# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2003
TABLE S1. MONOPOLE POPULATIONS, RADIAL PARAMETERS AND NET ATOMIC CHARGES.
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ATOM Pval KAPPA P00 KAPPA' NET CHARGE
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O(1) 6.466( 24) 0.994( 2) 0.000 0.949 -0.466
N(1) 5.299( 39) 1.005( 3) 0.000 0.788 -0.298
C(1) 4.023( 21) 1.047( 2) 0.000 0.920 -0.022
C(2) 3.980( 25) 1.047( 2) 0.000 0.920 +0.019
C(3) 4.000( 18) 1.047( 2) 0.000 0.920 -0.000
C(4) 4.079( 17) 1.047( 2) 0.000 0.920 -0.079
C(5) 4.012( 18) 1.047( 2) 0.000 0.920 -0.011
C(6) 4.057( 19) 1.047( 2) 0.000 0.920 -0.056
C(7) 4.052( 19) 1.047( 2) 0.000 0.920 -0.052
C(8) 4.121( 18) 1.047( 2) 0.000 0.920 -0.120
H(1A) 0.842( 7) 1.200 0.000 1.200 +0.158
H(1B) 0.842 1.200 0.000 1.200 +0.158
H(1C) 0.842 1.200 0.000 1.200 +0.158
H(2) 0.897( 6) 1.200 0.000 1.200 +0.102
H(4) 0.897 1.200 0.000 1.200 +0.102
H(5) 0.897 1.200 0.000 1.200 +0.102
H(6) 0.897 1.200 0.000 1.200 +0.102
H(7) 0.897 1.200 0.000 1.200 +0.102
H(8) 0.897 1.200 0.000 1.200 +0.102
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TABLE S2. DIPOLE POPULATION PARAMETERS.
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ATOM D11+ D11- D10 KAPPA'
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O(1) -0.040( 8) 0.019( 9) -0.108( 10) 0.949
N(1) -0.052( 14) 0.036( 14) -0.023( 9) 0.788
C(1) -0.023( 9) 0.012( 8) -0.147( 12) 0.920
C(2) 0.052( 13) -0.084( 13) 0.016( 9) 0.920
C(3) 0.037( 11) 0.059( 11) 0.000 0.920
C(4) -0.008( 11) 0.025( 10) 0.000 0.920
C(5) 0.038( 12) 0.038( 11) 0.000 0.920
C(6) -0.006( 12) 0.050( 11) 0.000 0.920
C(7) 0.013( 12) 0.009( 11) 0.000 0.920
C(8) 0.055( 12) 0.024( 10) 0.000 0.920
H(1A) 0.000 0.000 0.159( 5) 1.200
H(1B) 0.000 0.000 0.159 1.200
H(1C) 0.000 0.000 0.159 1.200
H(2) 0.000 0.000 0.178( 4) 1.200
H(4) 0.000 0.000 0.178 1.200
H(5) 0.000 0.000 0.178 1.200
H(6) 0.000 0.000 0.178 1.200
H(7) 0.000 0.000 0.178 1.200
H(8) 0.000 0.000 0.178 1.200
TABLE S3. QUADRUPOLE POPULATION PARAMETERS.
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ATOM Q20 Q21+ Q21- Q22+ Q22- KAPPA'
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O(1) -0.141( 9) -0.014( 14) -0.018( 14) -0.067( 0) 0.007( 0) 0.949
N(1) -0.199( 11) 0.001( 9) 0.027( 9) 0.012( 12) -0.030( 11) 0.788
C(1) -0.179( 10) 0.006( 10) -0.007( 9) -0.034( 10) 0.001( 10) 0.920
C(2) -0.180( 11) -0.028( 10) 0.016( 10) 0.046( 11) 0.031( 11) 0.920
C(3) -0.205( 0) 0.000 0.000 0.017( 0) -0.057( 0) 0.920
C(4) -0.202( 14) 0.000 0.000 0.016( 0) -0.014( 14) 0.920
C(5) -0.219( 9) 0.000 0.000 0.012( 0) -0.007( 9) 0.920
C(6) -0.214( 10) 0.000 0.000 0.017( 13) -0.049( 9) 0.920
C(7) -0.188( 10) 0.000 0.000 0.006( 12) -0.023( 10) 0.920
C(8) -0.213( 0) 0.000 0.000 0.007( 0) 0.012( 0) 0.920
TABLE S4. OCTUPOLE POPULATION PARAMETERS.
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ATOM O30 O31+ O31- O32+ O32- O33+ O33- KAPPA'
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O(1) 0.048( 8) -0.004( 7) -0.006( 7) 0.014( 7) -0.001( 7) 0.009( 6) 0.008( 6) 0.949
N(1) -0.029( 10) -0.038( 10) 0.049( 9) 0.024( 10) -0.017( 10) 0.415( 13) 0.052( 12) 0.788
C(1) 0.312( 11) 0.012( 9) -0.023( 9) 0.016( 9) -0.002( 9) -0.007( 7) -0.191( 9) 0.920
C(2) -0.006( 9) -0.026( 9) 0.010( 9) 0.003( 9) 0.011( 9) 0.312( 12) 0.032( 11) 0.920
C(3) 0.000 0.013( 8) 0.012( 9) 0.000 0.000 0.258( 10) 0.005( 13) 0.920
C(4) 0.000 0.015( 8) 0.013( 8) 0.000 0.000 0.284( 10) 0.006( 11) 0.920
C(5) 0.000 0.026( 9) -0.002( 8) 0.000 0.000 0.293( 10) 0.021( 11) 0.920
C(6) 0.000 -0.003( 9) 0.015( 8) 0.000 0.000 0.311( 10) 0.003( 11) 0.920
C(7) 0.000 -0.005( 9) 0.036( 8) 0.000 0.000 0.255( 10) 0.016( 11) 0.920
C(8) 0.000 0.001( 9) 0.002( 8) 0.000 0.000 0.331( 10) 0.009( 11) 0.920
TABLE S5. HEXADECAPOLE POPULATION PARAMETERS.
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ATOM H40 H41+ H41- H42+ H42- H43+ H43- H44+ H44- KAPPA'
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O(1) 0.008( 9) -0.001( 8) 0.001( 8) -0.014( 8) 0.017( 8) 0.007( 8) 0.004( 8) 0.002( 7) -0.008( 7) 0.949
N(1) 0.045( 11) -0.005( 10) -0.013( 10) 0.020( 11) -0.007( 11) 0.008( 12) 0.017( 14) 0.038( 15) -0.029( 14) 0.788
---- Pseudoatom parameterization ----
exponents are tabulated in Bohr^-1
Atom no. label kappaHF l=0 l=1 l=2 l=3 l=4
1 O(1) 0.994 kappa(l): 0.949 0.949 0.949 0.949 0.949
n(l) 2 2 2 3 4
zeta(l) 4.466 4.466 4.466 4.466 4.466
kappa(l)*zeta(l) 4.238 4.238 4.238 4.238 4.238
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 2 2S 2 2P 4
2 N(1) 1.005 kappa(l): 0.788 0.788 0.788 0.788 0.788
n(l) 2 2 2 3 4
zeta(l) 3.839 3.839 3.839 3.839 3.839
kappa(l)*zeta(l) 3.025 3.025 3.025 3.025 3.025
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 2 2S 2 2P 3
3 C(1) 1.047 kappa(l): 0.920 0.920 0.920 0.920 0.920
n(l) 2 2 2 3 4
zeta(l) 3.176 3.176 3.176 3.176 3.176
kappa(l)*zeta(l) 2.922 2.922 2.922 2.922 2.922
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 2 2S 2 2P 2
4 C(2) 1.047 kappa(l): 0.920 0.920 0.920 0.920 0.920
n(l) 2 2 2 3 4
zeta(l) 3.176 3.176 3.176 3.176 3.176
kappa(l)*zeta(l) 2.922 2.922 2.922 2.922 2.922
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 2 2S 2 2P 2
5 C(3) 1.047 kappa(l): 0.920 0.920 0.920 0.920 0.920
n(l) 2 2 2 3 4
zeta(l) 3.176 3.176 3.176 3.176 3.176
kappa(l)*zeta(l) 2.922 2.922 2.922 2.922 2.922
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 2 2S 2 2P 2
6 C(4) 1.047 kappa(l): 0.920 0.920 0.920 0.920 0.920
n(l) 2 2 2 3 4
zeta(l) 3.176 3.176 3.176 3.176 3.176
kappa(l)*zeta(l) 2.922 2.922 2.922 2.922 2.922
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 2 2S 2 2P 2
7 C(5) 1.047 kappa(l): 0.920 0.920 0.920 0.920 0.920
n(l) 2 2 2 3 4
zeta(l) 3.176 3.176 3.176 3.176 3.176
kappa(l)*zeta(l) 2.922 2.922 2.922 2.922 2.922
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 2 2S 2 2P 2
8 C(6) 1.047 kappa(l): 0.920 0.920 0.920 0.920 0.920
n(l) 2 2 2 3 4
zeta(l) 3.176 3.176 3.176 3.176 3.176
kappa(l)*zeta(l) 2.922 2.922 2.922 2.922 2.922
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 2 2S 2 2P 2
9 C(7) 1.047 kappa(l): 0.920 0.920 0.920 0.920 0.920
n(l) 2 2 2 3 4
zeta(l) 3.176 3.176 3.176 3.176 3.176
kappa(l)*zeta(l) 2.922 2.922 2.922 2.922 2.922
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 2 2S 2 2P 2
10 C(8) 1.047 kappa(l): 0.920 0.920 0.920 0.920 0.920
n(l) 2 2 2 3 4
zeta(l) 3.176 3.176 3.176 3.176 3.176
kappa(l)*zeta(l) 2.922 2.922 2.922 2.922 2.922
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 2 2S 2 2P 2
11 H(1A) 1.200 kappa(l): 1.200 1.200 1.200
n(l) 0 1 2
zeta(l) 2.000 2.000 2.000
kappa(l)*zeta(l) 2.400 2.400 2.400
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 1
12 H(1B) 1.200 kappa(l): 1.200 1.200 1.200
n(l) 0 1 2
zeta(l) 2.000 2.000 2.000
kappa(l)*zeta(l) 2.400 2.400 2.400
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 1
13 H(1C) 1.200 kappa(l): 1.200 1.200 1.200
n(l) 0 1 2
zeta(l) 2.000 2.000 2.000
kappa(l)*zeta(l) 2.400 2.400 2.400
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 1
14 H(2) 1.200 kappa(l): 1.200 1.200 1.200
n(l) 0 1 2
zeta(l) 2.000 2.000 2.000
kappa(l)*zeta(l) 2.400 2.400 2.400
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 1
15 H(4) 1.200 kappa(l): 1.200 1.200 1.200
n(l) 0 1 2
zeta(l) 2.000 2.000 2.000
kappa(l)*zeta(l) 2.400 2.400 2.400
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 1
16 H(5) 1.200 kappa(l): 1.200 1.200 1.200
n(l) 0 1 2
zeta(l) 2.000 2.000 2.000
kappa(l)*zeta(l) 2.400 2.400 2.400
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 1
17 H(6) 1.200 kappa(l): 1.200 1.200 1.200
n(l) 0 1 2
zeta(l) 2.000 2.000 2.000
kappa(l)*zeta(l) 2.400 2.400 2.400
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 1
18 H(7) 1.200 kappa(l): 1.200 1.200 1.200
n(l) 0 1 2
zeta(l) 2.000 2.000 2.000
kappa(l)*zeta(l) 2.400 2.400 2.400
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 1
19 H(8) 1.200 kappa(l): 1.200 1.200 1.200
n(l) 0 1 2
zeta(l) 2.000 2.000 2.000
kappa(l)*zeta(l) 2.400 2.400 2.400
No. of sym. related atoms: 0 Seq. no.s:
CONFIGURATION: 1S 1