WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CCl₄
Symmetry	TD
Basis	6-31G(d)
RB3LYP Energy	-1878.85416675 Hartree
Dipole Moment	0.0000 Debye
Server	batch (294259)
CPU time	2.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.6865186	0.05625620508
b	1.6865186	0.05625620508
c	1.6865186	0.05625620508

Partial Charges

Atom	Symbol	Charge
1	C	-0.357751
2	Cl	0.089438
3	Cl	0.089438
4	Cl	0.089438
5	Cl	0.089438

Molecular Orbitals

Display Range		- / 91
Orbital	Symmetry	Occupancy	Energy	Actions
1	T2	2	-101.58640 Hartree
2	T2	2	-101.58640 Hartree
3	T2	2	-101.58640 Hartree
4	A1	2	-101.58639 Hartree
5	A1	2	-10.43553 Hartree
6	T2	2	-9.50335 Hartree
7	T2	2	-9.50335 Hartree
8	T2	2	-9.50335 Hartree
9	A1	2	-9.50333 Hartree
10	A1	2	-7.26844 Hartree
11	T2	2	-7.26841 Hartree
12	T2	2	-7.26841 Hartree
13	T2	2	-7.26841 Hartree
14	T1	2	-7.25672 Hartree
15	T1	2	-7.25672 Hartree
16	T1	2	-7.25672 Hartree
17	E	2	-7.25672 Hartree
18	E	2	-7.25672 Hartree
19	T2	2	-7.25671 Hartree
20	T2	2	-7.25671 Hartree
21	T2	2	-7.25671 Hartree
22	A1	2	-0.98333 Hartree
23	T2	2	-0.86034 Hartree
24	T2	2	-0.86034 Hartree
25	T2	2	-0.86034 Hartree
26	A1	2	-0.63795 Hartree
27	T2	2	-0.50653 Hartree
28	T2	2	-0.50653 Hartree
29	T2	2	-0.50653 Hartree
30	E	2	-0.37958 Hartree
31	E	2	-0.37958 Hartree
32	T2	2	-0.35711 Hartree
33	T2	2	-0.35711 Hartree
34	T2	2	-0.35711 Hartree
35	T1	2	-0.32461 Hartree
36	T1	2	-0.32461 Hartree
37	T1	2	-0.32461 Hartree
38	A1	0	-0.07790 Hartree
39	T2	0	-0.02002 Hartree
40	T2	0	-0.02002 Hartree
41	T2	0	-0.02002 Hartree
42	A1	0	0.24540 Hartree
43	T2	0	0.33357 Hartree
44	T2	0	0.33357 Hartree
45	T2	0	0.33357 Hartree
46	T2	0	0.38550 Hartree
47	T2	0	0.38550 Hartree
48	T2	0	0.38550 Hartree
49	A1	0	0.41463 Hartree
50	E	0	0.43102 Hartree
51	E	0	0.43102 Hartree
52	T2	0	0.46694 Hartree
53	T2	0	0.46694 Hartree
54	T2	0	0.46694 Hartree
55	T1	0	0.49448 Hartree
56	T1	0	0.49448 Hartree
57	T1	0	0.49448 Hartree
58	T2	0	0.56964 Hartree
59	T2	0	0.56964 Hartree
60	T2	0	0.56964 Hartree
61	E	0	0.72084 Hartree
62	E	0	0.72084 Hartree
63	T1	0	0.82959 Hartree
64	T1	0	0.82959 Hartree
65	T1	0	0.82959 Hartree
66	T2	0	0.83992 Hartree
67	T2	0	0.83992 Hartree
68	T2	0	0.83992 Hartree
69	E	0	0.84471 Hartree
70	E	0	0.84471 Hartree
71	T1	0	0.87215 Hartree
72	T1	0	0.87215 Hartree
73	T1	0	0.87215 Hartree
74	A1	0	0.97205 Hartree
75	T2	0	1.03278 Hartree
76	T2	0	1.03278 Hartree
77	T2	0	1.03278 Hartree
78	T2	0	1.19138 Hartree
79	T2	0	1.19138 Hartree
80	T2	0	1.19138 Hartree
81	A1	0	1.36968 Hartree
82	E	0	1.70799 Hartree
83	E	0	1.70799 Hartree
84	T2	0	2.05408 Hartree
85	T2	0	2.05408 Hartree
86	T2	0	2.05408 Hartree
87	A1	0	3.89481 Hartree
88	T2	0	4.24293 Hartree
89	T2	0	4.24293 Hartree
90	T2	0	4.24293 Hartree
91	A1	0	4.28113 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.25605
2	Cl	0.06401
3	Cl	0.06401
4	Cl	0.06401
5	Cl	0.06401

Natural Atomic Orbitals

Display Range		- / 91
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994895	-10.435486134 Hartree
2	C1 Val(2s)	1.196933332	-0.510687932 Hartree
3	C1 Ryd(3s)	0.002145570	1.080511990 Hartree
4	C1 Ryd(4s)	0.000001843	3.838739294 Hartree
5	C1 Val(2p)	1.001534379	-0.287002513 Hartree
6	C1 Ryd(3p)	0.011664618	0.637756809 Hartree
7	C1 Val(2p)	1.001534379	-0.287002513 Hartree
8	C1 Ryd(3p)	0.011664618	0.637756809 Hartree
9	C1 Val(2p)	1.001534379	-0.287002513 Hartree
10	C1 Ryd(3p)	0.011664618	0.637756809 Hartree
11	C1 Ryd(3d)	0.004194664	1.805777847 Hartree
12	C1 Ryd(3d)	0.004194664	1.805777847 Hartree
13	C1 Ryd(3d)	0.004194664	1.805777847 Hartree
14	C1 Ryd(3d)	0.002395129	1.568185562 Hartree
15	C1 Ryd(3d)	0.002395129	1.568185562 Hartree
16	Cl2 Cor(1s)	1.999999991	-101.487606885 Hartree
17	Cl2 Cor(2s)	1.999995209	-9.601826319 Hartree
18	Cl2 Val(3s)	1.860289664	-0.756971667 Hartree
19	Cl2 Ryd(4s)	0.004312613	0.509111522 Hartree
20	Cl2 Ryd(5s)	0.000009718	4.207181559 Hartree
21	Cl2 Cor(2p)	1.999994635	-7.260578659 Hartree
22	Cl2 Val(3p)	1.684435818	-0.331703787 Hartree
23	Cl2 Ryd(4p)	0.002864270	0.461288726 Hartree
24	Cl2 Cor(2p)	1.999994635	-7.260578659 Hartree
25	Cl2 Val(3p)	1.684435818	-0.331703787 Hartree
26	Cl2 Ryd(4p)	0.002864270	0.461288726 Hartree
27	Cl2 Cor(2p)	1.999994635	-7.260578659 Hartree
28	Cl2 Val(3p)	1.684435818	-0.331703787 Hartree
29	Cl2 Ryd(4p)	0.002864270	0.461288726 Hartree
30	Cl2 Ryd(3d)	0.002572969	0.941290345 Hartree
31	Cl2 Ryd(3d)	0.002572969	0.941290345 Hartree
32	Cl2 Ryd(3d)	0.002572969	0.941290345 Hartree
33	Cl2 Ryd(3d)	0.000889006	0.894685644 Hartree
34	Cl2 Ryd(3d)	0.000889006	0.894685644 Hartree
35	Cl3 Cor(1s)	1.999999991	-101.487606885 Hartree
36	Cl3 Cor(2s)	1.999995209	-9.601826318 Hartree
37	Cl3 Val(3s)	1.860289664	-0.756971667 Hartree
38	Cl3 Ryd(4s)	0.004312613	0.509111522 Hartree
39	Cl3 Ryd(5s)	0.000009718	4.207181559 Hartree
40	Cl3 Cor(2p)	1.999994635	-7.260578659 Hartree
41	Cl3 Val(3p)	1.684435818	-0.331703787 Hartree
42	Cl3 Ryd(4p)	0.002864270	0.461288726 Hartree
43	Cl3 Cor(2p)	1.999994635	-7.260578659 Hartree
44	Cl3 Val(3p)	1.684435818	-0.331703787 Hartree
45	Cl3 Ryd(4p)	0.002864270	0.461288726 Hartree
46	Cl3 Cor(2p)	1.999994635	-7.260578659 Hartree
47	Cl3 Val(3p)	1.684435818	-0.331703787 Hartree
48	Cl3 Ryd(4p)	0.002864270	0.461288726 Hartree
49	Cl3 Ryd(3d)	0.002572969	0.941290345 Hartree
50	Cl3 Ryd(3d)	0.002572969	0.941290345 Hartree
51	Cl3 Ryd(3d)	0.002572969	0.941290345 Hartree
52	Cl3 Ryd(3d)	0.000889006	0.894685644 Hartree
53	Cl3 Ryd(3d)	0.000889006	0.894685644 Hartree
54	Cl4 Cor(1s)	1.999999991	-101.487606884 Hartree
55	Cl4 Cor(2s)	1.999995209	-9.601826319 Hartree
56	Cl4 Val(3s)	1.860289664	-0.756971667 Hartree
57	Cl4 Ryd(4s)	0.004312613	0.509111522 Hartree
58	Cl4 Ryd(5s)	0.000009718	4.207181559 Hartree
59	Cl4 Cor(2p)	1.999994635	-7.260578659 Hartree
60	Cl4 Val(3p)	1.684435818	-0.331703787 Hartree
61	Cl4 Ryd(4p)	0.002864270	0.461288726 Hartree
62	Cl4 Cor(2p)	1.999994635	-7.260578659 Hartree
63	Cl4 Val(3p)	1.684435818	-0.331703787 Hartree
64	Cl4 Ryd(4p)	0.002864270	0.461288726 Hartree
65	Cl4 Cor(2p)	1.999994635	-7.260578659 Hartree
66	Cl4 Val(3p)	1.684435818	-0.331703787 Hartree
67	Cl4 Ryd(4p)	0.002864270	0.461288726 Hartree
68	Cl4 Ryd(3d)	0.002572969	0.941290345 Hartree
69	Cl4 Ryd(3d)	0.002572969	0.941290345 Hartree
70	Cl4 Ryd(3d)	0.002572969	0.941290345 Hartree
71	Cl4 Ryd(3d)	0.000889006	0.894685644 Hartree
72	Cl4 Ryd(3d)	0.000889006	0.894685644 Hartree
73	Cl5 Cor(1s)	1.999999991	-101.487606886 Hartree
74	Cl5 Cor(2s)	1.999995209	-9.601826317 Hartree
75	Cl5 Val(3s)	1.860289664	-0.756971667 Hartree
76	Cl5 Ryd(4s)	0.004312613	0.509111522 Hartree
77	Cl5 Ryd(5s)	0.000009718	4.207181559 Hartree
78	Cl5 Cor(2p)	1.999994635	-7.260578659 Hartree
79	Cl5 Val(3p)	1.684435818	-0.331703787 Hartree
80	Cl5 Ryd(4p)	0.002864270	0.461288726 Hartree
81	Cl5 Cor(2p)	1.999994635	-7.260578659 Hartree
82	Cl5 Val(3p)	1.684435818	-0.331703787 Hartree
83	Cl5 Ryd(4p)	0.002864270	0.461288726 Hartree
84	Cl5 Cor(2p)	1.999994635	-7.260578659 Hartree
85	Cl5 Val(3p)	1.684435818	-0.331703787 Hartree
86	Cl5 Ryd(4p)	0.002864270	0.461288726 Hartree
87	Cl5 Ryd(3d)	0.002572969	0.941290345 Hartree
88	Cl5 Ryd(3d)	0.002572969	0.941290345 Hartree
89	Cl5 Ryd(3d)	0.002572969	0.941290345 Hartree
90	Cl5 Ryd(3d)	0.000889006	0.894685644 Hartree
91	Cl5 Ryd(3d)	0.000889006	0.894685644 Hartree

Natural Hybrid Orbitals

Display Range		- / 91
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994895	-10.435486134 Hartree
2	CR(1)Cl2 s(100.00%)	1.999999991	-101.487606885 Hartree
3	CR(2)Cl2 s(100.00%)	1.999995209	-9.601826319 Hartree
4	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999994635	-7.260578659 Hartree
5	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999994635	-7.260578659 Hartree
6	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999994635	-7.260578659 Hartree
7	CR(1)Cl3 s(100.00%)	1.999999991	-101.487606885 Hartree
8	CR(2)Cl3 s(100.00%)	1.999995209	-9.601826318 Hartree
9	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999994635	-7.260578659 Hartree
10	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999994635	-7.260578659 Hartree
11	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999994635	-7.260578659 Hartree
12	CR(1)Cl4 s(100.00%)	1.999999991	-101.487606884 Hartree
13	CR(2)Cl4 s(100.00%)	1.999995209	-9.601826319 Hartree
14	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999994635	-7.260578659 Hartree
15	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999994635	-7.260578659 Hartree
16	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999994635	-7.260578659 Hartree
17	CR(1)Cl5 s(100.00%)	1.999999991	-101.487606886 Hartree
18	CR(2)Cl5 s(100.00%)	1.999995209	-9.601826317 Hartree
19	CR(3)Cl5 s(0.00%)p1.00(100.00%)	1.999994635	-7.260578659 Hartree
20	CR(4)Cl5 s(0.00%)p1.00(100.00%)	1.999994635	-7.260578659 Hartree
21	CR(5)Cl5 s(0.00%)p1.00(100.00%)	1.999994635	-7.260578659 Hartree
22	LP(1)Cl2 s(86.31%)p0.16(13.68%)d0.00(0.01%)	1.990035311	-0.731664834 Hartree
23	LP(2)Cl2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.945616379	-0.346711714 Hartree
24	LP(3)Cl2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.945616379	-0.346711714 Hartree
25	LP(1)Cl3 s(86.31%)p0.16(13.68%)d0.00(0.01%)	1.990035311	-0.731664834 Hartree
26	LP(2)Cl3 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.945616379	-0.346711714 Hartree
27	LP(3)Cl3 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.945616379	-0.346711714 Hartree
28	LP(1)Cl4 s(86.31%)p0.16(13.68%)d0.00(0.01%)	1.990035311	-0.731664834 Hartree
29	LP(2)Cl4 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.945616379	-0.346711714 Hartree
30	LP(3)Cl4 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.945616379	-0.346711714 Hartree
31	LP(1)Cl5 s(86.31%)p0.16(13.68%)d0.00(0.01%)	1.990035311	-0.731664834 Hartree
32	LP(2)Cl5 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.945616379	-0.346711714 Hartree
33	LP(3)Cl5 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.945616379	-0.346711714 Hartree
34	BD(1)C1(Cl2) 1s(25.00%)p2.99(74.79%)d0.01(0.21%)	1.050951933	-0.337664006 Hartree
35	BD(1)Cl2(C1) 2s(13.98%)p6.11(85.40%)d0.04(0.63%)	1.046816549	-0.306827955 Hartree
36	BD(1)C1(Cl3) 1s(25.00%)p2.99(74.79%)d0.01(0.21%)	1.050951933	-0.337664006 Hartree
37	BD(1)Cl3(C1) 3s(13.98%)p6.11(85.40%)d0.04(0.63%)	1.046816549	-0.306827955 Hartree
38	BD(1)C1(Cl4) 1s(25.00%)p2.99(74.79%)d0.01(0.21%)	1.050951933	-0.337664006 Hartree
39	BD(1)Cl4(C1) 4s(13.98%)p6.11(85.40%)d0.04(0.63%)	1.046816549	-0.306827955 Hartree
40	BD(1)C1(Cl5) 1s(25.00%)p2.99(74.79%)d0.01(0.21%)	1.050951933	-0.337664006 Hartree
41	BD(1)Cl5(C1) 5s(13.98%)p6.11(85.40%)d0.04(0.63%)	1.046816549	-0.306827955 Hartree
42	RY(1)C1 s(0.00%)p1.00(87.68%)d0.14(12.32%)	0.013729186	0.685310771 Hartree
43	RY(2)C1 s(0.00%)p1.00(87.68%)d0.14(12.32%)	0.013729186	0.685310771 Hartree
44	RY(3)C1 s(0.00%)p1.00(87.68%)d0.14(12.32%)	0.013729186	0.685310771 Hartree
45	RY(4)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.002395129	1.568185562 Hartree
46	RY(5)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.002395129	1.568185562 Hartree
47	RY(6)C1 s(100.00%)	0.002153291	1.080806135 Hartree
48	RY(7)C1 s(0.00%)p1.00(12.60%)d6.94(87.40%)	0.001370435	1.751112834 Hartree
49	RY(8)C1 s(0.00%)p1.00(12.60%)d6.94(87.40%)	0.001370435	1.751112834 Hartree
50	RY(9)C1 s(0.00%)p1.00(12.60%)d6.94(87.40%)	0.001370435	1.751112834 Hartree
51	RY(10)C1 s(100.00%)	0.000001843	3.838738859 Hartree
52	RY(1)Cl2 s(51.42%)p0.90(46.03%)d0.05(2.54%)	0.002977819	0.502661886 Hartree
53	RY(2)Cl2 s(0.00%)p1.00(70.98%)d0.41(29.02%)	0.002205441	0.529317845 Hartree
54	RY(3)Cl2 s(0.00%)p1.00(70.98%)d0.41(29.02%)	0.002205441	0.529317845 Hartree
55	RY(4)Cl2 s(0.00%)p1.00(21.47%)d3.66(78.53%)	0.000207997	0.844142445 Hartree
56	RY(5)Cl2 s(0.00%)p1.00(21.47%)d3.66(78.53%)	0.000207997	0.844142445 Hartree
57	RY(6)Cl2 s(14.17%)p0.23(3.23%)d5.83(82.60%)	0.000061951	1.078335700 Hartree
58	RY(7)Cl2 s(0.00%)p1.00(7.58%)d12.19(92.42%)	0.000021414	0.850264773 Hartree
59	RY(8)Cl2 s(0.00%)p1.00(7.58%)d12.19(92.42%)	0.000021414	0.850264773 Hartree
60	RY(9)Cl2 s(43.08%)p1.07(46.18%)d0.25(10.75%)	0.000014940	0.832973992 Hartree
61	RY(10)Cl2 s(91.04%)p0.06(5.49%)d0.04(3.47%)	0.000000141	3.831813067 Hartree
62	RY(1)Cl3 s(51.42%)p0.90(46.03%)d0.05(2.54%)	0.002977819	0.502661886 Hartree
63	RY(2)Cl3 s(0.00%)p1.00(70.98%)d0.41(29.02%)	0.002205441	0.529317845 Hartree
64	RY(3)Cl3 s(0.00%)p1.00(70.98%)d0.41(29.02%)	0.002205441	0.529317845 Hartree
65	RY(4)Cl3 s(0.00%)p1.00(21.47%)d3.66(78.53%)	0.000207997	0.844142445 Hartree
66	RY(5)Cl3 s(0.00%)p1.00(21.47%)d3.66(78.53%)	0.000207997	0.844142445 Hartree
67	RY(6)Cl3 s(14.17%)p0.23(3.23%)d5.83(82.60%)	0.000061951	1.078335700 Hartree
68	RY(7)Cl3 s(0.00%)p1.00(7.58%)d12.19(92.42%)	0.000021414	0.850264773 Hartree
69	RY(8)Cl3 s(0.00%)p1.00(7.58%)d12.19(92.42%)	0.000021414	0.850264773 Hartree
70	RY(9)Cl3 s(43.08%)p1.07(46.18%)d0.25(10.75%)	0.000014940	0.832973995 Hartree
71	RY(10)Cl3 s(91.04%)p0.06(5.49%)d0.04(3.47%)	0.000000141	3.831813064 Hartree
72	RY(1)Cl4 s(51.42%)p0.90(46.03%)d0.05(2.54%)	0.002977819	0.502661886 Hartree
73	RY(2)Cl4 s(0.00%)p1.00(70.98%)d0.41(29.02%)	0.002205441	0.529317845 Hartree
74	RY(3)Cl4 s(0.00%)p1.00(70.98%)d0.41(29.02%)	0.002205441	0.529317845 Hartree
75	RY(4)Cl4 s(0.00%)p1.00(21.47%)d3.66(78.53%)	0.000207997	0.844142445 Hartree
76	RY(5)Cl4 s(0.00%)p1.00(21.47%)d3.66(78.53%)	0.000207997	0.844142445 Hartree
77	RY(6)Cl4 s(14.17%)p0.23(3.23%)d5.83(82.60%)	0.000061951	1.078335700 Hartree
78	RY(7)Cl4 s(0.00%)p1.00(7.58%)d12.19(92.42%)	0.000021414	0.850264773 Hartree
79	RY(8)Cl4 s(0.00%)p1.00(7.58%)d12.19(92.42%)	0.000021414	0.850264773 Hartree
80	RY(9)Cl4 s(43.08%)p1.07(46.18%)d0.25(10.75%)	0.000014940	0.832973993 Hartree
81	RY(10)Cl4 s(91.04%)p0.06(5.49%)d0.04(3.47%)	0.000000141	3.831813066 Hartree
82	RY(1)Cl5 s(51.42%)p0.90(46.03%)d0.05(2.54%)	0.002977819	0.502661886 Hartree
83	RY(2)Cl5 s(0.00%)p1.00(70.98%)d0.41(29.02%)	0.002205441	0.529317845 Hartree
84	RY(3)Cl5 s(0.00%)p1.00(70.98%)d0.41(29.02%)	0.002205441	0.529317845 Hartree
85	RY(4)Cl5 s(0.00%)p1.00(21.47%)d3.66(78.53%)	0.000207997	0.844142445 Hartree
86	RY(5)Cl5 s(0.00%)p1.00(21.47%)d3.66(78.53%)	0.000207997	0.844142445 Hartree
87	RY(6)Cl5 s(14.17%)p0.23(3.23%)d5.83(82.60%)	0.000061951	1.078335700 Hartree
88	RY(7)Cl5 s(0.00%)p1.00(7.58%)d12.19(92.42%)	0.000021414	0.850264773 Hartree
89	RY(8)Cl5 s(0.00%)p1.00(7.58%)d12.19(92.42%)	0.000021414	0.850264773 Hartree
90	RY(9)Cl5 s(43.08%)p1.07(46.18%)d0.25(10.75%)	0.000014940	0.832973993 Hartree
91	RY(10)Cl5 s(91.04%)p0.06(5.49%)d0.04(3.47%)	0.000000141	3.831813065 Hartree

Natural Bond Orbitals

Display Range		- / 91
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	728	1.999994895	-10.435486134 Hartree
2	CR(1)Cl2	729	1.999999991	-101.487606885 Hartree
3	CR(2)Cl2	730	1.999995209	-9.601826319 Hartree
4	CR(3)Cl2	731	1.999994635	-7.260578659 Hartree
5	CR(4)Cl2	732	1.999994635	-7.260578659 Hartree
6	CR(5)Cl2	733	1.999994635	-7.260578659 Hartree
7	CR(1)Cl3	734	1.999999991	-101.487606885 Hartree
8	CR(2)Cl3	735	1.999995209	-9.601826318 Hartree
9	CR(3)Cl3	736	1.999994635	-7.260578659 Hartree
10	CR(4)Cl3	737	1.999994635	-7.260578659 Hartree
11	CR(5)Cl3	738	1.999994635	-7.260578659 Hartree
12	CR(1)Cl4	739	1.999999991	-101.487606884 Hartree
13	CR(2)Cl4	740	1.999995209	-9.601826319 Hartree
14	CR(3)Cl4	741	1.999994635	-7.260578659 Hartree
15	CR(4)Cl4	742	1.999994635	-7.260578659 Hartree
16	CR(5)Cl4	743	1.999994635	-7.260578659 Hartree
17	CR(1)Cl5	744	1.999999991	-101.487606886 Hartree
18	CR(2)Cl5	745	1.999995209	-9.601826317 Hartree
19	CR(3)Cl5	746	1.999994635	-7.260578659 Hartree
20	CR(4)Cl5	747	1.999994635	-7.260578659 Hartree
21	CR(5)Cl5	748	1.999994635	-7.260578659 Hartree
22	LP(1)Cl2	749	1.990035311	-0.731664834 Hartree
23	LP(2)Cl2	750	1.945616379	-0.346711714 Hartree
24	LP(3)Cl2	751	1.945616379	-0.346711714 Hartree
25	LP(1)Cl3	752	1.990035311	-0.731664834 Hartree
26	LP(2)Cl3	753	1.945616379	-0.346711714 Hartree
27	LP(3)Cl3	754	1.945616379	-0.346711714 Hartree
28	LP(1)Cl4	755	1.990035311	-0.731664834 Hartree
29	LP(2)Cl4	756	1.945616379	-0.346711714 Hartree
30	LP(3)Cl4	757	1.945616379	-0.346711714 Hartree
31	LP(1)Cl5	758	1.990035311	-0.731664834 Hartree
32	LP(2)Cl5	759	1.945616379	-0.346711714 Hartree
33	LP(3)Cl5	760	1.945616379	-0.346711714 Hartree
34	BD(1)C1-Cl2	761, 762	1.988897741	-0.673529681 Hartree
35	BD(1)C1-Cl3	763, 764	1.988897741	-0.673529681 Hartree
36	BD(1)C1-Cl4	765, 766	1.988897741	-0.673529681 Hartree
37	BD(1)C1-Cl5	767, 768	1.988897741	-0.673529681 Hartree
38	BD*(1)C1-Cl2		0.108870741	0.029037719 Hartree
39	BD*(1)C1-Cl3		0.108870741	0.029037719 Hartree
40	BD*(1)C1-Cl4		0.108870741	0.029037719 Hartree
41	BD*(1)C1-Cl5		0.108870741	0.029037719 Hartree
42	RY(1)C1	769	0.013729186	0.685310771 Hartree
43	RY(2)C1	770	0.013729186	0.685310771 Hartree
44	RY(3)C1	771	0.013729186	0.685310771 Hartree
45	RY(4)C1	772	0.002395129	1.568185562 Hartree
46	RY(5)C1	773	0.002395129	1.568185562 Hartree
47	RY(6)C1	774	0.002153291	1.080806135 Hartree
48	RY(7)C1	775	0.001370435	1.751112834 Hartree
49	RY(8)C1	776	0.001370435	1.751112834 Hartree
50	RY(9)C1	777	0.001370435	1.751112834 Hartree
51	RY(10)C1	778	0.000001843	3.838738859 Hartree
52	RY(1)Cl2	779	0.002977819	0.502661886 Hartree
53	RY(2)Cl2	780	0.002205441	0.529317845 Hartree
54	RY(3)Cl2	781	0.002205441	0.529317845 Hartree
55	RY(4)Cl2	782	0.000207997	0.844142445 Hartree
56	RY(5)Cl2	783	0.000207997	0.844142445 Hartree
57	RY(6)Cl2	784	0.000061951	1.078335700 Hartree
58	RY(7)Cl2	785	0.000021414	0.850264773 Hartree
59	RY(8)Cl2	786	0.000021414	0.850264773 Hartree
60	RY(9)Cl2	787	0.000014940	0.832973992 Hartree
61	RY(10)Cl2	788	0.000000141	3.831813067 Hartree
62	RY(1)Cl3	789	0.002977819	0.502661886 Hartree
63	RY(2)Cl3	790	0.002205441	0.529317845 Hartree
64	RY(3)Cl3	791	0.002205441	0.529317845 Hartree
65	RY(4)Cl3	792	0.000207997	0.844142445 Hartree
66	RY(5)Cl3	793	0.000207997	0.844142445 Hartree
67	RY(6)Cl3	794	0.000061951	1.078335700 Hartree
68	RY(7)Cl3	795	0.000021414	0.850264773 Hartree
69	RY(8)Cl3	796	0.000021414	0.850264773 Hartree
70	RY(9)Cl3	797	0.000014940	0.832973995 Hartree
71	RY(10)Cl3	798	0.000000141	3.831813064 Hartree
72	RY(1)Cl4	799	0.002977819	0.502661886 Hartree
73	RY(2)Cl4	800	0.002205441	0.529317845 Hartree
74	RY(3)Cl4	801	0.002205441	0.529317845 Hartree
75	RY(4)Cl4	802	0.000207997	0.844142445 Hartree
76	RY(5)Cl4	803	0.000207997	0.844142445 Hartree
77	RY(6)Cl4	804	0.000061951	1.078335700 Hartree
78	RY(7)Cl4	805	0.000021414	0.850264773 Hartree
79	RY(8)Cl4	806	0.000021414	0.850264773 Hartree
80	RY(9)Cl4	807	0.000014940	0.832973993 Hartree
81	RY(10)Cl4	808	0.000000141	3.831813066 Hartree
82	RY(1)Cl5	809	0.002977819	0.502661886 Hartree
83	RY(2)Cl5	810	0.002205441	0.529317845 Hartree
84	RY(3)Cl5	811	0.002205441	0.529317845 Hartree
85	RY(4)Cl5	812	0.000207997	0.844142445 Hartree
86	RY(5)Cl5	813	0.000207997	0.844142445 Hartree
87	RY(6)Cl5	814	0.000061951	1.078335700 Hartree
88	RY(7)Cl5	815	0.000021414	0.850264773 Hartree
89	RY(8)Cl5	816	0.000021414	0.850264773 Hartree
90	RY(9)Cl5	817	0.000014940	0.832973993 Hartree
91	RY(10)Cl5	818	0.000000141	3.831813065 Hartree

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WebMO Job Summary

286489: CCl4, 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

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