Table 2 (a).

Second-order perturbation theory of Fock matrix in NBO basis for $C_7{H}_5{B}_3{S}_8$.

Donor (i)	type	occupancy	Acceptor (j)	type	Occupancy	E(2)a kcal/mol	Ei-Ejb a.u	F(i,j)c a.u
C1–C2	σ	1.99034	C1–S8	σ∗	0.04321	1.37	1.00	0.033
C1–C2	σ	1.99034	C1–S12	σ∗	0.03859	0.64	0.98	0.023
C1–C2	σ	1.99034	C2–S7	σ∗	0.04322	1.37	1.00	0.033
C1–C2	σ	1.99034	C2–S11	σ∗	0.03820	0.65	0.98	0.023
C1–C2	π	1.91975	S7–B18	π∗	0.01181	1.85	0.32	0.022
C1–C2	π	1.91975	S8–B20	π∗	0.01181	1.85	0.32	0.022
C1–S8	σ	1.97659	C1–C2	σ∗	0.03940	3.42	1.27	0.059
C1–S8	σ	1.97659	C2–S11	σ∗	0.03820	3.80	0.86	0.051
C1–S8	σ	1.97659	C 3–S12	σ∗	0.04364	0.61	0.86	0.021
C1–S8	σ	1.97659	B20–H21	σ∗	0.00833	0.88	1.19	0.029
C1–S12	σ	1.96758	C1–C2	σ∗	0.03859	2.00	1.24	0.045
C1–S12	σ	1.96758	C2–S7	σ∗	0.04322	6.15	0.85	0.065
C1–S12	σ	1.96758	C3–C6	σ∗	0.04490	2.28	1.26	0.048
C1–S12	σ	1.96758	C3–C6	π∗	0.37743	0.84	0.67	0.023
C1–S12	σ	1.96758	S 8–B20	σ∗	0.01181	1.32	0.94	0.032
C2–S7	σ	1.976559	C1–C2	σ∗	0.03940	3.42	1.27	0.059
C2–S 7	σ	1.976559	C1–S12	σ∗	0.03859	3.80	0.86	0.051
C2–S7	σ	1.976559	C 3–S11	σ∗	0.04384	0.61	0.86	0.021
C2–S7	σ	1.976559	B18–H19	σ∗	0.00833	0.88	1.19	0.029
C2–S11	σ	1.96760	C1–C2	σ∗	0.03859	2.00	1.24	0.045
C2–S11	σ	1.96760	C1–S 8	σ∗	0.04321	6.15	0.85	0.065
C2–S11	σ	1.96760	C 3–C 6	σ∗	0.04490	2.28	1.26	0.048
C 2–S11	σ	1.96760	C3–C6	π∗	0.37743	0.82	0.67	0.023
C2–S11	σ	1.96760	S7–B18	σ∗	0.07677	1.32	0.94	0.032
C3–C 6	σ	1.96257	C3–S11	σ∗	0.04384	0.97	0.97	0.028
C 3–C6	σ	1.99005	C3–S12	σ∗	0.04364	0.98	0.97	0.028
C3–C6	σ	1.99005	C 6–S13	σ∗	0.04691	0.92	0.97	0.027
C3–C6	σ	1.99005	C6–S14	σ∗	0.04310	0.92	0.97	0.027
C3–C 6	σ	1.99005	C5–S14	σ∗	0.04071	0.56	0.51	0.015
C3–S11	σ	1.97010	C2–S 7	σ∗	0.04322	2.79	0.85	0.044
C3–S11	σ	1.97010	C 3–C 6	σ∗	0.04490	2.16	1.27	0.047
C3–S 11	σ	1.97010	C6–S14	σ∗	0.04310	5.52	0.84	0.061
C3–S 12	σ	1.97018	C1–S8	σ∗	0.04321	2.79	0.85	0.044
C3–S12	σ	1.97018	C 3–C 6	σ∗	0.04490	2.17	1.27	0.047
C3–S 12	σ	1.97018	C6–S 13	σ∗	0.04691	5.51	0.84	0.061
C4–C5	σ	1.99008	C4–S9	σ∗	0.03222	1.31	0.99	0.032
C4–C5	σ	1.99008	C4–S13	σ∗	0.04451	0.72	0.98	0.024
C 4–C5	σ	1.99008	C 5–S 10	σ∗	0.03797	1.22	0.98	0.031
C4–C5	σ	1.99008	C5–S14	σ∗	0.04071	0.74	0.98	0.024
C 4–C5	π	1.96426	S 10–B 22	π∗	0.06517	1.37	0.31	0.019
C 4–S9	σ	1.97446	C 4–C 5	σ∗	0.04081	3.24	1.27	0.058
C 4–S9	σ	1.97446	C 5–S 14	σ∗	0.04071	4.26	0.85	0.054
C 4–S9	σ	1.97446	C 6–S 13	σ∗	0.04691	0.63	0.84	0.021
C 4–S9	σ	1.97446	C 15–H 16	σ∗	0.01198	1.08	1.11	0.031
C 4–S 13	σ	1.96734	C 3–C 6	σ∗	0.04490	2.25	1.26	0.048
C 4–S 13	σ	1.96734	C 4–C 5	σ∗	0.04081	2.08	1.25	0.046
C 4–S 13	σ	1.96734	C 5–S 10	σ∗	0.03797	6.03	0.84	0.063
C 4–S 13	σ	1.96734	S 9–C 15	σ∗	0/01775	0.67	0.80	0.021
C 5–S 10	σ	1.97419	C 4–C 5	σ∗	0.04081	3.01	1.27	0.055
C 5–S 10	σ	1.97419	C 4–S 13	σ∗	0.04451	4.23	0.85	0.054
C 5–S 10	σ	1.97419	C 6–S 14	σ∗	0.04310	0.57	0.84	0.020
C 5–S 10	σ	1.97419	B 22–H 23	σ∗	0.00921	1.56	1.18	0.038
C 5–S 14	σ	1.96874	C 3–C 6	σ∗	0.04490	2.27	1.26	0.048
C 5–S 14	σ	1.96874	C 4–C 5	σ∗	0.04081	2.03	1.25	0.045
C 5–S 14	σ	1.96874	C 4–S 9	σ∗	0.03222	5.84	0.85	0.063
C 5–S 14	σ	1.96874	S 10–B 22	σ∗	0.01511	1.09	0.92	0.028
C 6–S 13	σ	1.96925	C 3–C 6	σ∗	0.04490	2.12	1.26	0.046
C 6–S 13	σ	1.96925	C 3–S 12	σ∗	0.03859	5.66	0.83	0.061
C 6–S 13	σ	1.96925	C 4–S 9	σ∗	0.03222	3.08	0.85	0.046
C 6–S 14	σ	1.96919	C 3–C 6	σ∗	0.04490	2.13	1.26	0.046
C 6–S 14	σ	1.96919	C 3–S 11	σ∗	0.04384	5.66	0.83	0.061
C 6–S 14	σ	1.96919	C 5–S 10	σ∗	0.03797	3.13	0.84	0.046
S 7–B 18	σ	1.98201	C 2–S 11	σ∗	0.03820	3.04	0.83	0.045
S 7–B 18	σ	1.98201	B 20–H 21	σ∗	0.00833	1.59	1.17	0.039
S 7–B 18	π	1.87061	C 1–C 2	π∗	0.36401	15.54	0.27	0.061
S 7–B 18	π	1.87061	S 7–B 18	π∗	0.01181	0.60	0.29	0.012
S 7–B 18	π	1.87061	S 8–B 20	π∗	0.07676	4.41	0.29	0.032
S 8–B 20	σ	1.98202	C 1–S 12	σ∗	0.03859	3.04	0.83	0.045
S 8–B 20	σ	1.98202	B 18–H 19	σ∗	0.00833	1.59	1.17	0.039
S 8–B 20	π	1.87055	C 1–C 2	π∗	0.36401	15.55	0.27	0.061
S 8–B 20	π	1.87055	S 7–B 18	π∗	0.01181	4.41	0.29	0.032
S 8–B 20	π	1.87055	S 8–B 20	π∗	0.07676	0.60	0.29	0.012
S 9–C 15	σ	1.97060	C 4–S 13	σ∗	0.04451	2.41	0.76	0.038
S 9–C 15	σ	1.97060	C 15–B 22	σ∗	0.01724	0.70	0.97	0.023
S 9–C 15	σ	1.97060	B 22–H 23	σ∗	0.00921	1.77	1.09	0.039
S 10–B 22	σ	1.97724	C 5–S 14	σ∗	0.04071	3.54	0.82	0.048
S 10–B 22	σ	1.97724	C 15–H 16	σ∗	0.01198	1.55	1.08	0.037
S 10–B22	π	1.92519	C 4–C 5	π∗	0.35776	12.67	0.28	0.057
C 15–H 16	σ	1.97563	C 4–S 9	σ∗	0.03222	1.73	0.71	0.031
C 15–H16	σ	1.97563	S 10–B 22	σ∗	0.01511	2.66	0.78	0.041
C15–H 16	σ	1.97563	C 15–B 22	σ∗	0.06517	0.95	0.90	0.026
C15–H17	σ	1.97498	C 15–B 22	σ∗	0.06517	0.79	0.90	0.024
C15–H 17	σ	1.97498	B 22–H 23	σ∗	0.00921	0.64	1.02	0.023
C15–B 22	σ	1.98864	C 15–H 16	σ∗	0.01198	1.37	1.01	0.033
C15–B 22	σ	1.98864	C 15–H 17	σ∗	0.01337	1.52	1.00	0.035
B18–H 19	σ	1.96952	C 2–S 7	σ∗	0.04322	3.96	0.60	0.044
B18–H 19	σ	1.96952	S 8–B 20	σ∗	0.07676	2.78	0.69	0.039
B20–H 21	σ	1.96952	C 1–S 8	σ∗	0.04321	3.96	0.60	0.044
B20–H 21	σ	1.96952	S 7–B 18	σ∗	0.07677	2.78	0.69	0.039
B 22–H 23	σ	1.97342	C 5–S 10	σ∗	0.03797	2.89	0.60	0.037
B22–H 23	σ	1.97342	S 9–C 15	σ∗	0.01775	2.28	0.57	0.032
B 22–H 23	σ	1.97342	C 15–H 17	σ∗	0.02153	0.70	0.85	0.022
S 8	LP (1)	1.96796	C 1–C 2	σ∗	0.03859	6.93	1.17	0.080
S 9	LP (1)	1.97694	C 4–C 5	σ∗	0.04081	4.80	1.24	0.069
S 9	LP (2)	1.83903	C 4–C 5	σ∗	0.04081	1.36	0.84	0.031
S 9	LP (2)	1.83903	C 4–C 5	π∗	0.35776	16.17	0.23	0.058
S 9	LP (2)	1.83903	C 4–S 13	σ∗	0.04451	2.79	0.42	0.032
S 10	LP (1)	1.96598	C 4–C 5	σ∗	0.04081	5.44	1.19	0.072
S 11	LP (2)	1.78106	C 1–C 2	π∗	0.36401	20.64	0.23	0.064
S 11	LP (2)	1.78106	C 3–C 6	π∗	0.37743	14.96	0.26	0.058
S 12	LP (2)	1.78077	C 1–C 2	π∗	0.36401	20.66	0.23	0.064
S 12	LP (2)	1.78077	C 3–C 6	π∗	0.37743	15.01	0.26	0.058
S 13	LP (1)	1.97254	C 4–C 5	σ∗	0.04081	3.06	1.25	0.055
S 13	LP (2)	1.77831	C 3–C 6	π∗	0.37743	14.28	0.26	0.056
S 13	LP (2)	1.77831	C4–C5	π∗	0.35776	20.41	0.24	0.064
S 14	LP (1)	1.97248	C 4–C 5	σ∗	0.04081	2.98	1.25	0.055
S 14	LP (1)	1.97248	C 6–S 13	σ∗	0.04691	3.36	0.83	0.047
S14	LP (2)	1.78832	C3–C6	σ∗	0.04490	1.36	0.85	0.032
S14	LP (2)	1.78832	C3–C6	π∗	0.37743	14.32	0.26	0.056
S14	LP (2)	1.78832	C4–C5	π∗	0.35776	18.92	0.23	0.062
S14	LP (2)	1.78832	C6–S13	σ∗	0.04691	1.09	0.42	0.020

^aE(2) means energy of hyper conjugative interaction (stabilization energy).

^bEnergy difference between donor and acceptor i and j NBO orbitals.

^cF(i,j) is the Fock matrix element between i and j NBO orbitals.