WebMO Job Summary

513827: m-toluyl chloride C8H7OCl, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M06/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C8H7ClO
Symmetry C1
Basis 6-31G(d)
RM06 Energy -844.199407151 Hartree
Dipole Moment 4.4836 Debye
Server batch (526867)
CPU time 349.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.4863580 0.08293597566
b 0.6925250 0.02310014750
c 0.5434878 0.01812880163

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -101.71790 Ha
2 - 2 - -19.26381 Ha
3 - 2 - -10.41062 Ha
4 - 2 - -10.29567 Ha
5 - 2 - -10.28957 Ha
6 - 2 - -10.28519 Ha
7 - 2 - -10.28447 Ha
8 - 2 - -10.28260 Ha
9 - 2 - -10.28138 Ha
10 - 2 - -10.26815 Ha
11 - 2 - -9.58238 Ha
12 - 2 - -7.29366 Ha
13 - 2 - -7.28562 Ha
14 - 2 - -7.28462 Ha
15 - 2 - -1.10912 Ha
16 - 2 - -0.89772 Ha
17 - 2 - -0.86102 Ha
18 - 2 - -0.80685 Ha
19 - 2 - -0.78809 Ha
20 - 2 - -0.71463 Ha
21 - 2 - -0.66986 Ha
22 - 2 - -0.62481 Ha
23 - 2 - -0.57128 Ha
24 - 2 - -0.53656 Ha
25 - 2 - -0.50626 Ha
26 - 2 - -0.49073 Ha
27 - 2 - -0.46628 Ha
28 - 2 - -0.46257 Ha
29 - 2 - -0.45645 Ha
30 - 2 - -0.44263 Ha
31 - 2 - -0.44015 Ha
32 - 2 - -0.40922 Ha
33 - 2 - -0.38324 Ha
34 - 2 - -0.38237 Ha
35 - 2 - -0.37000 Ha
36 - 2 - -0.32967 Ha
37 - 2 - -0.32821 Ha
38 - 2 - -0.30498 Ha
39 - 2 - -0.28532 Ha
40 - 2 - -0.27379 Ha
41 - 0 - -0.06736 Ha
42 - 0 - -0.01116 Ha
43 - 0 - 0.03361 Ha
44 - 0 - 0.03555 Ha
45 - 0 - 0.09472 Ha
46 - 0 - 0.11978 Ha
47 - 0 - 0.13933 Ha
48 - 0 - 0.14551 Ha
49 - 0 - 0.15536 Ha
50 - 0 - 0.17596 Ha
51 - 0 - 0.18448 Ha
52 - 0 - 0.19223 Ha
53 - 0 - 0.22039 Ha
54 - 0 - 0.26517 Ha
55 - 0 - 0.28006 Ha
56 - 0 - 0.28280 Ha
57 - 0 - 0.30700 Ha
58 - 0 - 0.33991 Ha
59 - 0 - 0.36936 Ha
60 - 0 - 0.39491 Ha
61 - 0 - 0.43307 Ha
62 - 0 - 0.45167 Ha
63 - 0 - 0.46020 Ha
64 - 0 - 0.49605 Ha
65 - 0 - 0.50498 Ha
66 - 0 - 0.52145 Ha
67 - 0 - 0.53071 Ha
68 - 0 - 0.53600 Ha
69 - 0 - 0.54462 Ha
70 - 0 - 0.55543 Ha
71 - 0 - 0.56910 Ha
72 - 0 - 0.58165 Ha
73 - 0 - 0.59896 Ha
74 - 0 - 0.60343 Ha
75 - 0 - 0.61363 Ha
76 - 0 - 0.63211 Ha
77 - 0 - 0.65053 Ha
78 - 0 - 0.67387 Ha
79 - 0 - 0.70280 Ha
80 - 0 - 0.71642 Ha
81 - 0 - 0.72737 Ha
82 - 0 - 0.73837 Ha
83 - 0 - 0.75188 Ha
84 - 0 - 0.77795 Ha
85 - 0 - 0.78243 Ha
86 - 0 - 0.79092 Ha
87 - 0 - 0.81414 Ha
88 - 0 - 0.83838 Ha
89 - 0 - 0.83976 Ha
90 - 0 - 0.86930 Ha
91 - 0 - 0.87570 Ha
92 - 0 - 0.88061 Ha
93 - 0 - 0.89600 Ha
94 - 0 - 0.90081 Ha
95 - 0 - 0.93563 Ha
96 - 0 - 0.95251 Ha
97 - 0 - 0.97847 Ha
98 - 0 - 0.99430 Ha
99 - 0 - 1.01204 Ha
100 - 0 - 1.03836 Ha
101 - 0 - 1.07419 Ha
102 - 0 - 1.11751 Ha
103 - 0 - 1.12011 Ha
104 - 0 - 1.14411 Ha
105 - 0 - 1.15401 Ha
106 - 0 - 1.18073 Ha
107 - 0 - 1.23572 Ha
108 - 0 - 1.28431 Ha
109 - 0 - 1.31365 Ha
110 - 0 - 1.33773 Ha
111 - 0 - 1.35680 Ha
112 - 0 - 1.35928 Ha
113 - 0 - 1.42769 Ha
114 - 0 - 1.43841 Ha
115 - 0 - 1.45406 Ha
116 - 0 - 1.45598 Ha
117 - 0 - 1.46982 Ha
118 - 0 - 1.54802 Ha
119 - 0 - 1.67385 Ha
120 - 0 - 1.70600 Ha
121 - 0 - 1.73906 Ha
122 - 0 - 1.76723 Ha
123 - 0 - 1.77388 Ha
124 - 0 - 1.81977 Ha
125 - 0 - 1.83684 Ha
126 - 0 - 1.85065 Ha
127 - 0 - 1.85648 Ha
128 - 0 - 1.86858 Ha
129 - 0 - 1.90988 Ha
130 - 0 - 1.96524 Ha
131 - 0 - 1.99108 Ha
132 - 0 - 2.01359 Ha
133 - 0 - 2.03945 Ha
134 - 0 - 2.08257 Ha
135 - 0 - 2.10256 Ha
136 - 0 - 2.12057 Ha
137 - 0 - 2.14366 Ha
138 - 0 - 2.22546 Ha
139 - 0 - 2.24864 Ha
140 - 0 - 2.27087 Ha
141 - 0 - 2.27781 Ha
142 - 0 - 2.29176 Ha
143 - 0 - 2.30092 Ha
144 - 0 - 2.38701 Ha
145 - 0 - 2.39644 Ha
146 - 0 - 2.52001 Ha
147 - 0 - 2.58264 Ha
148 - 0 - 2.60297 Ha
149 - 0 - 2.62069 Ha
150 - 0 - 2.64192 Ha
151 - 0 - 2.73899 Ha
152 - 0 - 2.75116 Ha
153 - 0 - 2.81692 Ha
154 - 0 - 2.85058 Ha
155 - 0 - 2.93003 Ha
156 - 0 - 2.99268 Ha
157 - 0 - 3.10317 Ha
158 - 0 - 3.37688 Ha
159 - 0 - 3.92895 Ha
160 - 0 - 4.04663 Ha
161 - 0 - 4.07190 Ha
162 - 0 - 4.08545 Ha
163 - 0 - 4.19216 Ha
164 - 0 - 4.21735 Ha
165 - 0 - 4.27559 Ha
166 - 0 - 4.34003 Ha
167 - 0 - 4.40597 Ha
168 - 0 - 4.67423 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.71529  
2 C -0.02934  
3 C -0.19761  
4 C -0.23492  
5 C -0.19116  
6 C -0.18626  
7 C -0.17673  
8 H 0.25992  
9 C 0.58461  
10 O -0.50969  
11 Cl -0.11943  
12 H 0.26220  
13 H 0.25004  
14 H 0.24299  
15 H 0.25022  
16 H 0.25379  
17 H 0.25665  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999995603 - -10.268114811 Hartree
2 C1 Val(2s) 1.101013752 - -0.205475288 Hartree
3 C1 Ryd(3s) 0.000260368 - 1.325593167 Hartree
4 C1 Ryd(4s) 0.000013774 - 4.163704477 Hartree
5 C1 Val(2p) 1.148848442 - -0.088166625 Hartree
6 C1 Ryd(3p) 0.001580322 - 0.553456554 Hartree
7 C1 Val(2p) 1.202226180 - -0.101616577 Hartree
8 C1 Ryd(3p) 0.002364541 - 0.623371986 Hartree
9 C1 Val(2p) 1.255679473 - -0.115849779 Hartree
10 C1 Ryd(3p) 0.000362370 - 0.622036216 Hartree
11 C1 Ryd(3d) 0.000577565 - 2.123121840 Hartree
12 C1 Ryd(3d) 0.000941441 - 2.086184922 Hartree
13 C1 Ryd(3d) 0.000222454 - 1.768714216 Hartree
14 C1 Ryd(3d) 0.000578884 - 2.104725681 Hartree
15 C1 Ryd(3d) 0.000629422 - 2.059604481 Hartree
16 C2 Cor(1s) 1.999997432 - -10.289510389 Hartree
17 C2 Val(2s) 0.881952549 - -0.073644406 Hartree
18 C2 Ryd(3s) 0.000321503 - 1.016304405 Hartree
19 C2 Ryd(4s) 0.000070907 - 4.225602434 Hartree
20 C2 Val(2p) 1.075999121 - -0.026246967 Hartree
21 C2 Ryd(3p) 0.004105922 - 1.052211280 Hartree
22 C2 Val(2p) 1.080034385 - -0.025751545 Hartree
23 C2 Ryd(3p) 0.003939998 - 0.994815095 Hartree
24 C2 Val(2p) 0.978480259 - -0.113273160 Hartree
25 C2 Ryd(3p) 0.001454964 - 0.665638207 Hartree
26 C2 Ryd(3d) 0.000623192 - 2.399033055 Hartree
27 C2 Ryd(3d) 0.000624745 - 1.894068362 Hartree
28 C2 Ryd(3d) 0.000467398 - 1.900565040 Hartree
29 C2 Ryd(3d) 0.000785998 - 2.448070374 Hartree
30 C2 Ryd(3d) 0.000481582 - 2.267059632 Hartree
31 C3 Cor(1s) 1.999997170 - -10.284430083 Hartree
32 C3 Val(2s) 0.958947359 - -0.107270370 Hartree
33 C3 Ryd(3s) 0.000568035 - 1.202388847 Hartree
34 C3 Ryd(4s) 0.000049505 - 4.015061304 Hartree
35 C3 Val(2p) 1.180248483 - -0.066205101 Hartree
36 C3 Ryd(3p) 0.004784090 - 1.058720818 Hartree
37 C3 Val(2p) 1.084278302 - -0.025138396 Hartree
38 C3 Ryd(3p) 0.003473356 - 0.754546009 Hartree
39 C3 Val(2p) 0.962039588 - -0.122809936 Hartree
40 C3 Ryd(3p) 0.000369199 - 0.608419735 Hartree
41 C3 Ryd(3d) 0.000694367 - 2.356063886 Hartree
42 C3 Ryd(3d) 0.000377098 - 1.783161483 Hartree
43 C3 Ryd(3d) 0.000458810 - 1.898093070 Hartree
44 C3 Ryd(3d) 0.000683244 - 2.326955205 Hartree
45 C3 Ryd(3d) 0.000639355 - 2.218339754 Hartree
46 C4 Cor(1s) 1.999997095 - -10.281407022 Hartree
47 C4 Val(2s) 0.961801837 - -0.110685744 Hartree
48 C4 Ryd(3s) 0.000691727 - 1.233588636 Hartree
49 C4 Ryd(4s) 0.000041420 - 3.968807381 Hartree
50 C4 Val(2p) 1.061259879 - -0.016003424 Hartree
51 C4 Ryd(3p) 0.004397225 - 0.683741849 Hartree
52 C4 Val(2p) 1.203437495 - -0.071779060 Hartree
53 C4 Ryd(3p) 0.005499384 - 1.094446462 Hartree
54 C4 Val(2p) 0.994498677 - -0.122277882 Hartree
55 C4 Ryd(3p) 0.000503584 - 0.602414070 Hartree
56 C4 Ryd(3d) 0.000609142 - 2.356902468 Hartree
57 C4 Ryd(3d) 0.000481243 - 1.924856966 Hartree
58 C4 Ryd(3d) 0.000363617 - 1.760699085 Hartree
59 C4 Ryd(3d) 0.000713600 - 2.316958621 Hartree
60 C4 Ryd(3d) 0.000628266 - 2.222586495 Hartree
61 C5 Cor(1s) 1.999997090 - -10.285140747 Hartree
62 C5 Val(2s) 0.957446938 - -0.103967317 Hartree
63 C5 Ryd(3s) 0.000597903 - 1.274574251 Hartree
64 C5 Ryd(4s) 0.000045160 - 3.956429014 Hartree
65 C5 Val(2p) 1.167037774 - -0.059239023 Hartree
66 C5 Ryd(3p) 0.004648056 - 0.997975817 Hartree
67 C5 Val(2p) 1.102745234 - -0.033369879 Hartree
68 C5 Ryd(3p) 0.004028800 - 0.830576099 Hartree
69 C5 Val(2p) 0.951184412 - -0.121342184 Hartree
70 C5 Ryd(3p) 0.000625333 - 0.605684604 Hartree
71 C5 Ryd(3d) 0.000651933 - 2.335814512 Hartree
72 C5 Ryd(3d) 0.000434785 - 1.812636070 Hartree
73 C5 Ryd(3d) 0.000422404 - 1.872584034 Hartree
74 C5 Ryd(3d) 0.000648275 - 2.368065921 Hartree
75 C5 Ryd(3d) 0.000645731 - 2.236376099 Hartree
76 C6 Cor(1s) 1.999997406 - -10.295632145 Hartree
77 C6 Val(2s) 0.902734860 - -0.086119674 Hartree
78 C6 Ryd(3s) 0.001028447 - 1.026476693 Hartree
79 C6 Ryd(4s) 0.000081321 - 4.190883705 Hartree
80 C6 Val(2p) 1.082004167 - -0.058491641 Hartree
81 C6 Ryd(3p) 0.005047281 - 1.121173887 Hartree
82 C6 Val(2p) 1.113461743 - -0.042639466 Hartree
83 C6 Ryd(3p) 0.004342675 - 1.118789055 Hartree
84 C6 Val(2p) 1.074045423 - -0.133294539 Hartree
85 C6 Ryd(3p) 0.000709102 - 0.673045670 Hartree
86 C6 Ryd(3d) 0.000792066 - 2.471062433 Hartree
87 C6 Ryd(3d) 0.000261526 - 1.862670502 Hartree
88 C6 Ryd(3d) 0.000574494 - 1.903453938 Hartree
89 C6 Ryd(3d) 0.000692197 - 2.426958371 Hartree
90 C6 Ryd(3d) 0.000484744 - 2.275488436 Hartree
91 C7 Cor(1s) 1.999997127 - -10.282590181 Hartree
92 C7 Val(2s) 0.948873547 - -0.093792770 Hartree
93 C7 Ryd(3s) 0.000626453 - 1.258991798 Hartree
94 C7 Ryd(4s) 0.000056267 - 3.996782469 Hartree
95 C7 Val(2p) 1.053869913 - -0.014115547 Hartree
96 C7 Ryd(3p) 0.003725870 - 0.779339961 Hartree
97 C7 Val(2p) 1.208685746 - -0.075267706 Hartree
98 C7 Ryd(3p) 0.005148945 - 1.119590071 Hartree
99 C7 Val(2p) 0.952428574 - -0.121056300 Hartree
100 C7 Ryd(3p) 0.000556342 - 0.608098860 Hartree
101 C7 Ryd(3d) 0.000636717 - 2.379267611 Hartree
102 C7 Ryd(3d) 0.000495430 - 1.920483139 Hartree
103 C7 Ryd(3d) 0.000325982 - 1.772388334 Hartree
104 C7 Ryd(3d) 0.000675774 - 2.353388261 Hartree
105 C7 Ryd(3d) 0.000627495 - 2.248450134 Hartree
106 H8 Val(1s) 0.738605685 - 0.077060311 Hartree
107 H8 Ryd(2s) 0.001470970 - 0.588964651 Hartree
108 C9 Cor(1s) 1.999996151 - -10.410587660 Hartree
109 C9 Val(2s) 0.873179824 - -0.176506815 Hartree
110 C9 Ryd(3s) 0.005888436 - 1.214272618 Hartree
111 C9 Ryd(4s) 0.000201484 - 3.596932773 Hartree
112 C9 Val(2p) 0.928407299 - -0.096528283 Hartree
113 C9 Ryd(3p) 0.005425391 - 0.757695801 Hartree
114 C9 Val(2p) 0.791507156 - -0.004102262 Hartree
115 C9 Ryd(3p) 0.023500932 - 0.790041161 Hartree
116 C9 Val(2p) 0.775347507 - -0.155063593 Hartree
117 C9 Ryd(3p) 0.001559799 - 0.568769463 Hartree
118 C9 Ryd(3d) 0.004435068 - 2.371632901 Hartree
119 C9 Ryd(3d) 0.000836885 - 1.767609041 Hartree
120 C9 Ryd(3d) 0.002626819 - 2.059621461 Hartree
121 C9 Ryd(3d) 0.001721480 - 2.343424810 Hartree
122 C9 Ryd(3d) 0.000754640 - 2.126748689 Hartree
123 O10 Cor(1s) 1.999997062 - -19.263643401 Hartree
124 O10 Val(2s) 1.692605431 - -0.717061632 Hartree
125 O10 Ryd(3s) 0.001014516 - 1.891673168 Hartree
126 O10 Ryd(4s) 0.000034302 - 3.605523930 Hartree
127 O10 Val(2p) 1.777000552 - -0.297828034 Hartree
128 O10 Ryd(3p) 0.002853281 - 1.177991435 Hartree
129 O10 Val(2p) 1.613576900 - -0.333257524 Hartree
130 O10 Ryd(3p) 0.000303192 - 1.236557431 Hartree
131 O10 Val(2p) 1.405414430 - -0.284064633 Hartree
132 O10 Ryd(3p) 0.000995800 - 1.000597809 Hartree
133 O10 Ryd(3d) 0.004880024 - 2.127460282 Hartree
134 O10 Ryd(3d) 0.000154650 - 1.814516565 Hartree
135 O10 Ryd(3d) 0.005051387 - 1.981391180 Hartree
136 O10 Ryd(3d) 0.004446791 - 2.400762508 Hartree
137 O10 Ryd(3d) 0.001359634 - 2.062059084 Hartree
138 Cl11 Cor(1s) 1.999999992 - -101.650208495 Hartree
139 Cl11 Cor(2s) 1.999995222 - -9.649788148 Hartree
140 Cl11 Val(3s) 1.883514667 - -0.752900237 Hartree
141 Cl11 Ryd(4s) 0.001626741 - 0.652967623 Hartree
142 Cl11 Ryd(5s) 0.000005713 - 4.207477611 Hartree
143 Cl11 Cor(2p) 1.999988784 - -7.290734925 Hartree
144 Cl11 Val(3p) 1.563238970 - -0.293077865 Hartree
145 Cl11 Ryd(4p) 0.001972997 - 0.520873411 Hartree
146 Cl11 Cor(2p) 1.999990280 - -7.287435610 Hartree
147 Cl11 Val(3p) 1.757726674 - -0.303818968 Hartree
148 Cl11 Ryd(4p) 0.001799468 - 0.507854711 Hartree
149 Cl11 Cor(2p) 1.999998005 - -7.285586294 Hartree
150 Cl11 Val(3p) 1.901603189 - -0.321314755 Hartree
151 Cl11 Ryd(4p) 0.000680396 - 0.495070244 Hartree
152 Cl11 Ryd(3d) 0.003202643 - 1.134627807 Hartree
153 Cl11 Ryd(3d) 0.001125181 - 0.914931157 Hartree
154 Cl11 Ryd(3d) 0.000481570 - 0.906798813 Hartree
155 Cl11 Ryd(3d) 0.001406272 - 1.126386012 Hartree
156 Cl11 Ryd(3d) 0.001074675 - 0.981122482 Hartree
157 H12 Val(1s) 0.736776201 - 0.076430525 Hartree
158 H12 Ryd(2s) 0.001021929 - 0.582683897 Hartree
159 H13 Val(1s) 0.749218279 - 0.073931759 Hartree
160 H13 Ryd(2s) 0.000742926 - 0.541828408 Hartree
161 H14 Val(1s) 0.756091422 - 0.064450621 Hartree
162 H14 Ryd(2s) 0.000913946 - 0.549164213 Hartree
163 H15 Val(1s) 0.749145144 - 0.071996173 Hartree
164 H15 Ryd(2s) 0.000633300 - 0.638460917 Hartree
165 H16 Val(1s) 0.745468430 - 0.069839621 Hartree
166 H16 Ryd(2s) 0.000744332 - 0.630109347 Hartree
167 H17 Val(1s) 0.742577396 - 0.070952662 Hartree
168 H17 Ryd(2s) 0.000767619 - 0.628508360 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999995603 - -10.268114811 Hartree
2 CR(1)C2 s(100.00%) 1.999997432 - -10.289510389 Hartree
3 CR(1)C3 s(100.00%) 1.999997170 - -10.284430083 Hartree
4 CR(1)C4 s(100.00%) 1.999997095 - -10.281407022 Hartree
5 CR(1)C5 s(100.00%) 1.999997090 - -10.285140747 Hartree
6 CR(1)C6 s(100.00%) 1.999997406 - -10.295632145 Hartree
7 CR(1)C7 s(100.00%) 1.999997127 - -10.282590181 Hartree
8 CR(1)C9 s(100.00%) 1.999996151 - -10.410587660 Hartree
9 CR(1)O10 s(100.00%) 1.999997062 - -19.263643401 Hartree
10 CR(1)Cl11 s(100.00%) 1.999999992 - -101.650208495 Hartree
11 CR(2)Cl11 s(100.00%) 1.999995222 - -9.649788148 Hartree
12 CR(3)Cl11 s(0.00%)p1.00(100.00%) 1.999988784 - -7.290734925 Hartree
13 CR(4)Cl11 s(0.00%)p1.00(100.00%) 1.999990280 - -7.287435610 Hartree
14 CR(5)Cl11 s(0.00%)p1.00(100.00%) 1.999998005 - -7.285586294 Hartree
15 LP(1)O10 s(55.31%)p0.81(44.63%)d0.00(0.06%) 1.976549096 - -0.587569070 Hartree
16 LP(2)O10 s(0.48%)p99.99(99.24%)d0.58(0.28%) 1.780023448 - -0.302939470 Hartree
17 LP(1)Cl11 s(84.96%)p0.18(15.04%)d0.00(0.00%) 1.994552944 - -0.714942932 Hartree
18 LP(2)Cl11 s(0.20%)p99.99(99.77%)d0.16(0.03%) 1.967597065 - -0.320619160 Hartree
19 LP(3)Cl11 s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.902967044 - -0.321514330 Hartree
20 BD(1)C1(C2) 1s(29.25%)p2.42(70.70%)d0.00(0.05%) 0.977362020 - -0.058898115 Hartree
21 BD(1)C2(C1) 2s(31.93%)p2.13(68.03%)d0.00(0.04%) 1.020938768 - -0.074416357 Hartree
22 BD(1)C1(H15) 1s(23.94%)p3.18(76.01%)d0.00(0.05%) 1.245532961 - -0.145088304 Hartree
23 BD(1)H15(C1) 15s(100.00%) 0.749145054 - 0.072181362 Hartree
24 BD(1)C1(H16) 1s(23.48%)p3.26(76.46%)d0.00(0.05%) 1.243987023 - -0.146091834 Hartree
25 BD(1)H16(C1) 16s(100.00%) 0.745467787 - 0.070340670 Hartree
26 BD(1)C1(H17) 1s(23.33%)p3.28(76.61%)d0.00(0.05%) 1.244756335 - -0.146379036 Hartree
27 BD(1)H17(C1) 17s(100.00%) 0.742576391 - 0.071581578 Hartree
28 BD(1)C2(C3) 2s(33.69%)p1.97(66.27%)d0.00(0.05%) 1.012155885 - -0.026899780 Hartree
29 BD(1)C3(C2) 3s(35.66%)p1.80(64.29%)d0.00(0.05%) 0.987503811 - -0.013549499 Hartree
30 BD(1)C2(C7) 2s(34.31%)p1.91(65.64%)d0.00(0.05%) 1.006884166 - -0.016769917 Hartree
31 BD(1)C7(C2) 7s(36.33%)p1.75(63.62%)d0.00(0.05%) 0.989117465 - -0.006010261 Hartree
32 BD(2)C2(C7) 2s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.978740714 - -0.113468113 Hartree
33 BD(2)C7(C2) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.952646682 - -0.119652409 Hartree
34 BD(1)C3(C4) 3s(35.89%)p1.78(64.06%)d0.00(0.05%) 1.000521672 - -0.018514949 Hartree
35 BD(1)C4(C3) 4s(35.50%)p1.82(64.45%)d0.00(0.05%) 0.994163459 - -0.015537703 Hartree
36 BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.962287912 - -0.122256665 Hartree
37 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.994876721 - -0.122462583 Hartree
38 BD(1)C3(H14) 3s(28.39%)p2.52(71.56%)d0.00(0.05%) 1.239425989 - -0.151159506 Hartree
39 BD(1)H14(C3) 14s(100.00%) 0.756088036 - 0.065474705 Hartree
40 BD(1)C4(C5) 4s(35.40%)p1.82(64.54%)d0.00(0.05%) 0.991324521 - -0.015623747 Hartree
41 BD(1)C5(C4) 5s(35.71%)p1.80(64.24%)d0.00(0.05%) 1.002630534 - -0.018457733 Hartree
42 BD(1)C4(H13) 4s(29.05%)p2.44(70.90%)d0.00(0.05%) 1.245731222 - -0.150163734 Hartree
43 BD(1)H13(C4) 13s(100.00%) 0.749215758 - 0.074826088 Hartree
44 BD(1)C5(C6) 5s(34.79%)p1.87(65.15%)d0.00(0.05%) 0.969175764 - -0.006712509 Hartree
45 BD(1)C6(C5) 6s(35.87%)p1.79(64.09%)d0.00(0.04%) 1.029186564 - -0.039617376 Hartree
46 BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.951352503 - -0.120073281 Hartree
47 BD(2)C6(C5) 6s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.073968834 - -0.133139705 Hartree
48 BD(1)C5(H12) 5s(29.44%)p2.39(70.51%)d0.00(0.05%) 1.259257337 - -0.156082249 Hartree
49 BD(1)H12(C5) 12s(100.00%) 0.736770221 - 0.077837192 Hartree
50 BD(1)C6(C7) 6s(34.50%)p1.90(65.46%)d0.00(0.04%) 1.020974259 - -0.037368847 Hartree
51 BD(1)C7(C6) 7s(34.72%)p1.88(65.23%)d0.00(0.05%) 0.968342688 - -0.010627087 Hartree
52 BD(1)C6(C9) 6s(29.57%)p2.38(70.37%)d0.00(0.06%) 1.049657345 - -0.102146414 Hartree
53 BD(1)C9(C6) 9s(43.05%)p1.32(56.89%)d0.00(0.06%) 0.996267244 - -0.093748199 Hartree
54 BD(1)C7(H8) 7s(28.91%)p2.46(71.04%)d0.00(0.05%) 1.257027538 - -0.152418582 Hartree
55 BD(1)H8(C7) 8s(100.00%) 0.738596503 - 0.078775646 Hartree
56 BD(1)C9(O10) 9s(34.11%)p1.93(65.76%)d0.00(0.13%) 0.676121977 - 0.069888380 Hartree
57 BD(1)O10(C9) 10s(44.21%)p1.25(55.46%)d0.01(0.33%) 1.338026202 - -0.455402275 Hartree
58 BD(2)C9(O10) 9s(0.00%)p1.00(99.71%)d0.00(0.29%) 0.775700160 - -0.147230270 Hartree
59 BD(2)O10(C9) 10s(0.00%)p1.00(99.63%)d0.00(0.37%) 1.410624395 - -0.284683972 Hartree
60 BD(1)C9(Cl11) 9s(22.79%)p3.38(77.01%)d0.01(0.21%) 0.928134468 - -0.218918652 Hartree
61 BD(1)Cl11(C9) 11s(14.91%)p5.68(84.73%)d0.02(0.36%) 1.249944818 - -0.302479979 Hartree
62 RY(1)C1 s(0.01%)p99.99(94.89%)d99.99(5.10%) 0.002715899 - 0.737763489 Hartree
63 RY(2)C1 s(0.02%)p99.99(53.70%)d99.99(46.28%) 0.000629102 - 1.263598290 Hartree
64 RY(3)C1 s(24.52%)p3.02(74.09%)d0.06(1.39%) 0.000253915 - 0.718607025 Hartree
65 RY(4)C1 s(15.11%)p2.18(32.94%)d3.44(51.95%) 0.000022278 - 1.812206548 Hartree
66 RY(5)C1 s(41.89%)p0.40(16.92%)d0.98(41.19%) 0.000016335 - 2.292836798 Hartree
67 RY(6)C1 s(67.66%)p0.21(13.97%)d0.27(18.37%) 0.000009950 - 2.098892224 Hartree
68 RY(7)C1 s(5.58%)p1.01(5.64%)d15.91(88.78%) 0.000004886 - 1.937072796 Hartree
69 RY(8)C1 s(24.09%)p0.07(1.63%)d3.08(74.29%) 0.000003487 - 2.494422821 Hartree
70 RY(9)C1 s(12.56%)p0.46(5.78%)d6.50(81.66%) 0.000004319 - 1.924775362 Hartree
71 RY(10)C1 s(8.56%)p0.08(0.65%)d10.60(90.79%) 0.000000481 - 2.135687208 Hartree
72 RY(1)C2 s(2.67%)p33.97(90.84%)d2.43(6.49%) 0.004474331 - 1.283308010 Hartree
73 RY(2)C2 s(0.33%)p99.99(95.88%)d11.41(3.79%) 0.003300942 - 0.962668210 Hartree
74 RY(3)C2 s(0.21%)p99.99(84.94%)d71.80(14.85%) 0.001637321 - 0.848186851 Hartree
75 RY(4)C2 s(0.01%)p89.95(1.06%)d99.99(98.92%) 0.000531537 - 1.900740064 Hartree
76 RY(5)C2 s(12.97%)p0.32(4.19%)d6.39(82.85%) 0.000267278 - 2.189442005 Hartree
77 RY(6)C2 s(71.18%)p0.01(0.49%)d0.40(28.33%) 0.000198189 - 1.460953360 Hartree
78 RY(7)C2 s(0.06%)p99.99(13.76%)d99.99(86.19%) 0.000123562 - 1.713386014 Hartree
79 RY(8)C2 s(87.28%)p0.02(1.70%)d0.13(11.02%) 0.000076805 - 3.809755852 Hartree
80 RY(9)C2 s(17.97%)p0.27(4.81%)d4.30(77.22%) 0.000010741 - 2.320624362 Hartree
81 RY(10)C2 s(7.38%)p0.33(2.45%)d12.22(90.18%) 0.000002283 - 2.366941247 Hartree
82 RY(1)C3 s(0.05%)p99.99(93.51%)d99.99(6.44%) 0.004577554 - 1.213837041 Hartree
83 RY(2)C3 s(0.27%)p99.99(96.75%)d11.12(2.99%) 0.002051254 - 0.760789857 Hartree
84 RY(3)C3 s(0.02%)p98.37(1.60%)d99.99(98.39%) 0.000583865 - 1.898739421 Hartree
85 RY(4)C3 s(0.26%)p99.99(88.77%)d42.32(10.97%) 0.000366040 - 0.706270201 Hartree
86 RY(5)C3 s(87.09%)p0.01(1.30%)d0.13(11.61%) 0.000184719 - 1.144793581 Hartree
87 RY(6)C3 s(15.58%)p0.12(1.93%)d5.30(82.49%) 0.000072176 - 2.264178476 Hartree
88 RY(7)C3 s(93.87%)p0.00(0.42%)d0.06(5.71%) 0.000026376 - 4.030707475 Hartree
89 RY(8)C3 s(1.26%)p5.04(6.38%)d73.05(92.36%) 0.000005659 - 2.200756293 Hartree
90 RY(9)C3 s(0.04%)p99.99(8.89%)d99.99(91.07%) 0.000002689 - 1.718112762 Hartree
91 RY(10)C3 s(1.62%)p0.36(0.59%)d60.38(97.79%) 0.000001075 - 2.267621819 Hartree
92 RY(1)C4 s(0.07%)p99.99(93.93%)d90.71(6.00%) 0.004825665 - 1.207857105 Hartree
93 RY(2)C4 s(0.04%)p99.99(98.95%)d26.93(1.01%) 0.002647041 - 0.693019831 Hartree
94 RY(3)C4 s(0.01%)p1.00(0.71%)d99.99(99.28%) 0.000562412 - 1.916906313 Hartree
95 RY(4)C4 s(0.03%)p99.99(89.83%)d99.99(10.14%) 0.000406613 - 0.692572928 Hartree
96 RY(5)C4 s(99.74%)p0.00(0.13%)d0.00(0.14%) 0.000240109 - 1.079703594 Hartree
97 RY(6)C4 s(0.16%)p6.66(1.05%)d99.99(98.79%) 0.000103678 - 2.333668009 Hartree
98 RY(7)C4 s(92.34%)p0.00(0.25%)d0.08(7.42%) 0.000039115 - 4.026482333 Hartree
99 RY(8)C4 s(0.94%)p3.35(3.15%)d99.99(95.91%) 0.000003053 - 2.111808886 Hartree
100 RY(9)C4 s(0.34%)p27.22(9.20%)d99.99(90.47%) 0.000001485 - 1.712880567 Hartree
101 RY(10)C4 s(6.39%)p0.46(2.96%)d14.18(90.65%) 0.000002003 - 2.373144122 Hartree
102 RY(1)C5 s(0.02%)p99.99(94.90%)d99.99(5.08%) 0.004478302 - 1.198045021 Hartree
103 RY(2)C5 s(0.03%)p99.99(98.26%)d52.46(1.70%) 0.002596051 - 0.744008614 Hartree
104 RY(3)C5 s(0.00%)p1.00(55.31%)d0.81(44.69%) 0.000813081 - 1.175132873 Hartree
105 RY(4)C5 s(0.00%)p1.00(38.79%)d1.58(61.21%) 0.000495327 - 1.387940483 Hartree
106 RY(5)C5 s(88.08%)p0.00(0.24%)d0.13(11.67%) 0.000217363 - 1.219483603 Hartree
107 RY(6)C5 s(9.69%)p0.16(1.56%)d9.16(88.76%) 0.000080087 - 2.215732284 Hartree
108 RY(7)C5 s(85.22%)p0.01(0.90%)d0.16(13.88%) 0.000034200 - 3.801973630 Hartree
109 RY(8)C5 s(15.07%)p0.28(4.21%)d5.36(80.72%) 0.000023346 - 2.516299110 Hartree
110 RY(9)C5 s(0.00%)p1.00(5.95%)d15.81(94.05%) 0.000005906 - 1.726595323 Hartree
111 RY(10)C5 s(1.95%)p0.01(0.02%)d50.32(98.04%) 0.000002936 - 2.288912850 Hartree
112 RY(1)C6 s(0.45%)p99.99(94.30%)d11.79(5.26%) 0.005307024 - 1.188966948 Hartree
113 RY(2)C6 s(4.06%)p23.04(93.49%)d0.61(2.45%) 0.004329249 - 1.204180377 Hartree
114 RY(3)C6 s(90.47%)p0.03(2.54%)d0.08(6.99%) 0.000895713 - 1.167517887 Hartree
115 RY(4)C6 s(0.11%)p99.99(41.60%)d99.99(58.29%) 0.000795821 - 1.390368283 Hartree
116 RY(5)C6 s(0.00%)p1.00(56.47%)d0.77(43.53%) 0.000651047 - 1.210736724 Hartree
117 RY(6)C6 s(2.76%)p0.45(1.24%)d34.79(96.00%) 0.000207560 - 2.465800601 Hartree
118 RY(7)C6 s(0.00%)p1.00(1.89%)d52.03(98.11%) 0.000174975 - 1.837820027 Hartree
119 RY(8)C6 s(85.32%)p0.02(1.32%)d0.16(13.36%) 0.000076420 - 3.878318366 Hartree
120 RY(9)C6 s(13.83%)p0.52(7.17%)d5.71(79.00%) 0.000032451 - 2.424136014 Hartree
121 RY(10)C6 s(3.07%)p0.03(0.08%)d31.53(96.85%) 0.000002785 - 2.293884481 Hartree
122 RY(1)C7 s(0.45%)p99.99(95.85%)d8.27(3.70%) 0.005162207 - 1.161018703 Hartree
123 RY(2)C7 s(0.00%)p1.00(96.45%)d0.04(3.55%) 0.002902505 - 0.847759128 Hartree
124 RY(3)C7 s(0.00%)p1.00(50.80%)d0.97(49.19%) 0.000721095 - 1.244485374 Hartree
125 RY(4)C7 s(0.26%)p99.99(43.72%)d99.99(56.02%) 0.000424654 - 1.320236454 Hartree
126 RY(5)C7 s(96.28%)p0.01(0.70%)d0.03(3.02%) 0.000242491 - 1.116638639 Hartree
127 RY(6)C7 s(2.66%)p0.55(1.46%)d36.10(95.88%) 0.000079069 - 2.327820051 Hartree
128 RY(7)C7 s(75.70%)p0.02(1.67%)d0.30(22.62%) 0.000033368 - 3.648639217 Hartree
129 RY(8)C7 s(18.38%)p0.22(4.00%)d4.22(77.62%) 0.000017206 - 2.678733915 Hartree
130 RY(9)C7 s(0.06%)p96.73(5.41%)d99.99(94.53%) 0.000012003 - 1.739731297 Hartree
131 RY(10)C7 s(6.26%)p0.01(0.09%)d14.96(93.65%) 0.000004084 - 2.336193877 Hartree
132 RY(1)H8 s(100.00%) 0.001480152 - 0.587249316 Hartree
133 RY(1)C9 s(9.07%)p9.90(89.77%)d0.13(1.15%) 0.022258093 - 0.755328803 Hartree
134 RY(2)C9 s(12.40%)p1.28(15.90%)d5.78(71.70%) 0.006114900 - 1.929464153 Hartree
135 RY(3)C9 s(7.33%)p10.54(77.26%)d2.10(15.41%) 0.004867296 - 1.078201777 Hartree
136 RY(4)C9 s(0.00%)p1.00(40.50%)d1.47(59.50%) 0.003355068 - 1.407885049 Hartree
137 RY(5)C9 s(0.00%)p1.00(18.40%)d4.44(81.60%) 0.001292576 - 1.699103421 Hartree
138 RY(6)C9 s(34.06%)p0.13(4.27%)d1.81(61.67%) 0.000879055 - 1.936436417 Hartree
139 RY(7)C9 s(42.71%)p0.26(11.20%)d1.08(46.09%) 0.000261804 - 1.606252548 Hartree
140 RY(8)C9 s(87.09%)p0.02(1.90%)d0.13(11.01%) 0.000114270 - 3.643287786 Hartree
141 RY(9)C9 s(0.00%)p1.00(41.40%)d1.42(58.60%) 0.000022829 - 1.281216082 Hartree
142 RY(10)C9 s(7.39%)p0.01(0.05%)d12.53(92.56%) 0.000002980 - 2.217380473 Hartree
143 RY(1)O10 s(0.28%)p99.99(99.52%)d0.72(0.20%) 0.002779773 - 1.169613930 Hartree
144 RY(2)O10 s(0.00%)p1.00(99.56%)d0.00(0.44%) 0.000960635 - 0.991544699 Hartree
145 RY(3)O10 s(92.06%)p0.05(4.60%)d0.04(3.33%) 0.000536757 - 1.866184163 Hartree
146 RY(4)O10 s(7.09%)p6.72(47.69%)d6.37(45.22%) 0.000095496 - 1.714170365 Hartree
147 RY(5)O10 s(57.09%)p0.04(2.28%)d0.71(40.63%) 0.000044426 - 2.776358552 Hartree
148 RY(6)O10 s(0.00%)p1.00(0.10%)d99.99(99.90%) 0.000028884 - 1.848365555 Hartree
149 RY(7)O10 s(20.44%)p0.78(15.89%)d3.12(63.67%) 0.000018448 - 2.004309386 Hartree
150 RY(8)O10 s(9.44%)p3.11(29.35%)d6.49(61.21%) 0.000001852 - 2.471912802 Hartree
151 RY(9)O10 s(13.61%)p0.10(1.32%)d6.25(85.07%) 0.000001445 - 2.497245622 Hartree
152 RY(10)O10 s(0.00%)p1.00(0.71%)d99.99(99.29%) 0.000000032 - 1.957211281 Hartree
153 RY(1)Cl11 s(17.40%)p2.93(50.92%)d1.82(31.68%) 0.002343929 - 0.562959576 Hartree
154 RY(2)Cl11 s(0.05%)p99.99(51.96%)d99.99(47.99%) 0.000966383 - 0.718424911 Hartree
155 RY(3)Cl11 s(0.00%)p1.00(36.91%)d1.71(63.09%) 0.000878731 - 0.708424015 Hartree
156 RY(4)Cl11 s(5.83%)p3.71(21.64%)d12.44(72.53%) 0.000107045 - 0.975825817 Hartree
157 RY(5)Cl11 s(0.02%)p99.99(17.69%)d99.99(82.29%) 0.000042339 - 0.844255595 Hartree
158 RY(6)Cl11 s(57.34%)p0.01(0.68%)d0.73(41.98%) 0.000036125 - 1.017793716 Hartree
159 RY(7)Cl11 s(4.77%)p7.81(37.23%)d12.17(58.00%) 0.000015188 - 0.927108735 Hartree
160 RY(8)Cl11 s(0.00%)p1.00(45.44%)d1.20(54.56%) 0.000006016 - 0.764361062 Hartree
161 RY(9)Cl11 s(90.79%)p0.06(5.01%)d0.05(4.19%) 0.000000322 - 3.923568117 Hartree
162 RY(10)Cl11 s(23.73%)p1.39(33.03%)d1.82(43.24%) 0.000001207 - 0.993832901 Hartree
163 RY(1)H12 s(100.00%) 0.001027908 - 0.581277230 Hartree
164 RY(1)H13 s(100.00%) 0.000745447 - 0.540934078 Hartree
165 RY(1)H14 s(100.00%) 0.000917332 - 0.548140129 Hartree
166 RY(1)H15 s(100.00%) 0.000633390 - 0.638275729 Hartree
167 RY(1)H16 s(100.00%) 0.000744975 - 0.629608298 Hartree
168 RY(1)H17 s(100.00%) 0.000768625 - 0.627879445 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999995603 - -10.268114811 Hartree
2 CR(1)C2 2 1.999997432 - -10.289510389 Hartree
3 CR(1)C3 3 1.999997170 - -10.284430083 Hartree
4 CR(1)C4 4 1.999997095 - -10.281407022 Hartree
5 CR(1)C5 5 1.999997090 - -10.285140747 Hartree
6 CR(1)C6 6 1.999997406 - -10.295632145 Hartree
7 CR(1)C7 7 1.999997127 - -10.282590181 Hartree
8 CR(1)C9 8 1.999996151 - -10.410587660 Hartree
9 CR(1)O10 9 1.999997062 - -19.263643401 Hartree
10 CR(1)Cl11 10 1.999999992 - -101.650208495 Hartree
11 CR(2)Cl11 11 1.999995222 - -9.649788148 Hartree
12 CR(3)Cl11 12 1.999988784 - -7.290734925 Hartree
13 CR(4)Cl11 13 1.999990280 - -7.287435610 Hartree
14 CR(5)Cl11 14 1.999998005 - -7.285586294 Hartree
15 LP(1)O10 15 1.976549096 - -0.587569070 Hartree
16 LP(2)O10 16 1.780023448 - -0.302939470 Hartree
17 LP(1)Cl11 17 1.994552944 - -0.714942932 Hartree
18 LP(2)Cl11 18 1.967597065 - -0.320619160 Hartree
19 LP(3)Cl11 19 1.902967044 - -0.321514330 Hartree
20 BD(1)C1-C2 20, 21 1.983188673 - -0.565904143 Hartree
21 BD(1)C1-H15 22, 23 1.990613782 - -0.488660737 Hartree
22 BD(1)C1-H16 24, 25 1.982297717 - -0.488037899 Hartree
23 BD(1)C1-H17 26, 27 1.978918580 - -0.487215334 Hartree
24 BD(1)C2-C3 28, 29 1.976106784 - -0.612118733 Hartree
25 BD(1)C2-C7 30, 31 1.974848192 - -0.615091340 Hartree
26 BD(2)C2-C7 32, 33 1.638096011 - -0.267243429 Hartree
27 BD(1)C3-C4 34, 35 1.980407683 - -0.616630955 Hartree
28 BD(2)C3-C4 36, 37 1.650118537 - -0.270722330 Hartree
29 BD(1)C3-H14 38, 39 1.982345361 - -0.506522497 Hartree
30 BD(1)C4-C5 40, 41 1.979057152 - -0.616150456 Hartree
31 BD(1)C4-H13 42, 43 1.982303176 - -0.505752454 Hartree
32 BD(1)C5-C6 44, 45 1.975812979 - -0.620737881 Hartree
33 BD(2)C5-C6 46, 47 1.645364060 - -0.274289730 Hartree
34 BD(1)C5-H12 48, 49 1.980213691 - -0.506666138 Hartree
35 BD(1)C6-C7 50, 51 1.967138266 - -0.612011752 Hartree
36 BD(1)C6-C9 52, 53 1.982294997 - -0.639919777 Hartree
37 BD(1)C7-H8 54, 55 1.980721823 - -0.500882465 Hartree
38 BD(1)C9-O10 56, 57 1.996824929 - -0.984349549 Hartree
39 BD(2)C9-O10 58, 59 1.985653086 - -0.431869424 Hartree
40 BD(1)C9-Cl11 60, 61 1.988392144 - -0.603411308 Hartree
41 BD*(1)C1-C2 0.015112115 - 0.432589672 Hartree
42 BD*(1)C1-H15 0.004064233 - 0.415753795 Hartree
43 BD*(1)C1-H16 0.007157093 - 0.412286735 Hartree
44 BD*(1)C1-H17 0.008414146 - 0.412417876 Hartree
45 BD*(1)C2-C3 0.023552912 - 0.571669454 Hartree
46 BD*(1)C2-C7 0.021153439 - 0.592311162 Hartree
47 BD*(2)C2-C7 0.293291386 β 0.034122907 Hartree
48 BD*(1)C3-C4 0.014277448 β 0.582578303 Hartree
49 BD*(2)C3-C4 0.307046095 β 0.026003083 Hartree
50 BD*(1)C3-H14 0.013168664 β 0.420837696 Hartree
51 BD*(1)C4-C5 0.014897903 β 0.582068976 Hartree
52 BD*(1)C4-H13 0.012643804 β 0.430414809 Hartree
53 BD*(1)C5-C6 0.022549349 β 0.574407996 Hartree
54 BD*(2)C5-C6 0.379957276 β 0.021076743 Hartree
55 BD*(1)C5-H12 0.015813868 β 0.428421081 Hartree
56 BD*(1)C6-C7 0.022178681 β 0.564015818 Hartree
57 BD*(1)C6-C9 0.063629592 β 0.444025164 Hartree
58 BD*(1)C7-H8 0.014902219 β 0.427239529 Hartree
59 BD*(1)C9-O10 0.017323250 β 0.598835653 Hartree
60 BD*(2)C9-O10 0.200671469 β -0.000044818 Hartree
61 BD*(1)C9-Cl11 0.189687142 β 0.082012678 Hartree
62 RY(1)C1 62 0.002715899 β 0.737763489 Hartree
63 RY(2)C1 63 0.000629102 β 1.263598290 Hartree
64 RY(3)C1 64 0.000253915 β 0.718607025 Hartree
65 RY(4)C1 65 0.000022278 β 1.812206548 Hartree
66 RY(5)C1 66 0.000016335 β 2.292836798 Hartree
67 RY(6)C1 67 0.000009950 β 2.098892224 Hartree
68 RY(7)C1 68 0.000004886 β 1.937072796 Hartree
69 RY(8)C1 69 0.000003487 β 2.494422821 Hartree
70 RY(9)C1 70 0.000004319 β 1.924775362 Hartree
71 RY(10)C1 71 0.000000481 β 2.135687208 Hartree
72 RY(1)C2 72 0.004474331 β 1.283308010 Hartree
73 RY(2)C2 73 0.003300942 β 0.962668210 Hartree
74 RY(3)C2 74 0.001637321 β 0.848186851 Hartree
75 RY(4)C2 75 0.000531537 β 1.900740064 Hartree
76 RY(5)C2 76 0.000267278 β 2.189442005 Hartree
77 RY(6)C2 77 0.000198189 β 1.460953360 Hartree
78 RY(7)C2 78 0.000123562 β 1.713386014 Hartree
79 RY(8)C2 79 0.000076805 β 3.809755852 Hartree
80 RY(9)C2 80 0.000010741 β 2.320624362 Hartree
81 RY(10)C2 81 0.000002283 β 2.366941247 Hartree
82 RY(1)C3 82 0.004577554 β 1.213837041 Hartree
83 RY(2)C3 83 0.002051254 β 0.760789857 Hartree
84 RY(3)C3 84 0.000583865 β 1.898739421 Hartree
85 RY(4)C3 85 0.000366040 β 0.706270201 Hartree
86 RY(5)C3 86 0.000184719 β 1.144793581 Hartree
87 RY(6)C3 87 0.000072176 β 2.264178476 Hartree
88 RY(7)C3 88 0.000026376 β 4.030707475 Hartree
89 RY(8)C3 89 0.000005659 β 2.200756293 Hartree
90 RY(9)C3 90 0.000002689 β 1.718112762 Hartree
91 RY(10)C3 91 0.000001075 β 2.267621819 Hartree
92 RY(1)C4 92 0.004825665 β 1.207857105 Hartree
93 RY(2)C4 93 0.002647041 β 0.693019831 Hartree
94 RY(3)C4 94 0.000562412 β 1.916906313 Hartree
95 RY(4)C4 95 0.000406613 β 0.692572928 Hartree
96 RY(5)C4 96 0.000240109 β 1.079703594 Hartree
97 RY(6)C4 97 0.000103678 β 2.333668009 Hartree
98 RY(7)C4 98 0.000039115 β 4.026482333 Hartree
99 RY(8)C4 99 0.000003053 β 2.111808886 Hartree
100 RY(9)C4 100 0.000001485 β 1.712880567 Hartree
101 RY(10)C4 101 0.000002003 β 2.373144122 Hartree
102 RY(1)C5 102 0.004478302 β 1.198045021 Hartree
103 RY(2)C5 103 0.002596051 β 0.744008614 Hartree
104 RY(3)C5 104 0.000813081 β 1.175132873 Hartree
105 RY(4)C5 105 0.000495327 β 1.387940483 Hartree
106 RY(5)C5 106 0.000217363 β 1.219483603 Hartree
107 RY(6)C5 107 0.000080087 β 2.215732284 Hartree
108 RY(7)C5 108 0.000034200 β 3.801973630 Hartree
109 RY(8)C5 109 0.000023346 β 2.516299110 Hartree
110 RY(9)C5 110 0.000005906 β 1.726595323 Hartree
111 RY(10)C5 111 0.000002936 β 2.288912850 Hartree
112 RY(1)C6 112 0.005307024 β 1.188966948 Hartree
113 RY(2)C6 113 0.004329249 β 1.204180377 Hartree
114 RY(3)C6 114 0.000895713 β 1.167517887 Hartree
115 RY(4)C6 115 0.000795821 β 1.390368283 Hartree
116 RY(5)C6 116 0.000651047 β 1.210736724 Hartree
117 RY(6)C6 117 0.000207560 β 2.465800601 Hartree
118 RY(7)C6 118 0.000174975 β 1.837820027 Hartree
119 RY(8)C6 119 0.000076420 β 3.878318366 Hartree
120 RY(9)C6 120 0.000032451 β 2.424136014 Hartree
121 RY(10)C6 121 0.000002785 β 2.293884481 Hartree
122 RY(1)C7 122 0.005162207 β 1.161018703 Hartree
123 RY(2)C7 123 0.002902505 β 0.847759128 Hartree
124 RY(3)C7 124 0.000721095 β 1.244485374 Hartree
125 RY(4)C7 125 0.000424654 β 1.320236454 Hartree
126 RY(5)C7 126 0.000242491 β 1.116638639 Hartree
127 RY(6)C7 127 0.000079069 β 2.327820051 Hartree
128 RY(7)C7 128 0.000033368 β 3.648639217 Hartree
129 RY(8)C7 129 0.000017206 β 2.678733915 Hartree
130 RY(9)C7 130 0.000012003 β 1.739731297 Hartree
131 RY(10)C7 131 0.000004084 β 2.336193877 Hartree
132 RY(1)H8 132 0.001480152 β 0.587249316 Hartree
133 RY(1)C9 133 0.022258093 β 0.755328803 Hartree
134 RY(2)C9 134 0.006114900 β 1.929464153 Hartree
135 RY(3)C9 135 0.004867296 β 1.078201777 Hartree
136 RY(4)C9 136 0.003355068 β 1.407885049 Hartree
137 RY(5)C9 137 0.001292576 β 1.699103421 Hartree
138 RY(6)C9 138 0.000879055 β 1.936436417 Hartree
139 RY(7)C9 139 0.000261804 β 1.606252548 Hartree
140 RY(8)C9 140 0.000114270 β 3.643287786 Hartree
141 RY(9)C9 141 0.000022829 β 1.281216082 Hartree
142 RY(10)C9 142 0.000002980 β 2.217380473 Hartree
143 RY(1)O10 143 0.002779773 β 1.169613930 Hartree
144 RY(2)O10 144 0.000960635 β 0.991544699 Hartree
145 RY(3)O10 145 0.000536757 β 1.866184163 Hartree
146 RY(4)O10 146 0.000095496 β 1.714170365 Hartree
147 RY(5)O10 147 0.000044426 β 2.776358552 Hartree
148 RY(6)O10 148 0.000028884 β 1.848365555 Hartree
149 RY(7)O10 149 0.000018448 β 2.004309386 Hartree
150 RY(8)O10 150 0.000001852 β 2.471912802 Hartree
151 RY(9)O10 151 0.000001445 β 2.497245622 Hartree
152 RY(10)O10 152 0.000000032 β 1.957211281 Hartree
153 RY(1)Cl11 153 0.002343929 β 0.562959576 Hartree
154 RY(2)Cl11 154 0.000966383 β 0.718424911 Hartree
155 RY(3)Cl11 155 0.000878731 β 0.708424015 Hartree
156 RY(4)Cl11 156 0.000107045 β 0.975825817 Hartree
157 RY(5)Cl11 157 0.000042339 β 0.844255595 Hartree
158 RY(6)Cl11 158 0.000036125 β 1.017793716 Hartree
159 RY(7)Cl11 159 0.000015188 β 0.927108735 Hartree
160 RY(8)Cl11 160 0.000006016 β 0.764361062 Hartree
161 RY(9)Cl11 161 0.000000322 β 3.923568117 Hartree
162 RY(10)Cl11 162 0.000001207 β 0.993832901 Hartree
163 RY(1)H12 163 0.001027908 β 0.581277230 Hartree
164 RY(1)H13 164 0.000745447 β 0.540934078 Hartree
165 RY(1)H14 165 0.000917332 β 0.548140129 Hartree
166 RY(1)H15 166 0.000633390 β 0.638275729 Hartree
167 RY(1)H16 167 0.000744975 β 0.629608298 Hartree
168 RY(1)H17 168 0.000768625 β 0.627879445 Hartree

Quote

DESK: A WASTEBASKET WITH DRAWERS.