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1Entering Gaussian System, Link 0=/disk2/g92/g92/g92
Initial command:
/disk2/g92/g92/l1.exe /disk2/tmp/g92-7865.int-inp -scrdir /disk2/tmp
1Entering Link 1 = /disk2/g92/g92/l1.exe PID= 7867.
Copyright (c) 1992, Gaussian, Inc.
All Rights Reserved.
This work is based on the Gaussian 90(TM) system (copyright
1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright
1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright
1986 Carnegie Mellon University), and the Gaussian 82(TM)
system (copyright 1983 Carnegie Mellon University). Gaussian
is a federally registered trademark of Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc., 4415 Fifth Avenue, Pittsburgh, PA 15213
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc., 4415 Fifth Avenue, Pittsburgh, PA 15213
Cite this work as:
Gaussian 92, Revision C, M. J. Frisch, G. W. Trucks,
M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman,
B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle,
R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley,
C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker,
J. J. P. Stewart, and J. A. Pople, Gaussian, Inc.,
Pittsburgh PA, 1992.
*************************************
Gaussian 92: SGI-G92RevC 18-Jul-1992
21-Sep-1992
*************************************
%Chk=/disk2/g92/chk/dew3
----------------------------------------------
#N HF/3-21G pop=reg guess=read scf=direct test
----------------------------------------------
1/29=10000/1;
2/12=2/2;
3/5=5,11=9,25=1,30=1/1,2,3;
4/5=1/1;
5/5=2,32=1/2;
6/19=1,28=1/1;
99/5=1,9=1/99;
----------------------------------------------------------
Dewar benzene neutral State=1-A1 RHF/3-21G HF=-229.2683094
----------------------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
X0
X1 X0 2.
X2 X1 1. X0 90.
X3 X1 r1 X0 a1 X2 -90. 0
X4 X1 r1 X0 a1 X3 180. 0
C1 X1 rx1c1 X0 90. X2 180. 0
C2 X1 rx1c1 X0 90. C1 180. 0
C3 X3 rx3c3 X1 90. C2 180. 0
C4 X3 rx3c3 X1 90. C1 180. 0
C5 X4 rx3c3 X1 90. C2 180. 0
C6 X4 rx3c3 X1 90. C1 180. 0
H1 C1 rh1 X1 ah1 X0 0. 0
H2 C2 rh1 X1 ah1 X0 0. 0
H3 C3 rh3 X3 ah3 X1 dh3 0
H4 C4 rh3 X3 ah3 X1 -dh3 0
H5 C5 rh3 X4 ah3 X1 -dh3 0
H6 C6 rh3 X4 ah3 X1 dh3 0
Variables:
r1 1.53909
a1 122.85506
rx1c1 0.79858
rx3c3 0.66309
rh1 1.07534
rh3 1.06788
ah1 122.77645
ah3 133.31129
dh3 182.69267
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 X
2 X 1 2.000000( 1)
3 X 2 1.000000( 2) 1 90.000( 17)
4 X 2 1.539091( 3) 1 122.855( 18) 3 -90.000( 32) 0
5 X 2 1.539091( 4) 1 122.855( 19) 4 180.000( 33) 0
6 1 C 2 0.798575( 5) 1 90.000( 20) 3 180.000( 34) 0
7 2 C 2 0.798575( 6) 1 90.000( 21) 6 180.000( 35) 0
8 3 C 4 0.663094( 7) 2 90.000( 22) 7 180.000( 36) 0
9 4 C 4 0.663094( 8) 2 90.000( 23) 6 180.000( 37) 0
10 5 C 5 0.663094( 9) 2 90.000( 24) 7 180.000( 38) 0
11 6 C 5 0.663094( 10) 2 90.000( 25) 6 180.000( 39) 0
12 7 H 6 1.075338( 11) 2 122.776( 26) 1 0.000( 40) 0
13 8 H 7 1.075338( 12) 2 122.776( 27) 1 0.000( 41) 0
14 9 H 8 1.067877( 13) 4 133.311( 28) 2 182.693( 42) 0
15 10 H 9 1.067877( 14) 4 133.311( 29) 2 -182.693( 43) 0
16 11 H 10 1.067877( 15) 5 133.311( 30) 2 -182.693( 44) 0
17 12 H 11 1.067877( 16) 5 133.311( 31) 2 182.693( 45) 0
------------------------------------------------------------------------
Z-Matrix orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 -1 0.000000 0.000000 0.000000
2 -1 0.000000 0.000000 2.000000
3 -1 1.000000 0.000000 2.000000
4 -1 0.000000 -1.292907 2.834981
5 -1 0.000000 1.292907 2.834981
6 6 -0.798575 0.000000 2.000000
7 6 0.798575 0.000000 2.000000
8 6 -0.663094 -1.292907 2.834981
9 6 0.663094 -1.292907 2.834981
10 6 -0.663094 1.292907 2.834981
11 6 0.663094 1.292907 2.834981
12 1 -1.380723 0.000000 1.095867
13 1 1.380723 0.000000 1.095867
14 1 -1.395617 -1.925121 3.286730
15 1 1.395617 -1.925121 3.286730
16 1 -1.395617 1.925121 3.286730
17 1 1.395617 1.925121 3.286730
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 X 0.000000
2 X 2.000000 0.000000
3 X 2.236068 1.000000 0.000000
4 X 3.115883 1.539091 1.835429 0.000000
5 X 3.115883 1.539091 1.835429 2.585814 0.000000
6 C 2.153537 0.798575 1.798575 1.733933 1.733933
7 C 2.153537 0.798575 0.201425 1.733933 1.733933
8 C 3.185658 1.675856 2.265984 0.663094 2.669480
9 C 3.185658 1.675856 1.575534 0.663094 2.669480
10 C 3.185658 1.675856 2.265984 2.669480 0.663094
11 C 3.185658 1.675856 1.575534 2.669480 0.663094
12 H 1.762760 1.650410 2.546625 2.569537 2.569537
13 H 1.762760 1.650410 0.981023 2.569537 2.569537
14 H 4.056653 2.703611 3.331778 1.597347 3.536598
15 H 4.056653 2.703611 2.349101 1.597347 3.536598
16 H 4.056653 2.703611 3.331778 3.536598 1.597347
17 H 4.056653 2.703611 2.349101 3.536598 1.597347
6 7 8 9 10
6 C 0.000000
7 C 1.597151 0.000000
8 C 1.545043 2.122564 0.000000
9 C 2.122564 1.545043 1.326188 0.000000
10 C 1.545043 2.122564 2.585814 2.906064 0.000000
11 C 2.122564 1.545043 2.906064 2.585814 1.326188
12 H 1.075338 2.359406 2.282787 2.978811 2.282787
13 H 2.359406 1.075338 2.978811 2.282787 2.978811
14 H 2.391281 3.190023 1.067877 2.200469 3.331121
15 H 3.190023 2.391281 2.200469 1.067877 3.846826
16 H 2.391281 3.190023 3.331121 3.846826 1.067877
17 H 3.190023 2.391281 3.846826 3.331121 2.200469
11 12 13 14 15
11 C 0.000000
12 H 2.978811 0.000000
13 H 2.282787 2.761447 0.000000
14 H 3.846826 2.916538 4.026665 0.000000
15 H 3.331121 4.026665 2.916538 2.791234 0.000000
16 H 2.200469 2.916538 4.026665 3.850242 4.755560
17 H 1.067877 4.026665 2.916538 4.755560 3.850242
16 17
16 H 0.000000
17 H 2.791234 0.000000
Interatomic angles:
X1-X2-X3= 90. X1-X2-X4=122.8551 X3-X2-X4= 90.
X1-X2-X5=122.8551 X3-X2-X5= 90. X4-X2-X5=114.2899
X1-X2-C6= 90. X3-X2-C6=180. X4-X2-C6= 90.
X5-X2-C6= 90. X1-X2-C7= 90. X3-X2-C7= 0.
X4-X2-C7= 90. X5-X2-C7= 90. C6-X2-C7=180.
X2-X4-C8= 90. X2-X4-C9= 90. C8-X4-C9=180.
X2-X5-C10= 90. X2-X5-C11= 90. C10-X5-C11=180.
X2-C6-H12=122.7764 X2-C7-H13=122.7764 X4-C8-H14=133.3113
X4-C9-H15=133.3113 X5-C10-H16=133.3113 X5-C11-H17=133.3113
STOICHIOMETRY C6H6
FRAMEWORK GROUP C2V[SGV(C2H2),X(C4H4)]
DEG. OF FREEDOM 9
FULL POINT GROUP C2V NOP 4
LARGEST ABELIAN SUBGROUP C2V NOP 4
LARGEST CONCISE ABELIAN SUBGROUP C2V NOP 4
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 0.000000 -0.798575 0.556624
2 6 0.000000 0.798575 0.556624
3 6 -1.292907 -0.663094 -0.278357
4 6 -1.292907 0.663094 -0.278357
5 6 1.292907 -0.663094 -0.278357
6 6 1.292907 0.663094 -0.278357
7 1 0.000000 -1.380723 1.460756
8 1 0.000000 1.380723 1.460756
9 1 -1.925121 -1.395617 -0.730106
10 1 -1.925121 1.395617 -0.730106
11 1 1.925121 -1.395617 -0.730106
12 1 1.925121 1.395617 -0.730106
----------------------------------------------------------
Rotational constants (GHZ): 7.6910256 4.4810040 3.5271450
Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1
Standard basis: 3-21G (S, S=P, 6D, 7F)
There are 20 symmetry adapted basis functions of A1 symmetry.
There are 13 symmetry adapted basis functions of A2 symmetry.
There are 13 symmetry adapted basis functions of B1 symmetry.
There are 20 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.013.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
66 basis functions 108 primitive gaussians
21 alpha electrons 21 beta electrons
nuclear repulsion energy 208.5376275493 Hartrees.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
The smallest eigenvalue of the overlap matrix is 2.465D-03
DipDrv: MaxL=4.
DipDrv: will hold 34 matrices at once.
Initial guess read from the checkpoint file:
/disk2/g92/chk/dew3.chk
Guess basis functions will be translated to current atomic coordinates.
INITIAL GUESS ORBITAL SYMMETRIES.
OCCUPIED (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1)
(A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1)
(B1)
VIRTUAL (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1)
(B2) (A2) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B1)
(B2) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2)
(B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2)
(B1) (B2) (A1) (A2) (B2)
Alpha deviation from unit magnitude is 7.11D-15 for orbital 36.
Alpha deviation from orthogonality is 8.86D-15 for orbitals 66 65.
Warning! Cutoffs for single-point calculations used.
A Direct SCF calculation will be performed.
Using DIIS extrapolation.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-04 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence on energy=5.00D-05.
Two-electron integral symmetry used by symmetrizing Fock matrices.
IEnd= 29105 IEndB= 29105 NGot= 2000000 MDV= 1979542
LenX= 1979542
Fock matrices will be formed incrementally for 20 cycles.
MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=1 JSym2E=1.
Fock matrices symmetrized in FoFDir.
SCF DONE: E(RHF) = -229.268303347 A.U. AFTER 2 CYCLES
CONVG = 0.1942D-05 -V/T = 2.0016
S**2 = 0.0000
KE= 2.289089500481D+02 PE=-9.504405199757D+02 EE= 2.837256390316D+02
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
ORBITAL SYMMETRIES.
OCCUPIED (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1)
(A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1)
(B1)
VIRTUAL (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1)
(B2) (A2) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B1)
(B2) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2)
(B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2)
(B1) (B2) (A1) (A2) (B2)
THE ELECTRONIC STATE IS 1-A1.
Alpha eigenvalues -- -11.18654 -11.18631 -11.17468 -11.17467 -11.17384
Alpha eigenvalues -- -11.17382 -1.20080 -1.04490 -0.89023 -0.86159
Alpha eigenvalues -- -0.75167 -0.69558 -0.67610 -0.66420 -0.57727
Alpha eigenvalues -- -0.53542 -0.48931 -0.44114 -0.43874 -0.36417
Alpha eigenvalues -- -0.33916 0.15302 0.22039 0.30465 0.31070
Alpha eigenvalues -- 0.31803 0.32037 0.34504 0.35947 0.37324
Alpha eigenvalues -- 0.37635 0.38718 0.51667 0.51989 0.64097
Alpha eigenvalues -- 0.78477 0.90605 0.93179 0.94894 0.96958
Alpha eigenvalues -- 0.97818 1.00468 1.01222 1.04527 1.06359
Alpha eigenvalues -- 1.07881 1.17019 1.17923 1.20858 1.21072
Alpha eigenvalues -- 1.23767 1.28359 1.35083 1.35552 1.37511
Alpha eigenvalues -- 1.39541 1.42779 1.46165 1.60132 1.61217
Alpha eigenvalues -- 1.62594 2.01084 2.02215 2.30163 2.60451
Alpha eigenvalues -- 2.77639
Molecular Orbital Coefficients
1 2 3 4 5
(B2) (A1) (B1) (A2) (B2)
EIGENVALUES -- -11.18654 -11.18631 -11.17468 -11.17467 -11.17384
1 1 C 1S 0.69974 0.69849 0.00000 0.00000 0.00206
2 2S (I) 0.07988 0.07393 0.00000 0.00000 -0.00020
3 2PX (I) 0.00000 0.00000 -0.00031 -0.00150 0.00000
4 2PY (I) 0.00011 0.00321 0.00000 0.00000 -0.00016
5 2PZ (I) -0.00125 -0.00150 0.00000 0.00000 -0.00054
6 2S (O) -0.11247 -0.05064 0.00000 0.00000 0.02037
7 2PX (O) 0.00000 0.00000 -0.01141 -0.01906 0.00000
8 2PY (O) -0.03258 -0.00482 0.00000 0.00000 0.00465
9 2PZ (O) 0.02001 0.01218 0.00000 0.00000 -0.00412
10 2 C 1S -0.69974 0.69849 0.00000 0.00000 -0.00206
11 2S (I) -0.07988 0.07393 0.00000 0.00000 0.00020
12 2PX (I) 0.00000 0.00000 -0.00031 0.00150 0.00000
13 2PY (I) 0.00011 -0.00321 0.00000 0.00000 -0.00016
14 2PZ (I) 0.00125 -0.00150 0.00000 0.00000 0.00054
15 2S (O) 0.11247 -0.05064 0.00000 0.00000 -0.02037
16 2PX (O) 0.00000 0.00000 -0.01141 0.01906 0.00000
17 2PY (O) -0.03258 0.00482 0.00000 0.00000 0.00465
18 2PZ (O) -0.02001 0.01218 0.00000 0.00000 0.00412
19 3 C 1S -0.00188 -0.00353 0.49364 0.49414 0.49354
20 2S (I) -0.00170 -0.00220 0.04920 0.05448 0.05012
21 2PX (I) 0.00071 0.00073 0.00153 0.00198 0.00024
22 2PY (I) 0.00018 -0.00019 0.00011 0.00131 0.00177
23 2PZ (I) 0.00042 0.00037 0.00030 0.00089 0.00047
24 2S (O) 0.03640 0.01382 -0.02566 -0.07688 -0.05326
25 2PX (O) 0.01874 0.00896 -0.00666 -0.01767 -0.00498
26 2PY (O) 0.00966 0.00110 -0.00063 -0.02871 -0.01803
27 2PZ (O) 0.00904 0.00411 -0.00371 -0.01109 -0.00440
28 4 C 1S 0.00188 -0.00353 0.49364 -0.49414 -0.49354
29 2S (I) 0.00170 -0.00220 0.04920 -0.05448 -0.05012
30 2PX (I) -0.00071 0.00073 0.00153 -0.00198 -0.00024
31 2PY (I) 0.00018 0.00019 -0.00011 0.00131 0.00177
32 2PZ (I) -0.00042 0.00037 0.00030 -0.00089 -0.00047
33 2S (O) -0.03640 0.01382 -0.02566 0.07688 0.05326
34 2PX (O) -0.01874 0.00896 -0.00666 0.01767 0.00498
35 2PY (O) 0.00966 -0.00110 0.00063 -0.02871 -0.01803
36 2PZ (O) -0.00904 0.00411 -0.00371 0.01109 0.00440
37 5 C 1S -0.00188 -0.00353 -0.49364 -0.49414 0.49354
38 2S (I) -0.00170 -0.00220 -0.04920 -0.05448 0.05012
39 2PX (I) -0.00071 -0.00073 0.00153 0.00198 -0.00024
40 2PY (I) 0.00018 -0.00019 -0.00011 -0.00131 0.00177
41 2PZ (I) 0.00042 0.00037 -0.00030 -0.00089 0.00047
42 2S (O) 0.03640 0.01382 0.02566 0.07688 -0.05326
43 2PX (O) -0.01874 -0.00896 -0.00666 -0.01767 0.00498
44 2PY (O) 0.00966 0.00110 0.00063 0.02871 -0.01803
45 2PZ (O) 0.00904 0.00411 0.00371 0.01109 -0.00440
46 6 C 1S 0.00188 -0.00353 -0.49364 0.49414 -0.49354
47 2S (I) 0.00170 -0.00220 -0.04920 0.05448 -0.05012
48 2PX (I) 0.00071 -0.00073 0.00153 -0.00198 0.00024
49 2PY (I) 0.00018 0.00019 0.00011 -0.00131 0.00177
50 2PZ (I) -0.00042 0.00037 -0.00030 0.00089 -0.00047
51 2S (O) -0.03640 0.01382 0.02566 -0.07688 0.05326
52 2PX (O) 0.01874 -0.00896 -0.00666 0.01767 -0.00498
53 2PY (O) 0.00966 -0.00110 -0.00063 0.02871 -0.01803
54 2PZ (O) -0.00904 0.00411 0.00371 -0.01109 0.00440
55 7 H 1S (I) 0.00020 -0.00193 0.00000 0.00000 -0.00119
56 1S (O) 0.00262 0.00514 0.00000 0.00000 0.00130
57 8 H 1S (I) -0.00020 -0.00193 0.00000 0.00000 0.00119
58 1S (O) -0.00262 0.00514 0.00000 0.00000 -0.00130
59 9 H 1S (I) 0.00029 -0.00020 -0.00181 -0.00184 -0.00118
60 1S (O) 0.00432 0.00219 0.00349 -0.00320 0.00173
61 10 H 1S (I) -0.00029 -0.00020 -0.00181 0.00184 0.00118
62 1S (O) -0.00432 0.00219 0.00349 0.00320 -0.00173
63 11 H 1S (I) 0.00029 -0.00020 0.00181 0.00184 -0.00118
64 1S (O) 0.00432 0.00219 -0.00349 0.00320 0.00173
65 12 H 1S (I) -0.00029 -0.00020 0.00181 -0.00184 0.00118
66 1S (O) -0.00432 0.00219 -0.00349 -0.00320 -0.00173
6 7 8 9 10
(A1) (A1) (B1) (B2) (A1)
EIGENVALUES -- -11.17382 -1.20080 -1.04490 -0.89023 -0.86159
1 1 C 1S 0.00432 -0.11059 0.00000 -0.12556 -0.10364
2 2S (I) -0.00071 0.09890 0.00000 0.09941 0.08994
3 2PX (I) 0.00000 0.00000 -0.09401 0.00000 0.00000
4 2PY (I) 0.00016 0.05417 0.00000 -0.06980 0.03463
5 2PZ (I) -0.00014 -0.03491 0.00000 -0.02037 0.06174
6 2S (O) 0.01062 0.24234 0.00000 0.49219 0.35140
7 2PX (O) 0.00000 0.00000 0.00054 0.00000 0.00000
8 2PY (O) 0.00016 0.04593 0.00000 0.05172 0.03680
9 2PZ (O) -0.00314 -0.05519 0.00000 -0.06193 -0.00656
10 2 C 1S 0.00432 -0.11059 0.00000 0.12556 -0.10364
11 2S (I) -0.00071 0.09890 0.00000 -0.09941 0.08994
12 2PX (I) 0.00000 0.00000 -0.09401 0.00000 0.00000
13 2PY (I) -0.00016 -0.05417 0.00000 -0.06980 -0.03463
14 2PZ (I) -0.00014 -0.03491 0.00000 0.02037 0.06174
15 2S (O) 0.01062 0.24234 0.00000 -0.49219 0.35140
16 2PX (O) 0.00000 0.00000 0.00054 0.00000 0.00000
17 2PY (O) -0.00016 -0.04593 0.00000 0.05172 -0.03680
18 2PZ (O) -0.00314 -0.05519 0.00000 0.06193 -0.00656
19 3 C 1S 0.49327 -0.08418 -0.11859 -0.06655 0.07701
20 2S (I) 0.04572 0.09796 0.12107 0.07142 -0.07984
21 2PX (I) -0.00016 0.04272 0.00264 0.03645 0.07137
22 2PY (I) -0.00070 0.05831 0.08865 -0.06382 -0.06580
23 2PZ (I) 0.00034 0.02118 0.01013 0.01929 0.05925
24 2S (O) -0.02016 0.11747 0.26068 0.14081 -0.22976
25 2PX (O) -0.00154 -0.00434 0.03332 -0.01783 0.00731
26 2PY (O) 0.00114 0.01246 0.03861 -0.02482 -0.02311
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(B1) (B2) (A2) (A1) (A1)
EIGENVALUES -- -0.53542 -0.48931 -0.44114 -0.43874 -0.36417
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(B1) (B2) (A2) (A1) (B2)
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(A1)
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61 10 H 1S (I) -0.00580
62 1S (O) -0.62258
63 11 H 1S (I) -0.00580
64 1S (O) -0.62258
65 12 H 1S (I) -0.00580
66 1S (O) -0.62258
DENSITY MATRIX.
1 2 3 4 5
1 1 C 1S 2.04818
2 2S (I) 0.13619 0.09181
3 2PX (I) 0.00000 0.00000 0.26873
4 2PY (I) 0.00234 -0.01020 0.00000 0.26433
5 2PZ (I) -0.00677 0.01181 0.00000 -0.01706 0.27364
6 2S (O) -0.54129 0.23362 0.00000 0.03878 -0.00710
7 2PX (O) 0.00000 0.00000 0.18550 0.00000 0.00000
8 2PY (O) -0.09382 0.01390 0.00000 0.24890 -0.04025
9 2PZ (O) 0.07821 -0.01200 0.00000 -0.04230 0.26422
10 2 C 1S 0.00148 -0.01538 0.00000 -0.04486 -0.01886
11 2S (I) -0.01538 0.00654 0.00000 0.03192 0.01047
12 2PX (I) 0.00000 0.00000 -0.03114 0.00000 0.00000
13 2PY (I) 0.04486 -0.03192 0.00000 -0.21915 -0.04851
14 2PZ (I) -0.01886 0.01047 0.00000 0.04851 -0.00021
15 2S (O) 0.11527 -0.00592 0.00000 0.20277 0.11989
16 2PX (O) 0.00000 0.00000 -0.04008 0.00000 0.00000
17 2PY (O) -0.02435 -0.00916 0.00000 -0.23168 -0.08221
18 2PZ (O) -0.02247 0.00260 0.00000 0.01302 -0.03403
19 3 C 1S 0.00988 -0.01058 0.04733 0.01384 0.03215
20 2S (I) -0.01902 0.01060 -0.04046 -0.00907 -0.03291
21 2PX (I) -0.04476 0.03740 -0.13849 -0.01577 -0.10707
22 2PY (I) 0.02035 -0.01383 0.05590 -0.00468 0.03412
23 2PZ (I) -0.02459 0.02275 -0.10840 -0.01847 -0.05005
24 2S (O) 0.08182 -0.00252 -0.19382 -0.08809 -0.09310
25 2PX (O) 0.03142 0.01035 -0.15684 -0.04062 -0.07164
26 2PY (O) 0.02194 -0.00224 -0.01036 -0.01614 0.01616
27 2PZ (O) 0.01272 0.00809 -0.10273 -0.03131 -0.06176
28 4 C 1S -0.00752 0.00187 -0.01141 0.01242 -0.00516
29 2S (I) 0.00524 -0.00119 0.01247 -0.00669 0.00653
30 2PX (I) 0.00706 -0.00306 0.00045 -0.01672 0.00603
31 2PY (I) -0.01171 0.01045 -0.02562 0.00675 -0.01778
32 2PZ (I) 0.00625 -0.00308 0.01262 -0.01075 -0.01348
33 2S (O) 0.00513 -0.02344 0.12122 -0.10244 0.02572
34 2PX (O) 0.00103 -0.01153 0.03016 -0.05264 0.01321
35 2PY (O) -0.00625 0.01575 -0.06121 0.01466 -0.02935
36 2PZ (O) 0.00686 -0.00986 0.03805 -0.03282 -0.01856
37 5 C 1S 0.00988 -0.01058 -0.04733 0.01384 0.03215
38 2S (I) -0.01902 0.01060 0.04046 -0.00907 -0.03291
39 2PX (I) 0.04476 -0.03740 -0.13849 0.01577 0.10707
40 2PY (I) 0.02035 -0.01383 -0.05590 -0.00468 0.03412
41 2PZ (I) -0.02459 0.02275 0.10840 -0.01847 -0.05005
42 2S (O) 0.08182 -0.00252 0.19382 -0.08809 -0.09310
43 2PX (O) -0.03142 -0.01035 -0.15684 0.04062 0.07164
44 2PY (O) 0.02194 -0.00224 0.01036 -0.01614 0.01616
45 2PZ (O) 0.01272 0.00809 0.10273 -0.03131 -0.06176
46 6 C 1S -0.00752 0.00187 0.01141 0.01242 -0.00516
47 2S (I) 0.00524 -0.00119 -0.01247 -0.00669 0.00653
48 2PX (I) -0.00706 0.00306 0.00045 0.01672 -0.00603
49 2PY (I) -0.01171 0.01045 0.02562 0.00675 -0.01778
50 2PZ (I) 0.00625 -0.00308 -0.01262 -0.01075 -0.01348
51 2S (O) 0.00513 -0.02344 -0.12122 -0.10244 0.02572
52 2PX (O) -0.00103 0.01153 0.03016 0.05264 -0.01321
53 2PY (O) -0.00625 0.01575 0.06121 0.01466 -0.02935
54 2PZ (O) 0.00686 -0.00986 -0.03805 -0.03282 -0.01856
55 7 H 1S (I) -0.06270 0.06148 0.00000 -0.11003 0.16883
56 1S (O) -0.01673 0.03204 0.00000 -0.08101 0.11960
57 8 H 1S (I) 0.00092 -0.00146 0.00000 -0.02274 -0.01492
58 1S (O) 0.00640 -0.00111 0.00000 -0.02581 -0.01746
59 9 H 1S (I) 0.00831 -0.00857 0.02632 0.01879 0.01939
60 1S (O) 0.01920 -0.00889 0.01360 0.02868 0.02560
61 10 H 1S (I) -0.01136 0.00902 -0.02076 0.01854 -0.00971
62 1S (O) -0.01403 0.00714 -0.02687 0.02870 -0.01367
63 11 H 1S (I) 0.00831 -0.00857 -0.02632 0.01879 0.01939
64 1S (O) 0.01920 -0.00889 -0.01360 0.02868 0.02560
65 12 H 1S (I) -0.01136 0.00902 0.02076 0.01854 -0.00971
66 1S (O) -0.01403 0.00714 0.02687 0.02870 -0.01367
6 7 8 9 10
6 2S (O) 1.15630
7 2PX (O) 0.00000 0.14508
8 2PY (O) 0.21190 0.00000 0.27758
9 2PZ (O) -0.14847 0.00000 -0.08373 0.27669
10 2 C 1S 0.11527 0.00000 0.02435 -0.02247 2.04818
11 2S (I) -0.00592 0.00000 0.00916 0.00260 0.13619
12 2PX (I) 0.00000 -0.04008 0.00000 0.00000 0.00000
13 2PY (I) -0.20277 0.00000 -0.23168 -0.01302 -0.00234
14 2PZ (I) 0.11989 0.00000 0.08221 -0.03403 -0.00677
15 2S (O) -0.23934 0.00000 0.06179 0.10612 -0.54129
16 2PX (O) 0.00000 -0.03029 0.00000 0.00000 0.00000
17 2PY (O) -0.06179 0.00000 -0.21098 -0.05895 0.09382
18 2PZ (O) 0.10612 0.00000 0.05895 -0.05881 0.07821
19 3 C 1S 0.00969 -0.01541 0.00606 0.02093 -0.00752
20 2S (I) 0.03299 -0.01100 0.00475 -0.02994 0.00524
21 2PX (I) 0.16301 -0.09130 0.01009 -0.12287 0.00706
22 2PY (I) -0.11294 0.06139 -0.03552 0.05012 0.01171
23 2PZ (I) 0.07454 -0.09148 -0.01953 -0.05435 0.00625
24 2S (O) -0.08005 -0.08894 -0.06437 -0.06308 0.00513
25 2PX (O) 0.02222 -0.09729 -0.03136 -0.07011 0.00103
26 2PY (O) -0.04413 0.00465 -0.02852 0.02286 0.00625
27 2PZ (O) 0.00189 -0.08700 -0.03990 -0.05485 0.00686
28 4 C 1S 0.05253 -0.01392 0.02553 -0.01790 0.00988
29 2S (I) -0.06139 0.02243 -0.02661 0.01963 -0.01902
30 2PX (I) -0.06792 0.02284 -0.04355 0.01521 -0.04476
31 2PY (I) 0.07373 -0.05173 0.01624 -0.02989 -0.02035
32 2PZ (I) -0.05510 0.00658 -0.03759 -0.00511 -0.02459
33 2S (O) -0.19197 0.10976 -0.13690 0.06854 0.08182
34 2PX (O) -0.07048 0.05028 -0.06114 0.02596 0.03142
35 2PY (O) 0.08132 -0.06289 0.02721 -0.03935 -0.02194
36 2PZ (O) -0.07647 0.02458 -0.05613 -0.00333 0.01272
37 5 C 1S 0.00969 0.01541 0.00606 0.02093 -0.00752
38 2S (I) 0.03299 0.01100 0.00475 -0.02994 0.00524
39 2PX (I) -0.16301 -0.09130 -0.01009 0.12287 -0.00706
40 2PY (I) -0.11294 -0.06139 -0.03552 0.05012 0.01171
41 2PZ (I) 0.07454 0.09148 -0.01953 -0.05435 0.00625
42 2S (O) -0.08005 0.08894 -0.06437 -0.06308 0.00513
43 2PX (O) -0.02222 -0.09729 0.03136 0.07011 -0.00103
44 2PY (O) -0.04413 -0.00465 -0.02852 0.02286 0.00625
45 2PZ (O) 0.00189 0.08700 -0.03990 -0.05485 0.00686
46 6 C 1S 0.05253 0.01392 0.02553 -0.01790 0.00988
47 2S (I) -0.06139 -0.02243 -0.02661 0.01963 -0.01902
48 2PX (I) 0.06792 0.02284 0.04355 -0.01521 0.04476
49 2PY (I) 0.07373 0.05173 0.01624 -0.02989 -0.02035
50 2PZ (I) -0.05510 -0.00658 -0.03759 -0.00511 -0.02459
51 2S (O) -0.19197 -0.10976 -0.13690 0.06854 0.08182
52 2PX (O) 0.07048 0.05028 0.06114 -0.02596 -0.03142
53 2PY (O) 0.08132 0.06289 0.02721 -0.03935 -0.02194
54 2PZ (O) -0.07647 -0.02458 -0.05613 -0.00333 0.01272
55 7 H 1S (I) 0.17724 0.00000 -0.09368 0.15081 0.00092
56 1S (O) 0.07197 0.00000 -0.07476 0.11329 0.00640
57 8 H 1S (I) -0.02320 0.00000 -0.02838 -0.02570 -0.06270
58 1S (O) -0.01033 0.00000 -0.02272 -0.02406 -0.01673
59 9 H 1S (I) -0.02147 0.02754 0.02845 0.02252 -0.01136
60 1S (O) -0.02527 0.01391 0.03024 0.02670 -0.01403
61 10 H 1S (I) 0.05209 -0.02805 0.02979 -0.01446 0.00831
62 1S (O) 0.06368 -0.02967 0.04382 -0.02229 0.01920
63 11 H 1S (I) -0.02147 -0.02754 0.02845 0.02252 -0.01136
64 1S (O) -0.02527 -0.01391 0.03024 0.02670 -0.01403
65 12 H 1S (I) 0.05209 0.02805 0.02979 -0.01446 0.00831
66 1S (O) 0.06368 0.02967 0.04382 -0.02229 0.01920
11 12 13 14 15
11 2S (I) 0.09181
12 2PX (I) 0.00000 0.26873
13 2PY (I) 0.01020 0.00000 0.26433
14 2PZ (I) 0.01181 0.00000 0.01706 0.27364
15 2S (O) 0.23362 0.00000 -0.03878 -0.00710 1.15630
16 2PX (O) 0.00000 0.18550 0.00000 0.00000 0.00000
17 2PY (O) -0.01390 0.00000 0.24890 0.04025 -0.21190
18 2PZ (O) -0.01200 0.00000 0.04230 0.26422 -0.14847
19 3 C 1S 0.00187 -0.01141 -0.01242 -0.00516 0.05253
20 2S (I) -0.00119 0.01247 0.00669 0.00653 -0.06139
21 2PX (I) -0.00306 0.00045 0.01672 0.00603 -0.06792
22 2PY (I) -0.01045 0.02562 0.00675 0.01778 -0.07373
23 2PZ (I) -0.00308 0.01262 0.01075 -0.01348 -0.05510
24 2S (O) -0.02344 0.12122 0.10244 0.02572 -0.19197
25 2PX (O) -0.01153 0.03016 0.05264 0.01321 -0.07048
26 2PY (O) -0.01575 0.06121 0.01466 0.02935 -0.08132
27 2PZ (O) -0.00986 0.03805 0.03282 -0.01856 -0.07647
28 4 C 1S -0.01058 0.04733 -0.01384 0.03215 0.00969
29 2S (I) 0.01060 -0.04046 0.00907 -0.03291 0.03299
30 2PX (I) 0.03740 -0.13849 0.01577 -0.10707 0.16301
31 2PY (I) 0.01383 -0.05590 -0.00468 -0.03412 0.11294
32 2PZ (I) 0.02275 -0.10840 0.01847 -0.05005 0.07454
33 2S (O) -0.00252 -0.19382 0.08809 -0.09310 -0.08005
34 2PX (O) 0.01035 -0.15684 0.04062 -0.07164 0.02222
35 2PY (O) 0.00224 0.01036 -0.01614 -0.01616 0.04413
36 2PZ (O) 0.00809 -0.10273 0.03131 -0.06176 0.00189
37 5 C 1S 0.00187 0.01141 -0.01242 -0.00516 0.05253
38 2S (I) -0.00119 -0.01247 0.00669 0.00653 -0.06139
39 2PX (I) 0.00306 0.00045 -0.01672 -0.00603 0.06792
40 2PY (I) -0.01045 -0.02562 0.00675 0.01778 -0.07373
41 2PZ (I) -0.00308 -0.01262 0.01075 -0.01348 -0.05510
42 2S (O) -0.02344 -0.12122 0.10244 0.02572 -0.19197
43 2PX (O) 0.01153 0.03016 -0.05264 -0.01321 0.07048
44 2PY (O) -0.01575 -0.06121 0.01466 0.02935 -0.08132
45 2PZ (O) -0.00986 -0.03805 0.03282 -0.01856 -0.07647
46 6 C 1S -0.01058 -0.04733 -0.01384 0.03215 0.00969
47 2S (I) 0.01060 0.04046 0.00907 -0.03291 0.03299
48 2PX (I) -0.03740 -0.13849 -0.01577 0.10707 -0.16301
49 2PY (I) 0.01383 0.05590 -0.00468 -0.03412 0.11294
50 2PZ (I) 0.02275 0.10840 0.01847 -0.05005 0.07454
51 2S (O) -0.00252 0.19382 0.08809 -0.09310 -0.08005
52 2PX (O) -0.01035 -0.15684 -0.04062 0.07164 -0.02222
53 2PY (O) 0.00224 -0.01036 -0.01614 -0.01616 0.04413
54 2PZ (O) 0.00809 0.10273 0.03131 -0.06176 0.00189
55 7 H 1S (I) -0.00146 0.00000 0.02274 -0.01492 -0.02320
56 1S (O) -0.00111 0.00000 0.02581 -0.01746 -0.01033
57 8 H 1S (I) 0.06148 0.00000 0.11003 0.16883 0.17724
58 1S (O) 0.03204 0.00000 0.08101 0.11960 0.07197
59 9 H 1S (I) 0.00902 -0.02076 -0.01854 -0.00971 0.05209
60 1S (O) 0.00714 -0.02687 -0.02870 -0.01367 0.06368
61 10 H 1S (I) -0.00857 0.02632 -0.01879 0.01939 -0.02147
62 1S (O) -0.00889 0.01360 -0.02868 0.02560 -0.02527
63 11 H 1S (I) 0.00902 0.02076 -0.01854 -0.00971 0.05209
64 1S (O) 0.00714 0.02687 -0.02870 -0.01367 0.06368
65 12 H 1S (I) -0.00857 -0.02632 -0.01879 0.01939 -0.02147
66 1S (O) -0.00889 -0.01360 -0.02868 0.02560 -0.02527
16 17 18 19 20
16 2PX (O) 0.14508
17 2PY (O) 0.00000 0.27758
18 2PZ (O) 0.00000 0.08373 0.27669
19 3 C 1S -0.01392 -0.02553 -0.01790 2.03989
20 2S (I) 0.02243 0.02661 0.01963 0.10324 0.11818
21 2PX (I) 0.02284 0.04355 0.01521 0.00431 -0.00587
22 2PY (I) 0.05173 0.01624 0.02989 -0.00551 0.01525
23 2PZ (I) 0.00658 0.03759 -0.00511 0.00318 -0.00575
24 2S (O) 0.10976 0.13690 0.06854 -0.41310 0.22350
25 2PX (O) 0.05028 0.06114 0.02596 -0.04187 0.00099
26 2PY (O) 0.06289 0.02721 0.03935 -0.05197 0.00337
27 2PZ (O) 0.02458 0.05613 -0.00333 -0.02942 0.00180
28 4 C 1S -0.01541 -0.00606 0.02093 0.02112 -0.03531
29 2S (I) -0.01100 -0.00475 -0.02994 -0.03531 0.02733
30 2PX (I) -0.09130 -0.01009 -0.12287 0.00875 -0.01022
31 2PY (I) -0.06139 -0.03552 -0.05012 0.08138 -0.08608
32 2PZ (I) -0.09148 0.01953 -0.05435 0.00508 -0.00629
33 2S (O) -0.08894 0.06437 -0.06308 0.06538 0.03387
34 2PX (O) -0.09729 0.03136 -0.07011 0.00994 0.00636
35 2PY (O) -0.00465 -0.02852 -0.02286 -0.02088 -0.03668
36 2PZ (O) -0.08700 0.03990 -0.05485 0.00785 0.00379
37 5 C 1S 0.01392 -0.02553 -0.01790 -0.00536 -0.00796
38 2S (I) -0.02243 0.02661 0.01963 -0.00796 0.00241
39 2PX (I) 0.02284 -0.04355 -0.01521 -0.00570 0.00380
40 2PY (I) -0.05173 0.01624 0.02989 -0.00449 0.00334
41 2PZ (I) -0.00658 0.03759 -0.00511 0.00002 0.00205
42 2S (O) -0.10976 0.13690 0.06854 0.05943 -0.01910
43 2PX (O) 0.05028 -0.06114 -0.02596 -0.04522 0.02151
44 2PY (O) -0.06289 0.02721 0.03935 0.02179 -0.00778
45 2PZ (O) -0.02458 0.05613 -0.00333 0.01096 -0.00016
46 6 C 1S 0.01541 -0.00606 0.02093 0.00206 -0.00059
47 2S (I) 0.01100 -0.00475 -0.02994 -0.00059 0.00199
48 2PX (I) -0.09130 0.01009 0.12287 -0.00503 0.00316
49 2PY (I) 0.06139 -0.03552 -0.05012 0.00226 -0.00314
50 2PZ (I) 0.09148 0.01953 -0.05435 -0.01183 0.01155
51 2S (O) 0.08894 0.06437 -0.06308 -0.04760 0.02156
52 2PX (O) -0.09729 -0.03136 0.07011 0.01159 -0.00323
53 2PY (O) 0.00465 -0.02852 -0.02286 0.01825 -0.00779
54 2PZ (O) 0.08700 0.03990 -0.05485 -0.02329 0.01584
55 7 H 1S (I) 0.00000 0.02838 -0.02570 0.00483 -0.00681
56 1S (O) 0.00000 0.02272 -0.02406 0.00844 -0.00553
57 8 H 1S (I) 0.00000 0.09368 0.15081 -0.00489 0.00508
58 1S (O) 0.00000 0.07476 0.11329 -0.00366 0.00352
59 9 H 1S (I) -0.02805 -0.02979 -0.01446 -0.07071 0.06698
60 1S (O) -0.02967 -0.04382 -0.02229 -0.01969 0.02870
61 10 H 1S (I) 0.02754 -0.02845 0.02252 0.00999 -0.01192
62 1S (O) 0.01391 -0.03024 0.02670 0.02145 -0.01206
63 11 H 1S (I) 0.02805 -0.02979 -0.01446 0.00195 -0.00067
64 1S (O) 0.02967 -0.04382 -0.02229 0.01427 -0.00691
65 12 H 1S (I) -0.02754 -0.02845 0.02252 0.00158 -0.00288
66 1S (O) -0.01391 -0.03024 0.02670 -0.00066 -0.00267
21 22 23 24 25
21 2PX (I) 0.25986
22 2PY (I) 0.00630 0.32699
23 2PZ (I) 0.02765 0.00480 0.23411
24 2S (O) 0.01016 -0.03234 0.01191 0.74651
25 2PX (O) 0.24027 0.03079 -0.00494 0.08129 0.26101
26 2PY (O) 0.03933 0.20333 0.02908 0.01870 0.06009
27 2PZ (O) -0.00047 0.01685 0.24488 0.05826 -0.01945
28 4 C 1S 0.00875 -0.08138 0.00508 0.06538 0.00994
29 2S (I) -0.01022 0.08608 -0.00629 0.03387 0.00636
30 2PX (I) 0.08047 -0.02632 -0.08947 -0.06439 0.06449
31 2PY (I) 0.02632 -0.24524 0.01831 -0.18391 0.00392
32 2PZ (I) -0.08947 -0.01831 0.14936 -0.04601 -0.12860
33 2S (O) -0.06439 0.18391 -0.04601 -0.08287 -0.03115
34 2PX (O) 0.06449 -0.00392 -0.12860 -0.03115 0.06321
35 2PY (O) 0.04146 -0.16332 0.03038 -0.03036 0.03390
36 2PZ (O) -0.12296 -0.00559 0.15543 -0.02585 -0.15767
37 5 C 1S 0.00570 -0.00449 0.00002 0.05943 0.04522
38 2S (I) -0.00380 0.00334 0.00205 -0.01910 -0.02151
39 2PX (I) 0.03301 -0.01306 0.00278 0.07324 0.08053
40 2PY (I) 0.01306 -0.00440 0.00389 0.03575 0.02961
41 2PZ (I) -0.00278 0.00389 -0.01119 -0.00960 -0.01178
42 2S (O) -0.07324 0.03575 -0.00960 -0.15417 -0.11544
43 2PX (O) 0.08053 -0.02961 0.01178 0.11544 0.11108
44 2PY (O) 0.00117 0.00427 -0.01623 -0.03178 0.00413
45 2PZ (O) -0.00148 0.00143 -0.00357 -0.00685 -0.00416
46 6 C 1S 0.00503 -0.00226 -0.01183 -0.04760 -0.01159
47 2S (I) -0.00316 0.00314 0.01155 0.02156 0.00323
48 2PX (I) 0.04233 -0.00883 -0.02262 -0.00167 0.04751
49 2PY (I) -0.00883 0.00291 0.00216 0.00610 -0.00571
50 2PZ (I) 0.02262 -0.00216 0.02408 0.08241 0.04171
51 2S (O) 0.00167 -0.00610 0.08241 0.21359 0.05422
52 2PX (O) 0.04751 -0.00571 -0.04171 -0.05422 0.04201
53 2PY (O) -0.01452 0.01209 -0.00269 -0.05199 -0.02805
54 2PZ (O) 0.03465 -0.01094 0.04138 0.11523 0.05941
55 7 H 1S (I) -0.01878 0.01650 -0.01723 -0.03271 -0.01383
56 1S (O) -0.00972 0.02162 -0.03740 -0.02316 0.00042
57 8 H 1S (I) 0.01625 0.01125 -0.01852 0.03221 0.02790
58 1S (O) 0.02850 0.01977 -0.03065 0.02179 0.03811
59 9 H 1S (I) -0.11623 -0.14370 -0.08328 0.17559 -0.10470
60 1S (O) -0.07666 -0.11001 -0.05643 0.07418 -0.07042
61 10 H 1S (I) 0.01467 -0.03354 0.00674 -0.02782 0.02895
62 1S (O) 0.02162 -0.04652 0.00877 -0.02709 0.02521
63 11 H 1S (I) -0.00299 -0.00124 0.00484 -0.00868 -0.00384
64 1S (O) -0.01351 -0.00026 -0.00212 -0.02187 -0.01052
65 12 H 1S (I) -0.00271 -0.00043 -0.00711 -0.01163 -0.00389
66 1S (O) -0.00883 -0.00523 -0.01081 -0.01397 -0.01337
26 27 28 29 30
26 2PY (O) 0.15002
27 2PZ (O) 0.03820 0.26984
28 4 C 1S 0.02088 0.00785 2.03989
29 2S (I) 0.03668 0.00379 0.10324 0.11818
30 2PX (I) -0.04146 -0.12296 0.00431 -0.00587 0.25986
31 2PY (I) -0.16332 0.00559 0.00551 -0.01525 -0.00630
32 2PZ (I) -0.03038 0.15543 0.00318 -0.00575 0.02765
33 2S (O) 0.03036 -0.02585 -0.41310 0.22350 0.01016
34 2PX (O) -0.03390 -0.15767 -0.04187 0.00099 0.24027
35 2PY (O) -0.09314 0.02780 0.05197 -0.00337 -0.03933
36 2PZ (O) -0.02780 0.17113 -0.02942 0.00180 -0.00047
37 5 C 1S 0.02179 0.01096 0.00206 -0.00059 0.00503
38 2S (I) -0.00778 -0.00016 -0.00059 0.00199 -0.00316
39 2PX (I) -0.00117 0.00148 -0.00503 0.00316 0.04233
40 2PY (I) 0.00427 0.00143 -0.00226 0.00314 0.00883
41 2PZ (I) -0.01623 -0.00357 -0.01183 0.01155 0.02262
42 2S (O) -0.03178 -0.00685 -0.04760 0.02156 0.00167
43 2PX (O) -0.00413 0.00416 0.01159 -0.00323 0.04751
44 2PY (O) -0.00370 -0.02177 -0.01825 0.00779 0.01452
45 2PZ (O) -0.02177 0.00771 -0.02329 0.01584 0.03465
46 6 C 1S -0.01825 -0.02329 -0.00536 -0.00796 0.00570
47 2S (I) 0.00779 0.01584 -0.00796 0.00241 -0.00380
48 2PX (I) -0.01452 -0.03465 -0.00570 0.00380 0.03301
49 2PY (I) 0.01209 0.01094 0.00449 -0.00334 -0.01306
50 2PZ (I) 0.00269 0.04138 0.00002 0.00205 -0.00278
51 2S (O) 0.05199 0.11523 0.05943 -0.01910 -0.07324
52 2PX (O) -0.02805 -0.05941 -0.04522 0.02151 0.08053
53 2PY (O) 0.00050 -0.00144 -0.02179 0.00778 -0.00117
54 2PZ (O) 0.00144 0.06167 0.01096 -0.00016 -0.00148
55 7 H 1S (I) 0.01610 -0.03415 -0.00489 0.00508 0.01625
56 1S (O) 0.01729 -0.04984 -0.00366 0.00352 0.02850
57 8 H 1S (I) 0.01558 -0.01995 0.00483 -0.00681 -0.01878
58 1S (O) 0.02178 -0.03397 0.00844 -0.00553 -0.00972
59 9 H 1S (I) -0.11407 -0.07570 0.00999 -0.01192 0.01467
60 1S (O) -0.08619 -0.05505 0.02145 -0.01206 0.02162
61 10 H 1S (I) -0.02446 0.01655 -0.07071 0.06698 -0.11623
62 1S (O) -0.02791 0.01114 -0.01969 0.02870 -0.07666
63 11 H 1S (I) -0.00463 0.00251 0.00158 -0.00288 -0.00271
64 1S (O) -0.00264 -0.00220 -0.00066 -0.00267 -0.00883
65 12 H 1S (I) 0.00363 -0.00886 0.00195 -0.00067 -0.00299
66 1S (O) -0.00115 -0.01211 0.01427 -0.00691 -0.01351
31 32 33 34 35
31 2PY (I) 0.32699
32 2PZ (I) -0.00480 0.23411
33 2S (O) 0.03234 0.01191 0.74651
34 2PX (O) -0.03079 -0.00494 0.08129 0.26101
35 2PY (O) 0.20333 -0.02908 -0.01870 -0.06009 0.15002
36 2PZ (O) -0.01685 0.24488 0.05826 -0.01945 -0.03820
37 5 C 1S 0.00226 -0.01183 -0.04760 -0.01159 0.01825
38 2S (I) -0.00314 0.01155 0.02156 0.00323 -0.00779
39 2PX (I) 0.00883 -0.02262 -0.00167 0.04751 0.01452
40 2PY (I) 0.00291 -0.00216 -0.00610 0.00571 0.01209
41 2PZ (I) 0.00216 0.02408 0.08241 0.04171 -0.00269
42 2S (O) 0.00610 0.08241 0.21359 0.05422 -0.05199
43 2PX (O) 0.00571 -0.04171 -0.05422 0.04201 0.02805
44 2PY (O) 0.01209 0.00269 0.05199 0.02805 0.00050
45 2PZ (O) 0.01094 0.04138 0.11523 0.05941 -0.00144
46 6 C 1S 0.00449 0.00002 0.05943 0.04522 -0.02179
47 2S (I) -0.00334 0.00205 -0.01910 -0.02151 0.00778
48 2PX (I) 0.01306 0.00278 0.07324 0.08053 0.00117
49 2PY (I) -0.00440 -0.00389 -0.03575 -0.02961 0.00427
50 2PZ (I) -0.00389 -0.01119 -0.00960 -0.01178 0.01623
51 2S (O) -0.03575 -0.00960 -0.15417 -0.11544 0.03178
52 2PX (O) 0.02961 0.01178 0.11544 0.11108 0.00413
53 2PY (O) 0.00427 0.01623 0.03178 -0.00413 -0.00370
54 2PZ (O) -0.00143 -0.00357 -0.00685 -0.00416 0.02177
55 7 H 1S (I) -0.01125 -0.01852 0.03221 0.02790 -0.01558
56 1S (O) -0.01977 -0.03065 0.02179 0.03811 -0.02178
57 8 H 1S (I) -0.01650 -0.01723 -0.03271 -0.01383 -0.01610
58 1S (O) -0.02162 -0.03740 -0.02316 0.00042 -0.01729
59 9 H 1S (I) 0.03354 0.00674 -0.02782 0.02895 0.02446
60 1S (O) 0.04652 0.00877 -0.02709 0.02521 0.02791
61 10 H 1S (I) 0.14370 -0.08328 0.17559 -0.10470 0.11407
62 1S (O) 0.11001 -0.05643 0.07418 -0.07042 0.08619
63 11 H 1S (I) 0.00043 -0.00711 -0.01163 -0.00389 -0.00363
64 1S (O) 0.00523 -0.01081 -0.01397 -0.01337 0.00115
65 12 H 1S (I) 0.00124 0.00484 -0.00868 -0.00384 0.00463
66 1S (O) 0.00026 -0.00212 -0.02187 -0.01052 0.00264
36 37 38 39 40
36 2PZ (O) 0.26984
37 5 C 1S -0.02329 2.03989
38 2S (I) 0.01584 0.10324 0.11818
39 2PX (I) -0.03465 -0.00431 0.00587 0.25986
40 2PY (I) -0.01094 -0.00551 0.01525 -0.00630 0.32699
41 2PZ (I) 0.04138 0.00318 -0.00575 -0.02765 0.00480
42 2S (O) 0.11523 -0.41310 0.22350 -0.01016 -0.03234
43 2PX (O) -0.05941 0.04187 -0.00099 0.24027 -0.03079
44 2PY (O) 0.00144 -0.05197 0.00337 -0.03933 0.20333
45 2PZ (O) 0.06167 -0.02942 0.00180 0.00047 0.01685
46 6 C 1S 0.01096 0.02112 -0.03531 -0.00875 -0.08138
47 2S (I) -0.00016 -0.03531 0.02733 0.01022 0.08608
48 2PX (I) 0.00148 -0.00875 0.01022 0.08047 0.02632
49 2PY (I) -0.00143 0.08138 -0.08608 -0.02632 -0.24524
50 2PZ (I) -0.00357 0.00508 -0.00629 0.08947 -0.01831
51 2S (O) -0.00685 0.06538 0.03387 0.06439 0.18391
52 2PX (O) 0.00416 -0.00994 -0.00636 0.06449 0.00392
53 2PY (O) 0.02177 -0.02088 -0.03668 -0.04146 -0.16332
54 2PZ (O) 0.00771 0.00785 0.00379 0.12296 -0.00559
55 7 H 1S (I) -0.01995 0.00483 -0.00681 0.01878 0.01650
56 1S (O) -0.03397 0.00844 -0.00553 0.00972 0.02162
57 8 H 1S (I) -0.03415 -0.00489 0.00508 -0.01625 0.01125
58 1S (O) -0.04984 -0.00366 0.00352 -0.02850 0.01977
59 9 H 1S (I) 0.01655 0.00195 -0.00067 0.00299 -0.00124
60 1S (O) 0.01114 0.01427 -0.00691 0.01351 -0.00026
61 10 H 1S (I) -0.07570 0.00158 -0.00288 0.00271 -0.00043
62 1S (O) -0.05505 -0.00066 -0.00267 0.00883 -0.00523
63 11 H 1S (I) -0.00886 -0.07071 0.06698 0.11623 -0.14370
64 1S (O) -0.01211 -0.01969 0.02870 0.07666 -0.11001
65 12 H 1S (I) 0.00251 0.00999 -0.01192 -0.01467 -0.03354
66 1S (O) -0.00220 0.02145 -0.01206 -0.02162 -0.04652
41 42 43 44 45
41 2PZ (I) 0.23411
42 2S (O) 0.01191 0.74651
43 2PX (O) 0.00494 -0.08129 0.26101
44 2PY (O) 0.02908 0.01870 -0.06009 0.15002
45 2PZ (O) 0.24488 0.05826 0.01945 0.03820 0.26984
46 6 C 1S 0.00508 0.06538 -0.00994 0.02088 0.00785
47 2S (I) -0.00629 0.03387 -0.00636 0.03668 0.00379
48 2PX (I) 0.08947 0.06439 0.06449 0.04146 0.12296
49 2PY (I) 0.01831 -0.18391 -0.00392 -0.16332 0.00559
50 2PZ (I) 0.14936 -0.04601 0.12860 -0.03038 0.15543
51 2S (O) -0.04601 -0.08287 0.03115 0.03036 -0.02585
52 2PX (O) 0.12860 0.03115 0.06321 0.03390 0.15767
53 2PY (O) 0.03038 -0.03036 -0.03390 -0.09314 0.02780
54 2PZ (O) 0.15543 -0.02585 0.15767 -0.02780 0.17113
55 7 H 1S (I) -0.01723 -0.03271 0.01383 0.01610 -0.03415
56 1S (O) -0.03740 -0.02316 -0.00042 0.01729 -0.04984
57 8 H 1S (I) -0.01852 0.03221 -0.02790 0.01558 -0.01995
58 1S (O) -0.03065 0.02179 -0.03811 0.02178 -0.03397
59 9 H 1S (I) 0.00484 -0.00868 0.00384 -0.00463 0.00251
60 1S (O) -0.00212 -0.02187 0.01052 -0.00264 -0.00220
61 10 H 1S (I) -0.00711 -0.01163 0.00389 0.00363 -0.00886
62 1S (O) -0.01081 -0.01397 0.01337 -0.00115 -0.01211
63 11 H 1S (I) -0.08328 0.17559 0.10470 -0.11407 -0.07570
64 1S (O) -0.05643 0.07418 0.07042 -0.08619 -0.05505
65 12 H 1S (I) 0.00674 -0.02782 -0.02895 -0.02446 0.01655
66 1S (O) 0.00877 -0.02709 -0.02521 -0.02791 0.01114
46 47 48 49 50
46 6 C 1S 2.03989
47 2S (I) 0.10324 0.11818
48 2PX (I) -0.00431 0.00587 0.25986
49 2PY (I) 0.00551 -0.01525 0.00630 0.32699
50 2PZ (I) 0.00318 -0.00575 -0.02765 -0.00480 0.23411
51 2S (O) -0.41310 0.22350 -0.01016 0.03234 0.01191
52 2PX (O) 0.04187 -0.00099 0.24027 0.03079 0.00494
53 2PY (O) 0.05197 -0.00337 0.03933 0.20333 -0.02908
54 2PZ (O) -0.02942 0.00180 0.00047 -0.01685 0.24488
55 7 H 1S (I) -0.00489 0.00508 -0.01625 -0.01125 -0.01852
56 1S (O) -0.00366 0.00352 -0.02850 -0.01977 -0.03065
57 8 H 1S (I) 0.00483 -0.00681 0.01878 -0.01650 -0.01723
58 1S (O) 0.00844 -0.00553 0.00972 -0.02162 -0.03740
59 9 H 1S (I) 0.00158 -0.00288 0.00271 0.00043 -0.00711
60 1S (O) -0.00066 -0.00267 0.00883 0.00523 -0.01081
61 10 H 1S (I) 0.00195 -0.00067 0.00299 0.00124 0.00484
62 1S (O) 0.01427 -0.00691 0.01351 0.00026 -0.00212
63 11 H 1S (I) 0.00999 -0.01192 -0.01467 0.03354 0.00674
64 1S (O) 0.02145 -0.01206 -0.02162 0.04652 0.00877
65 12 H 1S (I) -0.07071 0.06698 0.11623 0.14370 -0.08328
66 1S (O) -0.01969 0.02870 0.07666 0.11001 -0.05643
51 52 53 54 55
51 2S (O) 0.74651
52 2PX (O) -0.08129 0.26101
53 2PY (O) -0.01870 0.06009 0.15002
54 2PZ (O) 0.05826 0.01945 -0.03820 0.26984
55 7 H 1S (I) 0.03221 -0.02790 -0.01558 -0.01995 0.18248
56 1S (O) 0.02179 -0.03811 -0.02178 -0.03397 0.12481
57 8 H 1S (I) -0.03271 0.01383 -0.01610 -0.03415 -0.00467
58 1S (O) -0.02316 -0.00042 -0.01729 -0.04984 0.00012
59 9 H 1S (I) -0.01163 0.00389 -0.00363 -0.00886 -0.00439
60 1S (O) -0.01397 0.01337 0.00115 -0.01211 -0.00472
61 10 H 1S (I) -0.00868 0.00384 0.00463 0.00251 -0.00853
62 1S (O) -0.02187 0.01052 0.00264 -0.00220 -0.01455
63 11 H 1S (I) -0.02782 -0.02895 0.02446 0.01655 -0.00439
64 1S (O) -0.02709 -0.02521 0.02791 0.01114 -0.00472
65 12 H 1S (I) 0.17559 0.10470 0.11407 -0.07570 -0.00853
66 1S (O) 0.07418 0.07042 0.08619 -0.05505 -0.01455
56 57 58 59 60
56 1S (O) 0.09440
57 8 H 1S (I) 0.00012 0.18248
58 1S (O) 0.00867 0.12481 0.09440
59 9 H 1S (I) -0.00267 -0.00853 -0.01454 0.18570
60 1S (O) -0.00283 -0.01455 -0.01702 0.12003 0.08355
61 10 H 1S (I) -0.01454 -0.00439 -0.00267 -0.00897 -0.00373
62 1S (O) -0.01702 -0.00472 -0.00283 -0.00373 0.00166
63 11 H 1S (I) -0.00267 -0.00853 -0.01454 0.00052 0.00155
64 1S (O) -0.00283 -0.01455 -0.01702 0.00155 0.00464
65 12 H 1S (I) -0.01454 -0.00439 -0.00267 0.00385 0.00861
66 1S (O) -0.01702 -0.00472 -0.00283 0.00861 0.00984
61 62 63 64 65
61 10 H 1S (I) 0.18570
62 1S (O) 0.12003 0.08355
63 11 H 1S (I) 0.00385 0.00861 0.18570
64 1S (O) 0.00861 0.00984 0.12003 0.08355
65 12 H 1S (I) 0.00052 0.00155 -0.00897 -0.00373 0.18570
66 1S (O) 0.00155 0.00464 -0.00373 0.00166 0.12003
66
66 1S (O) 0.08355
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.04818
2 2S (I) 0.02607 0.09181
3 2PX (I) 0.00000 0.00000 0.26873
4 2PY (I) 0.00000 0.00000 0.00000 0.26433
5 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.27364
6 2S (O) -0.09760 0.17787 0.00000 0.00000 0.00000
7 2PX (O) 0.00000 0.00000 0.09812 0.00000 0.00000
8 2PY (O) 0.00000 0.00000 0.00000 0.13166 0.00000
9 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.13976
10 2 C 1S 0.00000 -0.00002 0.00000 -0.00016 0.00000
11 2S (I) -0.00002 0.00028 0.00000 0.00259 0.00000
12 2PX (I) 0.00000 0.00000 -0.00071 0.00000 0.00000
13 2PY (I) -0.00016 0.00259 0.00000 0.03065 0.00000
14 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000
15 2S (O) 0.00368 -0.00112 0.00000 0.03407 0.00000
16 2PX (O) 0.00000 0.00000 -0.00504 0.00000 0.00000
17 2PY (O) 0.00202 0.00363 0.00000 0.05447 0.00000
18 2PZ (O) 0.00000 0.00000 0.00000 0.00000 -0.00428
19 3 C 1S 0.00000 -0.00002 -0.00020 0.00001 -0.00009
20 2S (I) -0.00003 0.00056 0.00332 -0.00008 0.00174
21 2PX (I) -0.00019 0.00306 0.01465 -0.00022 0.00930
22 2PY (I) -0.00001 0.00012 0.00079 -0.00013 0.00031
23 2PZ (I) -0.00007 0.00120 0.00941 -0.00017 0.00137
24 2S (O) 0.00292 -0.00052 0.02891 -0.00138 0.00897
25 2PX (O) 0.00235 0.00363 0.01904 -0.00110 0.01200
26 2PY (O) -0.00017 0.00008 -0.00028 -0.00218 0.00028
27 2PZ (O) 0.00062 0.00183 0.01721 -0.00055 -0.00184
28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
29 2S (I) 0.00000 0.00000 -0.00006 -0.00003 -0.00002
30 2PX (I) 0.00000 -0.00001 0.00000 -0.00013 -0.00003
31 2PY (I) 0.00000 -0.00005 -0.00020 -0.00005 -0.00009
32 2PZ (I) 0.00000 -0.00001 -0.00006 -0.00005 0.00002
33 2S (O) 0.00004 -0.00153 -0.00550 -0.00525 -0.00075
34 2PX (O) 0.00002 -0.00128 -0.00111 -0.00469 -0.00067
35 2PY (O) 0.00013 -0.00197 -0.00545 -0.00086 -0.00169
36 2PZ (O) 0.00008 -0.00070 -0.00194 -0.00189 -0.00017
37 5 C 1S 0.00000 -0.00002 -0.00020 0.00001 -0.00009
38 2S (I) -0.00003 0.00056 0.00332 -0.00008 0.00174
39 2PX (I) -0.00019 0.00306 0.01465 -0.00022 0.00930
40 2PY (I) -0.00001 0.00012 0.00079 -0.00013 0.00031
41 2PZ (I) -0.00007 0.00120 0.00941 -0.00017 0.00137
42 2S (O) 0.00292 -0.00052 0.02891 -0.00138 0.00897
43 2PX (O) 0.00235 0.00363 0.01904 -0.00110 0.01200
44 2PY (O) -0.00017 0.00008 -0.00028 -0.00218 0.00028
45 2PZ (O) 0.00062 0.00183 0.01721 -0.00055 -0.00184
46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
47 2S (I) 0.00000 0.00000 -0.00006 -0.00003 -0.00002
48 2PX (I) 0.00000 -0.00001 0.00000 -0.00013 -0.00003
49 2PY (I) 0.00000 -0.00005 -0.00020 -0.00005 -0.00009
50 2PZ (I) 0.00000 -0.00001 -0.00006 -0.00005 0.00002
51 2S (O) 0.00004 -0.00153 -0.00550 -0.00525 -0.00075
52 2PX (O) 0.00002 -0.00128 -0.00111 -0.00469 -0.00067
53 2PY (O) 0.00013 -0.00197 -0.00545 -0.00086 -0.00169
54 2PZ (O) 0.00008 -0.00070 -0.00194 -0.00189 -0.00017
55 7 H 1S (I) -0.00129 0.01250 0.00000 0.01809 0.04312
56 1S (O) -0.00138 0.01307 0.00000 0.01034 0.02370
57 8 H 1S (I) 0.00000 0.00000 0.00000 -0.00002 -0.00001
58 1S (O) 0.00003 -0.00005 0.00000 -0.00118 -0.00033
59 9 H 1S (I) 0.00000 0.00000 -0.00002 0.00000 -0.00001
60 1S (O) 0.00009 -0.00034 -0.00051 -0.00033 -0.00064
61 10 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00000
62 1S (O) 0.00000 0.00003 0.00009 0.00011 0.00003
63 11 H 1S (I) 0.00000 0.00000 -0.00002 0.00000 -0.00001
64 1S (O) 0.00009 -0.00034 -0.00051 -0.00033 -0.00064
65 12 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00000
66 1S (O) 0.00000 0.00003 0.00009 0.00011 0.00003
6 7 8 9 10
6 2S (O) 1.15630
7 2PX (O) 0.00000 0.14508
8 2PY (O) 0.00000 0.00000 0.27758
9 2PZ (O) 0.00000 0.00000 0.00000 0.27669
10 2 C 1S 0.00368 0.00000 0.00202 0.00000 2.04818
11 2S (I) -0.00112 0.00000 0.00363 0.00000 0.02607
12 2PX (I) 0.00000 -0.00504 0.00000 0.00000 0.00000
13 2PY (I) 0.03407 0.00000 0.05447 0.00000 0.00000
14 2PZ (I) 0.00000 0.00000 0.00000 -0.00428 0.00000
15 2S (O) -0.09808 0.00000 0.03382 0.00000 -0.09760
16 2PX (O) 0.00000 -0.01241 0.00000 0.00000 0.00000
17 2PY (O) 0.03382 0.00000 0.06780 0.00000 0.00000
18 2PZ (O) 0.00000 0.00000 0.00000 -0.02410 0.00000
19 3 C 1S 0.00035 0.00115 0.00005 -0.00101 0.00000
20 2S (I) 0.00686 0.00386 0.00017 0.00678 0.00000
21 2PX (I) 0.02431 0.01109 0.00027 0.02058 0.00000
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52 2PX (O) 0.00000 0.00000 0.00000 0.01267 0.00000
53 2PY (O) 0.00000 0.00246 0.01856 0.00000 0.03142
54 2PZ (O) 0.00074 0.00000 0.00000 0.00000 0.00000
55 7 H 1S (I) -0.00020 0.00000 0.00000 -0.00002 -0.00001
56 1S (O) -0.00238 0.00005 -0.00028 -0.00032 -0.00039
57 8 H 1S (I) -0.00277 0.00000 0.00000 0.00000 0.00000
58 1S (O) -0.01203 0.00000 0.00003 0.00013 0.00015
59 9 H 1S (I) -0.00043 0.00000 0.00000 0.00000 0.00000
60 1S (O) -0.00079 0.00000 -0.00002 -0.00005 0.00000
61 10 H 1S (I) 0.01623 0.00000 0.00000 0.00000 0.00000
62 1S (O) 0.01366 0.00000 0.00000 0.00000 0.00000
63 11 H 1S (I) 0.00000 -0.00152 0.01392 0.02126 0.03046
64 1S (O) 0.00003 -0.00164 0.01180 0.01071 0.01781
65 12 H 1S (I) 0.00000 0.00000 -0.00001 -0.00001 -0.00009
66 1S (O) 0.00002 0.00017 -0.00073 -0.00042 -0.00295
41 42 43 44 45
41 2PZ (I) 0.23411
42 2S (O) 0.00000 0.74651
43 2PX (O) 0.00000 0.00000 0.26101
44 2PY (O) 0.00000 0.00000 0.00000 0.15002
45 2PZ (O) 0.12953 0.00000 0.00000 0.00000 0.26984
46 6 C 1S 0.00000 0.00358 0.00000 0.00246 0.00000
47 2S (I) 0.00000 0.00992 0.00000 0.01856 0.00000
48 2PX (I) 0.00000 0.00000 0.01267 0.00000 0.00000
49 2PY (I) 0.00000 0.04007 0.00000 0.03142 0.00000
50 2PZ (I) 0.01040 0.00000 0.00000 0.00000 0.03053
51 2S (O) 0.00000 -0.04480 0.00000 0.01821 0.00000
52 2PX (O) 0.00000 0.00000 0.03417 0.00000 0.00000
53 2PY (O) 0.00000 0.01821 0.00000 0.01159 0.00000
54 2PZ (O) 0.03053 0.00000 0.00000 0.00000 0.09252
55 7 H 1S (I) -0.00002 -0.00112 -0.00083 -0.00054 -0.00277
56 1S (O) -0.00165 -0.00398 0.00008 -0.00172 -0.01203
57 8 H 1S (I) 0.00000 0.00014 0.00021 0.00019 -0.00020
58 1S (O) -0.00019 0.00108 0.00198 0.00179 -0.00238
59 9 H 1S (I) 0.00000 -0.00001 -0.00002 0.00001 0.00000
60 1S (O) 0.00000 -0.00051 -0.00064 0.00004 0.00002
61 10 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00000
62 1S (O) 0.00000 -0.00009 -0.00023 -0.00001 0.00003
63 11 H 1S (I) 0.01089 0.06110 0.03141 0.03965 0.01623
64 1S (O) 0.00563 0.05041 0.02446 0.03468 0.01366
65 12 H 1S (I) 0.00000 -0.00118 -0.00105 -0.00290 -0.00043
66 1S (O) -0.00012 -0.00527 -0.00251 -0.00903 -0.00079
46 47 48 49 50
46 6 C 1S 2.03989
47 2S (I) 0.01976 0.11818
48 2PX (I) 0.00000 0.00000 0.25986
49 2PY (I) 0.00000 0.00000 0.00000 0.32699
50 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.23411
51 2S (O) -0.07449 0.17016 0.00000 0.00000 0.00000
52 2PX (O) 0.00000 0.00000 0.12709 0.00000 0.00000
53 2PY (O) 0.00000 0.00000 0.00000 0.10755 0.00000
54 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.12953
55 7 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00000
56 1S (O) 0.00000 0.00003 0.00013 0.00015 -0.00019
57 8 H 1S (I) 0.00000 0.00000 -0.00002 -0.00001 -0.00002
58 1S (O) 0.00005 -0.00028 -0.00032 -0.00039 -0.00165
59 9 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00000
60 1S (O) 0.00000 0.00000 0.00000 0.00000 0.00000
61 10 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00000
62 1S (O) 0.00000 -0.00002 -0.00005 0.00000 0.00000
63 11 H 1S (I) 0.00000 -0.00001 -0.00001 -0.00009 0.00000
64 1S (O) 0.00017 -0.00073 -0.00042 -0.00295 -0.00012
65 12 H 1S (I) -0.00152 0.01392 0.02126 0.03046 0.01089
66 1S (O) -0.00164 0.01180 0.01071 0.01781 0.00563
51 52 53 54 55
51 2S (O) 0.74651
52 2PX (O) 0.00000 0.26101
53 2PY (O) 0.00000 0.00000 0.15002
54 2PZ (O) 0.00000 0.00000 0.00000 0.26984
55 7 H 1S (I) 0.00014 0.00021 0.00019 -0.00020 0.18248
56 1S (O) 0.00108 0.00198 0.00179 -0.00238 0.08061
57 8 H 1S (I) -0.00112 -0.00083 -0.00054 -0.00277 0.00000
58 1S (O) -0.00398 0.00008 -0.00172 -0.01203 0.00000
59 9 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00000
60 1S (O) -0.00009 -0.00023 -0.00001 0.00003 -0.00003
61 10 H 1S (I) -0.00001 -0.00002 0.00001 0.00000 0.00000
62 1S (O) -0.00051 -0.00064 0.00004 0.00002 0.00000
63 11 H 1S (I) -0.00118 -0.00105 -0.00290 -0.00043 0.00000
64 1S (O) -0.00527 -0.00251 -0.00903 -0.00079 -0.00003
65 12 H 1S (I) 0.06110 0.03141 0.03965 0.01623 0.00000
66 1S (O) 0.05041 0.02446 0.03468 0.01366 0.00000
56 57 58 59 60
56 1S (O) 0.09440
57 8 H 1S (I) 0.00000 0.18248
58 1S (O) 0.00072 0.08061 0.09440
59 9 H 1S (I) -0.00002 0.00000 0.00000 0.18570
60 1S (O) -0.00018 0.00000 -0.00008 0.07752 0.08355
61 10 H 1S (I) 0.00000 0.00000 -0.00002 0.00000 -0.00004
62 1S (O) -0.00008 -0.00003 -0.00018 -0.00004 0.00013
63 11 H 1S (I) -0.00002 0.00000 0.00000 0.00000 0.00000
64 1S (O) -0.00018 0.00000 -0.00008 0.00000 0.00004
65 12 H 1S (I) 0.00000 0.00000 -0.00002 0.00000 0.00000
66 1S (O) -0.00008 -0.00003 -0.00018 0.00000 0.00001
61 62 63 64 65
61 10 H 1S (I) 0.18570
62 1S (O) 0.07752 0.08355
63 11 H 1S (I) 0.00000 0.00000 0.18570
64 1S (O) 0.00000 0.00001 0.07752 0.08355
65 12 H 1S (I) 0.00000 0.00000 0.00000 -0.00004 0.18570
66 1S (O) 0.00000 0.00004 -0.00004 0.00013 0.07752
66
66 1S (O) 0.08355
Gross orbital populations:
1
1 1 C 1S 1.99109
2 2S (I) 0.33477
3 2PX (I) 0.51731
4 2PY (I) 0.50689
5 2PZ (I) 0.53165
6 2S (O) 1.15186
7 2PX (O) 0.32974
8 2PY (O) 0.41808
9 2PZ (O) 0.55872
10 2 C 1S 1.99109
11 2S (I) 0.33477
12 2PX (I) 0.51731
13 2PY (I) 0.50689
14 2PZ (I) 0.53165
15 2S (O) 1.15186
16 2PX (O) 0.32974
17 2PY (O) 0.41808
18 2PZ (O) 0.55872
19 3 C 1S 1.98843
20 2S (I) 0.39151
21 2PX (I) 0.50101
22 2PY (I) 0.62385
23 2PZ (I) 0.44728
24 2S (O) 0.88899
25 2PX (O) 0.44585
26 2PY (O) 0.33983
27 2PZ (O) 0.54088
28 4 C 1S 1.98843
29 2S (I) 0.39151
30 2PX (I) 0.50101
31 2PY (I) 0.62385
32 2PZ (I) 0.44728
33 2S (O) 0.88899
34 2PX (O) 0.44585
35 2PY (O) 0.33983
36 2PZ (O) 0.54088
37 5 C 1S 1.98843
38 2S (I) 0.39151
39 2PX (I) 0.50101
40 2PY (I) 0.62385
41 2PZ (I) 0.44728
42 2S (O) 0.88899
43 2PX (O) 0.44585
44 2PY (O) 0.33983
45 2PZ (O) 0.54088
46 6 C 1S 1.98843
47 2S (I) 0.39151
48 2PX (I) 0.50101
49 2PY (I) 0.62385
50 2PZ (I) 0.44728
51 2S (O) 0.88899
52 2PX (O) 0.44585
53 2PY (O) 0.33983
54 2PZ (O) 0.54088
55 7 H 1S (I) 0.47243
56 1S (O) 0.30215
57 8 H 1S (I) 0.47243
58 1S (O) 0.30215
59 9 H 1S (I) 0.47732
60 1S (O) 0.29771
61 10 H 1S (I) 0.47732
62 1S (O) 0.29771
63 11 H 1S (I) 0.47732
64 1S (O) 0.29771
65 12 H 1S (I) 0.47732
66 1S (O) 0.29771
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.754109 0.210755 0.297299 -0.289308 0.297299 -0.289308
2 C 0.210755 5.754109 -0.289308 0.297299 -0.289308 0.297299
3 C 0.297299 -0.289308 5.365645 0.545881 -0.121594 0.030212
4 C -0.289308 0.297299 0.545881 5.365645 0.030212 -0.121594
5 C 0.297299 -0.289308 -0.121594 0.030212 5.365645 0.545881
6 C -0.289308 0.297299 0.030212 -0.121594 0.545881 5.365645
7 H 0.397416 -0.015784 -0.025547 0.002923 -0.025547 0.002923
8 H -0.015784 0.397416 0.002923 -0.025547 0.002923 -0.025547
9 H -0.018683 0.007505 0.390946 -0.027323 -0.001188 -0.000319
10 H 0.007505 -0.018683 -0.027323 0.390946 -0.000319 -0.001188
11 H -0.018683 0.007505 -0.001188 -0.000319 0.390946 -0.027323
12 H 0.007505 -0.018683 -0.000319 -0.001188 -0.027323 0.390946
7 8 9 10 11 12
1 C 0.397416 -0.015784 -0.018683 0.007505 -0.018683 0.007505
2 C -0.015784 0.397416 0.007505 -0.018683 0.007505 -0.018683
3 C -0.025547 0.002923 0.390946 -0.027323 -0.001188 -0.000319
4 C 0.002923 -0.025547 -0.027323 0.390946 -0.000319 -0.001188
5 C -0.025547 0.002923 -0.001188 -0.000319 0.390946 -0.027323
6 C 0.002923 -0.025547 -0.000319 -0.001188 -0.027323 0.390946
7 H 0.438099 0.000719 -0.000224 -0.000088 -0.000224 -0.000088
8 H 0.000719 0.438099 -0.000088 -0.000224 -0.000088 -0.000224
9 H -0.000224 -0.000088 0.424298 0.000057 0.000037 0.000006
10 H -0.000088 -0.000224 0.000057 0.424298 0.000006 0.000037
11 H -0.000224 -0.000088 0.000037 0.000006 0.424298 0.000057
12 H -0.000088 -0.000224 0.000006 0.000037 0.000057 0.424298
Total atomic charges:
1
1 C -0.340121
2 C -0.340121
3 C -0.167626
4 C -0.167626
5 C -0.167626
6 C -0.167626
7 H 0.225422
8 H 0.225422
9 H 0.224976
10 H 0.224976
11 H 0.224976
12 H 0.224976
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.114699
2 C -0.114699
3 C 0.057350
4 C 0.057350
5 C 0.057350
6 C 0.057350
7 H 0.000000
8 H 0.000000
9 H 0.000000
10 H 0.000000
11 H 0.000000
12 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): = 424.1863
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -0.0784 Tot= 0.0784
Quadrupole moment (Debye-Ang):
XX= -35.8852 YY= -33.3035 ZZ= -36.7461
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 3.5477 XYY= 0.0000
XXY= 0.0000 XXZ= -7.6198 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.0777 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -313.4414 YYYY= -173.7980 ZZZZ= -93.2283 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -68.3256 XXZZ= -66.9566 YYZZ= -39.6765
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.085376275493D+02 E-N=-9.504405085323D+02 KE= 2.289089500481D+02
Symmetry A1 KE= 7.832422764503D+01
Symmetry A2 KE= 3.717941971383D+01
Symmetry B1 KE= 4.204210569739D+01
Symmetry B2 KE= 7.136319699184D+01
Test job not archived.
1\1\GINC-INDIGO\SP\RHF\3-21G\C6H6\MATZINGE\21-Sep-1992\0\\#N HF/3-21G
POP=REG GUESS=READ SCF=DIRECT TEST\\Dewar-Benzol neutral (State=1-A1 R
HF 3-21G HF=-229.2683094)\\0,1\X\X,1,2.\X,2,1.,1,90.\X,2,1.53909103,1,
122.8550577,3,-90.,0\X,2,1.53909103,1,122.8550577,4,180.,0\C,2,0.79857
548,1,90.,3,180.,0\C,2,0.79857548,1,90.,6,180.,0\C,4,0.66309396,2,90.,
7,180.,0\C,4,0.66309396,2,90.,6,180.,0\C,5,0.66309396,2,90.,7,180.,0\C
,5,0.66309396,2,90.,6,180.,0\H,6,1.07533793,2,122.77644954,1,0.,0\H,7,
1.07533793,2,122.77644954,1,0.,0\H,8,1.0678773,4,133.31128877,2,182.69
267398,0\H,9,1.0678773,4,133.31128877,2,-182.69267398,0\H,10,1.0678773
,5,133.31128877,2,-182.69267398,0\H,11,1.0678773,5,133.31128877,2,182.
69267398,0\\Version=SGI-G92RevC\State=1-A1\HF=-229.2683033\RMSD=1.942e
-06\Dipole=0.,0.,0.0308544\PG=C02V [SGV(C2H2),X(C4H4)]\\@
THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES.
Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds.
File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 0
0Normal termination of Gaussian 92.
real 21.85
user 13.54
sys 4.61
|
