Entering Link 1 = E:\G94W\l1.exe PID= 194.
Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian 94(TM) system of programs. It is
based on the the Gaussian 92(TM) system (copyright 1992
Gaussian, Inc.), 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.
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Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
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it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 94, Revision E.1,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill,
B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith,
G. A. Petersson, J. A. Montgomery, K. Raghavachari,
M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman,
J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe,
C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres,
E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox,
J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart,
M. Head-Gordon, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1995.
*********************************************
Gaussian 94: x86-Win32-G94RevD.5 23-Nov-1996
23-Mar-1997
*********************************************
%chk=freq
----------------------
# HF/6-31G* B3LYP FREQ
----------------------
1/10=4,30=1,38=1/1,3;
2/12=2,17=6,18=5/2;
3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3;
4//1;
5/5=2,38=4,42=-5/2;
8/6=4,11=11,23=2/1;
11/6=1,8=1,9=11,15=111,16=11/1,2,10;
10/6=1/2;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
99//99;
----------------------------------------------------
Candidate dimer deposition tool, compute frequencies
----------------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 R2
C 1 R3 2 A3
H 1 R4 2 A4 3 D4 0
H 1 R5 2 A5 3 D5 0
C 2 R6 1 A6 3 D6 0
C 3 R7 1 A7 2 D7 0
H 3 R8 1 A8 7 D8 0
C 6 R9 2 A9 1 D9 0
H 7 R10 3 A10 1 D10 0
H 9 R11 6 A11 2 D11 0
H 9 R12 6 A12 11 D12 0
Variables:
R2 1.4766
R3 1.54531
R4 1.09904
R5 1.09904
R6 1.21951
R7 1.33911
R8 1.08978
R9 1.4766
R10 1.08978
R11 1.09905
R12 1.09905
A3 103.02145
A4 113.55228
A5 113.55858
A6 130.97261
A7 126.00539
A8 115.24849
A9 130.97482
A10 118.74681
A11 113.5544
A12 113.55769
D4 -119.33038
D5 119.33566
D6 0.03446
D7 -0.00852
D8 -179.9931
D9 -0.05829
D10 -179.98988
D11 -119.28942
D12 -121.33539
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
---------------------- ----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! R2 1.4766 calculate D2E/DX2 analytically !
! R3 1.5453 calculate D2E/DX2 analytically !
! R4 1.099 calculate D2E/DX2 analytically !
! R5 1.099 calculate D2E/DX2 analytically !
! R6 1.2195 calculate D2E/DX2 analytically !
! R7 1.3391 calculate D2E/DX2 analytically !
! R8 1.0898 calculate D2E/DX2 analytically !
! R9 1.4766 calculate D2E/DX2 analytically !
! R10 1.0898 calculate D2E/DX2 analytically !
! R11 1.099 calculate D2E/DX2 analytically !
! R12 1.099 calculate D2E/DX2 analytically !
! A3 103.0214 calculate D2E/DX2 analytically !
! A4 113.5523 calculate D2E/DX2 analytically !
! A5 113.5586 calculate D2E/DX2 analytically !
! A6 130.9726 calculate D2E/DX2 analytically !
! A7 126.0054 calculate D2E/DX2 analytically !
! A8 115.2485 calculate D2E/DX2 analytically !
! A9 130.9748 calculate D2E/DX2 analytically !
! A10 118.7468 calculate D2E/DX2 analytically !
! A11 113.5544 calculate D2E/DX2 analytically !
! A12 113.5577 calculate D2E/DX2 analytically !
! D4 -119.3304 calculate D2E/DX2 analytically !
! D5 119.3357 calculate D2E/DX2 analytically !
! D6 0.0345 calculate D2E/DX2 analytically !
! D7 -0.0085 calculate D2E/DX2 analytically !
! D8 -179.9931 calculate D2E/DX2 analytically !
! D9 -0.0583 calculate D2E/DX2 analytically !
! D10 -179.9899 calculate D2E/DX2 analytically !
! D11 -119.2894 calculate D2E/DX2 analytically !
! D12 -121.3354 calculate D2E/DX2 analytically !
------------------------------------------------------------------------
Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-07
Number of steps in this run= 40 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 1 C
2 2 C 1 1.476605( 1)
3 3 C 1 1.545305( 2) 2 103.021( 12)
4 4 H 1 1.099044( 3) 2 113.552( 13) 3 -119.330( 22) 0
5 5 H 1 1.099044( 4) 2 113.559( 14) 3 119.336( 23) 0
6 6 C 2 1.219507( 5) 1 130.973( 15) 3 .034( 24) 0
7 7 C 3 1.339110( 6) 1 126.005( 16) 2 -.009( 25) 0
8 8 H 3 1.089779( 7) 1 115.248( 17) 7 -179.993( 26) 0
9 9 C 6 1.476598( 8) 2 130.975( 18) 1 -.058( 27) 0
10 10 H 7 1.089777( 9) 3 118.747( 19) 1 -179.990( 28) 0
11 11 H 9 1.099047( 10) 6 113.554( 20) 2 -119.289( 29) 0
12 12 H 9 1.099046( 11) 6 113.558( 21) 11 -121.335( 30) 0
------------------------------------------------------------------------
Z-Matrix orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 .000000 .000000 .000000
2 6 .000000 .000000 1.476605
3 6 1.505569 .000000 -.348182
4 1 -.493514 .878339 -.439162
5 1 -.493571 -.878251 -.439273
6 6 .920756 .000554 2.276233
7 6 2.516620 .000161 .529880
8 1 1.736369 -.000028 -1.413240
9 6 2.382794 .000299 2.069390
10 1 3.538841 .000309 .152154
11 1 2.886650 -.878086 2.496559
12 1 2.887004 .878512 2.496491
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C .000000
2 C 1.476605 .000000
3 C 1.545305 2.365710 .000000
4 H 1.099044 2.164532 2.185426 .000000
5 H 1.099044 2.164607 2.185448 1.756590 .000000
6 C 2.455408 1.219507 2.688784 3.184971 3.185372
7 C 2.571799 2.688803 1.339110 3.281942 3.282090
8 H 2.238800 3.371377 1.089779 2.587031 2.586990
9 C 3.155960 2.455423 2.571804 3.916240 3.916467
10 H 3.542111 3.778567 2.093928 4.168990 4.169173
11 H 3.916196 3.184978 3.281915 4.809261 4.477164
12 H 3.916509 3.185395 3.282120 4.477272 4.809700
6 7 8 9 10
6 C .000000
7 C 2.365699 .000000
8 H 3.778550 2.093922 .000000
9 C 1.476598 1.545315 3.542115 .000000
10 H 3.371362 1.089777 2.387335 2.238803 .000000
11 H 2.164553 2.185421 4.169012 1.099047 2.587116
12 H 2.164591 2.185461 4.169148 1.099046 2.586899
11 12
11 H .000000
12 H 1.756597 .000000
Interatomic angles:
C2-C1-C3=103.0214 C2-C1-H4=113.5523 C3-C1-H4=110.332
C2-C1-H5=113.5586 C3-C1-H5=110.3337 H4-C1-H5=106.097
C1-C2-C6=130.9726 C1-C3-C7=126.0054 C1-C3-H8=115.2485
C7-C3-H8=118.7461 C2-C6-C9=130.9748 C3-C7-H10=118.7468
C6-C9-H11=113.5544 C6-C9-H12=113.5577 H11-C9-H12=106.0973
Stoichiometry C6H6
Framework group C1[X(C6H6)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 1.577978 -.144423 -.000011
2 6 .609762 -1.259286 .000177
3 6 .669551 1.105668 .000011
4 1 2.238447 -.136505 -.878428
5 1 2.238769 -.136341 .878163
6 6 -.609745 -1.259276 -.000234
7 6 -.669560 1.105666 .000006
8 1 1.193656 2.061143 -.000087
9 6 -1.577982 -.144441 .000059
10 1 -1.193679 2.061131 -.000145
11 1 -2.238396 -.136522 .878520
12 1 -2.238824 -.136357 -.878077
----------------------------------------------------------
Rotational constants (GHZ): 6.3580816 4.7845606 2.8250257
Isotopes: C-12,C-12,C-12,H-1,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1
Standard basis: 6-31G(d) (6D, 7F)
There are 102 symmetry adapted basis functions of A symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
102 basis functions 192 primitive gaussians
21 alpha electrons 21 beta electrons
nuclear repulsion energy 200.9437220166 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 1.699E-03
Projected INDO Guess.
Requested convergence on RMS density matrix=1.00E-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00E-06.
Integral accuracy reduced to 1.0E-05 until final iterations.
Initial convergence to 1.0E-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -232.100261525 A.U. after 14 cycles
Convg = .3583E-08 -V/T = 2.0100
S**2 = .0000
Range of M.O.s used for correlation: 1 102
NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0
NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81
G2DrvN: can do 12 atoms at a time, so will make 1 passes doing MaxLOS=2.
FoFDir used for L=0 through L=2.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Integrals replicated using symmetry in FoFDir.
MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2.
IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2.
There are 39 degrees of freedom in the 1st order CPHF.
36 vectors were produced by pass 0.
AX will form 36 AO Fock derivatives at one time.
36 vectors were produced by pass 1.
36 vectors were produced by pass 2.
36 vectors were produced by pass 3.
36 vectors were produced by pass 4.
24 vectors were produced by pass 5.
3 vectors were produced by pass 6.
1 vectors were produced by pass 7.
Inv2: IOpt= 1 Iter= 1 AM= 2.68E-15 Conv= 1.00E-12.
Inverted reduced A of dimension 208 with in-core refinement.
Full mass-weighted force constant matrix:
Low frequencies --- -17.8318 -4.9700 -.0006 -.0003 .0005 14.0731
Low frequencies --- 225.7583 246.9396 362.6438
Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1 2 3
?A ?A ?A
Frequencies -- 225.7573 246.9313 362.6437
Red. masses -- 1.8972 3.6644 11.1177
Frc consts -- .0570 .1316 .8614
IR Inten -- 8.6023 .0000 69.8146
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 .00 .00 .15 .00 .00 -.04 .13 .05 .00
2 6 .00 .00 -.11 .00 .00 .34 -.27 .59 .00
3 6 .00 .00 -.08 .00 .00 .01 .12 .08 .00
4 1 .28 .03 .36 -.30 -.15 -.27 .08 -.05 -.03
5 1 -.28 -.03 .36 .30 .15 -.27 .08 -.05 .03
6 6 .00 .00 -.11 .00 .00 -.34 -.27 -.59 .00
7 6 .00 .00 -.08 .00 .00 -.01 .12 -.08 .00
8 1 .00 .00 -.19 .00 .00 .04 .11 .08 .00
9 6 .00 .00 .15 .00 .00 .04 .13 -.05 .00
10 1 .00 .00 -.19 .00 .00 -.04 .11 -.08 .00
11 1 .28 -.03 .36 .30 -.15 .27 .08 .05 -.03
12 1 -.28 .03 .36 -.30 .15 .28 .08 .05 .03
4 5 6
?A ?A ?A
Frequencies -- 411.9220 542.8848 698.4378
Red. masses -- 2.4925 6.7420 1.1275
Frc consts -- .2492 1.1707 .3241
IR Inten -- .0000 1.0016 28.6964
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 .00 .00 -.03 .32 -.04 .00 .00 .00 .04
2 6 .00 .00 -.06 .00 .31 .00 .00 .00 -.03
3 6 .00 .00 .25 .03 -.25 .00 .00 .00 .06
4 1 -.24 .15 -.21 .29 -.06 -.02 -.18 .10 -.10
5 1 .24 -.15 -.21 .29 -.06 .02 .18 -.10 -.10
6 6 .00 .00 .06 .00 .31 .00 .00 .00 -.03
7 6 .00 .00 -.25 -.03 -.25 .00 .00 .00 .06
8 1 .00 .00 .43 -.23 -.11 .00 .00 .00 -.62
9 6 .00 .00 .03 -.32 -.04 .00 .00 .00 .04
10 1 .00 .00 -.43 .23 -.11 .00 .00 .00 -.62
11 1 .24 .15 .21 -.29 -.06 .02 -.18 -.10 -.10
12 1 -.24 -.15 .21 -.29 -.06 -.02 .18 .10 -.10
7 8 9
?A ?A ?A
Frequencies -- 772.4592 822.8175 900.3946
Red. masses -- 7.1309 3.8199 2.4455
Frc consts -- 2.5069 1.5237 1.1681
IR Inten -- 19.1128 1.4917 2.7861
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 -.20 .19 .00 .15 -.20 .00 -.11 .11 .00
2 6 -.08 -.11 .00 -.01 .00 .00 .02 .04 .00
3 6 .30 .30 .00 .05 .25 .00 .07 -.18 .00
4 1 -.15 .01 .04 .14 -.37 -.01 -.10 .26 .01
5 1 -.15 .01 -.04 .14 -.37 .01 -.10 .26 -.01
6 6 -.08 .11 .00 .01 .00 .00 .02 -.04 .00
7 6 .30 -.30 .00 -.05 .25 .00 .07 .18 .00
8 1 .11 .40 .00 .18 .19 .00 .39 -.35 .00
9 6 -.20 -.19 .00 -.15 -.20 .00 -.11 -.11 .00
10 1 .11 -.40 .00 -.18 .19 .00 .39 .35 .00
11 1 -.15 -.01 .04 -.14 -.37 .01 -.10 -.26 .01
12 1 -.15 -.01 -.04 -.14 -.37 -.01 -.10 -.26 -.01
10 11 12
?A ?A ?A
Frequencies -- 929.5877 930.9461 981.8033
Red. masses -- 1.1877 4.2691 1.7567
Frc consts -- .6047 2.1799 .9977
IR Inten -- .0000 21.0814 .0000
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 .00 .00 .08 .24 .16 .00 .00 .00 .12
2 6 .00 .00 -.03 .06 -.25 .00 .00 .00 -.06
3 6 .00 .00 .03 .01 .03 .00 .00 .00 -.13
4 1 -.23 .04 -.10 .24 .30 .00 -.34 -.08 -.14
5 1 .23 -.04 -.10 .24 .30 .00 .34 .08 -.14
6 6 .00 .00 .03 -.06 -.25 .00 .00 .00 .06
7 6 .00 .00 -.03 -.01 .03 .00 .00 .00 .13
8 1 .00 .00 -.60 -.18 .14 .00 .00 .00 .43
9 6 .00 .00 -.08 -.24 .16 .00 .00 .00 -.12
10 1 .00 .00 .60 .18 .14 .00 .00 .00 -.42
11 1 .23 .04 .10 -.24 .30 .00 .34 -.08 .14
12 1 -.23 -.04 .10 -.24 .30 .00 -.34 .08 .14
13 14 15
?A ?A ?A
Frequencies -- 984.0890 1119.7613 1179.2920
Red. masses -- 1.6979 4.5028 1.0889
Frc consts -- .9688 3.3265 .8922
IR Inten -- 6.9623 4.3007 .0000
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 .00 .00 .14 -.22 -.16 .00 .00 .00 .01
2 6 .00 .00 -.05 .24 .16 .00 .00 .00 .04
3 6 .00 .00 -.09 .00 .06 .00 .00 .00 -.05
4 1 -.40 -.02 -.16 -.19 -.35 .01 -.01 .50 .00
5 1 .40 .02 -.16 -.19 -.35 -.01 .01 -.50 .00
6 6 .00 .00 -.05 .24 -.16 .00 .00 .00 -.04
7 6 .00 .00 -.09 .00 -.06 .00 .00 .00 .05
8 1 .00 .00 .31 .12 -.01 .00 .00 .00 .04
9 6 .00 .00 .14 -.22 .16 .00 .00 .00 -.01
10 1 .00 .00 .31 .12 .01 .00 .00 .00 -.04
11 1 -.40 .02 -.16 -.19 .35 .01 .01 .50 .00
12 1 .40 -.02 -.16 -.19 .35 -.01 -.01 -.50 .00
16 17 18
?A ?A ?A
Frequencies -- 1193.4935 1205.4162 1293.2892
Red. masses -- 1.0378 1.0703 1.4784
Frc consts -- .8710 .9162 1.4569
IR Inten -- 2.1811 2.0692 .0222
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 -.02 .02 .00 .00 .00 -.01 .00 -.13 .00
2 6 -.01 -.01 .00 .00 .00 .04 .00 .01 .00
3 6 -.02 .00 .00 .00 .00 -.04 .00 .07 .00
4 1 -.02 -.20 .00 .02 .49 .01 -.03 .48 -.02
5 1 -.02 -.20 .00 -.02 -.49 .01 -.03 .48 .02
6 6 .01 -.01 .00 .00 .00 .04 .00 -.01 .00
7 6 .02 .00 .00 .00 .00 -.04 .00 -.07 .00
8 1 -.57 .30 .00 .00 .00 .08 .14 .00 .00
9 6 .02 .02 .00 .00 .00 -.01 .00 .13 .00
10 1 .57 .30 .00 .00 .00 .08 .14 .00 .00
11 1 .02 -.20 .00 .02 -.49 .01 -.03 -.48 -.02
12 1 .02 -.20 .00 -.02 .49 .01 -.03 -.48 .02
19 20 21
?A ?A ?A
Frequencies -- 1323.6427 1369.0227 1503.8232
Red. masses -- 1.4671 1.3715 1.1045
Frc consts -- 1.5144 1.5145 1.4717
IR Inten -- .5530 2.9286 1.5393
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 .00 .13 .00 -.03 -.03 .00 -.06 -.02 .00
2 6 .00 -.02 .00 .01 .02 .00 .00 .01 .00
3 6 .05 -.02 .00 .08 -.09 .00 .02 .00 .00
4 1 .07 -.44 .04 -.03 .12 .00 .39 .05 .32
5 1 .07 -.44 -.04 -.03 .12 .00 .39 .05 -.32
6 6 .00 -.02 .00 .01 -.02 .00 .00 .01 .00
7 6 -.05 -.02 .00 .08 .09 .00 -.02 .00 .00
8 1 .26 -.14 .00 -.61 .29 .00 -.03 .02 .00
9 6 .00 .13 .00 -.03 .03 .00 .06 -.02 .00
10 1 -.26 -.14 .00 -.61 -.29 .00 .03 .02 .00
11 1 -.07 -.44 -.04 -.03 -.12 .00 -.38 .05 -.30
12 1 -.07 -.44 .04 -.03 -.12 .00 -.38 .05 .31
22 23 24
?A ?A ?A
Frequencies -- 1503.9111 1695.3816 2225.2459
Red. masses -- 1.0789 5.9178 11.5499
Frc consts -- 1.4378 10.0218 33.6964
IR Inten -- .4342 16.9155 3.1778
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 .05 .01 .00 -.04 -.01 .00 -.06 -.04 .00
2 6 .00 -.01 .00 -.02 .00 .00 .69 .06 .00
3 6 .01 .00 .00 .47 -.04 .00 .03 .00 .00
4 1 -.38 -.02 -.30 -.14 .19 -.07 -.06 -.07 -.02
5 1 -.38 -.02 .30 -.14 .19 .07 -.06 -.07 .02
6 6 .00 .01 .00 .02 .00 .00 -.69 .06 .00
7 6 .01 .00 .00 -.47 -.04 .00 -.03 .00 .00
8 1 .00 .00 .00 -.15 .37 .00 -.02 .03 .00
9 6 .06 -.01 .00 .04 -.01 .00 .06 -.04 .00
10 1 .00 .00 .00 .15 .37 .00 .02 .03 .00
11 1 -.40 .02 -.32 .14 .19 .07 .06 -.07 .02
12 1 -.40 .02 .32 .14 .19 -.07 .06 -.07 -.02
25 26 27
?A ?A ?A
Frequencies -- 3030.9097 3031.5831 3053.5769
Red. masses -- 1.0583 1.0584 1.1033
Frc consts -- 5.7280 5.7313 6.0611
IR Inten -- 1.0126 95.6830 26.4980
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 -.05 .00 .00 .05 .00 .00 .00 .00 .02
2 6 .00 .00 .00 .00 .00 .00 .00 .00 .00
3 6 .00 .00 .00 .00 .00 .00 .00 .00 .00
4 1 .28 .00 -.40 -.29 .00 .41 .11 .00 -.14
5 1 .28 .00 .40 -.29 .00 -.41 -.11 .00 -.14
6 6 .00 .00 .00 .00 .00 .00 .00 .00 .00
7 6 .00 .00 .00 .00 .00 .00 .00 .00 .00
8 1 -.02 -.02 .00 .01 .02 .00 .00 .00 .00
9 6 .05 .00 .00 .05 .00 .00 .00 .00 .09
10 1 .02 -.03 .00 .01 -.02 .00 .00 .00 .00
11 1 -.29 .00 .41 -.28 .00 .40 .42 .00 -.54
12 1 -.29 .00 -.41 -.28 .00 -.40 -.42 .00 -.54
28 29 30
?A ?A ?A
Frequencies -- 3053.5931 3152.0348 3174.6925
Red. masses -- 1.1031 1.0836 1.0965
Frc consts -- 6.0602 6.3430 6.5111
IR Inten -- 9.3763 6.1956 21.9013
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 .00 .00 .09 .00 .00 .00 .00 .00 .00
2 6 .00 .00 .00 .00 .00 .00 .00 .00 .00
3 6 .00 .00 .00 -.03 -.05 .00 -.04 -.05 .00
4 1 .42 .00 -.54 .01 .00 -.01 .01 .00 -.02
5 1 -.42 .00 -.54 .01 .00 .01 .01 .00 .02
6 6 .00 .00 .00 .00 .00 .00 .00 .00 .00
7 6 .00 .00 .00 -.03 .05 .00 .04 -.05 .00
8 1 .00 .00 .00 .34 .62 .00 .34 .61 .00
9 6 .00 .00 -.02 .00 .00 .00 .00 .00 .00
10 1 .00 .00 .00 .34 -.62 .00 -.34 .62 .00
11 1 -.11 .00 .14 .01 .00 -.01 -.01 .00 .02
12 1 .11 .00 .14 .01 .00 .01 -.01 .00 -.02
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 6 and mass 12.00000
Atom 4 has atomic number 1 and mass 1.00783
Atom 5 has atomic number 1 and mass 1.00783
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 6 and mass 12.00000
Atom 8 has atomic number 1 and mass 1.00783
Atom 9 has atomic number 6 and mass 12.00000
Atom 10 has atomic number 1 and mass 1.00783
Atom 11 has atomic number 1 and mass 1.00783
Atom 12 has atomic number 1 and mass 1.00783
Molecular mass: 78.04695 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 283.84995 377.20102 638.84061
X 1.00000 .00000 -.00001
Y .00000 1.00000 -.00001
Z .00001 .00001 1.00000
THIS MOLECULE IS AN ASYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURES (KELVIN) .30514 .22962 .13558
ROTATIONAL CONSTANTS (GHZ) 6.35808 4.78456 2.82503
Zero-point vibrational energy 256714.7 (Joules/Mol)
61.35629 (Kcal/Mol)
WARNING-- EXPLICIT CONSIDERATION OF 5 DEGREES OF FREEDOM AS
VIBRATIONS MAY CAUSE SIGNIFICANT ERROR
VIBRATIONAL TEMPERATURES: 324.81 355.28 521.76 592.66 781.09
(KELVIN) 1004.89 1111.39 1183.84 1295.46 1337.46
1339.42 1412.59 1415.88 1611.08 1696.73
1717.16 1734.31 1860.74 1904.42 1969.71
2163.65 2163.78 2439.26 3201.61 4360.78
4361.75 4393.39 4393.41 4535.05 4567.65
Zero-point correction= .097777 (Hartree/Particle)
Thermal correction to Energy= .103080
Thermal correction to Enthalpy= .104024
Thermal correction to Gibbs Free Energy= .069546
Sum of electronic and zero-point Energies= -232.002484
Sum of electronic and thermal Energies= -231.997181
Sum of electronic and thermal Enthalpies= -231.996237
Sum of electronic and thermal Free Energies= -232.030716
E (Thermal) CV S
KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN
TOTAL 64.684 19.525 72.566
ELECTRONIC .000 .000 .000
TRANSLATIONAL .889 2.981 38.979
ROTATIONAL .889 2.981 25.729
VIBRATIONAL 62.906 13.564 7.858
VIBRATION 1 .650 1.802 1.912
VIBRATION 2 .661 1.768 1.752
VIBRATION 3 .737 1.549 1.111
VIBRATION 4 .776 1.444 .920
VIBRATION 5 .898 1.155 .559
Q LOG10(Q) LN(Q)
TOTAL BOT .102642E-31 -31.988673 -74.994826
TOTAL V=0 .967245E+13 12.985536 28.562119
VIB (BOT) .404535E-44 -44.393044 -102.218762
VIB (BOT) 1 .874045E+00 -.058466 -.134623
VIB (BOT) 2 .791536E+00 -.101529 -.233780
VIB (BOT) 3 .504540E+00 -.297104 -.684108
VIB (BOT) 4 .428888E+00 -.367656 -.846559
VIB (BOT) 5 .291044E+00 -.536041 -1.234280
VIB (V=0) .381211E+01 .581166 1.338183
VIB (V=0) 1 .150695E+01 .178100 .410090
VIB (V=0) 2 .143623E+01 .157224 .362023
VIB (V=0) 3 .121032E+01 .082902 .190888
VIB (V=0) 4 .115875E+01 .063988 .147338
VIB (V=0) 5 .107854E+01 .032836 .075607
ELECTRONIC .100000E+01 .000000 .000000
TRANSLATIONAL .271016E+08 7.432994 17.115102
ROTATIONAL .936217E+05 4.971376 11.447017
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -.000027886 -.000002380 .000034363
2 6 -.000008650 .000008203 -.000021756
3 6 -.000027436 .000007119 -.000042506
4 1 .000012087 .000023584 -.000014201
5 1 .000011715 -.000023987 -.000010056
6 6 .000021445 -.000014950 .000007158
7 6 .000044288 .000007383 .000025664
8 1 -.000012829 -.000003876 .000006860
9 6 -.000027264 .000003348 .000028353
10 1 -.000004350 -.000004621 .000012644
11 1 .000008800 -.000022646 -.000010844
12 1 .000010081 .000022823 -.000015679
-------------------------------------------------------------------
Cartesian Forces: Max .000044288 RMS .000019634
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 C
2 C 1 -.000013( 1)
3 C 1 -.000001( 2) 2 -.000013( 12)
4 H 1 .000019( 3) 2 .000015( 13) 3 .000042( 22) 0
5 H 1 .000018( 4) 2 .000007( 14) 3 -.000042( 23) 0
6 C 2 .000016( 5) 1 -.000043( 15) 3 -.000012( 24) 0
7 C 3 .000055( 6) 1 -.000028( 16) 2 -.000014( 25) 0
8 H 3 -.000009( 7) 1 -.000023( 17) 7 -.000007( 26) 0
9 C 6 -.000009( 8) 2 -.000039( 18) 1 .000000( 27) 0
10 H 7 -.000008( 9) 3 .000021( 19) 1 -.000008( 28) 0
11 H 9 .000018( 10) 6 .000007( 20) 2 -.000008( 29) 0
12 H 9 .000017( 11) 6 .000012( 21) 11 -.000045( 30) 0
------------------------------------------------------------------------
Internal Forces: Max .000055273 RMS .000023641
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 40
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
Eigenvalues --- .00557 .02336 .03785 .04543 .07104
Eigenvalues --- .09287 .10111 .13594 .15113 .18147
Eigenvalues --- .20990 .21332 .23187 .25300 .25375
Eigenvalues --- .26458 .32301 .32401 .33876 .34384
Eigenvalues --- .34864 .35336 .35982 .37480 .45472
Eigenvalues --- .59389 .96445 2.16711 2.34475 14.35285
Angle between quadratic step and forces= 71.45 degrees.
Linear search not attempted -- first point.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R2 2.79038 -.00001 .00000 -.00005 -.00005 2.79033
R3 2.92020 .00000 .00000 .00005 .00005 2.92025
R4 2.07689 .00002 .00000 .00005 .00005 2.07694
R5 2.07689 .00002 .00000 .00005 .00005 2.07694
R6 2.30453 .00002 .00000 .00002 .00002 2.30455
R7 2.53055 .00006 .00000 .00007 .00007 2.53062
R8 2.05938 -.00001 .00000 -.00003 -.00003 2.05936
R9 2.79036 -.00001 .00000 -.00004 -.00004 2.79033
R10 2.05938 -.00001 .00000 -.00003 -.00003 2.05936
R11 2.07690 .00002 .00000 .00005 .00005 2.07694
R12 2.07690 .00002 .00000 .00005 .00005 2.07694
A3 1.79806 -.00001 .00000 -.00001 -.00001 1.79805
A4 1.98186 .00001 .00000 .00014 .00014 1.98201
A5 1.98197 .00001 .00000 .00003 .00003 1.98201
A6 2.28590 -.00004 .00000 .00004 .00004 2.28594
A7 2.19921 -.00003 .00000 -.00002 -.00002 2.19919
A8 2.01147 -.00002 .00000 -.00009 -.00009 2.01137
A9 2.28594 -.00004 .00000 .00000 .00000 2.28594
A10 2.07252 .00002 .00000 .00010 .00010 2.07262
A11 1.98190 .00001 .00000 .00011 .00011 1.98200
A12 1.98196 .00001 .00000 .00005 .00005 1.98201
D4 -2.08271 .00004 .00000 .00014 .00014 -2.08257
D5 2.08280 -.00004 .00000 -.00023 -.00023 2.08257
D6 .00060 -.00001 .00000 -.00060 -.00060 .00000
D7 -.00015 -.00001 .00000 .00015 .00015 .00000
D8 -3.14147 -.00001 .00000 -.00012 -.00012 -3.14159
D9 -.00102 .00000 .00000 .00101 .00101 .00000
D10 -3.14142 -.00001 .00000 -.00018 -.00018 -3.14159
D11 -2.08199 -.00001 .00000 -.00057 -.00057 -2.08256
D12 -2.11770 -.00004 .00000 -.00035 -.00035 -2.11805
Item Value Threshold Converged?
Maximum Force .000055 .000450 YES
RMS Force .000024 .000300 YES
Maximum Displacement .001013 .001800 YES
RMS Displacement .000262 .001200 YES
Predicted change in Energy=-2.952759E-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
---------------------- ----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! R2 1.4766 -DE/DX = 0. !
! R3 1.5453 -DE/DX = 0. !
! R4 1.099 -DE/DX = 0. !
! R5 1.099 -DE/DX = 0. !
! R6 1.2195 -DE/DX = 0. !
! R7 1.3391 -DE/DX = 0.0001 !
! R8 1.0898 -DE/DX = 0. !
! R9 1.4766 -DE/DX = 0. !
! R10 1.0898 -DE/DX = 0. !
! R11 1.099 -DE/DX = 0. !
! R12 1.099 -DE/DX = 0. !
! A3 103.0214 -DE/DX = 0. !
! A4 113.5523 -DE/DX = 0. !
! A5 113.5586 -DE/DX = 0. !
! A6 130.9726 -DE/DX = 0. !
! A7 126.0054 -DE/DX = 0. !
! A8 115.2485 -DE/DX = 0. !
! A9 130.9748 -DE/DX = 0. !
! A10 118.7468 -DE/DX = 0. !
! A11 113.5544 -DE/DX = 0. !
! A12 113.5577 -DE/DX = 0. !
! D4 -119.3304 -DE/DX = 0. !
! D5 119.3357 -DE/DX = 0. !
! D6 0.0345 -DE/DX = 0. !
! D7 -0.0085 -DE/DX = 0. !
! D8 -179.9931 -DE/DX = 0. !
! D9 -0.0583 -DE/DX = 0. !
! D10 -179.9899 -DE/DX = 0. !
! D11 -119.2894 -DE/DX = 0. !
! D12 -121.3354 -DE/DX = 0. !
------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -10.21971 -10.21970 -10.19841 -10.19756 -10.17056
Alpha occ. eigenvalues -- -10.16839 -.83951 -.75167 -.72812 -.64021
Alpha occ. eigenvalues -- -.55402 -.48516 -.45491 -.44797 -.42406
Alpha occ. eigenvalues -- -.42335 -.38389 -.35826 -.25870 -.24445
Alpha occ. eigenvalues -- -.24022
Alpha virt. eigenvalues -- -.04085 .01876 .06663 .10283 .12807
Alpha virt. eigenvalues -- .14463 .16431 .16594 .19851 .20326
Alpha virt. eigenvalues -- .25991 .26019 .34271 .43053 .48227
Alpha virt. eigenvalues -- .51979 .52195 .55808 .56126 .59145
Alpha virt. eigenvalues -- .60404 .62110 .62584 .65588 .66662
Alpha virt. eigenvalues -- .69999 .72340 .73467 .73620 .79990
Alpha virt. eigenvalues -- .83191 .83495 .83530 .87937 .89180
Alpha virt. eigenvalues -- .90555 .91029 .92213 .96104 .96770
Alpha virt. eigenvalues -- 1.11272 1.26037 1.28112 1.32056 1.41196
Alpha virt. eigenvalues -- 1.48747 1.53456 1.56901 1.57181 1.66938
Alpha virt. eigenvalues -- 1.72805 1.79903 1.84326 1.85492 1.87142
Alpha virt. eigenvalues -- 1.98180 1.99343 2.00051 2.07087 2.12138
Alpha virt. eigenvalues -- 2.18459 2.21919 2.30895 2.34058 2.37541
Alpha virt. eigenvalues -- 2.40032 2.44612 2.52206 2.54784 2.61239
Alpha virt. eigenvalues -- 2.67354 2.75513 2.83484 3.07898 3.19746
Alpha virt. eigenvalues -- 4.08202 4.15380 4.18345 4.34048 4.40342
Alpha virt. eigenvalues -- 4.67561
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.022118 .403127 .360681 .358572 .358576 -.056085
2 C .403127 4.893759 -.058207 -.030763 -.030778 .918513
3 C .360681 -.058207 4.913464 -.035859 -.035878 -.029992
4 H .358572 -.030763 -.035859 .579829 -.043543 .000361
5 H .358576 -.030778 -.035878 -.043543 .579865 .000375
6 C -.056085 .918513 -.029992 .000361 .000375 4.893741
7 C -.035489 -.029993 .719037 -.000298 -.000293 -.058207
8 H -.048942 .005075 .344826 .000526 .000526 .001921
9 C -.019192 -.056087 -.035489 .000291 .000289 .403129
10 H .005356 .001921 -.032883 -.000101 -.000101 .005075
11 H .000291 .000361 -.000298 -.000042 .000135 -.030760
12 H .000289 .000376 -.000292 .000135 -.000042 -.030781
7 8 9 10 11 12
1 C -.035489 -.048942 -.019192 .005356 .000291 .000289
2 C -.029993 .005075 -.056087 .001921 .000361 .000376
3 C .719037 .344826 -.035489 -.032883 -.000298 -.000292
4 H -.000298 .000526 .000291 -.000101 -.000042 .000135
5 H -.000293 .000526 .000289 -.000101 .000135 -.000042
6 C -.058207 .001921 .403129 .005075 -.030760 -.030781
7 C 4.913471 -.032883 .360677 .344826 -.035860 -.035877
8 H -.032883 .595120 .005356 -.005269 -.000101 -.000101
9 C .360677 .005356 5.022124 -.048942 .358570 .358577
10 H .344826 -.005269 -.048942 .595119 .000527 .000525
11 H -.035860 -.000101 .358570 .000527 .579826 -.043543
12 H -.035877 -.000101 .358577 .000525 -.043543 .579866
Total atomic charges:
1
1 C -.349302
2 C -.017303
3 C -.109107
4 H .170892
5 H .170870
6 C -.017291
7 C -.109111
8 H .133947
9 C -.349303
10 H .133947
11 H .170894
12 H .170867
Sum of Mulliken charges= .00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C -.007540
2 C -.017303
3 C .024839
4 H .000000
5 H .000000
6 C -.017291
7 C .024836
8 H .000000
9 C -.007541
10 H .000000
11 H .000000
12 H .000000
Sum of Mulliken charges= .00000
Electronic spatial extent (au): = 463.8419
Charge= .0000 electrons
Dipole moment (Debye):
X= -.0001 Y= 1.8837 Z= .0000 Tot= 1.8837
Quadrupole moment (Debye-Ang):
XX= -30.0556 YY= -37.6533 ZZ= -36.3577
XY= .0001 XZ= -.0010 YZ= -.0004
Octapole moment (Debye-Ang**2):
XXX= -.0002 YYY= 13.5194 ZZZ= .0002 XYY= -.0003
XXY= 2.6340 XXZ= -.0002 XZZ= .0000 YZZ= .2070
YYZ= -.0008 XYZ= .0014
Hexadecapole moment (Debye-Ang**3):
XXXX= -321.6836 YYYY= -257.4877 ZZZZ= -50.5037 XXXY= .0001
XXXZ= -.0008 YYYX= .0005 YYYZ= -.0022 ZZZX= -.0034
ZZZY= -.0005 XXYY= -96.9042 XXZZ= -58.9950 YYZZ= -55.3157
XXYZ= -.0005 YYXZ= -.0020 ZZXY= .0001
N-N= 2.009437220166E+02 E-N=-9.388745463633E+02 KE= 2.297956579377E+02
Exact polarizability: 78.079 .000 52.141 .003 -.001 32.024
Approx polarizability: 152.973 -.001 74.228 .018 .000 46.166
1|1|GINC-UNK|Freq|RB3LYP|6-31G(d)|C6H6|PCUSER|26-Mar-1997|1||# HF/6-31
G* B3LYP FREQ||Candidate dimer deposition tool, compute frequencies||0
,1|C|C,1,R2|C,1,R3,2,A3|H,1,R4,2,A4,3,D4,0|H,1,R5,2,A5,3,D5,0|C,2,R6,1
,A6,3,D6,0|C,3,R7,1,A7,2,D7,0|H,3,R8,1,A8,7,D8,0|C,6,R9,2,A9,1,D9,0|H,
7,R10,3,A10,1,D10,0|H,9,R11,6,A11,2,D11,0|H,9,R12,6,A12,11,D12,0||R2=1
.47660465|R3=1.54530502|R4=1.09904443|R5=1.09904441|R6=1.21950713|R7=1
.33911049|R8=1.08977912|R9=1.47659752|R10=1.08977734|R11=1.0990465|R12
=1.09904564|A3=103.02144609|A4=113.55228071|A5=113.55857974|A6=130.972
61341|A7=126.00539148|A8=115.2484874|A9=130.97481616|A10=118.74681004|
A11=113.55440111|A12=113.55769087|D4=-119.3303833|D5=119.33566411|D6=0
.03445799|D7=-0.00852411|D8=-179.99309853|D9=-0.05829224|D10=-179.9898
7676|D11=-119.28942222|D12=-121.33538946||Version=x86-Win32-G94RevD.5|
HF=-232.1002615|RMSD=3.583e-009|RMSF=1.963e-005|Dipole=0.485971,-0.000
0323,-0.5595389|DipoleDeriv=0.2589968,0.0000948,0.2392201,0.0002662,0.
2911627,0.0001225,0.0360397,0.0000672,0.4227933,-0.6800694,-0.0001395,
-0.1683581,-0.0003039,-0.134405,0.0001664,0.1924712,0.0001134,0.100827
3,0.2081828,-0.0000358,-0.145536,-0.0000458,-0.195225,-0.0000681,-0.05
1724,-0.0000154,-0.1293858,-0.0279995,0.0527653,-0.0455119,0.091287,-0
.0423228,0.0897844,-0.0326227,0.0604588,-0.0161213,-0.0280293,-0.05277
66,-0.0455032,-0.0913184,-0.0423389,-0.0898313,-0.0325884,-0.0604946,-
0.0161226,0.0888987,0.0000769,0.0836558,0.0000291,-0.1343989,-0.000446
7,-0.2771792,-0.0001819,-0.6680338,-0.1501295,0.000034,-0.0010226,0.00
00232,-0.1952269,0.0000454,-0.0948568,0.0000056,0.2289342,0.0162144,0.
0000113,0.0946911,-0.0000248,0.1231233,0.0000403,0.0309464,-0.0000192,
-0.1093195,0.4577431,0.0000379,0.0079234,0.0001696,0.2911706,0.0002441
,0.2111256,0.0000591,0.2239983,-0.0894248,-0.000021,0.0458918,-0.00001
09,0.1231252,-0.0000464,0.1096423,-0.0000015,-0.0036818,-0.0271656,0.0
672475,-0.0327383,0.1016763,-0.0423361,0.0778145,-0.0456317,0.0437814,
-0.0169337,-0.0272177,-0.0672948,-0.0327121,-0.1017476,-0.0423281,-0.0
778252,-0.0456224,-0.0437729,-0.0169546|Polar=66.9269936,0.0061786,32.
0240912,12.841112,0.0064181,63.2926111|PG=C01 [X(C6H6)]|NImag=0||0.415
30661,0.00001016,0.53741183,0.09233930,0.00002743,0.50330271,-0.023809
82,0.00002994,-0.03390556,0.63144396,0.00000276,-0.05869965,-0.0000137
6,0.00026896,0.05769004,-0.02389590,0.00001703,-0.23997341,0.52677592,
0.00025191,0.74517254,-0.14824399,0.00000421,0.00693312,-0.00717234,0.
00000138,0.03104379,0.61788269,-0.00000311,-0.07308631,-0.00000568,0.0
0000100,0.00402850,0.00000243,0.00004676,0.13786959,0.01816515,-0.0000
0363,-0.07800006,0.02500616,-0.00000231,-0.02702482,0.14225446,0.00005
698,0.74313914,-0.09485571,0.09304391,-0.04256524,0.00081323,-0.003869
06,-0.00027837,-0.01853932,0.02359446,-0.01371145,0.10512884,0.0914814
3,-0.21405991,0.07900864,-0.00222237,0.00494104,0.00232549,-0.00062102
,0.00356226,-0.00162506,-0.09965458,0.23042146,-0.04181037,0.08013476,
-0.08304366,-0.01349531,0.02500047,-0.02158299,0.00180544,-0.00623219,
0.00460246,0.04798809,-0.08750933,0.09478006,-0.09487729,-0.09304696,-
0.04257830,0.00081034,0.00387146,-0.00028027,-0.01853669,-0.02359327,-
0.01371370,0.00715024,0.01176286,0.00567974,0.10514830,-0.09148471,-0.
21402921,-0.07901967,0.00222356,0.00494256,-0.00232298,0.00062204,0.00
356166,0.00162554,-0.01176628,-0.02416719,-0.01015682,0.09965839,0.230
38814,-0.04182247,-0.08014338,-0.08306600,-0.01348570,-0.02499804,-0.0
2157584,0.00180444,0.00623221,0.00460202,0.00567961,0.01015320,0.00622
557,0.04800371,0.08752119,0.09480442,-0.01298501,-0.00004071,0.0015989
9,-0.56307474,-0.00027805,-0.53358056,-0.00558757,-0.00000166,-0.00430
966,0.00156260,-0.00086247,-0.00039755,0.00156611,0.00086323,-0.000412
77,0.88911337,-0.00000697,-0.00000006,-0.00000107,-0.00026514,-0.01424
500,-0.00023387,-0.00000410,-0.00015435,0.00000224,-0.00062212,-0.0004
6594,-0.00015218,0.00062189,-0.00046444,0.00014908,0.00025182,0.057690
27,0.00942816,-0.00003155,-0.01967477,-0.49279363,-0.00022761,-0.41783
509,-0.01459505,-0.00000310,-0.01718467,-0.00059195,-0.00166784,-0.000
30928,-0.00059137,0.00166815,-0.00031979,0.49032346,0.00023111,0.48752
081,-0.02514098,-0.00000637,-0.00472522,-0.01957880,0.00000242,-0.0023
3133,-0.35120640,-0.00004341,-0.21687594,-0.00124827,-0.00069624,0.000
97037,-0.00124986,0.00069643,0.00096980,-0.01885943,0.00000332,0.02666
074,0.78015343,-0.00000284,0.00527377,0.00000217,-0.00000346,-0.000154
43,-0.00000216,-0.00004404,-0.04836163,-0.00003981,0.00047925,-0.00014
020,0.00001782,-0.00047883,-0.00014028,-0.00001862,0.00000853,0.004028
40,-0.00000381,0.00009137,0.13786858,0.00240660,-0.00000165,0.01431054
,-0.01261597,-0.00000233,-0.00319332,-0.20600016,-0.00003579,-0.291370
04,0.00407734,-0.00063144,-0.00023439,0.00407760,0.00063111,-0.0002326
7,0.03269933,-0.00000299,-0.01533686,0.11929573,0.00003806,0.58086000,
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HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE.
-- WHATLEY
Job cpu time: 2 days 21 hours 42 minutes 4.0 seconds.
File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 94