238978 Hartree
99	RY*(3)C6 s(0.00%)p1.00(10.32%)d8.69(89.68%)	0.000730657	2.088273334 Hartree
100	RY*(4)C6 s(0.00%)p1.00(84.58%)d0.18(15.42%)	0.000625385	1.027306509 Hartree
101	RY*(5)C6 s(94.10%)p0.00(0.24%)d0.06(5.66%)	0.000223146	1.416302677 Hartree
102	RY*(6)C6 s(0.97%)p0.52(0.50%)d99.99(98.53%)	0.000112018	2.694566241 Hartree
103	RY*(7)C6 s(99.80%)p0.00(0.09%)d0.00(0.11%)	0.000011703	4.404500209 Hartree
104	RY*(8)C6 s(0.50%)p0.01(0.01%)d99.99(99.49%)	0.000012860	2.603974168 Hartree
105	RY*(9)C6 s(3.88%)p1.21(4.70%)d23.59(91.43%)	0.000006962	2.530559502 Hartree
106	RY*(10)C6 s(0.00%)p1.00(5.17%)d18.33(94.83%)	0.000000023	2.032900930 Hartree
107	RY*(1)H7 s(100.00%)	0.000469113	0.701975414 Hartree
108	RY*(1)H8 s(100.00%)	0.000717813	0.710944403 Hartree
109	RY*(1)C9 s(13.20%)p6.52(86.07%)d0.06(0.74%)	0.013750702	1.008552837 Hartree
110	RY*(2)C9 s(29.99%)p0.10(3.01%)d2.23(67.00%)	0.004191589	2.381220245 Hartree
111	RY*(3)C9 s(7.32%)p10.63(77.80%)d2.03(14.88%)	0.002346708	1.302031563 Hartree
112	RY*(4)C9 s(0.00%)p1.00(19.05%)d4.25(80.95%)	0.001327427	2.120135497 Hartree
113	RY*(5)C9 s(47.10%)p0.64(30.24%)d0.48(22.66%)	0.000345557	1.803456542 Hartree
114	RY*(6)C9 s(0.00%)p1.00(78.40%)d0.28(21.60%)	0.000064534	1.162786868 Hartree
115	RY*(7)C9 s(77.65%)p0.00(0.29%)d0.28(22.05%)	0.000027825	3.845809006 Hartree
116	RY*(8)C9 s(0.00%)p1.00(2.85%)d34.10(97.15%)	0.000007725	2.087920586 Hartree
117	RY*(9)C9 s(9.29%)p0.34(3.12%)d9.43(87.59%)	0.000011120	2.550875511 Hartree
118	RY*(10)C9 s(15.35%)p0.00(0.04%)d5.51(84.61%)	0.000005046	2.612659317 Hartree
119	RY*(1)O10 s(2.43%)p39.24(95.40%)d0.89(2.17%)	0.003782456	1.561048397 Hartree
120	RY*(2)O10 s(43.26%)p0.33(14.06%)d0.99(42.68%)	0.000335920	2.245082674 Hartree
121	RY*(3)O10 s(0.00%)p1.00(97.34%)d0.03(2.66%)	0.000313618	1.305552735 Hartree
122	RY*(4)O10 s(33.32%)p1.69(56.41%)d0.31(10.27%)	0.000059450	1.498872548 Hartree
123	RY*(5)O10 s(88.54%)p0.12(10.50%)d0.01(0.96%)	0.000009818	3.401131334 Hartree
124	RY*(6)O10 s(3.22%)p5.63(18.10%)d24.47(78.69%)	0.000014291	2.314354375 Hartree
125	RY*(7)O10 s(29.14%)p0.21(6.09%)d2.22(64.77%)	0.000018811	2.997459449 Hartree
126	RY*(8)O10 s(0.00%)p1.00(2.67%)d36.46(97.33%)	0.000001820	2.094214747 Hartree
127	RY*(9)O10 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000000510	2.157015894 Hartree
128	RY*(10)O10 s(0.14%)p1.30(0.18%)d99.99(99.68%)	0.000001035	2.150629439 Hartree
129	RY*(1)H11 s(100.00%)	0.001924363	0.768516271 Hartree
130	RY*(1)H12 s(100.00%)	0.001151738	0.728282735 Hartree
131	RY*(1)H13 s(100.00%)	0.000474733	0.705709242 Hartree
132	RY*(1)H14 s(100.00%)	0.000455780	0.700199986 Hartree

Natural Bond Orbitals

Display Range		- / 132
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	816, 817	1.982226599	-0.924599501 Hartree
2	BD(1)C1-C6	818, 819	1.982030979	-0.927787004 Hartree
3	BD(2)C1-C6	820, 821	1.652691131	-0.313620442 Hartree
4	BD(1)C1-H14	822, 823	1.984652204	-0.715541423 Hartree
5	BD(1)C2-C3	824, 825	1.981574463	-0.928376344 Hartree
6	BD(2)C2-C3	826, 827	1.650863812	-0.310139378 Hartree
7	BD(1)C2-H13	828, 829	1.984498586	-0.709529865 Hartree
8	BD(1)C3-C4	830, 831	1.975828713	-0.919754601 Hartree
9	BD(1)C3-H12	832, 833	1.982793598	-0.706173574 Hartree
10	BD(1)C4-C5	834, 835	1.977870006	-0.929485601 Hartree
11	BD(2)C4-C5	836, 837	1.659044299	-0.318023801 Hartree
12	BD(1)C4-C9	838, 839	1.984801733	-0.887173781 Hartree
13	BD(1)C5-C6	840, 841	1.981381980	-0.930203936 Hartree
14	BD(1)C5-H8	842, 843	1.983636464	-0.719497674 Hartree
15	BD(1)C6-H7	844, 845	1.984622790	-0.712722151 Hartree
16	BD(1)C9-O10	846, 847	1.997036761	-1.351928135 Hartree
17	BD(2)C9-O10	848, 849	1.986213126	-0.506968456 Hartree
18	BD(1)C9-H11	850, 851	1.989037753	-0.733082797 Hartree
19	CR(1)C1	852	1.999092690	-11.100850806 Hartree
20	CR(1)C2	853	1.999094508	-11.092252437 Hartree
21	CR(1)C3	854	1.999055905	-11.092470844 Hartree
22	CR(1)C4	855	1.998938915	-11.090676184 Hartree
23	CR(1)C5	856	1.999057287	-11.100525475 Hartree
24	CR(1)C6	857	1.999091307	-11.093987887 Hartree
25	CR(1)C9	858	1.999412895	-11.206989136 Hartree
26	CR(1)O10	859	1.999809576	-20.300532375 Hartree
27	LP(1)O10	860	1.984403952	-0.945841975 Hartree
28	LP(2)O10	861	1.918484308	-0.444340391 Hartree
29	RY*(1)C1	862	0.006052088	1.458936339 Hartree
30	RY*(2)C1	863	0.003428045	0.876979018 Hartree
31	RY*(3)C1	864	0.000894797	2.213775477 Hartree
32	RY*(4)C1	865	0.000554044	0.900071424 Hartree
33	RY*(5)C1	866	0.000175306	1.475598476 Hartree
34	RY*(6)C1	867	0.000119863	2.683455679 Hartree
35	RY*(7)C1	868	0.000009308	4.345433341 Hartree
36	RY*(8)C1	869	0.000012699	2.600663621 Hartree
37	RY*(9)C1	870	0.000007018	2.515078639 Hartree
38	RY*(10)C1	871	0.000000002	2.024471973 Hartree
39	RY*(1)C2	872	0.006111254	1.466124545 Hartree
40	RY*(2)C2	873	0.003554568	0.885954182 Hartree
41	RY*(3)C2	874	0.000727490	2.188311730 Hartree
42	RY*(4)C2	875	0.000519922	0.943951893 Hartree
43	RY*(5)C2	876	0.000235821	1.387118719 Hartree
44	RY*(6)C2	877	0.000120886	2.699074735 Hartree
45	RY*(7)C2	878	0.000014099	4.440201329 Hartree
46	RY*(8)C2	879	0.000012785	2.602536094 Hartree
47	RY*(9)C2	880	0.000005871	2.528406489 Hartree
48	RY*(10)C2	881	0.000000661	2.023976740 Hartree
49	RY*(1)C3	882	0.006995950	1.407225263 Hartree
50	RY*(2)C3	883	0.004369126	0.988056175 Hartree
51	RY*(3)C3	884	0.000977622	1.766019833 Hartree
52	RY*(4)C3	885	0.000495447	1.349631663 Hartree
53	RY*(5)C3	886	0.000226986	1.492542347 Hartree
54	RY*(6)C3	887	0.000095212	2.701718442 Hartree
55	RY*(7)C3	888	0.000023324	2.745402067 Hartree
56	RY*(8)C3	889	0.000012191	4.210308784 Hartree
57	RY*(9)C3	890	0.000013979	2.636034715 Hartree
58	RY*(10)C3	891	0.000000824	2.055265048 Hartree
59	RY*(1)C4	892	0.007401249	1.543586196 Hartree
60	RY*(2)C4	893	0.005593399	1.386859126 Hartree
61	RY*(3)C4	894	0.000877972	2.145287049 Hartree
62	RY*(4)C4	895	0.000842270	1.005663063 Hartree
63	RY*(5)C4	896	0.000490038	1.375075148 Hartree
64	RY*(6)C4	897	0.000181972	2.167021324 Hartree
65	RY*(7)C4	898	0.000137013	2.706617825 Hartree
66	RY*(8)C4	899	0.000094619	2.880853619 Hartree
67	RY*(9)C4	900	0.000032235	4.289379270 Hartree
68	RY*(10)C4	901	0.000014742	2.659100018 Hartree
69	RY*(1)C5	902	0.006147653	1.462510278 Hartree
70	RY*(2)C5	903	0.003469566	0.926646596 Hartree
71	RY*(3)C5	904	0.001035292	1.999672246 Hartree
72	RY*(4)C5	905	0.000613846	1.094384619 Hartree
73	RY*(5)C5	906	0.000212089	1.518587223 Hartree
74	RY*(6)C5	907	0.000097171	2.693571558 Hartree
75	RY*(7)C5	908	0.000020624	2.571534912 Hartree
76	RY*(8)C5	909	0.000009272	4.311634669 Hartree
77	RY*(9)C5	910	0.000015389	2.632331323 Hartree
78	RY*(10)C5	911	0.000004097	2.049432648 Hartree
79	RY*(1)C6	912	0.006226898	1.459455545 Hartree
80	RY*(2)C6	913	0.003654740	0.879238978 Hartree
81	RY*(3)C6	914	0.000730657	2.088273334 Hartree
82	RY*(4)C6	915	0.000625385	1.027306509 Hartree
83	RY*(5)C6	916	0.000223146	1.416302677 Hartree
84	RY*(6)C6	917	0.000112018	2.694566241 Hartree
85	RY*(7)C6	918	0.000011703	4.404500209 Hartree
86	RY*(8)C6	919	0.000012860	2.603974168 Hartree
87	RY*(9)C6	920	0.000006962	2.530559502 Hartree
88	RY*(10)C6	921	0.000000023	2.032900930 Hartree
89	RY*(1)H7	922	0.000469113	0.701975414 Hartree
90	RY*(1)H8	923	0.000717813	0.710944403 Hartree
91	RY*(1)C9	924	0.013750702	1.008552837 Hartree
92	RY*(2)C9	925	0.004191589	2.381220245 Hartree
93	RY*(3)C9	926	0.002346708	1.302031563 Hartree
94	RY*(4)C9	927	0.001327427	2.120135497 Hartree
95	RY*(5)C9	928	0.000345557	1.803456542 Hartree
96	RY*(6)C9	929	0.000064534	1.162786868 Hartree
97	RY*(7)C9	930	0.000027825	3.845809006 Hartree
98	RY*(8)C9	931	0.000007725	2.087920586 Hartree
99	RY*(9)C9	932	0.000011120	2.550875511 Hartree
100	RY*(10)C9	933	0.000005046	2.612659317 Hartree
101	RY*(1)O10	934	0.003782456	1.561048397 Hartree
102	RY*(2)O10	935	0.000335920	2.245082674 Hartree
103	RY*(3)O10	936	0.000313618	1.305552735 Hartree
104	RY*(4)O10	937	0.000059450	1.498872548 Hartree
105	RY*(5)O10	938	0.000009818	3.401131334 Hartree
106	RY*(6)O10	939	0.000014291	2.314354375 Hartree
107	RY*(7)O10	940	0.000018811	2.997459449 Hartree
108	RY*(8)O10	941	0.000001820	2.094214747 Hartree
109	RY*(9)O10	942	0.000000510	2.157015894 Hartree
110	RY*(10)O10	943	0.000001035	2.150629439 Hartree
111	RY*(1)H11	944	0.001924363	0.768516271 Hartree
112	RY*(1)H12	945	0.001151738	0.728282735 Hartree
113	RY*(1)H13	946	0.000474733	0.705709242 Hartree
114	RY*(1)H14	947	0.000455780	0.700199986 Hartree
115	BD*(1)C1-C2		0.014106258	0.843676021 Hartree
116	BD*(1)C1-C6		0.013892744	0.846882168 Hartree
117	BD*(2)C1-C6		0.313361881	0.173221800 Hartree
118	BD*(1)C1-H14		0.009433291	0.743411840 Hartree
119	BD*(1)C2-C3		0.012671910	0.861954483 Hartree
120	BD*(2)C2-C3		0.281402330	0.185098686 Hartree
121	BD*(1)C2-H13		0.009990290	0.746890229 Hartree
122	BD*(1)C3-C4		0.021305428	0.846246916 Hartree
123	BD*(1)C3-H12		0.010657891	0.758836342 Hartree
124	BD*(1)C4-C5		0.019369991	0.847099135 Hartree
125	BD*(2)C4-C5		0.368858785	0.165650665 Hartree
126	BD*(1)C4-C9		0.045075895	0.717361797 Hartree
127	BD*(1)C5-C6		0.012843278	0.849929283 Hartree
128	BD*(1)C5-H8		0.010589783	0.730071772 Hartree
129	BD*(1)C6-H7		0.009815734	0.743472912 Hartree
130	BD*(1)C9-O10		0.002133632	0.880077070 Hartree
131	BD*(2)C9-O10		0.076766679	0.206887780 Hartree
132	BD*(1)C9-H11		0.044006263	0.666266329 Hartree

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