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1Entering Gaussian System, Link 0=/usr/apps/g92/g92
Initial command:
/usr/apps/g92/l1.exe /disk2/tmp/g92-26953.int-inp -scrdir /disk2/tmp
1Entering Link 1 = /usr/apps/g92/l1.exe PID= 26955.
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
9-Oct-1993
*************************************
%Chk=mcscf2
---------------------------------------------------------
#N CAS(5,6)/STO-3G opt guess=read pop=reg scf=direct test
---------------------------------------------------------
1/10=7,29=10000/1,3;
2/12=2/2;
3/25=1/1,2,3;
4/5=1,7=6,17=5,18=6/1,5;
5/5=2/10;
6/28=1/1;
7/29=1/1,2,3,16;
1/10=7/3(1);
99//99;
2//2;
3/25=1/1,2,3;
4/5=5,7=6,16=2,17=5,18=6/1;
5/5=2,23=1,38=4/10;
7//1,2,3,16;
1//3(-5);
3/25=1,39=1/1,3;
6/28=1/1;
99/9=1/99;
------------------------------------------------------------------
Dewarbenzene+. B1-State (CASSCF STO-3G State=2-B1 HF=-227.5424126)
------------------------------------------------------------------
Symbolic Z-matrix:
Charge = 1 Multiplicity = 2
X1
X2 X1 rxx
X3 X1 1. X2 90.
X4 X2 1. X1 90. X3 0. 0
C1 X1 rxc1 X3 acxx X4 180. 0
C2 X2 rxc1 X4 acxx X3 180. 0
C3 X1 rxc3 X2 90. X4 90. 0
C4 X2 rxc3 X1 90. X3 -90. 0
C5 X1 rxc3 X2 90. X4 -90. 0
C6 X2 rxc3 X1 90. X3 90. 0
H1 X1 rh1 X3 ah1 X4 180. 0
H2 X2 rh1 X4 ah1 X3 180. 0
H3 C3 rh3 C1 ah3 C2 -dh3 0
H4 C4 rh3 C2 ah3 C1 dh3 0
H5 C5 rh3 C1 ah3 C2 dh3 0
H6 C6 rh3 C2 ah3 C1 -dh3 0
Variables:
rxx 1.38121
rxc1 0.9761
rxc3 1.17608
rh1 1.98865
rh3 1.09096
ah3 132.5771
dh3 184.02414
acxx 5.65209
ah1 22.17892
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
0Berny optimization.
0Initialization pass.
---------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
---------------------- -----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! rxx 1.3812 estimate D2E/DX2 !
! rxc1 0.9761 estimate D2E/DX2 !
! rxc3 1.1761 estimate D2E/DX2 !
! rh1 1.9886 estimate D2E/DX2 !
! rh3 1.091 estimate D2E/DX2 !
! ah3 132.5771 estimate D2E/DX2 !
! dh3 184.0241 estimate D2E/DX2 !
! acxx 5.6521 estimate D2E/DX2 !
! ah1 22.1789 estimate D2E/DX2 !
------------------------------------------------------------------------
Initial trust radius is 3.000D-01.
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 X
2 X 1 1.381213( 1)
3 X 1 1.000000( 2) 2 90.000( 16)
4 X 2 1.000000( 3) 1 90.000( 17) 3 0.000( 30) 0
5 1 C 1 0.976102( 4) 3 5.652( 18) 4 180.000( 31) 0
6 2 C 2 0.976102( 5) 4 5.652( 19) 3 180.000( 32) 0
7 3 C 1 1.176078( 6) 2 90.000( 20) 4 90.000( 33) 0
8 4 C 2 1.176078( 7) 1 90.000( 21) 3 -90.000( 34) 0
9 5 C 1 1.176078( 8) 2 90.000( 22) 4 -90.000( 35) 0
10 6 C 2 1.176078( 9) 1 90.000( 23) 3 90.000( 36) 0
11 7 H 1 1.988648( 10) 3 22.179( 24) 4 180.000( 37) 0
12 8 H 2 1.988648( 11) 4 22.179( 25) 3 180.000( 38) 0
13 9 H 7 1.090958( 12) 5 132.577( 26) 6 -184.024( 39) 0
14 10 H 8 1.090958( 13) 6 132.577( 27) 5 184.024( 40) 0
15 11 H 9 1.090958( 14) 5 132.577( 28) 6 184.024( 41) 0
16 12 H 10 1.090958( 15) 6 132.577( 29) 5 -184.024( 42) 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 1.381213
3 -1 1.000000 0.000000 0.000000
4 -1 1.000000 0.000000 1.381213
5 6 0.971356 0.000000 -0.096134
6 6 0.971356 0.000000 1.477347
7 6 0.000000 -1.176078 0.000000
8 6 0.000000 -1.176078 1.381213
9 6 0.000000 1.176078 0.000000
10 6 0.000000 1.176078 1.381213
11 1 1.841507 0.000000 -0.750715
12 1 1.841507 0.000000 2.131928
13 1 -0.544678 -1.747022 -0.753351
14 1 -0.544678 -1.747022 2.134564
15 1 -0.544678 1.747022 -0.753351
16 1 -0.544678 1.747022 2.134564
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 X 0.000000
2 X 1.381213 0.000000
3 X 1.000000 1.705213 0.000000
4 X 1.705213 1.000000 1.381213 0.000000
5 C 0.976102 1.768075 0.100310 1.477625 0.000000
6 C 1.768075 0.976102 1.477625 0.100310 1.573481
7 C 1.176078 1.814086 1.543749 2.071451 1.528377
8 C 1.814086 1.176078 2.071451 1.543749 2.123499
9 C 1.176078 1.814086 1.543749 2.071451 1.528377
10 C 1.814086 1.176078 2.071451 1.543749 2.123499
11 H 1.988648 2.817137 1.127699 2.291997 1.088870
12 H 2.817137 1.988648 2.291997 1.127699 2.391949
13 H 1.978964 2.811606 2.450644 3.161405 2.404658
14 H 2.811606 1.978964 3.161405 2.450644 3.213481
15 H 1.978964 2.811606 2.450644 3.161405 2.404658
16 H 2.811606 1.978964 3.161405 2.450644 3.213481
6 7 8 9 10
6 C 0.000000
7 C 2.123499 0.000000
8 C 1.528377 1.381213 0.000000
9 C 2.123499 2.352156 2.727708 0.000000
10 C 1.528377 2.727708 2.352156 1.381213 0.000000
11 H 2.391949 2.310385 3.052773 2.310385 3.052773
12 H 1.088870 3.052773 2.310385 3.052773 2.310385
13 H 3.213481 1.090958 2.275745 3.067365 3.660267
14 H 2.404658 2.275745 1.090958 3.660267 3.067365
15 H 3.213481 3.067365 3.660267 1.090958 2.275745
16 H 2.404658 3.660267 3.067365 2.275745 1.090958
11 12 13 14 15
11 H 0.000000
12 H 2.882642 0.000000
13 H 2.957359 4.131682 0.000000
14 H 4.131682 2.957359 2.887916 0.000000
15 H 2.957359 4.131682 3.494044 4.533035 0.000000
16 H 4.131682 2.957359 4.533035 3.494044 2.887916
16
16 H 0.000000
Interatomic angles:
X2-X1-X3= 90. X1-X2-X4= 90. X2-X1-C5= 95.6521
X3-X1-C5= 5.6521 X1-X2-C6= 95.6521 X4-X2-C6= 5.6521
X2-X1-C7= 90. X3-X1-C7= 90. C5-X1-C7= 90.
X1-X2-C8= 90. X4-X2-C8= 90. C6-X2-C8= 90.
X2-X1-C9= 90. X3-X1-C9= 90. C5-X1-C9= 90.
C7-X1-C9=180. X1-X2-C10= 90. X4-X2-C10= 90.
C6-X2-C10= 90. C8-X2-C10=180. X2-X1-H11=112.1789
X3-X1-H11= 22.1789 C5-X1-H11= 16.5268 C7-X1-H11= 90.
C9-X1-H11= 90. X1-X2-H12=112.1789 X4-X2-H12= 22.1789
C6-X2-H12= 16.5268 C8-X2-H12= 90. C10-X2-H12= 90.
X1-C7-H13=121.5567 X2-C8-H14=121.5567 X1-C9-H15=121.5567
X2-C10-H16=121.5567
STOICHIOMETRY C6H6(1+,2)
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 -0.786741 0.658009
2 6 0.000000 0.786741 0.658009
3 6 -1.176078 -0.690607 -0.313347
4 6 -1.176078 0.690607 -0.313347
5 6 1.176078 -0.690607 -0.313347
6 6 1.176078 0.690607 -0.313347
7 1 0.000000 -1.441321 1.528160
8 1 0.000000 1.441321 1.528160
9 1 -1.747022 -1.443958 -0.858025
10 1 -1.747022 1.443958 -0.858025
11 1 1.747022 -1.443958 -0.858025
12 1 1.747022 1.443958 -0.858025
----------------------------------------------------------
Rotational constants (GHZ): 6.9118033 4.9804243 3.9165669
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: STO-3G (S, S=P, 5D, 7F)
There are 11 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 11 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.014.
Integral buffers will be 262144 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
36 basis functions 108 primitive gaussians
21 alpha electrons 20 beta electrons
nuclear repulsion energy 210.1255188590 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 1.730D-01
DipDrv: MaxL=4.
DipDrv: will hold 34 matrices at once.
Initial guess read from the checkpoint file:
mcscf2.chk
Guess basis functions will be translated to current atomic coordinates.
INITIAL GUESS ORBITAL SYMMETRIES.
OCCUPIED (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1)
(A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1)
(B1)
VIRTUAL (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2)
(B2) (A1) (B2) (A2) (B2)
Alpha deviation from unit magnitude is 4.44D-16 for orbital 13.
Alpha deviation from orthogonality is 4.16D-16 for orbitals 36 15.
Truncation Level= 99999
a= 2 b= 1 c= 3
a=N/2 - s b=2s c=n- (a+b)
no. active orbitals (n) 6
no. active ELECTRONS (N)= 5
BOTTOM WEIGHT= 9 TOP WEIGHT= 26
PRIMARY BASIS FUNCTION= 1 2 3 1 2
2 SYMMETRY TYPE = 0
1 2 4
1 2
3 SYMMETRY TYPE = 0
1 2 3
1 3
4 SYMMETRY TYPE = 0
1 2 5
1 2
5 SYMMETRY TYPE = 0
1 2 4
1 3
6 SYMMETRY TYPE = 0
1 2 3
2 3
7 SYMMETRY TYPE = 0
1 2 3
1 4
8 SYMMETRY TYPE = 0
1 2 6
1 2
9 SYMMETRY TYPE = 0
1 2 5
1 3
10 SYMMETRY TYPE = 0
1 3 4
1 3
11 SYMMETRY TYPE = 0
1 2 4
2 3
12 SYMMETRY TYPE = 0
1 2 4
1 4
13 SYMMETRY TYPE = 0
1 2 3
2 4
14 SYMMETRY TYPE = 0
1 2 3
1 5
15 SYMMETRY TYPE = 0
1 2 6
1 3
16 SYMMETRY TYPE = 0
1 3 5
1 3
17 SYMMETRY TYPE = 0
1 2 5
2 3
18 SYMMETRY TYPE = 0
1 2 5
1 4
19 SYMMETRY TYPE = 0
1 3 4
2 3
20 SYMMETRY TYPE = 0
1 3 4
1 4
21 SYMMETRY TYPE = 0
1 2 4
2 4
22 SYMMETRY TYPE = 0
1 2 4
1 5
23 SYMMETRY TYPE = 0
1 2 3
3 4
24 SYMMETRY TYPE = 0
1 2 3
2 5
25 SYMMETRY TYPE = 0
1 2 3
1 6
26 SYMMETRY TYPE = 0
1 3 6
1 3
27 SYMMETRY TYPE = 0
1 2 6
2 3
28 SYMMETRY TYPE = 0
1 2 6
1 4
29 SYMMETRY TYPE = 0
1 3 5
2 3
30 SYMMETRY TYPE = 0
1 3 5
1 4
31 SYMMETRY TYPE = 0
1 2 5
2 4
32 SYMMETRY TYPE = 0
1 2 5
1 5
33 SYMMETRY TYPE = 0
2 3 4
2 3
34 SYMMETRY TYPE = 0
1 3 4
2 4
35 SYMMETRY TYPE = 0
1 3 4
1 5
36 SYMMETRY TYPE = 0
1 2 4
3 4
37 SYMMETRY TYPE = 0
1 2 4
2 5
38 SYMMETRY TYPE = 0
1 2 4
1 6
39 SYMMETRY TYPE = 0
1 2 3
3 5
40 SYMMETRY TYPE = 0
1 2 3
2 6
41 SYMMETRY TYPE = 0
1 3 6
2 3
42 SYMMETRY TYPE = 0
1 3 6
1 4
43 SYMMETRY TYPE = 0
1 2 6
2 4
44 SYMMETRY TYPE = 0
1 2 6
1 5
45 SYMMETRY TYPE = 0
2 3 5
2 3
46 SYMMETRY TYPE = 0
1 3 5
2 4
47 SYMMETRY TYPE = 0
1 4 5
1 4
48 SYMMETRY TYPE = 0
1 3 5
1 5
49 SYMMETRY TYPE = 0
1 2 5
3 4
50 SYMMETRY TYPE = 0
1 2 5
2 5
51 SYMMETRY TYPE = 0
1 2 5
1 6
52 SYMMETRY TYPE = 0
2 3 4
2 4
53 SYMMETRY TYPE = 0
1 3 4
3 4
54 SYMMETRY TYPE = 0
1 3 4
2 5
55 SYMMETRY TYPE = 0
1 3 4
1 6
56 SYMMETRY TYPE = 0
1 2 4
3 5
57 SYMMETRY TYPE = 0
1 2 4
2 6
58 SYMMETRY TYPE = 0
1 2 3
4 5
59 SYMMETRY TYPE = 0
1 2 3
3 6
60 SYMMETRY TYPE = 0
2 3 6
2 3
61 SYMMETRY TYPE = 0
1 3 6
2 4
62 SYMMETRY TYPE = 0
1 4 6
1 4
63 SYMMETRY TYPE = 0
1 3 6
1 5
64 SYMMETRY TYPE = 0
1 2 6
3 4
65 SYMMETRY TYPE = 0
1 2 6
2 5
66 SYMMETRY TYPE = 0
1 2 6
1 6
67 SYMMETRY TYPE = 0
2 3 5
2 4
68 SYMMETRY TYPE = 0
1 4 5
2 4
69 SYMMETRY TYPE = 0
1 3 5
3 4
70 SYMMETRY TYPE = 0
1 3 5
2 5
71 SYMMETRY TYPE = 0
1 4 5
1 5
72 SYMMETRY TYPE = 0
1 3 5
1 6
73 SYMMETRY TYPE = 0
1 2 5
3 5
74 SYMMETRY TYPE = 0
1 2 5
2 6
75 SYMMETRY TYPE = 0
2 3 4
3 4
76 SYMMETRY TYPE = 0
2 3 4
2 5
77 SYMMETRY TYPE = 0
1 3 4
3 5
78 SYMMETRY TYPE = 0
1 3 4
2 6
79 SYMMETRY TYPE = 0
1 2 4
4 5
80 SYMMETRY TYPE = 0
1 2 4
3 6
81 SYMMETRY TYPE = 0
1 2 3
4 6
82 SYMMETRY TYPE = 0
2 3 6
2 4
83 SYMMETRY TYPE = 0
1 4 6
2 4
84 SYMMETRY TYPE = 0
1 3 6
3 4
85 SYMMETRY TYPE = 0
1 3 6
2 5
86 SYMMETRY TYPE = 0
1 4 6
1 5
87 SYMMETRY TYPE = 0
1 3 6
1 6
88 SYMMETRY TYPE = 0
1 2 6
3 5
89 SYMMETRY TYPE = 0
1 2 6
2 6
90 SYMMETRY TYPE = 0
2 4 5
2 4
91 SYMMETRY TYPE = 0
2 3 5
3 4
92 SYMMETRY TYPE = 0
2 3 5
2 5
93 SYMMETRY TYPE = 0
1 4 5
3 4
94 SYMMETRY TYPE = 0
1 4 5
2 5
95 SYMMETRY TYPE = 0
1 3 5
3 5
96 SYMMETRY TYPE = 0
1 3 5
2 6
97 SYMMETRY TYPE = 0
1 4 5
1 6
98 SYMMETRY TYPE = 0
1 2 5
4 5
99 SYMMETRY TYPE = 0
1 2 5
3 6
100 SYMMETRY TYPE = 0
2 3 4
3 5
101 SYMMETRY TYPE = 0
2 3 4
2 6
102 SYMMETRY TYPE = 0
1 3 4
4 5
103 SYMMETRY TYPE = 0
1 3 4
3 6
104 SYMMETRY TYPE = 0
1 2 4
4 6
105 SYMMETRY TYPE = 0
1 2 3
5 6
106 SYMMETRY TYPE = 0
2 4 6
2 4
107 SYMMETRY TYPE = 0
2 3 6
3 4
108 SYMMETRY TYPE = 0
2 3 6
2 5
109 SYMMETRY TYPE = 0
1 4 6
3 4
110 SYMMETRY TYPE = 0
1 4 6
2 5
111 SYMMETRY TYPE = 0
1 3 6
3 5
112 SYMMETRY TYPE = 0
1 3 6
2 6
113 SYMMETRY TYPE = 0
1 5 6
1 5
114 SYMMETRY TYPE = 0
1 4 6
1 6
115 SYMMETRY TYPE = 0
1 2 6
4 5
116 SYMMETRY TYPE = 0
1 2 6
3 6
117 SYMMETRY TYPE = 0
2 4 5
3 4
118 SYMMETRY TYPE = 0
2 4 5
2 5
119 SYMMETRY TYPE = 0
2 3 5
3 5
120 SYMMETRY TYPE = 0
2 3 5
2 6
121 SYMMETRY TYPE = 0
1 4 5
3 5
122 SYMMETRY TYPE = 0
1 4 5
2 6
123 SYMMETRY TYPE = 0
1 3 5
4 5
124 SYMMETRY TYPE = 0
1 3 5
3 6
125 SYMMETRY TYPE = 0
1 2 5
4 6
126 SYMMETRY TYPE = 0
2 3 4
4 5
127 SYMMETRY TYPE = 0
2 3 4
3 6
128 SYMMETRY TYPE = 0
1 3 4
4 6
129 SYMMETRY TYPE = 0
1 2 4
5 6
130 SYMMETRY TYPE = 0
2 4 6
3 4
131 SYMMETRY TYPE = 0
2 4 6
2 5
132 SYMMETRY TYPE = 0
2 3 6
3 5
133 SYMMETRY TYPE = 0
2 3 6
2 6
134 SYMMETRY TYPE = 0
1 4 6
3 5
135 SYMMETRY TYPE = 0
1 5 6
2 5
136 SYMMETRY TYPE = 0
1 4 6
2 6
137 SYMMETRY TYPE = 0
1 3 6
4 5
138 SYMMETRY TYPE = 0
1 3 6
3 6
139 SYMMETRY TYPE = 0
1 5 6
1 6
140 SYMMETRY TYPE = 0
1 2 6
4 6
141 SYMMETRY TYPE = 0
3 4 5
3 4
142 SYMMETRY TYPE = 0
2 4 5
3 5
143 SYMMETRY TYPE = 0
2 4 5
2 6
144 SYMMETRY TYPE = 0
2 3 5
4 5
145 SYMMETRY TYPE = 0
2 3 5
3 6
146 SYMMETRY TYPE = 0
1 4 5
4 5
147 SYMMETRY TYPE = 0
1 4 5
3 6
148 SYMMETRY TYPE = 0
1 3 5
4 6
149 SYMMETRY TYPE = 0
1 2 5
5 6
150 SYMMETRY TYPE = 0
2 3 4
4 6
151 SYMMETRY TYPE = 0
1 3 4
5 6
152 SYMMETRY TYPE = 0
3 4 6
3 4
153 SYMMETRY TYPE = 0
2 4 6
3 5
154 SYMMETRY TYPE = 0
2 5 6
2 5
155 SYMMETRY TYPE = 0
2 4 6
2 6
156 SYMMETRY TYPE = 0
2 3 6
4 5
157 SYMMETRY TYPE = 0
2 3 6
3 6
158 SYMMETRY TYPE = 0
1 5 6
3 5
159 SYMMETRY TYPE = 0
1 4 6
4 5
160 SYMMETRY TYPE = 0
1 4 6
3 6
161 SYMMETRY TYPE = 0
1 5 6
2 6
162 SYMMETRY TYPE = 0
1 3 6
4 6
163 SYMMETRY TYPE = 0
1 2 6
5 6
164 SYMMETRY TYPE = 0
3 4 5
3 5
165 SYMMETRY TYPE = 0
2 4 5
4 5
166 SYMMETRY TYPE = 0
2 4 5
3 6
167 SYMMETRY TYPE = 0
2 3 5
4 6
168 SYMMETRY TYPE = 0
1 4 5
4 6
169 SYMMETRY TYPE = 0
1 3 5
5 6
170 SYMMETRY TYPE = 0
2 3 4
5 6
171 SYMMETRY TYPE = 0
3 4 6
3 5
172 SYMMETRY TYPE = 0
2 5 6
3 5
173 SYMMETRY TYPE = 0
2 4 6
4 5
174 SYMMETRY TYPE = 0
2 4 6
3 6
175 SYMMETRY TYPE = 0
2 5 6
2 6
176 SYMMETRY TYPE = 0
2 3 6
4 6
177 SYMMETRY TYPE = 0
1 5 6
4 5
178 SYMMETRY TYPE = 0
1 5 6
3 6
179 SYMMETRY TYPE = 0
1 4 6
4 6
180 SYMMETRY TYPE = 0
1 3 6
5 6
181 SYMMETRY TYPE = 0
3 4 5
4 5
182 SYMMETRY TYPE = 0
3 4 5
3 6
183 SYMMETRY TYPE = 0
2 4 5
4 6
184 SYMMETRY TYPE = 0
2 3 5
5 6
185 SYMMETRY TYPE = 0
1 4 5
5 6
186 SYMMETRY TYPE = 0
3 5 6
3 5
187 SYMMETRY TYPE = 0
3 4 6
4 5
188 SYMMETRY TYPE = 0
3 4 6
3 6
189 SYMMETRY TYPE = 0
2 5 6
4 5
190 SYMMETRY TYPE = 0
2 5 6
3 6
191 SYMMETRY TYPE = 0
2 4 6
4 6
192 SYMMETRY TYPE = 0
2 3 6
5 6
193 SYMMETRY TYPE = 0
1 5 6
4 6
194 SYMMETRY TYPE = 0
1 4 6
5 6
195 SYMMETRY TYPE = 0
3 4 5
4 6
196 SYMMETRY TYPE = 0
2 4 5
5 6
197 SYMMETRY TYPE = 0
3 5 6
4 5
198 SYMMETRY TYPE = 0
3 5 6
3 6
199 SYMMETRY TYPE = 0
3 4 6
4 6
200 SYMMETRY TYPE = 0
2 5 6
4 6
201 SYMMETRY TYPE = 0
2 4 6
5 6
202 SYMMETRY TYPE = 0
1 5 6
5 6
203 SYMMETRY TYPE = 0
3 4 5
5 6
204 SYMMETRY TYPE = 0
4 5 6
4 5
205 SYMMETRY TYPE = 0
3 5 6
4 6
206 SYMMETRY TYPE = 0
3 4 6
5 6
207 SYMMETRY TYPE = 0
2 5 6
5 6
208 SYMMETRY TYPE = 0
4 5 6
4 6
209 SYMMETRY TYPE = 0
3 5 6
5 6
210 SYMMETRY TYPE = 0
4 5 6
5 6
NO OF BASIS FUNCTIONS = 210 NO TO BE DELETED = 0
NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1
SECONDARY SPACE = 210
TERTIARY SPACE = 210
NO. OF ORBITALS = 6
NO. OF ELECTRONS = 5
NO. OF WEIGHTS = 18
REFERENCE STATE CONFIGURATIONS ARE: 0
NO. OF CORE ORBITALS = 0
OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED
Len28= 61746 LenMCI= 49239.
ENTER MCSCF PROGRAM
NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18
NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12
USED ACCURACY IN CHECKING CONVEGERGENCE = 0.00000001
Memory needed for INCORE Integr.: 484255
In this calculation Integrals are Kept in Core
Integral file not found: evaluate integrals
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=0 JSym2E=0.
Symmetry not used in FoFDir.
2ND ORD PT ENERGY CV -0.002517 CU -0.000003 UV -0.000861
TOTAL -227.581715
ITN= 1 MaxIt= 64 E= -227.5783337801 DE=-2.28D+02 Acc= 1.00D-08
ITN= 2 MaxIt= 64 E= -227.5827538943 DE=-4.42D-03 Acc= 1.00D-08
ITN= 3 MaxIt= 64 E= -227.5831580846 DE=-4.04D-04 Acc= 1.00D-08
ITN= 4 MaxIt= 64 E= -227.5832801087 DE=-1.22D-04 Acc= 1.00D-08
ITN= 5 MaxIt= 64 E= -227.5833243327 DE=-4.42D-05 Acc= 1.00D-08
ITN= 6 MaxIt= 64 E= -227.5833410899 DE=-1.68D-05 Acc= 1.00D-08
ITN= 7 MaxIt= 64 E= -227.5833476196 DE=-6.53D-06 Acc= 1.00D-08
ITN= 8 MaxIt= 64 E= -227.5833502264 DE=-2.61D-06 Acc= 1.00D-08
ITN= 9 MaxIt= 64 E= -227.5833512873 DE=-1.06D-06 Acc= 1.00D-08
ITN= 10 MaxIt= 64 E= -227.5833517270 DE=-4.40D-07 Acc= 1.00D-08
ITN= 11 MaxIt= 64 E= -227.5833519126 DE=-1.86D-07 Acc= 1.00D-08
ITN= 12 MaxIt= 64 E= -227.5833519921 DE=-7.95D-08 Acc= 1.00D-08
ITN= 13 MaxIt= 64 E= -227.5833520265 DE=-3.45D-08 Acc= 1.00D-08
ITN= 14 MaxIt= 64 E= -227.5833520416 DE=-1.50D-08 Acc= 1.00D-08
ITN= 15 MaxIt= 64 E= -227.5833520482 DE=-6.68D-09 Acc= 1.00D-08
... DO AN EXTRA-ITERATION FOR FINAL PRINTING
( 1) EIGENVALUE -0.22758335E+03
( 1)-0.9616634 ( 20)-0.1395084 ( 22) 0.1378163 ( 18) 0.1061188 ( 48)-0.0873367 ( 23)-0.0817637 ( 19) 0.0655959
( 78)-0.0405564 ( 133)-0.0346506 ( 26) 0.0327243 ( 74) 0.0300933 ( 52)-0.0237374 ( 61)-0.0167459 ( 94) 0.0158577
( 98)-0.0116872 ( 100) 0.0100764 ( 92)-0.0092869 ( 168)-0.0091139 ( 102) 0.0087334 ( 87)-0.0081099 ( 81)-0.0078836
( 199)-0.0060648 ( 181)-0.0055451 ( 64) 0.0053074 ( 8)-0.0051657 ( 201) 0.0051291 ( 113)-0.0050423 ( 91) 0.0049840
( 200) 0.0043952 ( 62)-0.0042781 ( 60) 0.0040664 ( 93)-0.0040601 ( 65) 0.0033769 ( 209)-0.0031502 ( 24)-0.0031345
( 80)-0.0030516 ( 152)-0.0026295 ( 167) 0.0025344 ( 124) 0.0025298 ( 166) 0.0022905 ( 156) 0.0014988 ( 178)-0.0013410
( 154)-0.0007414 ( 153) 0.0007347 ( 136) 0.0006870 ( 111)-0.0005938 ( 204) 0.0005350 ( 170) 0.0003556 ( 140)-0.0002477
( 180) 0.0001815 (
Final one electron symbolic density matrix:
1 2 3 4 5
1 0.198121D+01
2 0.000000D+00 0.189908D+01
3 0.000000D+00 0.000000D+00 0.980456D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.844326D-01
5 0.217737D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.478902D-01
6 0.000000D+00 0.000000D+00 -0.810968D-06 0.000000D+00 0.000000D+00
6
6 0.693414D-02
MCSCF converged.
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
ORBITAL SYMMETRIES.
OCCUPIED (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1)
(A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1)
(B1)
VIRTUAL (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2)
(B2) (A1) (B2) (A2) (B2)
THE ELECTRONIC STATE IS 2-B1.
Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha eigenvalues -- 0.00000
Molecular Orbital Coefficients
1 2 3 4 5
(B1) (A1) (A2) (B2) (B2)
EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000
1 1 C 1S 0.00000 -0.00727 0.00000 -0.00332 0.70118
2 2S 0.00000 -0.00531 0.00000 -0.00582 0.02926
3 2PX 0.00327 0.00000 0.00424 0.00000 0.00000
4 2PY 0.00000 0.00003 0.00000 0.00003 0.00389
5 2PZ 0.00000 0.00271 0.00000 0.00245 -0.00125
6 2 C 1S 0.00000 -0.00727 0.00000 0.00332 -0.70118
7 2S 0.00000 -0.00531 0.00000 0.00582 -0.02926
8 2PX 0.00327 0.00000 -0.00424 0.00000 0.00000
9 2PY 0.00000 -0.00003 0.00000 0.00003 0.00389
10 2PZ 0.00000 0.00271 0.00000 -0.00245 0.00125
11 3 C 1S 0.49620 0.49637 0.49610 0.49609 0.00294
12 2S 0.01410 0.01357 0.02064 0.02063 -0.00431
13 2PX 0.00103 0.00061 0.00026 0.00016 -0.00232
14 2PY -0.00075 -0.00072 0.00363 0.00348 0.00035
15 2PZ 0.00015 0.00005 -0.00072 0.00027 -0.00200
16 4 C 1S 0.49620 0.49637 -0.49610 -0.49609 -0.00294
17 2S 0.01410 0.01357 -0.02064 -0.02063 0.00431
18 2PX 0.00103 0.00061 -0.00026 -0.00016 0.00232
19 2PY 0.00075 0.00072 0.00363 0.00348 0.00035
20 2PZ 0.00015 0.00005 0.00072 -0.00027 0.00200
21 5 C 1S -0.49620 0.49637 -0.49610 0.49609 0.00294
22 2S -0.01410 0.01357 -0.02064 0.02063 -0.00431
23 2PX 0.00103 -0.00061 0.00026 -0.00016 0.00232
24 2PY 0.00075 -0.00072 -0.00363 0.00348 0.00035
25 2PZ -0.00015 0.00005 0.00072 0.00027 -0.00200
26 6 C 1S -0.49620 0.49637 0.49610 -0.49609 -0.00294
27 2S -0.01410 0.01357 0.02064 -0.02063 0.00431
28 2PX 0.00103 -0.00061 -0.00026 0.00016 -0.00232
29 2PY -0.00075 0.00072 -0.00363 0.00348 0.00035
30 2PZ -0.00015 0.00005 -0.00072 -0.00027 0.00200
31 7 H 1S 0.00000 0.00013 0.00000 0.00015 -0.00452
32 8 H 1S 0.00000 0.00013 0.00000 -0.00015 0.00452
33 9 H 1S -0.00299 -0.00293 -0.00277 -0.00305 0.00007
34 10 H 1S -0.00299 -0.00293 0.00277 0.00305 -0.00007
35 11 H 1S 0.00299 -0.00293 0.00277 -0.00305 0.00007
36 12 H 1S 0.00299 -0.00293 -0.00277 0.00305 -0.00007
6 7 8 9 10
(A1) (A1) (B1) (B2) (A1)
EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000
1 1 C 1S 0.70178 -0.11060 0.00000 -0.12324 -0.11556
2 2S 0.02189 0.26828 0.00000 0.37749 0.36037
3 2PX 0.00000 0.00000 -0.11567 0.00000 0.00000
4 2PY -0.00163 0.07398 0.00000 -0.08228 0.07879
5 2PZ -0.00171 -0.07147 0.00000 -0.07791 0.07119
6 2 C 1S 0.70178 -0.11060 0.00000 0.12324 -0.11556
7 2S 0.02189 0.26828 0.00000 -0.37749 0.36037
8 2PX 0.00000 0.00000 -0.11567 0.00000 0.00000
9 2PY 0.00163 -0.07398 0.00000 -0.08228 -0.07879
10 2PZ -0.00171 -0.07147 0.00000 0.07791 0.07119
11 3 C 1S 0.00583 -0.09228 -0.12662 -0.08009 0.07779
12 2S -0.00358 0.22137 0.34595 0.24590 -0.24378
13 2PX -0.00235 0.05999 0.00781 0.06420 0.07771
14 2PY 0.00030 0.06914 0.11375 -0.08351 -0.07394
15 2PZ -0.00185 0.02121 0.01457 0.03327 0.10713
16 4 C 1S 0.00583 -0.09228 -0.12662 0.08009 0.07779
17 2S -0.00358 0.22137 0.34595 -0.24590 -0.24378
18 2PX -0.00235 0.05999 0.00781 -0.06420 0.07771
19 2PY -0.00030 -0.06914 -0.11375 -0.08351 0.07394
20 2PZ -0.00185 0.02121 0.01457 -0.03327 0.10713
21 5 C 1S 0.00583 -0.09228 0.12662 -0.08009 0.07779
22 2S -0.00358 0.22137 -0.34595 0.24590 -0.24378
23 2PX 0.00235 -0.05999 0.00781 -0.06420 -0.07771
24 2PY 0.00030 0.06914 -0.11375 -0.08351 -0.07394
25 2PZ -0.00185 0.02121 -0.01457 0.03327 0.10713
26 6 C 1S 0.00583 -0.09228 0.12662 0.08009 0.07779
27 2S -0.00358 0.22137 -0.34595 -0.24590 -0.24378
28 2PX 0.00235 -0.05999 0.00781 0.06420 -0.07771
29 2PY -0.00030 -0.06914 0.11375 -0.08351 0.07394
30 2PZ -0.00185 0.02121 -0.01457 -0.03327 0.10713
31 7 H 1S -0.00446 0.03603 0.00000 0.10354 0.11391
32 8 H 1S -0.00446 0.03603 0.00000 -0.10354 0.11391
33 9 H 1S -0.00009 0.03176 0.06717 0.07764 -0.09476
34 10 H 1S -0.00009 0.03176 0.06717 -0.07764 -0.09476
35 11 H 1S -0.00009 0.03176 -0.06717 0.07764 -0.09476
36 12 H 1S -0.00009 0.03176 -0.06717 -0.07764 -0.09476
11 12 13 14 15
(A2) (A1) (B2) (B1) (A1)
EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000
1 1 C 1S 0.00000 -0.04072 -0.08731 0.00000 0.00263
2 2S 0.00000 0.15272 0.28649 0.00000 -0.00888
3 2PX 0.05221 0.00000 0.00000 -0.18495 0.00000
4 2PY 0.00000 -0.16514 -0.11333 0.00000 0.16199
5 2PZ 0.00000 0.22105 0.12791 0.00000 0.31395
6 2 C 1S 0.00000 -0.04072 0.08731 0.00000 0.00263
7 2S 0.00000 0.15272 -0.28649 0.00000 -0.00888
8 2PX -0.05221 0.00000 0.00000 -0.18495 0.00000
9 2PY 0.00000 0.16514 -0.11333 0.00000 -0.16199
10 2PZ 0.00000 0.22105 -0.12791 0.00000 0.31395
11 3 C 1S -0.07872 -0.01427 0.05782 0.01433 0.00033
12 2S 0.23974 0.06161 -0.19023 -0.05908 -0.01715
13 2PX -0.11272 -0.11117 0.08413 0.15935 -0.11823
14 2PY -0.13641 -0.15956 0.10477 0.15847 0.27193
15 2PZ -0.12662 -0.08907 0.10036 0.19515 -0.08168
16 4 C 1S 0.07872 -0.01427 -0.05782 0.01433 0.00033
17 2S -0.23974 0.06161 0.19023 -0.05908 -0.01715
18 2PX 0.11272 -0.11117 -0.08413 0.15935 -0.11823
19 2PY -0.13641 0.15956 0.10477 -0.15847 -0.27193
20 2PZ 0.12662 -0.08907 -0.10036 0.19515 -0.08168
21 5 C 1S 0.07872 -0.01427 0.05782 -0.01433 0.00033
22 2S -0.23974 0.06161 -0.19023 0.05908 -0.01715
23 2PX -0.11272 0.11117 -0.08413 0.15935 0.11823
24 2PY 0.13641 -0.15956 0.10477 -0.15847 0.27193
25 2PZ 0.12662 -0.08907 0.10036 -0.19515 -0.08168
26 6 C 1S -0.07872 -0.01427 -0.05782 -0.01433 0.00033
27 2S 0.23974 0.06161 0.19023 0.05908 -0.01715
28 2PX 0.11272 0.11117 0.08413 0.15935 0.11823
29 2PY 0.13641 0.15956 0.10477 0.15847 -0.27193
30 2PZ -0.12662 -0.08907 -0.10036 -0.19515 -0.08168
31 7 H 1S 0.00000 0.21892 0.21896 0.00000 0.11972
32 8 H 1S 0.00000 0.21892 -0.21896 0.00000 0.11972
33 9 H 1S 0.24937 0.14774 -0.18583 -0.20166 -0.06053
34 10 H 1S -0.24937 0.14774 0.18583 -0.20166 -0.06053
35 11 H 1S -0.24937 0.14774 -0.18583 0.20166 -0.06053
36 12 H 1S 0.24937 0.14774 0.18583 0.20166 -0.06053
16 17 18 19 20
(B1) (B2) (A1) (A2) (A1)
EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000
1 1 C 1S 0.00000 0.01724 -0.02202 0.00000 0.00840
2 2S 0.00000 -0.07787 0.10868 0.00000 -0.04014
3 2PX 0.27715 0.00000 0.00000 0.41210 0.00000
4 2PY 0.00000 -0.09638 0.49910 0.00000 -0.04796
5 2PZ 0.00000 0.37592 0.02780 0.00000 -0.03384
6 2 C 1S 0.00000 -0.01724 -0.02202 0.00000 0.00840
7 2S 0.00000 0.07787 0.10868 0.00000 -0.04014
8 2PX 0.27715 0.00000 0.00000 -0.41210 0.00000
9 2PY 0.00000 -0.09638 -0.49910 0.00000 0.04796
10 2PZ 0.00000 -0.37592 0.02780 0.00000 -0.03384
11 3 C 1S -0.00166 0.00962 0.01902 0.06945 -0.02283
12 2S -0.00669 -0.04833 -0.08055 -0.26224 0.08570
13 2PX -0.06469 -0.20675 -0.08925 -0.15750 -0.24311
14 2PY 0.32439 -0.04280 -0.16492 0.04991 -0.00759
15 2PZ -0.15372 -0.11581 -0.05635 -0.21661 0.36333
16 4 C 1S -0.00166 -0.00962 0.01902 -0.06945 -0.02283
17 2S -0.00669 0.04833 -0.08055 0.26224 0.08570
18 2PX -0.06469 0.20675 -0.08925 0.15750 -0.24311
19 2PY -0.32439 -0.04280 0.16492 0.04991 0.00759
20 2PZ -0.15372 0.11581 -0.05635 0.21661 0.36333
21 5 C 1S 0.00166 0.00962 0.01902 -0.06945 -0.02283
22 2S 0.00669 -0.04833 -0.08055 0.26224 0.08570
23 2PX -0.06469 0.20675 0.08925 -0.15750 0.24311
24 2PY -0.32439 -0.04280 -0.16492 -0.04991 -0.00759
25 2PZ 0.15372 -0.11581 -0.05635 0.21661 0.36333
26 6 C 1S 0.00166 -0.00962 0.01902 0.06945 -0.02283
27 2S 0.00669 0.04833 -0.08055 -0.26224 0.08570
28 2PX -0.06469 -0.20675 0.08925 0.15750 0.24311
29 2PY 0.32439 -0.04280 0.16492 -0.04991 0.00759
30 2PZ 0.15372 0.11581 -0.05635 -0.21661 0.36333
31 7 H 1S 0.00000 0.26993 -0.20149 0.00000 -0.08112
32 8 H 1S 0.00000 -0.26993 -0.20149 0.00000 -0.08112
33 9 H 1S -0.10274 0.15268 0.15838 0.07170 -0.00390
34 10 H 1S -0.10274 -0.15268 0.15838 -0.07170 -0.00390
35 11 H 1S 0.10274 0.15268 0.15838 -0.07170 -0.00390
36 12 H 1S 0.10274 -0.15268 0.15838 0.07170 -0.00390
21 22 23 24 25
(B1) (B2) (A2) (B1) (B2)
EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000
1 1 C 1S 0.00000 0.00997 0.00000 0.00000 -0.05014
2 2S 0.00000 -0.07104 0.00000 0.00000 0.26926
3 2PX -0.05626 0.00000 -0.07788 0.71253 0.00000
4 2PY 0.00000 0.04862 0.00000 0.00000 0.76404
5 2PZ 0.00000 0.03060 0.00000 0.00000 0.37284
6 2 C 1S 0.00000 -0.00997 0.00000 0.00000 0.05014
7 2S 0.00000 0.07104 0.00000 0.00000 -0.26926
8 2PX -0.05626 0.00000 0.07788 0.71253 0.00000
9 2PY 0.00000 0.04862 0.00000 0.00000 0.76404
10 2PZ 0.00000 -0.03060 0.00000 0.00000 -0.37284
11 3 C 1S -0.01356 -0.02810 -0.00641 -0.07200 -0.06276
12 2S 0.05432 0.14866 0.01632 0.41332 0.37797
13 2PX 0.39166 -0.27551 0.44871 0.20384 0.09653
14 2PY -0.04437 -0.00857 -0.03453 -0.16642 0.15482
15 2PZ -0.27755 0.47088 -0.38101 0.26463 -0.03155
16 4 C 1S -0.01356 0.02810 0.00641 -0.07200 0.06276
17 2S 0.05432 -0.14866 -0.01632 0.41332 -0.37797
18 2PX 0.39166 0.27551 -0.44871 0.20384 -0.09653
19 2PY 0.04437 -0.00857 -0.03453 0.16642 0.15482
20 2PZ -0.27755 -0.47088 0.38101 0.26463 0.03155
21 5 C 1S 0.01356 -0.02810 0.00641 0.07200 -0.06276
22 2S -0.05432 0.14866 -0.01632 -0.41332 0.37797
23 2PX 0.39166 0.27551 0.44871 0.20384 -0.09653
24 2PY 0.04437 -0.00857 0.03453 0.16642 0.15482
25 2PZ 0.27755 0.47088 0.38101 -0.26463 -0.03155
26 6 C 1S 0.01356 0.02810 -0.00641 0.07200 0.06276
27 2S -0.05432 -0.14866 0.01632 -0.41332 -0.37797
28 2PX 0.39166 -0.27551 -0.44871 0.20384 0.09653
29 2PY -0.04437 -0.00857 0.03453 -0.16642 0.15482
30 2PZ 0.27755 -0.47088 -0.38101 -0.26463 0.03155
31 7 H 1S 0.00000 -0.08237 0.00000 0.00000 0.01037
32 8 H 1S 0.00000 0.08237 0.00000 0.00000 -0.01037
33 9 H 1S 0.00138 -0.02969 -0.00535 -0.13787 -0.08347
34 10 H 1S 0.00138 0.02969 0.00535 -0.13787 0.08347
35 11 H 1S -0.00138 -0.02969 0.00535 0.13787 -0.08347
36 12 H 1S -0.00138 0.02969 -0.00535 0.13787 0.08347
26
(A1)
EIGENVALUES -- 0.00000
1 1 C 1S -0.12509
2 2S 0.71601
3 2PX 0.00000
4 2PY -0.17220
5 2PZ -0.51146
6 2 C 1S -0.12509
7 2S 0.71601
8 2PX 0.00000
9 2PY 0.17220
10 2PZ -0.51146
11 3 C 1S 0.06899
12 2S -0.41312
13 2PX -0.31507
14 2PY 0.18065
15 2PZ -0.20053
16 4 C 1S 0.06899
17 2S -0.41312
18 2PX -0.31507
19 2PY -0.18065
20 2PZ -0.20053
21 5 C 1S 0.06899
22 2S -0.41312
23 2PX 0.31507
24 2PY 0.18065
25 2PZ -0.20053
26 6 C 1S 0.06899
27 2S -0.41312
28 2PX 0.31507
29 2PY -0.18065
30 2PZ -0.20053
31 7 H 1S -0.11129
32 8 H 1S -0.11129
33 9 H 1S 0.10764
34 10 H 1S 0.10764
35 11 H 1S 0.10764
36 12 H 1S 0.10764
DENSITY MATRIX.
1 2 3 4 5
1 1 C 1S 2.07026
2 2S -0.23448 0.94166
3 2PX 0.00000 0.00000 0.59768
4 2PY -0.00308 0.04312 0.00000 0.69100
5 2PZ -0.01310 0.03906 0.00000 -0.02833 0.64653
6 2 C 1S 0.01113 -0.02500 0.00000 -0.08756 -0.02929
7 2S -0.02500 0.01471 0.00000 0.26733 0.12779
8 2PX 0.00000 0.00000 -0.08680 0.00000 0.00000
9 2PY 0.08756 -0.26733 0.00000 -0.57494 -0.14870
10 2PZ -0.02929 0.12779 0.00000 0.14870 -0.00864
11 3 C 1S 0.01413 -0.03122 0.07942 0.02266 0.06021
12 2S -0.03314 0.02065 -0.25171 -0.10722 -0.18260
13 2PX -0.06718 0.18575 -0.25923 -0.03833 -0.25485
14 2PY 0.02507 -0.10133 0.12316 -0.02634 0.07873
15 2PZ -0.04907 0.12052 -0.33280 -0.07034 -0.17028
16 4 C 1S -0.00743 0.03732 -0.02601 0.02635 -0.01349
17 2S 0.03708 -0.14494 0.12621 -0.13232 0.06304
18 2PX 0.01508 -0.07502 0.02483 -0.05648 0.03441
19 2PY -0.02252 0.10868 -0.06984 0.02277 -0.06347
20 2PZ 0.01519 -0.07490 0.04451 -0.06238 -0.03956
21 5 C 1S 0.01413 -0.03122 -0.07942 0.02266 0.06021
22 2S -0.03314 0.02065 0.25171 -0.10722 -0.18260
23 2PX 0.06718 -0.18575 -0.25923 0.03833 0.25485
24 2PY 0.02507 -0.10133 -0.12316 -0.02634 0.07873
25 2PZ -0.04907 0.12052 0.33280 -0.07034 -0.17028
26 6 C 1S -0.00743 0.03732 0.02601 0.02635 -0.01349
27 2S 0.03708 -0.14494 -0.12621 -0.13232 0.06304
28 2PX -0.01508 0.07502 0.02483 0.05648 -0.03441
29 2PY -0.02252 0.10868 0.06984 0.02277 -0.06347
30 2PZ 0.01519 -0.07490 -0.04451 -0.06238 -0.03956
31 7 H 1S -0.11103 0.29018 0.00000 -0.32303 0.41967
32 8 H 1S 0.01068 -0.03345 0.00000 -0.08489 -0.06557
33 9 H 1S 0.01407 -0.04172 0.08591 0.07960 0.07338
34 10 H 1S -0.02327 0.10111 -0.08325 0.08001 -0.03674
35 11 H 1S 0.01407 -0.04172 -0.08591 0.07960 0.07338
36 12 H 1S -0.02327 0.10111 0.08325 0.08001 -0.03674
6 7 8 9 10
6 2 C 1S 2.07026
7 2S -0.23448 0.94166
8 2PX 0.00000 0.00000 0.59768
9 2PY 0.00308 -0.04312 0.00000 0.69100
10 2PZ -0.01310 0.03906 0.00000 0.02833 0.64653
11 3 C 1S -0.00743 0.03732 -0.02601 -0.02635 -0.01349
12 2S 0.03708 -0.14494 0.12621 0.13232 0.06304
13 2PX 0.01508 -0.07502 0.02483 0.05648 0.03441
14 2PY 0.02252 -0.10868 0.06984 0.02277 0.06347
15 2PZ 0.01519 -0.07490 0.04451 0.06238 -0.03956
16 4 C 1S 0.01413 -0.03122 0.07942 -0.02266 0.06021
17 2S -0.03314 0.02065 -0.25171 0.10722 -0.18260
18 2PX -0.06718 0.18575 -0.25923 0.03833 -0.25485
19 2PY -0.02507 0.10133 -0.12316 -0.02634 -0.07873
20 2PZ -0.04907 0.12052 -0.33280 0.07034 -0.17028
21 5 C 1S -0.00743 0.03732 0.02601 -0.02635 -0.01349
22 2S 0.03708 -0.14494 -0.12621 0.13232 0.06304
23 2PX -0.01508 0.07502 0.02483 -0.05648 -0.03441
24 2PY 0.02252 -0.10868 -0.06984 0.02277 0.06347
25 2PZ 0.01519 -0.07490 -0.04451 0.06238 -0.03956
26 6 C 1S 0.01413 -0.03122 -0.07942 -0.02266 0.06021
27 2S -0.03314 0.02065 0.25171 0.10722 -0.18260
28 2PX 0.06718 -0.18575 -0.25923 -0.03833 0.25485
29 2PY -0.02507 0.10133 0.12316 -0.02634 -0.07873
30 2PZ -0.04907 0.12052 0.33280 0.07034 -0.17028
31 7 H 1S 0.01068 -0.03345 0.00000 0.08489 -0.06557
32 8 H 1S -0.11103 0.29018 0.00000 0.32303 0.41967
33 9 H 1S -0.02327 0.10111 -0.08325 -0.08001 -0.03674
34 10 H 1S 0.01407 -0.04172 0.08591 -0.07960 0.07338
35 11 H 1S -0.02327 0.10111 0.08325 -0.08001 -0.03674
36 12 H 1S 0.01407 -0.04172 -0.08591 -0.07960 0.07338
11 12 13 14 15
11 3 C 1S 2.07540
12 2S -0.24570 0.95606
13 2PX 0.00282 0.00704 0.60861
14 2PY 0.00851 -0.05221 0.03320 0.64433
15 2PZ -0.00379 0.03907 0.02279 0.00044 0.70986
16 4 C 1S 0.02303 -0.05453 0.01790 -0.11169 0.01079
17 2S -0.05453 0.05047 -0.08147 0.28373 -0.05455
18 2PX 0.01790 -0.08147 0.21159 -0.04529 -0.26931
19 2PY 0.11169 -0.28373 0.04529 -0.48067 0.07715
20 2PZ 0.01079 -0.05455 -0.26931 -0.07715 0.31010
21 5 C 1S -0.00322 0.01343 0.01339 -0.00458 0.00491
22 2S 0.01343 -0.04987 -0.06707 0.02465 -0.01404
23 2PX -0.01339 0.06707 -0.02027 -0.01824 0.10531
24 2PY -0.00458 0.02465 0.01824 -0.01751 0.01854
25 2PZ 0.00491 -0.01404 -0.10531 0.01854 0.04619
26 6 C 1S 0.00115 -0.00883 0.01326 0.00303 -0.02240
27 2S -0.00883 0.05279 -0.04302 -0.00424 0.09834
28 2PX -0.01326 0.04302 0.03995 0.00248 0.04562
29 2PY -0.00303 0.00424 0.00248 0.01224 0.00405
30 2PZ -0.02240 0.09834 -0.04562 -0.00405 0.17432
31 7 H 1S 0.01508 -0.05689 -0.04106 0.05655 -0.08081
32 8 H 1S -0.01343 0.06205 0.07803 0.04547 -0.05093
33 9 H 1S -0.11303 0.30142 -0.26797 -0.35496 -0.26422
34 10 H 1S 0.01915 -0.05023 0.05693 -0.10310 0.06077
35 11 H 1S 0.00198 -0.00552 -0.01136 -0.00268 0.01501
36 12 H 1S 0.00559 -0.02839 -0.00130 0.00537 -0.03527
16 17 18 19 20
16 4 C 1S 2.07540
17 2S -0.24570 0.95606
18 2PX 0.00282 0.00704 0.60861
19 2PY -0.00851 0.05221 -0.03320 0.64433
20 2PZ -0.00379 0.03907 0.02279 -0.00044 0.70986
21 5 C 1S 0.00115 -0.00883 0.01326 -0.00303 -0.02240
22 2S -0.00883 0.05279 -0.04302 0.00424 0.09834
23 2PX -0.01326 0.04302 0.03995 -0.00248 0.04562
24 2PY 0.00303 -0.00424 -0.00248 0.01224 -0.00405
25 2PZ -0.02240 0.09834 -0.04562 0.00405 0.17432
26 6 C 1S -0.00322 0.01343 0.01339 0.00458 0.00491
27 2S 0.01343 -0.04987 -0.06707 -0.02465 -0.01404
28 2PX -0.01339 0.06707 -0.02027 0.01824 0.10531
29 2PY 0.00458 -0.02465 -0.01824 -0.01751 -0.01854
30 2PZ 0.00491 -0.01404 -0.10531 -0.01854 0.04619
31 7 H 1S -0.01343 0.06205 0.07803 -0.04547 -0.05093
32 8 H 1S 0.01508 -0.05689 -0.04106 -0.05655 -0.08081
33 9 H 1S 0.01915 -0.05023 0.05693 0.10310 0.06077
34 10 H 1S -0.11303 0.30142 -0.26797 0.35496 -0.26422
35 11 H 1S 0.00559 -0.02839 -0.00130 -0.00537 -0.03527
36 12 H 1S 0.00198 -0.00552 -0.01136 0.00268 0.01501
21 22 23 24 25
21 5 C 1S 2.07540
22 2S -0.24570 0.95606
23 2PX -0.00282 -0.00704 0.60861
24 2PY 0.00851 -0.05221 -0.03320 0.64433
25 2PZ -0.00379 0.03907 -0.02279 0.00044 0.70986
26 6 C 1S 0.02303 -0.05453 -0.01790 -0.11169 0.01079
27 2S -0.05453 0.05047 0.08147 0.28373 -0.05455
28 2PX -0.01790 0.08147 0.21159 0.04529 0.26931
29 2PY 0.11169 -0.28373 -0.04529 -0.48067 0.07715
30 2PZ 0.01079 -0.05455 0.26931 -0.07715 0.31010
31 7 H 1S 0.01508 -0.05689 0.04106 0.05655 -0.08081
32 8 H 1S -0.01343 0.06205 -0.07803 0.04547 -0.05093
33 9 H 1S 0.00198 -0.00552 0.01136 -0.00268 0.01501
34 10 H 1S 0.00559 -0.02839 0.00130 0.00537 -0.03527
35 11 H 1S -0.11303 0.30142 0.26797 -0.35496 -0.26422
36 12 H 1S 0.01915 -0.05023 -0.05693 -0.10310 0.06077
26 27 28 29 30
26 6 C 1S 2.07540
27 2S -0.24570 0.95606
28 2PX -0.00282 -0.00704 0.60861
29 2PY -0.00851 0.05221 0.03320 0.64433
30 2PZ -0.00379 0.03907 -0.02279 -0.00044 0.70986
31 7 H 1S -0.01343 0.06205 -0.07803 -0.04547 -0.05093
32 8 H 1S 0.01508 -0.05689 0.04106 -0.05655 -0.08081
33 9 H 1S 0.00559 -0.02839 0.00130 -0.00537 -0.03527
34 10 H 1S 0.00198 -0.00552 0.01136 0.00268 0.01501
35 11 H 1S 0.01915 -0.05023 -0.05693 0.10310 0.06077
36 12 H 1S -0.11303 0.30142 0.26797 0.35496 -0.26422
31 32 33 34 35
31 7 H 1S 0.51046
32 8 H 1S -0.01687 0.51046
33 9 H 1S -0.01499 -0.04965 0.49520
34 10 H 1S -0.04965 -0.01499 -0.02962 0.49520
35 11 H 1S -0.01499 -0.04965 0.00281 0.01629 0.49520
36 12 H 1S -0.04965 -0.01499 0.01629 0.00281 -0.02962
36
36 12 H 1S 0.49520
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.07026
2 2S -0.05824 0.94166
3 2PX 0.00000 0.00000 0.59768
4 2PY 0.00000 0.00000 0.00000 0.69100
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64653
6 2 C 1S 0.00000 -0.00061 0.00000 -0.00361 0.00000
7 2S -0.00061 0.00418 0.00000 0.08664 0.00000
8 2PX 0.00000 0.00000 -0.01339 0.00000 0.00000
9 2PY -0.00361 0.08664 0.00000 0.17753 0.00000
10 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00133
11 3 C 1S 0.00000 -0.00086 -0.00280 0.00007 -0.00175
12 2S -0.00091 0.00627 0.06599 -0.00230 0.03954
13 2PX -0.00237 0.04870 0.03072 -0.00090 0.06030
14 2PY -0.00007 0.00217 0.00288 -0.00437 0.00152
15 2PZ -0.00143 0.02610 0.07875 -0.00136 0.00467
16 4 C 1S 0.00000 0.00019 0.00015 0.00019 0.00006
17 2S 0.00019 -0.01604 -0.01053 -0.01387 -0.00434
18 2PX 0.00009 -0.00626 -0.00053 -0.00507 -0.00203
19 2PY 0.00016 -0.01139 -0.00626 -0.00143 -0.00470
20 2PZ 0.00007 -0.00516 -0.00263 -0.00462 -0.00005
21 5 C 1S 0.00000 -0.00086 -0.00280 0.00007 -0.00175
22 2S -0.00091 0.00627 0.06599 -0.00230 0.03954
23 2PX -0.00237 0.04870 0.03072 -0.00090 0.06030
24 2PY -0.00007 0.00217 0.00288 -0.00437 0.00152
25 2PZ -0.00143 0.02610 0.07875 -0.00136 0.00467
26 6 C 1S 0.00000 0.00019 0.00015 0.00019 0.00006
27 2S 0.00019 -0.01604 -0.01053 -0.01387 -0.00434
28 2PX 0.00009 -0.00626 -0.00053 -0.00507 -0.00203
29 2PY 0.00016 -0.01139 -0.00626 -0.00143 -0.00470
30 2PZ 0.00007 -0.00516 -0.00263 -0.00462 -0.00005
31 7 H 1S -0.00693 0.14260 0.00000 0.09082 0.15684
32 8 H 1S 0.00003 -0.00208 0.00000 -0.00671 -0.00202
33 9 H 1S 0.00004 -0.00253 -0.00518 -0.00181 -0.00384
34 10 H 1S 0.00000 0.00106 0.00076 0.00093 0.00029
35 11 H 1S 0.00004 -0.00253 -0.00518 -0.00181 -0.00384
36 12 H 1S 0.00000 0.00106 0.00076 0.00093 0.00029
6 7 8 9 10
6 2 C 1S 2.07026
7 2S -0.05824 0.94166
8 2PX 0.00000 0.00000 0.59768
9 2PY 0.00000 0.00000 0.00000 0.69100
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.64653
11 3 C 1S 0.00000 0.00019 0.00015 0.00019 0.00006
12 2S 0.00019 -0.01604 -0.01053 -0.01387 -0.00434
13 2PX 0.00009 -0.00626 -0.00053 -0.00507 -0.00203
14 2PY 0.00016 -0.01139 -0.00626 -0.00143 -0.00470
15 2PZ 0.00007 -0.00516 -0.00263 -0.00462 -0.00005
16 4 C 1S 0.00000 -0.00086 -0.00280 0.00007 -0.00175
17 2S -0.00091 0.00627 0.06599 -0.00230 0.03954
18 2PX -0.00237 0.04870 0.03072 -0.00090 0.06030
19 2PY -0.00007 0.00217 0.00288 -0.00437 0.00152
20 2PZ -0.00143 0.02610 0.07875 -0.00136 0.00467
21 5 C 1S 0.00000 0.00019 0.00015 0.00019 0.00006
22 2S 0.00019 -0.01604 -0.01053 -0.01387 -0.00434
23 2PX 0.00009 -0.00626 -0.00053 -0.00507 -0.00203
24 2PY 0.00016 -0.01139 -0.00626 -0.00143 -0.00470
25 2PZ 0.00007 -0.00516 -0.00263 -0.00462 -0.00005
26 6 C 1S 0.00000 -0.00086 -0.00280 0.00007 -0.00175
27 2S -0.00091 0.00627 0.06599 -0.00230 0.03954
28 2PX -0.00237 0.04870 0.03072 -0.00090 0.06030
29 2PY -0.00007 0.00217 0.00288 -0.00437 0.00152
30 2PZ -0.00143 0.02610 0.07875 -0.00136 0.00467
31 7 H 1S 0.00003 -0.00208 0.00000 -0.00671 -0.00202
32 8 H 1S -0.00693 0.14260 0.00000 0.09082 0.15684
33 9 H 1S 0.00000 0.00106 0.00076 0.00093 0.00029
34 10 H 1S 0.00004 -0.00253 -0.00518 -0.00181 -0.00384
35 11 H 1S 0.00000 0.00106 0.00076 0.00093 0.00029
36 12 H 1S 0.00004 -0.00253 -0.00518 -0.00181 -0.00384
11 12 13 14 15
11 3 C 1S 2.07540
12 2S -0.06102 0.95606
13 2PX 0.00000 0.00000 0.60861
14 2PY 0.00000 0.00000 0.00000 0.64433
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.70986
16 4 C 1S 0.00000 -0.00214 0.00000 -0.00726 0.00000
17 2S -0.00214 0.01888 0.00000 0.11198 0.00000
18 2PX 0.00000 0.00000 0.04663 0.00000 0.00000
19 2PY -0.00726 0.11198 0.00000 0.15787 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.06834
21 5 C 1S 0.00000 0.00003 0.00007 0.00000 0.00000
22 2S 0.00003 -0.00350 -0.00681 0.00000 0.00000
23 2PX 0.00007 -0.00681 0.00270 0.00000 0.00000
24 2PY 0.00000 0.00000 0.00000 -0.00052 0.00000
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00138
26 6 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000
27 2S 0.00000 0.00161 -0.00180 -0.00010 0.00000
28 2PX 0.00002 -0.00180 -0.00199 -0.00009 0.00000
29 2PY 0.00000 -0.00010 -0.00009 -0.00011 0.00000
30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00208
31 7 H 1S 0.00005 -0.00415 -0.00204 -0.00179 -0.00628
32 8 H 1S 0.00000 0.00095 0.00071 0.00075 -0.00073
33 9 H 1S -0.00702 0.14775 0.06549 0.11445 0.06160
34 10 H 1S 0.00008 -0.00391 -0.00148 -0.00999 -0.00150
35 11 H 1S 0.00000 -0.00008 -0.00025 0.00002 -0.00006
36 12 H 1S 0.00000 -0.00010 -0.00001 0.00002 0.00003
16 17 18 19 20
16 4 C 1S 2.07540
17 2S -0.06102 0.95606
18 2PX 0.00000 0.00000 0.60861
19 2PY 0.00000 0.00000 0.00000 0.64433
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70986
21 5 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000
22 2S 0.00000 0.00161 -0.00180 -0.00010 0.00000
23 2PX 0.00002 -0.00180 -0.00199 -0.00009 0.00000
24 2PY 0.00000 -0.00010 -0.00009 -0.00011 0.00000
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00208
26 6 C 1S 0.00000 0.00003 0.00007 0.00000 0.00000
27 2S 0.00003 -0.00350 -0.00681 0.00000 0.00000
28 2PX 0.00007 -0.00681 0.00270 0.00000 0.00000
29 2PY 0.00000 0.00000 0.00000 -0.00052 0.00000
30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00138
31 7 H 1S 0.00000 0.00095 0.00071 0.00075 -0.00073
32 8 H 1S 0.00005 -0.00415 -0.00204 -0.00179 -0.00628
33 9 H 1S 0.00008 -0.00391 -0.00148 -0.00999 -0.00150
34 10 H 1S -0.00702 0.14775 0.06549 0.11445 0.06160
35 11 H 1S 0.00000 -0.00010 -0.00001 0.00002 0.00003
36 12 H 1S 0.00000 -0.00008 -0.00025 0.00002 -0.00006
21 22 23 24 25
21 5 C 1S 2.07540
22 2S -0.06102 0.95606
23 2PX 0.00000 0.00000 0.60861
24 2PY 0.00000 0.00000 0.00000 0.64433
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.70986
26 6 C 1S 0.00000 -0.00214 0.00000 -0.00726 0.00000
27 2S -0.00214 0.01888 0.00000 0.11198 0.00000
28 2PX 0.00000 0.00000 0.04663 0.00000 0.00000
29 2PY -0.00726 0.11198 0.00000 0.15787 0.00000
30 2PZ 0.00000 0.00000 0.00000 0.00000 0.06834
31 7 H 1S 0.00005 -0.00415 -0.00204 -0.00179 -0.00628
32 8 H 1S 0.00000 0.00095 0.00071 0.00075 -0.00073
33 9 H 1S 0.00000 -0.00008 -0.00025 0.00002 -0.00006
34 10 H 1S 0.00000 -0.00010 -0.00001 0.00002 0.00003
35 11 H 1S -0.00702 0.14775 0.06549 0.11445 0.06160
36 12 H 1S 0.00008 -0.00391 -0.00148 -0.00999 -0.00150
26 27 28 29 30
26 6 C 1S 2.07540
27 2S -0.06102 0.95606
28 2PX 0.00000 0.00000 0.60861
29 2PY 0.00000 0.00000 0.00000 0.64433
30 2PZ 0.00000 0.00000 0.00000 0.00000 0.70986
31 7 H 1S 0.00000 0.00095 0.00071 0.00075 -0.00073
32 8 H 1S 0.00005 -0.00415 -0.00204 -0.00179 -0.00628
33 9 H 1S 0.00000 -0.00010 -0.00001 0.00002 0.00003
34 10 H 1S 0.00000 -0.00008 -0.00025 0.00002 -0.00006
35 11 H 1S 0.00008 -0.00391 -0.00148 -0.00999 -0.00150
36 12 H 1S -0.00702 0.14775 0.06549 0.11445 0.06160
31 32 33 34 35
31 7 H 1S 0.51046
32 8 H 1S -0.00039 0.51046
33 9 H 1S -0.00030 -0.00006 0.49520
34 10 H 1S -0.00006 -0.00030 -0.00068 0.49520
35 11 H 1S -0.00030 -0.00006 0.00002 0.00001 0.49520
36 12 H 1S -0.00006 -0.00030 0.00001 0.00002 -0.00068
36
36 12 H 1S 0.49520
Gross orbital populations:
1
1 1 C 1S 1.99243
2 2S 1.19865
3 2PX 0.88692
4 2PY 0.96661
5 2PZ 0.97937
6 2 C 1S 1.99243
7 2S 1.19865
8 2PX 0.88692
9 2PY 0.96661
10 2PZ 0.97937
11 3 C 1S 1.99344
12 2S 1.21767
13 2PX 0.83243
14 2PY 0.98806
15 2PZ 0.92906
16 4 C 1S 1.99344
17 2S 1.21767
18 2PX 0.83243
19 2PY 0.98806
20 2PZ 0.92906
21 5 C 1S 1.99344
22 2S 1.21767
23 2PX 0.83243
24 2PY 0.98806
25 2PZ 0.92906
26 6 C 1S 1.99344
27 2S 1.21767
28 2PX 0.83243
29 2PY 0.98806
30 2PZ 0.92906
31 7 H 1S 0.85685
32 8 H 1S 0.85685
33 9 H 1S 0.84893
34 10 H 1S 0.84893
35 11 H 1S 0.84893
36 12 H 1S 0.84893
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.830667 0.331838 0.348562 -0.093819 0.348562 -0.093819
2 C 0.331838 4.830667 -0.093819 0.348562 -0.093819 0.348562
3 C 0.348562 -0.093819 4.872223 0.496878 -0.013350 -0.002358
4 C -0.093819 0.348562 0.496878 4.872223 -0.002358 -0.013350
5 C 0.348562 -0.093819 -0.013350 -0.002358 4.872223 0.496878
6 C -0.093819 0.348562 -0.002358 -0.013350 0.496878 4.872223
7 H 0.383325 -0.010784 -0.014200 0.001683 -0.014200 0.001683
8 H -0.010784 0.383325 0.001683 -0.014200 0.001683 -0.014200
9 H -0.013319 0.003040 0.382268 -0.016801 -0.000377 -0.000054
10 H 0.003040 -0.013319 -0.016801 0.382268 -0.000054 -0.000377
11 H -0.013319 0.003040 -0.000377 -0.000054 0.382268 -0.016801
12 H 0.003040 -0.013319 -0.000054 -0.000377 -0.016801 0.382268
7 8 9 10 11 12
1 C 0.383325 -0.010784 -0.013319 0.003040 -0.013319 0.003040
2 C -0.010784 0.383325 0.003040 -0.013319 0.003040 -0.013319
3 C -0.014200 0.001683 0.382268 -0.016801 -0.000377 -0.000054
4 C 0.001683 -0.014200 -0.016801 0.382268 -0.000054 -0.000377
5 C -0.014200 0.001683 -0.000377 -0.000054 0.382268 -0.016801
6 C 0.001683 -0.014200 -0.000054 -0.000377 -0.016801 0.382268
7 H 0.510463 -0.000393 -0.000300 -0.000063 -0.000300 -0.000063
8 H -0.000393 0.510463 -0.000063 -0.000300 -0.000063 -0.000300
9 H -0.000300 -0.000063 0.495199 -0.000683 0.000017 0.000007
10 H -0.000063 -0.000300 -0.000683 0.495199 0.000007 0.000017
11 H -0.000300 -0.000063 0.000017 0.000007 0.495199 -0.000683
12 H -0.000063 -0.000300 0.000007 0.000017 -0.000683 0.495199
Total atomic charges:
1
1 C -0.023971
2 C -0.023971
3 C 0.039346
4 C 0.039346
5 C 0.039346
6 C 0.039346
7 H 0.143149
8 H 0.143149
9 H 0.151065
10 H 0.151065
11 H 0.151065
12 H 0.151065
Sum of Mulliken charges= 1.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.119178
2 C 0.119178
3 C 0.190411
4 C 0.190411
5 C 0.190411
6 C 0.190411
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= 1.00000
Electronic spatial extent (au): = 386.6426
Charge= 1.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -1.0421 Tot= 1.0421
Quadrupole moment (Debye-Ang):
XX= -24.0834 YY= -25.5424 ZZ= -28.8128
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 2.2601 XYY= 0.0000
XXY= 0.0000 XXZ= -7.1182 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.9855 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -209.5195 YYYY= -154.4094 ZZZZ= -87.4046 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -48.9545 XXZZ= -49.2644 YYZZ= -31.9214
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.101255188590D+02 E-N= 1.093994932401D+04 KE= 1.787008069958D+03
Symmetry A1 KE= 7.746766523094D+01
Symmetry A2 KE= 3.685899635039D+01
Symmetry B1 KE= 4.045653776830D+01
Symmetry B2 KE= 7.043999373205D+01
Compute integral first derivatives.
... and contract with generalized density number 0.
Use density number 0.
RysSet: KIntrp= 5182 KCalc= 0 KAssym= 13286
TWLDRV: FMTGEN WAS CALLED 46039 TIMES.
Compute integral first derivatives.
DF integral derivatives using scalar Rys method.
Standard cutoffs used.
PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20
DPHNIX: FAST PASSES= 0
RysSet: KIntrp= 0 KCalc= 0 KAssym= 0
***** AXES RESTORED TO ORIGINAL SET *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.002072112 0.000000000 0.003227707
2 6 0.002072112 0.000000000 -0.003227707
3 6 -0.000225916 -0.003090443 -0.017024878
4 6 -0.000225916 -0.003090443 0.017024878
5 6 -0.000225916 0.003090443 -0.017024878
6 6 -0.000225916 0.003090443 0.017024878
7 1 -0.000444980 0.000000000 -0.000200630
8 1 -0.000444980 0.000000000 0.000200630
9 1 -0.000587650 0.000892620 0.000159724
10 1 -0.000587650 0.000892620 -0.000159724
11 1 -0.000587650 -0.000892620 0.000159724
12 1 -0.000587650 -0.000892620 -0.000159724
-------------------------------------------------------------------
MAX 0.017024878 RMS 0.005850840
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
X
X 1 0.030703( 1)
X 1 0.000000( 2) 2 -0.005389( 16)
X 2 0.000000( 3) 1 -0.005389( 17) 3 0.000000( 30) 0
1 C 1 0.002562( 4) 3 -0.006719( 18) 4 0.000000( 31) 0
2 C 2 0.002562( 5) 4 -0.006719( 19) 3 0.000000( 32) 0
3 C 1 0.001858( 6) 2 0.037643( 20) 4 0.002738( 33) 0
4 C 2 0.001858( 7) 1 0.037643( 21) 3 -0.002738( 34) 0
5 C 1 0.001858( 8) 2 0.037643( 22) 4 -0.002738( 35) 0
6 C 2 0.001858( 9) 1 0.037643( 23) 3 0.002738( 36) 0
7 H 1 -0.000336( 10) 3 0.001329( 24) 4 0.000000( 37) 0
8 H 2 -0.000336( 11) 4 0.001329( 25) 3 0.000000( 38) 0
9 H 7 -0.000284( 12) 5 -0.000311( 26) 6 -0.001566( 39) 0
10 H 8 -0.000284( 13) 6 -0.000311( 27) 5 0.001566( 40) 0
11 H 9 -0.000284( 14) 5 -0.000311( 28) 6 0.001566( 41) 0
12 H 10 -0.000284( 15) 6 -0.000311( 29) 5 -0.001566( 42) 0
------------------------------------------------------------------------
MAX 0.037643084 RMS 0.012752478
FORCE CONSTANTS IN CARTESIAN COORDINATES (HARTREES/BOHR).
1 2 3 4 5
1 0.688663D+00
2 0.000000D+00 0.567551D+00
3 -0.183261D+00 0.000000D+00 0.640586D+00
4 -0.118282D+00 0.000000D+00 0.152433D-01 0.688663D+00
5 0.000000D+00 -0.757764D-01 0.000000D+00 0.000000D+00 0.567551D+00
6 -0.152433D-01 0.000000D+00 -0.257474D+00 0.183261D+00 0.000000D+00
7 -0.174486D+00 -0.111125D+00 0.101104D-01 0.614731D-03 -0.223681D-03
8 -0.970005D-01 -0.205161D+00 -0.113983D-01 0.206283D-03 0.198167D-04
9 0.280636D-01 0.112079D-01 -0.120939D+00 -0.183268D-01 -0.225959D-01
10 0.614731D-03 -0.223681D-03 0.207810D-01 -0.174486D+00 -0.111125D+00
11 0.206283D-03 0.198167D-04 0.257656D-01 -0.970005D-01 -0.205161D+00
12 0.183268D-01 0.225959D-01 0.000000D+00 -0.280636D-01 -0.112079D-01
13 -0.174486D+00 0.111125D+00 0.101104D-01 0.614731D-03 0.223681D-03
14 0.970005D-01 -0.205161D+00 0.113983D-01 -0.206283D-03 0.198167D-04
15 0.280636D-01 -0.112079D-01 -0.120939D+00 -0.183268D-01 0.225959D-01
16 0.614731D-03 0.223681D-03 0.207810D-01 -0.174486D+00 0.111125D+00
17 -0.206283D-03 0.198167D-04 -0.257656D-01 0.970005D-01 -0.205161D+00
18 0.183268D-01 -0.225959D-01 0.000000D+00 -0.280636D-01 0.112079D-01
19 -0.255978D+00 0.000000D+00 0.127669D+00 0.161766D-01 0.000000D+00
20 0.000000D+00 -0.987163D-01 0.000000D+00 0.000000D+00 0.312521D-02
21 0.124236D+00 0.000000D+00 -0.179723D+00 0.215040D-01 0.000000D+00
22 0.161766D-01 0.000000D+00 0.000000D+00 -0.255978D+00 0.000000D+00
23 0.000000D+00 0.312521D-02 0.000000D+00 0.000000D+00 -0.987163D-01
24 -0.215040D-01 0.000000D+00 0.000000D+00 -0.124236D+00 0.000000D+00
25 0.503557D-02 -0.503504D-02 -0.107170D-01 0.354584D-02 -0.292861D-02
26 -0.671569D-02 0.430677D-02 -0.151686D-01 -0.332094D-02 0.274286D-02
27 0.144888D-02 0.376381D-03 0.192443D-01 -0.468178D-04 0.386681D-04
28 0.354584D-02 -0.292861D-02 0.000000D+00 0.503557D-02 -0.503504D-02
29 -0.332094D-02 0.274286D-02 0.000000D+00 -0.671569D-02 0.430677D-02
30 0.468178D-04 -0.386681D-04 0.000000D+00 -0.144888D-02 -0.376381D-03
31 0.503557D-02 0.503504D-02 -0.107170D-01 0.354584D-02 0.292861D-02
32 0.671569D-02 0.430677D-02 0.151686D-01 0.332094D-02 0.274286D-02
33 0.144888D-02 -0.376381D-03 0.192443D-01 -0.468178D-04 -0.386681D-04
34 0.354584D-02 0.292861D-02 0.000000D+00 0.503557D-02 0.503504D-02
35 0.332094D-02 0.274286D-02 0.000000D+00 0.671569D-02 0.430677D-02
36 0.468178D-04 0.386681D-04 0.000000D+00 -0.144888D-02 0.376381D-03
6 7 8 9 10
6 0.640586D+00
7 -0.207810D-01 0.406002D+00
8 -0.257656D-01 0.232781D+00 0.473443D+00
9 0.000000D+00 0.758891D-01 0.888804D-01 0.823578D+00
10 -0.101104D-01 -0.124725D+00 -0.352306D-01 -0.579359D-02 0.406002D+00
11 0.113983D-01 -0.352306D-01 -0.135106D+00 -0.103295D-01 0.232781D+00
12 -0.120939D+00 0.579359D-02 0.103295D-01 -0.488812D+00 -0.758891D-01
13 -0.207810D-01 0.175733D-01 -0.146682D-01 -0.188233D-02 0.843438D-04
14 0.257656D-01 0.146682D-01 -0.122565D-01 -0.173265D-02 0.102788D-03
15 0.000000D+00 -0.188233D-02 0.173265D-02 0.217737D-02 -0.405260D-03
16 -0.101104D-01 0.843438D-04 -0.102788D-03 -0.405260D-03 0.175733D-01
17 -0.113983D-01 0.102788D-03 -0.112256D-03 -0.334716D-03 0.146682D-01
18 -0.120939D+00 0.405260D-03 -0.334716D-03 0.000000D+00 0.188233D-02
19 0.000000D+00 -0.194542D-02 0.210089D-02 0.604481D-02 0.370109D-03
20 0.000000D+00 -0.146661D-01 0.134440D-01 0.162814D-01 -0.639607D-03
21 0.000000D+00 -0.258609D-02 0.279276D-02 0.803552D-02 0.491995D-03
22 -0.127669D+00 0.370109D-03 -0.305684D-03 0.000000D+00 -0.194542D-02
23 0.000000D+00 -0.639607D-03 0.528269D-03 0.000000D+00 -0.146661D-01
24 -0.179723D+00 -0.491995D-03 0.406353D-03 0.000000D+00 0.258609D-02
25 0.000000D+00 -0.149291D+00 -0.828519D-01 -0.842806D-01 0.257345D-01
26 0.000000D+00 -0.810635D-01 -0.159774D+00 -0.819530D-01 -0.466048D-02
27 0.000000D+00 -0.815248D-01 -0.820075D-01 -0.223976D+00 -0.150742D-01
28 0.107170D-01 0.257345D-01 -0.492879D-02 0.000000D+00 -0.149291D+00
29 0.151686D-01 -0.466048D-02 0.249753D-01 0.000000D+00 -0.810635D-01
30 0.192443D-01 0.150742D-01 0.153645D-01 0.000000D+00 0.815248D-01
31 0.000000D+00 0.684018D-04 0.000000D+00 0.691145D-03 0.000000D+00
32 0.000000D+00 0.570060D-04 0.000000D+00 0.576000D-03 0.000000D+00
33 0.000000D+00 -0.625167D-05 0.000000D+00 -0.631680D-04 0.000000D+00
34 0.107170D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.684018D-04
35 -0.151686D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.570060D-04
36 0.192443D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.625167D-05
11 12 13 14 15
11 0.473443D+00
12 -0.888804D-01 0.823578D+00
13 -0.102788D-03 0.405260D-03 0.406002D+00
14 -0.112256D-03 0.334716D-03 -0.232781D+00 0.473443D+00
15 0.334716D-03 0.000000D+00 0.758891D-01 -0.888804D-01 0.823578D+00
16 -0.146682D-01 0.188233D-02 -0.124725D+00 0.352306D-01 -0.579359D-02
17 -0.122565D-01 0.173265D-02 0.352306D-01 -0.135106D+00 0.103295D-01
18 -0.173265D-02 0.217737D-02 0.579359D-02 -0.103295D-01 -0.488812D+00
19 -0.305684D-03 0.000000D+00 -0.194542D-02 -0.210089D-02 0.604481D-02
20 0.528269D-03 0.000000D+00 0.146661D-01 0.134440D-01 -0.162814D-01
21 -0.406353D-03 0.000000D+00 -0.258609D-02 -0.279276D-02 0.803552D-02
22 0.210089D-02 -0.604481D-02 0.370109D-03 0.305684D-03 0.000000D+00
23 0.134440D-01 -0.162814D-01 0.639607D-03 0.528269D-03 0.000000D+00
24 -0.279276D-02 0.803552D-02 -0.491995D-03 -0.406353D-03 0.000000D+00
25 -0.492879D-02 0.000000D+00 0.684018D-04 0.000000D+00 0.691145D-03
26 0.249753D-01 0.000000D+00 -0.570060D-04 0.000000D+00 -0.576000D-03
27 -0.153645D-01 0.000000D+00 -0.625167D-05 0.000000D+00 -0.631680D-04
28 -0.828519D-01 0.842806D-01 0.000000D+00 0.000000D+00 0.000000D+00
29 -0.159774D+00 0.819530D-01 0.000000D+00 0.000000D+00 0.000000D+00
30 0.820075D-01 -0.223976D+00 0.000000D+00 0.000000D+00 0.000000D+00
31 0.000000D+00 0.000000D+00 -0.149291D+00 0.828519D-01 -0.842806D-01
32 0.000000D+00 0.000000D+00 0.810635D-01 -0.159774D+00 0.819530D-01
33 0.000000D+00 0.000000D+00 -0.815248D-01 0.820075D-01 -0.223976D+00
34 0.000000D+00 -0.691145D-03 0.257345D-01 0.492879D-02 0.000000D+00
35 0.000000D+00 -0.576000D-03 0.466048D-02 0.249753D-01 0.000000D+00
36 0.000000D+00 -0.631680D-04 0.150742D-01 -0.153645D-01 0.000000D+00
16 17 18 19 20
16 0.406002D+00
17 -0.232781D+00 0.473443D+00
18 -0.758891D-01 0.888804D-01 0.823578D+00
19 0.370109D-03 0.305684D-03 0.000000D+00 0.244214D+00
20 0.639607D-03 0.528269D-03 0.000000D+00 0.000000D+00 0.692518D-01
21 0.491995D-03 0.406353D-03 0.000000D+00 -0.139874D+00 0.000000D+00
22 -0.194542D-02 -0.210089D-02 -0.604481D-02 0.000000D+00 0.000000D+00
23 0.146661D-01 0.134440D-01 0.162814D-01 0.000000D+00 -0.850632D-03
24 0.258609D-02 0.279276D-02 0.803552D-02 0.000000D+00 0.000000D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 -0.631197D-03 0.452737D-03
26 0.000000D+00 0.000000D+00 0.000000D+00 0.526039D-03 -0.377311D-03
27 0.000000D+00 0.000000D+00 0.000000D+00 0.576891D-04 -0.413785D-04
28 0.684018D-04 0.000000D+00 -0.691145D-03 0.000000D+00 0.000000D+00
29 -0.570060D-04 0.000000D+00 0.576000D-03 0.000000D+00 0.000000D+00
30 0.625167D-05 0.000000D+00 -0.631680D-04 0.000000D+00 0.000000D+00
31 0.257345D-01 0.492879D-02 0.000000D+00 -0.631197D-03 -0.452737D-03
32 0.466048D-02 0.249753D-01 0.000000D+00 -0.526039D-03 -0.377311D-03
33 -0.150742D-01 0.153645D-01 0.000000D+00 0.576891D-04 0.413785D-04
34 -0.149291D+00 0.828519D-01 0.842806D-01 0.000000D+00 0.000000D+00
35 0.810635D-01 -0.159774D+00 -0.819530D-01 0.000000D+00 0.000000D+00
36 0.815248D-01 -0.820075D-01 -0.223976D+00 0.000000D+00 0.000000D+00
21 22 23 24 25
21 0.163498D+00
22 0.000000D+00 0.244214D+00
23 0.000000D+00 0.000000D+00 0.692518D-01
24 0.000000D+00 0.139874D+00 0.000000D+00 0.163498D+00
25 -0.839066D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.121041D+00
26 0.699277D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.900416D-01
27 0.766875D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.951455D-01
28 0.000000D+00 -0.631197D-03 0.452737D-03 0.839066D-03 -0.550311D-02
29 0.000000D+00 0.526039D-03 -0.377311D-03 -0.699277D-03 0.524994D-02
30 0.000000D+00 -0.576891D-04 0.413785D-04 0.766875D-04 0.000000D+00
31 -0.839066D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
32 -0.699277D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 0.766875D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.000000D+00 -0.631197D-03 -0.452737D-03 0.839066D-03 0.000000D+00
35 0.000000D+00 -0.526039D-03 -0.377311D-03 0.699277D-03 0.000000D+00
36 0.000000D+00 -0.576891D-04 -0.413785D-04 0.766875D-04 0.000000D+00
26 27 28 29 30
26 0.133135D+00
27 0.969983D-01 0.204719D+00
28 0.524994D-02 0.000000D+00 0.121041D+00
29 -0.500842D-02 0.000000D+00 0.900416D-01 0.133135D+00
30 0.000000D+00 0.000000D+00 -0.951455D-01 -0.969983D-01 0.204719D+00
31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
31 32 33 34 35
31 0.121041D+00
32 -0.900416D-01 0.133135D+00
33 0.951455D-01 -0.969983D-01 0.204719D+00
34 -0.550311D-02 -0.524994D-02 0.000000D+00 0.121041D+00
35 -0.524994D-02 -0.500842D-02 0.000000D+00 -0.900416D-01 0.133135D+00
36 0.000000D+00 0.000000D+00 0.000000D+00 -0.951455D-01 0.969983D-01
36
36 0.204719D+00
FORCE CONSTANTS IN INTERNAL COORDINATES (ATOMIC UNITS).
1 2 3 4 5
1 0.123510D+01
2 0.000000D+00 0.000000D+00
3 0.000000D+00 0.000000D+00 0.000000D+00
4 0.253580D-01 0.000000D+00 0.000000D+00 0.727660D+00
5 0.253580D-01 0.000000D+00 0.000000D+00 -0.133202D+00 0.727660D+00
6 0.000000D+00 0.000000D+00 0.000000D+00 0.100057D+00 0.109358D-01
7 0.000000D+00 0.000000D+00 0.000000D+00 0.109358D-01 0.100057D+00
8 0.000000D+00 0.000000D+00 0.000000D+00 0.100057D+00 0.109358D-01
9 0.000000D+00 0.000000D+00 0.000000D+00 0.109358D-01 0.100057D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 -0.300879D+00 0.710288D-02
11 0.000000D+00 0.000000D+00 0.000000D+00 0.710288D-02 -0.300879D+00
12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 0.472619D+00 0.000000D+00 0.000000D+00 0.209753D+00 -0.544014D-01
17 0.472619D+00 0.000000D+00 0.000000D+00 -0.544014D-01 0.209753D+00
18 0.472619D+00 0.000000D+00 0.000000D+00 0.322414D+00 0.468133D-01
19 0.472619D+00 0.000000D+00 0.000000D+00 0.468133D-01 0.322414D+00
20 0.108637D+01 0.000000D+00 0.000000D+00 -0.876833D-01 0.394267D-01
21 0.108637D+01 0.000000D+00 0.000000D+00 0.394267D-01 -0.876833D-01
22 0.108637D+01 0.000000D+00 0.000000D+00 -0.876833D-01 0.394267D-01
23 0.108637D+01 0.000000D+00 0.000000D+00 0.394267D-01 -0.876833D-01
24 0.000000D+00 0.000000D+00 0.000000D+00 -0.112661D+00 -0.101215D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 -0.101215D+00 -0.112661D+00
26 0.000000D+00 0.000000D+00 0.000000D+00 0.162645D-02 0.174411D-02
27 0.000000D+00 0.000000D+00 0.000000D+00 0.174411D-02 0.162645D-02
28 0.000000D+00 0.000000D+00 0.000000D+00 0.162645D-02 0.174411D-02
29 0.000000D+00 0.000000D+00 0.000000D+00 0.174411D-02 0.162645D-02
30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.377762D+00 -0.207243D-01
34 0.000000D+00 0.000000D+00 0.000000D+00 0.207243D-01 -0.377762D+00
35 0.000000D+00 0.000000D+00 0.000000D+00 -0.377762D+00 0.207243D-01
36 0.000000D+00 0.000000D+00 0.000000D+00 -0.207243D-01 0.377762D+00
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 0.000000D+00 0.000000D+00 0.000000D+00 0.180839D-01 -0.144974D-01
40 0.000000D+00 0.000000D+00 0.000000D+00 0.144974D-01 -0.180839D-01
41 0.000000D+00 0.000000D+00 0.000000D+00 -0.180839D-01 0.144974D-01
42 0.000000D+00 0.000000D+00 0.000000D+00 -0.144974D-01 0.180839D-01
6 7 8 9 10
6 0.276988D+00
7 -0.838788D-01 0.276988D+00
8 0.122565D-01 0.112256D-03 0.276988D+00
9 0.112256D-03 0.122565D-01 -0.838788D-01 0.276988D+00
10 -0.122945D-02 0.129668D-03 -0.122945D-02 0.129668D-03 0.330503D+00
11 0.129668D-03 -0.122945D-02 0.129668D-03 -0.122945D-02 0.000000D+00
12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 -0.802755D-01 0.725511D-01 -0.802755D-01 0.725511D-01 -0.201253D-01
17 0.725511D-01 -0.802755D-01 0.725511D-01 -0.802755D-01 -0.129666D-02
18 -0.977949D-01 0.743988D-01 -0.977949D-01 0.743988D-01 -0.289921D+00
19 0.743988D-01 -0.977949D-01 0.743988D-01 -0.977949D-01 -0.129666D-02
20 0.848835D-01 -0.914397D-01 0.191009D-02 0.743895D-03 -0.577938D-02
21 -0.914397D-01 0.848835D-01 0.743895D-03 0.191009D-02 0.000000D+00
22 0.191009D-02 0.743895D-03 0.848835D-01 -0.914397D-01 -0.577938D-02
23 0.743895D-03 0.191009D-02 -0.914397D-01 0.848835D-01 0.000000D+00
24 0.175194D-01 -0.184774D-02 0.175194D-01 -0.184774D-02 0.269795D+00
25 -0.184774D-02 0.175194D-01 -0.184774D-02 0.175194D-01 0.000000D+00
26 -0.484027D-01 0.456052D-01 0.000000D+00 0.000000D+00 0.000000D+00
27 0.456052D-01 -0.484027D-01 0.000000D+00 0.000000D+00 0.000000D+00
28 0.000000D+00 0.000000D+00 -0.484027D-01 0.456052D-01 0.000000D+00
29 0.000000D+00 0.000000D+00 0.456052D-01 -0.484027D-01 0.000000D+00
30 -0.448270D+00 0.449470D+00 0.448270D+00 -0.449470D+00 0.000000D+00
31 -0.365698D-01 0.130080D-02 0.365698D-01 -0.130080D-02 0.000000D+00
32 -0.130080D-02 0.365698D-01 0.130080D-02 -0.365698D-01 0.000000D+00
33 0.385756D+00 -0.110244D+00 -0.327916D-01 -0.228444D-03 0.273631D-02
34 0.110244D+00 -0.385756D+00 0.228444D-03 0.327916D-01 0.348919D-03
35 0.327916D-01 0.228444D-03 -0.385756D+00 0.110244D+00 -0.273631D-02
36 -0.228444D-03 -0.327916D-01 -0.110244D+00 0.385756D+00 -0.348919D-03
37 0.182608D-01 0.749427D-03 -0.182608D-01 -0.749427D-03 0.000000D+00
38 -0.749427D-03 -0.182608D-01 0.749427D-03 0.182608D-01 0.000000D+00
39 -0.142258D-01 0.121461D-01 0.000000D+00 0.000000D+00 -0.530422D-03
40 -0.121461D-01 0.142258D-01 0.000000D+00 0.000000D+00 0.000000D+00
41 0.000000D+00 0.000000D+00 0.142258D-01 -0.121461D-01 0.530422D-03
42 0.000000D+00 0.000000D+00 0.121461D-01 -0.142258D-01 0.000000D+00
11 12 13 14 15
11 0.330503D+00
12 0.000000D+00 0.347022D+00
13 0.000000D+00 0.000000D+00 0.347022D+00
14 0.000000D+00 0.000000D+00 0.000000D+00 0.347022D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.347022D+00
16 -0.129666D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17 -0.201253D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18 -0.129666D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
19 -0.289921D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
21 -0.577938D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
23 -0.577938D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
25 0.269795D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 -0.348919D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 -0.273631D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.348919D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
36 0.273631D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
40 0.530422D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
42 -0.530422D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 17 18 19 20
16 0.154242D+01
17 0.908829D+00 0.154242D+01
18 0.125564D+01 0.890351D+00 0.205925D+01
19 0.890351D+00 0.125564D+01 0.871874D+00 0.205925D+01
20 -0.320612D+00 -0.714402D-02 -0.402967D+00 -0.714402D-02 0.286669D+01
21 -0.714402D-02 -0.320612D+00 -0.714402D-02 -0.402967D+00 0.241435D+01
22 -0.320612D+00 -0.714402D-02 -0.402967D+00 -0.714402D-02 0.982940D-02
23 -0.714402D-02 -0.320612D+00 -0.714402D-02 -0.402967D+00 0.000000D+00
24 0.286781D+00 0.184772D-01 -0.803615D+00 0.184772D-01 0.823550D-01
25 0.184772D-01 0.286781D+00 0.184772D-01 -0.803615D+00 0.000000D+00
26 0.101741D+00 -0.455100D-03 0.101741D+00 -0.455100D-03 -0.122344D+00
27 -0.455100D-03 0.101741D+00 -0.455100D-03 0.101741D+00 0.163910D-03
28 0.101741D+00 -0.455100D-03 0.101741D+00 -0.455100D-03 0.000000D+00
29 -0.455100D-03 0.101741D+00 -0.455100D-03 0.101741D+00 0.000000D+00
30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.470799D-01
31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.465144D-02
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.952707D-02
33 -0.165570D+00 0.153917D+00 -0.126578D+00 0.148945D+00 0.923071D-01
34 -0.153917D+00 0.165570D+00 -0.148945D+00 0.126578D+00 0.174480D+00
35 0.165570D+00 -0.153917D+00 0.126578D+00 -0.148945D+00 0.416701D-02
36 0.153917D+00 -0.165570D+00 0.148945D+00 -0.126578D+00 -0.200172D-02
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.511400D-01
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 -0.182478D-02 0.161187D-02 -0.938320D-02 0.161187D-02 0.664101D-02
40 -0.161187D-02 0.182478D-02 -0.161187D-02 0.938320D-02 -0.124062D-02
41 0.182478D-02 -0.161187D-02 0.938320D-02 -0.161187D-02 0.304299D-02
42 0.161187D-02 -0.182478D-02 0.161187D-02 -0.938320D-02 0.000000D+00
21 22 23 24 25
21 0.286669D+01
22 0.000000D+00 0.286669D+01
23 0.982940D-02 0.241435D+01 0.286669D+01
24 0.000000D+00 0.823550D-01 0.000000D+00 0.109040D+01
25 0.823550D-01 0.000000D+00 0.823550D-01 0.000000D+00 0.109040D+01
26 0.163910D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
27 -0.122344D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
28 0.000000D+00 -0.122344D+00 0.163910D-03 0.000000D+00 0.000000D+00
29 0.000000D+00 0.163910D-03 -0.122344D+00 0.000000D+00 0.000000D+00
30 -0.472582D-01 -0.470799D-01 0.472582D-01 0.000000D+00 0.000000D+00
31 -0.952707D-02 -0.465144D-02 0.952707D-02 0.000000D+00 0.000000D+00
32 -0.465144D-02 -0.952707D-02 0.465144D-02 0.000000D+00 0.000000D+00
33 -0.174480D+00 -0.416701D-02 -0.200172D-02 -0.389919D-01 0.497203D-02
34 -0.923071D-01 0.200172D-02 0.416701D-02 -0.497203D-02 0.389919D-01
35 0.200172D-02 -0.923071D-01 0.174480D+00 0.389919D-01 -0.497203D-02
36 -0.416701D-02 -0.174480D+00 0.923071D-01 0.497203D-02 -0.389919D-01
37 0.000000D+00 -0.511400D-01 0.000000D+00 0.000000D+00 0.000000D+00
38 -0.511400D-01 0.000000D+00 0.511400D-01 0.000000D+00 0.000000D+00
39 0.124062D-02 -0.304299D-02 0.000000D+00 0.755842D-02 0.000000D+00
40 -0.664101D-02 0.000000D+00 0.304299D-02 0.000000D+00 -0.755842D-02
41 0.000000D+00 -0.664101D-02 -0.124062D-02 -0.755842D-02 0.000000D+00
42 -0.304299D-02 0.124062D-02 0.664101D-02 0.000000D+00 0.755842D-02
26 27 28 29 30
26 0.319434D+00
27 -0.418906D-03 0.319434D+00
28 0.000000D+00 0.000000D+00 0.319434D+00
29 0.000000D+00 0.000000D+00 -0.418906D-03 0.319434D+00
30 0.924891D-01 -0.930596D-01 -0.924891D-01 0.930596D-01 0.396867D+01
31 0.245231D-03 0.262972D-03 -0.245231D-03 -0.262972D-03 0.116097D+00
32 -0.262972D-03 -0.245231D-03 0.262972D-03 0.245231D-03 0.116842D+00
33 -0.951591D-01 0.905946D-01 0.000000D+00 0.000000D+00 -0.989211D+00
34 -0.905946D-01 0.951591D-01 0.000000D+00 0.000000D+00 -0.985963D+00
35 0.000000D+00 0.000000D+00 0.951591D-01 -0.905946D-01 -0.989211D+00
36 0.000000D+00 0.000000D+00 0.905946D-01 -0.951591D-01 -0.985963D+00
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.166283D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.163869D+00
39 -0.349022D-02 -0.317064D-02 0.000000D+00 0.000000D+00 -0.224266D-01
40 0.317064D-02 0.349022D-02 0.000000D+00 0.000000D+00 -0.134061D-01
41 0.000000D+00 0.000000D+00 0.349022D-02 0.317064D-02 -0.224266D-01
42 0.000000D+00 0.000000D+00 -0.317064D-02 -0.349022D-02 -0.134061D-01
31 32 33 34 35
31 0.188113D-01
32 0.285495D-02 0.188113D-01
33 -0.464283D-01 0.371937D-02 0.105819D+01
34 0.371937D-02 -0.464283D-01 0.346935D+00 0.105819D+01
35 -0.464283D-01 0.371937D-02 -0.878255D-01 0.416604D-03 0.105819D+01
36 0.371937D-02 -0.464283D-01 0.416604D-03 -0.878255D-01 0.346935D+00
37 -0.254401D-01 -0.904636D-03 -0.440762D-01 0.201661D-02 -0.440762D-01
38 -0.904636D-03 -0.254401D-01 0.201661D-02 -0.440762D-01 0.201661D-02
39 0.272664D-02 0.218588D-02 0.468474D-01 0.404709D-01 0.301161D-03
40 0.218588D-02 0.272664D-02 0.404709D-01 0.468474D-01 0.000000D+00
41 0.272664D-02 0.218588D-02 0.301161D-03 0.000000D+00 0.468474D-01
42 0.218588D-02 0.272664D-02 0.000000D+00 0.301161D-03 0.404709D-01
36 37 38 39 40
36 0.105819D+01
37 0.201661D-02 0.139373D+00
38 -0.440762D-01 0.171194D-02 0.139373D+00
39 0.000000D+00 -0.127238D-02 0.000000D+00 0.846171D-01
40 0.301161D-03 0.000000D+00 -0.127238D-02 0.239982D-01 0.846171D-01
41 0.404709D-01 -0.127238D-02 0.000000D+00 0.000000D+00 0.000000D+00
42 0.468474D-01 0.000000D+00 -0.127238D-02 0.000000D+00 0.000000D+00
41 42
41 0.846171D-01
42 0.239982D-01 0.846171D-01
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
0Berny optimization.
Search for a local minimum.
0Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
0Second derivative matrix not updated -- first step.
0The second derivative matrix:
rxx rxc1 rxc3 rh1 rh3
rxx 1.23510
rxc1 0.05072 1.18892
rxc3 0.00000 0.44397 0.82191
rh1 0.00000 -0.58755 -0.00440 0.66101
rh3 0.00000 0.00000 0.00000 0.00000 1.38809
ah3 0.00000 0.01348 -0.01119 0.00000 0.00000
dh3 0.00000 -0.01435 0.00832 0.00212 0.00000
acxx 0.94524 0.73845 -0.09358 -0.58243 0.00000
ah1 0.00000 -0.42775 0.06269 0.53959 0.00000
ah3 dh3 acxx ah1
ah3 1.27606
dh3 0.02664 0.24248
acxx 0.40514 0.03109 5.86225
ah1 0.00000 -0.03023 -1.57028 2.18079
Eigenvalues --- 0.16546 0.24114 0.63878 0.89553 1.27024
Eigenvalues --- 1.38809 1.42674 1.98514 6.84549
RFO step: Lambda=-1.32386208D-03.
0Linear search not attempted -- first point.
0Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rxx 2.61011 0.03070 0.00000 0.03184 0.03184 2.64196
rxc1 1.84457 0.00512 0.00000 0.00461 0.00461 1.84917
rxc3 2.22247 0.00743 0.00000 0.00552 0.00552 2.22798
rh1 3.75800 -0.00067 0.00000 -0.00204 -0.00204 3.75596
rh3 2.06161 -0.00114 0.00000 -0.00082 -0.00082 2.06079
ah3 2.31391 -0.00124 0.00000 0.00146 0.00146 2.31537
dh3 3.21183 0.00626 0.00000 0.02635 0.02635 3.23817
acxx 0.09865 -0.01344 0.00000 -0.00942 -0.00942 0.08923
ah1 0.38710 0.00266 0.00000 -0.00394 -0.00394 0.38315
0 Item Value Threshold Converged?
0Maximum Force 0.030703 0.000450 NO
RMS Force 0.011806 0.000300 NO
Maximum Displacement 0.031842 0.001800 NO
RMS Displacement 0.014418 0.001200 NO
Predicted change in Energy=-6.606949D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 X
2 X 1 1.398064( 1)
3 X 1 1.000000( 2) 2 90.000( 16)
4 X 2 1.000000( 3) 1 90.000( 17) 3 0.000( 30) 0
5 1 C 1 0.978541( 4) 3 5.113( 18) 4 180.000( 31) 0
6 2 C 2 0.978541( 5) 4 5.113( 19) 3 180.000( 32) 0
7 3 C 1 1.178997( 6) 2 90.000( 20) 4 90.000( 33) 0
8 4 C 2 1.178997( 7) 1 90.000( 21) 3 -90.000( 34) 0
9 5 C 1 1.178997( 8) 2 90.000( 22) 4 -90.000( 35) 0
10 6 C 2 1.178997( 9) 1 90.000( 23) 3 90.000( 36) 0
11 7 H 1 1.987566( 10) 3 21.953( 24) 4 180.000( 37) 0
12 8 H 2 1.987566( 11) 4 21.953( 25) 3 180.000( 38) 0
13 9 H 7 1.090525( 12) 5 132.661( 26) 6 -185.534( 39) 0
14 10 H 8 1.090525( 13) 6 132.661( 27) 5 185.534( 40) 0
15 11 H 9 1.090525( 14) 5 132.661( 28) 6 185.534( 41) 0
16 12 H 10 1.090525( 15) 6 132.661( 29) 5 -185.534( 42) 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 1.398064
3 -1 1.000000 0.000000 0.000000
4 -1 1.000000 0.000000 1.398064
5 6 0.974648 0.000000 -0.087200
6 6 0.974648 0.000000 1.485264
7 6 0.000000 -1.178997 0.000000
8 6 0.000000 -1.178997 1.398064
9 6 0.000000 1.178997 0.000000
10 6 0.000000 1.178997 1.398064
11 1 1.843449 0.000000 -0.743044
12 1 1.843449 0.000000 2.141108
13 1 -0.558641 -1.733393 -0.754858
14 1 -0.558641 -1.733393 2.152922
15 1 -0.558641 1.733393 -0.754858
16 1 -0.558641 1.733393 2.152922
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 X 0.000000
2 X 1.398064 0.000000
3 X 1.000000 1.718890 0.000000
4 X 1.718890 1.000000 1.398064 0.000000
5 C 0.978541 1.776498 0.090811 1.485480 0.000000
6 C 1.776498 0.978541 1.485480 0.090811 1.572464
7 C 1.178997 1.828829 1.545973 2.084374 1.532180
8 C 1.828829 1.178997 2.084374 1.545973 2.132131
9 C 1.178997 1.828829 1.545973 2.084374 1.532180
10 C 1.828829 1.178997 2.084374 1.545973 2.132131
11 H 1.987566 2.825358 1.124064 2.301249 1.088553
12 H 2.825358 1.987566 2.301249 1.124064 2.391688
13 H 1.971431 2.819894 2.450270 3.173182 2.408608
14 H 2.819894 1.971431 3.173182 2.450270 3.220834
15 H 1.971431 2.819894 2.450270 3.173182 2.408608
16 H 2.819894 1.971431 3.173182 2.450270 3.220834
6 7 8 9 10
6 C 0.000000
7 C 2.132131 0.000000
8 C 1.532180 1.398064 0.000000
9 C 2.132131 2.357994 2.741299 0.000000
10 C 1.532180 2.741299 2.357994 1.398064 0.000000
11 H 2.391688 2.310942 3.061483 2.310942 3.061483
12 H 1.088553 3.061483 2.310942 3.061483 2.310942
13 H 3.220834 1.090525 2.292271 3.060050 3.664583
14 H 2.408608 2.292271 1.090525 3.664583 3.060050
15 H 3.220834 3.060050 3.664583 1.090525 2.292271
16 H 2.408608 3.664583 3.060050 2.292271 1.090525
11 12 13 14 15
11 H 0.000000
12 H 2.884152 0.000000
13 H 2.962233 4.142621 0.000000
14 H 4.142621 2.962233 2.907780 0.000000
15 H 2.962233 4.142621 3.466786 4.524797 0.000000
16 H 4.142621 2.962233 4.524797 3.466786 2.907780
16
16 H 0.000000
Interatomic angles:
X2-X1-X3= 90. X1-X2-X4= 90. X2-X1-C5= 95.1125
X3-X1-C5= 5.1125 X1-X2-C6= 95.1125 X4-X2-C6= 5.1125
X2-X1-C7= 90. X3-X1-C7= 90. C5-X1-C7= 90.
X1-X2-C8= 90. X4-X2-C8= 90. C6-X2-C8= 90.
X2-X1-C9= 90. X3-X1-C9= 90. C5-X1-C9= 90.
C7-X1-C9=180. X1-X2-C10= 90. X4-X2-C10= 90.
C6-X2-C10= 90. C8-X2-C10=180. X2-X1-H11=111.953
X3-X1-H11= 21.953 C5-X1-H11= 16.8405 C7-X1-H11= 90.
C9-X1-H11= 90. X1-X2-H12=111.953 X4-X2-H12= 21.953
C6-X2-H12= 16.8405 C8-X2-H12= 90. C10-X2-H12= 90.
X1-C7-H13=120.5557 X2-C8-H14=120.5557 X1-C9-H15=120.5557
X2-C10-H16=120.5557
STOICHIOMETRY C6H6(1+,2)
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 -0.786232 0.661598
2 6 0.000000 0.786232 0.661598
3 6 -1.178997 -0.699032 -0.313050
4 6 -1.178997 0.699032 -0.313050
5 6 1.178997 -0.699032 -0.313050
6 6 1.178997 0.699032 -0.313050
7 1 0.000000 -1.442076 1.530399
8 1 0.000000 1.442076 1.530399
9 1 -1.733393 -1.453890 -0.871691
10 1 -1.733393 1.453890 -0.871691
11 1 1.733393 -1.453890 -0.871691
12 1 1.733393 1.453890 -0.871691
----------------------------------------------------------
Rotational constants (GHZ): 6.8299304 4.9632048 3.8923767
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: STO-3G (S, S=P, 5D, 7F)
There are 11 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 11 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.014.
Integral buffers will be 262144 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
36 basis functions 108 primitive gaussians
21 alpha electrons 20 beta electrons
nuclear repulsion energy 209.3614960416 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 1.770D-01
DipDrv: MaxL=4.
DipDrv: will hold 34 matrices at once.
Initial guess read from the read-write file:
Guess basis functions will be translated to current atomic coordinates.
INITIAL GUESS ORBITAL SYMMETRIES.
OCCUPIED (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1)
(A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1)
(B1)
VIRTUAL (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2)
(B2) (A1) (B2) (A2) (B2)
Alpha deviation from unit magnitude is 6.66D-16 for orbital 19.
Alpha deviation from orthogonality is 4.16D-16 for orbitals 35 12.
ENTER MCSCF PROGRAM
NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18
NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12
USED ACCURACY IN CHECKING CONVEGERGENCE = 0.00000001
Memory needed for INCORE Integr.: 484255
In this calculation Integrals are Kept in Core
Integral file not found: evaluate integrals
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=0 JSym2E=0.
Symmetry not used in FoFDir.
2ND ORD PT ENERGY CV -0.000103 CU -0.000946 UV -0.000269
TOTAL -227.583552
ITN= 1 MaxIt= 64 E= -227.5822339753 DE=-2.28D+02 Acc= 1.00D-08
ITN= 2 MaxIt= 64 E= -227.5837888418 DE=-1.55D-03 Acc= 1.00D-08
ITN= 3 MaxIt= 64 E= -227.5838851235 DE=-9.63D-05 Acc= 1.00D-08
ITN= 4 MaxIt= 64 E= -227.5839015884 DE=-1.65D-05 Acc= 1.00D-08
ITN= 5 MaxIt= 64 E= -227.5839056214 DE=-4.03D-06 Acc= 1.00D-08
ITN= 6 MaxIt= 64 E= -227.5839067634 DE=-1.14D-06 Acc= 1.00D-08
ITN= 7 MaxIt= 64 E= -227.5839071077 DE=-3.44D-07 Acc= 1.00D-08
ITN= 8 MaxIt= 64 E= -227.5839072151 DE=-1.07D-07 Acc= 1.00D-08
ITN= 9 MaxIt= 64 E= -227.5839072494 DE=-3.43D-08 Acc= 1.00D-08
ITN= 10 MaxIt= 64 E= -227.5839072604 DE=-1.10D-08 Acc= 1.00D-08
ITN= 11 MaxIt= 64 E= -227.5839072641 DE=-3.69D-09 Acc= 1.00D-08
... DO AN EXTRA-ITERATION FOR FINAL PRINTING
( 1) EIGENVALUE -0.22758391E+03
( 1) 0.9593572 ( 20) 0.1446939 ( 22)-0.1430181 ( 18)-0.1083111 ( 48) 0.0891971 ( 23) 0.0821590 ( 19)-0.0685481
( 78) 0.0414684 ( 133) 0.0344908 ( 26)-0.0325870 ( 74)-0.0308610 ( 52) 0.0239476 ( 94)-0.0171118 ( 61) 0.0169464
( 98) 0.0119629 ( 100)-0.0105722 ( 168) 0.0097187 ( 92) 0.0095045 ( 102)-0.0087228 ( 87) 0.0080396 ( 81) 0.0078803
( 199) 0.0062701 ( 181) 0.0058449 ( 64)-0.0056237 ( 8) 0.0055244 ( 201)-0.0052984 ( 113) 0.0051413 ( 91)-0.0050485
( 93) 0.0048488 ( 24) 0.0045343 ( 200)-0.0045014 ( 62) 0.0043770 ( 60)-0.0041906 ( 80) 0.0033357 ( 65)-0.0033041
( 209) 0.0032064 ( 152) 0.0027429 ( 124)-0.0026560 ( 167)-0.0026029 ( 166)-0.0023815 ( 17) 0.0020257 ( 156)-0.0015163
( 178) 0.0013569 ( 154) 0.0008266 ( 153)-0.0008151 ( 136)-0.0007434 ( 111) 0.0007375 ( 204)-0.0005883 ( 170)-0.0004256
( 140) 0.0003072 (
Final one electron symbolic density matrix:
1 2 3 4 5
1 0.198048D+01
2 0.000000D+00 0.189290D+01
3 0.000000D+00 0.000000D+00 0.978876D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.899926D-01
5 -0.426345D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.506868D-01
6 0.000000D+00 0.000000D+00 0.765157D-07 0.000000D+00 0.000000D+00
6
6 0.706620D-02
MCSCF converged.
Compute integral first derivatives.
... and contract with generalized density number 0.
Use density number 0.
RysSet: KIntrp= 5158 KCalc= 0 KAssym= 13310
TWLDRV: FMTGEN WAS CALLED 45943 TIMES.
Compute integral first derivatives.
DF integral derivatives using scalar Rys method.
Standard cutoffs used.
PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20
DPHNIX: FAST PASSES= 0
RysSet: KIntrp= 0 KCalc= 0 KAssym= 0
***** AXES RESTORED TO ORIGINAL SET *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001648678 0.000000000 0.002218332
2 6 -0.001648678 0.000000000 -0.002218332
3 6 0.001051988 0.000384074 0.003342371
4 6 0.001051988 0.000384074 -0.003342371
5 6 0.001051988 -0.000384074 0.003342371
6 6 0.001051988 -0.000384074 -0.003342371
7 1 0.000230171 0.000000000 -0.000133049
8 1 0.000230171 0.000000000 0.000133049
9 1 -0.000342734 -0.000050539 -0.000152574
10 1 -0.000342734 -0.000050539 0.000152574
11 1 -0.000342734 0.000050539 -0.000152574
12 1 -0.000342734 0.000050539 0.000152574
-------------------------------------------------------------------
MAX 0.003342371 RMS 0.001350878
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
X
X 1 -0.008465( 1)
X 1 0.000000( 2) 2 -0.003521( 16)
X 2 0.000000( 3) 1 -0.003521( 17) 3 0.000000( 30) 0
1 C 1 -0.001672( 4) 3 -0.003661( 18) 4 0.000000( 31) 0
2 C 2 -0.001672( 5) 4 -0.003661( 19) 3 0.000000( 32) 0
3 C 1 -0.000403( 6) 2 -0.007215( 20) 4 -0.001403( 33) 0
4 C 2 -0.000403( 7) 1 -0.007215( 21) 3 0.001403( 34) 0
5 C 1 -0.000403( 8) 2 -0.007215( 22) 4 0.001403( 35) 0
6 C 2 -0.000403( 9) 1 -0.007215( 23) 3 -0.001403( 36) 0
7 H 1 0.000263( 10) 3 0.000140( 24) 4 0.000000( 37) 0
8 H 2 0.000263( 11) 4 0.000140( 25) 3 0.000000( 38) 0
9 H 7 0.000307( 12) 5 0.000113( 26) 6 -0.000325( 39) 0
10 H 8 0.000307( 13) 6 0.000113( 27) 5 0.000325( 40) 0
11 H 9 0.000307( 14) 5 0.000113( 28) 6 0.000325( 41) 0
12 H 10 0.000307( 15) 6 0.000113( 29) 5 -0.000325( 42) 0
------------------------------------------------------------------------
MAX 0.008464877 RMS 0.002872834
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
0Berny optimization.
Search for a local minimum.
0Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
0Update second derivatives using information from points 1 2
Trust test= 8.40D-01 RLast= 4.33D-02 DXMaxT set to 1.30D-01
0The second derivative matrix:
rxx rxc1 rxc3 rh1 rh3
rxx 1.37988
rxc1 0.08971 1.19717
rxc3 0.02632 0.45090 0.82669
rh1 -0.00915 -0.59003 -0.00606 0.66158
rh3 -0.01231 -0.00225 -0.00217 0.00079 1.38862
ah3 -0.00050 0.01424 -0.01122 0.00004 -0.00038
dh3 0.04912 0.00768 0.01785 -0.00091 -0.00837
acxx 0.98603 0.73903 -0.08688 -0.58510 0.00149
ah1 -0.01140 -0.43163 0.06056 0.54030 0.00136
ah3 dh3 acxx ah1
ah3 1.27571
dh3 0.02298 0.22463
acxx 0.40913 0.08574 5.82546
ah1 0.00036 -0.03091 -1.57726 2.18140
Eigenvalues --- 0.16594 0.22075 0.63871 0.96549 1.28769
Eigenvalues --- 1.38858 1.46065 1.99129 6.84204
RFO step: Lambda=-3.85962751D-05.
Quartic linear search produced a step of -0.13188.
0Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rxx 2.64196 -0.00846 -0.00420 -0.00173 -0.00593 2.63603
rxc1 1.84917 -0.00334 -0.00061 -0.00276 -0.00337 1.84580
rxc3 2.22798 -0.00161 -0.00073 0.00072 -0.00001 2.22797
rh1 3.75596 0.00053 0.00027 -0.00269 -0.00242 3.75354
rh3 2.06079 0.00123 0.00011 0.00070 0.00081 2.06160
ah3 2.31537 0.00045 -0.00019 0.00046 0.00027 2.31564
dh3 3.23817 0.00130 -0.00347 0.00909 0.00561 3.24379
acxx 0.08923 -0.00732 0.00124 -0.00129 -0.00005 0.08918
ah1 0.38315 0.00028 0.00052 -0.00044 0.00008 0.38324
0 Item Value Threshold Converged?
0Maximum Force 0.008465 0.000450 NO
RMS Force 0.003983 0.000300 NO
Maximum Displacement 0.005927 0.001800 NO
RMS Displacement 0.003066 0.001200 NO
Predicted change in Energy=-3.248806D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 X
2 X 1 1.394927( 1)
3 X 1 1.000000( 2) 2 90.000( 16)
4 X 2 1.000000( 3) 1 90.000( 17) 3 0.000( 30) 0
5 1 C 1 0.976756( 4) 3 5.110( 18) 4 180.000( 31) 0
6 2 C 2 0.976756( 5) 4 5.110( 19) 3 180.000( 32) 0
7 3 C 1 1.178993( 6) 2 90.000( 20) 4 90.000( 33) 0
8 4 C 2 1.178993( 7) 1 90.000( 21) 3 -90.000( 34) 0
9 5 C 1 1.178993( 8) 2 90.000( 22) 4 -90.000( 35) 0
10 6 C 2 1.178993( 9) 1 90.000( 23) 3 90.000( 36) 0
11 7 H 1 1.986286( 10) 3 21.958( 24) 4 180.000( 37) 0
12 8 H 2 1.986286( 11) 4 21.958( 25) 3 180.000( 38) 0
13 9 H 7 1.090953( 12) 5 132.676( 26) 6 -185.855( 39) 0
14 10 H 8 1.090953( 13) 6 132.676( 27) 5 185.855( 40) 0
15 11 H 9 1.090953( 14) 5 132.676( 28) 6 185.855( 41) 0
16 12 H 10 1.090953( 15) 6 132.676( 29) 5 -185.855( 42) 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 1.394927
3 -1 1.000000 0.000000 0.000000
4 -1 1.000000 0.000000 1.394927
5 6 0.972875 0.000000 -0.086995
6 6 0.972875 0.000000 1.481922
7 6 0.000000 -1.178993 0.000000
8 6 0.000000 -1.178993 1.394927
9 6 0.000000 1.178993 0.000000
10 6 0.000000 1.178993 1.394927
11 1 1.842199 0.000000 -0.742722
12 1 1.842199 0.000000 2.137649
13 1 -0.561875 -1.731349 -0.754571
14 1 -0.561875 -1.731349 2.149498
15 1 -0.561875 1.731349 -0.754571
16 1 -0.561875 1.731349 2.149498
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 X 0.000000
2 X 1.394927 0.000000
3 X 1.000000 1.716340 0.000000
4 X 1.716340 1.000000 1.394927 0.000000
5 C 0.976756 1.772732 0.091125 1.482170 0.000000
6 C 1.772732 0.976756 1.482170 0.091125 1.568916
7 C 1.178993 1.826430 1.545970 2.082269 1.531038
8 C 1.826430 1.178993 2.082269 1.545970 2.128991
9 C 1.178993 1.826430 1.545970 2.082269 1.531038
10 C 1.826430 1.178993 2.082269 1.545970 2.128991
11 H 1.986286 2.821921 1.122914 2.297573 1.088900
12 H 2.821921 1.986286 2.297573 1.122914 2.388465
13 H 1.970445 2.816668 2.450796 3.171335 2.408046
14 H 2.816668 1.970445 3.171335 2.450796 3.217907
15 H 1.970445 2.816668 2.450796 3.171335 2.408046
16 H 2.816668 1.970445 3.171335 2.450796 3.217907
6 7 8 9 10
6 C 0.000000
7 C 2.128991 0.000000
8 C 1.531038 1.394927 0.000000
9 C 2.128991 2.357985 2.739693 0.000000
10 C 1.531038 2.739693 2.357985 1.394927 0.000000
11 H 2.388465 2.309839 3.058311 2.309839 3.058311
12 H 1.088900 3.058311 2.309839 3.058311 2.309839
13 H 3.217907 1.090953 2.289355 3.058623 3.661439
14 H 2.408046 2.289355 1.090953 3.661439 3.058623
15 H 3.217907 3.058623 3.661439 1.090953 2.289355
16 H 2.408046 3.661439 3.058623 2.289355 1.090953
11 12 13 14 15
11 H 0.000000
12 H 2.880371 0.000000
13 H 2.962648 4.140300 0.000000
14 H 4.140300 2.962648 2.904069 0.000000
15 H 2.962648 4.140300 3.462699 4.519281 0.000000
16 H 4.140300 2.962648 4.519281 3.462699 2.904069
16
16 H 0.000000
Interatomic angles:
X2-X1-X3= 90. X1-X2-X4= 90. X2-X1-C5= 95.1098
X3-X1-C5= 5.1098 X1-X2-C6= 95.1098 X4-X2-C6= 5.1098
X2-X1-C7= 90. X3-X1-C7= 90. C5-X1-C7= 90.
X1-X2-C8= 90. X4-X2-C8= 90. C6-X2-C8= 90.
X2-X1-C9= 90. X3-X1-C9= 90. C5-X1-C9= 90.
C7-X1-C9=180. X1-X2-C10= 90. X4-X2-C10= 90.
C6-X2-C10= 90. C8-X2-C10=180. X2-X1-H11=111.9579
X3-X1-H11= 21.9579 C5-X1-H11= 16.8481 C7-X1-H11= 90.
C9-X1-H11= 90. X1-X2-H12=111.9579 X4-X2-H12= 21.9579
C6-X2-H12= 16.8481 C8-X2-H12= 90. C10-X2-H12= 90.
X1-C7-H13=120.4181 X2-C8-H14=120.4181 X1-C9-H15=120.4181
X2-C10-H16=120.4181
STOICHIOMETRY C6H6(1+,2)
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 -0.784458 0.660699
2 6 0.000000 0.784458 0.660699
3 6 -1.178993 -0.697464 -0.312176
4 6 -1.178993 0.697464 -0.312176
5 6 1.178993 -0.697464 -0.312176
6 6 1.178993 0.697464 -0.312176
7 1 0.000000 -1.440185 1.530023
8 1 0.000000 1.440185 1.530023
9 1 -1.731349 -1.452035 -0.874051
10 1 -1.731349 1.452035 -0.874051
11 1 1.731349 -1.452035 -0.874051
12 1 1.731349 1.452035 -0.874051
----------------------------------------------------------
Rotational constants (GHZ): 6.8526461 4.9666006 3.8993963
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: STO-3G (S, S=P, 5D, 7F)
There are 11 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 11 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.014.
Integral buffers will be 262144 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
36 basis functions 108 primitive gaussians
21 alpha electrons 20 beta electrons
nuclear repulsion energy 209.5705927829 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 1.759D-01
DipDrv: MaxL=4.
DipDrv: will hold 34 matrices at once.
Initial guess read from the read-write file:
Guess basis functions will be translated to current atomic coordinates.
INITIAL GUESS ORBITAL SYMMETRIES.
OCCUPIED (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1)
(A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1)
(B1)
VIRTUAL (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2)
(B2) (A1) (B2) (A2) (B2)
Alpha deviation from unit magnitude is 6.66D-16 for orbital 29.
Alpha deviation from orthogonality is 5.55D-16 for orbitals 30 14.
ENTER MCSCF PROGRAM
NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18
NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12
USED ACCURACY IN CHECKING CONVEGERGENCE = 0.00000001
Memory needed for INCORE Integr.: 484255
In this calculation Integrals are Kept in Core
Integral file not found: evaluate integrals
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=0 JSym2E=0.
Symmetry not used in FoFDir.
2ND ORD PT ENERGY CV -0.000003 CU -0.000032 UV -0.000008
TOTAL -227.583926
ITN= 1 MaxIt= 64 E= -227.5838827886 DE=-2.28D+02 Acc= 1.00D-08
ITN= 2 MaxIt= 64 E= -227.5839323612 DE=-4.96D-05 Acc= 1.00D-08
ITN= 3 MaxIt= 64 E= -227.5839349817 DE=-2.62D-06 Acc= 1.00D-08
ITN= 4 MaxIt= 64 E= -227.5839354647 DE=-4.83D-07 Acc= 1.00D-08
ITN= 5 MaxIt= 64 E= -227.5839355895 DE=-1.25D-07 Acc= 1.00D-08
ITN= 6 MaxIt= 64 E= -227.5839356258 DE=-3.63D-08 Acc= 1.00D-08
ITN= 7 MaxIt= 64 E= -227.5839356369 DE=-1.11D-08 Acc= 1.00D-08
ITN= 8 MaxIt= 64 E= -227.5839356403 DE=-3.45D-09 Acc= 1.00D-08
... DO AN EXTRA-ITERATION FOR FINAL PRINTING
( 1) EIGENVALUE -0.22758394E+03
( 1)-0.9596618 ( 20)-0.1439927 ( 22) 0.1421905 ( 18) 0.1077247 ( 48)-0.0887666 ( 23)-0.0822918 ( 19) 0.0688597
( 78)-0.0414506 ( 133)-0.0344406 ( 26) 0.0326060 ( 74) 0.0308042 ( 52)-0.0240173 ( 94) 0.0170665 ( 61)-0.0169593
( 98)-0.0118923 ( 100) 0.0106211 ( 168)-0.0096457 ( 92)-0.0095322 ( 102) 0.0086811 ( 87)-0.0080506 ( 81)-0.0078633
( 199)-0.0062369 ( 181)-0.0058309 ( 64) 0.0056077 ( 8)-0.0055270 ( 201) 0.0052589 ( 113)-0.0051183 ( 91) 0.0050523
( 93)-0.0049020 ( 24)-0.0046004 ( 200) 0.0044715 ( 62)-0.0043355 ( 60) 0.0042185 ( 80)-0.0033063 ( 65) 0.0032935
( 209)-0.0031856 ( 152)-0.0027583 ( 124) 0.0026456 ( 167) 0.0026091 ( 166) 0.0023775 ( 17)-0.0022214 ( 156) 0.0015155
( 178)-0.0013533 ( 154)-0.0008304 ( 153) 0.0008211 ( 136) 0.0007451 ( 111)-0.0007221 ( 204) 0.0005894 ( 170) 0.0004300
( 140)-0.0003115 (
Final one electron symbolic density matrix:
1 2 3 4 5
1 0.198043D+01
2 0.000000D+00 0.189376D+01
3 0.000000D+00 0.000000D+00 0.979315D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.892869D-01
5 -0.491210D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.501609D-01
6 0.000000D+00 0.000000D+00 -0.716207D-06 0.000000D+00 0.000000D+00
6
6 0.705143D-02
MCSCF converged.
Compute integral first derivatives.
... and contract with generalized density number 0.
Use density number 0.
RysSet: KIntrp= 5168 KCalc= 0 KAssym= 13300
TWLDRV: FMTGEN WAS CALLED 45971 TIMES.
Compute integral first derivatives.
DF integral derivatives using scalar Rys method.
Standard cutoffs used.
PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20
DPHNIX: FAST PASSES= 0
RysSet: KIntrp= 0 KCalc= 0 KAssym= 0
***** AXES RESTORED TO ORIGINAL SET *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000080457 0.000000000 -0.000810465
2 6 0.000080457 0.000000000 0.000810465
3 6 -0.000107567 -0.000150324 -0.000585182
4 6 -0.000107567 -0.000150324 0.000585182
5 6 -0.000107567 0.000150324 -0.000585182
6 6 -0.000107567 0.000150324 0.000585182
7 1 -0.000047114 0.000000000 0.000076050
8 1 -0.000047114 0.000000000 -0.000076050
9 1 0.000090895 0.000055039 0.000064803
10 1 0.000090895 0.000055039 -0.000064803
11 1 0.000090895 -0.000055039 0.000064803
12 1 0.000090895 -0.000055039 -0.000064803
-------------------------------------------------------------------
MAX 0.000810465 RMS 0.000284363
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
X
X 1 0.001775( 1)
X 1 0.000000( 2) 2 0.001221( 16)
X 2 0.000000( 3) 1 0.001221( 17) 3 0.000000( 30) 0
1 C 1 0.000131( 4) 3 0.001420( 18) 4 0.000000( 31) 0
2 C 2 0.000131( 5) 4 0.001420( 19) 3 0.000000( 32) 0
3 C 1 0.000104( 6) 2 0.001196( 20) 4 0.000017( 33) 0
4 C 2 0.000104( 7) 1 0.001196( 21) 3 -0.000017( 34) 0
5 C 1 0.000104( 8) 2 0.001196( 22) 4 -0.000017( 35) 0
6 C 2 0.000104( 9) 1 0.001196( 23) 3 0.000017( 36) 0
7 H 1 -0.000072( 10) 3 -0.000199( 24) 4 0.000000( 37) 0
8 H 2 -0.000072( 11) 4 -0.000199( 25) 3 0.000000( 38) 0
9 H 7 -0.000120( 12) 5 -0.000043( 26) 6 0.000042( 39) 0
10 H 8 -0.000120( 13) 6 -0.000043( 27) 5 -0.000042( 40) 0
11 H 9 -0.000120( 14) 5 -0.000043( 28) 6 -0.000042( 41) 0
12 H 10 -0.000120( 15) 6 -0.000043( 29) 5 0.000042( 42) 0
------------------------------------------------------------------------
MAX 0.001775174 RMS 0.000619636
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
0Berny optimization.
Search for a local minimum.
0Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
0Update second derivatives using information from points 1 2 3
Trust test= 8.73D-01 RLast= 9.20D-03 DXMaxT set to 5.00D-02
0The second derivative matrix:
rxx rxc1 rxc3 rh1 rh3
rxx 1.52108
rxc1 0.15008 1.21532
rxc3 0.04318 0.46125 0.82690
rh1 0.01239 -0.58774 0.00018 0.65761
rh3 -0.04082 -0.01532 -0.00434 -0.00639 1.39389
ah3 -0.01174 0.00947 -0.01203 -0.00288 0.00156
dh3 -0.04276 -0.01220 0.00144 -0.00418 0.01294
acxx 1.11160 0.80595 -0.08566 -0.53645 -0.01519
ah1 -0.02232 -0.43981 0.06091 0.53478 0.00335
ah3 dh3 acxx ah1
ah3 1.27635
dh3 0.03016 0.24394
acxx 0.40412 -0.01946 5.82371
ah1 0.00133 -0.01350 -1.58096 2.18084
Eigenvalues --- 0.15857 0.24192 0.63838 0.97325 1.30473
Eigenvalues --- 1.39152 1.51127 2.02103 6.89898
RFO step: Lambda=-9.77006417D-07.
Quartic linear search produced a step of -0.15273.
0Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rxx 2.63603 0.00178 0.00091 -0.00002 0.00088 2.63691
rxc1 1.84580 0.00026 0.00052 -0.00120 -0.00069 1.84511
rxc3 2.22797 0.00042 0.00000 0.00083 0.00083 2.22880
rh1 3.75354 -0.00014 0.00037 -0.00093 -0.00056 3.75298
rh3 2.06160 -0.00048 -0.00012 -0.00017 -0.00029 2.06131
ah3 2.31564 -0.00017 -0.00004 -0.00016 -0.00020 2.31543
dh3 3.24379 -0.00017 -0.00086 0.00025 -0.00061 3.24318
acxx 0.08918 0.00284 0.00001 0.00035 0.00036 0.08954
ah1 0.38324 -0.00040 -0.00001 0.00008 0.00007 0.38331
0 Item Value Threshold Converged?
0Maximum Force 0.002840 0.000450 NO
RMS Force 0.001151 0.000300 NO
Maximum Displacement 0.000885 0.001800 YES
RMS Displacement 0.000567 0.001200 YES
Predicted change in Energy=-1.440065D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 X
2 X 1 1.395395( 1)
3 X 1 1.000000( 2) 2 90.000( 16)
4 X 2 1.000000( 3) 1 90.000( 17) 3 0.000( 30) 0
5 1 C 1 0.976391( 4) 3 5.130( 18) 4 180.000( 31) 0
6 2 C 2 0.976391( 5) 4 5.130( 19) 3 180.000( 32) 0
7 3 C 1 1.179432( 6) 2 90.000( 20) 4 90.000( 33) 0
8 4 C 2 1.179432( 7) 1 90.000( 21) 3 -90.000( 34) 0
9 5 C 1 1.179432( 8) 2 90.000( 22) 4 -90.000( 35) 0
10 6 C 2 1.179432( 9) 1 90.000( 23) 3 90.000( 36) 0
11 7 H 1 1.985991( 10) 3 21.962( 24) 4 180.000( 37) 0
12 8 H 2 1.985991( 11) 4 21.962( 25) 3 180.000( 38) 0
13 9 H 7 1.090798( 12) 5 132.665( 26) 6 -185.820( 39) 0
14 10 H 8 1.090798( 13) 6 132.665( 27) 5 185.820( 40) 0
15 11 H 9 1.090798( 14) 5 132.665( 28) 6 185.820( 41) 0
16 12 H 10 1.090798( 15) 6 132.665( 29) 5 -185.820( 42) 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 1.395395
3 -1 1.000000 0.000000 0.000000
4 -1 1.000000 0.000000 1.395395
5 6 0.972480 0.000000 -0.087313
6 6 0.972480 0.000000 1.482708
7 6 0.000000 -1.179432 0.000000
8 6 0.000000 -1.179432 1.395395
9 6 0.000000 1.179432 0.000000
10 6 0.000000 1.179432 1.395395
11 1 1.841872 0.000000 -0.742743
12 1 1.841872 0.000000 2.138138
13 1 -0.561222 -1.732225 -0.754513
14 1 -0.561222 -1.732225 2.149909
15 1 -0.561222 1.732225 -0.754513
16 1 -0.561222 1.732225 2.149909
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 X 0.000000
2 X 1.395395 0.000000
3 X 1.000000 1.716720 0.000000
4 X 1.716720 1.000000 1.395395 0.000000
5 C 0.976391 1.773172 0.091547 1.482963 0.000000
6 C 1.773172 0.976391 1.482963 0.091547 1.570021
7 C 1.179432 1.827071 1.546305 2.082832 1.531143
8 C 1.827071 1.179432 2.082832 1.546305 2.129601
9 C 1.179432 1.827071 1.546305 2.082832 1.531143
10 C 1.827071 1.179432 2.082832 1.546305 2.129601
11 H 1.985991 2.822079 1.122682 2.297909 1.088775
12 H 2.822079 1.985991 2.297909 1.122682 2.389242
13 H 1.971006 2.817389 2.450981 3.171770 2.407904
14 H 2.817389 1.971006 3.171770 2.450981 3.218385
15 H 1.971006 2.817389 2.450981 3.171770 2.407904
16 H 2.817389 1.971006 3.171770 2.450981 3.218385
6 7 8 9 10
6 C 0.000000
7 C 2.129601 0.000000
8 C 1.531143 1.395395 0.000000
9 C 2.129601 2.358864 2.740687 0.000000
10 C 1.531143 2.740687 2.358864 1.395395 0.000000
11 H 2.389242 2.309809 3.058625 2.309809 3.058625
12 H 1.088775 3.058625 2.309809 3.058625 2.309809
13 H 3.218385 1.090798 2.289685 3.059740 3.662625
14 H 2.407904 2.289685 1.090798 3.662625 3.059740
15 H 3.218385 3.059740 3.662625 1.090798 2.289685
16 H 2.407904 3.662625 3.059740 2.289685 1.090798
11 12 13 14 15
11 H 0.000000
12 H 2.880882 0.000000
13 H 2.962365 4.140399 0.000000
14 H 4.140399 2.962365 2.904422 0.000000
15 H 2.962365 4.140399 3.464450 4.520850 0.000000
16 H 4.140399 2.962365 4.520850 3.464450 2.904422
16
16 H 0.000000
Interatomic angles:
X2-X1-X3= 90. X1-X2-X4= 90. X2-X1-C5= 95.1305
X3-X1-C5= 5.1305 X1-X2-C6= 95.1305 X4-X2-C6= 5.1305
X2-X1-C7= 90. X3-X1-C7= 90. C5-X1-C7= 90.
X1-X2-C8= 90. X4-X2-C8= 90. C6-X2-C8= 90.
X2-X1-C9= 90. X3-X1-C9= 90. C5-X1-C9= 90.
C7-X1-C9=180. X1-X2-C10= 90. X4-X2-C10= 90.
C6-X2-C10= 90. C8-X2-C10=180. X2-X1-H11=111.962
X3-X1-H11= 21.962 C5-X1-H11= 16.8315 C7-X1-H11= 90.
C9-X1-H11= 90. X1-X2-H12=111.962 X4-X2-H12= 21.962
C6-X2-H12= 16.8315 C8-X2-H12= 90. C10-X2-H12= 90.
X1-C7-H13=120.4495 X2-C8-H14=120.4495 X1-C9-H15=120.4495
X2-C10-H16=120.4495
STOICHIOMETRY C6H6(1+,2)
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 -0.785010 0.660370
2 6 0.000000 0.785010 0.660370
3 6 -1.179432 -0.697698 -0.312110
4 6 -1.179432 0.697698 -0.312110
5 6 1.179432 -0.697698 -0.312110
6 6 1.179432 0.697698 -0.312110
7 1 0.000000 -1.440441 1.529762
8 1 0.000000 1.440441 1.529762
9 1 -1.732225 -1.452211 -0.873332
10 1 -1.732225 1.452211 -0.873332
11 1 1.732225 -1.452211 -0.873332
12 1 1.732225 1.452211 -0.873332
----------------------------------------------------------
Rotational constants (GHZ): 6.8506989 4.9645086 3.8963311
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: STO-3G (S, S=P, 5D, 7F)
There are 11 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 11 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.014.
Integral buffers will be 262144 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
36 basis functions 108 primitive gaussians
21 alpha electrons 20 beta electrons
nuclear repulsion energy 209.5252786116 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 1.761D-01
DipDrv: MaxL=4.
DipDrv: will hold 34 matrices at once.
Initial guess read from the read-write file:
Guess basis functions will be translated to current atomic coordinates.
INITIAL GUESS ORBITAL SYMMETRIES.
OCCUPIED (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1)
(A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1)
(B1)
VIRTUAL (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2)
(B2) (A1) (B2) (A2) (B2)
Alpha deviation from unit magnitude is 6.66D-16 for orbital 11.
Alpha deviation from orthogonality is 5.69D-16 for orbitals 34 29.
ENTER MCSCF PROGRAM
NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18
NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12
USED ACCURACY IN CHECKING CONVEGERGENCE = 0.00000001
Memory needed for INCORE Integr.: 484255
In this calculation Integrals are Kept in Core
Integral file not found: evaluate integrals
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=0 JSym2E=0.
Symmetry not used in FoFDir.
2ND ORD PT ENERGY CV 0.000000 CU -0.000002 UV 0.000000
TOTAL -227.583936
ITN= 1 MaxIt= 64 E= -227.5839340365 DE=-2.28D+02 Acc= 1.00D-08
ITN= 2 MaxIt= 64 E= -227.5839367589 DE=-2.72D-06 Acc= 1.00D-08
ITN= 3 MaxIt= 64 E= -227.5839369515 DE=-1.93D-07 Acc= 1.00D-08
ITN= 4 MaxIt= 64 E= -227.5839369820 DE=-3.04D-08 Acc= 1.00D-08
ITN= 5 MaxIt= 64 E= -227.5839369886 DE=-6.64D-09 Acc= 1.00D-08
... DO AN EXTRA-ITERATION FOR FINAL PRINTING
( 1) EIGENVALUE -0.22758394E+03
( 1)-0.9596130 ( 20)-0.1441082 ( 22) 0.1423253 ( 18) 0.1077958 ( 48)-0.0888813 ( 23)-0.0822705 ( 19) 0.0688298
( 78)-0.0414192 ( 133)-0.0344263 ( 26) 0.0326226 ( 74) 0.0307722 ( 52)-0.0239909 ( 94) 0.0170765 ( 61)-0.0169453
( 98)-0.0118987 ( 100) 0.0106143 ( 168)-0.0096431 ( 92)-0.0095286 ( 102) 0.0086897 ( 87)-0.0080503 ( 81)-0.0078816
( 199)-0.0062378 ( 181)-0.0058333 ( 64) 0.0055910 ( 8)-0.0055213 ( 201) 0.0052611 ( 113)-0.0051252 ( 91) 0.0050504
( 93)-0.0049020 ( 24)-0.0045892 ( 200) 0.0044699 ( 62)-0.0043417 ( 60) 0.0042072 ( 65) 0.0033046 ( 80)-0.0032972
( 209)-0.0031897 ( 152)-0.0027564 ( 124) 0.0026451 ( 167) 0.0026053 ( 166) 0.0023749 ( 17)-0.0022037 ( 156) 0.0015144
( 178)-0.0013532 ( 154)-0.0008293 ( 153) 0.0008208 ( 136) 0.0007436 ( 111)-0.0007208 ( 204) 0.0005897 ( 170) 0.0004300
( 140)-0.0003096 (
Final one electron symbolic density matrix:
1 2 3 4 5
1 0.198044D+01
2 0.000000D+00 0.189361D+01
3 0.000000D+00 0.000000D+00 0.979256D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.893946D-01
5 0.154175D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.502543D-01
6 0.000000D+00 0.000000D+00 -0.105796D-04 0.000000D+00 0.000000D+00
6
6 0.704555D-02
MCSCF converged.
Compute integral first derivatives.
... and contract with generalized density number 0.
Use density number 0.
RysSet: KIntrp= 5166 KCalc= 0 KAssym= 13302
TWLDRV: FMTGEN WAS CALLED 45968 TIMES.
Compute integral first derivatives.
DF integral derivatives using scalar Rys method.
Standard cutoffs used.
PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20
DPHNIX: FAST PASSES= 0
RysSet: KIntrp= 0 KCalc= 0 KAssym= 0
***** AXES RESTORED TO ORIGINAL SET *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000038938 0.000000000 0.000137131
2 6 -0.000038938 0.000000000 -0.000137131
3 6 0.000019368 0.000021992 0.000036070
4 6 0.000019368 0.000021992 -0.000036070
5 6 0.000019368 -0.000021992 0.000036070
6 6 0.000019368 -0.000021992 -0.000036070
7 1 0.000042417 0.000000000 -0.000009350
8 1 0.000042417 0.000000000 0.000009349
9 1 -0.000021107 -0.000011287 -0.000020858
10 1 -0.000021107 -0.000011287 0.000020858
11 1 -0.000021107 0.000011287 -0.000020858
12 1 -0.000021107 0.000011287 0.000020858
-------------------------------------------------------------------
MAX 0.000137131 RMS 0.000039821
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
X
X 1 -0.000158( 1)
X 1 0.000000( 2) 2 -0.000273( 16)
X 2 0.000000( 3) 1 -0.000273( 17) 3 0.000000( 30) 0
1 C 1 -0.000046( 4) 3 -0.000246( 18) 4 0.000000( 31) 0
2 C 2 -0.000046( 5) 4 -0.000246( 19) 3 0.000000( 32) 0
3 C 1 -0.000013( 6) 2 -0.000034( 20) 4 0.000010( 33) 0
4 C 2 -0.000013( 7) 1 -0.000034( 21) 3 -0.000010( 34) 0
5 C 1 -0.000013( 8) 2 -0.000034( 22) 4 -0.000010( 35) 0
6 C 2 -0.000013( 9) 1 -0.000034( 23) 3 0.000010( 36) 0
7 H 1 0.000043( 10) 3 -0.000027( 24) 4 0.000000( 37) 0
8 H 2 0.000043( 11) 4 -0.000027( 25) 3 0.000000( 38) 0
9 H 7 0.000031( 12) 5 0.000000( 26) 6 -0.000010( 39) 0
10 H 8 0.000031( 13) 6 0.000000( 27) 5 0.000010( 40) 0
11 H 9 0.000031( 14) 5 0.000000( 28) 6 0.000010( 41) 0
12 H 10 0.000031( 15) 6 0.000000( 29) 5 -0.000010( 42) 0
------------------------------------------------------------------------
MAX 0.000272602 RMS 0.000086419
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
0Berny optimization.
Search for a local minimum.
0Step number 4 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
0Update second derivatives using information from points 1 2 3 4
Trust test= 9.37D-01 RLast= 1.70D-03 DXMaxT set to 5.00D-02
0The second derivative matrix:
rxx rxc1 rxc3 rh1 rh3
rxx 1.59860
rxc1 0.13854 1.19054
rxc3 0.08954 0.46565 0.85039
rh1 -0.03331 -0.58664 -0.02489 0.67792
rh3 -0.07689 -0.00096 -0.03094 0.01529 1.40953
ah3 -0.02270 0.00691 -0.01630 0.00165 0.00769
dh3 -0.05555 -0.00149 -0.01256 0.01886 0.02808
acxx 1.27884 0.74715 0.02252 -0.59840 -0.06494
ah1 -0.02132 -0.44839 0.06756 0.52648 0.00072
ah3 dh3 acxx ah1
ah3 1.27717
dh3 0.03341 0.22741
acxx 0.37777 -0.11601 5.90380
ah1 0.00030 -0.00956 -1.57240 2.18176
Eigenvalues --- 0.17879 0.22989 0.63466 0.94511 1.30242
Eigenvalues --- 1.39909 1.53511 2.07014 7.02191
RFO step: Lambda=-3.20174492D-08.
Quartic linear search produced a step of -0.11546.
0Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rxx 2.63691 -0.00016 -0.00010 0.00009 -0.00001 2.63690
rxc1 1.84511 -0.00009 0.00008 -0.00001 0.00007 1.84518
rxc3 2.22880 -0.00005 -0.00010 0.00002 -0.00008 2.22872
rh1 3.75298 0.00009 0.00006 0.00012 0.00018 3.75316
rh3 2.06131 0.00012 0.00003 0.00004 0.00007 2.06138
ah3 2.31543 0.00000 0.00002 0.00000 0.00002 2.31545
dh3 3.24318 0.00004 0.00007 0.00005 0.00012 3.24330
acxx 0.08954 -0.00049 -0.00004 -0.00005 -0.00009 0.08945
ah1 0.38331 -0.00005 -0.00001 -0.00011 -0.00012 0.38319
0 Item Value Threshold Converged?
0Maximum Force 0.000491 0.000450 NO
RMS Force 0.000184 0.000300 YES
Maximum Displacement 0.000183 0.001800 YES
RMS Displacement 0.000098 0.001200 YES
Predicted change in Energy=-3.932705D-08
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 X
2 X 1 1.395387( 1)
3 X 1 1.000000( 2) 2 90.000( 16)
4 X 2 1.000000( 3) 1 90.000( 17) 3 0.000( 30) 0
5 1 C 1 0.976428( 4) 3 5.125( 18) 4 180.000( 31) 0
6 2 C 2 0.976428( 5) 4 5.125( 19) 3 180.000( 32) 0
7 3 C 1 1.179390( 6) 2 90.000( 20) 4 90.000( 33) 0
8 4 C 2 1.179390( 7) 1 90.000( 21) 3 -90.000( 34) 0
9 5 C 1 1.179390( 8) 2 90.000( 22) 4 -90.000( 35) 0
10 6 C 2 1.179390( 9) 1 90.000( 23) 3 90.000( 36) 0
11 7 H 1 1.986088( 10) 3 21.955( 24) 4 180.000( 37) 0
12 8 H 2 1.986088( 11) 4 21.955( 25) 3 180.000( 38) 0
13 9 H 7 1.090837( 12) 5 132.666( 26) 6 -185.827( 39) 0
14 10 H 8 1.090837( 13) 6 132.666( 27) 5 185.827( 40) 0
15 11 H 9 1.090837( 14) 5 132.666( 28) 6 185.827( 41) 0
16 12 H 10 1.090837( 15) 6 132.666( 29) 5 -185.827( 42) 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 1.395387
3 -1 1.000000 0.000000 0.000000
4 -1 1.000000 0.000000 1.395387
5 6 0.972524 0.000000 -0.087226
6 6 0.972524 0.000000 1.482613
7 6 0.000000 -1.179390 0.000000
8 6 0.000000 -1.179390 1.395387
9 6 0.000000 1.179390 0.000000
10 6 0.000000 1.179390 1.395387
11 1 1.842050 0.000000 -0.742561
12 1 1.842050 0.000000 2.137948
13 1 -0.561318 -1.732102 -0.754557
14 1 -0.561318 -1.732102 2.149945
15 1 -0.561318 1.732102 -0.754557
16 1 -0.561318 1.732102 2.149945
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 X 0.000000
2 X 1.395387 0.000000
3 X 1.000000 1.716714 0.000000
4 X 1.716714 1.000000 1.395387 0.000000
5 C 0.976428 1.773117 0.091451 1.482868 0.000000
6 C 1.773117 0.976428 1.482868 0.091451 1.569838
7 C 1.179390 1.827038 1.546273 2.082803 1.531134
8 C 1.827038 1.179390 2.082803 1.546273 2.129532
9 C 1.179390 1.827038 1.546273 2.082803 1.531134
10 C 1.827038 1.179390 2.082803 1.546273 2.129532
11 H 1.986088 2.822051 1.122695 2.297797 1.088825
12 H 2.822051 1.986088 2.297797 1.122695 2.389032
13 H 1.970942 2.817360 2.450969 3.171775 2.407941
14 H 2.817360 1.970942 3.171775 2.450969 3.218351
15 H 1.970942 2.817360 2.450969 3.171775 2.407941
16 H 2.817360 1.970942 3.171775 2.450969 3.218351
6 7 8 9 10
6 C 0.000000
7 C 2.129532 0.000000
8 C 1.531134 1.395387 0.000000
9 C 2.129532 2.358781 2.740612 0.000000
10 C 1.531134 2.740612 2.358781 1.395387 0.000000
11 H 2.389032 2.309872 3.058583 2.309872 3.058583
12 H 1.088825 3.058583 2.309872 3.058583 2.309872
13 H 3.218351 1.090837 2.289723 3.059611 3.662530
14 H 2.407941 2.289723 1.090837 3.662530 3.059611
15 H 3.218351 3.059611 3.662530 1.090837 2.289723
16 H 2.407941 3.662530 3.059611 2.289723 1.090837
11 12 13 14 15
11 H 0.000000
12 H 2.880509 0.000000
13 H 2.962516 4.140404 0.000000
14 H 4.140404 2.962516 2.904502 0.000000
15 H 2.962516 4.140404 3.464204 4.520713 0.000000
16 H 4.140404 2.962516 4.520713 3.464204 2.904502
16
16 H 0.000000
Interatomic angles:
X2-X1-X3= 90. X1-X2-X4= 90. X2-X1-C5= 95.1251
X3-X1-C5= 5.1251 X1-X2-C6= 95.1251 X4-X2-C6= 5.1251
X2-X1-C7= 90. X3-X1-C7= 90. C5-X1-C7= 90.
X1-X2-C8= 90. X4-X2-C8= 90. C6-X2-C8= 90.
X2-X1-C9= 90. X3-X1-C9= 90. C5-X1-C9= 90.
C7-X1-C9=180. X1-X2-C10= 90. X4-X2-C10= 90.
C6-X2-C10= 90. C8-X2-C10=180. X2-X1-H11=111.9552
X3-X1-H11= 21.9552 C5-X1-H11= 16.83 C7-X1-H11= 90.
C9-X1-H11= 90. X1-X2-H12=111.9552 X4-X2-H12= 21.9552
C6-X2-H12= 16.83 C8-X2-H12= 90. C10-X2-H12= 90.
X1-C7-H13=120.4433 X2-C8-H14=120.4433 X1-C9-H15=120.4433
X2-C10-H16=120.4433
STOICHIOMETRY C6H6(1+,2)
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 -0.784919 0.660402
2 6 0.000000 0.784919 0.660402
3 6 -1.179390 -0.697694 -0.312122
4 6 -1.179390 0.697694 -0.312122
5 6 1.179390 -0.697694 -0.312122
6 6 1.179390 0.697694 -0.312122
7 1 0.000000 -1.440255 1.529928
8 1 0.000000 1.440255 1.529928
9 1 -1.732102 -1.452251 -0.873440
10 1 -1.732102 1.452251 -0.873440
11 1 1.732102 -1.452251 -0.873440
12 1 1.732102 1.452251 -0.873440
----------------------------------------------------------
Rotational constants (GHZ): 6.8508049 4.9646676 3.8966533
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: STO-3G (S, S=P, 5D, 7F)
There are 11 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 11 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.014.
Integral buffers will be 262144 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
36 basis functions 108 primitive gaussians
21 alpha electrons 20 beta electrons
nuclear repulsion energy 209.5288427828 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 1.761D-01
DipDrv: MaxL=4.
DipDrv: will hold 34 matrices at once.
Initial guess read from the read-write file:
Guess basis functions will be translated to current atomic coordinates.
INITIAL GUESS ORBITAL SYMMETRIES.
OCCUPIED (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1)
(A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1)
(B1)
VIRTUAL (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2)
(B2) (A1) (B2) (A2) (B2)
Alpha deviation from unit magnitude is 4.44D-16 for orbital 4.
Alpha deviation from orthogonality is 7.15D-16 for orbitals 34 9.
ENTER MCSCF PROGRAM
NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18
NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12
USED ACCURACY IN CHECKING CONVEGERGENCE = 0.00000001
Memory needed for INCORE Integr.: 484255
In this calculation Integrals are Kept in Core
Integral file not found: evaluate integrals
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=0 JSym2E=0.
Symmetry not used in FoFDir.
2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000
TOTAL -227.583937
ITN= 1 MaxIt= 64 E= -227.5839369480 DE=-2.28D+02 Acc= 1.00D-08
ITN= 2 MaxIt= 64 E= -227.5839370210 DE=-7.30D-08 Acc= 1.00D-08
ITN= 3 MaxIt= 64 E= -227.5839370264 DE=-5.44D-09 Acc= 1.00D-08
... DO AN EXTRA-ITERATION FOR FINAL PRINTING
( 1) EIGENVALUE -0.22758394E+03
( 1) 0.9596111 ( 20) 0.1441078 ( 22)-0.1423225 ( 18)-0.1077933 ( 48) 0.0888728 ( 23) 0.0822810 ( 19)-0.0688524
( 78) 0.0414243 ( 133) 0.0344282 ( 26)-0.0326211 ( 74)-0.0307783 ( 52) 0.0239943 ( 94)-0.0170810 ( 61) 0.0169473
( 98) 0.0118988 ( 100)-0.0106186 ( 168) 0.0096453 ( 92) 0.0095289 ( 102)-0.0086884 ( 87) 0.0080502 ( 81) 0.0078781
( 199) 0.0062380 ( 181) 0.0058339 ( 64)-0.0055935 ( 8) 0.0055324 ( 201)-0.0052618 ( 113) 0.0051240 ( 91)-0.0050513
( 93) 0.0049060 ( 24) 0.0046013 ( 200)-0.0044708 ( 62) 0.0043400 ( 60)-0.0042093 ( 65)-0.0033018 ( 80) 0.0032995
( 209) 0.0031889 ( 152) 0.0027573 ( 124)-0.0026454 ( 167)-0.0026062 ( 166)-0.0023757 ( 17) 0.0022145 ( 156)-0.0015146
( 178) 0.0013533 ( 154) 0.0008299 ( 153)-0.0008213 ( 136)-0.0007447 ( 111) 0.0007211 ( 204)-0.0005898 ( 170)-0.0004298
( 140) 0.0003102 (
Final one electron symbolic density matrix:
1 2 3 4 5
1 0.198044D+01
2 0.000000D+00 0.189361D+01
3 0.000000D+00 0.000000D+00 0.979261D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.893991D-01
5 0.135642D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.502509D-01
6 0.000000D+00 0.000000D+00 0.817145D-05 0.000000D+00 0.000000D+00
6
6 0.704675D-02
MCSCF converged.
Compute integral first derivatives.
... and contract with generalized density number 0.
Use density number 0.
RysSet: KIntrp= 5166 KCalc= 0 KAssym= 13302
TWLDRV: FMTGEN WAS CALLED 45968 TIMES.
Compute integral first derivatives.
DF integral derivatives using scalar Rys method.
Standard cutoffs used.
PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20
DPHNIX: FAST PASSES= 0
RysSet: KIntrp= 0 KCalc= 0 KAssym= 0
***** AXES RESTORED TO ORIGINAL SET *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000001158 0.000000000 -0.000013851
2 6 -0.000001158 0.000000000 0.000013851
3 6 -0.000001167 -0.000002469 -0.000000880
4 6 -0.000001167 -0.000002469 0.000000880
5 6 -0.000001167 0.000002469 -0.000000880
6 6 -0.000001167 0.000002469 0.000000880
7 1 -0.000004883 0.000000000 0.000006191
8 1 -0.000004883 0.000000000 -0.000006191
9 1 0.000004188 0.000000316 0.000003449
10 1 0.000004188 0.000000316 -0.000003449
11 1 0.000004188 -0.000000316 0.000003449
12 1 0.000004188 -0.000000316 -0.000003449
-------------------------------------------------------------------
MAX 0.000013851 RMS 0.000004288
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
X
X 1 0.000003( 1)
X 1 0.000000( 2) 2 0.000013( 16)
X 2 0.000000( 3) 1 0.000013( 17) 3 0.000000( 30) 0
1 C 1 -0.000002( 4) 3 0.000027( 18) 4 0.000000( 31) 0
2 C 2 -0.000002( 5) 4 0.000027( 19) 3 0.000000( 32) 0
3 C 1 0.000003( 6) 2 -0.000006( 20) 4 -0.000009( 33) 0
4 C 2 0.000003( 7) 1 -0.000006( 21) 3 0.000009( 34) 0
5 C 1 0.000003( 8) 2 -0.000006( 22) 4 0.000009( 35) 0
6 C 2 0.000003( 9) 1 -0.000006( 23) 3 -0.000009( 36) 0
7 H 1 -0.000007( 10) 3 -0.000015( 24) 4 0.000000( 37) 0
8 H 2 -0.000007( 11) 4 -0.000015( 25) 3 0.000000( 38) 0
9 H 7 -0.000005( 12) 5 0.000001( 26) 6 0.000004( 39) 0
10 H 8 -0.000005( 13) 6 0.000001( 27) 5 -0.000004( 40) 0
11 H 9 -0.000005( 14) 5 0.000001( 28) 6 -0.000004( 41) 0
12 H 10 -0.000005( 15) 6 0.000001( 29) 5 0.000004( 42) 0
------------------------------------------------------------------------
MAX 0.000027223 RMS 0.000008502
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
0Berny optimization.
Search for a local minimum.
0Step number 5 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
0Update second derivatives using information from points 1 2 5
Trust test= 9.29D-01 RLast= 2.95D-04 DXMaxT set to 5.00D-02
0The second derivative matrix:
rxx rxc1 rxc3 rh1 rh3
rxx 1.60007
rxc1 0.13725 1.19110
rxc3 0.08983 0.46398 0.85165
rh1 -0.03376 -0.58503 -0.02668 0.68009
rh3 -0.07488 0.00009 -0.03082 0.01578 1.40920
ah3 -0.02340 0.00666 -0.01628 0.00153 0.00773
dh3 -0.05008 -0.00056 -0.00948 0.01767 0.02697
acxx 1.28616 0.75378 0.02085 -0.59361 -0.06612
ah1 -0.02630 -0.45210 0.06809 0.52392 0.00120
ah3 dh3 acxx ah1
ah3 1.27711
dh3 0.03286 0.21978
acxx 0.37783 -0.12423 5.90321
ah1 0.00048 -0.00438 -1.57227 2.18179
Eigenvalues --- 0.18232 0.22353 0.63454 0.94529 1.30339
Eigenvalues --- 1.39921 1.53078 2.06883 7.02611
RFO step: Lambda= 0.00000000D+00.
Quartic linear search produced a step of -0.09464.
0Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rxx 2.63690 0.00000 0.00000 -0.00001 -0.00001 2.63689
rxc1 1.84518 0.00000 -0.00001 -0.00004 -0.00005 1.84513
rxc3 2.22872 0.00001 0.00001 0.00003 0.00004 2.22876
rh1 3.75316 -0.00001 -0.00002 -0.00003 -0.00004 3.75312
rh3 2.06138 -0.00002 -0.00001 0.00000 -0.00001 2.06137
ah3 2.31545 0.00001 0.00000 0.00001 0.00000 2.31546
dh3 3.24330 -0.00002 -0.00001 -0.00005 -0.00006 3.24323
acxx 0.08945 0.00005 0.00001 0.00000 0.00001 0.08946
ah1 0.38319 -0.00003 0.00001 -0.00002 -0.00001 0.38318
0 Item Value Threshold Converged?
0Maximum Force 0.000054 0.000450 YES
RMS Force 0.000023 0.000300 YES
Maximum Displacement 0.000060 0.001800 YES
RMS Displacement 0.000032 0.001200 YES
Predicted change in Energy=-1.376599D-09
0Optimization completed.
-- Stationary point found.
---------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
---------------------- -----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! rxx 1.3954 -DE/DX = 0.000003 !
! rxc1 0.9764 -DE/DX = -0.000004 !
! rxc3 1.1794 -DE/DX = 0.000012 !
! rh1 1.9861 -DE/DX = -0.000014 !
! rh3 1.0908 -DE/DX = -0.000019 !
! ah3 132.6658 -DE/DX = 0.000005 !
! dh3 185.8271 -DE/DX = -0.000016 !
! acxx 5.1251 -DE/DX = 0.000054 !
! ah1 21.9552 -DE/DX = -0.000029 !
------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Standard basis: STO-3G (S, S=P, 5D, 7F)
There are 11 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 11 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.014.
Integral buffers will be 262144 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
36 basis functions 108 primitive gaussians
21 alpha electrons 20 beta electrons
nuclear repulsion energy 209.5288427828 Hartrees.
DipDrv: MaxL=4.
DipDrv: will hold 34 matrices at once.
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
ORBITAL SYMMETRIES.
OCCUPIED (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1)
(A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1)
(B1)
VIRTUAL (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2)
(B2) (A1) (B2) (A2) (B2)
THE ELECTRONIC STATE IS 2-B1.
Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha eigenvalues -- 0.00000
Molecular Orbital Coefficients
1 2 3 4 5
(B1) (A1) (A2) (B2) (B2)
EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000
1 1 C 1S 0.00000 -0.00728 0.00000 -0.00331 0.70117
2 2S 0.00000 -0.00535 0.00000 -0.00581 0.02931
3 2PX 0.00327 0.00000 0.00421 0.00000 0.00000
4 2PY 0.00000 0.00010 0.00000 0.00005 0.00389
5 2PZ 0.00000 0.00271 0.00000 0.00247 -0.00127
6 2 C 1S 0.00000 -0.00728 0.00000 0.00331 -0.70117
7 2S 0.00000 -0.00535 0.00000 0.00581 -0.02931
8 2PX 0.00327 0.00000 -0.00421 0.00000 0.00000
9 2PY 0.00000 -0.00010 0.00000 0.00005 0.00389
10 2PZ 0.00000 0.00271 0.00000 -0.00247 0.00127
11 3 C 1S 0.49612 0.49629 0.49611 0.49610 0.00292
12 2S 0.01436 0.01381 0.02041 0.02040 -0.00423
13 2PX 0.00104 0.00065 0.00029 0.00017 -0.00230
14 2PY -0.00043 -0.00041 0.00352 0.00338 0.00032
15 2PZ 0.00008 -0.00004 -0.00076 0.00022 -0.00198
16 4 C 1S 0.49612 0.49629 -0.49611 -0.49610 -0.00292
17 2S 0.01436 0.01381 -0.02041 -0.02040 0.00423
18 2PX 0.00104 0.00065 -0.00029 -0.00017 0.00230
19 2PY 0.00043 0.00041 0.00352 0.00338 0.00032
20 2PZ 0.00008 -0.00004 0.00076 -0.00022 0.00198
21 5 C 1S -0.49612 0.49629 -0.49611 0.49610 0.00292
22 2S -0.01436 0.01381 -0.02041 0.02040 -0.00423
23 2PX 0.00104 -0.00065 0.00029 -0.00017 0.00230
24 2PY 0.00043 -0.00041 -0.00352 0.00338 0.00032
25 2PZ -0.00008 -0.00004 0.00076 0.00022 -0.00198
26 6 C 1S -0.49612 0.49629 0.49611 -0.49610 -0.00292
27 2S -0.01436 0.01381 0.02041 -0.02040 0.00423
28 2PX 0.00104 -0.00065 -0.00029 0.00017 -0.00230
29 2PY -0.00043 0.00041 -0.00352 0.00338 0.00032
30 2PZ -0.00008 -0.00004 -0.00076 -0.00022 0.00198
31 7 H 1S 0.00000 0.00015 0.00000 0.00016 -0.00454
32 8 H 1S 0.00000 0.00015 0.00000 -0.00016 0.00454
33 9 H 1S -0.00308 -0.00302 -0.00278 -0.00305 0.00007
34 10 H 1S -0.00308 -0.00302 0.00278 0.00305 -0.00007
35 11 H 1S 0.00308 -0.00302 0.00278 -0.00305 0.00007
36 12 H 1S 0.00308 -0.00302 -0.00278 0.00305 -0.00007
6 7 8 9 10
(A1) (A1) (B1) (B2) (A1)
EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000
1 1 C 1S 0.70178 -0.11080 0.00000 -0.12301 -0.11572
2 2S 0.02182 0.26911 0.00000 0.37689 0.36103
3 2PX 0.00000 0.00000 -0.11631 0.00000 0.00000
4 2PY -0.00179 0.07399 0.00000 -0.08328 0.07795
5 2PZ -0.00177 -0.07215 0.00000 -0.07750 0.07009
6 2 C 1S 0.70178 -0.11080 0.00000 0.12301 -0.11572
7 2S 0.02182 0.26911 0.00000 -0.37689 0.36103
8 2PX 0.00000 0.00000 -0.11631 0.00000 0.00000
9 2PY 0.00179 -0.07399 0.00000 -0.08328 -0.07795
10 2PZ -0.00177 -0.07215 0.00000 0.07750 0.07009
11 3 C 1S 0.00581 -0.09215 -0.12656 -0.08024 0.07768
12 2S -0.00350 0.22185 0.34696 0.24648 -0.24408
13 2PX -0.00231 0.06029 0.00831 0.06479 0.07609
14 2PY 0.00027 0.06941 0.11373 -0.08245 -0.07430
15 2PZ -0.00183 0.02002 0.01342 0.03252 0.10917
16 4 C 1S 0.00581 -0.09215 -0.12656 0.08024 0.07768
17 2S -0.00350 0.22185 0.34696 -0.24648 -0.24408
18 2PX -0.00231 0.06029 0.00831 -0.06479 0.07609
19 2PY -0.00027 -0.06941 -0.11373 -0.08245 0.07430
20 2PZ -0.00183 0.02002 0.01342 -0.03252 0.10917
21 5 C 1S 0.00581 -0.09215 0.12656 -0.08024 0.07768
22 2S -0.00350 0.22185 -0.34696 0.24648 -0.24408
23 2PX 0.00231 -0.06029 0.00831 -0.06479 -0.07609
24 2PY 0.00027 0.06941 -0.11373 -0.08245 -0.07430
25 2PZ -0.00183 0.02002 -0.01342 0.03252 0.10917
26 6 C 1S 0.00581 -0.09215 0.12656 0.08024 0.07768
27 2S -0.00350 0.22185 -0.34696 -0.24648 -0.24408
28 2PX 0.00231 -0.06029 0.00831 0.06479 -0.07609
29 2PY -0.00027 -0.06941 0.11373 -0.08245 0.07430
30 2PZ -0.00183 0.02002 -0.01342 -0.03252 0.10917
31 7 H 1S -0.00446 0.03592 0.00000 0.10347 0.11311
32 8 H 1S -0.00446 0.03592 0.00000 -0.10347 0.11311
33 9 H 1S -0.00011 0.03142 0.06685 0.07782 -0.09488
34 10 H 1S -0.00011 0.03142 0.06685 -0.07782 -0.09488
35 11 H 1S -0.00011 0.03142 -0.06685 0.07782 -0.09488
36 12 H 1S -0.00011 0.03142 -0.06685 -0.07782 -0.09488
11 12 13 14 15
(A2) (A1) (B2) (B1) (A1)
EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000
1 1 C 1S 0.00000 -0.04041 -0.08731 0.00000 0.00263
2 2S 0.00000 0.15123 0.28656 0.00000 -0.00945
3 2PX 0.05227 0.00000 0.00000 -0.18615 0.00000
4 2PY 0.00000 -0.16474 -0.11345 0.00000 0.16173
5 2PZ 0.00000 0.22283 0.12731 0.00000 0.31334
6 2 C 1S 0.00000 -0.04041 0.08731 0.00000 0.00263
7 2S 0.00000 0.15123 -0.28656 0.00000 -0.00945
8 2PX -0.05227 0.00000 0.00000 -0.18615 0.00000
9 2PY 0.00000 0.16474 -0.11345 0.00000 -0.16173
10 2PZ 0.00000 0.22283 -0.12731 0.00000 0.31334
11 3 C 1S -0.07882 -0.01433 0.05782 0.01466 0.00038
12 2S 0.24023 0.06122 -0.19038 -0.05976 -0.01633
13 2PX -0.10986 -0.10861 0.08217 0.15583 -0.11955
14 2PY -0.13573 -0.15929 0.10408 0.15828 0.27177
15 2PZ -0.12890 -0.09083 0.10211 0.19635 -0.08094
16 4 C 1S 0.07882 -0.01433 -0.05782 0.01466 0.00038
17 2S -0.24023 0.06122 0.19038 -0.05976 -0.01633
18 2PX 0.10986 -0.10861 -0.08217 0.15583 -0.11955
19 2PY -0.13573 0.15929 0.10408 -0.15828 -0.27177
20 2PZ 0.12890 -0.09083 -0.10211 0.19635 -0.08094
21 5 C 1S 0.07882 -0.01433 0.05782 -0.01466 0.00038
22 2S -0.24023 0.06122 -0.19038 0.05976 -0.01633
23 2PX -0.10986 0.10861 -0.08217 0.15583 0.11955
24 2PY 0.13573 -0.15929 0.10408 -0.15828 0.27177
25 2PZ 0.12890 -0.09083 0.10211 -0.19635 -0.08094
26 6 C 1S -0.07882 -0.01433 -0.05782 -0.01466 0.00038
27 2S 0.24023 0.06122 0.19038 0.05976 -0.01633
28 2PX 0.10986 0.10861 0.08217 0.15583 0.11955
29 2PY 0.13573 0.15929 0.10408 0.15828 -0.27177
30 2PZ -0.12890 -0.09083 -0.10211 -0.19635 -0.08094
31 7 H 1S 0.00000 0.21974 0.21852 0.00000 0.11998
32 8 H 1S 0.00000 0.21974 -0.21852 0.00000 0.11998
33 9 H 1S 0.24906 0.14861 -0.18561 -0.20239 -0.06086
34 10 H 1S -0.24906 0.14861 0.18561 -0.20239 -0.06086
35 11 H 1S -0.24906 0.14861 -0.18561 0.20239 -0.06086
36 12 H 1S 0.24906 0.14861 0.18561 0.20239 -0.06086
16 17 18 19 20
(B1) (B2) (A1) (A2) (A1)
EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 -0.07778 0.10874 0.00000 -0.03951
3 2PX 0.27805 0.00000 0.00000 0.41024 0.00000
4 2PY 0.00000 -0.09540 0.49851 0.00000 -0.04564
5 2PZ 0.00000 0.37644 0.02770 0.00000 -0.03207
6 2 C 1S 0.00000 -0.01715 -0.02215 0.00000 0.00845
7 2S 0.00000 0.07778 0.10874 0.00000 -0.03951
8 2PX 0.27805 0.00000 0.00000 -0.41024 0.00000
9 2PY 0.00000 -0.09540 -0.49851 0.00000 0.04564
10 2PZ 0.00000 -0.37644 0.02770 0.00000 -0.03207
11 3 C 1S -0.00135 0.00973 0.01902 0.06997 -0.02398
12 2S -0.00664 -0.04873 -0.08105 -0.26397 0.09075
13 2PX -0.06800 -0.20507 -0.08810 -0.15558 -0.24594
14 2PY 0.32475 -0.04345 -0.16463 0.04860 -0.01266
15 2PZ -0.15186 -0.11769 -0.05784 -0.21755 0.36168
16 4 C 1S -0.00135 -0.00973 0.01902 -0.06997 -0.02398
17 2S -0.00664 0.04873 -0.08105 0.26397 0.09075
18 2PX -0.06800 0.20507 -0.08810 0.15558 -0.24594
19 2PY -0.32475 -0.04345 0.16463 0.04860 0.01266
20 2PZ -0.15186 0.11769 -0.05784 0.21755 0.36168
21 5 C 1S 0.00135 0.00973 0.01902 -0.06997 -0.02398
22 2S 0.00664 -0.04873 -0.08105 0.26397 0.09075
23 2PX -0.06800 0.20507 0.08810 -0.15558 0.24594
24 2PY -0.32475 -0.04345 -0.16463 -0.04860 -0.01266
25 2PZ 0.15186 -0.11769 -0.05784 0.21755 0.36168
26 6 C 1S 0.00135 -0.00973 0.01902 0.06997 -0.02398
27 2S 0.00664 0.04873 -0.08105 -0.26397 0.09075
28 2PX -0.06800 -0.20507 0.08810 0.15558 0.24594
29 2PY 0.32475 -0.04345 0.16463 -0.04860 0.01266
30 2PZ 0.15186 0.11769 -0.05784 -0.21755 0.36168
31 7 H 1S 0.00000 0.27101 -0.20105 0.00000 -0.08256
32 8 H 1S 0.00000 -0.27101 -0.20105 0.00000 -0.08256
33 9 H 1S -0.10299 0.15226 0.15844 0.07112 -0.00332
34 10 H 1S -0.10299 -0.15226 0.15844 -0.07112 -0.00332
35 11 H 1S 0.10299 0.15226 0.15844 -0.07112 -0.00332
36 12 H 1S 0.10299 -0.15226 0.15844 0.07112 -0.00332
21 22 23 24 25
(B1) (B2) (A2) (B1) (B2)
EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000
1 1 C 1S 0.00000 0.01075 0.00000 0.00000 -0.05032
2 2S 0.00000 -0.07347 0.00000 0.00000 0.27224
3 2PX -0.05599 0.00000 -0.08378 0.70950 0.00000
4 2PY 0.00000 0.04857 0.00000 0.00000 0.76666
5 2PZ 0.00000 0.03275 0.00000 0.00000 0.37254
6 2 C 1S 0.00000 -0.01075 0.00000 0.00000 0.05032
7 2S 0.00000 0.07347 0.00000 0.00000 -0.27224
8 2PX -0.05599 0.00000 0.08378 0.70950 0.00000
9 2PY 0.00000 0.04857 0.00000 0.00000 0.76666
10 2PZ 0.00000 -0.03275 0.00000 0.00000 -0.37254
11 3 C 1S -0.01235 -0.02951 -0.00495 -0.07224 -0.06253
12 2S 0.04855 0.15415 0.00979 0.41364 0.37265
13 2PX 0.39393 -0.27815 0.45065 0.20585 0.09791
14 2PY -0.03750 -0.01186 -0.02911 -0.16551 0.15119
15 2PZ -0.27686 0.46521 -0.37539 0.26252 -0.03240
16 4 C 1S -0.01235 0.02951 0.00495 -0.07224 0.06253
17 2S 0.04855 -0.15415 -0.00979 0.41364 -0.37265
18 2PX 0.39393 0.27815 -0.45065 0.20585 -0.09791
19 2PY 0.03750 -0.01186 -0.02911 0.16551 0.15119
20 2PZ -0.27686 -0.46521 0.37539 0.26252 0.03240
21 5 C 1S 0.01235 -0.02951 0.00495 0.07224 -0.06253
22 2S -0.04855 0.15415 -0.00979 -0.41364 0.37265
23 2PX 0.39393 0.27815 0.45065 0.20585 -0.09791
24 2PY 0.03750 -0.01186 0.02911 0.16551 0.15119
25 2PZ 0.27686 0.46521 0.37539 -0.26252 -0.03240
26 6 C 1S 0.01235 0.02951 -0.00495 0.07224 0.06253
27 2S -0.04855 -0.15415 0.00979 -0.41364 -0.37265
28 2PX 0.39393 -0.27815 -0.45065 0.20585 0.09791
29 2PY -0.03750 -0.01186 0.02911 -0.16551 0.15119
30 2PZ 0.27686 -0.46521 -0.37539 -0.26252 0.03240
31 7 H 1S 0.00000 -0.08154 0.00000 0.00000 0.01098
32 8 H 1S 0.00000 0.08154 0.00000 0.00000 -0.01098
33 9 H 1S 0.00176 -0.03200 -0.00176 -0.14006 -0.08499
34 10 H 1S 0.00176 0.03200 0.00176 -0.14006 0.08499
35 11 H 1S -0.00176 -0.03200 0.00176 0.14006 -0.08499
36 12 H 1S -0.00176 0.03200 -0.00176 0.14006 0.08499
26
(A1)
EIGENVALUES -- 0.00000
1 1 C 1S -0.12471
2 2S 0.71282
3 2PX 0.00000
4 2PY -0.17627
5 2PZ -0.50934
6 2 C 1S -0.12471
7 2S 0.71282
8 2PX 0.00000
9 2PY 0.17627
10 2PZ -0.50934
11 3 C 1S 0.06897
12 2S -0.41187
13 2PX -0.31713
14 2PY 0.17859
15 2PZ -0.19895
16 4 C 1S 0.06897
17 2S -0.41187
18 2PX -0.31713
19 2PY -0.17859
20 2PZ -0.19895
21 5 C 1S 0.06897
22 2S -0.41187
23 2PX 0.31713
24 2PY 0.17859
25 2PZ -0.19895
26 6 C 1S 0.06897
27 2S -0.41187
28 2PX 0.31713
29 2PY -0.17859
30 2PZ -0.19895
31 7 H 1S -0.11146
32 8 H 1S -0.11146
33 9 H 1S 0.10892
34 10 H 1S 0.10892
35 11 H 1S 0.10892
36 12 H 1S 0.10892
DENSITY MATRIX.
1 2 3 4 5
1 1 C 1S 2.07026
2 2S -0.23456 0.94176
3 2PX 0.00000 0.00000 0.59677
4 2PY -0.00307 0.04194 0.00000 0.68873
5 2PZ -0.01287 0.03724 0.00000 -0.02908 0.64735
6 2 C 1S 0.01141 -0.02584 0.00000 -0.08813 -0.02885
7 2S -0.02584 0.01637 0.00000 0.26803 0.12591
8 2PX 0.00000 0.00000 -0.08153 0.00000 0.00000
9 2PY 0.08813 -0.26803 0.00000 -0.57261 -0.14625
10 2PZ -0.02885 0.12591 0.00000 0.14625 -0.00854
11 3 C 1S 0.01408 -0.03123 0.07960 0.02276 0.06006
12 2S -0.03277 0.02004 -0.25187 -0.10723 -0.18189
13 2PX -0.06691 0.18546 -0.25810 -0.04022 -0.25561
14 2PY 0.02464 -0.10013 0.12189 -0.02561 0.07708
15 2PZ -0.04921 0.12211 -0.33282 -0.06933 -0.17023
16 4 C 1S -0.00746 0.03729 -0.02600 0.02611 -0.01362
17 2S 0.03721 -0.14548 0.12656 -0.13139 0.06371
18 2PX 0.01471 -0.07359 0.02145 -0.05714 0.03303
19 2PY -0.02257 0.10877 -0.07098 0.02232 -0.06398
20 2PZ 0.01521 -0.07422 0.04447 -0.06108 -0.03767
21 5 C 1S 0.01408 -0.03123 -0.07960 0.02276 0.06006
22 2S -0.03277 0.02004 0.25187 -0.10723 -0.18189
23 2PX 0.06691 -0.18546 -0.25810 0.04022 0.25561
24 2PY 0.02464 -0.10013 -0.12189 -0.02561 0.07708
25 2PZ -0.04921 0.12211 0.33282 -0.06933 -0.17023
26 6 C 1S -0.00746 0.03729 0.02600 0.02611 -0.01362
27 2S 0.03721 -0.14548 -0.12656 -0.13139 0.06371
28 2PX -0.01471 0.07359 0.02145 0.05714 -0.03303
29 2PY -0.02257 0.10877 0.07098 0.02232 -0.06398
30 2PZ 0.01521 -0.07422 -0.04447 -0.06108 -0.03767
31 7 H 1S -0.11071 0.28879 0.00000 -0.32285 0.42109
32 8 H 1S 0.01082 -0.03389 0.00000 -0.08503 -0.06573
33 9 H 1S 0.01407 -0.04192 0.08551 0.07943 0.07443
34 10 H 1S -0.02310 0.10039 -0.08209 0.07950 -0.03598
35 11 H 1S 0.01407 -0.04192 -0.08551 0.07943 0.07443
36 12 H 1S -0.02310 0.10039 0.08209 0.07950 -0.03598
6 7 8 9 10
6 2 C 1S 2.07026
7 2S -0.23456 0.94176
8 2PX 0.00000 0.00000 0.59677
9 2PY 0.00307 -0.04194 0.00000 0.68873
10 2PZ -0.01287 0.03724 0.00000 0.02908 0.64735
11 3 C 1S -0.00746 0.03729 -0.02600 -0.02611 -0.01362
12 2S 0.03721 -0.14548 0.12656 0.13139 0.06371
13 2PX 0.01471 -0.07359 0.02145 0.05714 0.03303
14 2PY 0.02257 -0.10877 0.07098 0.02232 0.06398
15 2PZ 0.01521 -0.07422 0.04447 0.06108 -0.03767
16 4 C 1S 0.01408 -0.03123 0.07960 -0.02276 0.06006
17 2S -0.03277 0.02004 -0.25187 0.10723 -0.18189
18 2PX -0.06691 0.18546 -0.25810 0.04022 -0.25561
19 2PY -0.02464 0.10013 -0.12189 -0.02561 -0.07708
20 2PZ -0.04921 0.12211 -0.33282 0.06933 -0.17023
21 5 C 1S -0.00746 0.03729 0.02600 -0.02611 -0.01362
22 2S 0.03721 -0.14548 -0.12656 0.13139 0.06371
23 2PX -0.01471 0.07359 0.02145 -0.05714 -0.03303
24 2PY 0.02257 -0.10877 -0.07098 0.02232 0.06398
25 2PZ 0.01521 -0.07422 -0.04447 0.06108 -0.03767
26 6 C 1S 0.01408 -0.03123 -0.07960 -0.02276 0.06006
27 2S -0.03277 0.02004 0.25187 0.10723 -0.18189
28 2PX 0.06691 -0.18546 -0.25810 -0.04022 0.25561
29 2PY -0.02464 0.10013 0.12189 -0.02561 -0.07708
30 2PZ -0.04921 0.12211 0.33282 0.06933 -0.17023
31 7 H 1S 0.01082 -0.03389 0.00000 0.08503 -0.06573
32 8 H 1S -0.11071 0.28879 0.00000 0.32285 0.42109
33 9 H 1S -0.02310 0.10039 -0.08209 -0.07950 -0.03598
34 10 H 1S 0.01407 -0.04192 0.08551 -0.07943 0.07443
35 11 H 1S -0.02310 0.10039 0.08209 -0.07950 -0.03598
36 12 H 1S 0.01407 -0.04192 -0.08551 -0.07943 0.07443
11 12 13 14 15
11 3 C 1S 2.07533
12 2S -0.24712 0.96265
13 2PX 0.00292 0.00529 0.60652
14 2PY 0.00889 -0.04996 0.03266 0.64278
15 2PZ -0.00401 0.04076 0.02007 -0.00147 0.71185
16 4 C 1S 0.02243 -0.05331 0.01904 -0.11000 0.01039
17 2S -0.05331 0.05068 -0.08595 0.28316 -0.05253
18 2PX 0.01904 -0.08595 0.21610 -0.04479 -0.26903
19 2PY 0.11000 -0.28316 0.04479 -0.48145 0.08191
20 2PZ 0.01039 -0.05253 -0.26903 -0.08191 0.30373
21 5 C 1S -0.00325 0.01348 0.01342 -0.00455 0.00483
22 2S 0.01348 -0.04969 -0.06709 0.02419 -0.01334
23 2PX -0.01342 0.06709 -0.02154 -0.01958 0.10492
24 2PY -0.00455 0.02419 0.01958 -0.01734 0.01646
25 2PZ 0.00483 -0.01334 -0.10492 0.01646 0.04550
26 6 C 1S 0.00131 -0.00950 0.01328 0.00308 -0.02270
27 2S -0.00950 0.05535 -0.04319 -0.00466 0.09970
28 2PX -0.01328 0.04319 0.03977 0.00111 0.04663
29 2PY -0.00308 0.00466 0.00111 0.01230 0.00560
30 2PZ -0.02270 0.09970 -0.04663 -0.00560 0.17353
31 7 H 1S 0.01523 -0.05754 -0.04076 0.05652 -0.08228
32 8 H 1S -0.01334 0.06184 0.07881 0.04660 -0.05066
33 9 H 1S -0.11334 0.30164 -0.26100 -0.35517 -0.26917
34 10 H 1S 0.01885 -0.05036 0.05650 -0.10423 0.06047
35 11 H 1S 0.00216 -0.00616 -0.01267 -0.00231 0.01474
36 12 H 1S 0.00570 -0.02869 -0.00187 0.00551 -0.03485
16 17 18 19 20
16 4 C 1S 2.07533
17 2S -0.24712 0.96265
18 2PX 0.00292 0.00529 0.60652
19 2PY -0.00889 0.04996 -0.03266 0.64278
20 2PZ -0.00401 0.04076 0.02007 0.00147 0.71185
21 5 C 1S 0.00131 -0.00950 0.01328 -0.00308 -0.02270
22 2S -0.00950 0.05535 -0.04319 0.00466 0.09970
23 2PX -0.01328 0.04319 0.03977 -0.00111 0.04663
24 2PY 0.00308 -0.00466 -0.00111 0.01230 -0.00560
25 2PZ -0.02270 0.09970 -0.04663 0.00560 0.17353
26 6 C 1S -0.00325 0.01348 0.01342 0.00455 0.00483
27 2S 0.01348 -0.04969 -0.06709 -0.02419 -0.01334
28 2PX -0.01342 0.06709 -0.02154 0.01958 0.10492
29 2PY 0.00455 -0.02419 -0.01958 -0.01734 -0.01646
30 2PZ 0.00483 -0.01334 -0.10492 -0.01646 0.04550
31 7 H 1S -0.01334 0.06184 0.07881 -0.04660 -0.05066
32 8 H 1S 0.01523 -0.05754 -0.04076 -0.05652 -0.08228
33 9 H 1S 0.01885 -0.05036 0.05650 0.10423 0.06047
34 10 H 1S -0.11334 0.30164 -0.26100 0.35517 -0.26917
35 11 H 1S 0.00570 -0.02869 -0.00187 -0.00551 -0.03485
36 12 H 1S 0.00216 -0.00616 -0.01267 0.00231 0.01474
21 22 23 24 25
21 5 C 1S 2.07533
22 2S -0.24712 0.96265
23 2PX -0.00292 -0.00529 0.60652
24 2PY 0.00889 -0.04996 -0.03266 0.64278
25 2PZ -0.00401 0.04076 -0.02007 -0.00147 0.71185
26 6 C 1S 0.02243 -0.05331 -0.01904 -0.11000 0.01039
27 2S -0.05331 0.05068 0.08595 0.28316 -0.05253
28 2PX -0.01904 0.08595 0.21610 0.04479 0.26903
29 2PY 0.11000 -0.28316 -0.04479 -0.48145 0.08191
30 2PZ 0.01039 -0.05253 0.26903 -0.08191 0.30373
31 7 H 1S 0.01523 -0.05754 0.04076 0.05652 -0.08228
32 8 H 1S -0.01334 0.06184 -0.07881 0.04660 -0.05066
33 9 H 1S 0.00216 -0.00616 0.01267 -0.00231 0.01474
34 10 H 1S 0.00570 -0.02869 0.00187 0.00551 -0.03485
35 11 H 1S -0.11334 0.30164 0.26100 -0.35517 -0.26917
36 12 H 1S 0.01885 -0.05036 -0.05650 -0.10423 0.06047
26 27 28 29 30
26 6 C 1S 2.07533
27 2S -0.24712 0.96265
28 2PX -0.00292 -0.00529 0.60652
29 2PY -0.00889 0.04996 0.03266 0.64278
30 2PZ -0.00401 0.04076 -0.02007 0.00147 0.71185
31 7 H 1S -0.01334 0.06184 -0.07881 -0.04660 -0.05066
32 8 H 1S 0.01523 -0.05754 0.04076 -0.05652 -0.08228
33 9 H 1S 0.00570 -0.02869 0.00187 -0.00551 -0.03485
34 10 H 1S 0.00216 -0.00616 0.01267 0.00231 0.01474
35 11 H 1S 0.01885 -0.05036 -0.05650 0.10423 0.06047
36 12 H 1S -0.11334 0.30164 0.26100 0.35517 -0.26917
31 32 33 34 35
31 7 H 1S 0.51176
32 8 H 1S -0.01713 0.51176
33 9 H 1S -0.01395 -0.04944 0.49563
34 10 H 1S -0.04944 -0.01395 -0.02755 0.49563
35 11 H 1S -0.01395 -0.04944 0.00297 0.01616 0.49563
36 12 H 1S -0.04944 -0.01395 0.01616 0.00297 -0.02755
36
36 12 H 1S 0.49563
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.07026
2 2S -0.05826 0.94176
3 2PX 0.00000 0.00000 0.59677
4 2PY 0.00000 0.00000 0.00000 0.68873
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64735
6 2 C 1S 0.00000 -0.00064 0.00000 -0.00366 0.00000
7 2S -0.00064 0.00467 0.00000 0.08723 0.00000
8 2PX 0.00000 0.00000 -0.01266 0.00000 0.00000
9 2PY -0.00366 0.08723 0.00000 0.17717 0.00000
10 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00133
11 3 C 1S 0.00000 -0.00085 -0.00279 0.00006 -0.00174
12 2S -0.00089 0.00606 0.06590 -0.00207 0.03925
13 2PX -0.00235 0.04853 0.03076 -0.00085 0.06035
14 2PY -0.00006 0.00194 0.00258 -0.00424 0.00135
15 2PZ -0.00142 0.02635 0.07858 -0.00121 0.00469
16 4 C 1S 0.00000 0.00018 0.00015 0.00018 0.00006
17 2S 0.00018 -0.01591 -0.01046 -0.01365 -0.00434
18 2PX 0.00008 -0.00608 -0.00046 -0.00508 -0.00193
19 2PY 0.00016 -0.01130 -0.00632 -0.00140 -0.00469
20 2PZ 0.00007 -0.00506 -0.00260 -0.00448 -0.00004
21 5 C 1S 0.00000 -0.00085 -0.00279 0.00006 -0.00174
22 2S -0.00089 0.00606 0.06590 -0.00207 0.03925
23 2PX -0.00235 0.04853 0.03076 -0.00085 0.06035
24 2PY -0.00006 0.00194 0.00258 -0.00424 0.00135
25 2PZ -0.00142 0.02635 0.07858 -0.00121 0.00469
26 6 C 1S 0.00000 0.00018 0.00015 0.00018 0.00006
27 2S 0.00018 -0.01591 -0.01046 -0.01365 -0.00434
28 2PX 0.00008 -0.00608 -0.00046 -0.00508 -0.00193
29 2PY 0.00016 -0.01130 -0.00632 -0.00140 -0.00469
30 2PZ 0.00007 -0.00506 -0.00260 -0.00448 -0.00004
31 7 H 1S -0.00691 0.14192 0.00000 0.09088 0.15727
32 8 H 1S 0.00003 -0.00212 0.00000 -0.00675 -0.00204
33 9 H 1S 0.00004 -0.00253 -0.00508 -0.00182 -0.00391
34 10 H 1S 0.00000 0.00104 0.00073 0.00092 0.00028
35 11 H 1S 0.00004 -0.00253 -0.00508 -0.00182 -0.00391
36 12 H 1S 0.00000 0.00104 0.00073 0.00092 0.00028
6 7 8 9 10
6 2 C 1S 2.07026
7 2S -0.05826 0.94176
8 2PX 0.00000 0.00000 0.59677
9 2PY 0.00000 0.00000 0.00000 0.68873
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.64735
11 3 C 1S 0.00000 0.00018 0.00015 0.00018 0.00006
12 2S 0.00018 -0.01591 -0.01046 -0.01365 -0.00434
13 2PX 0.00008 -0.00608 -0.00046 -0.00508 -0.00193
14 2PY 0.00016 -0.01130 -0.00632 -0.00140 -0.00469
15 2PZ 0.00007 -0.00506 -0.00260 -0.00448 -0.00004
16 4 C 1S 0.00000 -0.00085 -0.00279 0.00006 -0.00174
17 2S -0.00089 0.00606 0.06590 -0.00207 0.03925
18 2PX -0.00235 0.04853 0.03076 -0.00085 0.06035
19 2PY -0.00006 0.00194 0.00258 -0.00424 0.00135
20 2PZ -0.00142 0.02635 0.07858 -0.00121 0.00469
21 5 C 1S 0.00000 0.00018 0.00015 0.00018 0.00006
22 2S 0.00018 -0.01591 -0.01046 -0.01365 -0.00434
23 2PX 0.00008 -0.00608 -0.00046 -0.00508 -0.00193
24 2PY 0.00016 -0.01130 -0.00632 -0.00140 -0.00469
25 2PZ 0.00007 -0.00506 -0.00260 -0.00448 -0.00004
26 6 C 1S 0.00000 -0.00085 -0.00279 0.00006 -0.00174
27 2S -0.00089 0.00606 0.06590 -0.00207 0.03925
28 2PX -0.00235 0.04853 0.03076 -0.00085 0.06035
29 2PY -0.00006 0.00194 0.00258 -0.00424 0.00135
30 2PZ -0.00142 0.02635 0.07858 -0.00121 0.00469
31 7 H 1S 0.00003 -0.00212 0.00000 -0.00675 -0.00204
32 8 H 1S -0.00691 0.14192 0.00000 0.09088 0.15727
33 9 H 1S 0.00000 0.00104 0.00073 0.00092 0.00028
34 10 H 1S 0.00004 -0.00253 -0.00508 -0.00182 -0.00391
35 11 H 1S 0.00000 0.00104 0.00073 0.00092 0.00028
36 12 H 1S 0.00004 -0.00253 -0.00508 -0.00182 -0.00391
11 12 13 14 15
11 3 C 1S 2.07533
12 2S -0.06138 0.96265
13 2PX 0.00000 0.00000 0.60652
14 2PY 0.00000 0.00000 0.00000 0.64278
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.71185
16 4 C 1S 0.00000 -0.00202 0.00000 -0.00692 0.00000
17 2S -0.00202 0.01860 0.00000 0.11031 0.00000
18 2PX 0.00000 0.00000 0.04642 0.00000 0.00000
19 2PY -0.00692 0.11031 0.00000 0.15796 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.06525
21 5 C 1S 0.00000 0.00003 0.00007 0.00000 0.00000
22 2S 0.00003 -0.00344 -0.00673 0.00000 0.00000
23 2PX 0.00007 -0.00673 0.00284 0.00000 0.00000
24 2PY 0.00000 0.00000 0.00000 -0.00051 0.00000
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00134
26 6 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000
27 2S 0.00000 0.00164 -0.00175 -0.00011 0.00000
28 2PX 0.00002 -0.00175 -0.00192 -0.00004 0.00000
29 2PY 0.00000 -0.00011 -0.00004 -0.00012 0.00000
30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201
31 7 H 1S 0.00006 -0.00420 -0.00203 -0.00177 -0.00640
32 8 H 1S 0.00000 0.00093 0.00071 0.00077 -0.00072
33 9 H 1S -0.00704 0.14789 0.06176 0.11473 0.06468
34 10 H 1S 0.00007 -0.00382 -0.00138 -0.00988 -0.00150
35 11 H 1S 0.00000 -0.00009 -0.00028 0.00001 -0.00006
36 12 H 1S 0.00000 -0.00010 -0.00001 0.00002 0.00003
16 17 18 19 20
16 4 C 1S 2.07533
17 2S -0.06138 0.96265
18 2PX 0.00000 0.00000 0.60652
19 2PY 0.00000 0.00000 0.00000 0.64278
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.71185
21 5 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000
22 2S 0.00000 0.00164 -0.00175 -0.00011 0.00000
23 2PX 0.00002 -0.00175 -0.00192 -0.00004 0.00000
24 2PY 0.00000 -0.00011 -0.00004 -0.00012 0.00000
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201
26 6 C 1S 0.00000 0.00003 0.00007 0.00000 0.00000
27 2S 0.00003 -0.00344 -0.00673 0.00000 0.00000
28 2PX 0.00007 -0.00673 0.00284 0.00000 0.00000
29 2PY 0.00000 0.00000 0.00000 -0.00051 0.00000
30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00134
31 7 H 1S 0.00000 0.00093 0.00071 0.00077 -0.00072
32 8 H 1S 0.00006 -0.00420 -0.00203 -0.00177 -0.00640
33 9 H 1S 0.00007 -0.00382 -0.00138 -0.00988 -0.00150
34 10 H 1S -0.00704 0.14789 0.06176 0.11473 0.06468
35 11 H 1S 0.00000 -0.00010 -0.00001 0.00002 0.00003
36 12 H 1S 0.00000 -0.00009 -0.00028 0.00001 -0.00006
21 22 23 24 25
21 5 C 1S 2.07533
22 2S -0.06138 0.96265
23 2PX 0.00000 0.00000 0.60652
24 2PY 0.00000 0.00000 0.00000 0.64278
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.71185
26 6 C 1S 0.00000 -0.00202 0.00000 -0.00692 0.00000
27 2S -0.00202 0.01860 0.00000 0.11031 0.00000
28 2PX 0.00000 0.00000 0.04642 0.00000 0.00000
29 2PY -0.00692 0.11031 0.00000 0.15796 0.00000
30 2PZ 0.00000 0.00000 0.00000 0.00000 0.06525
31 7 H 1S 0.00006 -0.00420 -0.00203 -0.00177 -0.00640
32 8 H 1S 0.00000 0.00093 0.00071 0.00077 -0.00072
33 9 H 1S 0.00000 -0.00009 -0.00028 0.00001 -0.00006
34 10 H 1S 0.00000 -0.00010 -0.00001 0.00002 0.00003
35 11 H 1S -0.00704 0.14789 0.06176 0.11473 0.06468
36 12 H 1S 0.00007 -0.00382 -0.00138 -0.00988 -0.00150
26 27 28 29 30
26 6 C 1S 2.07533
27 2S -0.06138 0.96265
28 2PX 0.00000 0.00000 0.60652
29 2PY 0.00000 0.00000 0.00000 0.64278
30 2PZ 0.00000 0.00000 0.00000 0.00000 0.71185
31 7 H 1S 0.00000 0.00093 0.00071 0.00077 -0.00072
32 8 H 1S 0.00006 -0.00420 -0.00203 -0.00177 -0.00640
33 9 H 1S 0.00000 -0.00010 -0.00001 0.00002 0.00003
34 10 H 1S 0.00000 -0.00009 -0.00028 0.00001 -0.00006
35 11 H 1S 0.00007 -0.00382 -0.00138 -0.00988 -0.00150
36 12 H 1S -0.00704 0.14789 0.06176 0.11473 0.06468
31 32 33 34 35
31 7 H 1S 0.51176
32 8 H 1S -0.00040 0.51176
33 9 H 1S -0.00028 -0.00006 0.49563
34 10 H 1S -0.00006 -0.00028 -0.00061 0.49563
35 11 H 1S -0.00028 -0.00006 0.00002 0.00001 0.49563
36 12 H 1S -0.00006 -0.00028 0.00001 0.00002 -0.00061
36
36 12 H 1S 0.49563
Gross orbital populations:
1
1 1 C 1S 1.99243
2 2S 1.19931
3 2PX 0.88613
4 2PY 0.96630
5 2PZ 0.97990
6 2 C 1S 1.99243
7 2S 1.19931
8 2PX 0.88613
9 2PY 0.96630
10 2PZ 0.97990
11 3 C 1S 1.99346
12 2S 1.22249
13 2PX 0.82717
14 2PY 0.98525
15 2PZ 0.93135
16 4 C 1S 1.99346
17 2S 1.22249
18 2PX 0.82717
19 2PY 0.98525
20 2PZ 0.93135
21 5 C 1S 1.99346
22 2S 1.22249
23 2PX 0.82717
24 2PY 0.98525
25 2PZ 0.93135
26 6 C 1S 1.99346
27 2S 1.22249
28 2PX 0.82717
29 2PY 0.98525
30 2PZ 0.93135
31 7 H 1S 0.85765
32 8 H 1S 0.85765
33 9 H 1S 0.84942
34 10 H 1S 0.84942
35 11 H 1S 0.84942
36 12 H 1S 0.84942
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.828355 0.333704 0.347909 -0.092714 0.347909 -0.092714
2 C 0.333704 4.828355 -0.092714 0.347909 -0.092714 0.347909
3 C 0.347909 -0.092714 4.876386 0.490961 -0.013023 -0.002171
4 C -0.092714 0.347909 0.490961 4.876386 -0.002171 -0.013023
5 C 0.347909 -0.092714 -0.013023 -0.002171 4.876386 0.490961
6 C -0.092714 0.347909 -0.002171 -0.013023 0.490961 4.876386
7 H 0.383157 -0.010883 -0.014350 0.001690 -0.014350 0.001690
8 H -0.010883 0.383157 0.001690 -0.014350 0.001690 -0.014350
9 H -0.013296 0.002973 0.382008 -0.016495 -0.000424 -0.000056
10 H 0.002973 -0.013296 -0.016495 0.382008 -0.000056 -0.000424
11 H -0.013296 0.002973 -0.000424 -0.000056 0.382008 -0.016495
12 H 0.002973 -0.013296 -0.000056 -0.000424 -0.016495 0.382008
7 8 9 10 11 12
1 C 0.383157 -0.010883 -0.013296 0.002973 -0.013296 0.002973
2 C -0.010883 0.383157 0.002973 -0.013296 0.002973 -0.013296
3 C -0.014350 0.001690 0.382008 -0.016495 -0.000424 -0.000056
4 C 0.001690 -0.014350 -0.016495 0.382008 -0.000056 -0.000424
5 C -0.014350 0.001690 -0.000424 -0.000056 0.382008 -0.016495
6 C 0.001690 -0.014350 -0.000056 -0.000424 -0.016495 0.382008
7 H 0.511765 -0.000401 -0.000276 -0.000061 -0.000276 -0.000061
8 H -0.000401 0.511765 -0.000061 -0.000276 -0.000061 -0.000276
9 H -0.000276 -0.000061 0.495631 -0.000614 0.000019 0.000007
10 H -0.000061 -0.000276 -0.000614 0.495631 0.000007 0.000019
11 H -0.000276 -0.000061 0.000019 0.000007 0.495631 -0.000614
12 H -0.000061 -0.000276 0.000007 0.000019 -0.000614 0.495631
Total atomic charges:
1
1 C -0.024079
2 C -0.024079
3 C 0.040279
4 C 0.040279
5 C 0.040279
6 C 0.040279
7 H 0.142355
8 H 0.142355
9 H 0.150583
10 H 0.150583
11 H 0.150583
12 H 0.150583
Sum of Mulliken charges= 1.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.118276
2 C 0.118276
3 C 0.190862
4 C 0.190862
5 C 0.190862
6 C 0.190862
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= 1.00000
Electronic spatial extent (au): = 388.0940
Charge= 1.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -1.0755 Tot= 1.0755
Quadrupole moment (Debye-Ang):
XX= -24.1829 YY= -25.4809 ZZ= -28.7654
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 2.1132 XYY= 0.0000
XXY= 0.0000 XXZ= -7.0965 XZZ= 0.0000 YZZ= 0.0000
YYZ= -2.1998 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -210.4969 YYYY= -155.5227 ZZZZ= -87.9223 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -49.3609 XXZZ= -49.2517 YYZZ= -32.0094
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.095288427828D+02 E-N= 1.086696649419D+04 KE= 1.786912383857D+03
Symmetry A1 KE= 7.744376595025D+01
Symmetry A2 KE= 3.686085432944D+01
Symmetry B1 KE= 4.042840211867D+01
Symmetry B2 KE= 7.044277927639D+01
Test job not archived.
1\1\GINC-SGPCH1\FOPT\CASSCF\STO-3G\C6H6(1+,2)\MATZINGE\9-Oct-1993\1\\#
N CAS(5,6)/STO-3G OPT GUESS=READ POP=REG SCF=DIRECT TEST\\Dewarbenzene
+. B1-State (CASSCF STO-3G State=2-B1 HF=-227.5424126)\\1,2\X\X,1,rxx\
X,1,1.,2,90.\X,2,1.,1,90.,3,0.,0\C,1,rxc1,3,acxx,4,180.,0\C,2,rxc1,4,a
cxx,3,180.,0\C,1,rxc3,2,90.,4,90.,0\C,2,rxc3,1,90.,3,-90.,0\C,1,rxc3,2
,90.,4,-90.,0\C,2,rxc3,1,90.,3,90.,0\H,1,rh1,3,ah1,4,180.,0\H,2,rh1,4,
ah1,3,180.,0\H,7,rh3,5,ah3,6,-dh3,0\H,8,rh3,6,ah3,5,dh3,0\H,9,rh3,5,ah
3,6,dh3,0\H,10,rh3,6,ah3,5,-dh3,0\\rxx=1.39538749\rxc1=0.97642766\rxc3
=1.17939025\rh1=1.98608787\rh3=1.09083694\ah3=132.66579344\dh3=185.827
1271\acxx=5.12513557\ah1=21.95518026\\Version=SGI-G92RevC\State=2-B1\H
F=-227.583937\RMSD=0.000e+00\RMSF=4.288e-06\Dipole=-0.4231375,0.,0.\PG
=C02V [SGV(C2H2),X(C4H4)]\\@
THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN.
TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF.
-- HINDU PROVERB
Job cpu time: 0 days 0 hours 6 minutes 57.0 seconds.
File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 0
0Normal termination of Gaussian 92.
real 7:20.51
user 5:53.00
sys 1:04.12
|
