WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₃H₇NO
Symmetry	C1
Basis	6-311+G(2d,p)
RM062X Energy	-248.476304544 Hartree
Dipole Moment	4.1584 Debye
Server	batch (126704)
CPU time	165.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	9.0045370	0.30035902371
b	4.2176727	0.14068641780
c	2.9797586	0.09939404813

Partial Charges

Atom	Symbol	Charge
1	C	-0.456403
2	N	0.188519
3	C	-0.457090
4	H	0.142708
5	H	0.153057
6	H	0.153061
7	C	0.171052
8	O	-0.486253
9	H	0.097757
10	H	0.198403
11	H	0.147604
12	H	0.147586

Molecular Orbitals

Display Range		- / 177
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.58953 Hartree
2	-	2	-14.78346 Hartree
3	-	2	-10.63663 Hartree
4	-	2	-10.58407 Hartree
5	-	2	-10.57028 Hartree
6	-	2	-1.16310 Hartree
7	-	2	-1.05765 Hartree
8	-	2	-0.83354 Hartree
9	-	2	-0.80108 Hartree
10	-	2	-0.65569 Hartree
11	-	2	-0.59926 Hartree
12	-	2	-0.56240 Hartree
13	-	2	-0.55004 Hartree
14	-	2	-0.48780 Hartree
15	-	2	-0.48118 Hartree
16	-	2	-0.47926 Hartree
17	-	2	-0.45634 Hartree
18	-	2	-0.45590 Hartree
19	-	2	-0.33523 Hartree
20	-	2	-0.30829 Hartree
21	-	0	0.00691 Hartree
22	-	0	0.02595 Hartree
23	-	0	0.02838 Hartree
24	-	0	0.03541 Hartree
25	-	0	0.05469 Hartree
26	-	0	0.06109 Hartree
27	-	0	0.06576 Hartree
28	-	0	0.07152 Hartree
29	-	0	0.08039 Hartree
30	-	0	0.09115 Hartree
31	-	0	0.10517 Hartree
32	-	0	0.11920 Hartree
33	-	0	0.13054 Hartree
34	-	0	0.15230 Hartree
35	-	0	0.18771 Hartree
36	-	0	0.19781 Hartree
37	-	0	0.19889 Hartree
38	-	0	0.20992 Hartree
39	-	0	0.21434 Hartree
40	-	0	0.23382 Hartree
41	-	0	0.24123 Hartree
42	-	0	0.25097 Hartree
43	-	0	0.26874 Hartree
44	-	0	0.27068 Hartree
45	-	0	0.28506 Hartree
46	-	0	0.29933 Hartree
47	-	0	0.30583 Hartree
48	-	0	0.32160 Hartree
49	-	0	0.34020 Hartree
50	-	0	0.38757 Hartree
51	-	0	0.41539 Hartree
52	-	0	0.41601 Hartree
53	-	0	0.44071 Hartree
54	-	0	0.47207 Hartree
55	-	0	0.48853 Hartree
56	-	0	0.51652 Hartree
57	-	0	0.53656 Hartree
58	-	0	0.54031 Hartree
59	-	0	0.57634 Hartree
60	-	0	0.59947 Hartree
61	-	0	0.60344 Hartree
62	-	0	0.62139 Hartree
63	-	0	0.65250 Hartree
64	-	0	0.66179 Hartree
65	-	0	0.66571 Hartree
66	-	0	0.68980 Hartree
67	-	0	0.71701 Hartree
68	-	0	0.72236 Hartree
69	-	0	0.72983 Hartree
70	-	0	0.76007 Hartree
71	-	0	0.79531 Hartree
72	-	0	0.83273 Hartree
73	-	0	0.84441 Hartree
74	-	0	0.86858 Hartree
75	-	0	0.92286 Hartree
76	-	0	0.92661 Hartree
77	-	0	0.97696 Hartree
78	-	0	1.01085 Hartree
79	-	0	1.05279 Hartree
80	-	0	1.09320 Hartree
81	-	0	1.11728 Hartree
82	-	0	1.14297 Hartree
83	-	0	1.14361 Hartree
84	-	0	1.17467 Hartree
85	-	0	1.18732 Hartree
86	-	0	1.20673 Hartree
87	-	0	1.22594 Hartree
88	-	0	1.26008 Hartree
89	-	0	1.27953 Hartree
90	-	0	1.33391 Hartree
91	-	0	1.35505 Hartree
92	-	0	1.40268 Hartree
93	-	0	1.41243 Hartree
94	-	0	1.46514 Hartree
95	-	0	1.49035 Hartree
96	-	0	1.50046 Hartree
97	-	0	1.51033 Hartree
98	-	0	1.63478 Hartree
99	-	0	1.66732 Hartree
100	-	0	1.68463 Hartree
101	-	0	1.76706 Hartree
102	-	0	1.76764 Hartree
103	-	0	1.82072 Hartree
104	-	0	1.87242 Hartree
105	-	0	1.87779 Hartree
106	-	0	1.88140 Hartree
107	-	0	1.93528 Hartree
108	-	0	1.94699 Hartree
109	-	0	1.95994 Hartree
110	-	0	1.99084 Hartree
111	-	0	2.06113 Hartree
112	-	0	2.19295 Hartree
113	-	0	2.20439 Hartree
114	-	0	2.21246 Hartree
115	-	0	2.23424 Hartree
116	-	0	2.29840 Hartree
117	-	0	2.35167 Hartree
118	-	0	2.35838 Hartree
119	-	0	2.37255 Hartree
120	-	0	2.37858 Hartree
121	-	0	2.41004 Hartree
122	-	0	2.45335 Hartree
123	-	0	2.49477 Hartree
124	-	0	2.60385 Hartree
125	-	0	2.63614 Hartree
126	-	0	2.67181 Hartree
127	-	0	2.72269 Hartree
128	-	0	2.72868 Hartree
129	-	0	2.76568 Hartree
130	-	0	2.86095 Hartree
131	-	0	2.86751 Hartree
132	-	0	2.89545 Hartree
133	-	0	3.02246 Hartree
134	-	0	3.13533 Hartree
135	-	0	3.16196 Hartree
136	-	0	3.20004 Hartree
137	-	0	3.28916 Hartree
138	-	0	3.30798 Hartree
139	-	0	3.35550 Hartree
140	-	0	3.36614 Hartree
141	-	0	3.38838 Hartree
142	-	0	3.44096 Hartree
143	-	0	3.46589 Hartree
144	-	0	3.53532 Hartree
145	-	0	3.55407 Hartree
146	-	0	3.60075 Hartree
147	-	0	3.65234 Hartree
148	-	0	3.72010 Hartree
149	-	0	3.79972 Hartree
150	-	0	3.80868 Hartree
151	-	0	3.88005 Hartree
152	-	0	4.00534 Hartree
153	-	0	4.03957 Hartree
154	-	0	4.17954 Hartree
155	-	0	4.25214 Hartree
156	-	0	4.26268 Hartree
157	-	0	4.28862 Hartree
158	-	0	5.06321 Hartree
159	-	0	5.07400 Hartree
160	-	0	5.07927 Hartree
161	-	0	5.18792 Hartree
162	-	0	5.19320 Hartree
163	-	0	5.19985 Hartree
164	-	0	5.38718 Hartree
165	-	0	5.47010 Hartree
166	-	0	5.81570 Hartree
167	-	0	6.16848 Hartree
168	-	0	6.83614 Hartree
169	-	0	6.88710 Hartree
170	-	0	7.03742 Hartree
171	-	0	7.23258 Hartree
172	-	0	7.24909 Hartree
173	-	0	24.06065 Hartree
174	-	0	24.15596 Hartree
175	-	0	24.18225 Hartree
176	-	0	35.60511 Hartree
177	-	0	50.12560 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.36591
2	N	-0.53517
3	C	-0.34699
4	H	0.20431
5	H	0.19058
6	H	0.19058
7	C	0.57150
8	O	-0.64087
9	H	0.11357
10	H	0.23777
11	H	0.19031
12	H	0.19031

Natural Atomic Orbitals

Display Range		- / 177
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999992916	-10.570230630 Hartree
2	C1 Val(2s)	1.067753805	-0.194855475 Hartree
3	C1 Ryd(3s)	0.000744576	0.982645304 Hartree
4	C1 Ryd(4s)	0.000102558	2.480667061 Hartree
5	C1 Ryd(5s)	0.000002326	21.049290360 Hartree
6	C1 Val(2p)	1.237846334	-0.130939474 Hartree
7	C1 Ryd(3p)	0.002648890	0.719031392 Hartree
8	C1 Ryd(4p)	0.000056943	1.360742866 Hartree
9	C1 Ryd(5p)	0.000012301	2.536573840 Hartree
10	C1 Val(2p)	0.853623112	-0.059001050 Hartree
11	C1 Ryd(3p)	0.002188638	0.664372173 Hartree
12	C1 Ryd(4p)	0.000069382	2.181897942 Hartree
13	C1 Ryd(5p)	0.000053566	2.930221415 Hartree
14	C1 Val(2p)	1.193677691	-0.122783357 Hartree
15	C1 Ryd(3p)	0.001180077	0.638974616 Hartree
16	C1 Ryd(4p)	0.000204015	1.108887055 Hartree
17	C1 Ryd(5p)	0.000022061	2.377451667 Hartree
18	C1 Ryd(3d)	0.000375509	1.929138809 Hartree
19	C1 Ryd(4d)	0.000182007	3.085115222 Hartree
20	C1 Ryd(3d)	0.001462046	1.857912145 Hartree
21	C1 Ryd(4d)	0.000049334	2.985391586 Hartree
22	C1 Ryd(3d)	0.000642934	1.777715899 Hartree
23	C1 Ryd(4d)	0.000045364	2.771610052 Hartree
24	C1 Ryd(3d)	0.001633143	2.002177545 Hartree
25	C1 Ryd(4d)	0.000023952	3.286330693 Hartree
26	C1 Ryd(3d)	0.001302711	1.951264646 Hartree
27	C1 Ryd(4d)	0.000010931	3.182377041 Hartree
28	N2 Cor(1s)	1.999998321	-14.783417074 Hartree
29	N2 Val(2s)	1.227425353	-0.468534893 Hartree
30	N2 Ryd(3s)	0.000798556	1.662695174 Hartree
31	N2 Ryd(4s)	0.000394385	0.735934358 Hartree
32	N2 Ryd(5s)	0.000000410	35.028571496 Hartree
33	N2 Val(2p)	1.310171038	-0.256460011 Hartree
34	N2 Ryd(3p)	0.002376519	1.367427677 Hartree
35	N2 Ryd(4p)	0.000460128	0.659716122 Hartree
36	N2 Ryd(5p)	0.000050933	4.511069011 Hartree
37	N2 Val(2p)	1.303964667	-0.254203842 Hartree
38	N2 Ryd(3p)	0.001025406	1.367377528 Hartree
39	N2 Ryd(4p)	0.000349315	0.573317467 Hartree
40	N2 Ryd(5p)	0.000042580	4.231157305 Hartree
41	N2 Val(2p)	1.677787493	-0.303271777 Hartree
42	N2 Ryd(3p)	0.004952204	0.709567610 Hartree
43	N2 Ryd(4p)	0.000084583	0.522002205 Hartree
44	N2 Ryd(5p)	0.000064477	3.814484852 Hartree
45	N2 Ryd(3d)	0.001216557	2.020934777 Hartree
46	N2 Ryd(4d)	0.000260948	5.189434388 Hartree
47	N2 Ryd(3d)	0.000441806	1.611812419 Hartree
48	N2 Ryd(4d)	0.000052488	4.907293127 Hartree
49	N2 Ryd(3d)	0.000268992	1.609991187 Hartree
50	N2 Ryd(4d)	0.000106750	4.876520845 Hartree
51	N2 Ryd(3d)	0.000843399	2.083529171 Hartree
52	N2 Ryd(4d)	0.000229764	5.226683090 Hartree
53	N2 Ryd(3d)	0.001756585	1.883696980 Hartree
54	N2 Ryd(4d)	0.000048022	4.928392326 Hartree
55	C3 Cor(1s)	1.999993170	-10.584028232 Hartree
56	C3 Val(2s)	1.062629208	-0.201958777 Hartree
57	C3 Ryd(3s)	0.000680559	0.973752886 Hartree
58	C3 Ryd(4s)	0.000037388	3.586595568 Hartree
59	C3 Ryd(5s)	0.000007712	20.483378988 Hartree
60	C3 Val(2p)	0.952968894	-0.088147483 Hartree
61	C3 Ryd(3p)	0.001947723	0.725837375 Hartree
62	C3 Ryd(5p)	0.000055548	2.131268929 Hartree
63	C3 Ryd(4p)	0.000064253	2.138608147 Hartree
64	C3 Val(2p)	1.120242410	-0.121688264 Hartree
65	C3 Ryd(3p)	0.002399619	0.764625484 Hartree
66	C3 Ryd(5p)	0.000031657	1.743732742 Hartree
67	C3 Ryd(4p)	0.000046212	2.086246908 Hartree
68	C3 Val(2p)	1.199515681	-0.135825150 Hartree
69	C3 Ryd(3p)	0.000377386	0.677692025 Hartree
70	C3 Ryd(4p)	0.000090068	1.457020018 Hartree
71	C3 Ryd(5p)	0.000013803	1.915265442 Hartree
72	C3 Ryd(3d)	0.001098444	1.981080225 Hartree
73	C3 Ryd(4d)	0.000060582	3.157620456 Hartree
74	C3 Ryd(3d)	0.001654087	1.754152948 Hartree
75	C3 Ryd(4d)	0.000040689	3.152987523 Hartree
76	C3 Ryd(3d)	0.000534558	1.780220295 Hartree
77	C3 Ryd(4d)	0.000042784	2.703603211 Hartree
78	C3 Ryd(3d)	0.000783276	1.888467400 Hartree
79	C3 Ryd(4d)	0.000174818	3.216380286 Hartree
80	C3 Ryd(3d)	0.001465597	1.914548408 Hartree
81	C3 Ryd(4d)	0.000034277	3.153014335 Hartree
82	H4 Val(1s)	0.794184988	0.034480645 Hartree
83	H4 Ryd(2s)	0.000784434	0.630363555 Hartree
84	H4 Ryd(3s)	0.000086490	2.181325528 Hartree
85	H4 Ryd(2p)	0.000039162	1.994961587 Hartree
86	H4 Ryd(2p)	0.000564477	2.518771881 Hartree
87	H4 Ryd(2p)	0.000033982	1.861544553 Hartree
88	H5 Val(1s)	0.807578385	0.034296693 Hartree
89	H5 Ryd(2s)	0.001183966	0.484390627 Hartree
90	H5 Ryd(3s)	0.000052015	2.354150463 Hartree
91	H5 Ryd(2p)	0.000177413	2.163234947 Hartree
92	H5 Ryd(2p)	0.000052524	1.963839206 Hartree
93	H5 Ryd(2p)	0.000373653	2.310874162 Hartree
94	H6 Val(1s)	0.807576781	0.034298496 Hartree
95	H6 Ryd(2s)	0.001183861	0.484387499 Hartree
96	H6 Ryd(3s)	0.000052011	2.354156767 Hartree
97	H6 Ryd(2p)	0.000177409	2.163231567 Hartree
98	H6 Ryd(2p)	0.000052515	1.963833538 Hartree
99	H6 Ryd(2p)	0.000373685	2.310893346 Hartree
100	C7 Cor(1s)	1.999992567	-10.636575787 Hartree
101	C7 Val(2s)	0.839930261	-0.093069574 Hartree
102	C7 Ryd(3s)	0.008407182	0.843840063 Hartree
103	C7 Ryd(4s)	0.000326732	3.818287258 Hartree
104	C7 Ryd(5s)	0.000018823	13.087021264 Hartree
105	C7 Val(2p)	0.765694336	0.061799388 Hartree
106	C7 Ryd(3p)	0.012539513	1.135224102 Hartree
107	C7 Ryd(4p)	0.000181060	2.640519743 Hartree
108	C7 Ryd(5p)	0.000116021	2.926795184 Hartree
109	C7 Val(2p)	1.015290083	-0.050104545 Hartree
110	C7 Ryd(3p)	0.004655310	1.218275118 Hartree
111	C7 Ryd(5p)	0.000090248	1.278693935 Hartree
112	C7 Ryd(4p)	0.000120759	2.732467534 Hartree
113	C7 Val(2p)	0.770154755	-0.108502489 Hartree
114	C7 Ryd(3p)	0.001424358	0.899017645 Hartree
115	C7 Ryd(4p)	0.000097908	0.455244317 Hartree
116	C7 Ryd(5p)	0.000066988	2.290293958 Hartree
117	C7 Ryd(3d)	0.002063932	2.612998770 Hartree
118	C7 Ryd(4d)	0.000229041	3.105160685 Hartree
119	C7 Ryd(3d)	0.003218214	2.245748041 Hartree
120	C7 Ryd(4d)	0.000180728	2.344590922 Hartree
121	C7 Ryd(3d)	0.000387038	2.181516611 Hartree
122	C7 Ryd(4d)	0.000019514	2.161874057 Hartree
123	C7 Ryd(3d)	0.002194902	2.636360008 Hartree
124	C7 Ryd(4d)	0.000506993	3.264144041 Hartree
125	C7 Ryd(3d)	0.000508940	2.449982717 Hartree
126	C7 Ryd(4d)	0.000085120	2.779959146 Hartree
127	O8 Cor(1s)	1.999997201	-19.588946109 Hartree
128	O8 Val(2s)	1.701533389	-0.741251063 Hartree
129	O8 Ryd(3s)	0.001346350	2.317498499 Hartree
130	O8 Ryd(4s)	0.000029844	1.935007436 Hartree
131	O8 Ryd(5s)	0.000000929	47.821161749 Hartree
132	O8 Val(2p)	1.624253042	-0.307039423 Hartree
133	O8 Ryd(3p)	0.000901892	1.084277408 Hartree
134	O8 Ryd(4p)	0.000219373	1.426698383 Hartree
135	O8 Ryd(5p)	0.000016297	5.436613345 Hartree
136	O8 Val(2p)	1.793706017	-0.312948567 Hartree
137	O8 Ryd(3p)	0.002068500	0.748895226 Hartree
138	O8 Ryd(4p)	0.000081449	1.402528518 Hartree
139	O8 Ryd(5p)	0.000014018	5.005790743 Hartree
140	O8 Val(2p)	1.496039904	-0.272325628 Hartree
141	O8 Ryd(3p)	0.001283738	0.616526036 Hartree
142	O8 Ryd(4p)	0.000039884	1.314183476 Hartree
143	O8 Ryd(5p)	0.000014245	4.707047235 Hartree
144	O8 Ryd(3d)	0.006106634	2.155932386 Hartree
145	O8 Ryd(4d)	0.000024575	7.097403980 Hartree
146	O8 Ryd(3d)	0.004359973	1.858147513 Hartree
147	O8 Ryd(4d)	0.000014806	6.952025234 Hartree
148	O8 Ryd(3d)	0.001169068	1.739447565 Hartree
149	O8 Ryd(4d)	0.000006971	6.819985859 Hartree
150	O8 Ryd(3d)	0.005478564	2.126477399 Hartree
151	O8 Ryd(4d)	0.000043690	7.118235162 Hartree
152	O8 Ryd(3d)	0.002115352	1.915026683 Hartree
153	O8 Ryd(4d)	0.000001609	6.937982697 Hartree
154	H9 Val(1s)	0.883736053	-0.004839532 Hartree
155	H9 Ryd(2s)	0.001434004	0.631420214 Hartree
156	H9 Ryd(3s)	0.000084154	2.332851569 Hartree
157	H9 Ryd(2p)	0.000075942	2.175486590 Hartree
158	H9 Ryd(2p)	0.001056670	2.592618068 Hartree
159	H9 Ryd(2p)	0.000045071	1.770141010 Hartree
160	H10 Val(1s)	0.760554145	0.076445280 Hartree
161	H10 Ryd(2s)	0.001013012	0.847595892 Hartree
162	H10 Ryd(3s)	0.000067575	1.975428595 Hartree
163	H10 Ryd(2p)	0.000457020	2.447118073 Hartree
164	H10 Ryd(2p)	0.000109503	2.123480115 Hartree
165	H10 Ryd(2p)	0.000026994	1.891965359 Hartree
166	H11 Val(1s)	0.808116331	0.040421260 Hartree
167	H11 Ryd(2s)	0.000979745	0.468600395 Hartree
168	H11 Ryd(3s)	0.000042525	2.371351582 Hartree
169	H11 Ryd(2p)	0.000121806	2.080809666 Hartree
170	H11 Ryd(2p)	0.000071130	2.080975494 Hartree
171	H11 Ryd(2p)	0.000354096	2.320374514 Hartree
172	H12 Val(1s)	0.808119450	0.040414959 Hartree
173	H12 Ryd(2s)	0.000979662	0.468604804 Hartree
174	H12 Ryd(3s)	0.000042528	2.371345169 Hartree
175	H12 Ryd(2p)	0.000121980	2.081074722 Hartree
176	H12 Ryd(2p)	0.000071137	2.080980741 Hartree
177	H12 Ryd(2p)	0.000353879	2.320183873 Hartree

Natural Hybrid Orbitals

Display Range		- / 177
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999992916	-10.570230630 Hartree
2	CR(1)N2 s(100.00%)	1.999998321	-14.783417074 Hartree
3	CR(1)C3 s(100.00%)	1.999993170	-10.584028232 Hartree
4	CR(1)C7 s(100.00%)	1.999992567	-10.636575787 Hartree
5	CR(1)O8 s(100.00%)	1.999997201	-19.588946109 Hartree
6	LP(1)N2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.678989036	-0.304081010 Hartree
7	LP(1)O8 s(59.40%)p0.68(40.51%)d0.00(0.09%)	1.985073716	-0.644608812 Hartree
8	LP(2)O8 s(0.01%)p99.99(99.71%)d18.86(0.28%)	1.861129619	-0.320270867 Hartree
9	BD(1)C1(N2) 1s(24.16%)p3.13(75.67%)d0.01(0.17%)	0.735554737	-0.014608115 Hartree
10	BD(1)N2(C1) 2s(31.77%)p2.14(68.15%)d0.00(0.08%)	1.273718867	-0.323293976 Hartree
11	BD(1)C1(H10) 1s(25.77%)p2.88(74.14%)d0.00(0.09%)	1.236049840	-0.160102222 Hartree
12	BD(1)H10(C1) 10s(99.94%)p0.00(0.06%)	0.761033719	0.077195041 Hartree
13	BD(1)C1(H11) 1s(25.07%)p2.99(74.83%)d0.00(0.10%)	1.194316066	-0.154765726 Hartree
14	BD(1)H11(C1) 11s(99.95%)p0.00(0.05%)	0.808570881	0.041643442 Hartree
15	BD(1)C1(H12) 1s(25.07%)p2.99(74.83%)d0.00(0.10%)	1.194309718	-0.154763905 Hartree
16	BD(1)H12(C1) 12s(99.95%)p0.00(0.05%)	0.808573974	0.041637020 Hartree
17	BD(1)N2(C3) 2s(32.32%)p2.09(67.59%)d0.00(0.09%)	1.264001317	-0.324801063 Hartree
18	BD(1)C3(N2) 3s(24.89%)p3.01(74.93%)d0.01(0.17%)	0.741893883	-0.025052465 Hartree
19	BD(1)N2(C7) 2s(35.78%)p1.79(64.12%)d0.00(0.11%)	1.308025830	-0.325058252 Hartree
20	BD(1)C7(N2) 7s(32.63%)p2.06(67.24%)d0.00(0.14%)	0.759730869	0.038730003 Hartree
21	BD(1)C3(H4) 3s(25.01%)p2.99(74.89%)d0.00(0.10%)	1.201221158	-0.167968294 Hartree
22	BD(1)H4(C3) 4s(99.93%)p0.00(0.07%)	0.794724731	0.035151083 Hartree
23	BD(1)C3(H5) 3s(25.08%)p2.98(74.83%)d0.00(0.10%)	1.199815391	-0.166223087 Hartree
24	BD(1)H5(C3) 5s(99.94%)p0.00(0.06%)	0.808069445	0.035862401 Hartree
25	BD(1)C3(H6) 3s(25.08%)p2.98(74.83%)d0.00(0.10%)	1.199816977	-0.166222964 Hartree
26	BD(1)H6(C3) 6s(99.94%)p0.00(0.06%)	0.808067853	0.035864155 Hartree
27	BD(1)C7(O8) 7s(0.00%)p1.00(99.75%)d0.00(0.25%)	0.770531097	-0.106668670 Hartree
28	BD(1)O8(C7) 8s(0.00%)p1.00(99.64%)d0.00(0.36%)	1.501503365	-0.275353270 Hartree
29	BD(2)C7(O8) 7s(34.95%)p1.86(64.93%)d0.00(0.12%)	0.711189199	0.095116753 Hartree
30	BD(2)O8(C7) 8s(40.59%)p1.45(58.89%)d0.01(0.52%)	1.288683891	-0.395459569 Hartree
31	BD(1)C7(H9) 7s(32.80%)p2.05(67.10%)d0.00(0.10%)	1.161882673	-0.166808543 Hartree
32	BD(1)H9(C7) 9s(99.91%)p0.00(0.09%)	0.884573875	-0.000674940 Hartree
33	RY(1)C1 s(0.33%)p99.99(93.48%)d18.77(6.19%)	0.002288336	1.023919515 Hartree
34	RY(2)C1 s(0.00%)p1.00(70.32%)d0.42(29.68%)	0.001842965	0.975003309 Hartree
35	RY(3)C1 s(22.40%)p3.37(75.53%)d0.09(2.07%)	0.000926668	1.175233964 Hartree
36	RY(4)C1 s(0.47%)p30.90(14.55%)d99.99(84.98%)	0.000172910	1.624050120 Hartree
37	RY(5)C1 s(0.00%)p1.00(15.71%)d5.36(84.29%)	0.000138458	1.094615215 Hartree
38	RY(6)C1 s(51.39%)p0.54(27.77%)d0.41(20.84%)	0.000135571	1.306174456 Hartree
39	RY(7)C1 s(9.61%)p6.09(58.51%)d3.31(31.87%)	0.000088938	3.309932882 Hartree
40	RY(8)C1 s(0.00%)p1.00(76.87%)d0.30(23.13%)	0.000040989	0.523837213 Hartree
41	RY(9)C1 s(41.50%)p0.35(14.36%)d1.06(44.14%)	0.000036575	2.298550816 Hartree
42	RY(10)C1 s(11.67%)p3.66(42.74%)d3.91(45.59%)	0.000006601	3.369020581 Hartree
43	RY(11)C1 s(16.29%)p3.61(58.81%)d1.53(24.90%)	0.000005566	1.565750069 Hartree
44	RY(12)C1 s(6.72%)p1.67(11.21%)d12.21(82.07%)	0.000000000	3.960221591 Hartree
45	RY(13)C1 s(11.30%)p2.64(29.83%)d5.21(58.87%)	0.000000021	2.464025959 Hartree
46	RY(14)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	3.266289921 Hartree
47	RY(15)C1 s(71.96%)p0.08(5.88%)d0.31(22.16%)	0.000000000	14.244173712 Hartree
48	RY(16)C1 s(20.68%)p1.83(37.84%)d2.01(41.48%)	0.000000005	3.671925400 Hartree
49	RY(17)C1 s(28.69%)p1.61(46.09%)d0.88(25.22%)	0.000000001	4.315889964 Hartree
50	RY(18)C1 s(0.00%)p1.00(1.98%)d49.61(98.02%)	0.000000000	3.634931223 Hartree
51	RY(19)C1 s(0.00%)p1.00(33.03%)d2.03(66.97%)	0.000000000	1.486815369 Hartree
52	RY(20)C1 s(0.00%)p1.00(2.24%)d43.74(97.76%)	0.000000000	2.533810345 Hartree
53	RY(21)C1 s(2.79%)p12.04(33.62%)d22.78(63.59%)	0.000000051	3.191701079 Hartree
54	RY(22)C1 s(4.14%)p12.13(50.16%)d11.05(45.70%)	0.000000188	2.800577239 Hartree
55	RY(1)N2 s(0.00%)p1.00(97.41%)d0.03(2.59%)	0.004449608	0.755769745 Hartree
56	RY(2)N2 s(6.88%)p12.45(85.69%)d1.08(7.43%)	0.003010627	1.436645148 Hartree
57	RY(3)N2 s(28.25%)p1.65(46.65%)d0.89(25.10%)	0.001156554	1.722660399 Hartree
58	RY(4)N2 s(52.86%)p0.62(32.67%)d0.27(14.47%)	0.000889282	1.665372110 Hartree
59	RY(5)N2 s(4.94%)p14.01(69.20%)d5.24(25.86%)	0.000312962	1.533085419 Hartree
60	RY(6)N2 s(0.00%)p1.00(7.19%)d12.90(92.81%)	0.000191978	2.830970345 Hartree
61	RY(7)N2 s(0.00%)p1.00(3.26%)d29.64(96.74%)	0.000128170	4.550155612 Hartree
62	RY(8)N2 s(7.04%)p7.36(51.82%)d5.85(41.15%)	0.000117242	1.715701742 Hartree
63	RY(9)N2 s(36.16%)p1.07(38.65%)d0.70(25.19%)	0.000087272	2.237204519 Hartree
64	RY(10)N2 s(0.46%)p51.29(23.61%)d99.99(75.93%)	0.000070475	1.732101487 Hartree
65	RY(11)N2 s(6.95%)p11.20(77.83%)d2.19(15.22%)	0.000021243	3.599693393 Hartree
66	RY(12)N2 s(0.00%)p1.00(99.79%)d0.00(0.21%)	0.000000000	3.838052139 Hartree
67	RY(13)N2 s(0.02%)p99.99(42.19%)d99.99(57.79%)	0.000000952	2.959942889 Hartree
68	RY(14)N2 s(10.46%)p1.22(12.72%)d7.34(76.82%)	0.000001488	2.804766539 Hartree
69	RY(15)N2 s(22.71%)p1.92(43.68%)d1.48(33.62%)	0.000000000	2.804772649 Hartree
70	RY(16)N2 s(2.55%)p16.83(42.92%)d21.39(54.53%)	0.000000004	4.715550483 Hartree
71	RY(17)N2 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000000000	3.689321337 Hartree
72	RY(18)N2 s(0.00%)p1.00(2.42%)d40.36(97.58%)	0.000000000	1.537697742 Hartree
73	RY(19)N2 s(21.57%)p1.00(21.55%)d2.64(56.87%)	0.000000270	3.667498148 Hartree
74	RY(20)N2 s(96.75%)p0.01(1.35%)d0.02(1.90%)	0.000000000	34.166554384 Hartree
75	RY(21)N2 s(0.00%)p1.00(89.79%)d0.11(10.21%)	0.000000000	0.850512782 Hartree
76	RY(22)N2 s(2.54%)p3.80(9.64%)d34.60(87.82%)	0.000000176	4.702343883 Hartree
77	RY(1)C3 s(0.87%)p99.99(91.60%)d8.70(7.54%)	0.002243302	1.029752033 Hartree
78	RY(2)C3 s(0.00%)p1.00(26.89%)d2.72(73.11%)	0.000981660	1.604704570 Hartree
79	RY(3)C3 s(6.19%)p11.41(70.65%)d3.74(23.16%)	0.000306948	1.580760769 Hartree
80	RY(4)C3 s(9.63%)p4.39(42.26%)d5.00(48.11%)	0.000226006	1.894590812 Hartree
81	RY(5)C3 s(0.00%)p1.00(50.59%)d0.98(49.41%)	0.000146287	0.943957537 Hartree
82	RY(6)C3 s(47.11%)p0.32(14.90%)d0.81(37.99%)	0.000118383	2.003986054 Hartree
83	RY(7)C3 s(0.00%)p1.00(36.70%)d1.72(63.30%)	0.000080123	1.115784530 Hartree
84	RY(8)C3 s(5.28%)p8.53(45.06%)d9.40(49.66%)	0.000076941	2.615059069 Hartree
85	RY(9)C3 s(3.78%)p13.94(52.65%)d11.54(43.58%)	0.000045952	1.383319415 Hartree
86	RY(10)C3 s(84.77%)p0.03(2.60%)d0.15(12.63%)	0.000017853	1.715480735 Hartree
87	RY(11)C3 s(0.99%)p93.08(92.53%)d6.52(6.48%)	0.000006080	2.562860308 Hartree
88	RY(12)C3 s(0.00%)p1.00(84.79%)d0.18(15.21%)	0.000000000	1.812867938 Hartree
89	RY(13)C3 s(0.00%)p1.00(99.30%)d0.01(0.70%)	0.000000000	1.917698951 Hartree
90	RY(14)C3 s(2.08%)p5.94(12.33%)d41.20(85.59%)	0.000000000	3.461982325 Hartree
91	RY(15)C3 s(9.50%)p1.91(18.14%)d7.61(72.36%)	0.000000014	3.233780680 Hartree
92	RY(16)C3 s(22.33%)p1.14(25.36%)d2.34(52.31%)	0.000000083	1.462161132 Hartree
93	RY(17)C3 s(0.00%)p1.00(1.28%)d77.26(98.72%)	0.000000000	2.698350071 Hartree
94	RY(18)C3 s(18.72%)p1.77(33.14%)d2.57(48.14%)	0.000000003	5.554225656 Hartree
95	RY(19)C3 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000000000	3.345039378 Hartree
96	RY(20)C3 s(31.04%)p0.83(25.70%)d1.39(43.26%)	0.000000000	6.089108892 Hartree
97	RY(21)C3 s(5.68%)p8.63(49.01%)d7.98(45.31%)	0.000000182	4.106196925 Hartree
98	RY(22)C3 s(51.96%)p0.47(24.48%)d0.45(23.55%)	0.000000006	11.232278955 Hartree
99	RY(1)H4 s(97.41%)p0.03(2.59%)	0.000805974	0.673760676 Hartree
100	RY(2)H4 s(85.43%)p0.17(14.57%)	0.000099684	2.395909093 Hartree
101	RY(3)H4 s(0.00%)p1.00(100.00%)	0.000033982	1.861544555 Hartree
102	RY(4)H4 s(4.58%)p20.84(95.42%)	0.000021960	2.071661670 Hartree
103	RY(5)H4 s(12.65%)p6.90(87.35%)	0.000007202	2.183420673 Hartree
104	RY(1)H5 s(98.34%)p0.02(1.66%)	0.001212022	0.514549348 Hartree
105	RY(2)H5 s(46.32%)p1.16(53.68%)	0.000083293	2.595561419 Hartree
106	RY(3)H5 s(39.56%)p1.53(60.44%)	0.000032220	2.117492890 Hartree
107	RY(4)H5 s(8.70%)p10.50(91.30%)	0.000013927	2.093566024 Hartree
108	RY(5)H5 s(7.13%)p13.02(92.87%)	0.000007049	1.953754016 Hartree
109	RY(1)H6 s(98.34%)p0.02(1.66%)	0.001211923	0.514559687 Hartree
110	RY(2)H6 s(46.31%)p1.16(53.69%)	0.000083294	2.595551244 Hartree
111	RY(3)H6 s(39.57%)p1.53(60.43%)	0.000032215	2.117488649 Hartree
112	RY(4)H6 s(8.70%)p10.49(91.30%)	0.000013930	2.093578080 Hartree
113	RY(5)H6 s(7.13%)p13.02(92.87%)	0.000007047	1.953759398 Hartree
114	RY(1)C7 s(14.53%)p5.81(84.42%)d0.07(1.06%)	0.011662139	1.187337683 Hartree
115	RY(2)C7 s(30.26%)p0.42(12.65%)d1.89(57.09%)	0.004960525	1.956693325 Hartree
116	RY(3)C7 s(0.00%)p1.00(1.61%)d61.29(98.39%)	0.004561547	1.776000696 Hartree
117	RY(4)C7 s(17.08%)p4.19(71.54%)d0.67(11.38%)	0.002716158	1.225273555 Hartree
118	RY(5)C7 s(0.00%)p1.00(96.63%)d0.03(3.37%)	0.000441524	0.683996617 Hartree
119	RY(6)C7 s(29.26%)p1.06(31.16%)d1.35(39.58%)	0.000370901	1.954212890 Hartree
120	RY(7)C7 s(4.60%)p1.17(5.36%)d19.57(90.04%)	0.000270402	2.363861996 Hartree
121	RY(8)C7 s(39.89%)p0.19(7.70%)d1.31(52.41%)	0.000119997	4.955547795 Hartree
122	RY(9)C7 s(21.67%)p3.43(74.28%)d0.19(4.04%)	0.000039937	2.265174194 Hartree
123	RY(10)C7 s(0.18%)p22.93(4.09%)d99.99(95.73%)	0.000015334	1.291217807 Hartree
124	RY(11)C7 s(6.75%)p8.56(57.84%)d5.24(35.40%)	0.000015345	2.866197828 Hartree
125	RY(12)C7 s(0.00%)p1.00(97.20%)d0.03(2.80%)	0.000000000	2.623922658 Hartree
126	RY(13)C7 s(9.57%)p6.37(61.01%)d3.07(29.42%)	0.000000209	3.885277816 Hartree
127	RY(14)C7 s(15.75%)p1.08(16.95%)d4.27(67.30%)	0.000000030	4.176784909 Hartree
128	RY(15)C7 s(62.43%)p0.33(20.71%)d0.27(16.86%)	0.000000000	8.457275049 Hartree
129	RY(16)C7 s(0.00%)p1.00(1.13%)d87.88(98.87%)	0.000000000	2.557921649 Hartree
130	RY(17)C7 s(3.35%)p21.94(73.38%)d6.96(23.27%)	0.000000000	2.898244421 Hartree
131	RY(18)C7 s(0.00%)p1.00(1.10%)d89.52(98.90%)	0.000000000	3.212437782 Hartree
132	RY(19)C7 s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.000000000	0.474032770 Hartree
133	RY(20)C7 s(4.39%)p8.61(37.83%)d13.16(57.78%)	0.000000011	2.800785557 Hartree
134	RY(21)C7 s(17.17%)p1.33(22.81%)d3.50(60.03%)	0.000000584	2.830592824 Hartree
135	RY(22)C7 s(22.74%)p0.95(21.63%)d2.45(55.63%)	0.000000277	2.614978532 Hartree
136	RY(1)O8 s(0.23%)p99.99(96.32%)d14.87(3.45%)	0.002294384	0.991653514 Hartree
137	RY(2)O8 s(0.00%)p1.00(96.24%)d0.04(3.76%)	0.001405921	0.737399376 Hartree
138	RY(3)O8 s(63.27%)p0.56(35.45%)d0.02(1.28%)	0.000618400	1.152388375 Hartree
139	RY(4)O8 s(8.58%)p7.28(62.48%)d3.37(28.94%)	0.000083331	1.730783910 Hartree
140	RY(5)O8 s(9.55%)p6.65(63.47%)d2.83(26.98%)	0.000028659	2.050665234 Hartree
141	RY(6)O8 s(0.00%)p1.00(99.27%)d0.01(0.73%)	0.000019042	0.927684453 Hartree
142	RY(7)O8 s(44.03%)p0.34(14.81%)d0.93(41.16%)	0.000012414	1.878819326 Hartree
143	RY(8)O8 s(15.85%)p4.04(64.07%)d1.27(20.07%)	0.000008381	1.677551008 Hartree
144	RY(9)O8 s(35.80%)p0.39(14.09%)d1.40(50.11%)	0.000005026	2.127023367 Hartree
145	RY(10)O8 s(6.14%)p6.70(41.16%)d8.58(52.69%)	0.000002743	4.914657182 Hartree
146	RY(11)O8 s(17.29%)p3.29(56.83%)d1.50(25.88%)	0.000000798	11.597223545 Hartree
147	RY(12)O8 s(6.02%)p10.86(65.40%)d4.75(28.58%)	0.000000009	8.076089368 Hartree
148	RY(13)O8 s(53.73%)p0.20(10.49%)d0.67(35.77%)	0.000000003	26.549684319 Hartree
149	RY(14)O8 s(0.00%)p1.00(98.75%)d0.01(1.25%)	0.000000000	5.115151462 Hartree
150	RY(15)O8 s(5.30%)p6.25(33.15%)d11.61(61.55%)	0.000000000	8.038769607 Hartree
151	RY(16)O8 s(0.00%)p1.00(1.46%)d67.64(98.54%)	0.000000000	1.700361430 Hartree
152	RY(17)O8 s(0.00%)p1.00(1.31%)d75.24(98.69%)	0.000000000	6.811234033 Hartree
153	RY(18)O8 s(0.00%)p1.00(2.19%)d44.56(97.81%)	0.000000260	2.402760026 Hartree
154	RY(19)O8 s(0.00%)p1.00(1.13%)d87.34(98.87%)	0.000000000	6.315821690 Hartree
155	RY(20)O8 s(10.20%)p1.29(13.16%)d7.51(76.64%)	0.000000000	9.849986657 Hartree
156	RY(21)O8 s(13.77%)p1.15(15.81%)d5.12(70.43%)	0.000000152	2.922655194 Hartree
157	RY(22)O8 s(10.21%)p1.39(14.20%)d7.40(75.59%)	0.000000000	10.970657292 Hartree
158	RY(1)H9 s(92.40%)p0.08(7.60%)	0.001593866	0.754497812 Hartree
159	RY(2)H9 s(38.25%)p1.61(61.75%)	0.000147552	2.628789713 Hartree
160	RY(3)H9 s(61.07%)p0.64(38.93%)	0.000051973	2.213606452 Hartree
161	RY(4)H9 s(0.00%)p1.00(100.00%)	0.000045071	1.770141127 Hartree
162	RY(5)H9 s(8.36%)p10.96(91.64%)	0.000019558	2.131317754 Hartree
163	RY(1)H10 s(97.12%)p0.03(2.88%)	0.001044654	0.892292113 Hartree
164	RY(2)H10 s(73.48%)p0.36(26.52%)	0.000086678	2.346791102 Hartree
165	RY(3)H10 s(10.08%)p8.92(89.92%)	0.000026727	1.932425800 Hartree
166	RY(4)H10 s(0.02%)p99.99(99.98%)	0.000026994	1.892047383 Hartree
167	RY(5)H10 s(19.36%)p4.17(80.64%)	0.000009478	2.221281875 Hartree
168	RY(1)H11 s(99.05%)p0.01(0.95%)	0.000993863	0.475172200 Hartree
169	RY(2)H11 s(42.44%)p1.36(57.56%)	0.000061174	2.611041525 Hartree
170	RY(3)H11 s(45.39%)p1.20(54.61%)	0.000034174	2.159907641 Hartree
171	RY(4)H11 s(0.86%)p99.99(99.14%)	0.000014568	2.084266002 Hartree
172	RY(5)H11 s(12.32%)p7.11(87.68%)	0.000010972	1.990502100 Hartree
173	RY(1)H12 s(99.05%)p0.01(0.95%)	0.000993778	0.475177055 Hartree
174	RY(2)H12 s(42.46%)p1.36(57.54%)	0.000061172	2.611134096 Hartree
175	RY(3)H12 s(45.36%)p1.20(54.64%)	0.000034172	2.159851354 Hartree
176	RY(4)H12 s(0.86%)p99.99(99.14%)	0.000014570	2.084426006 Hartree
177	RY(5)H12 s(12.33%)p7.11(87.67%)	0.000010969	1.990378737 Hartree

Natural Bond Orbitals

Display Range		- / 177
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	275	1.999992916	-10.570230630 Hartree
2	CR(1)N2	276	1.999998321	-14.783417074 Hartree
3	CR(1)C3	277	1.999993170	-10.584028232 Hartree
4	CR(1)C7	278	1.999992567	-10.636575787 Hartree
5	CR(1)O8	279	1.999997201	-19.588946109 Hartree
6	LP(1)N2	280	1.678989036	-0.304081010 Hartree
7	LP(1)O8	281	1.985073716	-0.644608812 Hartree
8	LP(2)O8	282	1.861129619	-0.320270867 Hartree
9	BD(1)C1-N2	283, 284	1.988570894	-0.740791453 Hartree
10	BD(1)C1-H10	285, 286	1.989929711	-0.558000235 Hartree
11	BD(1)C1-H11	287, 288	1.989997145	-0.562129107 Hartree
12	BD(1)C1-H12	289, 290	1.989997396	-0.562130830 Hartree
13	BD(1)N2-C3	291, 292	1.990352497	-0.752182546 Hartree
14	BD(1)N2-C7	293, 294	1.990758233	-0.817613949 Hartree
15	BD(1)C3-H4	295, 296	1.989642903	-0.577787632 Hartree
16	BD(1)C3-H5	297, 298	1.990960457	-0.571832199 Hartree
17	BD(1)C3-H6	299, 300	1.990960073	-0.571832018 Hartree
18	BD(1)C7-O8	301, 302	1.997870188	-0.438259025 Hartree
19	BD(2)C7-O8	303, 304	1.994460348	-0.999879602 Hartree
20	BD(1)C7-H9	305, 306	1.982929446	-0.587820931 Hartree
21	BD*(1)C1-N2		0.020702710	0.402889363 Hartree
22	BD*(1)C1-H10		0.007153849	0.475093054 Hartree
23	BD*(1)C1-H11		0.012889801	0.449006823 Hartree
24	BD*(1)C1-H12		0.012886296	0.449003946 Hartree
25	BD*(1)N2-C3		0.015542703	0.402329018 Hartree
26	BD*(1)N2-C7		0.076998466	0.531285699 Hartree
27	BD*(1)C3-H4		0.006302985	0.444970421 Hartree
28	BD*(1)C3-H5		0.016924379	0.441471513 Hartree
29	BD*(1)C3-H6		0.016924757	0.441473209 Hartree
30	BD*(1)C7-O8		0.274164274	0.056237085 Hartree
31	BD*(2)C7-O8		0.005412742	0.699536786 Hartree
32	BD*(1)C7-H9		0.063527102	0.420337448 Hartree
33	RY(1)C1	307	0.002288336	1.023919515 Hartree
34	RY(2)C1	308	0.001842965	0.975003309 Hartree
35	RY(3)C1	309	0.000926668	1.175233964 Hartree
36	RY(4)C1	310	0.000172910	1.624050120 Hartree
37	RY(5)C1	311	0.000138458	1.094615215 Hartree
38	RY(6)C1	312	0.000135571	1.306174456 Hartree
39	RY(7)C1	313	0.000088938	3.309932882 Hartree
40	RY(8)C1	314	0.000040989	0.523837213 Hartree
41	RY(9)C1	315	0.000036575	2.298550816 Hartree
42	RY(10)C1	316	0.000006601	3.369020581 Hartree
43	RY(11)C1	317	0.000005566	1.565750069 Hartree
44	RY(12)C1	318	0.000000000	3.960221591 Hartree
45	RY(13)C1	319	0.000000021	2.464025959 Hartree
46	RY(14)C1	320	0.000000000	3.266289921 Hartree
47	RY(15)C1	321	0.000000000	14.244173712 Hartree
48	RY(16)C1	322	0.000000005	3.671925400 Hartree
49	RY(17)C1	323	0.000000001	4.315889964 Hartree
50	RY(18)C1	324	0.000000000	3.634931223 Hartree
51	RY(19)C1	325	0.000000000	1.486815369 Hartree
52	RY(20)C1	326	0.000000000	2.533810345 Hartree
53	RY(21)C1	327	0.000000051	3.191701079 Hartree
54	RY(22)C1	328	0.000000188	2.800577239 Hartree
55	RY(1)N2	329	0.004449608	0.755769745 Hartree
56	RY(2)N2	330	0.003010627	1.436645148 Hartree
57	RY(3)N2	331	0.001156554	1.722660399 Hartree
58	RY(4)N2	332	0.000889282	1.665372110 Hartree
59	RY(5)N2	333	0.000312962	1.533085419 Hartree
60	RY(6)N2	334	0.000191978	2.830970345 Hartree
61	RY(7)N2	335	0.000128170	4.550155612 Hartree
62	RY(8)N2	336	0.000117242	1.715701742 Hartree
63	RY(9)N2	337	0.000087272	2.237204519 Hartree
64	RY(10)N2	338	0.000070475	1.732101487 Hartree
65	RY(11)N2	339	0.000021243	3.599693393 Hartree
66	RY(12)N2	340	0.000000000	3.838052139 Hartree
67	RY(13)N2	341	0.000000952	2.959942889 Hartree
68	RY(14)N2	342	0.000001488	2.804766539 Hartree
69	RY(15)N2	343	0.000000000	2.804772649 Hartree
70	RY(16)N2	344	0.000000004	4.715550483 Hartree
71	RY(17)N2	345	0.000000000	3.689321337 Hartree
72	RY(18)N2	346	0.000000000	1.537697742 Hartree
73	RY(19)N2	347	0.000000270	3.667498148 Hartree
74	RY(20)N2	348	0.000000000	34.166554384 Hartree
75	RY(21)N2	349	0.000000000	0.850512782 Hartree
76	RY(22)N2	350	0.000000176	4.702343883 Hartree
77	RY(1)C3	351	0.002243302	1.029752033 Hartree
78	RY(2)C3	352	0.000981660	1.604704570 Hartree
79	RY(3)C3	353	0.000306948	1.580760769 Hartree
80	RY(4)C3	354	0.000226006	1.894590812 Hartree
81	RY(5)C3	355	0.000146287	0.943957537 Hartree
82	RY(6)C3	356	0.000118383	2.003986054 Hartree
83	RY(7)C3	357	0.000080123	1.115784530 Hartree
84	RY(8)C3	358	0.000076941	2.615059069 Hartree
85	RY(9)C3	359	0.000045952	1.383319415 Hartree
86	RY(10)C3	360	0.000017853	1.715480735 Hartree
87	RY(11)C3	361	0.000006080	2.562860308 Hartree
88	RY(12)C3	362	0.000000000	1.812867938 Hartree
89	RY(13)C3	363	0.000000000	1.917698951 Hartree
90	RY(14)C3	364	0.000000000	3.461982325 Hartree
91	RY(15)C3	365	0.000000014	3.233780680 Hartree
92	RY(16)C3	366	0.000000083	1.462161132 Hartree
93	RY(17)C3	367	0.000000000	2.698350071 Hartree
94	RY(18)C3	368	0.000000003	5.554225656 Hartree
95	RY(19)C3	369	0.000000000	3.345039378 Hartree
96	RY(20)C3	370	0.000000000	6.089108892 Hartree
97	RY(21)C3	371	0.000000182	4.106196925 Hartree
98	RY(22)C3	372	0.000000006	11.232278955 Hartree
99	RY(1)H4	373	0.000805974	0.673760676 Hartree
100	RY(2)H4	374	0.000099684	2.395909093 Hartree
101	RY(3)H4	375	0.000033982	1.861544555 Hartree
102	RY(4)H4	376	0.000021960	2.071661670 Hartree
103	RY(5)H4	377	0.000007202	2.183420673 Hartree
104	RY(1)H5	378	0.001212022	0.514549348 Hartree
105	RY(2)H5	379	0.000083293	2.595561419 Hartree
106	RY(3)H5	380	0.000032220	2.117492890 Hartree
107	RY(4)H5	381	0.000013927	2.093566024 Hartree
108	RY(5)H5	382	0.000007049	1.953754016 Hartree
109	RY(1)H6	383	0.001211923	0.514559687 Hartree
110	RY(2)H6	384	0.000083294	2.595551244 Hartree
111	RY(3)H6	385	0.000032215	2.117488649 Hartree
112	RY(4)H6	386	0.000013930	2.093578080 Hartree
113	RY(5)H6	387	0.000007047	1.953759398 Hartree
114	RY(1)C7	388	0.011662139	1.187337683 Hartree
115	RY(2)C7	389	0.004960525	1.956693325 Hartree
116	RY(3)C7	390	0.004561547	1.776000696 Hartree
117	RY(4)C7	391	0.002716158	1.225273555 Hartree
118	RY(5)C7	392	0.000441524	0.683996617 Hartree
119	RY(6)C7	393	0.000370901	1.954212890 Hartree
120	RY(7)C7	394	0.000270402	2.363861996 Hartree
121	RY(8)C7	395	0.000119997	4.955547795 Hartree
122	RY(9)C7	396	0.000039937	2.265174194 Hartree
123	RY(10)C7	397	0.000015334	1.291217807 Hartree
124	RY(11)C7	398	0.000015345	2.866197828 Hartree
125	RY(12)C7	399	0.000000000	2.623922658 Hartree
126	RY(13)C7	400	0.000000209	3.885277816 Hartree
127	RY(14)C7	401	0.000000030	4.176784909 Hartree
128	RY(15)C7	402	0.000000000	8.457275049 Hartree
129	RY(16)C7	403	0.000000000	2.557921649 Hartree
130	RY(17)C7	404	0.000000000	2.898244421 Hartree
131	RY(18)C7	405	0.000000000	3.212437782 Hartree
132	RY(19)C7	406	0.000000000	0.474032770 Hartree
133	RY(20)C7	407	0.000000011	2.800785557 Hartree
134	RY(21)C7	408	0.000000584	2.830592824 Hartree
135	RY(22)C7	409	0.000000277	2.614978532 Hartree
136	RY(1)O8	410	0.002294384	0.991653514 Hartree
137	RY(2)O8	411	0.001405921	0.737399376 Hartree
138	RY(3)O8	412	0.000618400	1.152388375 Hartree
139	RY(4)O8	413	0.000083331	1.730783910 Hartree
140	RY(5)O8	414	0.000028659	2.050665234 Hartree
141	RY(6)O8	415	0.000019042	0.927684453 Hartree
142	RY(7)O8	416	0.000012414	1.878819326 Hartree
143	RY(8)O8	417	0.000008381	1.677551008 Hartree
144	RY(9)O8	418	0.000005026	2.127023367 Hartree
145	RY(10)O8	419	0.000002743	4.914657182 Hartree
146	RY(11)O8	420	0.000000798	11.597223545 Hartree
147	RY(12)O8	421	0.000000009	8.076089368 Hartree
148	RY(13)O8	422	0.000000003	26.549684319 Hartree
149	RY(14)O8	423	0.000000000	5.115151462 Hartree
150	RY(15)O8	424	0.000000000	8.038769607 Hartree
151	RY(16)O8	425	0.000000000	1.700361430 Hartree
152	RY(17)O8	426	0.000000000	6.811234033 Hartree
153	RY(18)O8	427	0.000000260	2.402760026 Hartree
154	RY(19)O8	428	0.000000000	6.315821690 Hartree
155	RY(20)O8	429	0.000000000	9.849986657 Hartree
156	RY(21)O8	430	0.000000152	2.922655194 Hartree
157	RY(22)O8	431	0.000000000	10.970657292 Hartree
158	RY(1)H9	432	0.001593866	0.754497812 Hartree
159	RY(2)H9	433	0.000147552	2.628789713 Hartree
160	RY(3)H9	434	0.000051973	2.213606452 Hartree
161	RY(4)H9	435	0.000045071	1.770141127 Hartree
162	RY(5)H9	436	0.000019558	2.131317754 Hartree
163	RY(1)H10	437	0.001044654	0.892292113 Hartree
164	RY(2)H10	438	0.000086678	2.346791102 Hartree
165	RY(3)H10	439	0.000026727	1.932425800 Hartree
166	RY(4)H10	440	0.000026994	1.892047383 Hartree
167	RY(5)H10	441	0.000009478	2.221281875 Hartree
168	RY(1)H11	442	0.000993863	0.475172200 Hartree
169	RY(2)H11	443	0.000061174	2.611041525 Hartree
170	RY(3)H11	444	0.000034174	2.159907641 Hartree
171	RY(4)H11	445	0.000014568	2.084266002 Hartree
172	RY(5)H11	446	0.000010972	1.990502100 Hartree
173	RY(1)H12	447	0.000993778	0.475177055 Hartree
174	RY(2)H12	448	0.000061172	2.611134096 Hartree
175	RY(3)H12	449	0.000034172	2.159851354 Hartree
176	RY(4)H12	450	0.000014570	2.084426006 Hartree
177	RY(5)H12	451	0.000010969	1.990378737 Hartree

Quote

ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES.

WebMO Job Summary

124265: 21. Dimethyl formamide (DMF), Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote