WebMO Job Summary

Quantity	Value
Route	#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	HNO3
Symmetry	CS
Basis	6-311+G(2d,p)
RM062X Energy	-280.873421369 Hartree
Dipole Moment	2.5281 Debye
Server	batch (127028)
CPU time	48.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	13.2715991	0.44269289456
b	12.4407028	0.41497717731
c	6.4213629	0.21419361057

Atom	Symbol	Charge
1	N	0.155255
2	O	-0.122124
3	H	0.294814
4	O	-0.131060
5	O	-0.196885

Display Range		- / 114
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.74036 Hartree
2	-	2	-19.70430 Hartree
3	-	2	-19.70182 Hartree
4	-	2	-15.08642 Hartree
5	-	2	-1.45628 Hartree
6	-	2	-1.25251 Hartree
7	-	2	-1.23035 Hartree
8	-	2	-0.81799 Hartree
9	-	2	-0.70353 Hartree
10	-	2	-0.69618 Hartree
11	-	2	-0.66229 Hartree
12	-	2	-0.58371 Hartree
13	-	2	-0.47452 Hartree
14	-	2	-0.45294 Hartree
15	-	2	-0.42506 Hartree
16	-	2	-0.42097 Hartree
17	-	0	-0.03326 Hartree
18	-	0	0.01244 Hartree
19	-	0	0.06710 Hartree
20	-	0	0.08154 Hartree
21	-	0	0.10020 Hartree
22	-	0	0.11399 Hartree
23	-	0	0.13521 Hartree
24	-	0	0.18108 Hartree
25	-	0	0.19038 Hartree
26	-	0	0.19754 Hartree
27	-	0	0.20562 Hartree
28	-	0	0.22751 Hartree
29	-	0	0.25422 Hartree
30	-	0	0.27377 Hartree
31	-	0	0.28471 Hartree
32	-	0	0.29330 Hartree
33	-	0	0.31326 Hartree
34	-	0	0.37150 Hartree
35	-	0	0.39608 Hartree
36	-	0	0.40364 Hartree
37	-	0	0.46425 Hartree
38	-	0	0.54131 Hartree
39	-	0	0.72775 Hartree
40	-	0	0.79857 Hartree
41	-	0	0.84192 Hartree
42	-	0	0.89478 Hartree
43	-	0	0.93773 Hartree
44	-	0	0.96471 Hartree
45	-	0	1.00272 Hartree
46	-	0	1.03062 Hartree
47	-	0	1.04043 Hartree
48	-	0	1.04877 Hartree
49	-	0	1.06204 Hartree
50	-	0	1.09410 Hartree
51	-	0	1.10899 Hartree
52	-	0	1.14321 Hartree
53	-	0	1.16638 Hartree
54	-	0	1.28382 Hartree
55	-	0	1.31686 Hartree
56	-	0	1.37926 Hartree
57	-	0	1.53095 Hartree
58	-	0	1.54293 Hartree
59	-	0	1.54392 Hartree
60	-	0	1.57716 Hartree
61	-	0	1.58688 Hartree
62	-	0	1.63484 Hartree
63	-	0	1.72467 Hartree
64	-	0	1.77082 Hartree
65	-	0	1.82061 Hartree
66	-	0	1.91510 Hartree
67	-	0	1.91661 Hartree
68	-	0	1.99035 Hartree
69	-	0	2.05157 Hartree
70	-	0	2.17929 Hartree
71	-	0	2.30943 Hartree
72	-	0	2.36088 Hartree
73	-	0	2.48067 Hartree
74	-	0	2.53372 Hartree
75	-	0	2.57658 Hartree
76	-	0	2.71148 Hartree
77	-	0	2.77291 Hartree
78	-	0	2.98061 Hartree
79	-	0	3.73442 Hartree
80	-	0	4.18493 Hartree
81	-	0	4.41901 Hartree
82	-	0	4.65428 Hartree
83	-	0	4.69231 Hartree
84	-	0	4.69842 Hartree
85	-	0	4.86844 Hartree
86	-	0	4.93464 Hartree
87	-	0	4.99157 Hartree
88	-	0	5.07564 Hartree
89	-	0	5.11373 Hartree
90	-	0	5.23192 Hartree
91	-	0	5.34244 Hartree
92	-	0	5.50778 Hartree
93	-	0	5.73757 Hartree
94	-	0	6.13124 Hartree
95	-	0	6.35648 Hartree
96	-	0	6.69340 Hartree
97	-	0	6.70501 Hartree
98	-	0	6.73062 Hartree
99	-	0	6.73829 Hartree
100	-	0	6.73942 Hartree
101	-	0	6.83380 Hartree
102	-	0	6.91290 Hartree
103	-	0	6.91520 Hartree
104	-	0	6.91724 Hartree
105	-	0	6.99703 Hartree
106	-	0	7.07270 Hartree
107	-	0	7.12400 Hartree
108	-	0	7.17225 Hartree
109	-	0	7.19798 Hartree
110	-	0	7.24750 Hartree
111	-	0	35.51974 Hartree
112	-	0	49.90924 Hartree
113	-	0	50.04407 Hartree
114	-	0	50.07994 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	N	0.76649
2	O	-0.52564
3	H	0.49616
4	O	-0.33768
5	O	-0.39934

Display Range		- / 114
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999997805	-15.086396547 Hartree
2	N1 Val(2s)	1.027761310	-0.501361432 Hartree
3	N1 Ryd(3s)	0.001757947	0.979439195 Hartree
4	N1 Ryd(4s)	0.000041023	18.160514424 Hartree
5	N1 Ryd(5s)	0.000009423	15.558798031 Hartree
6	N1 Val(2p)	1.022003597	-0.281866966 Hartree
7	N1 Ryd(3p)	0.018672037	1.045097377 Hartree
8	N1 Ryd(4p)	0.000071806	4.099193910 Hartree
9	N1 Ryd(5p)	0.000013793	5.116140029 Hartree
10	N1 Val(2p)	1.003162221	-0.320305211 Hartree
11	N1 Ryd(3p)	0.008285146	1.036365522 Hartree
12	N1 Ryd(4p)	0.000061900	2.446584667 Hartree
13	N1 Ryd(5p)	0.000011615	4.054528844 Hartree
14	N1 Val(2p)	1.125899231	-0.384760614 Hartree
15	N1 Ryd(3p)	0.001889727	0.904520693 Hartree
16	N1 Ryd(5p)	0.000014474	1.006898547 Hartree
17	N1 Ryd(4p)	0.000014506	2.851515162 Hartree
18	N1 Ryd(3d)	0.005117941	2.276633759 Hartree
19	N1 Ryd(4d)	0.000173368	4.953133880 Hartree
20	N1 Ryd(3d)	0.007376253	1.975671875 Hartree
21	N1 Ryd(4d)	0.000076923	4.255806030 Hartree
22	N1 Ryd(3d)	0.003228772	1.858807864 Hartree
23	N1 Ryd(4d)	0.000070494	4.230630194 Hartree
24	N1 Ryd(3d)	0.006938289	2.309775836 Hartree
25	N1 Ryd(4d)	0.000119265	4.967580352 Hartree
26	N1 Ryd(3d)	0.000683570	2.040915763 Hartree
27	N1 Ryd(4d)	0.000054286	4.404663117 Hartree
28	O2 Cor(1s)	1.999996587	-19.740139681 Hartree
29	O2 Val(2s)	1.735165015	-0.944622381 Hartree
30	O2 Ryd(3s)	0.000443897	1.715911561 Hartree
31	O2 Ryd(4s)	0.000088355	2.879087661 Hartree
32	O2 Ryd(5s)	0.000001144	48.183800722 Hartree
33	O2 Val(2p)	1.672039613	-0.442057258 Hartree
34	O2 Ryd(3p)	0.001337497	0.585041938 Hartree
35	O2 Ryd(4p)	0.000361554	0.856279729 Hartree
36	O2 Ryd(5p)	0.000011309	5.429733699 Hartree
37	O2 Val(2p)	1.212490126	-0.357533364 Hartree
38	O2 Ryd(3p)	0.002750465	0.478063745 Hartree
39	O2 Ryd(4p)	0.000209360	0.781587174 Hartree
40	O2 Ryd(5p)	0.000013482	5.397617370 Hartree
41	O2 Val(2p)	1.883807833	-0.469965120 Hartree
42	O2 Ryd(3p)	0.001517493	0.483038854 Hartree
43	O2 Ryd(4p)	0.000076785	0.874285898 Hartree
44	O2 Ryd(5p)	0.000022306	4.868572993 Hartree
45	O2 Ryd(3d)	0.002882364	2.047917817 Hartree
46	O2 Ryd(4d)	0.000025634	6.967995530 Hartree
47	O2 Ryd(3d)	0.003077419	1.572063151 Hartree
48	O2 Ryd(4d)	0.000012904	6.680754878 Hartree
49	O2 Ryd(3d)	0.001099177	1.742974602 Hartree
50	O2 Ryd(4d)	0.000011555	6.776351541 Hartree
51	O2 Ryd(3d)	0.004981836	2.105924638 Hartree
52	O2 Ryd(4d)	0.000028211	7.011203416 Hartree
53	O2 Ryd(3d)	0.003174112	1.810480187 Hartree
54	O2 Ryd(4d)	0.000012559	6.819662994 Hartree
55	H3 Val(1s)	0.500750895	0.083511509 Hartree
56	H3 Ryd(2s)	0.000738080	1.220726726 Hartree
57	H3 Ryd(3s)	0.000334100	1.650564378 Hartree
58	H3 Ryd(2p)	0.000655126	2.524655127 Hartree
59	H3 Ryd(2p)	0.000416825	2.058587790 Hartree
60	H3 Ryd(2p)	0.000944242	1.739856928 Hartree
61	O4 Cor(1s)	1.999995880	-19.703448366 Hartree
62	O4 Val(2s)	1.734706631	-0.844993126 Hartree
63	O4 Ryd(3s)	0.001005795	1.733084470 Hartree
64	O4 Ryd(4s)	0.000037124	6.624888061 Hartree
65	O4 Ryd(5s)	0.000001683	41.839472251 Hartree
66	O4 Val(2p)	1.482106525	-0.344269346 Hartree
67	O4 Ryd(3p)	0.002072450	0.568864538 Hartree
68	O4 Ryd(4p)	0.000152098	1.027589319 Hartree
69	O4 Ryd(5p)	0.000041824	5.280909508 Hartree
70	O4 Val(2p)	1.644190302	-0.371045779 Hartree
71	O4 Ryd(3p)	0.002264514	0.572674845 Hartree
72	O4 Ryd(4p)	0.000168991	1.051563620 Hartree
73	O4 Ryd(5p)	0.000020827	5.154217347 Hartree
74	O4 Val(2p)	1.451724812	-0.356382401 Hartree
75	O4 Ryd(3p)	0.002139654	0.541002648 Hartree
76	O4 Ryd(4p)	0.000097152	1.050796787 Hartree
77	O4 Ryd(5p)	0.000038790	4.783892332 Hartree
78	O4 Ryd(3d)	0.004881594	2.177631268 Hartree
79	O4 Ryd(4d)	0.000034884	6.915754450 Hartree
80	O4 Ryd(3d)	0.003512984	1.842763587 Hartree
81	O4 Ryd(4d)	0.000018318	6.730943810 Hartree
82	O4 Ryd(3d)	0.002271560	1.771565169 Hartree
83	O4 Ryd(4d)	0.000016817	6.665396380 Hartree
84	O4 Ryd(3d)	0.004682355	2.103115049 Hartree
85	O4 Ryd(4d)	0.000032577	6.971488943 Hartree
86	O4 Ryd(3d)	0.001452096	1.869101696 Hartree
87	O4 Ryd(4d)	0.000008249	6.730259759 Hartree
88	O5 Cor(1s)	1.999995992	-19.700976271 Hartree
89	O5 Val(2s)	1.746261711	-0.856658996 Hartree
90	O5 Ryd(3s)	0.000813616	1.672147892 Hartree
91	O5 Ryd(4s)	0.000203622	2.776163160 Hartree
92	O5 Ryd(5s)	0.000003530	45.068277402 Hartree
93	O5 Val(2p)	1.297008768	-0.313895194 Hartree
94	O5 Ryd(3p)	0.001651658	0.553534288 Hartree
95	O5 Ryd(4p)	0.000164010	0.847807672 Hartree
96	O5 Ryd(5p)	0.000055050	5.535112450 Hartree
97	O5 Val(2p)	1.828991111	-0.408443357 Hartree
98	O5 Ryd(3p)	0.002089713	0.543097368 Hartree
99	O5 Ryd(4p)	0.000152627	0.933650506 Hartree
100	O5 Ryd(5p)	0.000006210	5.175321382 Hartree
101	O5 Val(2p)	1.503373364	-0.365786287 Hartree
102	O5 Ryd(3p)	0.001781307	0.521418454 Hartree
103	O5 Ryd(4p)	0.000163442	0.892157426 Hartree
104	O5 Ryd(5p)	0.000030302	4.941597512 Hartree
105	O5 Ryd(3d)	0.004446628	2.084646932 Hartree
106	O5 Ryd(4d)	0.000027060	6.965538516 Hartree
107	O5 Ryd(3d)	0.004931537	1.902240225 Hartree
108	O5 Ryd(4d)	0.000026826	6.810004413 Hartree
109	O5 Ryd(3d)	0.000724019	1.668278512 Hartree
110	O5 Ryd(4d)	0.000009021	6.607499351 Hartree
111	O5 Ryd(3d)	0.004962450	2.140255279 Hartree
112	O5 Ryd(4d)	0.000039002	6.933369673 Hartree
113	O5 Ryd(3d)	0.001417535	1.840076591 Hartree
114	O5 Ryd(4d)	0.000008823	6.742195575 Hartree

Display Range		- / 114
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999997805	-15.086396547 Hartree
2	CR(1)O2 s(100.00%)	1.999996587	-19.740139681 Hartree
3	CR(1)O4 s(100.00%)	1.999995880	-19.703448366 Hartree
4	CR(1)O5 s(100.00%)	1.999995992	-19.700976271 Hartree
5	LP(1)O2 s(57.70%)p0.73(42.21%)d0.00(0.09%)	1.987216669	-0.765017059 Hartree
6	LP(2)O2 s(0.00%)p1.00(99.79%)d0.00(0.21%)	1.888553916	-0.473055134 Hartree
7	LP(1)O4 s(73.93%)p0.35(26.03%)d0.00(0.04%)	1.981316723	-0.804974650 Hartree
8	LP(2)O4 s(0.12%)p99.99(99.63%)d2.12(0.25%)	1.858687169	-0.411493018 Hartree
9	LP(3)O4 s(0.00%)p1.00(99.61%)d0.00(0.39%)	1.457531126	-0.359032988 Hartree
10	LP(1)O5 s(75.15%)p0.33(24.81%)d0.00(0.04%)	1.980929044	-0.815492190 Hartree
11	LP(2)O5 s(0.15%)p99.99(99.61%)d1.65(0.24%)	1.870374186	-0.418373459 Hartree
12	BD(1)N1(O2) 1s(25.82%)p2.87(74.02%)d0.01(0.16%)	1.024119491	-0.403655065 Hartree
13	BD(1)O2(N1) 2s(18.69%)p4.33(80.97%)d0.02(0.34%)	1.149585541	-0.427579228 Hartree
14	BD(1)N1(O4) 1s(37.40%)p1.67(62.49%)d0.00(0.11%)	1.011128496	-0.328837267 Hartree
15	BD(1)O4(N1) 4s(25.98%)p2.83(73.51%)d0.02(0.51%)	1.034086586	-0.331050992 Hartree
16	BD(1)N1(O5) 1s(0.00%)p1.00(99.60%)d0.00(0.40%)	1.123861400	-0.380052390 Hartree
17	BD(1)O5(N1) 5s(0.00%)p1.00(99.61%)d0.00(0.39%)	1.508667327	-0.367132136 Hartree
18	BD(2)N1(O5) 1s(36.75%)p1.72(63.13%)d0.00(0.12%)	1.020333028	-0.342237324 Hartree
19	BD(2)O5(N1) 5s(24.72%)p3.02(74.77%)d0.02(0.51%)	1.033902412	-0.333379337 Hartree
20	BD(1)O2(H3) 2s(23.53%)p3.23(76.13%)d0.01(0.34%)	1.495478787	-0.547790384 Hartree
21	BD(1)H3(O2) 3s(99.88%)p0.00(0.12%)	0.501339655	0.092810259 Hartree
22	RY(1)N1 s(0.25%)p99.99(93.35%)d25.43(6.40%)	0.018285849	1.036879887 Hartree
23	RY(2)N1 s(4.14%)p13.12(54.32%)d10.03(41.54%)	0.012623888	1.478259761 Hartree
24	RY(3)N1 s(0.00%)p1.00(0.39%)d99.99(99.61%)	0.011718849	1.780491783 Hartree
25	RY(4)N1 s(0.21%)p24.50(5.16%)d99.99(94.62%)	0.004215348	2.263920690 Hartree
26	RY(5)N1 s(8.27%)p4.26(35.21%)d6.84(56.52%)	0.003661578	1.946692022 Hartree
27	RY(6)N1 s(0.00%)p1.00(0.81%)d99.99(99.19%)	0.002990129	1.574346164 Hartree
28	RY(7)N1 s(67.54%)p0.21(14.11%)d0.27(18.35%)	0.000488452	1.994431178 Hartree
29	RY(8)N1 s(29.55%)p1.55(45.92%)d0.83(24.53%)	0.000081303	7.967330326 Hartree
30	RY(9)N1 s(20.81%)p1.54(32.01%)d2.27(47.19%)	0.000000281	5.862849501 Hartree
31	RY(10)N1 s(0.00%)p1.00(99.60%)d0.00(0.40%)	0.000000000	0.912602540 Hartree
32	RY(11)N1 s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.000000000	1.003198985 Hartree
33	RY(12)N1 s(0.00%)p1.00(99.66%)d0.00(0.34%)	0.000000000	2.845178130 Hartree
34	RY(13)N1 s(3.76%)p11.37(42.73%)d14.24(53.51%)	0.000000261	4.536324825 Hartree
35	RY(14)N1 s(26.23%)p1.20(31.53%)d1.61(42.23%)	0.000000000	12.503538733 Hartree
36	RY(15)N1 s(19.04%)p1.86(35.48%)d2.39(45.48%)	0.000000000	6.027278395 Hartree
37	RY(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	4.446752612 Hartree
38	RY(17)N1 s(58.84%)p0.16(9.27%)d0.54(31.89%)	0.000000113	7.499294270 Hartree
39	RY(18)N1 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000000000	4.516571927 Hartree
40	RY(19)N1 s(9.32%)p4.96(46.27%)d4.76(44.41%)	0.000000000	4.385987520 Hartree
41	RY(20)N1 s(31.46%)p1.13(35.51%)d1.05(33.03%)	0.000000450	3.985460187 Hartree
42	RY(21)N1 s(10.55%)p5.05(53.29%)d3.43(36.15%)	0.000000000	6.034202865 Hartree
43	RY(22)N1 s(10.05%)p6.58(66.19%)d2.36(23.76%)	0.000000000	5.898110592 Hartree
44	RY(1)O2 s(20.59%)p3.74(77.09%)d0.11(2.32%)	0.001974946	0.690159543 Hartree
45	RY(2)O2 s(0.06%)p99.99(97.18%)d46.06(2.76%)	0.001277930	0.463236044 Hartree
46	RY(3)O2 s(0.00%)p1.00(87.84%)d0.14(12.16%)	0.000902603	0.884146991 Hartree
47	RY(4)O2 s(5.30%)p2.56(13.56%)d15.32(81.15%)	0.000262650	1.879066716 Hartree
48	RY(5)O2 s(20.44%)p1.84(37.56%)d2.05(41.99%)	0.000177029	1.937842670 Hartree
49	RY(6)O2 s(0.00%)p1.00(1.80%)d54.66(98.20%)	0.000168953	1.551574165 Hartree
50	RY(7)O2 s(2.84%)p23.79(67.46%)d10.48(29.71%)	0.000029494	2.165788880 Hartree
51	RY(8)O2 s(4.74%)p17.56(83.27%)d2.53(11.98%)	0.000012344	5.649350288 Hartree
52	RY(9)O2 s(27.05%)p1.35(36.57%)d1.34(36.38%)	0.000000006	9.358363031 Hartree
53	RY(10)O2 s(69.60%)p0.07(4.75%)d0.37(25.65%)	0.000000049	6.490449184 Hartree
54	RY(11)O2 s(0.00%)p1.00(98.96%)d0.01(1.04%)	0.000000000	0.596189845 Hartree
55	RY(12)O2 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000000	4.901169099 Hartree
56	RY(13)O2 s(6.44%)p12.18(78.44%)d2.35(15.12%)	0.000000861	7.146885746 Hartree
57	RY(14)O2 s(28.93%)p0.84(24.28%)d1.62(46.78%)	0.000000000	4.187119466 Hartree
58	RY(15)O2 s(85.84%)p0.02(1.52%)d0.15(12.63%)	0.000000000	33.885950651 Hartree
59	RY(16)O2 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	6.692798369 Hartree
60	RY(17)O2 s(0.00%)p1.00(10.44%)d8.58(89.56%)	0.000000000	1.706168455 Hartree
61	RY(18)O2 s(0.00%)p1.00(1.10%)d90.19(98.90%)	0.000000000	6.669085006 Hartree
62	RY(19)O2 s(4.03%)p10.29(41.45%)d13.53(54.52%)	0.000000000	3.989400266 Hartree
63	RY(20)O2 s(4.91%)p0.90(4.42%)d18.48(90.68%)	0.000000000	6.137774787 Hartree
64	RY(21)O2 s(15.53%)p1.97(30.58%)d3.47(53.89%)	0.000000224	2.522156428 Hartree
65	RY(22)O2 s(3.77%)p0.68(2.57%)d24.83(93.66%)	0.000000000	6.562938148 Hartree
66	RY(1)H3 s(0.00%)p1.00(100.00%)	0.000944242	1.739856928 Hartree
67	RY(2)H3 s(94.28%)p0.06(5.72%)	0.000783078	1.328943770 Hartree
68	RY(3)H3 s(41.33%)p1.42(58.67%)	0.000543282	1.801234576 Hartree
69	RY(4)H3 s(56.82%)p0.76(43.18%)	0.000202258	1.861123265 Hartree
70	RY(5)H3 s(7.69%)p12.00(92.31%)	0.000026754	2.453933661 Hartree
71	RY(1)O4 s(1.22%)p79.37(97.09%)d1.38(1.69%)	0.002654625	0.601727855 Hartree
72	RY(2)O4 s(0.00%)p1.00(97.32%)d0.03(2.68%)	0.002219275	0.796753794 Hartree
73	RY(3)O4 s(20.81%)p3.58(74.59%)d0.22(4.61%)	0.000680907	1.006592602 Hartree
74	RY(4)O4 s(14.51%)p3.14(45.58%)d2.75(39.91%)	0.000282379	1.897670015 Hartree
75	RY(5)O4 s(6.14%)p10.14(62.26%)d5.15(31.61%)	0.000098724	2.257183620 Hartree
76	RY(6)O4 s(0.00%)p1.00(1.28%)d76.92(98.72%)	0.000069687	1.533441598 Hartree
77	RY(7)O4 s(6.34%)p10.65(67.59%)d4.11(26.07%)	0.000045847	2.792932300 Hartree
78	RY(8)O4 s(14.71%)p2.69(39.57%)d3.11(45.73%)	0.000006460	4.805029964 Hartree
79	RY(9)O4 s(4.47%)p17.30(77.37%)d4.06(18.16%)	0.000000026	5.650965244 Hartree
80	RY(10)O4 s(55.39%)p0.38(21.00%)d0.43(23.62%)	0.000000037	3.856817527 Hartree
81	RY(11)O4 s(31.46%)p1.60(50.48%)d0.57(18.06%)	0.000000000	4.428159986 Hartree
82	RY(12)O4 s(0.00%)p1.00(99.33%)d0.01(0.67%)	0.000000000	0.867158481 Hartree
83	RY(13)O4 s(0.00%)p1.00(99.75%)d0.00(0.25%)	0.000000000	4.801053204 Hartree
84	RY(14)O4 s(91.15%)p0.04(3.36%)d0.06(5.49%)	0.000000000	40.129053112 Hartree
85	RY(15)O4 s(4.21%)p1.82(7.67%)d20.94(88.12%)	0.000000000	6.416004483 Hartree
86	RY(16)O4 s(0.00%)p1.00(1.46%)d67.47(98.54%)	0.000000000	1.957867892 Hartree
87	RY(17)O4 s(0.00%)p1.00(0.79%)d99.99(99.21%)	0.000000000	6.715792904 Hartree
88	RY(18)O4 s(21.82%)p0.49(10.77%)d3.09(67.41%)	0.000000000	3.955864467 Hartree
89	RY(19)O4 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000000000	6.716943426 Hartree
90	RY(20)O4 s(5.34%)p6.30(33.65%)d11.42(61.01%)	0.000000913	4.352217271 Hartree
91	RY(21)O4 s(16.57%)p0.37(6.12%)d4.66(77.31%)	0.000000122	1.837516325 Hartree
92	RY(22)O4 s(5.84%)p0.64(3.74%)d15.48(90.42%)	0.000000000	6.620090763 Hartree
93	RY(1)O5 s(0.00%)p1.00(96.19%)d0.04(3.81%)	0.002241398	0.830669541 Hartree
94	RY(2)O5 s(4.61%)p20.11(92.69%)d0.59(2.70%)	0.001936648	0.632245242 Hartree
95	RY(3)O5 s(20.95%)p3.66(76.60%)d0.12(2.45%)	0.000726991	0.885130022 Hartree
96	RY(4)O5 s(3.02%)p16.98(51.29%)d15.13(45.69%)	0.000251790	1.863052009 Hartree
97	RY(5)O5 s(0.00%)p1.00(27.76%)d2.60(72.24%)	0.000131093	1.346960814 Hartree
98	RY(6)O5 s(23.78%)p1.28(30.35%)d1.93(45.86%)	0.000115107	1.946075797 Hartree
99	RY(7)O5 s(5.94%)p12.61(74.93%)d3.22(19.12%)	0.000043218	3.777276578 Hartree
100	RY(8)O5 s(15.58%)p0.92(14.32%)d4.50(70.10%)	0.000022589	2.488670727 Hartree
101	RY(9)O5 s(2.25%)p36.42(81.91%)d7.04(15.84%)	0.000000023	4.557704326 Hartree
102	RY(10)O5 s(92.80%)p0.02(1.40%)d0.06(5.80%)	0.000000000	41.519667704 Hartree
103	RY(11)O5 s(0.00%)p1.00(72.19%)d0.39(27.81%)	0.000000000	0.911486395 Hartree
104	RY(12)O5 s(0.00%)p1.00(99.66%)d0.00(0.34%)	0.000000000	4.990508692 Hartree
105	RY(13)O5 s(13.83%)p3.25(45.02%)d2.97(41.14%)	0.000000815	5.094633202 Hartree
106	RY(14)O5 s(1.85%)p2.19(4.06%)d50.74(94.09%)	0.000000000	6.582865186 Hartree
107	RY(15)O5 s(0.00%)p1.00(2.47%)d39.48(97.53%)	0.000000000	1.925573576 Hartree
108	RY(16)O5 s(0.00%)p1.00(1.60%)d61.50(98.40%)	0.000000000	6.661210046 Hartree
109	RY(17)O5 s(67.61%)p0.27(18.11%)d0.21(14.28%)	0.000000084	2.055906608 Hartree
110	RY(18)O5 s(0.00%)p1.00(0.52%)d99.99(99.48%)	0.000000000	6.678132680 Hartree
111	RY(19)O5 s(17.76%)p4.24(75.30%)d0.39(6.94%)	0.000000000	3.191533196 Hartree
112	RY(20)O5 s(0.20%)p34.29(6.86%)d99.99(92.94%)	0.000000000	6.485294558 Hartree
113	RY(21)O5 s(27.17%)p0.88(23.95%)d1.80(48.88%)	0.000000218	2.360158756 Hartree
114	RY(22)O5 s(2.62%)p1.52(4.00%)d35.57(93.37%)	0.000000000	6.359228214 Hartree

Display Range		- / 114
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	1	1.999997805	-15.086396547 Hartree
2	CR(1)O2	2	1.999996587	-19.740139681 Hartree
3	CR(1)O4	3	1.999995880	-19.703448366 Hartree
4	CR(1)O5	4	1.999995992	-19.700976271 Hartree
5	LP(1)O2	5	1.987216669	-0.765017059 Hartree
6	LP(2)O2	6	1.888553916	-0.473055134 Hartree
7	LP(1)O4	7	1.981316723	-0.804974650 Hartree
8	LP(2)O4	8	1.858687169	-0.411493018 Hartree
9	LP(3)O4	9	1.457531126	-0.359032988 Hartree
10	LP(1)O5	10	1.980929044	-0.815492190 Hartree
11	LP(2)O5	11	1.870374186	-0.418373459 Hartree
12	BD(1)N1-O2	12, 13	1.994535189	-0.991690738 Hartree
13	BD(1)N1-O4	14, 15	1.996407303	-1.185130055 Hartree
14	BD(1)N1-O5	16, 17	1.997368948	-0.586630513 Hartree
15	BD(2)N1-O5	18, 19	1.997041946	-1.166957011 Hartree
16	BD(1)O2-H3	20, 21	1.989584401	-0.863385296 Hartree
17	BD*(1)N1-O2		0.179169843	0.160456445 Hartree
18	BD*(1)N1-O4		0.048807779	0.525241795 Hartree
19	BD*(1)N1-O5		0.635159780	-0.160554013 Hartree
20	BD*(2)N1-O5		0.057193494	0.491340350 Hartree
21	BD*(1)O2-H3		0.007234042	0.408405172 Hartree
22	RY(1)N1	22	0.018285849	1.036879887 Hartree
23	RY(2)N1	23	0.012623888	1.478259761 Hartree
24	RY(3)N1	24	0.011718849	1.780491783 Hartree
25	RY(4)N1	25	0.004215348	2.263920690 Hartree
26	RY(5)N1	26	0.003661578	1.946692022 Hartree
27	RY(6)N1	27	0.002990129	1.574346164 Hartree
28	RY(7)N1	28	0.000488452	1.994431178 Hartree
29	RY(8)N1	29	0.000081303	7.967330326 Hartree
30	RY(9)N1	30	0.000000281	5.862849501 Hartree
31	RY(10)N1	31	0.000000000	0.912602540 Hartree
32	RY(11)N1	32	0.000000000	1.003198985 Hartree
33	RY(12)N1	33	0.000000000	2.845178130 Hartree
34	RY(13)N1	34	0.000000261	4.536324825 Hartree
35	RY(14)N1	35	0.000000000	12.503538733 Hartree
36	RY(15)N1	36	0.000000000	6.027278395 Hartree
37	RY(16)N1	37	0.000000000	4.446752612 Hartree
38	RY(17)N1	38	0.000000113	7.499294270 Hartree
39	RY(18)N1	39	0.000000000	4.516571927 Hartree
40	RY(19)N1	40	0.000000000	4.385987520 Hartree
41	RY(20)N1	41	0.000000450	3.985460187 Hartree
42	RY(21)N1	42	0.000000000	6.034202865 Hartree
43	RY(22)N1	43	0.000000000	5.898110592 Hartree
44	RY(1)O2	44	0.001974946	0.690159543 Hartree
45	RY(2)O2	45	0.001277930	0.463236044 Hartree
46	RY(3)O2	46	0.000902603	0.884146991 Hartree
47	RY(4)O2	47	0.000262650	1.879066716 Hartree
48	RY(5)O2	48	0.000177029	1.937842670 Hartree
49	RY(6)O2	49	0.000168953	1.551574165 Hartree
50	RY(7)O2	50	0.000029494	2.165788880 Hartree
51	RY(8)O2	51	0.000012344	5.649350288 Hartree
52	RY(9)O2	52	0.000000006	9.358363031 Hartree
53	RY(10)O2	53	0.000000049	6.490449184 Hartree
54	RY(11)O2	54	0.000000000	0.596189845 Hartree
55	RY(12)O2	55	0.000000000	4.901169099 Hartree
56	RY(13)O2	56	0.000000861	7.146885746 Hartree
57	RY(14)O2	57	0.000000000	4.187119466 Hartree
58	RY(15)O2	58	0.000000000	33.885950651 Hartree
59	RY(16)O2	59	0.000000000	6.692798369 Hartree
60	RY(17)O2	60	0.000000000	1.706168455 Hartree
61	RY(18)O2	61	0.000000000	6.669085006 Hartree
62	RY(19)O2	62	0.000000000	3.989400266 Hartree
63	RY(20)O2	63	0.000000000	6.137774787 Hartree
64	RY(21)O2	64	0.000000224	2.522156428 Hartree
65	RY(22)O2	65	0.000000000	6.562938148 Hartree
66	RY(1)H3	66	0.000944242	1.739856928 Hartree
67	RY(2)H3	67	0.000783078	1.328943770 Hartree
68	RY(3)H3	68	0.000543282	1.801234576 Hartree
69	RY(4)H3	69	0.000202258	1.861123265 Hartree
70	RY(5)H3	70	0.000026754	2.453933661 Hartree
71	RY(1)O4	71	0.002654625	0.601727855 Hartree
72	RY(2)O4	72	0.002219275	0.796753794 Hartree
73	RY(3)O4	73	0.000680907	1.006592602 Hartree
74	RY(4)O4	74	0.000282379	1.897670015 Hartree
75	RY(5)O4	75	0.000098724	2.257183620 Hartree
76	RY(6)O4	76	0.000069687	1.533441598 Hartree
77	RY(7)O4	77	0.000045847	2.792932300 Hartree
78	RY(8)O4	78	0.000006460	4.805029964 Hartree
79	RY(9)O4	79	0.000000026	5.650965244 Hartree
80	RY(10)O4	80	0.000000037	3.856817527 Hartree
81	RY(11)O4	81	0.000000000	4.428159986 Hartree
82	RY(12)O4	82	0.000000000	0.867158481 Hartree
83	RY(13)O4	83	0.000000000	4.801053204 Hartree
84	RY(14)O4	84	0.000000000	40.129053112 Hartree
85	RY(15)O4	85	0.000000000	6.416004483 Hartree
86	RY(16)O4	86	0.000000000	1.957867892 Hartree
87	RY(17)O4	87	0.000000000	6.715792904 Hartree
88	RY(18)O4	88	0.000000000	3.955864467 Hartree
89	RY(19)O4	89	0.000000000	6.716943426 Hartree
90	RY(20)O4	90	0.000000913	4.352217271 Hartree
91	RY(21)O4	91	0.000000122	1.837516325 Hartree
92	RY(22)O4	92	0.000000000	6.620090763 Hartree
93	RY(1)O5	93	0.002241398	0.830669541 Hartree
94	RY(2)O5	94	0.001936648	0.632245242 Hartree
95	RY(3)O5	95	0.000726991	0.885130022 Hartree
96	RY(4)O5	96	0.000251790	1.863052009 Hartree
97	RY(5)O5	97	0.000131093	1.346960814 Hartree
98	RY(6)O5	98	0.000115107	1.946075797 Hartree
99	RY(7)O5	99	0.000043218	3.777276578 Hartree
100	RY(8)O5	100	0.000022589	2.488670727 Hartree
101	RY(9)O5	101	0.000000023	4.557704326 Hartree
102	RY(10)O5	102	0.000000000	41.519667704 Hartree
103	RY(11)O5	103	0.000000000	0.911486395 Hartree
104	RY(12)O5	104	0.000000000	4.990508692 Hartree
105	RY(13)O5	105	0.000000815	5.094633202 Hartree
106	RY(14)O5	106	0.000000000	6.582865186 Hartree
107	RY(15)O5	107	0.000000000	1.925573576 Hartree
108	RY(16)O5	108	0.000000000	6.661210046 Hartree
109	RY(17)O5	109	0.000000084	2.055906608 Hartree
110	RY(18)O5	110	0.000000000	6.678132680 Hartree
111	RY(19)O5	111	0.000000000	3.191533196 Hartree
112	RY(20)O5	112	0.000000000	6.485294558 Hartree
113	RY(21)O5	113	0.000000218	2.360158756 Hartree
114	RY(22)O5	114	0.000000000	6.359228214 Hartree

CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR