入力ファイル
%chk=gDCE.chk
#P B3LYP/6-311++G** POPT FCHK=ALL SCFCyc=1024
1,2-dichloroethane (gauche) B3LYP/6-311++G** Popt
0 1
Cl
C 1 CCl1
C 2 CC 1 ClCC1
Cl 3 CCl2 2 CCCl2 1 ClCCCl
H 3 CH35 2 CCH1 1 A1
H 3 CH36 2 CCH2 1 A2
H 2 CH27 3 CCH3 4 A3
H 2 CH28 3 CCH4 4 A4
Variables:
CH35=1.11
CH36=1.11
CH27=1.11
CH28=1.11
CC=1.531
CCl1=1.790
CCl2=1.790
ClCC1=109.0
CCCl2=109.0
CCH1=113.0
CCH2=113.0
CCH3=113.0
CCH4=113.0
ClCCCl=60.0
A1=179.0
A2=-59.0
A3=180.0
A4=-60.0
--Link1--
%chk=gDCE.chk
#P B3LYP/6-311+G** Freq Geom=Check Guess=Read Iop(7/33=1)
gauche-1,2-dichloroethane(IR)
0,1
対称性
遷移モーメント
出力ファイル
Entering Gaussian System, Link 0=g98
Input=gDCE.dat
Output=gDCE.log
Initial command:
/usr/local/gauss/g98/l1.exe /home/shino/Gau-28460.inp -scrdir=/home/shino/
Entering Link 1 = /usr/local/gauss/g98/l1.exe PID= 28461.
Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 98 program. It is based on
the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
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.
This software contains proprietary and confidential information,
including trade secrets, belonging to 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.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
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.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
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
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 98, Revision A.9,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,
B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,
R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez,
M. Head-Gordon, E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.
*********************************************
Gaussian 98: x86-Linux-G98RevA.9 19-Apr-2000
8-Dec-2003
*********************************************
%chk=gDCE.chk
---------------------------------------------
#P B3LYP/6-311++G** POPT FCHK=ALL SCFCyc=1024
---------------------------------------------
1/10=7,14=-1,26=3,38=1/1,3;
2/17=6,18=5,40=1/2;
3/5=4,6=6,7=1111,11=2,25=1,30=1/1,2,3;
4//1;
5/5=2,7=1024,38=4,42=-5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/29=1/1,2,3,16;
1/10=7,14=-1/3(1);
99//99;
2//2;
3/5=4,6=6,7=1111,11=2,25=1,30=1/1,2,3;
4/5=5,16=2/1;
5/5=2,7=1024,38=4,42=-5/2;
7//1,2,3,16;
1/14=-1/3(-5);
2//2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Leave Link 1 at Mon Dec 8 15:32:37 2003, MaxMem= 0 cpu: 0.0
(Enter /usr/local/gauss/g98/l101.exe)
-------------------------------------------------
1,2-dichloroethane (gauche) B3LYP/6-311++G** Popt
-------------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Cl
C 1 CCl1
C 2 CC 1 ClCC1
Cl 3 CCl2 2 CCCl2 1 ClCCCl 0
H 3 CH35 2 CCH1 1 A1 0
H 3 CH36 2 CCH2 1 A2 0
H 2 CH27 3 CCH3 4 A3 0
H 2 CH28 3 CCH4 4 A4 0
Variables:
CH35 1.11
CH36 1.11
CH27 1.11
CH28 1.11
CC 1.531
CCl1 1.79
CCl2 1.79
ClCC1 109.
CCCl2 109.
CCH1 113.
CCH2 113.
CCH3 113.
CCH4 113.
ClCCCl 60.
A1 179.
A2 -59.
A3 180.
A4 -60.
Leave Link 101 at Mon Dec 8 15:32:37 2003, MaxMem= 6291456 cpu: 0.1
(Enter /usr/local/gauss/g98/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
---------------------- ----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! CH35 1.11 estimate D2E/DX2 !
! CH36 1.11 estimate D2E/DX2 !
! CH27 1.11 estimate D2E/DX2 !
! CH28 1.11 estimate D2E/DX2 !
! CC 1.531 estimate D2E/DX2 !
! CCl1 1.79 estimate D2E/DX2 !
! CCl2 1.79 estimate D2E/DX2 !
! ClCC1 109. estimate D2E/DX2 !
! CCCl2 109. estimate D2E/DX2 !
! CCH1 113. estimate D2E/DX2 !
! CCH2 113. estimate D2E/DX2 !
! CCH3 113. estimate D2E/DX2 !
! CCH4 113. estimate D2E/DX2 !
! ClCCCl 60. estimate D2E/DX2 !
! A1 179. estimate D2E/DX2 !
! A2 -59. estimate D2E/DX2 !
! A3 180. estimate D2E/DX2 !
! A4 -60. estimate D2E/DX2 !
------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 28 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Dec 8 15:32:37 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l202.exe)
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 Cl
2 2 C 1 1.790000( 1)
3 3 C 2 1.531000( 2) 1 109.000( 8)
4 4 Cl 3 1.790000( 3) 2 109.000( 9) 1 60.000( 14) 0
5 5 H 3 1.110000( 4) 2 113.000( 10) 1 179.000( 15) 0
6 6 H 3 1.110000( 5) 2 113.000( 11) 1 -59.000( 16) 0
7 7 H 2 1.110000( 6) 3 113.000( 12) 4 180.000( 17) 0
8 8 H 2 1.110000( 7) 3 113.000( 13) 4 -60.000( 18) 0
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.790000
3 6 0 1.447589 0.000000 2.288445
4 17 0 2.274114 1.465729 1.678040
5 1 0 1.525069 0.017832 3.395594
6 1 0 2.029000 -0.875820 1.932073
7 1 0 -0.576409 -0.884870 2.131844
8 1 0 -0.576409 0.884870 2.131844
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Cl 0.000000
2 C 1.790000 0.000000
3 C 2.707858 1.531000 0.000000
4 Cl 3.183674 2.707858 1.790000 0.000000
5 H 3.722393 2.214517 1.110000 2.368008 0.000000
6 H 2.935440 2.214517 1.110000 2.368008 1.787304
7 H 2.379076 1.110000 2.214517 3.722464 2.613072
8 H 2.379076 1.110000 2.214517 2.944285 2.600967
6 7 8
6 H 0.000000
7 H 2.613072 0.000000
8 H 3.150888 1.769741 0.000000
Interatomic angles:
Cl1-C2-C3=109. C2-C3-Cl4=109. C2-C3-H5=113.
Cl4-C3-H5=107.1423 C2-C3-H6=113. Cl4-C3-H6=107.1423
H5-C3-H6=107.2382 Cl1-C2-H7=107.9368 C3-C2-H7=113.
Cl1-C2-H8=107.9368 C3-C2-H8=113. H7-C2-H8=105.7234
Stoichiometry C2H4Cl2
Framework group C1[X(C2H4Cl2)]
Deg. of freedom 18
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 -1.589302 -0.504297 0.090439
2 6 0 -0.670922 0.962631 -0.366509
3 6 0 0.670393 0.961040 0.371618
4 17 0 1.589123 -0.503483 -0.092287
5 1 0 1.303979 1.837530 0.121754
6 1 0 0.557833 0.940574 1.475707
7 1 0 -1.297311 1.846858 -0.125929
8 1 0 -0.558285 0.965265 -1.470777
---------------------------------------------------------------------
Rotational constants (GHZ): 8.9560131 2.5303676 2.1084564
Isotopes: Cl-35,C-12,C-12,Cl-35,H-1,H-1,H-1,H-1
Leave Link 202 at Mon Dec 8 15:32:37 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l301.exe)
Standard basis: 6-311++G(d,p) (5D, 7F)
There are 132 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.
132 basis functions 214 primitive gaussians
25 alpha electrons 25 beta electrons
nuclear repulsion energy 205.3164234743 Hartrees.
Leave Link 301 at Mon Dec 8 15:32:37 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l302.exe)
One-electron integrals computed using PRISM.
NBasis= 132 RedAO= T NBF= 132
NBsUse= 132 1.00D-04 NBFU= 132
Leave Link 302 at Mon Dec 8 15:32:38 2003, MaxMem= 6291456 cpu: 0.5
(Enter /usr/local/gauss/g98/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Dec 8 15:32:38 2003, MaxMem= 6291456 cpu: 0.1
(Enter /usr/local/gauss/g98/l401.exe)
Projected CNDO Guess.
Leave Link 401 at Mon Dec 8 15:32:38 2003, MaxMem= 6291456 cpu: 0.3
(Enter /usr/local/gauss/g98/l502.exe)
IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000
ScaDFX= 0.8000 0.7200 1.0000 0.8100
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
Using DIIS extrapolation.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within1024 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Integral symmetry usage will be decided dynamically.
IEnd= 1112993 IEndB= 1112993 NGot= 6291456 MDV= 6247720
LenX= 6247720
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
Petite list used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
E=-0.120230404984677D+04
DIIS: error= 1.80D+00 at cycle 1.
T= 3000. Gap= 0.273 NK=0 IS= 1 IE= 132
NO(<0.9)= 0 NV(>0.1)= 0 25.00e < EF 0.00e >EF Err=4.0D-11
RMSDP=1.36D-02 MaxDP=4.23D-01
Cycle 2 Pass 1 IDiag 1:
RMSU= 1.36D-02 CP: 9.77D-01
E=-0.120439144152927D+04 Delta-E= -2.087391682502
DIIS: error= 2.51D-02 at cycle 2.
Coeff:-0.591D-02-0.994D+00
T= 2700. Gap= 0.279 NK=0 IS= 1 IE= 132
NO(<0.9)= 0 NV(>0.1)= 0 25.00e < EF 0.00e >EF Err=9.2D-11
RMSDP=3.09D-03 MaxDP=4.59D-02
Cycle 3 Pass 1 IDiag 1:
RMSU= 3.07D-03 CP: 9.73D-01 1.03D+00
E=-0.120438663799869D+04 Delta-E= 0.004803530580
DIIS: error= 1.01D-02 at cycle 3.
Coeff:-0.136D-02-0.419D+00-0.580D+00
T= 2400. Gap= 0.270 NK=0 IS= 1 IE= 132
NO(<0.9)= 0 NV(>0.1)= 0 25.00e < EF 0.00e >EF Err=9.4D-11
RMSDP=2.32D-03 MaxDP=2.78D-02
Cycle 4 Pass 1 IDiag 1:
RMSU= 8.06D-04 CP: 9.72D-01 1.06D+00 3.01D-01
E=-0.120440487630358D+04 Delta-E= -0.018238304883
DIIS: error= 6.10D-03 at cycle 4.
Coeff: 0.341D-04-0.103D+00-0.341D+00-0.557D+00
T= 1029. Gap= 0.278 NK=0 IS= 1 IE= 132
NO(<0.9)= 0 NV(>0.1)= 0 25.00e < EF 0.00e >EF Err=2.6D-12
RMSDP=5.98D-04 MaxDP=1.03D-02
Cycle 5 Pass 1 IDiag 1:
RMSU= 2.12D-04 CP: 9.73D-01 1.05D+00 4.41D-01 5.77D-01
E=-0.120441058436906D+04 Delta-E= -0.005708065480
DIIS: error= 4.64D-04 at cycle 5.
Coeff: 0.396D-04-0.336D-01-0.118D+00-0.211D+00-0.637D+00
RMSDP=1.52D-04 MaxDP=3.55D-03
Cycle 6 Pass 1 IDiag 1:
RMSU= 7.62D-05 CP: 9.73D-01 1.05D+00 4.67D-01 6.33D-01 5.58D-01
E=-0.120441064631139D+04 Delta-E= -0.000061942334
DIIS: error= 1.45D-04 at cycle 6.
Coeff: 0.100D-04-0.509D-03-0.881D-02-0.223D-01-0.207D+00-0.761D+00
RMSDP=3.60D-05 MaxDP=8.34D-04
Cycle 7 Pass 1 IDiag 1:
RMSU= 1.13D-05 CP: 9.73D-01 1.05D+00 4.62D-01 6.25D-01 6.68D-01
CP: 7.48D-01
E=-0.120441064952321D+04 Delta-E= -0.000003211820
DIIS: error= 3.82D-05 at cycle 7.
Coeff: 0.105D-05 0.473D-03 0.987D-03 0.443D-04-0.528D-01-0.298D+00
Coeff:-0.650D+00
RMSDP=9.83D-06 MaxDP=2.11D-04
Cycle 8 Pass 1 IDiag 1:
RMSU= 2.72D-06 CP: 9.73D-01 1.05D+00 4.62D-01 6.29D-01 6.51D-01
CP: 8.34D-01 6.69D-01
E=-0.120441064974870D+04 Delta-E= -0.000000225486
DIIS: error= 2.17D-06 at cycle 8.
Coeff:-0.117D-06 0.604D-04 0.249D-03 0.491D-03-0.171D-02-0.111D-01
Coeff:-0.775D-01-0.910D+00
RMSDP=7.86D-07 MaxDP=2.08D-05
Cycle 9 Pass 1 IDiag 1:
RMSU= 3.51D-07 CP: 9.73D-01 1.05D+00 4.62D-01 6.29D-01 6.53D-01
CP: 8.31D-01 6.96D-01 9.15D-01
E=-0.120441064975036D+04 Delta-E= -0.000000001659
DIIS: error= 4.81D-07 at cycle 9.
Coeff:-0.552D-07 0.503D-05 0.346D-04 0.106D-03 0.149D-02 0.828D-02
Coeff: 0.496D-02-0.230D+00-0.784D+00
RMSDP=2.44D-07 MaxDP=7.99D-06
Cycle 10 Pass 1 IDiag 1:
RMSU= 7.78D-08 CP: 9.73D-01 1.05D+00 4.62D-01 6.29D-01 6.53D-01
CP: 8.32D-01 6.95D-01 9.65D-01 7.73D-01
E=-0.120441064975043D+04 Delta-E= -0.000000000071
DIIS: error= 8.65D-08 at cycle 10.
Coeff:-0.117D-07 0.292D-06 0.493D-05 0.179D-04 0.413D-03 0.220D-02
Coeff: 0.267D-02-0.447D-01-0.184D+00-0.777D+00
RMSDP=4.12D-08 MaxDP=1.47D-06
Cycle 11 Pass 1 IDiag 1:
RMSU= 1.79D-08 CP: 9.73D-01 1.05D+00 4.62D-01 6.29D-01 6.53D-01
CP: 8.32D-01 6.95D-01 9.62D-01 8.22D-01 8.13D-01
E=-0.120441064975043D+04 Delta-E= -0.000000000001
DIIS: error= 3.79D-08 at cycle 11.
Coeff:-0.159D-08-0.929D-07 0.119D-06 0.156D-05 0.926D-04 0.452D-03
Coeff: 0.894D-03-0.590D-02-0.313D-01-0.316D+00-0.648D+00
RMSDP=1.07D-08 MaxDP=3.54D-07
Cycle 12 Pass 1 IDiag 1:
RMSU= 4.15D-09 CP: 9.73D-01 1.05D+00 4.62D-01 6.29D-01 6.53D-01
CP: 8.32D-01 6.95D-01 9.63D-01 8.18D-01 8.42D-01
CP: 8.00D-01
E=-0.120441064975043D+04 Delta-E= 0.000000000000
DIIS: error= 1.58D-08 at cycle 12.
Coeff: 0.331D-09-0.822D-07-0.447D-06-0.932D-06 0.925D-05 0.226D-04
Coeff: 0.222D-03 0.127D-02 0.152D-02-0.906D-01-0.335D+00-0.577D+00
RMSDP=3.21D-09 MaxDP=1.19D-07
SCF Done: E(RB+HF-LYP) = -999.094226276 A.U. after 12 cycles
Convg = 0.3214D-08 -V/T = 2.0026
S**2 = 0.0000
KE= 9.964815835026D+02 PE=-2.780893918316D+03 EE= 5.800016850634D+02
Leave Link 502 at Mon Dec 8 15:36:47 2003, MaxMem= 6291456 cpu: 249.0
(Enter /usr/local/gauss/g98/l601.exe)
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -101.54828-101.54748 -10.25752 -10.25730 -9.46310
Alpha occ. eigenvalues -- -9.46236 -7.22788 -7.22712 -7.21776 -7.21751
Alpha occ. eigenvalues -- -7.21703 -7.21678 -0.89576 -0.84448 -0.73280
Alpha occ. eigenvalues -- -0.63125 -0.49622 -0.49171 -0.44731 -0.41236
Alpha occ. eigenvalues -- -0.40515 -0.31740 -0.31672 -0.30630 -0.29895
Alpha virt. eigenvalues -- -0.02230 -0.00339 0.00363 0.01544 0.02286
Alpha virt. eigenvalues -- 0.02654 0.06912 0.07031 0.07500 0.08327
Alpha virt. eigenvalues -- 0.08630 0.09983 0.11047 0.11281 0.11353
Alpha virt. eigenvalues -- 0.12211 0.12532 0.13054 0.14466 0.14675
Alpha virt. eigenvalues -- 0.16524 0.17203 0.19884 0.20204 0.22115
Alpha virt. eigenvalues -- 0.26020 0.28808 0.40284 0.40929 0.42947
Alpha virt. eigenvalues -- 0.44424 0.45187 0.45953 0.46796 0.48475
Alpha virt. eigenvalues -- 0.49087 0.50663 0.51659 0.58130 0.60506
Alpha virt. eigenvalues -- 0.60815 0.65967 0.66429 0.77665 0.78570
Alpha virt. eigenvalues -- 0.81328 0.82413 0.87325 0.88166 0.88197
Alpha virt. eigenvalues -- 0.91135 0.91960 0.93985 1.02132 1.03218
Alpha virt. eigenvalues -- 1.10897 1.12798 1.16091 1.17064 1.32084
Alpha virt. eigenvalues -- 1.40408 1.52690 1.54601 1.55749 1.59186
Alpha virt. eigenvalues -- 1.64299 1.69351 1.69953 1.73810 1.89012
Alpha virt. eigenvalues -- 1.93464 2.01846 2.04657 2.14539 2.18508
Alpha virt. eigenvalues -- 2.27818 2.29712 2.32141 2.33191 2.38671
Alpha virt. eigenvalues -- 2.42086 2.44479 2.45097 2.52130 2.55955
Alpha virt. eigenvalues -- 2.63806 2.63976 2.74870 2.75500 3.10380
Alpha virt. eigenvalues -- 3.23745 3.24697 3.62721 3.66118 4.03601
Alpha virt. eigenvalues -- 9.71991 9.72964 23.72214 23.73205 25.85941
Alpha virt. eigenvalues -- 25.86906 25.91565 25.95722 26.29151 26.50969
Alpha virt. eigenvalues -- 215.70650 215.71366
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Cl 16.929100 0.081618 -0.169684 0.090630 0.014415 0.028344
2 C 0.081618 5.944041 -0.040293 -0.166714 0.016433 -0.036140
3 C -0.169684 -0.040293 5.948357 0.076119 0.297176 0.362332
4 Cl 0.090630 -0.166714 0.076119 16.936559 -0.022196 -0.045967
5 H 0.014415 0.016433 0.297176 -0.022196 0.559323 -0.028930
6 H 0.028344 -0.036140 0.362332 -0.045967 -0.028930 0.535448
7 H -0.022009 0.299132 0.015406 0.014108 -0.008849 -0.010426
8 H -0.044089 0.359475 -0.034718 0.028287 -0.010600 0.013121
7 8
1 Cl -0.022009 -0.044089
2 C 0.299132 0.359475
3 C 0.015406 -0.034718
4 Cl 0.014108 0.028287
5 H -0.008849 -0.010600
6 H -0.010426 0.013121
7 H 0.560522 -0.031790
8 H -0.031790 0.538263
Total atomic charges:
1
1 Cl 0.091675
2 C -0.457553
3 C -0.454696
4 Cl 0.089173
5 H 0.183227
6 H 0.182218
7 H 0.183906
8 H 0.182051
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 Cl 0.091675
2 C -0.091596
3 C -0.089252
4 Cl 0.089173
5 H 0.000000
6 H 0.000000
7 H 0.000000
8 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): = 550.2940
Charge= 0.0000 electrons
Dipole moment (Debye):
X= -0.0086 Y= 2.9714 Z= 0.0038 Tot= 2.9715
Quadrupole moment (Debye-Ang):
XX= -42.7445 YY= -35.5821 ZZ= -37.8927
XY= 0.0203 XZ= 0.8211 YZ= -0.0473
Octapole moment (Debye-Ang**2):
XXX= -0.0307 YYY= 0.0135 ZZZ= 0.0391 XYY= -0.0422
XXY= 1.0000 XXZ= -0.0206 XZZ= -0.0053 YZZ= 0.8839
YYZ= -0.1076 XYZ= 1.9178
Hexadecapole moment (Debye-Ang**3):
XXXX= -500.2001 YYYY= -166.4927 ZZZZ= -68.8551 XXXY= 0.1595
XXXZ= -2.8250 YYYX= 0.0151 YYYZ= -0.1957 ZZZX= 2.0390
ZZZY= -0.0919 XXYY= -96.8771 XXZZ= -95.1769 YYZZ= -41.5569
XXYZ= -0.0467 YYXZ= -2.1335 ZZXY= -0.0303
N-N= 2.053164234743D+02 E-N=-2.780893918108D+03 KE= 9.964815835026D+02
Leave Link 601 at Mon Dec 8 15:36:47 2003, MaxMem= 6291456 cpu: 0.2
(Enter /usr/local/gauss/g98/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Mon Dec 8 15:36:48 2003, MaxMem= 6291456 cpu: 0.6
(Enter /usr/local/gauss/g98/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Dec 8 15:36:48 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l703.exe)
Compute integral first derivatives.
Integral derivatives from FoFDir, PRISM(SPDF).
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Leave Link 703 at Mon Dec 8 15:37:56 2003, MaxMem= 6291456 cpu: 68.3
(Enter /usr/local/gauss/g98/l716.exe)
Dipole =-3.37290333D-03 1.16904634D+00 1.50628097D-03
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 17 -0.007569268 -0.003295893 -0.007921454
2 6 -0.007741927 -0.002436353 0.014962543
3 6 -0.000828753 -0.011145523 0.009422780
4 17 0.009249683 0.007369520 0.002702327
5 1 -0.005558199 0.001020537 -0.011565606
6 1 -0.009929232 0.009624714 0.001106342
7 1 0.011052469 0.005678699 -0.003990201
8 1 0.011325226 -0.006815701 -0.004716731
-------------------------------------------------------------------
Cartesian Forces: Max 0.014962543 RMS 0.007924014
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 Cl
2 C 1 0.007921( 1)
3 C 2 -0.006139( 2) 1 0.025596( 8)
4 Cl 3 0.009384( 3) 2 0.023506( 9) 1 0.010322( 14) 0
5 H 3 -0.011907( 4) 2 -0.009954( 10) 1 -0.002278( 15) 0
6 H 3 -0.013150( 5) 2 -0.008864( 11) 1 0.002490( 16) 0
7 H 2 -0.011495( 6) 3 -0.010618( 12) 4 -0.006843( 17) 0
8 H 2 -0.012767( 7) 3 -0.009535( 13) 4 0.007043( 18) 0
------------------------------------------------------------------------
Internal Forces: Max 0.025595882 RMS 0.012022402
Force constants in Cartesian coordinates:
1 2 3 4 5
1 0.302672D-01
2 0.000000D+00 0.209048D-01
3 0.000000D+00 0.000000D+00 0.269205D+00
4 -0.429660D-01 -0.729255D-05 0.000000D+00 0.606670D+00
5 0.000000D+00 -0.315502D-01 0.000000D+00 0.137110D-02 0.570101D+00
6 0.807123D-03 0.211791D-04 -0.269205D+00 -0.238256D-01 -0.398195D-02
7 0.833380D-02 0.667466D-04 0.000000D+00 -0.273135D+00 -0.715351D-03
8 0.000000D+00 0.546448D-03 0.000000D+00 -0.112294D-02 -0.989493D-01
9 -0.242031D-01 -0.193846D-03 0.000000D+00 -0.583813D-01 0.324215D-02
10 0.000000D+00 0.980913D-04 0.000000D+00 -0.345327D-02 -0.186575D-01
11 0.000000D+00 -0.173951D-03 0.000000D+00 0.108496D-02 0.627891D-02
12 0.000000D+00 -0.284878D-03 0.000000D+00 -0.207069D-02 -0.101862D-01
13 0.000000D+00 0.327438D-05 0.000000D+00 0.861493D-02 -0.400469D-03
14 0.000000D+00 0.576190D-03 0.000000D+00 -0.322084D-04 0.171412D-02
15 0.000000D+00 -0.950949D-05 0.000000D+00 -0.602370D-03 0.000000D+00
16 0.000000D+00 -0.160820D-03 0.000000D+00 -0.347143D-02 0.184022D-01
17 0.000000D+00 -0.296805D-03 0.000000D+00 -0.130569D-02 0.777063D-02
18 0.000000D+00 0.467054D-03 0.000000D+00 -0.245466D-02 0.109256D-01
19 0.218248D-02 0.304020D-02 0.000000D+00 -0.146133D+00 -0.110393D+00
20 0.309750D-02 0.499675D-02 0.000000D+00 -0.100293D+00 -0.227683D+00
21 0.116980D-01 0.180605D-01 0.000000D+00 0.436772D-01 0.683559D-01
22 0.218248D-02 -0.304020D-02 0.000000D+00 -0.146126D+00 0.110393D+00
23 -0.309750D-02 0.499675D-02 0.000000D+00 0.100305D+00 -0.227683D+00
24 0.116980D-01 -0.180605D-01 0.000000D+00 0.436574D-01 -0.683559D-01
6 7 8 9 10
6 0.567124D+00
7 -0.583583D-01 0.578914D+00
8 0.326125D-02 -0.236700D-01 0.573673D+00
9 -0.124464D+00 0.135683D-01 -0.995871D-02 0.592237D+00
10 0.100290D-01 -0.895279D-01 -0.866127D-01 0.328610D-01 0.803257D-01
11 -0.315095D-02 -0.874260D-01 -0.191940D+00 0.679451D-01 0.916870D-01
12 0.601373D-02 0.333630D-01 0.682534D-01 -0.615566D-01 -0.355918D-01
13 -0.250196D-01 -0.754527D-01 0.296731D-02 -0.238333D-01 0.257030D-02
14 0.935399D-04 0.369193D-02 -0.689345D-01 0.561733D-02 0.408279D-02
15 0.174941D-02 -0.175932D-01 -0.434806D-02 -0.324423D+00 -0.245633D-03
16 0.100818D-01 -0.142356D+00 0.108438D+00 0.403113D-01 0.100852D-01
17 0.379201D-02 0.108163D+00 -0.230736D+00 -0.669731D-01 0.956476D-02
18 0.712885D-02 0.337882D-01 -0.572079D-01 -0.956406D-01 -0.705259D-02
19 0.431527D-01 -0.335651D-02 -0.187508D-01 0.974802D-02 0.458118D-04
20 0.614387D-01 0.123049D-02 0.817032D-02 -0.357359D-02 -0.812408D-04
21 -0.942021D-01 -0.247453D-02 -0.104680D-01 0.718655D-02 -0.133047D-03
22 0.431329D-01 -0.341886D-02 0.187508D-01 0.992908D-02 -0.458118D-04
23 -0.614738D-01 -0.134105D-02 0.817032D-02 0.389468D-02 -0.812408D-04
24 -0.941446D-01 -0.229346D-02 0.104680D-01 0.666070D-02 0.133047D-03
11 12 13 14 15
11 0.188166D+00
12 -0.704446D-01 0.518571D-01
13 0.298649D-02 0.106516D-01 0.591591D-01
14 0.533144D-02 0.183304D-01 -0.100333D-02 0.551549D-01
15 -0.294871D-03 -0.104066D-02 0.186902D-01 0.443256D-02 0.324621D+00
16 -0.833241D-02 -0.635211D-02 0.510844D-02 -0.673918D-02 -0.248954D-03
17 -0.795060D-02 -0.614004D-02 -0.454785D-02 0.711227D-02 0.203714D-03
18 0.594530D-02 0.472646D-02 0.195111D-01 -0.284739D-01 -0.906809D-03
19 -0.812408D-04 -0.133047D-03 0.152924D-05 0.269099D-03 -0.444124D-05
20 0.144069D-03 0.235941D-03 -0.271190D-05 -0.477210D-03 0.787592D-05
21 0.235941D-03 0.386397D-03 -0.444124D-05 -0.781521D-03 0.128983D-04
22 0.812408D-04 0.133047D-03 -0.152924D-05 -0.269099D-03 0.444124D-05
23 0.144069D-03 0.235941D-03 -0.271190D-05 -0.477210D-03 0.787592D-05
24 -0.235941D-03 -0.386397D-03 0.444124D-05 0.781521D-03 -0.128983D-04
16 17 18 19 20
16 0.130634D+00
17 -0.111874D+00 0.223609D+00
18 -0.437920D-01 0.691174D-01 0.846921D-01
19 -0.751080D-04 -0.138617D-03 0.218129D-03 0.130165D+00
20 0.133194D-03 0.245819D-03 -0.386822D-03 0.110985D+00 0.227912D+00
21 0.218129D-03 0.402574D-03 -0.633494D-03 -0.429261D-01 -0.667638D-01
22 0.751080D-04 0.138617D-03 -0.218129D-03 0.171698D-01 -0.150690D-01
23 0.133194D-03 0.245819D-03 -0.386822D-03 0.150690D-01 -0.133090D-01
24 -0.218129D-03 -0.402574D-03 0.633494D-03 -0.100552D-01 0.904168D-02
21 22 23 24
21 0.808000D-01
22 -0.100552D-01 0.130165D+00
23 -0.904168D-02 -0.110985D+00 0.227912D+00
24 0.644969D-02 -0.429261D-01 0.667638D-01 0.808000D-01
Force constants in internal coordinates:
1 2 3 4 5
1 0.269205D+00
2 0.000000D+00 0.293313D+00
3 0.000000D+00 0.000000D+00 0.269205D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.326000D+00
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.326000D+00
6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 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 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 7 8 9 10
6 0.326000D+00
7 0.000000D+00 0.326000D+00
8 0.000000D+00 0.000000D+00 0.346199D+00
9 0.000000D+00 0.000000D+00 0.411250D-04 0.343789D+00
10 0.000000D+00 0.000000D+00 -0.132908D-05 0.439475D-01 0.254611D+00
11 0.000000D+00 0.000000D+00 0.275546D-04 0.439475D-01 0.540055D-01
12 0.000000D+00 0.000000D+00 0.452606D-01 0.000000D+00 0.000000D+00
13 0.000000D+00 0.000000D+00 0.452606D-01 0.000000D+00 0.000000D+00
14 0.000000D+00 0.000000D+00 0.444253D-04 0.000000D+00 0.631929D-01
15 0.000000D+00 0.000000D+00 0.406577D-04 -0.681757D-01 0.523081D-02
16 0.000000D+00 0.000000D+00 -0.803175D-04 0.681757D-01 -0.684957D-01
17 0.000000D+00 0.000000D+00 -0.687928D-01 0.000000D+00 0.000000D+00
18 0.000000D+00 0.000000D+00 0.687928D-01 0.000000D+00 0.000000D+00
11 12 13 14 15
11 0.254611D+00
12 0.000000D+00 0.253059D+00
13 0.000000D+00 0.511111D-01 0.253059D+00
14 -0.631929D-01 0.638805D-01 -0.638805D-01 0.425641D+00
15 0.684957D-01 0.000000D+00 0.000000D+00 -0.109575D+00 0.205300D+00
16 -0.523081D-02 0.000000D+00 0.000000D+00 -0.109575D+00 -0.922648D-01
17 0.000000D+00 0.375538D-02 0.676359D-01 -0.108473D+00 0.355878D-02
18 0.000000D+00 -0.676359D-01 -0.375538D-02 -0.108473D+00 0.355878D-02
16 17 18
16 0.205300D+00
17 0.355878D-02 0.206399D+00
18 0.355878D-02 -0.943679D-01 0.206399D+00
Leave Link 716 at Mon Dec 8 15:37:56 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 28
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
The second derivative matrix:
CH35 CH36 CH27 CH28 CC
CH35 0.32600
CH36 0.00000 0.32600
CH27 0.00000 0.00000 0.32600
CH28 0.00000 0.00000 0.00000 0.32600
CC 0.00000 0.00000 0.00000 0.00000 0.29331
CCl1 0.00000 0.00000 0.00000 0.00000 0.00000
CCl2 0.00000 0.00000 0.00000 0.00000 0.00000
ClCC1 0.00000 0.00000 0.00000 0.00000 0.00000
CCCl2 0.00000 0.00000 0.00000 0.00000 0.00000
CCH1 0.00000 0.00000 0.00000 0.00000 0.00000
CCH2 0.00000 0.00000 0.00000 0.00000 0.00000
CCH3 0.00000 0.00000 0.00000 0.00000 0.00000
CCH4 0.00000 0.00000 0.00000 0.00000 0.00000
ClCCCl 0.00000 0.00000 0.00000 0.00000 0.00000
A1 0.00000 0.00000 0.00000 0.00000 0.00000
A2 0.00000 0.00000 0.00000 0.00000 0.00000
A3 0.00000 0.00000 0.00000 0.00000 0.00000
A4 0.00000 0.00000 0.00000 0.00000 0.00000
CCl1 CCl2 ClCC1 CCCl2 CCH1
CCl1 0.26921
CCl2 0.00000 0.26921
ClCC1 0.00000 0.00000 0.34620
CCCl2 0.00000 0.00000 0.00004 0.34379
CCH1 0.00000 0.00000 0.00000 0.04395 0.25461
CCH2 0.00000 0.00000 0.00003 0.04395 0.05401
CCH3 0.00000 0.00000 0.04526 0.00000 0.00000
CCH4 0.00000 0.00000 0.04526 0.00000 0.00000
ClCCCl 0.00000 0.00000 0.00004 0.00000 0.06319
A1 0.00000 0.00000 0.00004 -0.06818 0.00523
A2 0.00000 0.00000 -0.00008 0.06818 -0.06850
A3 0.00000 0.00000 -0.06879 0.00000 0.00000
A4 0.00000 0.00000 0.06879 0.00000 0.00000
CCH2 CCH3 CCH4 ClCCCl A1
CCH2 0.25461
CCH3 0.00000 0.25306
CCH4 0.00000 0.05111 0.25306
ClCCCl -0.06319 0.06388 -0.06388 0.42564
A1 0.06850 0.00000 0.00000 -0.10958 0.20530
A2 -0.00523 0.00000 0.00000 -0.10958 -0.09226
A3 0.00000 0.00376 0.06764 -0.10847 0.00356
A4 0.00000 -0.06764 -0.00376 -0.10847 0.00356
A2 A3 A4
A2 0.20530
A3 0.00356 0.20640
A4 0.00356 -0.09437 0.20640
Eigenvalues --- 0.00625 0.07372 0.14949 0.15930 0.15999
Eigenvalues --- 0.23297 0.26921 0.26921 0.29331 0.32600
Eigenvalues --- 0.32600 0.32600 0.32600 0.36731 0.37069
Eigenvalues --- 0.41998 0.42384 0.59083
RFO step: Lambda=-1.00709479D-02.
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.842
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
CH35 2.09760 -0.01191 0.00000 -0.02983 -0.02983 2.06777
CH36 2.09760 -0.01315 0.00000 -0.03294 -0.03294 2.06465
CH27 2.09760 -0.01150 0.00000 -0.02880 -0.02880 2.06880
CH28 2.09760 -0.01277 0.00000 -0.03198 -0.03198 2.06561
CC 2.89317 -0.00614 0.00000 -0.01704 -0.01704 2.87613
CCl1 3.38261 0.00792 0.00000 0.02388 0.02388 3.40649
CCl2 3.38261 0.00938 0.00000 0.02829 0.02829 3.41090
ClCC1 1.90241 0.02560 0.00000 0.07276 0.07276 1.97516
CCCl2 1.90241 0.02351 0.00000 0.07304 0.07304 1.97545
CCH1 1.97222 -0.00995 0.00000 -0.04914 -0.04914 1.92309
CCH2 1.97222 -0.00886 0.00000 -0.02955 -0.02955 1.94267
CCH3 1.97222 -0.01062 0.00000 -0.04891 -0.04891 1.92332
CCH4 1.97222 -0.00953 0.00000 -0.02888 -0.02888 1.94335
ClCCCl 1.04720 0.01032 0.00000 0.13557 0.13557 1.18277
A1 3.12414 -0.00228 0.00000 0.12912 0.12912 3.25326
A2 -1.02974 0.00249 0.00000 0.09097 0.09097 -0.93878
A3 3.14159 -0.00684 0.00000 0.11570 0.11570 3.25729
A4 -1.04720 0.00704 0.00000 0.10324 0.10324 -0.94396
Item Value Threshold Converged?
Maximum Force 0.025596 0.000450 NO
RMS Force 0.012022 0.000300 NO
Maximum Displacement 0.135568 0.001800 NO
RMS Displacement 0.070711 0.001200 NO
Predicted change in Energy=-3.116032D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Dec 8 15:37:57 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l202.exe)
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 Cl
2 2 C 1 1.802637( 1)
3 3 C 2 1.521985( 2) 1 113.169( 8)
4 4 Cl 3 1.804970( 3) 2 113.185( 9) 1 67.767( 14) 0
5 5 H 3 1.094215( 4) 2 110.185( 10) 1 186.398( 15) 0
6 6 H 3 1.092567( 5) 2 111.307( 11) 1 -53.788( 16) 0
7 7 H 2 1.094761( 6) 3 110.198( 12) 4 186.629( 17) 0
8 8 H 2 1.093075( 7) 3 111.346( 13) 4 -54.085( 18) 0
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.802637
3 6 0 1.399238 0.000000 2.401443
4 17 0 2.299541 1.535846 2.103872
5 1 0 1.344795 -0.114447 3.488293
6 1 0 2.000806 -0.821271 2.004791
7 1 0 -0.542619 -0.899821 2.109866
8 1 0 -0.577168 0.864780 2.140047
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Cl 0.000000
2 C 1.802637 0.000000
3 C 2.779352 1.521985 0.000000
4 Cl 3.474621 2.781628 1.804970 0.000000
5 H 3.740289 2.159400 1.094215 2.356190 0.000000
6 H 2.949051 2.172229 1.092567 2.378037 1.769387
7 H 2.357042 1.094761 2.159977 3.743044 2.465604
8 H 2.379237 1.093075 2.173098 2.954166 2.543737
6 7 8
6 H 0.000000
7 H 2.546806 0.000000
8 H 3.083345 1.765197 0.000000
Interatomic angles:
Cl1-C2-C3=113.1686 C2-C3-Cl4=113.185 C2-C3-H5=110.1847
Cl4-C3-H5=106.1151 C2-C3-H6=111.3066 Cl4-C3-H6=107.7657
H5-C3-H6=108.0217 Cl1-C2-H7=106.2982 C3-C2-H7=110.1979
Cl1-C2-H8=107.9797 C3-C2-H8=111.3456 H7-C2-H8=107.5733
Stoichiometry C2H4Cl2
Framework group C1[X(C2H4Cl2)]
Deg. of freedom 18
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 -1.734763 -0.476013 0.081473
2 6 0 -0.663925 0.900848 -0.373561
3 6 0 0.661336 0.901460 0.374851
4 17 0 1.736014 -0.474898 -0.081898
5 1 0 1.222476 1.813099 0.148263
6 1 0 0.506930 0.859421 1.455635
7 1 0 -1.225113 1.813675 -0.149246
8 1 0 -0.510025 0.865448 -1.455169
---------------------------------------------------------------------
Rotational constants (GHZ): 9.8799175 2.1704802 1.8874892
Isotopes: Cl-35,C-12,C-12,Cl-35,H-1,H-1,H-1,H-1
Leave Link 202 at Mon Dec 8 15:37:57 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l301.exe)
Standard basis: 6-311++G(d,p) (5D, 7F)
There are 132 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.
132 basis functions 214 primitive gaussians
25 alpha electrons 25 beta electrons
nuclear repulsion energy 200.1823097628 Hartrees.
Leave Link 301 at Mon Dec 8 15:37:57 2003, MaxMem= 6291456 cpu: 0.1
(Enter /usr/local/gauss/g98/l302.exe)
One-electron integrals computed using PRISM.
NBasis= 132 RedAO= T NBF= 132
NBsUse= 132 1.00D-04 NBFU= 132
Leave Link 302 at Mon Dec 8 15:37:57 2003, MaxMem= 6291456 cpu: 0.5
(Enter /usr/local/gauss/g98/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Dec 8 15:37:57 2003, MaxMem= 6291456 cpu: 0.1
(Enter /usr/local/gauss/g98/l401.exe)
Initial guess read from the read-write file:
Guess basis functions will be translated to current atomic coordinates.
Leave Link 401 at Mon Dec 8 15:37:57 2003, MaxMem= 6291456 cpu: 0.1
(Enter /usr/local/gauss/g98/l502.exe)
IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000
ScaDFX= 0.8000 0.7200 1.0000 0.8100
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
Using DIIS extrapolation.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within1024 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Integral symmetry usage will be decided dynamically.
IEnd= 1112993 IEndB= 1112993 NGot= 6291456 MDV= 6247720
LenX= 6247720
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
Petite list used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
E=-0.119927229320288D+04
DIIS: error= 3.74D-03 at cycle 1.
T= 247. Gap= 0.282 NK=0 IS= 1 IE= 132
NO(<0.9)= 0 NV(>0.1)= 0 25.00e < EF 0.00e >EF Err=0.0D+00
RMSDP=1.68D-03 MaxDP=3.38D-02
Cycle 2 Pass 1 IDiag 1:
RMSU= 1.67D-03 CP: 1.00D+00
E=-0.119928068643876D+04 Delta-E= -0.008393235872
DIIS: error= 6.68D-04 at cycle 2.
Coeff: 0.148D-01-0.101D+01
RMSDP=4.75D-04 MaxDP=1.30D-02
Cycle 3 Pass 1 IDiag 1:
RMSU= 4.70D-04 CP: 1.00D+00 9.61D-01
E=-0.119928076089772D+04 Delta-E= -0.000074458963
DIIS: error= 5.83D-04 at cycle 3.
Coeff: 0.322D-01-0.492D+00-0.541D+00
RMSDP=2.75D-04 MaxDP=7.54D-03
Cycle 4 Pass 1 IDiag 1:
RMSU= 9.86D-05 CP: 1.00D+00 1.02D+00 5.04D-01
E=-0.119928086428717D+04 Delta-E= -0.000103389449
DIIS: error= 1.95D-04 at cycle 4.
Coeff: 0.145D-01-0.184D+00-0.283D+00-0.547D+00
RMSDP=4.52D-05 MaxDP=1.09D-03
Cycle 5 Pass 1 IDiag 1:
RMSU= 3.71D-05 CP: 1.00D+00 1.03D+00 4.63D-01 9.43D-01
E=-0.119928087246715D+04 Delta-E= -0.000008179986
DIIS: error= 5.54D-05 at cycle 5.
Coeff: 0.139D-02-0.452D-02-0.475D-01-0.227D+00-0.723D+00
RMSDP=1.42D-05 MaxDP=3.71D-04
Cycle 6 Pass 1 IDiag 1:
RMSU= 4.41D-06 CP: 1.00D+00 1.03D+00 4.88D-01 9.86D-01 8.64D-01
E=-0.119928087296434D+04 Delta-E= -0.000000497185
DIIS: error= 1.21D-05 at cycle 6.
Coeff:-0.170D-03 0.881D-02-0.613D-02-0.688D-01-0.311D+00-0.623D+00
RMSDP=2.19D-06 MaxDP=5.26D-05
Cycle 7 Pass 1 IDiag 1:
RMSU= 1.15D-06 CP: 1.00D+00 1.03D+00 4.91D-01 9.89D-01 8.62D-01
CP: 8.12D-01
E=-0.119928087299287D+04 Delta-E= -0.000000028531
DIIS: error= 1.09D-06 at cycle 7.
Coeff:-0.937D-04 0.201D-02-0.187D-03-0.903D-02-0.423D-01-0.123D+00
Coeff:-0.827D+00
RMSDP=5.36D-07 MaxDP=1.34D-05
Cycle 8 Pass 1 IDiag 1:
RMSU= 1.91D-07 CP: 1.00D+00 1.03D+00 4.91D-01 9.92D-01 8.68D-01
CP: 8.36D-01 9.59D-01
E=-0.119928087299313D+04 Delta-E= -0.000000000261
DIIS: error= 7.72D-07 at cycle 8.
Coeff:-0.365D-04 0.587D-03 0.207D-03-0.119D-02-0.493D-02-0.260D-01
Coeff:-0.360D+00-0.609D+00
RMSDP=1.21D-07 MaxDP=3.01D-06
Cycle 9 Pass 1 IDiag 1:
RMSU= 6.83D-08 CP: 1.00D+00 1.03D+00 4.91D-01 9.92D-01 8.68D-01
CP: 8.40D-01 9.97D-01 7.13D-01
E=-0.119928087299318D+04 Delta-E= -0.000000000050
DIIS: error= 2.54D-07 at cycle 9.
Coeff:-0.478D-05 0.354D-05 0.139D-03 0.803D-03 0.446D-02 0.662D-02
Coeff:-0.544D-01-0.293D+00-0.664D+00
RMSDP=4.51D-08 MaxDP=1.30D-06
Cycle 10 Pass 1 IDiag 1:
RMSU= 1.90D-08 CP: 1.00D+00 1.03D+00 4.91D-01 9.92D-01 8.68D-01
CP: 8.43D-01 1.01D+00 7.87D-01 8.01D-01
E=-0.119928087299319D+04 Delta-E= -0.000000000009
DIIS: error= 3.14D-08 at cycle 10.
Coeff: 0.181D-06-0.227D-04 0.734D-05 0.188D-03 0.108D-02 0.207D-02
Coeff: 0.217D-02-0.424D-01-0.167D+00-0.797D+00
RMSDP=9.69D-09 MaxDP=1.69D-07
SCF Done: E(RB+HF-LYP) = -999.098563230 A.U. after 10 cycles
Convg = 0.9694D-08 -V/T = 2.0026
S**2 = 0.0000
KE= 9.965095664049D+02 PE=-2.770559203784D+03 EE= 5.747687643857D+02
Leave Link 502 at Mon Dec 8 15:41:20 2003, MaxMem= 6291456 cpu: 202.9
(Enter /usr/local/gauss/g98/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Mon Dec 8 15:41:21 2003, MaxMem= 6291456 cpu: 0.6
(Enter /usr/local/gauss/g98/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Dec 8 15:41:21 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l703.exe)
Compute integral first derivatives.
Integral derivatives from FoFDir, PRISM(SPDF).
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Leave Link 703 at Mon Dec 8 15:42:29 2003, MaxMem= 6291456 cpu: 67.5
(Enter /usr/local/gauss/g98/l716.exe)
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 17 0.000170409 0.000507242 -0.000989134
2 6 -0.001375106 0.000955948 0.007432157
3 6 -0.002217652 -0.005951803 0.000623391
4 17 0.000135727 0.000336152 -0.000664583
5 1 -0.002444599 0.000897012 -0.002251099
6 1 -0.000691363 0.003152990 -0.000955522
7 1 0.003826241 0.000525273 -0.000286424
8 1 0.002596343 -0.000422814 -0.002908787
-------------------------------------------------------------------
Cartesian Forces: Max 0.007432157 RMS 0.002534507
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 Cl
2 C 1 0.000989( 1)
3 C 2 -0.006075( 2) 1 -0.000500( 8)
4 Cl 3 0.000463( 3) 2 -0.001184( 9) 1 -0.004624( 14) 0
5 H 3 -0.002208( 4) 2 -0.005224( 10) 1 -0.001490( 15) 0
6 H 3 -0.002404( 5) 2 -0.000306( 11) 1 0.004524( 16) 0
7 H 2 -0.002409( 6) 3 -0.005673( 12) 4 -0.002515( 17) 0
8 H 2 -0.002603( 7) 3 -0.000654( 13) 4 0.005610( 18) 0
------------------------------------------------------------------------
Internal Forces: Max 0.006074883 RMS 0.003373487
Leave Link 716 at Mon Dec 8 15:42:29 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 2 out of a maximum of 28
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points 1 2
Trust test= 1.39D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01
The second derivative matrix:
CH35 CH36 CH27 CH28 CC
CH35 0.32599
CH36 0.00000 0.32600
CH27 -0.00005 -0.00005 0.32590
CH28 -0.00005 -0.00005 -0.00010 0.32591
CC -0.00082 -0.00090 -0.00082 -0.00090 0.29238
CCl1 -0.00008 -0.00009 -0.00004 -0.00005 0.00061
CCl2 -0.00021 -0.00024 -0.00016 -0.00019 0.00065
ClCC1 -0.00086 -0.00097 -0.00072 -0.00083 0.00149
CCCl2 -0.00092 -0.00103 -0.00078 -0.00089 0.00147
CCH1 -0.00053 -0.00058 -0.00059 -0.00063 -0.00165
CCH2 0.00023 0.00026 0.00017 0.00020 -0.00068
CCH3 -0.00059 -0.00064 -0.00064 -0.00069 -0.00167
CCH4 0.00019 0.00021 0.00013 0.00016 -0.00068
ClCCCl -0.00124 -0.00140 -0.00099 -0.00116 0.00299
A1 -0.00038 -0.00045 -0.00017 -0.00024 0.00331
A2 0.00055 0.00058 0.00067 0.00070 0.00280
A3 -0.00041 -0.00048 -0.00022 -0.00029 0.00292
A4 0.00059 0.00063 0.00073 0.00077 0.00316
CCl1 CCl2 ClCC1 CCCl2 CCH1
CCl1 0.26934
CCl2 0.00025 0.26962
ClCC1 0.00090 0.00136 0.35047
CCCl2 0.00095 0.00142 0.00446 0.34836
CCH1 0.00028 0.00014 -0.00017 0.04369 0.25289
CCH2 -0.00027 -0.00043 -0.00140 0.04246 0.05387
CCH3 0.00033 0.00020 0.04524 -0.00011 -0.00181
CCH4 -0.00023 -0.00039 0.04395 -0.00137 -0.00019
ClCCCl 0.00139 0.00218 0.00710 0.00734 0.06349
A1 0.00068 0.00132 0.00481 -0.06315 0.00683
A2 -0.00017 0.00015 0.00129 0.06972 -0.06602
A3 0.00067 0.00125 -0.06435 0.00468 0.00132
A4 -0.00017 0.00021 0.07042 0.00183 0.00275
CCH2 CCH3 CCH4 ClCCCl A1
CCH2 0.25507
CCH3 -0.00020 0.25116
CCH4 0.00041 0.05086 0.25343
ClCCCl -0.06549 0.06445 -0.06596 0.43712
A1 0.06710 0.00185 -0.00121 -0.10228 0.20879
A2 -0.00541 0.00264 -0.00006 -0.10814 -0.09334
A3 -0.00132 0.00530 0.06648 -0.10162 0.00699
A4 -0.00023 -0.06469 -0.00386 -0.10670 0.00247
A2 A3 A4
A2 0.20205
A3 0.00281 0.20974
A4 -0.00003 -0.09510 0.20243
Eigenvalues --- 0.01255 0.07372 0.14905 0.15963 0.16863
Eigenvalues --- 0.23297 0.26919 0.26976 0.29252 0.32573
Eigenvalues --- 0.32600 0.32600 0.32604 0.36625 0.37033
Eigenvalues --- 0.42074 0.42521 0.59233
RFO step: Lambda=-8.51282752D-04.
Quartic linear search produced a step of 0.12826.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
CH35 2.06777 -0.00221 -0.00383 -0.00339 -0.00722 2.06054
CH36 2.06465 -0.00240 -0.00423 -0.00361 -0.00784 2.05681
CH27 2.06880 -0.00241 -0.00369 -0.00437 -0.00806 2.06074
CH28 2.06561 -0.00260 -0.00410 -0.00457 -0.00867 2.05694
CC 2.87613 -0.00607 -0.00219 -0.02357 -0.02576 2.85038
CCl1 3.40649 0.00099 0.00306 0.00049 0.00356 3.41004
CCl2 3.41090 0.00046 0.00363 -0.00280 0.00083 3.41173
ClCC1 1.97516 -0.00050 0.00933 -0.01908 -0.00975 1.96542
CCCl2 1.97545 -0.00118 0.00937 -0.02047 -0.01110 1.96435
CCH1 1.92309 -0.00522 -0.00630 -0.01359 -0.01989 1.90319
CCH2 1.94267 -0.00031 -0.00379 0.01260 0.00881 1.95148
CCH3 1.92332 -0.00567 -0.00627 -0.01497 -0.02124 1.90207
CCH4 1.94335 -0.00065 -0.00370 0.01154 0.00784 1.95119
ClCCCl 1.18277 -0.00462 0.01739 0.04799 0.06538 1.24815
A1 3.25326 -0.00149 0.01656 0.03936 0.05592 3.30918
A2 -0.93878 0.00452 0.01167 0.07156 0.08323 -0.85555
A3 3.25729 -0.00252 0.01484 0.03799 0.05283 3.31011
A4 -0.94396 0.00561 0.01324 0.07337 0.08662 -0.85734
Item Value Threshold Converged?
Maximum Force 0.006075 0.000450 NO
RMS Force 0.003373 0.000300 NO
Maximum Displacement 0.086616 0.001800 NO
RMS Displacement 0.038555 0.001200 NO
Predicted change in Energy=-4.783917D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Dec 8 15:42:29 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l202.exe)
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 Cl
2 2 C 1 1.804518( 1)
3 3 C 2 1.508354( 2) 1 112.610( 8)
4 4 Cl 3 1.805411( 3) 2 112.549( 9) 1 71.514( 14) 0
5 5 H 3 1.090393( 4) 2 109.045( 10) 1 189.602( 15) 0
6 6 H 3 1.088420( 5) 2 111.811( 11) 1 -49.019( 16) 0
7 7 H 2 1.090495( 6) 3 108.981( 12) 4 189.656( 17) 0
8 8 H 2 1.088487( 7) 3 111.795( 13) 4 -49.122( 18) 0
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.804518
3 6 0 1.392426 0.000000 2.384418
4 17 0 2.234803 1.581352 2.162529
5 1 0 1.330172 -0.171928 3.459371
6 1 0 2.020526 -0.762861 1.928138
7 1 0 -0.514415 -0.909295 2.117150
8 1 0 -0.571080 0.869615 2.124581
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Cl 0.000000
2 C 1.804518 0.000000
3 C 2.761213 1.508354 0.000000
4 Cl 3.488775 2.761013 1.805411 0.000000
5 H 3.710278 2.130130 1.090393 2.360963 0.000000
6 H 2.895202 2.163276 1.088420 2.365626 1.780580
7 H 2.360882 1.090495 2.129388 3.709930 2.397450
8 H 2.365630 1.088487 2.163123 2.894994 2.545827
6 7 8
6 H 0.000000
7 H 2.546192 0.000000
8 H 3.069200 1.779828 0.000000
Interatomic angles:
Cl1-C2-C3=112.6101 C2-C3-Cl4=112.549 C2-C3-H5=109.0449
Cl4-C3-H5=106.6131 C2-C3-H6=111.8114 Cl4-C3-H6=107.0453
H5-C3-H6=109.6158 Cl1-C2-H7=106.6598 C3-C2-H7=108.9808
Cl1-C2-H8=107.1002 C3-C2-H8=111.7948 H7-C2-H8=109.5347
Stoichiometry C2H4Cl2
Framework group C1[X(C2H4Cl2)]
Deg. of freedom 18
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 1.742463 -0.466102 -0.081729
2 6 0 0.644823 0.885828 0.391301
3 6 0 -0.644638 0.886759 -0.391274
4 17 0 -1.742485 -0.466233 0.081649
5 1 0 -1.184200 1.811999 -0.186917
6 1 0 -0.468289 0.795341 -1.461414
7 1 0 1.183748 1.811799 0.188034
8 1 0 0.468004 0.795030 1.461485
---------------------------------------------------------------------
Rotational constants (GHZ): 10.0948588 2.1587564 1.8915667
Isotopes: Cl-35,C-12,C-12,Cl-35,H-1,H-1,H-1,H-1
Leave Link 202 at Mon Dec 8 15:42:29 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l301.exe)
Standard basis: 6-311++G(d,p) (5D, 7F)
There are 132 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.
132 basis functions 214 primitive gaussians
25 alpha electrons 25 beta electrons
nuclear repulsion energy 200.6397103294 Hartrees.
Leave Link 301 at Mon Dec 8 15:42:29 2003, MaxMem= 6291456 cpu: 0.1
(Enter /usr/local/gauss/g98/l302.exe)
One-electron integrals computed using PRISM.
NBasis= 132 RedAO= T NBF= 132
NBsUse= 132 1.00D-04 NBFU= 132
Leave Link 302 at Mon Dec 8 15:42:29 2003, MaxMem= 6291456 cpu: 0.5
(Enter /usr/local/gauss/g98/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Dec 8 15:42:29 2003, MaxMem= 6291456 cpu: 0.1
(Enter /usr/local/gauss/g98/l401.exe)
Initial guess read from the read-write file:
Guess basis functions will be translated to current atomic coordinates.
Leave Link 401 at Mon Dec 8 15:42:29 2003, MaxMem= 6291456 cpu: 0.1
(Enter /usr/local/gauss/g98/l502.exe)
IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000
ScaDFX= 0.8000 0.7200 1.0000 0.8100
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
Using DIIS extrapolation.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within1024 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Integral symmetry usage will be decided dynamically.
IEnd= 1112993 IEndB= 1112993 NGot= 6291456 MDV= 6247720
LenX= 6247720
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
Petite list used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
E=-0.119589742171244D+04
DIIS: error= 5.89D-02 at cycle 1.
T= 1901. Gap= 0.204 NK=0 IS= 1 IE= 132
NO(<0.9)= 0 NV(>0.1)= 0 25.00e < EF 0.00e >EF Err=4.6D-11
RMSDP=2.25D-02 MaxDP=2.74D-01
Cycle 2 Pass 1 IDiag 1:
RMSU= 2.03D-02 CP: 7.81D-01
E=-0.119949740228308D+04 Delta-E= -3.599980570640
DIIS: error= 4.24D-02 at cycle 2.
Coeff:-0.194D+00-0.806D+00
T= 1842. Gap= 0.250 NK=0 IS= 1 IE= 132
NO(<0.9)= 0 NV(>0.1)= 0 25.00e < EF 0.00e >EF Err=4.2D-11
RMSDP=5.53D-03 MaxDP=1.33D-01
Cycle 3 Pass 1 IDiag 1:
RMSU= 5.44D-03 CP: 7.89D-01 9.54D-01
E=-0.119958449239173D+04 Delta-E= -0.087090108648
DIIS: error= 3.92D-02 at cycle 3.
Coeff:-0.111D-01-0.436D+00-0.553D+00
T= 1763. Gap= 0.301 NK=0 IS= 1 IE= 132
NO(<0.9)= 0 NV(>0.1)= 0 25.00e < EF 0.00e >EF Err=4.7D-12
RMSDP=3.62D-03 MaxDP=6.96D-02
Cycle 4 Pass 1 IDiag 1:
RMSU= 3.30D-03 CP: 7.88D-01 9.52D-01 7.29D-01
E=-0.119972450197648D+04 Delta-E= -0.140009584754
DIIS: error= 6.80D-03 at cycle 4.
Coeff: 0.106D-01-0.168D+00-0.293D+00-0.549D+00
T= 1485. Gap= 0.279 NK=0 IS= 1 IE= 132
NO(<0.9)= 0 NV(>0.1)= 0 25.00e < EF 0.00e >EF Err=3.5D-13
RMSDP=1.69D-03 MaxDP=2.08D-02
Cycle 5 Pass 1 IDiag 1:
RMSU= 7.39D-04 CP: 7.83D-01 9.77D-01 6.91D-01 5.77D-01
E=-0.119973820519322D+04 Delta-E= -0.013703216736
DIIS: error= 1.46D-03 at cycle 5.
Coeff: 0.180D-02-0.221D-01-0.450D-01-0.180D+00-0.755D+00
T= 1112. Gap= 0.284 NK=0 IS= 1 IE= 132
NO(<0.9)= 0 NV(>0.1)= 0 25.00e < EF 0.00e >EF Err=4.3D-11
RMSDP=3.24D-04 MaxDP=1.05D-02
Cycle 6 Pass 1 IDiag 1:
RMSU= 2.47D-04 CP: 7.84D-01 9.73D-01 7.06D-01 5.88D-01 7.74D-01
E=-0.119973853295596D+04 Delta-E= -0.000327762741
DIIS: error= 3.80D-04 at cycle 6.
Coeff: 0.168D-03-0.191D-03-0.219D-03-0.401D-01-0.276D+00-0.684D+00
RMSDP=1.07D-04 MaxDP=2.88D-03
Cycle 7 Pass 1 IDiag 1:
RMSU= 4.74D-05 CP: 7.83D-01 9.74D-01 7.02D-01 5.99D-01 8.40D-01
CP: 7.20D-01
E=-0.119973856002451D+04 Delta-E= -0.000027068553
DIIS: error= 4.61D-05 at cycle 7.
Coeff:-0.373D-05 0.683D-03 0.166D-02-0.331D-02-0.329D-01-0.166D+00
Coeff:-0.800D+00
RMSDP=1.60D-05 MaxDP=3.83D-04
Cycle 8 Pass 1 IDiag 1:
RMSU= 7.51D-06 CP: 7.83D-01 9.74D-01 7.02D-01 5.99D-01 8.38D-01
CP: 7.70D-01 8.77D-01
E=-0.119973856055177D+04 Delta-E= -0.000000527256
DIIS: error= 4.18D-06 at cycle 8.
Coeff:-0.109D-05 0.462D-04 0.136D-03 0.743D-03 0.284D-02-0.110D-02
Coeff:-0.821D-01-0.921D+00
RMSDP=2.54D-06 MaxDP=4.24D-05
Cycle 9 Pass 1 IDiag 1:
RMSU= 1.11D-06 CP: 7.83D-01 9.74D-01 7.02D-01 5.99D-01 8.39D-01
CP: 7.70D-01 9.20D-01 9.51D-01
E=-0.119973856055825D+04 Delta-E= -0.000000006476
DIIS: error= 2.18D-06 at cycle 9.
Coeff: 0.185D-06 0.279D-05 0.155D-04 0.397D-03 0.200D-02 0.354D-02
Coeff:-0.128D-01-0.368D+00-0.626D+00
RMSDP=5.71D-07 MaxDP=1.34D-05
Cycle 10 Pass 1 IDiag 1:
RMSU= 3.14D-07 CP: 7.83D-01 9.74D-01 7.02D-01 5.99D-01 8.39D-01
CP: 7.71D-01 9.16D-01 9.95D-01 8.59D-01
E=-0.119973856055883D+04 Delta-E= -0.000000000587
DIIS: error= 8.49D-07 at cycle 10.
Coeff: 0.266D-06-0.459D-05-0.101D-04 0.960D-04 0.612D-03 0.182D-02
Coeff: 0.521D-02-0.582D-01-0.279D+00-0.671D+00
RMSDP=1.60D-07 MaxDP=3.23D-06
Cycle 11 Pass 1 IDiag 1:
RMSU= 1.09D-07 CP: 7.83D-01 9.74D-01 7.02D-01 5.99D-01 8.39D-01
CP: 7.71D-01 9.16D-01 1.01D+00 8.92D-01 8.80D-01
E=-0.119973856055892D+04 Delta-E= -0.000000000083
DIIS: error= 2.12D-07 at cycle 11.
Coeff: 0.297D-07-0.148D-05-0.382D-05-0.883D-05-0.320D-05 0.134D-03
Coeff: 0.265D-02 0.132D-01-0.338D-01-0.265D+00-0.718D+00
RMSDP=6.26D-08 MaxDP=1.33D-06
Cycle 12 Pass 1 IDiag 1:
RMSU= 1.25D-08 CP: 7.83D-01 9.74D-01 7.02D-01 5.99D-01 8.39D-01
CP: 7.71D-01 9.17D-01 1.00D+00 9.11D-01 9.12D-01
CP: 7.36D-01
E=-0.119973856055892D+04 Delta-E= -0.000000000007
DIIS: error= 2.11D-08 at cycle 12.
Coeff: 0.759D-08-0.350D-06-0.796D-06-0.373D-05-0.981D-05 0.193D-05
Coeff: 0.528D-03 0.378D-02-0.777D-03-0.428D-01-0.159D+00-0.801D+00
RMSDP=9.52D-09 MaxDP=2.36D-07
SCF Done: E(RB+HF-LYP) = -999.098850230 A.U. after 12 cycles
Convg = 0.9524D-08 -V/T = 2.0025
S**2 = 0.0000
KE= 9.965617637637D+02 PE=-2.771513533612D+03 EE= 5.752132092893D+02
Leave Link 502 at Mon Dec 8 15:46:41 2003, MaxMem= 6291456 cpu: 252.0
(Enter /usr/local/gauss/g98/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Mon Dec 8 15:46:42 2003, MaxMem= 6291456 cpu: 0.6
(Enter /usr/local/gauss/g98/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Dec 8 15:46:42 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l703.exe)
Compute integral first derivatives.
Integral derivatives from FoFDir, PRISM(SPDF).
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Leave Link 703 at Mon Dec 8 15:47:49 2003, MaxMem= 6291456 cpu: 67.0
(Enter /usr/local/gauss/g98/l716.exe)
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 17 -0.000623348 0.000056982 -0.002034081
2 6 -0.001142985 -0.000931826 0.000606874
3 6 0.000480208 -0.000173632 0.001145471
4 17 0.001422919 0.001374858 0.000036556
5 1 0.000572681 0.000161249 0.000359971
6 1 -0.000299961 -0.000075824 0.000213057
7 1 -0.000578269 -0.000177313 -0.000472624
8 1 0.000168754 -0.000234493 0.000144776
-------------------------------------------------------------------
Cartesian Forces: Max 0.002034081 RMS 0.000760475
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 Cl
2 C 1 0.002034( 1)
3 C 2 0.002683( 2) 1 0.002220( 8)
4 Cl 3 0.001864( 3) 2 0.002264( 9) 1 0.000712( 14) 0
5 H 3 0.000297( 4) 2 0.001243( 10) 1 -0.000346( 15) 0
6 H 3 -0.000209( 5) 2 -0.000260( 11) 1 -0.000545( 16) 0
7 H 2 0.000285( 6) 3 0.001357( 12) 4 -0.000531( 17) 0
8 H 2 -0.000233( 7) 3 -0.000277( 13) 4 -0.000341( 18) 0
------------------------------------------------------------------------
Internal Forces: Max 0.002683362 RMS 0.001290682
Leave Link 716 at Mon Dec 8 15:47:49 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 3 out of a maximum of 28
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points 1 2 3
Trust test= 6.00D-01 RLast= 1.64D-01 DXMaxT set to 4.24D-01
The second derivative matrix:
CH35 CH36 CH27 CH28 CC
CH35 0.32604
CH36 -0.00006 0.32582
CH27 -0.00002 -0.00013 0.32593
CH28 -0.00012 -0.00025 -0.00018 0.32569
CC -0.00042 -0.00073 -0.00039 -0.00072 0.29464
CCl1 0.00033 0.00042 0.00041 0.00050 0.00151
CCl2 0.00014 0.00019 0.00023 0.00028 0.00157
ClCC1 -0.00052 -0.00059 -0.00032 -0.00040 0.00300
CCCl2 -0.00058 -0.00067 -0.00038 -0.00047 0.00304
CCH1 -0.00041 -0.00070 -0.00047 -0.00077 -0.00038
CCH2 0.00016 0.00023 0.00009 0.00017 -0.00122
CCH3 -0.00045 -0.00076 -0.00052 -0.00083 -0.00030
CCH4 0.00011 0.00016 0.00004 0.00010 -0.00120
ClCCCl -0.00157 -0.00095 -0.00122 -0.00059 0.00039
A1 -0.00064 -0.00002 -0.00036 0.00027 0.00081
A2 0.00035 0.00129 0.00053 0.00149 -0.00087
A3 -0.00072 -0.00015 -0.00047 0.00011 0.00043
A4 0.00045 0.00145 0.00065 0.00167 -0.00052
CCl1 CCl2 ClCC1 CCCl2 CCH1
CCl1 0.26883
CCl2 -0.00013 0.26935
ClCC1 0.00074 0.00137 0.35119
CCCl2 0.00085 0.00149 0.00527 0.34926
CCH1 0.00128 0.00106 0.00101 0.04489 0.25333
CCH2 -0.00044 -0.00063 -0.00182 0.04202 0.05354
CCH3 0.00137 0.00117 0.04651 0.00118 -0.00132
CCH4 -0.00036 -0.00054 0.04359 -0.00175 -0.00053
ClCCCl -0.00166 -0.00040 0.00496 0.00523 0.06265
A1 -0.00204 -0.00104 0.00257 -0.06537 0.00608
A2 -0.00386 -0.00316 -0.00249 0.06592 -0.06710
A3 -0.00183 -0.00092 -0.06642 0.00261 0.00045
A4 -0.00410 -0.00331 0.06646 -0.00215 0.00180
CCH2 CCH3 CCH4 ClCCCl A1
CCH2 0.25518
CCH3 -0.00055 0.25171
CCH4 0.00051 0.05050 0.25352
ClCCCl -0.06546 0.06353 -0.06583 0.43709
A1 0.06735 0.00102 -0.00089 -0.10189 0.20937
A2 -0.00479 0.00143 0.00061 -0.10901 -0.09341
A3 -0.00107 0.00435 0.06679 -0.10085 0.00792
A4 0.00039 -0.06578 -0.00316 -0.10799 0.00203
A2 A3 A4
A2 0.20190
A3 0.00324 0.21096
A4 -0.00071 -0.09500 0.20117
Eigenvalues --- 0.01291 0.07372 0.14974 0.15962 0.16979
Eigenvalues --- 0.23297 0.26879 0.26935 0.29485 0.32530
Eigenvalues --- 0.32600 0.32601 0.32609 0.36685 0.37078
Eigenvalues --- 0.42062 0.42438 0.59321
RFO step: Lambda=-4.73928929D-05.
Quartic linear search produced a step of -0.22856.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
CH35 2.06054 0.00030 0.00165 -0.00088 0.00077 2.06131
CH36 2.05681 -0.00021 0.00179 -0.00217 -0.00038 2.05643
CH27 2.06074 0.00029 0.00184 -0.00104 0.00080 2.06154
CH28 2.05694 -0.00023 0.00198 -0.00236 -0.00038 2.05656
CC 2.85038 0.00268 0.00589 0.00215 0.00804 2.85842
CCl1 3.41004 0.00203 -0.00081 0.00647 0.00565 3.41570
CCl2 3.41173 0.00186 -0.00019 0.00557 0.00538 3.41711
ClCC1 1.96542 0.00222 0.00223 0.00400 0.00623 1.97165
CCCl2 1.96435 0.00226 0.00254 0.00425 0.00679 1.97114
CCH1 1.90319 0.00124 0.00455 -0.00085 0.00369 1.90689
CCH2 1.95148 -0.00026 -0.00201 -0.00169 -0.00370 1.94778
CCH3 1.90207 0.00136 0.00486 -0.00042 0.00443 1.90651
CCH4 1.95119 -0.00028 -0.00179 -0.00184 -0.00363 1.94756
ClCCCl 1.24815 0.00071 -0.01494 -0.00542 -0.02036 1.22779
A1 3.30918 -0.00035 -0.01278 -0.00492 -0.01770 3.29148
A2 -0.85555 -0.00054 -0.01902 -0.00347 -0.02249 -0.87804
A3 3.31011 -0.00053 -0.01207 -0.00596 -0.01803 3.29208
A4 -0.85734 -0.00034 -0.01980 -0.00178 -0.02158 -0.87892
Item Value Threshold Converged?
Maximum Force 0.002683 0.000450 NO
RMS Force 0.001291 0.000300 NO
Maximum Displacement 0.022493 0.001800 NO
RMS Displacement 0.011296 0.001200 NO
Predicted change in Energy=-5.129101D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Dec 8 15:47:49 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l202.exe)
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 Cl
2 2 C 1 1.807510( 1)
3 3 C 2 1.512608( 2) 1 112.967( 8)
4 4 Cl 3 1.808257( 3) 2 112.938( 9) 1 70.347( 14) 0
5 5 H 3 1.090800( 4) 2 109.256( 10) 1 188.588( 15) 0
6 6 H 3 1.088218( 5) 2 111.599( 11) 1 -50.308( 16) 0
7 7 H 2 1.090918( 6) 3 109.235( 12) 4 188.623( 17) 0
8 8 H 2 1.088286( 7) 3 111.587( 13) 4 -50.358( 18) 0
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.807510
3 6 0 1.392704 0.000000 2.397730
4 17 0 2.260117 1.568267 2.157046
5 1 0 1.326619 -0.153770 3.475613
6 1 0 2.013684 -0.778574 1.959067
7 1 0 -0.521294 -0.907117 2.116529
8 1 0 -0.570280 0.870083 2.127044
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Cl 0.000000
2 C 1.807510 0.000000
3 C 2.772856 1.512608 0.000000
4 Cl 3.495774 2.773043 1.808257 0.000000
5 H 3.723365 2.136850 1.090800 2.361239 0.000000
6 H 2.915312 2.164271 1.088218 2.368034 1.778300
7 H 2.360996 1.090918 2.136662 3.723629 2.414420
8 H 2.367822 1.088286 2.164168 2.915392 2.542664
6 7 8
6 H 0.000000
7 H 2.543115 0.000000
8 H 3.069716 1.777906 0.000000
Interatomic angles:
Cl1-C2-C3=112.9669 C2-C3-Cl4=112.9379 C2-C3-H5=109.2565
Cl4-C3-H5=106.4303 C2-C3-H6=111.5994 Cl4-C3-H6=107.0446
H5-C3-H6=109.3928 Cl1-C2-H7=106.4552 C3-C2-H7=109.2348
Cl1-C2-H8=107.0743 C3-C2-H8=111.5868 H7-C2-H8=109.3432
Stoichiometry C2H4Cl2
Framework group C1[X(C2H4Cl2)]
Deg. of freedom 18
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 1.745912 -0.469152 -0.081270
2 6 0 0.651115 0.891363 0.385108
3 6 0 -0.650709 0.891958 -0.385112
4 17 0 -1.746083 -0.469101 0.081223
5 1 0 -1.194739 1.812930 -0.171371
6 1 0 -0.481886 0.812536 -1.457218
7 1 0 1.195119 1.812670 0.172143
8 1 0 0.481968 0.812242 1.457254
---------------------------------------------------------------------
Rotational constants (GHZ): 10.0300477 2.1498067 1.8802326
Isotopes: Cl-35,C-12,C-12,Cl-35,H-1,H-1,H-1,H-1
Leave Link 202 at Mon Dec 8 15:47:49 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l301.exe)
Standard basis: 6-311++G(d,p) (5D, 7F)
There are 132 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.
132 basis functions 214 primitive gaussians
25 alpha electrons 25 beta electrons
nuclear repulsion energy 200.1716771064 Hartrees.
Leave Link 301 at Mon Dec 8 15:47:49 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l302.exe)
One-electron integrals computed using PRISM.
NBasis= 132 RedAO= T NBF= 132
NBsUse= 132 1.00D-04 NBFU= 132
Leave Link 302 at Mon Dec 8 15:47:50 2003, MaxMem= 6291456 cpu: 0.5
(Enter /usr/local/gauss/g98/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Dec 8 15:47:50 2003, MaxMem= 6291456 cpu: 0.1
(Enter /usr/local/gauss/g98/l401.exe)
Initial guess read from the read-write file:
Guess basis functions will be translated to current atomic coordinates.
Leave Link 401 at Mon Dec 8 15:47:50 2003, MaxMem= 6291456 cpu: 0.1
(Enter /usr/local/gauss/g98/l502.exe)
IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000
ScaDFX= 0.8000 0.7200 1.0000 0.8100
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
Using DIIS extrapolation.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within1024 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Integral symmetry usage will be decided dynamically.
IEnd= 1112993 IEndB= 1112993 NGot= 6291456 MDV= 6247720
LenX= 6247720
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
Petite list used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
E=-0.119927047394357D+04
DIIS: error= 7.22D-04 at cycle 1.
RMSDP=2.08D-04 MaxDP=4.62D-03
Cycle 2 Pass 1 IDiag 1:
RMSU= 2.07D-04 CP: 9.99D-01
E=-0.119927058040280D+04 Delta-E= -0.000106459237
DIIS: error= 1.09D-04 at cycle 2.
Coeff:-0.379D-02-0.996D+00
RMSDP=4.48D-05 MaxDP=1.41D-03
Cycle 3 Pass 1 IDiag 1:
RMSU= 3.94D-05 CP: 9.99D-01 1.10D+00
E=-0.119927057895483D+04 Delta-E= 0.000001447976
DIIS: error= 1.71D-04 at cycle 3.
Coeff: 0.408D-01-0.594D+00-0.447D+00
RMSDP=2.17D-05 MaxDP=3.43D-04
Cycle 4 Pass 1 IDiag 1:
RMSU= 9.83D-06 CP: 9.99D-01 1.10D+00 5.08D-01
E=-0.119927058357712D+04 Delta-E= -0.000004622291
DIIS: error= 1.43D-05 at cycle 4.
Coeff: 0.150D-01-0.183D+00-0.182D+00-0.651D+00
RMSDP=7.21D-06 MaxDP=2.54D-04
Cycle 5 Pass 1 IDiag 1:
RMSU= 4.34D-06 CP: 9.99D-01 1.09D+00 4.46D-01 5.09D-01
E=-0.119927058364614D+04 Delta-E= -0.000000069023
DIIS: error= 4.78D-06 at cycle 5.
Coeff: 0.213D-02-0.181D-01-0.312D-01-0.245D+00-0.707D+00
RMSDP=1.63D-06 MaxDP=5.32D-05
Cycle 6 Pass 1 IDiag 1:
RMSU= 5.72D-07 CP: 9.99D-01 1.10D+00 4.66D-01 6.04D-01 8.79D-01
E=-0.119927058365008D+04 Delta-E= -0.000000003939
DIIS: error= 8.75D-07 at cycle 6.
Coeff:-0.177D-03 0.602D-02 0.104D-02-0.499D-01-0.247D+00-0.710D+00
RMSDP=2.44D-07 MaxDP=6.59D-06
Cycle 7 Pass 1 IDiag 1:
RMSU= 1.13D-07 CP: 9.99D-01 1.10D+00 4.67D-01 6.10D-01 8.66D-01
CP: 6.83D-01
E=-0.119927058365025D+04 Delta-E= -0.000000000171
DIIS: error= 1.59D-07 at cycle 7.
Coeff:-0.101D-03 0.203D-02 0.101D-02-0.702D-02-0.471D-01-0.179D+00
Coeff:-0.770D+00
RMSDP=8.17D-08 MaxDP=3.02D-06
Cycle 8 Pass 1 IDiag 1:
RMSU= 2.76D-08 CP: 9.99D-01 1.10D+00 4.66D-01 6.06D-01 8.78D-01
CP: 6.87D-01 9.84D-01
E=-0.119927058365025D+04 Delta-E= -0.000000000004
DIIS: error= 2.42D-08 at cycle 8.
Coeff:-0.108D-04 0.123D-03 0.116D-03 0.656D-03 0.164D-02-0.541D-03
Coeff:-0.155D+00-0.847D+00
RMSDP=1.03D-08 MaxDP=3.52D-07
Cycle 9 Pass 1 IDiag 1:
RMSU= 3.23D-09 CP: 9.99D-01 1.10D+00 4.66D-01 6.06D-01 8.77D-01
CP: 6.89D-01 1.01D+00 9.10D-01
E=-0.119927058365026D+04 Delta-E= -0.000000000001
DIIS: error= 5.92D-09 at cycle 9.
Coeff:-0.294D-06-0.247D-04 0.330D-05 0.413D-03 0.225D-02 0.588D-02
Coeff:-0.232D-01-0.248D+00-0.737D+00
RMSDP=2.12D-09 MaxDP=4.25D-08
SCF Done: E(RB+HF-LYP) = -999.098906544 A.U. after 9 cycles
Convg = 0.2125D-08 -V/T = 2.0026
S**2 = 0.0000
KE= 9.965425004301D+02 PE=-2.770562119439D+03 EE= 5.747490353589D+02
Leave Link 502 at Mon Dec 8 15:50:49 2003, MaxMem= 6291456 cpu: 178.9
(Enter /usr/local/gauss/g98/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Mon Dec 8 15:50:50 2003, MaxMem= 6291456 cpu: 0.6
(Enter /usr/local/gauss/g98/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Dec 8 15:50:50 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l703.exe)
Compute integral first derivatives.
Integral derivatives from FoFDir, PRISM(SPDF).
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Leave Link 703 at Mon Dec 8 15:51:57 2003, MaxMem= 6291456 cpu: 67.0
(Enter /usr/local/gauss/g98/l716.exe)
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 17 0.000001674 0.000058863 -0.000541454
2 6 -0.000021850 0.000001189 0.001102582
3 6 -0.000415448 -0.000651328 0.000002562
4 17 0.000196160 0.000275046 -0.000088618
5 1 -0.000111429 0.000219157 -0.000029897
6 1 0.000072574 0.000089853 -0.000088708
7 1 0.000221577 -0.000071529 -0.000189409
8 1 0.000056741 0.000078750 -0.000167057
-------------------------------------------------------------------
Cartesian Forces: Max 0.001102582 RMS 0.000318956
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 Cl
2 C 1 0.000541( 1)
3 C 2 -0.000318( 2) 1 0.000083( 8)
4 Cl 3 0.000344( 3) 2 0.000044( 9) 1 -0.000031( 14) 0
5 H 3 -0.000054( 4) 2 -0.000211( 10) 1 -0.000426( 15) 0
6 H 3 0.000013( 5) 2 0.000061( 11) 1 0.000272( 16) 0
7 H 2 -0.000100( 6) 3 -0.000212( 12) 4 -0.000513( 17) 0
8 H 2 -0.000016( 7) 3 0.000041( 13) 4 0.000366( 18) 0
------------------------------------------------------------------------
Internal Forces: Max 0.000541454 RMS 0.000267023
Leave Link 716 at Mon Dec 8 15:51:57 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 4 out of a maximum of 28
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points 1 2 3 4
Trust test= 1.10D+00 RLast= 4.79D-02 DXMaxT set to 4.24D-01
The second derivative matrix:
CH35 CH36 CH27 CH28 CC
CH35 0.32603
CH36 -0.00010 0.32581
CH27 -0.00003 -0.00020 0.32590
CH28 -0.00016 -0.00029 -0.00026 0.32562
CC -0.00034 -0.00102 -0.00021 -0.00094 0.29705
CCl1 0.00055 0.00072 0.00075 0.00090 0.00198
CCl2 0.00032 0.00037 0.00053 0.00054 0.00237
ClCC1 -0.00037 -0.00066 -0.00003 -0.00036 0.00513
CCCl2 -0.00043 -0.00077 -0.00008 -0.00047 0.00534
CCH1 -0.00044 -0.00091 -0.00048 -0.00097 0.00058
CCH2 0.00009 0.00032 -0.00003 0.00023 -0.00225
CCH3 -0.00047 -0.00098 -0.00050 -0.00103 0.00080
CCH4 0.00003 0.00024 -0.00008 0.00014 -0.00217
ClCCCl -0.00195 -0.00087 -0.00171 -0.00056 -0.00114
A1 -0.00094 -0.00007 -0.00077 0.00015 -0.00012
A2 0.00009 0.00180 0.00011 0.00192 -0.00443
A3 -0.00105 -0.00027 -0.00094 -0.00008 -0.00053
A4 0.00023 0.00202 0.00031 0.00218 -0.00402
CCl1 CCl2 ClCC1 CCCl2 CCH1
CCl1 0.26679
CCl2 -0.00160 0.26837
ClCC1 0.00028 0.00141 0.35276
CCCl2 0.00044 0.00159 0.00699 0.35113
CCH1 0.00189 0.00172 0.00213 0.04606 0.25357
CCH2 -0.00043 -0.00081 -0.00252 0.04125 0.05302
CCH3 0.00193 0.00181 0.04771 0.00244 -0.00101
CCH4 -0.00028 -0.00065 0.04298 -0.00243 -0.00103
ClCCCl -0.00064 0.00019 0.00536 0.00554 0.06164
A1 -0.00043 0.00006 0.00312 -0.06488 0.00535
A2 -0.00419 -0.00402 -0.00473 0.06347 -0.06869
A3 0.00010 0.00043 -0.06575 0.00322 -0.00037
A4 -0.00488 -0.00450 0.06405 -0.00475 0.00033
CCH2 CCH3 CCH4 ClCCCl A1
CCH2 0.25544
CCH3 -0.00112 0.25209
CCH4 0.00074 0.04995 0.25372
ClCCCl -0.06575 0.06252 -0.06613 0.43600
A1 0.06706 0.00034 -0.00121 -0.10379 0.20672
A2 -0.00407 -0.00030 0.00128 -0.10987 -0.09477
A3 -0.00140 0.00360 0.06643 -0.10298 0.00500
A4 0.00114 -0.06740 -0.00245 -0.10863 0.00102
A2 A3 A4
A2 0.20339
A3 0.00184 0.20772
A4 0.00078 -0.09596 0.20256
Eigenvalues --- 0.00784 0.07372 0.15047 0.15960 0.17288
Eigenvalues --- 0.23297 0.26539 0.26935 0.29760 0.32511
Eigenvalues --- 0.32600 0.32603 0.32615 0.36742 0.37167
Eigenvalues --- 0.42044 0.42358 0.59448
RFO step: Lambda=-6.46675822D-06.
Quartic linear search produced a step of 0.04048.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
CH35 2.06131 -0.00005 0.00003 -0.00029 -0.00026 2.06105
CH36 2.05643 0.00001 -0.00002 0.00008 0.00007 2.05650
CH27 2.06154 -0.00010 0.00003 -0.00043 -0.00039 2.06114
CH28 2.05656 -0.00002 -0.00002 0.00001 0.00000 2.05656
CC 2.85842 -0.00032 0.00033 -0.00164 -0.00131 2.85710
CCl1 3.41570 0.00054 0.00023 0.00166 0.00188 3.41758
CCl2 3.41711 0.00034 0.00022 0.00097 0.00118 3.41830
ClCC1 1.97165 0.00008 0.00025 -0.00043 -0.00018 1.97147
CCCl2 1.97114 0.00004 0.00027 -0.00042 -0.00015 1.97099
CCH1 1.90689 -0.00021 0.00015 -0.00107 -0.00092 1.90596
CCH2 1.94778 0.00006 -0.00015 0.00097 0.00082 1.94860
CCH3 1.90651 -0.00021 0.00018 -0.00099 -0.00081 1.90570
CCH4 1.94756 0.00004 -0.00015 0.00095 0.00080 1.94836
ClCCCl 1.22779 -0.00003 -0.00082 -0.00543 -0.00626 1.22153
A1 3.29148 -0.00043 -0.00072 -0.00726 -0.00798 3.28350
A2 -0.87804 0.00027 -0.00091 -0.00493 -0.00584 -0.88389
A3 3.29208 -0.00051 -0.00073 -0.00748 -0.00821 3.28387
A4 -0.87892 0.00037 -0.00087 -0.00461 -0.00548 -0.88440
Item Value Threshold Converged?
Maximum Force 0.000541 0.000450 NO
RMS Force 0.000267 0.000300 YES
Maximum Displacement 0.008212 0.001800 NO
RMS Displacement 0.003683 0.001200 NO
Predicted change in Energy=-3.315472D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Dec 8 15:51:57 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l202.exe)
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 Cl
2 2 C 1 1.808507( 1)
3 3 C 2 1.511913( 2) 1 112.957( 8)
4 4 Cl 3 1.808885( 3) 2 112.929( 9) 1 69.989( 14) 0
5 5 H 3 1.090662( 4) 2 109.204( 10) 1 188.131( 15) 0
6 6 H 3 1.088253( 5) 2 111.646( 11) 1 -50.643( 16) 0
7 7 H 2 1.090710( 6) 3 109.189( 12) 4 188.152( 17) 0
8 8 H 2 1.088284( 7) 3 111.633( 13) 4 -50.672( 18) 0
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.808507
3 6 0 1.392170 0.000000 2.398205
4 17 0 2.263448 1.565375 2.148125
5 1 0 1.324820 -0.145671 3.476996
6 1 0 2.011996 -0.782107 1.964132
7 1 0 -0.519734 -0.908152 2.116376
8 1 0 -0.570644 0.870205 2.127052
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Cl 0.000000
2 C 1.808507 0.000000
3 C 2.773000 1.511913 0.000000
4 Cl 3.491137 2.772893 1.808885 0.000000
5 H 3.723690 2.135468 1.090662 2.361058 0.000000
6 H 2.918498 2.164263 1.088253 2.368069 1.779331
7 H 2.360914 1.090710 2.135310 3.723634 2.415583
8 H 2.367961 1.088284 2.164121 2.918181 2.539120
6 7 8
6 H 0.000000
7 H 2.539433 0.000000
8 H 3.070293 1.779118 0.000000
Interatomic angles:
Cl1-C2-C3=112.9566 C2-C3-Cl4=112.9293 C2-C3-H5=109.2037
Cl4-C3-H5=106.3839 C2-C3-H6=111.6464 Cl4-C3-H6=107.0048
H5-C3-H6=109.4943 Cl1-C2-H7=106.3954 C3-C2-H7=109.1885
Cl1-C2-H8=107.0199 C3-C2-H8=111.6329 H7-C2-H8=109.4691
Stoichiometry C2H4Cl2
Framework group C1[X(C2H4Cl2)]
Deg. of freedom 18
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 1.743681 -0.470295 -0.081111
2 6 0 0.651287 0.893955 0.383855
3 6 0 -0.651228 0.894366 -0.383828
4 17 0 -1.743687 -0.470359 0.081063
5 1 0 -1.196463 1.813214 -0.164782
6 1 0 -0.484963 0.817686 -1.456567
7 1 0 1.196445 1.813050 0.165419
8 1 0 0.484721 0.817250 1.456578
---------------------------------------------------------------------
Rotational constants (GHZ): 9.9963271 2.1550729 1.8825959
Isotopes: Cl-35,C-12,C-12,Cl-35,H-1,H-1,H-1,H-1
Leave Link 202 at Mon Dec 8 15:51:57 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l301.exe)
Standard basis: 6-311++G(d,p) (5D, 7F)
There are 132 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.
132 basis functions 214 primitive gaussians
25 alpha electrons 25 beta electrons
nuclear repulsion energy 200.2052762888 Hartrees.
Leave Link 301 at Mon Dec 8 15:51:57 2003, MaxMem= 6291456 cpu: 0.1
(Enter /usr/local/gauss/g98/l302.exe)
One-electron integrals computed using PRISM.
NBasis= 132 RedAO= T NBF= 132
NBsUse= 132 1.00D-04 NBFU= 132
Leave Link 302 at Mon Dec 8 15:51:57 2003, MaxMem= 6291456 cpu: 0.5
(Enter /usr/local/gauss/g98/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Dec 8 15:51:57 2003, MaxMem= 6291456 cpu: 0.1
(Enter /usr/local/gauss/g98/l401.exe)
Initial guess read from the read-write file:
Guess basis functions will be translated to current atomic coordinates.
Leave Link 401 at Mon Dec 8 15:51:58 2003, MaxMem= 6291456 cpu: 0.1
(Enter /usr/local/gauss/g98/l502.exe)
IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000
ScaDFX= 0.8000 0.7200 1.0000 0.8100
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
Using DIIS extrapolation.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within1024 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Integral symmetry usage will be decided dynamically.
IEnd= 1112993 IEndB= 1112993 NGot= 6291456 MDV= 6247720
LenX= 6247720
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
Petite list used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
E=-0.119930417491154D+04
DIIS: error= 2.12D-04 at cycle 1.
RMSDP=6.99D-05 MaxDP=1.65D-03
Cycle 2 Pass 1 IDiag 1:
RMSU= 6.98D-05 CP: 1.00D+00
E=-0.119930418723922D+04 Delta-E= -0.000012327682
DIIS: error= 1.83D-05 at cycle 2.
Coeff: 0.673D-01-0.107D+01
RMSDP=6.41D-06 MaxDP=1.76D-04
Cycle 3 Pass 1 IDiag 1:
RMSU= 5.18D-06 CP: 1.00D+00 1.05D+00
E=-0.119930418736491D+04 Delta-E= -0.000000125687
DIIS: error= 9.58D-06 at cycle 3.
Coeff: 0.261D-01-0.355D+00-0.671D+00
RMSDP=2.32D-06 MaxDP=5.89D-05
Cycle 4 Pass 1 IDiag 1:
RMSU= 1.94D-06 CP: 1.00D+00 1.06D+00 8.03D-01
E=-0.119930418737374D+04 Delta-E= -0.000000008838
DIIS: error= 6.18D-06 at cycle 4.
Coeff: 0.642D-02-0.744D-01-0.375D+00-0.557D+00
RMSDP=7.53D-07 MaxDP=1.21D-05
Cycle 5 Pass 1 IDiag 1:
RMSU= 7.50D-07 CP: 1.00D+00 1.07D+00 8.04D-01 9.73D-01
E=-0.119930418737807D+04 Delta-E= -0.000000004324
DIIS: error= 1.37D-06 at cycle 5.
Coeff: 0.157D-03 0.615D-02-0.962D-01-0.251D+00-0.659D+00
RMSDP=4.04D-07 MaxDP=9.20D-06
Cycle 6 Pass 1 IDiag 1:
RMSU= 7.72D-08 CP: 1.00D+00 1.06D+00 8.51D-01 9.06D-01 6.30D-01
E=-0.119930418737831D+04 Delta-E= -0.000000000239
DIIS: error= 2.68D-07 at cycle 6.
Coeff:-0.178D-03 0.525D-02-0.222D-01-0.734D-01-0.243D+00-0.666D+00
RMSDP=4.91D-08 MaxDP=1.36D-06
Cycle 7 Pass 1 IDiag 1:
RMSU= 3.06D-08 CP: 1.00D+00 1.06D+00 8.48D-01 9.18D-01 6.59D-01
CP: 8.18D-01
E=-0.119930418737831D+04 Delta-E= -0.000000000005
DIIS: error= 1.43D-07 at cycle 7.
Coeff:-0.103D-03 0.224D-02-0.397D-02-0.184D-01-0.740D-01-0.360D+00
Coeff:-0.546D+00
RMSDP=1.37D-08 MaxDP=3.73D-07
Cycle 8 Pass 1 IDiag 1:
RMSU= 9.15D-09 CP: 1.00D+00 1.06D+00 8.47D-01 9.21D-01 6.65D-01
CP: 8.83D-01 8.50D-01
E=-0.119930418737831D+04 Delta-E= 0.000000000000
DIIS: error= 1.05D-08 at cycle 8.
Coeff:-0.175D-04 0.268D-03 0.401D-03-0.397D-04-0.339D-02-0.579D-01
Coeff:-0.149D+00-0.790D+00
RMSDP=3.32D-09 MaxDP=1.02D-07
SCF Done: E(RB+HF-LYP) = -999.098911089 A.U. after 8 cycles
Convg = 0.3315D-08 -V/T = 2.0026
S**2 = 0.0000
KE= 9.965422670415D+02 PE=-2.770631150470D+03 EE= 5.747846960503D+02
Leave Link 502 at Mon Dec 8 15:54:38 2003, MaxMem= 6291456 cpu: 160.2
(Enter /usr/local/gauss/g98/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Mon Dec 8 15:54:38 2003, MaxMem= 6291456 cpu: 0.6
(Enter /usr/local/gauss/g98/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Dec 8 15:54:38 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l703.exe)
Compute integral first derivatives.
Integral derivatives from FoFDir, PRISM(SPDF).
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Leave Link 703 at Mon Dec 8 15:55:45 2003, MaxMem= 6291456 cpu: 67.0
(Enter /usr/local/gauss/g98/l716.exe)
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 17 -0.000004786 0.000018655 -0.000292465
2 6 -0.000061861 0.000005405 0.000463152
3 6 -0.000114845 -0.000248542 -0.000014219
4 17 0.000127535 0.000161930 -0.000029776
5 1 -0.000006625 0.000060026 0.000043104
6 1 0.000007165 0.000070131 -0.000009962
7 1 0.000014720 -0.000057770 -0.000069167
8 1 0.000038696 -0.000009835 -0.000090667
-------------------------------------------------------------------
Cartesian Forces: Max 0.000463152 RMS 0.000137164
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 Cl
2 C 1 0.000292( 1)
3 C 2 0.000008( 2) 1 0.000104( 8)
4 Cl 3 0.000206( 3) 2 0.000095( 9) 1 -0.000034( 14) 0
5 H 3 0.000035( 4) 2 -0.000002( 10) 1 -0.000127( 15) 0
6 H 3 -0.000042( 5) 2 0.000041( 11) 1 0.000103( 16) 0
7 H 2 0.000022( 6) 3 0.000014( 12) 4 -0.000172( 17) 0
8 H 2 -0.000055( 7) 3 0.000044( 13) 4 0.000153( 18) 0
------------------------------------------------------------------------
Internal Forces: Max 0.000292465 RMS 0.000115206
Leave Link 716 at Mon Dec 8 15:55:45 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 5 out of a maximum of 28
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points 1 2 3 4 5
Trust test= 1.37D+00 RLast= 1.56D-02 DXMaxT set to 4.24D-01
The second derivative matrix:
CH35 CH36 CH27 CH28 CC
CH35 0.32599
CH36 -0.00015 0.32584
CH27 -0.00011 -0.00031 0.32578
CH28 -0.00024 -0.00030 -0.00041 0.32556
CC -0.00068 -0.00163 -0.00059 -0.00157 0.29745
CCl1 0.00095 0.00138 0.00149 0.00180 0.00396
CCl2 0.00057 0.00074 0.00102 0.00110 0.00406
ClCC1 -0.00028 -0.00080 0.00021 -0.00039 0.00726
CCCl2 -0.00039 -0.00096 0.00011 -0.00055 0.00747
CCH1 -0.00068 -0.00126 -0.00082 -0.00139 0.00010
CCH2 0.00008 0.00051 -0.00003 0.00042 -0.00281
CCH3 -0.00073 -0.00134 -0.00083 -0.00144 0.00042
CCH4 0.00001 0.00040 -0.00009 0.00032 -0.00271
ClCCCl -0.00157 -0.00159 -0.00150 -0.00142 -0.00052
A1 -0.00065 -0.00119 -0.00081 -0.00123 -0.00021
A2 0.00091 0.00176 0.00083 0.00176 -0.00453
A3 -0.00086 -0.00148 -0.00112 -0.00161 -0.00101
A4 0.00114 0.00210 0.00119 0.00220 -0.00370
CCl1 CCl2 ClCC1 CCCl2 CCH1
CCl1 0.26151
CCl2 -0.00523 0.26597
ClCC1 -0.00055 0.00120 0.35437
CCCl2 -0.00028 0.00149 0.00870 0.35297
CCH1 0.00367 0.00303 0.00318 0.04705 0.25286
CCH2 -0.00136 -0.00160 -0.00333 0.04041 0.05286
CCH3 0.00352 0.00301 0.04879 0.00348 -0.00167
CCH4 -0.00112 -0.00137 0.04224 -0.00319 -0.00121
ClCCCl 0.00374 0.00343 0.00787 0.00796 0.06166
A1 0.00661 0.00515 0.00593 -0.06220 0.00471
A2 -0.00261 -0.00316 -0.00490 0.06315 -0.06820
A3 0.00798 0.00608 -0.06280 0.00601 -0.00135
A4 -0.00439 -0.00439 0.06365 -0.00526 0.00120
CCH2 CCH3 CCH4 ClCCCl A1
CCH2 0.25546
CCH3 -0.00135 0.25148
CCH4 0.00075 0.04971 0.25372
ClCCCl -0.06560 0.06281 -0.06591 0.43562
A1 0.06779 0.00007 -0.00045 -0.10566 0.20208
A2 -0.00344 0.00027 0.00198 -0.10944 -0.09426
A3 -0.00054 0.00300 0.06729 -0.10555 -0.00074
A4 0.00162 -0.06648 -0.00188 -0.10745 0.00281
A2 A3 A4
A2 0.20603
A3 0.00213 0.20074
A4 0.00359 -0.09420 0.20533
Eigenvalues --- 0.00610 0.07372 0.14978 0.15951 0.17343
Eigenvalues --- 0.23297 0.25668 0.26939 0.29850 0.32484
Eigenvalues --- 0.32600 0.32605 0.32620 0.36654 0.37119
Eigenvalues --- 0.41971 0.42246 0.59567
RFO step: Lambda=-7.05007338D-07.
Quartic linear search produced a step of 0.28977.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
CH35 2.06105 0.00004 -0.00008 0.00019 0.00012 2.06117
CH36 2.05650 -0.00004 0.00002 -0.00018 -0.00016 2.05634
CH27 2.06114 0.00002 -0.00011 0.00018 0.00007 2.06121
CH28 2.05656 -0.00005 0.00000 -0.00021 -0.00021 2.05635
CC 2.85710 0.00001 -0.00038 0.00042 0.00004 2.85714
CCl1 3.41758 0.00029 0.00055 0.00074 0.00128 3.41887
CCl2 3.41830 0.00021 0.00034 0.00056 0.00091 3.41920
ClCC1 1.97147 0.00010 -0.00005 0.00006 0.00001 1.97147
CCCl2 1.97099 0.00010 -0.00004 0.00014 0.00009 1.97108
CCH1 1.90596 0.00000 -0.00027 0.00029 0.00002 1.90598
CCH2 1.94860 0.00004 0.00024 0.00007 0.00031 1.94891
CCH3 1.90570 0.00001 -0.00023 0.00041 0.00017 1.90587
CCH4 1.94836 0.00004 0.00023 0.00012 0.00035 1.94871
ClCCCl 1.22153 -0.00003 -0.00181 0.00227 0.00045 1.22199
A1 3.28350 -0.00013 -0.00231 0.00224 -0.00007 3.28343
A2 -0.88389 0.00010 -0.00169 0.00258 0.00089 -0.88300
A3 3.28387 -0.00017 -0.00238 0.00214 -0.00024 3.28364
A4 -0.88440 0.00015 -0.00159 0.00276 0.00118 -0.88322
Item Value Threshold Converged?
Maximum Force 0.000292 0.000450 YES
RMS Force 0.000115 0.000300 YES
Maximum Displacement 0.001283 0.001800 YES
RMS Displacement 0.000540 0.001200 YES
Predicted change in Energy=-5.431904D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
---------------------- ----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! CH35 1.0907 -DE/DX = 0. !
! CH36 1.0883 -DE/DX = 0. !
! CH27 1.0907 -DE/DX = 0. !
! CH28 1.0883 -DE/DX = -0.0001 !
! CC 1.5119 -DE/DX = 0. !
! CCl1 1.8085 -DE/DX = 0.0003 !
! CCl2 1.8089 -DE/DX = 0.0002 !
! ClCC1 112.9566 -DE/DX = 0.0001 !
! CCCl2 112.9293 -DE/DX = 0.0001 !
! CCH1 109.2037 -DE/DX = 0. !
! CCH2 111.6464 -DE/DX = 0. !
! CCH3 109.1885 -DE/DX = 0. !
! CCH4 111.6329 -DE/DX = 0. !
! ClCCCl 69.9886 -DE/DX = 0. !
! A1 188.1307 -DE/DX = -0.0001 !
! A2 -50.643 -DE/DX = 0.0001 !
! A3 188.152 -DE/DX = -0.0002 !
! A4 -50.6723 -DE/DX = 0.0002 !
------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Dec 8 15:55:45 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l202.exe)
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 Cl
2 2 C 1 1.808507( 1)
3 3 C 2 1.511913( 2) 1 112.957( 8)
4 4 Cl 3 1.808885( 3) 2 112.929( 9) 1 69.989( 14) 0
5 5 H 3 1.090662( 4) 2 109.204( 10) 1 188.131( 15) 0
6 6 H 3 1.088253( 5) 2 111.646( 11) 1 -50.643( 16) 0
7 7 H 2 1.090710( 6) 3 109.189( 12) 4 188.152( 17) 0
8 8 H 2 1.088284( 7) 3 111.633( 13) 4 -50.672( 18) 0
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.808507
3 6 0 1.392170 0.000000 2.398205
4 17 0 2.263448 1.565375 2.148125
5 1 0 1.324820 -0.145671 3.476996
6 1 0 2.011996 -0.782107 1.964132
7 1 0 -0.519734 -0.908152 2.116376
8 1 0 -0.570644 0.870205 2.127052
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Cl 0.000000
2 C 1.808507 0.000000
3 C 2.773000 1.511913 0.000000
4 Cl 3.491137 2.772893 1.808885 0.000000
5 H 3.723690 2.135468 1.090662 2.361058 0.000000
6 H 2.918498 2.164263 1.088253 2.368069 1.779331
7 H 2.360914 1.090710 2.135310 3.723634 2.415583
8 H 2.367961 1.088284 2.164121 2.918181 2.539120
6 7 8
6 H 0.000000
7 H 2.539433 0.000000
8 H 3.070293 1.779118 0.000000
Interatomic angles:
Cl1-C2-C3=112.9566 C2-C3-Cl4=112.9293 C2-C3-H5=109.2037
Cl4-C3-H5=106.3839 C2-C3-H6=111.6464 Cl4-C3-H6=107.0048
H5-C3-H6=109.4943 Cl1-C2-H7=106.3954 C3-C2-H7=109.1885
Cl1-C2-H8=107.0199 C3-C2-H8=111.6329 H7-C2-H8=109.4691
Stoichiometry C2H4Cl2
Framework group C1[X(C2H4Cl2)]
Deg. of freedom 18
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 1.743681 -0.470295 -0.081111
2 6 0 0.651287 0.893955 0.383855
3 6 0 -0.651228 0.894366 -0.383828
4 17 0 -1.743687 -0.470359 0.081063
5 1 0 -1.196463 1.813214 -0.164782
6 1 0 -0.484963 0.817686 -1.456567
7 1 0 1.196445 1.813050 0.165419
8 1 0 0.484721 0.817250 1.456578
---------------------------------------------------------------------
Rotational constants (GHZ): 9.9963271 2.1550729 1.8825959
Isotopes: Cl-35,C-12,C-12,Cl-35,H-1,H-1,H-1,H-1
Leave Link 202 at Mon Dec 8 15:55:46 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l601.exe)
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -101.55021-101.55017 -10.25513 -10.25489 -9.46457
Alpha occ. eigenvalues -- -9.46453 -7.22934 -7.22930 -7.21929 -7.21925
Alpha occ. eigenvalues -- -7.21908 -7.21904 -0.89215 -0.84555 -0.74319
Alpha occ. eigenvalues -- -0.63408 -0.50327 -0.49340 -0.45237 -0.41254
Alpha occ. eigenvalues -- -0.40472 -0.32034 -0.31537 -0.30881 -0.30570
Alpha virt. eigenvalues -- -0.02227 -0.00469 0.00155 0.01643 0.01790
Alpha virt. eigenvalues -- 0.02357 0.06422 0.07163 0.07704 0.08436
Alpha virt. eigenvalues -- 0.08541 0.10212 0.10636 0.11142 0.11332
Alpha virt. eigenvalues -- 0.12185 0.12224 0.13249 0.14644 0.14951
Alpha virt. eigenvalues -- 0.16372 0.18364 0.20213 0.20453 0.22067
Alpha virt. eigenvalues -- 0.26128 0.30829 0.40100 0.41024 0.42751
Alpha virt. eigenvalues -- 0.44113 0.44812 0.45313 0.47168 0.47875
Alpha virt. eigenvalues -- 0.49902 0.50441 0.53022 0.59077 0.60871
Alpha virt. eigenvalues -- 0.61635 0.66639 0.68185 0.78072 0.78785
Alpha virt. eigenvalues -- 0.81678 0.82102 0.86594 0.86596 0.87618
Alpha virt. eigenvalues -- 0.90926 0.91205 0.95904 1.00293 1.01602
Alpha virt. eigenvalues -- 1.08681 1.10570 1.14750 1.18868 1.34290
Alpha virt. eigenvalues -- 1.40823 1.53749 1.54677 1.56069 1.59342
Alpha virt. eigenvalues -- 1.64457 1.68782 1.68888 1.74540 1.91358
Alpha virt. eigenvalues -- 1.96820 2.01420 2.07023 2.17348 2.17429
Alpha virt. eigenvalues -- 2.29594 2.29774 2.32640 2.33246 2.40402
Alpha virt. eigenvalues -- 2.40961 2.47557 2.47573 2.54140 2.54939
Alpha virt. eigenvalues -- 2.59581 2.61794 2.74174 2.80365 3.10783
Alpha virt. eigenvalues -- 3.21936 3.23867 3.67501 3.77207 4.04221
Alpha virt. eigenvalues -- 9.69924 9.73298 23.76804 23.77848 25.86048
Alpha virt. eigenvalues -- 25.88956 25.91148 25.92843 26.29969 26.42880
Alpha virt. eigenvalues -- 215.67994 215.72067
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Cl 16.927429 0.053159 -0.154010 0.105239 0.011287 0.032529
2 C 0.053159 5.980112 -0.071619 -0.154259 0.022559 -0.031398
3 C -0.154010 -0.071619 5.979484 0.053442 0.285778 0.349038
4 Cl 0.105239 -0.154259 0.053442 16.927638 -0.015945 -0.037552
5 H 0.011287 0.022559 0.285778 -0.015945 0.570149 -0.029590
6 H 0.032529 -0.031398 0.349038 -0.037552 -0.029590 0.541812
7 H -0.015932 0.285778 0.022502 0.011303 -0.011483 -0.014638
8 H -0.037565 0.349011 -0.031390 0.032556 -0.014655 0.016122
7 8
1 Cl -0.015932 -0.037565
2 C 0.285778 0.349011
3 C 0.022502 -0.031390
4 Cl 0.011303 0.032556
5 H -0.011483 -0.014655
6 H -0.014638 0.016122
7 H 0.570226 -0.029618
8 H -0.029618 0.541854
Total atomic charges:
1
1 Cl 0.077864
2 C -0.433342
3 C -0.433225
4 Cl 0.077578
5 H 0.181899
6 H 0.173678
7 H 0.181862
8 H 0.173686
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 Cl 0.077864
2 C -0.077794
3 C -0.077648
4 Cl 0.077578
5 H 0.000000
6 H 0.000000
7 H 0.000000
8 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): = 598.2570
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0010 Y= 2.9131 Z= 0.0001 Tot= 2.9131
Quadrupole moment (Debye-Ang):
XX= -43.5210 YY= -35.8976 ZZ= -37.8550
XY= -0.0017 XZ= 0.6126 YZ= 0.0001
Octapole moment (Debye-Ang**2):
XXX= 0.0090 YYY= 1.5442 ZZZ= -0.0010 XYY= -0.0009
XXY= -0.2314 XXZ= 0.0002 XZZ= 0.0008 YZZ= 0.6755
YYZ= 0.0009 XYZ= 1.7131
Hexadecapole moment (Debye-Ang**3):
XXXX= -574.5389 YYYY= -150.9720 ZZZZ= -68.7639 XXXY= -0.0070
XXXZ= -4.3464 YYYX= -0.0043 YYYZ= 0.0026 ZZZX= 1.5352
ZZZY= -0.0014 XXYY= -107.3723 XXZZ= -108.2355 YYZZ= -39.4761
XXYZ= 0.0013 YYXZ= -2.1816 ZZXY= -0.0015
N-N= 2.002052762888D+02 E-N=-2.770631151360D+03 KE= 9.965422670415D+02
Leave Link 601 at Mon Dec 8 15:55:46 2003, MaxMem= 6291456 cpu: 0.2
(Enter /usr/local/gauss/g98/l9999.exe)
1\1\GINC-PHYSCHEM6\FOpt\RB3LYP\6-311++G(d,p)\C2H4Cl2\SHINO\08-Dec-2003
\1\\#P B3LYP/6-311++G** POPT FCHK=ALL SCFCYC=1024\\1,2-dichloroethane
(gauche) B3LYP/6-311++G** Popt\\0,1\Cl\C,1,CCl1\C,2,CC,1,ClCC1\Cl,3,CC
l2,2,CCCl2,1,ClCCCl,0\H,3,CH35,2,CCH1,1,A1,0\H,3,CH36,2,CCH2,1,A2,0\H,
2,CH27,3,CCH3,4,A3,0\H,2,CH28,3,CCH4,4,A4,0\\CH35=1.09066243\CH36=1.08
825266\CH27=1.09070991\CH28=1.08828351\CC=1.51191346\CCl1=1.80850686\C
Cl2=1.80888454\ClCC1=112.95664525\CCCl2=112.92931558\CCH1=109.20369473
\CCH2=111.64639298\CCH3=109.18851481\CCH4=111.6329203\ClCCCl=69.988623
35\A1=188.13070102\A2=-50.64295757\A3=188.152029\A4=-50.67229284\\Vers
ion=x86-Linux-G98RevA.9\HF=-999.0989111\RMSD=3.315e-09\RMSF=1.372e-04\
Dipole=-0.3661467,-0.6575608,0.8643212\PG=C01 [X(C2H4Cl2)]\\@
EXPERIENCE IS A WONDERFUL THING. IT ENABLES
YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN.
- BACK OF A SUGAR PACKET
Job cpu time: 0 days 0 hours 23 minutes 8.8 seconds.
File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 6 Scr= 1
Normal termination of Gaussian 98.
Initial command:
/usr/local/gauss/g98/l1.exe /home/shino/Gau-28460.inp -scrdir=/home/shino/
Entering Link 1 = /usr/local/gauss/g98/l1.exe PID= 28468.
Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 98 program. It is based on
the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
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.
This software contains proprietary and confidential information,
including trade secrets, belonging to 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.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
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.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
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
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 98, Revision A.9,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,
B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,
R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez,
M. Head-Gordon, E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.
*********************************************
Gaussian 98: x86-Linux-G98RevA.9 19-Apr-2000
8-Dec-2003
*********************************************
%chk=gDCE.chk
---------------------------------------------------------
#P B3LYP/6-311+G** Freq Geom=Check Guess=Read Iop(7/33=1)
---------------------------------------------------------
1/10=4,29=2,30=1,38=1/1,3;
2/40=1/2;
3/5=4,6=6,7=111,11=2,25=1,30=1/1,2,3;
4/5=1/1;
5/5=2,42=-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;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1,33=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
Leave Link 1 at Mon Dec 8 15:55:46 2003, MaxMem= 0 cpu: 0.0
(Enter /usr/local/gauss/g98/l101.exe)
-----------------------------
gauche-1,2-dichloroethane(IR)
-----------------------------
Z-Matrix taken from the checkpoint file:
gDCE.chk
Charge = 0 Multiplicity = 1
Cl
C,1,CCl1
C,2,CC,1,ClCC1
Cl,3,CCl2,2,CCCl2,1,ClCCCl,0
H,3,CH35,2,CCH1,1,A1,0
H,3,CH36,2,CCH2,1,A2,0
H,2,CH27,3,CCH3,4,A3,0
H,2,CH28,3,CCH4,4,A4,0
Variables:
CH35=1.09066243
CH36=1.08825266
CH27=1.09070991
CH28=1.08828351
CC=1.51191346
CCl1=1.80850686
CCl2=1.80888454
ClCC1=112.95664525
CCCl2=112.92931558
CCH1=109.20369473
CCH2=111.64639298
CCH3=109.18851481
CCH4=111.6329203
ClCCCl=69.98862335
A1=188.13070102
A2=-50.64295757
A3=188.152029
A4=-50.67229284
Recover connectivity data from disk.
Leave Link 101 at Mon Dec 8 15:55:46 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
---------------------- ----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! CH35 1.0907 calculate D2E/DX2 analytically !
! CH36 1.0883 calculate D2E/DX2 analytically !
! CH27 1.0907 calculate D2E/DX2 analytically !
! CH28 1.0883 calculate D2E/DX2 analytically !
! CC 1.5119 calculate D2E/DX2 analytically !
! CCl1 1.8085 calculate D2E/DX2 analytically !
! CCl2 1.8089 calculate D2E/DX2 analytically !
! ClCC1 112.9566 calculate D2E/DX2 analytically !
! CCCl2 112.9293 calculate D2E/DX2 analytically !
! CCH1 109.2037 calculate D2E/DX2 analytically !
! CCH2 111.6464 calculate D2E/DX2 analytically !
! CCH3 109.1885 calculate D2E/DX2 analytically !
! CCH4 111.6329 calculate D2E/DX2 analytically !
! ClCCCl 69.9886 calculate D2E/DX2 analytically !
! A1 188.1307 calculate D2E/DX2 analytically !
! A2 -50.643 calculate D2E/DX2 analytically !
! A3 188.152 calculate D2E/DX2 analytically !
! A4 -50.6723 calculate D2E/DX2 analytically !
------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 28 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Dec 8 15:55:46 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l202.exe)
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 Cl
2 2 C 1 1.808507( 1)
3 3 C 2 1.511913( 2) 1 112.957( 8)
4 4 Cl 3 1.808885( 3) 2 112.929( 9) 1 69.989( 14) 0
5 5 H 3 1.090662( 4) 2 109.204( 10) 1 188.131( 15) 0
6 6 H 3 1.088253( 5) 2 111.646( 11) 1 -50.643( 16) 0
7 7 H 2 1.090710( 6) 3 109.189( 12) 4 188.152( 17) 0
8 8 H 2 1.088284( 7) 3 111.633( 13) 4 -50.672( 18) 0
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.808507
3 6 0 1.392170 0.000000 2.398205
4 17 0 2.263448 1.565375 2.148125
5 1 0 1.324820 -0.145671 3.476996
6 1 0 2.011996 -0.782107 1.964132
7 1 0 -0.519734 -0.908152 2.116376
8 1 0 -0.570644 0.870205 2.127052
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Cl 0.000000
2 C 1.808507 0.000000
3 C 2.773000 1.511913 0.000000
4 Cl 3.491137 2.772893 1.808885 0.000000
5 H 3.723690 2.135468 1.090662 2.361058 0.000000
6 H 2.918498 2.164263 1.088253 2.368069 1.779331
7 H 2.360914 1.090710 2.135310 3.723634 2.415583
8 H 2.367961 1.088284 2.164121 2.918181 2.539120
6 7 8
6 H 0.000000
7 H 2.539433 0.000000
8 H 3.070293 1.779118 0.000000
Interatomic angles:
Cl1-C2-C3=112.9566 C2-C3-Cl4=112.9293 C2-C3-H5=109.2037
Cl4-C3-H5=106.3839 C2-C3-H6=111.6464 Cl4-C3-H6=107.0048
H5-C3-H6=109.4943 Cl1-C2-H7=106.3954 C3-C2-H7=109.1885
Cl1-C2-H8=107.0199 C3-C2-H8=111.6329 H7-C2-H8=109.4691
Stoichiometry C2H4Cl2
Framework group C1[X(C2H4Cl2)]
Deg. of freedom 18
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 1.743681 -0.470295 -0.081111
2 6 0 0.651287 0.893955 0.383855
3 6 0 -0.651228 0.894366 -0.383828
4 17 0 -1.743687 -0.470359 0.081063
5 1 0 -1.196463 1.813214 -0.164782
6 1 0 -0.484963 0.817686 -1.456567
7 1 0 1.196445 1.813050 0.165419
8 1 0 0.484721 0.817250 1.456578
---------------------------------------------------------------------
Rotational constants (GHZ): 9.9963271 2.1550729 1.8825959
Isotopes: Cl-35,C-12,C-12,Cl-35,H-1,H-1,H-1,H-1
Leave Link 202 at Mon Dec 8 15:55:46 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l301.exe)
Standard basis: 6-311+G(d,p) (5D, 7F)
There are 128 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.
128 basis functions 210 primitive gaussians
25 alpha electrons 25 beta electrons
nuclear repulsion energy 200.2052762888 Hartrees.
Leave Link 301 at Mon Dec 8 15:55:46 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l302.exe)
One-electron integrals computed using PRISM.
NBasis= 128 RedAO= T NBF= 128
NBsUse= 128 1.00D-04 NBFU= 128
Leave Link 302 at Mon Dec 8 15:55:47 2003, MaxMem= 6291456 cpu: 0.5
(Enter /usr/local/gauss/g98/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Dec 8 15:55:47 2003, MaxMem= 6291456 cpu: 0.1
(Enter /usr/local/gauss/g98/l401.exe)
Initial guess read from the checkpoint file:
gDCE.chk
Guess basis functions will be translated to current atomic coordinates.
Leave Link 401 at Mon Dec 8 15:55:47 2003, MaxMem= 6291456 cpu: 0.3
(Enter /usr/local/gauss/g98/l502.exe)
IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000
ScaDFX= 0.8000 0.7200 1.0000 0.8100
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
Using DIIS extrapolation.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Integral symmetry usage will be decided dynamically.
IEnd= 62112 IEndB= 62112 NGot= 6291456 MDV= 6251125
LenX= 6251125
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
Petite list used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
E=-0.119925673954578D+04
DIIS: error= 2.68D-01 at cycle 1.
T= 2810. Gap= 0.288 NK=0 IS= 1 IE= 128
NO(<0.9)= 0 NV(>0.1)= 0 25.00e < EF 0.00e >EF Err=5.9D-11
RMSDP=1.14D-03 MaxDP=2.25D-02
Cycle 2 Pass 1 IDiag 1:
RMSU= 1.14D-03 CP: 1.00D+00
E=-0.119930394032806D+04 Delta-E= -0.047200782280
DIIS: error= 5.83D-04 at cycle 2.
Coeff: 0.279D-03-0.100D+01
RMSDP=4.75D-05 MaxDP=1.09D-03
Cycle 3 Pass 1 IDiag 1:
RMSU= 3.26D-05 CP: 1.00D+00 1.03D+00
E=-0.119930394042305D+04 Delta-E= -0.000000094986
DIIS: error= 5.63D-05 at cycle 3.
Coeff: 0.622D-04-0.210D+00-0.790D+00
RMSDP=1.35D-05 MaxDP=2.19D-04
Cycle 4 Pass 1 IDiag 1:
RMSU= 1.21D-05 CP: 1.00D+00 1.03D+00 8.21D-01
E=-0.119930394047208D+04 Delta-E= -0.000000049029
DIIS: error= 4.25D-05 at cycle 4.
Coeff: 0.121D-04-0.377D-01-0.468D+00-0.494D+00
RMSDP=7.11D-06 MaxDP=8.83D-05
Cycle 5 Pass 1 IDiag 1:
RMSU= 2.26D-06 CP: 1.00D+00 1.03D+00 9.10D-01 5.03D-01
E=-0.119930394096740D+04 Delta-E= -0.000000495323
DIIS: error= 9.67D-06 at cycle 5.
Coeff: 0.270D-05-0.791D-02-0.190D+00-0.246D+00-0.556D+00
RMSDP=9.79D-07 MaxDP=1.59D-05
Cycle 6 Pass 1 IDiag 1:
RMSU= 3.26D-07 CP: 1.00D+00 1.03D+00 9.13D-01 5.36D-01 6.40D-01
E=-0.119930394097892D+04 Delta-E= -0.000000011523
DIIS: error= 1.06D-06 at cycle 6.
Coeff: 0.427D-06-0.123D-02-0.421D-01-0.659D-01-0.195D+00-0.696D+00
RMSDP=2.68D-07 MaxDP=5.99D-06
Cycle 7 Pass 1 IDiag 1:
RMSU= 8.68D-08 CP: 1.00D+00 1.03D+00 9.17D-01 5.43D-01 6.11D-01
CP: 5.44D-01
E=-0.119930394097911D+04 Delta-E= -0.000000000184
DIIS: error= 2.13D-07 at cycle 7.
Coeff: 0.452D-07-0.125D-03-0.800D-02-0.151D-01-0.525D-01-0.258D+00
Coeff:-0.666D+00
RMSDP=7.65D-08 MaxDP=1.70D-06
Cycle 8 Pass 1 IDiag 1:
RMSU= 1.06D-08 CP: 1.00D+00 1.03D+00 9.16D-01 5.43D-01 6.33D-01
CP: 6.47D-01 7.21D-01
E=-0.119930394097911D+04 Delta-E= -0.000000000005
DIIS: error= 1.10D-08 at cycle 8.
Coeff:-0.255D-08 0.830D-05-0.113D-04-0.306D-03-0.187D-02-0.194D-01
Coeff:-0.864D-01-0.892D+00
RMSDP=8.30D-09 MaxDP=2.36D-07
SCF Done: E(RB+HF-LYP) = -999.098664690 A.U. after 8 cycles
Convg = 0.8296D-08 -V/T = 2.0026
S**2 = 0.0000
KE= 9.965413414568D+02 PE=-2.770630882864D+03 EE= 5.747856004285D+02
Leave Link 502 at Mon Dec 8 15:58:11 2003, MaxMem= 6291456 cpu: 144.1
(Enter /usr/local/gauss/g98/l801.exe)
Range of M.O.s used for correlation: 1 128
NBasis= 128 NAE= 25 NBE= 25 NFC= 0 NFV= 0
NROrb= 128 NOA= 25 NOB= 25 NVA= 103 NVB= 103
**** Warning!!: The largest alpha MO coefficient is 0.24999739D+02
Leave Link 801 at Mon Dec 8 15:58:11 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l1101.exe)
Using compressed storage.
Will process 8 atoms per pass.
Leave Link 1101 at Mon Dec 8 15:58:12 2003, MaxMem= 6291456 cpu: 0.6
(Enter /usr/local/gauss/g98/l1102.exe)
Use density number 0.
Leave Link 1102 at Mon Dec 8 15:58:12 2003, MaxMem= 6291456 cpu: 0.1
(Enter /usr/local/gauss/g98/l1110.exe)
Forming Gx(P) for the SCF density.
Integral derivatives from FoFDir, PRISM(SPDF).
Do as many integral derivatives as possible in FoFDir.
G2DrvN: MDV= 6291456.
G2DrvN: will do 8 atoms at a time, making 1 passes doing MaxLOS=2.
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
FoFDir used for L=0 through L=2.
Leave Link 1110 at Mon Dec 8 16:04:27 2003, MaxMem= 6291456 cpu: 375.0
(Enter /usr/local/gauss/g98/l1002.exe)
Minotr: Closed-shell wavefunction.
Direct CPHF calculation.
Solving linear equations simultaneously.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
NewPWx=T KeepS1=F KeepF1=F KeepIn=F MapXYZ=F.
MDV= 6291456
Using IRadAn= 2.
Integrals replicated using symmetry in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2.
There are 27 degrees of freedom in the 1st order CPHF.
27 vectors were produced by pass 0.
AX will form 27 AO Fock derivatives at one time.
27 vectors were produced by pass 1.
24 vectors were produced by pass 2.
24 vectors were produced by pass 3.
24 vectors were produced by pass 4.
18 vectors were produced by pass 5.
15 vectors were produced by pass 6.
11 vectors were produced by pass 7.
8 vectors were produced by pass 8.
3 vectors were produced by pass 9.
Inv2: IOpt= 1 Iter= 1 AM= 6.56D-15 Conv= 1.00D-12.
Inverted reduced A of dimension 181 with in-core refinement.
Leave Link 1002 at Mon Dec 8 16:11:11 2003, MaxMem= 6291456 cpu: 404.3
(Enter /usr/local/gauss/g98/l601.exe)
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -101.55023-101.55019 -10.25510 -10.25486 -9.46455
Alpha occ. eigenvalues -- -9.46451 -7.22932 -7.22928 -7.21927 -7.21923
Alpha occ. eigenvalues -- -7.21906 -7.21903 -0.89213 -0.84553 -0.74317
Alpha occ. eigenvalues -- -0.63406 -0.50324 -0.49338 -0.45235 -0.41252
Alpha occ. eigenvalues -- -0.40472 -0.32025 -0.31534 -0.30877 -0.30565
Alpha virt. eigenvalues -- -0.01777 0.00235 0.00408 0.02600 0.03274
Alpha virt. eigenvalues -- 0.03746 0.06987 0.07542 0.08303 0.08736
Alpha virt. eigenvalues -- 0.09092 0.10536 0.10808 0.11496 0.11802
Alpha virt. eigenvalues -- 0.12358 0.16075 0.17856 0.18144 0.19274
Alpha virt. eigenvalues -- 0.21350 0.22198 0.24729 0.37753 0.38351
Alpha virt. eigenvalues -- 0.41352 0.41741 0.42233 0.44844 0.45635
Alpha virt. eigenvalues -- 0.47275 0.47392 0.49495 0.50938 0.57582
Alpha virt. eigenvalues -- 0.60811 0.61453 0.63709 0.66145 0.77875
Alpha virt. eigenvalues -- 0.78323 0.81352 0.81472 0.86455 0.86457
Alpha virt. eigenvalues -- 0.87416 0.90459 0.90768 0.95846 1.00238
Alpha virt. eigenvalues -- 1.01338 1.08460 1.10372 1.14421 1.18843
Alpha virt. eigenvalues -- 1.33511 1.40040 1.52793 1.53625 1.54482
Alpha virt. eigenvalues -- 1.57177 1.63927 1.67938 1.68636 1.73958
Alpha virt. eigenvalues -- 1.91265 1.95473 2.00120 2.05816 2.17257
Alpha virt. eigenvalues -- 2.17346 2.29207 2.29648 2.32142 2.32359
Alpha virt. eigenvalues -- 2.39223 2.40341 2.46585 2.47087 2.52823
Alpha virt. eigenvalues -- 2.53876 2.57221 2.58524 2.69484 2.75756
Alpha virt. eigenvalues -- 3.08926 3.21802 3.23235 3.67486 3.77203
Alpha virt. eigenvalues -- 4.04218 9.69489 9.72385 23.76573 23.77657
Alpha virt. eigenvalues -- 25.84049 25.84409 25.87518 25.89652 26.28491
Alpha virt. eigenvalues -- 26.42478 215.67494 215.70905
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Cl 16.898954 0.122419 -0.098476 0.038378 0.017448 -0.012988
2 C 0.122419 5.585486 0.281871 -0.098604 -0.054095 -0.044074
3 C -0.098476 0.281871 5.585133 0.122638 0.356447 0.414102
4 Cl 0.038378 -0.098604 0.122638 16.899147 -0.037480 -0.060890
5 H 0.017448 -0.054095 0.356447 -0.037480 0.551073 -0.033971
6 H -0.012988 -0.044074 0.414102 -0.060890 -0.033971 0.508865
7 H -0.037478 0.356413 -0.054091 0.017447 -0.000060 -0.003972
8 H -0.060894 0.414158 -0.044139 -0.012995 -0.003969 0.006476
7 8
1 Cl -0.037478 -0.060894
2 C 0.356413 0.414158
3 C -0.054091 -0.044139
4 Cl 0.017447 -0.012995
5 H -0.000060 -0.003969
6 H -0.003972 0.006476
7 H 0.551185 -0.034001
8 H -0.034001 0.508920
Total atomic charges:
1
1 Cl 0.132637
2 C -0.563574
3 C -0.563485
4 Cl 0.132360
5 H 0.204609
6 H 0.226451
7 H 0.204558
8 H 0.226445
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 Cl 0.132637
2 C -0.132572
3 C -0.132425
4 Cl 0.132360
5 H 0.000000
6 H 0.000000
7 H 0.000000
8 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): = 598.2044
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0010 Y= 2.9158 Z= 0.0001 Tot= 2.9158
Quadrupole moment (Debye-Ang):
XX= -43.4642 YY= -35.8833 ZZ= -37.8551
XY= -0.0017 XZ= 0.6099 YZ= 0.0001
Octapole moment (Debye-Ang**2):
XXX= 0.0089 YYY= 1.6125 ZZZ= -0.0010 XYY= -0.0009
XXY= -0.2860 XXZ= 0.0002 XZZ= 0.0008 YZZ= 0.7186
YYZ= 0.0009 XYZ= 1.7119
Hexadecapole moment (Debye-Ang**3):
XXXX= -573.7915 YYYY= -150.5626 ZZZZ= -68.2560 XXXY= -0.0070
XXXZ= -4.4292 YYYX= -0.0044 YYYZ= 0.0026 ZZZX= 1.5789
ZZZY= -0.0015 XXYY= -107.1846 XXZZ= -108.1481 YYZZ= -39.3992
XXYZ= 0.0013 YYXZ= -2.1828 ZZXY= -0.0015
N-N= 2.002052762888D+02 E-N=-2.770630883858D+03 KE= 9.965413414568D+02
Exact polarizability: 55.558 0.077 49.600 -2.056 -0.048 39.483
Approx polarizability: 69.570 0.009 72.803 -5.004 -0.001 54.670
Leave Link 601 at Mon Dec 8 16:11:12 2003, MaxMem= 6291456 cpu: 0.2
(Enter /usr/local/gauss/g98/l701.exe)
Compute integral second derivatives.
... and contract with generalized density number 0.
Use density number 0.
ConvPC: ToCart=T Square=F ASymm=F DoDens=T IPureD=0 IPureF=0.
Transformed matrix in ConvPC:
1 2 3 4 5
1 0.371489D+00
2 0.626609D+00 0.109381D+01
3 -0.126148D+00 -0.355250D+00 0.596149D+00
4 -0.184071D+00 -0.496286D+00 0.793961D+00 0.109134D+01
5 0.362316D-01 0.104750D+00 -0.228255D+00 -0.459580D+00 0.823718D+00
6 0.509231D-01 0.145990D+00 -0.291802D+00 -0.523522D+00 0.754617D+00
7 -0.167225D-02 -0.484092D-02 0.105874D-01 0.161362D-01 -0.228941D-01
8 0.214199D-02 0.619228D-02 -0.134896D-01 -0.208892D-01 0.301611D-01
9 0.681222D-03 0.197294D-02 -0.433488D-02 -0.648225D-02 0.854134D-02
10 -0.440565D-03 -0.124846D-02 0.264803D-02 0.399277D-02 -0.556185D-02
11 0.562726D-03 0.159126D-02 -0.336104D-02 -0.514987D-02 0.732050D-02
12 0.177507D-03 0.502410D-03 -0.107078D-02 -0.158371D-02 0.205707D-02
13 0.132594D-02 0.381158D-02 -0.813343D-02 -0.129529D-01 0.181378D-01
14 -0.169346D-02 -0.486021D-02 0.103264D-01 0.167206D-01 -0.237953D-01
15 -0.524547D-03 -0.150789D-02 0.323519D-02 0.506295D-02 -0.659447D-02
16 0.244002D-02 0.714795D-02 -0.157398D-01 -0.249946D-01 0.355615D-01
17 -0.315841D-02 -0.924217D-02 0.202512D-01 0.327452D-01 -0.472871D-01
18 -0.103053D-02 -0.302055D-02 0.665544D-02 0.104108D-01 -0.136285D-01
19 0.321039D-03 0.914861D-03 -0.270583D-02 -0.523204D-02 0.121350D-01
20 -0.352332D-03 -0.999807D-03 0.306465D-02 0.622374D-02 -0.150148D-01
21 -0.487893D-04 -0.138567D-03 0.677219D-03 0.128461D-02 -0.310176D-02
22 -0.151203D-01 -0.434057D-01 0.808349D-01 0.132599D+00 -0.141331D+00
23 0.343089D-02 0.986276D-02 -0.184806D-01 -0.305231D-01 0.334378D-01
24 -0.435766D-02 -0.125304D-01 0.235069D-01 0.388043D-01 -0.425278D-01
25 -0.159819D-02 -0.459787D-02 0.863573D-02 0.142386D-01 -0.156548D-01
26 0.471821D-04 0.134732D-03 -0.267649D-03 -0.568982D-03 0.101136D-02
27 0.166632D-03 0.475363D-03 -0.922899D-03 -0.202368D-02 0.335014D-02
28 -0.213814D-03 -0.610095D-03 0.119055D-02 0.259266D-02 -0.436151D-02
29 -0.460172D-03 -0.131447D-02 0.257623D-02 0.551458D-02 -0.917395D-02
30 -0.135127D-03 -0.385784D-03 0.750876D-03 0.163369D-02 -0.271514D-02
31 0.183294D-03 0.523961D-03 -0.102797D-02 -0.219905D-02 0.360971D-02
32 -0.130877D-05 0.278006D-04 -0.343449D-03 0.000000D+00 0.784048D-03
33 0.516710D-04 0.204380D-03 -0.882011D-03 -0.534628D-03 0.212494D-02
34 0.722859D-03 0.202892D-02 -0.382555D-02 -0.836895D-02 0.138516D-01
35 -0.110810D-02 -0.311727D-02 0.596107D-02 0.130238D-01 -0.229113D-01
36 -0.472329D-03 -0.133212D-02 0.257931D-02 0.561084D-02 -0.103615D-01
37 -0.529816D-03 -0.166085D-02 0.468605D-02 0.562973D-02 -0.130976D-01
38 0.145347D-02 0.408818D-02 -0.762736D-02 -0.159081D-01 0.247644D-01
39 -0.248003D-02 -0.701391D-02 0.132264D-01 0.268387D-01 -0.423641D-01
40 -0.111203D-02 -0.315662D-02 0.599500D-02 0.119479D-01 -0.191213D-01
41 -0.530231D-02 -0.154166D-01 0.315900D-01 0.520767D-01 -0.716248D-01
42 -0.131647D-02 -0.384072D-02 0.778136D-02 0.119130D-01 -0.135075D-01
43 0.153517D-02 0.449562D-02 -0.920889D-02 -0.134181D-01 0.131739D-01
44 0.317423D-03 0.947178D-03 -0.205015D-02 -0.233060D-02 0.497372D-03
45 0.595694D-02 0.170766D-01 -0.314839D-01 -0.515569D-01 0.519720D-01
46 0.570244D-02 0.163869D-01 -0.309821D-01 -0.514089D-01 0.584523D-01
47 -0.428915D-02 -0.123231D-01 0.232611D-01 0.384599D-01 -0.431523D-01
48 -0.389777D-03 -0.111373D-02 0.205872D-02 0.335332D-02 -0.338026D-02
49 0.123623D-03 0.354362D-03 -0.692533D-03 -0.125189D-02 0.183129D-02
50 0.443043D-03 0.126268D-02 -0.246381D-02 -0.458909D-02 0.672798D-02
51 -0.566666D-03 -0.161705D-02 0.315634D-02 0.584097D-02 -0.855928D-02
52 -0.103481D-02 -0.295127D-02 0.576621D-02 0.106659D-01 -0.155753D-01
53 -0.294856D-03 -0.839005D-03 0.164260D-02 0.307735D-02 -0.453171D-02
54 0.451383D-03 0.128732D-02 -0.250020D-02 -0.462687D-02 0.667772D-02
55 0.139426D-03 0.405413D-03 -0.857117D-03 -0.145420D-02 0.243191D-02
56 0.203474D-03 0.585043D-03 -0.121706D-02 -0.221961D-02 0.383512D-02
57 -0.613900D-03 -0.176546D-02 0.361156D-02 0.670948D-02 -0.109542D-01
58 0.497523D-03 0.143730D-02 -0.300912D-02 -0.539792D-02 0.864542D-02
59 0.133709D-03 0.381896D-03 -0.792651D-03 -0.173012D-02 0.354673D-02
60 -0.417165D-03 -0.118762D-02 0.248160D-02 0.519244D-02 -0.986402D-02
61 -0.518626D-03 -0.148691D-02 0.320557D-02 0.636460D-02 -0.121979D-01
62 0.594437D-03 0.171569D-02 -0.370520D-02 -0.682859D-02 0.118461D-01
63 0.451672D-03 0.129917D-02 -0.254147D-02 -0.475340D-02 0.738730D-02
64 -0.639790D-03 -0.181891D-02 0.318396D-02 0.564996D-02 -0.600184D-02
65 -0.295719D-03 -0.834955D-03 0.155087D-02 0.327173D-02 -0.563134D-02
66 0.570351D-03 0.164778D-02 -0.331369D-02 -0.581388D-02 0.866644D-02
67 0.246790D-03 0.710363D-03 -0.150749D-02 -0.313941D-02 0.640965D-02
68 0.109269D-01 0.313753D-01 -0.593349D-01 -0.986698D-01 0.113493D+00
69 0.137968D-02 0.397090D-02 -0.762816D-02 -0.128202D-01 0.156124D-01
70 -0.828140D-04 -0.222186D-03 0.321060D-03 0.606861D-03 -0.403740D-03
71 0.220144D-02 0.632306D-02 -0.120366D-01 -0.201014D-01 0.237479D-01
72 0.102704D-03 0.291417D-03 -0.521905D-03 -0.102340D-02 0.140383D-02
73 0.148952D-04 0.445679D-04 -0.119072D-03 -0.234825D-03 0.541500D-03
74 -0.117599D-03 -0.335985D-03 0.640977D-03 0.125822D-02 -0.194533D-02
75 -0.632763D-04 -0.178082D-03 0.356568D-03 0.853843D-03 -0.173389D-02
76 0.243886D-04 0.701087D-04 -0.980838D-04 -0.834734D-04 -0.387983D-03
77 -0.361612D-04 -0.102783D-03 0.154625D-03 0.268429D-03 -0.178347D-03
78 -0.767927D-05 -0.213548D-04 0.356249D-04 0.110728D-03 -0.263867D-03
79 -0.213547D-04 -0.582308D-04 0.942610D-04 0.310941D-03 -0.753922D-03
80 0.356243D-04 0.942598D-04 -0.145565D-03 -0.552534D-03 0.141918D-02
81 0.110728D-03 0.310943D-03 -0.552550D-03 -0.139664D-02 0.286651D-02
82 -0.263832D-03 -0.753824D-03 0.141902D-02 0.286615D-02 -0.483336D-02
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84 0.351249D-03 0.101699D-02 -0.209061D-02 -0.384879D-02 0.655797D-02
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129 -0.143747D-01 -0.237075D-01 -0.150836D-01 0.129887D-02 0.192088D-02
130 0.232002D-02 0.317972D-02 0.935163D-03 -0.466861D-05 -0.272125D-03
131 0.319477D-02 0.434775D-02 0.161777D-02 -0.224398D-03 -0.152283D-03
132 -0.879054D-03 -0.569493D-03 0.265762D-02 0.233207D-03 0.394237D-03
126 127 128 129 130
126 0.292970D-03
127 0.413653D-02 0.817729D-01
128 0.561013D-02 0.107634D+00 0.146178D+00
129 0.156071D-02 0.284183D-01 0.460971D-01 0.334033D-01
130 0.140205D-03 0.831010D-03 0.955110D-03 -0.468963D-03 0.249392D-03
131 0.148120D-03 0.109861D-02 0.158354D-02 0.523950D-03 0.430564D-04
132 -0.387611D-03 -0.796669D-02 -0.103610D-01 -0.162780D-02 -0.113316D-03
131 132
131 0.218880D-03
132 -0.103187D-03 0.106025D-02
ConvPC: ToCart=T Square=F ASymm=F DoDens=T IPureD=0 IPureF=0.
Transformed matrix in ConvPC:
1 2 3 4 5
1 0.346930D+02
2 0.554402D+02 0.889327D+02
3 0.929197D-01 -0.112621D+01 0.481112D+01
4 -0.176453D+01 -0.437859D+01 0.588756D+01 0.733804D+01
5 0.291559D-01 -0.515957D-01 0.328322D+00 0.252721D+00 0.716214D+00
6 -0.131940D-02 0.106064D+00 -0.444707D+00 -0.670498D+00 0.562885D+00
7 -0.401107D-02 -0.473281D-02 -0.481861D-02 -0.943509D-02 -0.244126D-02
8 0.530347D-02 0.625252D-02 0.643545D-02 0.124740D-01 0.349897D-02
9 0.175217D-02 0.208044D-02 0.205459D-02 0.408780D-02 0.891963D-03
10 -0.304027D-02 -0.449655D-02 -0.980235D-03 -0.207025D-02 -0.477232D-03
11 0.404302D-02 0.595529D-02 0.140890D-02 0.285337D-02 0.715869D-03
12 0.133637D-02 0.195919D-02 0.497422D-03 0.998163D-03 0.161896D-03
13 0.409213D-02 0.735208D-02 -0.336978D-02 -0.423352D-02 0.100912D-02
14 -0.546110D-02 -0.969767D-02 0.402261D-02 0.514934D-02 -0.140371D-02
15 -0.180053D-02 -0.314079D-02 0.111780D-02 0.140214D-02 -0.262907D-03
16 -0.165390D-02 -0.206964D-02 -0.283983D-02 -0.264207D-02 0.140007D-02
17 0.232136D-02 0.293659D-02 0.374618D-02 0.368409D-02 -0.218985D-02
18 0.758798D-03 0.850583D-03 0.168578D-02 0.179926D-02 -0.789191D-03
19 0.725073D-02 0.503319D-02 0.243726D-01 0.290942D-01 0.482826D-02
20 -0.899889D-02 -0.604112D-02 -0.311347D-01 -0.374831D-01 -0.456941D-02
21 -0.323196D-02 -0.206667D-02 -0.115674D-01 -0.139859D-01 -0.134233D-02
22 0.451297D-01 -0.187545D-01 0.350494D+00 0.455002D+00 -0.103873D+00
23 -0.108454D-01 0.255906D-02 -0.768170D-01 -0.999782D-01 0.243083D-01
24 0.138828D-01 -0.296074D-02 0.971369D-01 0.126470D+00 -0.310028D-01
25 0.522720D-02 -0.867060D-03 0.355968D-01 0.462554D-01 -0.110049D-01
26 -0.176512D-04 -0.112440D-04 -0.117703D-03 -0.371781D-03 0.101765D-02
27 -0.224543D-03 -0.222517D-03 -0.787064D-03 -0.212053D-02 0.501475D-02
28 0.242194D-03 0.233761D-03 0.904766D-03 0.249231D-02 -0.603240D-02
29 0.516091D-03 0.459518D-03 0.204996D-02 0.532941D-02 -0.123123D-01
30 0.188545D-03 0.183991D-03 0.651267D-03 0.168338D-02 -0.384946D-02
31 -0.236052D-03 -0.234488D-03 -0.816689D-03 -0.216119D-02 0.506222D-02
32 -0.492718D-03 -0.160102D-02 0.368616D-02 0.625654D-02 -0.110531D-01
33 -0.118172D-02 -0.299230D-02 0.498532D-02 0.943108D-02 -0.158079D-01
34 0.150795D-02 0.324571D-02 -0.426577D-02 -0.998367D-02 0.203687D-01
35 -0.226816D-02 -0.449268D-02 0.474279D-02 0.121770D-01 -0.276425D-01
36 -0.896161D-03 -0.167596D-02 0.145245D-02 0.409203D-02 -0.102125D-01
37 0.143357D-02 0.537817D-02 -0.131896D-01 -0.259323D-01 0.339885D-01
38 0.204644D-02 0.657021D-02 -0.143926D-01 -0.259125D-01 0.350892D-01
39 -0.121987D-02 -0.817952D-02 0.262387D-01 0.437398D-01 -0.496550D-01
40 0.145321D-03 -0.274063D-02 0.122633D-01 0.194113D-01 -0.189865D-01
41 0.124349D-01 0.505584D-02 0.576195D-01 0.721405D-01 -0.145874D-01
42 0.450972D-02 0.172064D-02 0.209178D-01 0.252119D-01 0.767707D-03
43 -0.569397D-02 -0.248071D-02 -0.251973D-01 -0.299001D-01 -0.303753D-02
44 -0.161186D-02 -0.102680D-02 -0.578887D-02 -0.617219D-02 -0.370188D-02
45 -0.178952D-01 0.899770D-02 -0.145174D+00 -0.189671D+00 0.466874D-01
46 -0.153723D-01 0.606266D-02 -0.118500D+00 -0.154781D+00 0.402679D-01
47 0.115229D-01 -0.497082D-02 0.904325D-01 0.117993D+00 -0.299782D-01
48 0.751446D-03 -0.114804D-02 0.908436D-02 0.119109D-01 -0.304893D-02
49 -0.128149D-03 0.175193D-03 -0.150713D-02 -0.211190D-02 0.117304D-02
50 0.147081D-03 0.130962D-02 -0.442418D-02 -0.682742D-02 0.610784D-02
51 -0.189316D-04 -0.148482D-02 0.593131D-02 0.893931D-02 -0.728087D-02
52 -0.248446D-03 -0.296713D-02 0.105341D-01 0.160698D-01 -0.137436D-01
53 -0.262730D-03 -0.104176D-02 0.260773D-02 0.419183D-02 -0.432251D-02
54 -0.102484D-04 0.121559D-02 -0.502121D-02 -0.757408D-02 0.616027D-02
55 -0.114581D-05 0.170483D-03 -0.101626D-02 0.736494D-04 -0.222150D-03
56 0.303124D-03 0.584938D-03 -0.762180D-03 -0.115962D-03 0.121816D-02
57 0.486932D-04 -0.550764D-03 0.272369D-02 0.428545D-02 -0.515874D-02
58 -0.163753D-04 0.280190D-03 -0.135387D-02 -0.207795D-02 0.247168D-02
59 0.180820D-03 0.796550D-04 0.809865D-03 0.911482D-03 0.240276D-03
60 -0.121995D-02 -0.114116D-02 -0.259542D-02 -0.161007D-02 -0.820988D-02
61 -0.144397D-02 -0.112117D-02 -0.417702D-02 -0.443131D-02 -0.453134D-02
62 0.920628D-03 0.774636D-03 0.238807D-02 0.246837D-02 0.305623D-02
63 -0.991787D-03 -0.208721D-03 -0.528629D-02 -0.699023D-02 0.196351D-02
64 0.202325D-02 -0.130505D-02 0.176481D-01 0.236488D-01 -0.858025D-02
65 -0.235023D-04 -0.864933D-03 0.335013D-02 0.503718D-02 -0.425862D-02
66 -0.101901D-02 -0.102521D-03 -0.595444D-02 -0.770039D-02 0.233123D-02
67 0.137686D-03 -0.201860D-03 0.155631D-02 0.170129D-02 0.119415D-02
68 -0.269795D-01 0.147293D-01 -0.223832D+00 -0.292439D+00 0.763929D-01
69 -0.347135D-02 0.952490D-03 -0.252372D-01 -0.331593D-01 0.987268D-02
70 -0.515940D-03 -0.157013D-02 0.291930D-02 0.409348D-02 -0.182422D-02
71 -0.504008D-02 0.296948D-02 -0.427202D-01 -0.559678D-01 0.154368D-01
72 -0.237060D-03 0.153779D-03 -0.210502D-02 -0.302353D-02 0.178285D-02
73 0.380738D-04 -0.108867D-03 0.645345D-03 0.860969D-03 -0.162771D-03
74 0.198986D-03 -0.449116D-04 0.145968D-02 0.216256D-02 -0.162008D-02
75 -0.198253D-03 -0.171299D-03 -0.455518D-03 -0.154882D-03 -0.183219D-02
76 -0.295381D-03 -0.139442D-04 -0.174356D-02 -0.223190D-02 0.208287D-03
77 0.309905D-03 0.399706D-04 0.174574D-02 0.228072D-02 -0.528006D-03
78 0.424296D-05 -0.419865D-04 0.201816D-03 -0.224228D-03 0.634957D-03
79 -0.419830D-04 -0.141583D-03 0.279660D-03 -0.109460D-03 0.105002D-03
80 0.201802D-03 0.279646D-03 0.270450D-03 -0.843076D-03 0.360083D-02
81 -0.224200D-03 -0.109452D-03 -0.842911D-03 -0.259933D-02 0.514515D-02
82 0.634847D-03 0.105033D-03 0.360005D-02 0.514402D-02 -0.347227D-02
83 -0.159482D-02 -0.108615D-02 -0.553275D-02 -0.620825D-02 -0.227003D-02
84 -0.569580D-03 -0.442418D-03 -0.195103D-02 -0.271448D-02 0.247850D-02
85 -0.179069D-03 -0.235582D-03 -0.194934D-03 -0.106347D-03 -0.689465D-03
86 0.996048D-04 0.114789D-03 0.164081D-03 0.241418D-03 -0.424569D-03
87 -0.581965D-03 -0.672432D-03 -0.102222D-02 -0.131398D-02 0.614522D-03
88 -0.150956D-03 -0.200684D-03 -0.154939D-03 -0.154408D-03 -0.164348D-03
89 0.868569D-04 0.106861D-03 0.120795D-03 0.156181D-03 -0.110424D-03
90 0.801132D-03 0.473268D-03 0.319060D-02 0.433974D-02 -0.222291D-02
91 0.247292D-03 0.265139D-03 0.498909D-03 0.500579D-03 0.530079D-03
92 -0.145147D-03 -0.120970D-03 -0.416553D-03 -0.580509D-03 0.392143D-03
93 -0.130734D-02 -0.110075D-02 -0.354729D-02 -0.370913D-02 -0.345000D-02
94 -0.349224D-03 -0.216408D-03 -0.130463D-02 -0.189075D-02 0.145580D-02
95 0.245202D-03 0.126076D-03 0.103953D-02 0.118853D-02 0.517983D-03
96 -0.471780D-03 -0.496667D-03 -0.937664D-03 -0.885838D-03 -0.118618D-02
97 -0.365389D-03 -0.588173D-04 -0.200398D-02 -0.260417D-02 0.788405D-03
98 -0.406181D-05 -0.899890D-04 0.352305D-03 0.453303D-03 -0.757222D-05
99 0.373996D-02 -0.550335D-02 0.443876D-01 0.581487D-01 -0.149052D-01
100 0.292309D-03 -0.645850D-03 0.432274D-02 0.567991D-02 -0.157317D-02
101 0.141030D-02 -0.147822D-02 0.144031D-01 0.187528D-01 -0.441246D-02
102 0.324114D-03 -0.550861D-04 0.224271D-02 0.298449D-02 -0.112961D-02
103 -0.206915D-03 -0.102256D-03 -0.856002D-03 -0.105286D-02 -0.867346D-04
104 0.961416D-04 0.845281D-04 0.240373D-03 0.229151D-03 0.367331D-03
105 0.110774D-03 0.177276D-04 0.615629D-03 0.823711D-03 -0.280597D-03
106 -0.142510D-03 -0.198011D-03 -0.633413D-04 0.839296D-04 -0.780921D-03
107 0.327499D-04 0.222378D-04 0.105966D-03 0.942498D-04 0.178516D-03
108 0.672584D-04 0.544003D-04 0.196924D-03 0.219330D-03 0.106180D-03
109 0.160737D-03 0.519533D-03 -0.122290D-02 -0.214853D-02 0.336773D-02
110 -0.486783D-03 0.121896D-02 -0.807901D-02 -0.116574D-01 0.820202D-02
111 0.315834D-02 0.271647D-04 0.191031D-01 0.236966D-01 -0.810703D-03
112 0.153156D-04 0.946820D-04 -0.279936D-03 -0.398922D-03 0.208242D-03
113 0.282771D-03 -0.893373D-05 0.177865D-02 0.230606D-02 -0.522972D-03
114 0.109189D-03 0.266829D-04 0.565115D-03 0.706836D-03 -0.568923D-04
115 0.188990D-03 -0.222282D-03 0.215463D-02 0.333803D-02 -0.331955D-02
116 -0.257206D-02 -0.126045D-02 -0.107271D-01 -0.127779D-01 -0.197899D-02
117 0.125533D-02 -0.129797D-02 0.128005D-01 0.170249D-01 -0.529811D-02
118 -0.170029D-03 -0.495994D-04 -0.846825D-03 -0.106167D-02 0.836892D-04
119 0.201417D-03 0.545776D-04 0.102164D-02 0.129067D-02 -0.151929D-03
120 -0.717768D-03 -0.392091D-03 -0.287126D-02 -0.357712D-02 0.169210D-03
121 -0.819380D-04 -0.379076D-03 0.124886D-02 0.225504D-02 -0.481648D-02
122 -0.346576D-02 -0.175366D-02 -0.141851D-01 -0.171388D-01 -0.285490D-02
123 0.123502D-02 -0.187267D-02 0.150971D-01 0.209044D-01 -0.986651D-02
124 0.212776D-03 -0.866792D-04 0.161644D-02 0.200558D-02 0.489602D-04
125 0.781053D-03 0.105915D-03 0.446513D-02 0.612684D-02 -0.259412D-02
126 -0.145407D-03 0.226702D-04 -0.968849D-03 -0.120587D-02 0.000000D+00
127 -0.356822D-04 -0.360174D-03 0.146599D-02 0.254732D-02 -0.494436D-02
128 -0.381265D-02 -0.185508D-02 -0.159499D-01 -0.194597D-01 -0.212143D-02
129 0.117173D-02 -0.193768D-02 0.149154D-01 0.205520D-01 -0.925172D-02
130 -0.326437D-03 -0.925752D-04 -0.169188D-02 -0.237128D-02 0.123815D-02
131 0.130775D-03 0.106438D-03 0.443284D-03 0.780102D-03 -0.107614D-02
132 0.849935D-03 0.827573D-04 0.495039D-02 0.663491D-02 -0.218095D-02
6 7 8 9 10
6 0.560556D+00
7 -0.229666D-01 0.220672D+02
8 0.297667D-01 -0.373060D-02 0.220685D+02
9 0.105818D-01 -0.111943D-02 0.147905D-02 0.220646D+02
10 -0.576377D-02 0.596410D+01 -0.210598D-02 -0.677065D-03 0.161196D+01
11 0.743763D-02 -0.209872D-02 0.596493D+01 0.874404D-03 -0.856596D-03
12 0.262582D-02 -0.670298D-03 0.870168D-03 0.596268D+01 -0.279618D-03
13 0.135251D-01 0.877407D+00 -0.103507D-01 -0.349598D-02 0.238579D+00
14 -0.180314D-01 -0.104234D-01 0.881841D+00 0.475722D-02 -0.269823D-02
15 -0.640673D-02 -0.354666D-02 0.479212D-02 0.870977D+00 -0.912341D-03
16 0.266676D-01 -0.135729D+00 -0.740863D-02 -0.279246D-02 -0.337797D-01
17 -0.361539D-01 -0.688051D-02 -0.132463D+00 0.307328D-02 -0.147008D-02
18 -0.135558D-01 -0.254778D-02 0.291206D-02 -0.140506D+00 -0.539805D-03
19 0.783704D-02 -0.677994D-01 -0.223795D-01 -0.926718D-02 -0.166896D-01
20 -0.102127D-01 -0.217461D-01 -0.559770D-01 0.105605D-01 -0.533206D-02
21 -0.413034D-02 -0.768292D-02 0.955655D-02 -0.801508D-01 -0.188551D-02
22 -0.121363D+00 -0.114623D-02 0.377325D-01 0.321666D-01 -0.173521D-03
23 0.282517D-01 0.883918D-02 -0.339983D-02 -0.413933D-02 0.220042D-02
24 -0.359966D-01 0.309096D-02 0.144303D-01 0.473843D-02 0.808153D-03
25 -0.130198D-01 0.986082D-03 0.268973D-03 0.115000D-01 0.265057D-03
26 0.574803D-03 -0.212130D-02 -0.185652D-02 -0.587831D-03 -0.641974D-03
27 0.251165D-02 0.254360D-02 0.165410D-02 -0.123210D-02 0.684429D-03
28 -0.308645D-02 -0.422300D-03 0.202426D-03 0.181993D-02 -0.424550D-04
29 -0.653329D-02 -0.336603D-03 0.152359D-02 0.121209D-02 0.567787D-04
30 -0.197609D-02 -0.153276D-03 0.129648D-02 -0.174455D-02 0.671968D-05
31 0.271978D-02 0.111759D-02 -0.694535D-03 0.212764D-02 0.272880D-03
32 0.156191D-01 -0.659614D-02 0.769659D-02 0.250328D-02 -0.118482D-02
33 0.118453D-01 -0.107902D-01 0.129996D-01 0.441212D-02 -0.232152D-02
34 0.104384D-01 0.943802D-02 -0.171362D-01 -0.599700D-02 0.234062D-02
35 -0.134530D-01 -0.175825D-01 0.179764D-01 0.746020D-02 -0.435038D-02
36 -0.477918D-02 -0.638521D-02 0.756350D-02 -0.132126D-02 -0.158292D-02
37 0.310326D-02 0.287071D-01 -0.363995D-01 -0.134413D-01 0.719951D-02
38 0.188447D-01 0.192366D-01 -0.338473D-01 -0.109029D-01 0.483604D-02
39 -0.270986D-01 -0.356849D-01 0.354870D-01 0.155480D-01 -0.893797D-02
40 -0.105375D-01 -0.120469D-01 0.162521D-01 -0.282587D-02 -0.301350D-02
41 -0.477168D-01 0.462178D-01 -0.515558D-01 -0.132206D-01 0.117773D-01
42 -0.111150D-01 -0.302342D-03 -0.294391D-01 -0.106404D-01 -0.653617D-04
43 0.145179D-01 -0.292589D-01 0.209219D-01 0.189953D-01 -0.738384D-02
44 0.423949D-02 -0.118984D-01 0.205834D-01 -0.164206D-01 -0.301913D-02
45 0.495313D-01 -0.219704D-01 -0.215847D-01 -0.238000D-01 -0.580810D-02
46 0.478105D-01 -0.171026D-02 -0.105670D-01 -0.669052D-02 -0.406340D-03
47 -0.358855D-01 0.606164D-02 0.334641D-02 0.132217D-01 0.156934D-02
48 -0.330416D-02 0.700325D-02 0.457853D-02 -0.158069D-02 0.178736D-02
49 0.101598D-02 -0.328317D-02 -0.338972D-02 -0.598940D-03 -0.804335D-03
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109 -0.362294D-03 0.538865D-03 -0.250856D-02 0.393874D-02 -0.143018D-02
110 0.981208D-04 0.130878D-02 -0.308826D-02 0.466606D-02 -0.157780D-02
111 0.528614D-02 -0.190633D-03 -0.536192D-03 0.549194D-04 0.481273D-03
112 0.107540D-04 0.132206D-03 -0.460988D-04 0.135152D-03 -0.890528D-04
113 0.916040D-03 -0.369400D-03 0.146498D-03 -0.505309D-03 0.358811D-03
114 0.139506D-03 -0.713868D-05 0.104058D-03 -0.353995D-04 -0.686584D-04
115 -0.275194D-02 0.615803D-03 -0.111720D-03 -0.101195D-02 0.112367D-02
116 -0.421740D-02 0.600687D-05 -0.387617D-03 -0.118329D-02 0.157091D-02
117 0.219552D-02 -0.308866D-02 -0.381601D-04 -0.119012D-02 0.122828D-02
118 0.395344D-03 -0.145991D-03 0.123731D-03 -0.215658D-03 0.919270D-04
119 0.277797D-03 -0.983471D-04 -0.115575D-03 0.365443D-04 0.790311D-04
120 -0.100060D-02 0.322539D-03 0.111615D-04 0.135590D-03 -0.146752D-03
121 0.117386D-02 -0.462755D-03 -0.516762D-03 0.128066D-03 0.388696D-03
122 0.912772D-03 -0.648412D-03 -0.459301D-03 0.248127D-03 0.211174D-03
123 0.200078D-02 -0.110147D-02 0.143627D-03 0.910938D-04 -0.234721D-03
124 -0.302643D-04 -0.254378D-04 -0.567864D-04 0.175502D-04 0.392361D-04
125 0.157482D-03 -0.636734D-04 -0.138915D-04 0.108993D-04 0.299217D-05
126 -0.125821D-03 -0.191616D-04 -0.666823D-04 0.396491D-04 0.270332D-04
127 -0.160819D-02 0.105689D-03 0.357962D-04 -0.367817D-03 0.332020D-03
128 -0.304946D-02 0.178602D-03 -0.254923D-03 -0.266172D-03 0.521095D-03
129 0.110091D-02 -0.800330D-03 -0.370671D-03 -0.468776D-03 0.839446D-03
130 -0.677829D-04 0.102032D-04 -0.890950D-04 0.383060D-04 0.507890D-04
131 0.116977D-03 -0.531733D-04 -0.345970D-04 0.180807D-04 0.165163D-04
132 0.452355D-03 -0.129902D-03 -0.604810D-04 -0.246671D-05 0.629477D-04
106 107 108 109 110
106 0.191665D-02
107 -0.564494D-03 0.426866D-03
108 -0.656006D-03 0.481511D-03 0.623967D-03
109 0.752697D-03 0.679494D-03 -0.337346D-03 0.410422D-01
110 0.488637D-03 0.865900D-03 -0.378108D-03 0.532596D-01 0.710563D-01
111 -0.201352D-02 0.965146D-03 0.980592D-03 0.129640D-01 0.201033D-01
112 0.759197D-04 0.342870D-04 0.134088D-04 0.261093D-02 0.348780D-02
113 -0.576457D-03 0.138747D-03 0.259849D-03 -0.367033D-02 -0.477081D-02
114 0.143291D-04 0.110121D-03 0.153657D-03 -0.899581D-03 -0.121610D-02
115 0.804196D-03 -0.256395D-02 -0.281625D-02 0.115951D-02 0.639325D-03
116 0.716010D-03 -0.298358D-02 -0.332765D-02 0.104125D-02 -0.162683D-03
117 -0.155867D-02 0.288633D-03 0.551284D-03 -0.629623D-02 -0.100029D-01
118 -0.195887D-03 0.114672D-03 0.191918D-03 -0.115828D-02 -0.155735D-02
119 -0.193640D-03 0.696622D-04 0.487717D-04 0.155910D-02 0.208473D-02
120 0.514804D-03 -0.344072D-03 -0.401963D-03 0.141144D-02 0.176790D-02
121 -0.603576D-03 -0.230055D-03 -0.204637D-03 -0.128057D-02 -0.257739D-02
122 -0.305899D-03 -0.442840D-03 -0.380793D-03 -0.257763D-02 -0.429757D-02
123 0.133016D-03 -0.175795D-03 0.219284D-05 -0.210471D-02 -0.289404D-02
124 -0.382436D-04 -0.311140D-04 -0.582259D-04 -0.175635D-03 -0.110416D-03
125 -0.492183D-05 0.218797D-04 0.205377D-04 0.718976D-04 -0.156892D-05
126 -0.160636D-04 0.383231D-05 -0.318991D-04 0.829091D-04 0.755562D-04
127 0.223927D-04 0.396522D-03 0.810348D-04 -0.108991D-02 -0.206238D-02
128 0.581295D-04 0.351025D-03 -0.129969D-03 -0.157989D-02 -0.308906D-02
129 -0.991485D-03 0.146602D-03 0.121710D-03 -0.192072D-02 -0.291925D-02
130 -0.690746D-04 -0.380268D-04 -0.792606D-04 0.489542D-04 0.178331D-03
131 -0.194540D-04 0.689861D-05 0.638371D-05 0.716231D-04 -0.166302D-04
132 -0.124807D-03 -0.487572D-04 -0.268828D-04 -0.101083D-03 -0.122490D-03
111 112 113 114 115
111 0.158773D-01
112 0.496507D-03 0.310022D-03
113 -0.109860D-03 -0.322309D-03 0.574521D-03
114 0.705852D-04 -0.726192D-04 0.128694D-03 0.148234D-03
115 -0.829905D-02 0.708258D-03 -0.104516D-02 -0.206244D-02 0.409061D-01
116 -0.126581D-01 0.836861D-03 -0.133718D-02 -0.276434D-02 0.523588D-01
117 -0.394126D-02 -0.688346D-03 0.115278D-02 -0.450405D-03 0.960379D-02
118 -0.210530D-03 -0.256752D-04 0.167776D-03 0.769272D-04 -0.555172D-03
119 0.604039D-03 0.124751D-03 -0.102238D-03 -0.744775D-04 0.612961D-03
120 -0.143854D-02 0.283039D-03 -0.452073D-03 -0.253370D-03 0.450164D-02
121 -0.210321D-02 0.175720D-03 0.717653D-04 -0.829643D-04 -0.108946D-02
122 -0.289354D-02 0.110540D-03 -0.180028D-05 -0.756747D-04 -0.206208D-02
123 0.218164D-02 -0.429863D-03 0.340380D-03 0.164988D-03 -0.349309D-02
124 0.429855D-03 -0.123464D-03 0.754291D-04 -0.261281D-04 0.145458D-03
125 0.340750D-03 -0.754507D-04 0.681063D-04 0.182241D-04 -0.655231D-04
126 -0.165005D-03 -0.261746D-04 -0.182069D-04 -0.225256D-04 0.117641D-04
127 -0.349414D-02 -0.145201D-03 -0.657921D-04 -0.116437D-04 0.107530D-02
128 -0.608327D-02 -0.246819D-03 -0.166172D-03 -0.204074D-03 0.353802D-02
129 -0.378078D-03 -0.411323D-03 0.551432D-03 -0.252511D-03 0.429033D-02
130 0.168945D-03 -0.473884D-04 0.154104D-05 -0.392118D-04 0.100094D-03
131 -0.143758D-03 0.116525D-04 -0.650605D-05 0.000000D+00 -0.119562D-03
132 0.705914D-03 -0.909911D-04 0.119181D-03 -0.137122D-04 0.135858D-03
116 117 118 119 120
116 0.689926D-01
117 0.149353D-01 0.121423D-01
118 -0.715443D-03 0.253060D-03 0.121472D-03
119 0.859075D-03 0.152882D-03 -0.238260D-04 0.103675D-03
120 0.586908D-02 0.735903D-04 -0.109657D-03 0.873783D-04 0.794439D-03
121 -0.157927D-02 -0.191815D-02 -0.490329D-04 0.716770D-04 0.101124D-03
122 -0.308844D-02 -0.291752D-02 -0.178379D-03 -0.165603D-04 0.122641D-03
123 -0.608217D-02 -0.381940D-03 -0.169257D-03 -0.143750D-03 -0.705487D-03
124 0.247020D-03 0.411135D-03 -0.474441D-04 -0.116211D-04 -0.909247D-04
125 -0.165879D-03 0.551184D-03 -0.156279D-05 -0.647751D-05 -0.119156D-03
126 0.204256D-03 0.253008D-03 -0.392196D-04 0.000000D+00 -0.137649D-04
127 0.353750D-02 0.429084D-02 -0.999919D-04 -0.119486D-03 -0.136327D-03
128 0.832838D-02 0.705637D-02 -0.187950D-03 -0.126460D-03 0.113142D-03
129 0.705619D-02 0.689283D-02 0.767781D-04 0.956371D-04 -0.218997D-03
130 0.188119D-03 -0.766237D-04 -0.587757D-04 0.381113D-05 -0.152789D-04
131 -0.126541D-03 0.955577D-04 -0.378837D-05 0.527152D-05 -0.133616D-04
132 -0.113514D-03 0.218964D-03 -0.153278D-04 0.133847D-04 -0.109560D-03
121 122 123 124 125
121 0.410365D-01
122 0.532547D-01 0.710524D-01
123 0.129703D-01 0.201119D-01 0.158871D-01
124 -0.261007D-02 -0.348656D-02 -0.496086D-03 0.309922D-03
125 -0.367041D-02 -0.477120D-02 -0.109830D-03 0.322309D-03 0.574764D-03
126 0.896611D-03 0.121210D-02 -0.712600D-04 -0.723687D-04 -0.128385D-03
127 0.116535D-02 0.644736D-03 -0.830342D-02 -0.709135D-03 -0.104678D-02
128 0.104705D-02 -0.157847D-03 -0.126654D-01 -0.837952D-03 -0.133950D-02
129 -0.629874D-02 -0.100078D-01 -0.394520D-02 0.688099D-03 0.115277D-02
130 0.115871D-02 0.155804D-02 0.210388D-03 -0.257566D-04 -0.167960D-03
131 0.155916D-02 0.208478D-02 0.604209D-03 -0.124763D-03 -0.102292D-03
132 -0.141172D-02 -0.176838D-02 0.143882D-02 0.283112D-03 0.452352D-03
126 127 128 129 130
126 0.148052D-03
127 0.206181D-02 0.409022D-01
128 0.276360D-02 0.523547D-01 0.689883D-01
129 0.451265D-03 0.960585D-02 0.149376D-01 0.121489D-01
130 0.768845D-04 0.556290D-03 0.717016D-03 -0.253171D-03 0.121528D-03
131 0.743574D-04 0.613027D-03 0.858891D-03 0.152513D-03 0.238463D-04
132 -0.253043D-03 -0.450071D-02 -0.586799D-02 -0.731184D-04 -0.109879D-03
131 132
131 0.103669D-03
132 -0.873748D-04 0.794354D-03
Entering DenBas...
Calculate overlap and kinetic energy integrals
NBasis = 132 MinDer = 2 MaxDer = 2
Requested accuracy = 0.1000D-12
PRISM was handed 6147400 working-precision words and 1457 shell-pairs
Entering DenBas...
Calculate potential energy integrals
NBasis = 132 MinDer = 2 MaxDer = 2
Requested accuracy = 0.1000D-12
PRISM was handed 6161797 working-precision words and 1409 shell-pairs
Hessian after L701:
1 2 3 4 5
1 -0.670916D+00
2 0.471705D+01 0.148088D+01
3 0.127351D+01 -0.131969D+01 0.631533D+01
4 -0.207975D+01 -0.453541D+01 -0.143726D+01 0.109954D+02
5 -0.451155D+01 -0.538339D+00 0.176520D+01 0.290798D+01 0.133904D+02
6 -0.137669D+01 0.170762D+01 -0.544428D+01 -0.378073D+00 -0.142612D+01
7 0.766023D+00 -0.438203D+00 0.294905D+00 -0.164217D+01 0.603528D-01
8 -0.371397D+00 -0.223409D+00 -0.259606D+00 -0.647180D-01 -0.611140D+01
9 0.188634D+00 -0.198988D+00 -0.325694D+00 0.236460D+01 0.249594D-01
10 0.180763D+01 0.119509D-01 -0.125846D+00 0.766283D+00 0.370902D+00
11 -0.116742D-01 -0.100184D+01 0.931047D-03 0.438054D+00 -0.223473D+00
12 -0.125918D+00 -0.901210D-03 -0.981424D+00 0.294521D+00 0.259453D+00
13 0.150410D+00 -0.193983D+00 -0.718754D-02 -0.291835D-01 0.492612D-01
14 -0.234688D+00 0.105308D+00 0.318611D-02 0.620060D-01 0.739781D-01
15 -0.193829D-01 0.134335D-01 -0.825082D-01 -0.328663D-01 0.284620D-01
16 0.566695D-01 -0.343080D-01 0.933601D-02 0.753812D-01 -0.307923D-01
17 -0.215069D-01 -0.308158D-01 0.134589D-01 -0.176698D-02 0.107354D+00
18 0.106370D+00 -0.506780D-01 -0.995472D-02 -0.488600D-01 -0.637817D-01
19 -0.637770D-01 0.332795D+00 0.569380D-01 -0.357711D+01 0.114348D+01
20 0.233675D+00 0.351868D+00 -0.145737D+00 0.120687D+01 -0.215448D+01
21 0.716930D-01 -0.178881D+00 0.328357D-01 -0.227158D+00 -0.374622D+00
22 0.337123D-01 0.140104D+00 -0.643923D-01 -0.450888D+01 0.103682D-01
23 0.200087D+00 -0.143651D+00 -0.577348D-01 -0.130119D-01 -0.454399D+01
24 -0.118220D+00 0.280879D-01 0.495692D+00 -0.534894D+00 -0.213549D+00
6 7 8 9 10
6 0.159699D+02
7 0.236446D+01 0.109941D+02
8 -0.271393D-01 -0.290136D+01 0.133882D+02
9 -0.466201D+01 -0.379499D+00 0.142560D+01 0.159664D+02
10 0.188116D+00 -0.207889D+01 0.450998D+01 -0.137548D+01 -0.672039D+00
11 0.198800D+00 0.453367D+01 -0.535189D+00 -0.170709D+01 -0.471558D+01
12 -0.325457D+00 -0.143590D+01 -0.176461D+01 -0.544127D+01 0.127256D+01
13 0.164248D-02 -0.357645D+01 -0.114365D+01 -0.261412D+00 -0.636999D-01
14 0.509440D-02 -0.120725D+01 -0.215599D+01 0.450914D+00 -0.233528D+00
15 0.851244D-01 -0.228281D+00 0.376129D+00 -0.416905D+01 0.716560D-01
16 -0.108576D+00 -0.450895D+01 -0.103797D-01 -0.429828D+00 0.336751D-01
17 -0.277688D-03 0.129639D-01 -0.454371D+01 0.931506D-02 -0.200036D+00
18 0.103570D-01 -0.533927D+00 0.214292D+00 -0.146392D+01 -0.118093D+00
19 -0.260197D+00 -0.292201D-01 -0.493206D-01 0.159190D-02 0.150431D+00
20 -0.449173D+00 -0.619936D-01 0.740272D-01 -0.508380D-02 0.234782D+00
21 -0.416961D+01 -0.328716D-01 -0.284460D-01 0.851798D-01 -0.192485D-01
22 -0.430685D+00 0.755250D-01 0.308429D-01 -0.108607D+00 0.566072D-01
23 -0.880767D-02 0.182707D-02 0.107463D+00 0.369626D-03 0.215281D-01
24 -0.146402D+01 -0.488844D-01 0.637831D-01 0.103413D-01 0.106334D+00
11 12 13 14 15
11 0.147810D+01
12 0.131908D+01 0.631230D+01
13 -0.332718D+00 0.568514D-01 0.345631D+01
14 0.351458D+00 0.145884D+00 0.156082D+01 0.157903D+01
15 0.179181D+00 0.329075D-01 0.161958D+00 -0.506797D+00 0.415247D+01
16 -0.140029D+00 -0.642476D-01 0.752486D-01 0.517739D-01 0.712145D-01
17 -0.143649D+00 0.577026D-01 0.431875D-01 0.478593D-01 -0.978854D-01
18 -0.282362D-01 0.495445D+00 0.617751D-01 -0.998941D-01 -0.719820D-02
19 0.194019D+00 -0.713629D-02 -0.374615D-02 -0.111631D-01 -0.521459D-02
20 0.105359D+00 -0.314659D-02 0.111747D-01 -0.862844D-02 -0.200381D-02
21 -0.133286D-01 -0.825261D-01 -0.519844D-02 0.198872D-02 -0.119331D-02
22 0.342663D-01 0.927546D-02 -0.888001D-02 0.120247D-01 -0.190836D-01
23 -0.307635D-01 -0.134576D-01 0.590340D-02 0.698833D-02 0.948023D-02
24 0.506588D-01 -0.997060D-02 -0.842898D-02 -0.375643D-03 -0.105599D-01
16 17 18 19 20
16 0.429645D+01
17 0.174406D+00 0.458068D+01
18 0.504098D+00 0.275504D-01 0.866150D+00
19 -0.887812D-02 -0.589145D-02 -0.844563D-02 0.345702D+01
20 -0.120159D-01 0.700755D-02 0.376593D-03 -0.156064D+01 0.157700D+01
21 -0.190846D-01 -0.946740D-02 -0.105546D-01 0.160620D+00 0.504809D+00
22 -0.195941D-01 -0.135602D-02 0.370825D-01 0.752877D-01 -0.518446D-01
23 0.134465D-02 -0.247227D-01 0.371228D-03 -0.432728D-01 0.478465D-01
24 0.370884D-01 -0.396383D-03 0.119674D+00 0.618433D-01 0.999584D-01
21 22 23 24
21 0.415297D+01
22 0.712487D-01 0.429622D+01
23 0.979461D-01 -0.174406D+00 0.458083D+01
24 -0.709988D-02 0.505161D+00 -0.281670D-01 0.865947D+00
Leave Link 701 at Mon Dec 8 16:11:13 2003, MaxMem= 6291456 cpu: 1.1
(Enter /usr/local/gauss/g98/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Dec 8 16:11:13 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l703.exe)
Compute integral second derivatives.
Integral derivatives from FoFDir, PRISM(SPDF).
ICntrl=12127.
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
PRISM was handed 6140369 working-precision words and 1441 shell-pairs
Pruned ( 75, 302) grid will be used in CalDFT.
IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00.
CutRad = 1000.00 CtRdIn = 0.00 XCrit = 15.00 ICut = 0
IPart= 0 58030 of 64368 grid points survived.
Force constants at end of L703
1 2 3 4 5
1 0.901553D-01
2 -0.802092D-01 0.126192D+00
3 -0.253717D-01 0.353742D-01 0.361435D-01
4 -0.592399D-01 0.378307D-01 0.155661D-01 0.416937D+00
5 0.378276D-01 -0.877585D-01 -0.199737D-01 0.973424D-01 0.443084D+00
6 0.167203D-01 -0.212976D-01 -0.431333D-01 -0.110013D-01 -0.574281D-01
7 -0.206241D-01 0.100255D-01 -0.413860D-02 -0.160601D+00 0.539106D-03
8 0.296790D-01 -0.135818D-01 0.737133D-02 -0.434936D-03 -0.632719D-01
9 0.869155D-02 -0.169056D-02 0.468863D-02 -0.590888D-01 -0.842790D-03
10 -0.457160D-03 -0.593002D-03 0.288502D-03 -0.206402D-01 -0.296932D-01
11 0.596301D-03 0.294100D-02 0.197491D-03 -0.100401D-01 -0.135928D-01
12 0.287703D-03 -0.191779D-03 0.190920D-03 -0.414334D-02 -0.736465D-02
13 -0.474846D-02 0.168557D-02 -0.230373D-02 -0.130258D-01 0.220298D-01
14 -0.149721D-02 0.234989D-02 0.224640D-03 0.198588D-02 -0.593507D-03
15 -0.313280D-02 0.121833D-02 0.607331D-04 -0.863226D-02 0.133146D-01
16 0.162882D-02 -0.678349D-03 0.360601D-03 0.396808D-02 -0.918746D-03
17 -0.103049D-02 0.648717D-03 0.751621D-03 0.230362D-02 0.606506D-03
18 0.699913D-03 0.180855D-03 0.153321D-02 0.177167D-02 -0.229617D-02
19 0.151298D-02 0.239824D-01 -0.652979D-04 -0.114858D+00 -0.119049D+00
20 0.192970D-02 -0.217312D-01 -0.862667D-03 -0.120499D+00 -0.232094D+00
21 -0.726498D-03 -0.108366D-01 0.163159D-02 0.261794D-01 0.498625D-01
22 -0.822746D-02 0.795639D-02 0.156641D-01 -0.525399D-01 -0.807765D-02
23 0.127043D-01 -0.906015D-02 -0.230829D-01 -0.848831D-02 -0.463796D-01
24 0.283153D-02 -0.275680D-02 -0.111528D-02 0.393486D-01 0.247285D-01
6 7 8 9 10
6 0.553484D+00
7 -0.590974D-01 0.416882D+00
8 0.867688D-03 -0.976410D-01 0.442892D+00
9 -0.122020D+00 -0.109903D-01 0.576312D-01 0.553647D+00
10 0.866537D-02 -0.591295D-01 -0.376848D-01 0.166657D-01 0.900529D-01
11 0.166601D-02 -0.376647D-01 -0.876076D-01 0.212116D-01 0.800593D-01
12 0.466968D-02 0.155066D-01 0.199008D-01 -0.430967D-01 -0.253025D-01
13 0.658119D-02 -0.114912D+00 0.119090D+00 0.264612D-01 0.151179D-02
14 -0.557121D-03 0.120560D+00 -0.232072D+00 -0.507199D-01 -0.192433D-02
15 0.330325D-02 0.262802D-01 -0.500107D-01 -0.630768D-01 -0.727044D-03
16 -0.318280D-01 -0.525285D-01 0.809203D-02 0.435236D-01 -0.821963D-02
17 0.890056D-03 0.849904D-02 -0.463705D-01 -0.252733D-01 -0.126962D-01
18 -0.158161D-01 0.392990D-01 -0.247389D-01 -0.317603D+00 0.283364D-02
19 0.263736D-01 -0.130470D-01 -0.220346D-01 0.656840D-02 -0.474748D-02
20 0.505808D-01 -0.200633D-02 -0.593610D-03 0.572198D-03 0.150149D-02
21 -0.630068D-01 -0.863423D-02 -0.133154D-01 0.329756D-02 -0.313207D-02
22 0.435863D-01 0.396007D-02 0.933976D-03 -0.318311D-01 0.162935D-02
23 0.252783D-01 -0.231141D-02 0.605750D-03 -0.888445D-03 0.103070D-02
24 -0.317481D+00 0.177482D-02 0.229386D-02 -0.158368D-01 0.708410D-03
11 12 13 14 15
11 0.126034D+00
12 -0.352876D-01 0.361158D-01
13 -0.239787D-01 -0.684634D-04 0.130694D+00
14 -0.217183D-01 0.853350D-03 -0.121417D+00 0.251030D+00
15 0.108351D-01 0.163164D-02 -0.307919D-01 0.507385D-01 0.608719D-01
16 -0.796608D-02 0.156636D-01 -0.744375D-03 0.194003D-02 0.155969D-01
17 -0.906255D-02 0.230737D-01 0.329205D-02 0.135579D-03 -0.259173D-01
18 0.276226D-02 -0.111375D-02 0.125632D-03 -0.907663D-03 -0.367185D-02
19 -0.168313D-02 -0.230198D-02 0.411382D-03 0.360676D-03 0.529760D-03
20 0.235622D-02 -0.230884D-03 -0.361355D-03 0.879974D-03 -0.249484D-03
21 -0.121518D-02 0.627652D-04 0.531166D-03 0.244531D-03 0.772383D-03
22 0.677054D-03 0.358365D-03 0.814088D-03 -0.775713D-05 0.877042D-03
23 0.650262D-03 -0.752935D-03 -0.340496D-03 -0.111058D-04 0.709540D-04
24 -0.169652D-03 0.153958D-02 -0.535214D-03 0.123810D-03 0.108741D-03
16 17 18 19 20
16 0.603453D-01
17 -0.591220D-03 0.530100D-01
18 -0.416010D-01 0.258338D-01 0.336434D+00
19 0.811594D-03 0.342115D-03 -0.536390D-03 0.130673D+00
20 0.334734D-05 -0.864563D-05 -0.130162D-03 0.121383D+00 0.251067D+00
21 0.878340D-03 -0.693499D-04 0.105590D-03 -0.306991D-01 -0.505956D-01
22 -0.526129D-02 -0.118976D-03 -0.259259D-02 -0.755697D-03 -0.195045D-02
23 0.118995D-03 0.104087D-02 -0.703969D-03 -0.330120D-02 0.124378D-03
24 -0.259410D-02 0.710753D-03 0.132075D-03 0.130945D-03 0.915712D-03
21 22 23 24
21 0.608079D-01
22 0.156029D-01 0.603808D-01
23 0.259251D-01 0.587422D-03 0.530296D-01
24 -0.367102D-02 -0.416650D-01 -0.258462D-01 0.336323D+00
Leave Link 703 at Mon Dec 8 16:20:09 2003, MaxMem= 6291456 cpu: 536.3
(Enter /usr/local/gauss/g98/l716.exe)
FrcOut:
IF = 232 IFX = 256 IFXYZ = 280
IFFX = 304 IFFFX = 604 IFLen = 24
IFFLen= 300 IFFFLn= 0 IEDerv= 604
LEDer1= 82 LE1N2= 0 LEDer3= 298
IFroze= 984 ICStrt= 34084
Dipole = 3.84358316D-04 1.14715083D+00 2.48130128D-05
DipoleDeriv =-3.96102424D-01 1.76344273D-01 1.39224512D-02
2.56422313D-01-3.33556636D-01-3.25332335D-02
5.94096179D-02-6.86619667D-02-1.79007131D-01
4.43052617D-01-3.27626593D-01-8.54964286D-02
-4.98462164D-01 4.05974385D-01 8.44395914D-02
-8.74277061D-02 1.07800175D-01 1.38507775D-01
4.41411539D-01 3.29073378D-01-8.51325762D-02
4.99227113D-01 4.05275217D-01-8.46665427D-02
-8.83822544D-02-1.10565843D-01 1.40208950D-01
-3.95610214D-01-1.76201163D-01 1.38068605D-02
-2.57126511D-01-3.32868041D-01 3.32808005D-02
6.03731158D-02 6.88816722D-02-1.79676004D-01
-5.39162251D-02 1.66830588D-02 1.45090073D-02
-1.80214855D-02-9.56104790D-02 2.18771024D-03
7.52714531D-04-9.20667265D-03 8.11541250D-02
7.98964070D-03-6.29467346D-02 5.70948468D-02
-8.65850097D-02 2.33168073D-02 1.07721871D-02
2.73041894D-02 3.24722086D-02-4.13928775D-02
-5.45807788D-02-1.74057872D-02 1.43160452D-02
1.79953483D-02-9.55799704D-02-2.82898236D-03
7.12729992D-04 9.79653719D-03 8.13723609D-02
7.75684397D-03 6.20799505D-02 5.69757309D-02
8.65508916D-02 2.30502475D-02-1.06521959D-02
2.72562005D-02-3.05154662D-02-4.11667899D-02
Polarizability= 5.55576603D+01 7.71747788D-02 4.96000755D+01
-2.05649524D+00-4.80550925D-02 3.94833157D+01
Full mass-weighted force constant matrix:
Low frequencies --- -11.2414 -5.9141 -0.0023 0.0021 0.0026 3.5779
Low frequencies --- 112.6251 262.5510 407.9476
Dipole derivatives wrt mode 1: -1.89446D-03 -9.68647D-01 1.39545D-03
Dipole derivatives wrt mode 2: -1.97143D-03 9.68524D-01 1.35882D-03
Dipole derivatives wrt mode 3: -3.05315D+00 5.52494D-03 -1.65090D-01
Dipole derivatives wrt mode 4: -6.74552D-02 -4.68252D+00 1.57835D-02
Dipole derivatives wrt mode 5: 5.68555D+00 -4.24719D-02 -8.09899D-01
Dipole derivatives wrt mode 6: 4.29355D+00 -1.27718D-02 -1.60106D+00
Dipole derivatives wrt mode 7: -9.58001D-03 3.48326D+00 3.99387D-03
Dipole derivatives wrt mode 8: 5.58237D-03 -9.77034D-01 -5.37359D-03
Dipole derivatives wrt mode 9: 5.90356D-02 -2.08724D-03 1.11025D+00
Dipole derivatives wrt mode 10: 6.96758D-03 -1.05226D+00 -4.35044D-03
Dipole derivatives wrt mode 11: -6.31457D+00 -3.67186D-02 2.15389D+00
Dipole derivatives wrt mode 12: 4.28340D-02 -4.48384D+00 -1.19176D-02
Dipole derivatives wrt mode 13: -2.41308D+00 1.25893D-02 -2.68019D+00
Dipole derivatives wrt mode 14: -2.69695D-02 -9.88718D-01 -4.03254D-02
Dipole derivatives wrt mode 15: 5.10928D-01 -7.26580D-02 -1.70765D+00
Dipole derivatives wrt mode 16: -1.70717D-02 -4.84807D+00 2.24511D-02
Dipole derivatives wrt mode 17: 2.39735D-02 8.48840D-01 -2.48237D-02
Dipole derivatives wrt mode 18: -1.03486D+00 -3.43911D-02 2.01083D+00
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 4 5
?A ?A ?A ?A ?A
Frequencies --- 112.6250 262.5503 407.9456 649.5631 672.5578
Reduced masses --- 8.1972 2.4381 3.1120 5.1866 3.6759
Force constants --- 0.0613 0.0990 0.3051 1.2894 0.9797
IR Intensities --- 0.9383 0.9380 9.3490 21.9308 32.9833
Raman Activities --- 0.0000 0.0000 0.0000 0.0000 0.0000
Depolarizations --- 0.0000 0.0000 0.0000 0.0000 0.0000
Coord Atom Element:
1 1 17 0.28329 0.08681 0.08234 -0.08115 -0.06904
2 1 17 0.08586 -0.02994 -0.04246 0.11550 0.08463
3 1 17 -0.03861 0.04021 0.02852 0.03628 0.04007
1 2 6 -0.04499 0.09456 -0.19597 0.01821 0.19168
2 2 6 -0.20698 0.05905 -0.14067 -0.31863 -0.16808
3 2 6 0.08290 -0.14693 -0.09213 -0.13869 -0.12958
1 3 6 0.04494 -0.09453 -0.19600 -0.02306 0.19167
2 3 6 -0.20690 0.05900 0.14064 -0.32321 0.16227
3 3 6 -0.08292 0.14691 -0.09203 0.14195 -0.12698
1 4 17 -0.28327 -0.08682 0.08237 0.08288 -0.06755
2 4 17 0.08585 -0.02994 0.04248 0.11767 -0.08252
3 4 17 0.03862 -0.04020 0.02850 -0.03729 0.03940
1 5 1 0.15496 -0.05040 -0.12038 0.23609 0.26663
2 5 1 -0.08242 0.00844 0.10833 -0.23763 0.08536
3 5 1 -0.33343 0.47859 0.25023 0.44089 0.34979
1 6 1 0.16719 -0.32969 -0.40364 -0.18849 -0.17829
2 6 1 -0.43229 0.32739 0.38970 0.00751 0.37384
3 6 1 -0.04739 0.09113 -0.14276 0.08792 -0.19590
1 7 1 -0.15505 0.05053 -0.12053 -0.24256 0.26168
2 7 1 -0.08263 0.00863 -0.10851 -0.23495 -0.08992
3 7 1 0.33350 -0.47868 0.25001 -0.44951 0.34114
1 8 1 -0.16723 0.32976 -0.40351 0.19301 -0.17495
2 8 1 -0.43244 0.32747 -0.38961 0.01691 -0.37326
3 8 1 0.04731 -0.09105 -0.14292 -0.08292 -0.19759
6 7 8 9 10
?A ?A ?A ?A ?A
Frequencies --- 896.0122 950.6828 1047.0228 1168.7523 1234.3073
Reduced masses --- 1.7103 1.7319 2.4275 1.0354 1.1494
Force constants --- 0.8090 0.9222 1.5679 0.8333 1.0318
IR Intensities --- 20.9981 12.1332 0.9547 1.2361 1.1073
Raman Activities --- 0.0000 0.0000 0.0000 0.0000 0.0000
Depolarizations --- 0.0000 0.0000 0.0000 0.0000 0.0000
Coord Atom Element:
1 1 17 0.00261 0.01144 -0.00323 -0.00397 -0.00354
2 1 17 0.02427 -0.00878 0.01443 -0.00213 -0.00823
3 1 17 0.00205 -0.01801 -0.00614 0.01016 0.00027
1 2 6 -0.03688 -0.16392 0.15709 -0.00353 0.04592
2 2 6 -0.16818 -0.00484 -0.04685 -0.00799 -0.00281
3 2 6 0.02227 0.06641 0.19218 -0.02840 0.06376
1 3 6 -0.03628 0.16387 -0.15703 -0.00348 -0.04602
2 3 6 0.16807 -0.00539 -0.04653 0.00801 -0.00290
3 3 6 0.02229 -0.06640 -0.19221 -0.02804 -0.06386
1 4 17 0.00261 -0.01140 0.00320 -0.00398 0.00352
2 4 17 -0.02426 -0.00866 0.01438 0.00215 -0.00824
3 4 17 0.00207 0.01798 0.00616 0.01016 -0.00024
1 5 1 0.05016 0.17957 -0.39256 -0.31476 0.54409
2 5 1 0.32761 -0.10886 -0.26332 -0.18590 0.34183
3 5 1 -0.43902 0.41383 0.12001 -0.02775 0.03655
1 6 1 0.29525 0.14208 -0.20312 0.49443 -0.26236
2 6 1 -0.26118 0.47196 0.31964 0.34814 -0.02139
3 6 1 0.10275 -0.10345 -0.23403 0.01128 -0.09766
1 7 1 0.04945 -0.18005 0.39225 -0.31343 -0.54426
2 7 1 -0.32758 -0.10742 -0.26326 0.18521 0.34191
3 7 1 -0.44035 -0.41283 -0.12040 -0.02729 -0.03661
1 8 1 0.29498 -0.14240 0.20383 0.49309 0.26432
2 8 1 0.26230 0.47118 0.31917 -0.34823 -0.02311
3 8 1 0.10298 0.10333 0.23408 0.01082 0.09776
11 12 13 14 15
?A ?A ?A ?A ?A
Frequencies --- 1328.1474 1348.9563 1465.8602 1470.1275 3073.9600
Reduced masses --- 1.2078 1.2392 1.0824 1.1024 1.0594
Force constants --- 1.2553 1.3286 1.3703 1.4038 5.8982
IR Intensities --- 44.5144 20.1068 13.0065 0.9799 3.1824
Raman Activities --- 0.0000 0.0000 0.0000 0.0000 0.0000
Depolarizations --- 0.0000 0.0000 0.0000 0.0000 0.0000
Coord Atom Element:
1 1 17 -0.00157 0.00139 -0.00127 -0.00100 0.00027
2 1 17 0.00751 -0.00399 0.00235 0.00165 -0.00013
3 1 17 0.00329 -0.00541 0.00096 0.00119 0.00001
1 2 6 -0.06131 0.09645 0.02949 0.03665 -0.02296
2 2 6 0.06958 -0.02736 0.02466 0.03670 -0.04003
3 2 6 -0.01442 -0.02037 0.04225 0.04119 -0.01727
1 3 6 -0.06221 -0.09574 0.03057 -0.03590 -0.02226
2 3 6 -0.06985 -0.02661 -0.02561 0.03601 0.03873
3 3 6 -0.01411 0.02059 0.04332 -0.04003 -0.01646
1 4 17 -0.00160 -0.00138 -0.00129 0.00096 0.00027
2 4 17 -0.00755 -0.00393 -0.00239 0.00158 0.00013
3 4 17 0.00335 0.00537 0.00099 -0.00117 0.00001
1 5 1 0.52726 0.14643 -0.04047 0.03265 0.30983
2 5 1 0.28119 0.14755 0.08094 -0.05853 -0.50366
3 5 1 0.04706 -0.08031 -0.50207 0.47845 -0.13385
1 6 1 0.26645 0.57702 -0.27686 0.25863 -0.05408
2 6 1 0.25252 0.30843 0.41283 -0.42375 0.03780
3 6 1 0.00730 0.08849 -0.04832 0.04997 0.32958
1 7 1 0.52680 -0.15179 -0.03927 -0.03321 0.32024
2 7 1 -0.28016 0.15010 -0.07932 -0.06067 0.52049
3 7 1 0.04833 0.07938 -0.48938 -0.49185 -0.13783
1 8 1 0.26013 -0.58053 -0.26955 -0.26576 -0.05636
2 8 1 -0.24888 0.31113 -0.40172 -0.43484 -0.03922
3 8 1 0.00636 -0.08877 -0.04707 -0.05134 0.34289
16 17 18
?A ?A ?A
Frequencies --- 3082.6083 3135.0272 3148.1765
Reduced masses --- 1.0592 1.1090 1.1066
Force constants --- 5.9304 6.4217 6.4621
IR Intensities --- 23.5046 0.7217 5.1156
Raman Activities --- 0.0000 0.0000 0.0000
Depolarizations --- 0.0000 0.0000 0.0000
Coord Atom Element:
1 1 17 0.00007 0.00008 0.00013
2 1 17 0.00009 -0.00021 -0.00003
3 1 17 0.00002 0.00006 -0.00020
1 2 6 -0.01946 0.02428 -0.02167
2 2 6 -0.03512 0.03426 -0.02630
3 2 6 -0.02547 -0.05479 0.05627
1 3 6 0.02026 -0.02350 -0.02254
2 3 6 -0.03648 0.03333 0.02752
3 3 6 0.02600 0.05266 0.05828
1 4 17 -0.00008 -0.00009 0.00012
2 4 17 0.00008 -0.00021 0.00002
3 4 17 -0.00002 -0.00006 -0.00021
1 5 1 -0.29704 0.21302 0.17758
2 5 1 0.47548 -0.34542 -0.28372
3 5 1 0.12366 -0.08032 -0.06462
1 6 1 0.06825 0.07984 0.08663
2 6 1 -0.04394 -0.04403 -0.05289
3 6 1 -0.42238 -0.54588 -0.62214
1 7 1 0.28607 -0.21881 0.16976
2 7 1 0.45781 -0.35475 0.27115
3 7 1 -0.11865 0.08215 -0.06148
1 8 1 -0.06653 -0.08323 0.08376
2 8 1 -0.04268 -0.04607 0.05124
3 8 1 0.41106 0.56906 -0.60140
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 -- 112.6250 262.5503 407.9456
Red. masses -- 8.1972 2.4381 3.1120
Frc consts -- 0.0613 0.0990 0.3051
IR Inten -- 0.9383 0.9380 9.3490
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 17 0.28 0.09 -0.04 0.09 -0.03 0.04 0.08 -0.04 0.03
2 6 -0.04 -0.21 0.08 0.09 0.06 -0.15 -0.20 -0.14 -0.09
3 6 0.04 -0.21 -0.08 -0.09 0.06 0.15 -0.20 0.14 -0.09
4 17 -0.28 0.09 0.04 -0.09 -0.03 -0.04 0.08 0.04 0.03
5 1 0.15 -0.08 -0.33 -0.05 0.01 0.48 -0.12 0.11 0.25
6 1 0.17 -0.43 -0.05 -0.33 0.33 0.09 -0.40 0.39 -0.14
7 1 -0.16 -0.08 0.33 0.05 0.01 -0.48 -0.12 -0.11 0.25
8 1 -0.17 -0.43 0.05 0.33 0.33 -0.09 -0.40 -0.39 -0.14
4 5 6
?A ?A ?A
Frequencies -- 649.5631 672.5578 896.0122
Red. masses -- 5.1866 3.6759 1.7103
Frc consts -- 1.2894 0.9797 0.8090
IR Inten -- 21.9308 32.9833 20.9981
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 17 -0.08 0.12 0.04 -0.07 0.08 0.04 0.00 0.02 0.00
2 6 0.02 -0.32 -0.14 0.19 -0.17 -0.13 -0.04 -0.17 0.02
3 6 -0.02 -0.32 0.14 0.19 0.16 -0.13 -0.04 0.17 0.02
4 17 0.08 0.12 -0.04 -0.07 -0.08 0.04 0.00 -0.02 0.00
5 1 0.24 -0.24 0.44 0.27 0.09 0.35 0.05 0.33 -0.44
6 1 -0.19 0.01 0.09 -0.18 0.37 -0.20 0.30 -0.26 0.10
7 1 -0.24 -0.23 -0.45 0.26 -0.09 0.34 0.05 -0.33 -0.44
8 1 0.19 0.02 -0.08 -0.17 -0.37 -0.20 0.29 0.26 0.10
7 8 9
?A ?A ?A
Frequencies -- 950.6828 1047.0228 1168.7523
Red. masses -- 1.7319 2.4275 1.0354
Frc consts -- 0.9222 1.5679 0.8333
IR Inten -- 12.1332 0.9547 1.2361
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 17 0.01 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.01
2 6 -0.16 0.00 0.07 0.16 -0.05 0.19 0.00 -0.01 -0.03
3 6 0.16 -0.01 -0.07 -0.16 -0.05 -0.19 0.00 0.01 -0.03
4 17 -0.01 -0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.01
5 1 0.18 -0.11 0.41 -0.39 -0.26 0.12 -0.31 -0.19 -0.03
6 1 0.14 0.47 -0.10 -0.20 0.32 -0.23 0.49 0.35 0.01
7 1 -0.18 -0.11 -0.41 0.39 -0.26 -0.12 -0.31 0.19 -0.03
8 1 -0.14 0.47 0.10 0.20 0.32 0.23 0.49 -0.35 0.01
10 11 12
?A ?A ?A
Frequencies -- 1234.3073 1328.1474 1348.9563
Red. masses -- 1.1494 1.2078 1.2392
Frc consts -- 1.0318 1.2553 1.3286
IR Inten -- 1.1073 44.5144 20.1068
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 17 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01
2 6 0.05 0.00 0.06 -0.06 0.07 -0.01 0.10 -0.03 -0.02
3 6 -0.05 0.00 -0.06 -0.06 -0.07 -0.01 -0.10 -0.03 0.02
4 17 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01
5 1 0.54 0.34 0.04 0.53 0.28 0.05 0.15 0.15 -0.08
6 1 -0.26 -0.02 -0.10 0.27 0.25 0.01 0.58 0.31 0.09
7 1 -0.54 0.34 -0.04 0.53 -0.28 0.05 -0.15 0.15 0.08
8 1 0.26 -0.02 0.10 0.26 -0.25 0.01 -0.58 0.31 -0.09
13 14 15
?A ?A ?A
Frequencies -- 1465.8602 1470.1275 3073.9600
Red. masses -- 1.0824 1.1024 1.0594
Frc consts -- 1.3703 1.4038 5.8982
IR Inten -- 13.0065 0.9799 3.1824
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.03 0.02 0.04 0.04 0.04 0.04 -0.02 -0.04 -0.02
3 6 0.03 -0.03 0.04 -0.04 0.04 -0.04 -0.02 0.04 -0.02
4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 1 -0.04 0.08 -0.50 0.03 -0.06 0.48 0.31 -0.50 -0.13
6 1 -0.28 0.41 -0.05 0.26 -0.42 0.05 -0.05 0.04 0.33
7 1 -0.04 -0.08 -0.49 -0.03 -0.06 -0.49 0.32 0.52 -0.14
8 1 -0.27 -0.40 -0.05 -0.27 -0.43 -0.05 -0.06 -0.04 0.34
16 17 18
?A ?A ?A
Frequencies -- 3082.6083 3135.0272 3148.1765
Red. masses -- 1.0592 1.1090 1.1066
Frc consts -- 5.9304 6.4217 6.4621
IR Inten -- 23.5046 0.7217 5.1156
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 -0.02 -0.04 -0.03 0.02 0.03 -0.05 -0.02 -0.03 0.06
3 6 0.02 -0.04 0.03 -0.02 0.03 0.05 -0.02 0.03 0.06
4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 1 -0.30 0.48 0.12 0.21 -0.35 -0.08 0.18 -0.28 -0.06
6 1 0.07 -0.04 -0.42 0.08 -0.04 -0.55 0.09 -0.05 -0.62
7 1 0.29 0.46 -0.12 -0.22 -0.35 0.08 0.17 0.27 -0.06
8 1 -0.07 -0.04 0.41 -0.08 -0.05 0.57 0.08 0.05 -0.60
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 17 and mass 34.96885
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 17 and mass 34.96885
Atom 5 has atomic number 1 and mass 1.00783
Atom 6 has atomic number 1 and mass 1.00783
Atom 7 has atomic number 1 and mass 1.00783
Atom 8 has atomic number 1 and mass 1.00783
Molecular mass: 97.96901 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 180.54043 837.43857 958.64501
X 0.99995 0.00000 0.00949
Y 0.00000 1.00000 0.00002
Z -0.00949 -0.00002 0.99995
THIS MOLECULE IS AN ASYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURES (KELVIN) 0.47975 0.10343 0.09035
ROTATIONAL CONSTANTS (GHZ) 9.99633 2.15507 1.88260
Zero-point vibrational energy 152254.0 (Joules/Mol)
36.38959 (Kcal/Mol)
WARNING-- EXPLICIT CONSIDERATION OF 3 DEGREES OF FREEDOM AS
VIBRATIONS MAY CAUSE SIGNIFICANT ERROR
VIBRATIONAL TEMPERATURES: 162.04 377.75 586.94 934.57 967.66
(KELVIN) 1289.15 1367.81 1506.42 1681.56 1775.88
1910.90 1940.84 2109.03 2115.17 4422.72
4435.16 4510.58 4529.50
Zero-point correction= 0.057990 (Hartree/Particle)
Thermal correction to Energy= 0.062757
Thermal correction to Enthalpy= 0.063702
Thermal correction to Gibbs Free Energy= 0.028953
Sum of electronic and zero-point Energies= -999.040674
Sum of electronic and thermal Energies= -999.035907
Sum of electronic and thermal Enthalpies= -999.034963
Sum of electronic and thermal Free Energies= -999.069712
E (Thermal) CV S
KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN
TOTAL 39.381 15.013 73.136
ELECTRONIC 0.000 0.000 0.000
TRANSLATIONAL 0.889 2.981 39.657
ROTATIONAL 0.889 2.981 26.475
VIBRATIONAL 37.603 9.052 7.004
VIBRATION 1 0.607 1.939 3.223
VIBRATION 2 0.670 1.741 1.645
VIBRATION 3 0.773 1.453 0.934
Q LOG10(Q) LN(Q)
TOTAL BOT 0.481729D-13 -13.317197 -30.663980
TOTAL V=0 0.227195D+14 13.356399 30.754245
VIB (BOT) 0.927400D-26 -26.032733 -59.942583
VIB (BOT) 1 0.181751D+01 0.259477 0.597468
VIB (BOT) 2 0.738861D+00 -0.131437 -0.302646
VIB (BOT) 3 0.434359D+00 -0.362151 -0.833884
VIB (V=0) 0.437384D+01 0.640863 1.475642
VIB (V=0) 1 0.238503D+01 0.377494 0.869213
VIB (V=0) 2 0.139214D+01 0.143683 0.330843
VIB (V=0) 3 0.116232D+01 0.065326 0.150418
ELECTRONIC 0.100000D+01 0.000000 0.000000
TRANSLATIONAL 0.381148D+08 7.581093 17.456113
ROTATIONAL 0.136283D+06 5.134442 11.822490
gauche-1,2-dichloroethane(IR)
IR Spectrum
3333 11 11 1 1 1
1100 44 33 2 1 0 9 8 66 4 2 1
4387 76 42 3 6 4 5 9 75 0 6 1
8534 06 98 4 9 7 1 6 30 8 3 3
XXXX XX XX X X X X X XX X X X
X X X XX X X XX X
X X XX X X XX X
X X XX X X XX X
X X XX X X XX
X X XX X XX
X XX X XX
X XX X XX
X XX X XX
X X XX
X X X
X X
X X
X X
X X
X
X
X
X
X
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 17 0.000021131 0.000062254 -0.000270423
2 6 -0.000123328 0.000079423 0.000472668
3 6 -0.000043307 -0.000304693 -0.000047293
4 17 0.000112238 0.000137510 -0.000076968
5 1 -0.000066846 0.000055598 0.000047210
6 1 0.000027379 0.000081204 0.000016900
7 1 0.000059031 -0.000081865 -0.000035772
8 1 0.000013702 -0.000029430 -0.000106323
-------------------------------------------------------------------
Cartesian Forces: Max 0.000472668 RMS 0.000144049
FROM PUTF, CONTENTS OF FORCE
1 0.4339868545D-04
2 -0.4950634864D-04
3 0.2993682691D-04
4 -0.6183868205D-04
5 0.3669848680D-05
6 0.2704232782D-03
7 0.1837004842D-03
8 0.1495148536D-04
9 0.6530166454D-05
10 -0.1253038070D-03
11 0.1107680875D-03
12 -0.1096493951D-03
13 0.1142693033D-03
14 -0.1608345881D-03
15 -0.1262700135D-03
16 0.9121609358D-04
17 -0.1712574416D-03
18 0.1410917345D-03
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 Cl
2 C 1 0.000270( 1)
3 C 2 0.000004( 2) 1 0.000015( 8)
4 Cl 3 0.000184( 3) 2 0.000007( 9) 1 -0.000161( 14) 0
5 H 3 0.000043( 4) 2 -0.000125( 10) 1 -0.000126( 15) 0
6 H 3 -0.000050( 5) 2 0.000111( 11) 1 0.000091( 16) 0
7 H 2 0.000030( 6) 3 -0.000110( 12) 4 -0.000171( 17) 0
8 H 2 -0.000062( 7) 3 0.000114( 13) 4 0.000141( 18) 0
------------------------------------------------------------------------
Internal Forces: Max 0.000270423 RMS 0.000122163
Force constants in Cartesian coordinates:
1 2 3 4 5
1 0.276036D-01
2 0.466077D-03 0.230992D-01
3 -0.563721D-04 -0.870870D-03 0.201788D+00
4 -0.329136D-01 0.607779D-03 0.822606D-02 0.487300D+00
5 0.535995D-03 -0.353224D-01 -0.685606D-03 -0.145114D-01 0.592931D+00
6 0.701538D-02 0.584855D-03 -0.121896D+00 -0.297675D-01 0.401603D-03
7 0.298779D-02 -0.581274D-03 -0.983950D-03 -0.186880D+00 0.115958D-01
8 0.266859D-03 0.135152D-03 0.343295D-02 0.123721D-01 -0.746580D-01
9 -0.259812D-01 0.710672D-03 -0.326403D-01 -0.432695D-01 -0.269946D-02
10 0.432290D-03 -0.816634D-05 -0.365644D-03 -0.166795D-01 -0.318726D-01
11 0.533336D-03 0.812958D-03 -0.124482D-02 -0.117028D-01 -0.142240D-01
12 -0.136630D-02 -0.176581D-02 0.142951D-02 -0.261653D-02 -0.687244D-02
13 -0.402324D-02 0.172627D-03 -0.515112D-02 0.234126D-02 0.316278D-02
14 -0.620470D-03 0.103838D-02 -0.104993D-02 0.110686D-02 0.364599D-03
15 -0.201638D-02 0.111633D-03 0.647017D-03 0.781863D-03 0.450641D-03
16 0.178901D-02 -0.617758D-03 0.465752D-03 -0.184880D-01 0.232320D-01
17 -0.619494D-03 0.162160D-03 -0.888562D-04 0.639096D-03 0.273517D-02
18 0.282120D-03 0.639970D-03 0.185957D-02 -0.104495D-01 0.110123D-01
19 0.199712D-02 0.121703D-02 -0.115745D-02 -0.111416D+00 -0.106014D+00
20 0.207064D-02 0.507541D-02 -0.210273D-02 -0.105807D+00 -0.240870D+00
21 0.106324D-01 0.190280D-01 -0.256591D-01 0.349176D-01 0.622331D-01
22 0.212703D-02 -0.125631D-02 -0.977277D-03 -0.123264D+00 0.113872D+00
23 -0.263295D-02 0.499908D-02 0.260986D-02 0.117295D+00 -0.230957D+00
24 0.114903D-01 -0.184385D-01 -0.255290D-01 0.421776D-01 -0.638402D-01
6 7 8 9 10
6 0.333274D+00
7 -0.432402D-01 0.451223D+00
8 -0.450807D-02 -0.988994D-01 0.406726D+00
9 -0.843548D-01 -0.341434D-01 0.384040D-01 0.555472D+00
10 0.766044D-02 -0.482843D-01 -0.333544D-01 0.781518D-02 0.673548D-01
11 0.405562D-02 -0.316831D-01 -0.104585D+00 0.130810D-01 0.733357D-01
12 0.134014D-02 0.792053D-02 0.135887D-01 -0.369647D-01 -0.103183D-01
13 -0.278590D-01 -0.498072D-01 0.385184D-02 0.165275D-01 -0.431739D-02
14 0.150089D-02 0.393778D-02 -0.451751D-01 0.313262D-01 -0.100323D-01
15 -0.130219D-01 0.158895D-01 0.298159D-01 -0.315079D+00 0.722189D-03
16 0.124233D-01 -0.137250D+00 0.115160D+00 0.634744D-01 0.405810D-02
17 0.248096D-03 0.118129D+00 -0.182584D+00 -0.811912D-01 0.158824D-02
18 0.451135D-02 0.658329D-01 -0.831718D-01 -0.966670D-01 -0.199718D-02
19 0.340819D-01 -0.134814D-01 -0.248879D-01 0.713188D-02 -0.470944D-02
20 0.608494D-01 0.118001D-03 -0.785225D-03 -0.397837D-03 0.477578D-03
21 -0.576738D-01 -0.405723D-02 -0.903629D-02 0.392356D-02 -0.377785D-02
22 0.396858D-01 -0.185076D-01 0.254903D-01 0.844516D-02 0.214535D-02
23 -0.631323D-01 -0.261697D-02 0.925998D-03 0.766525D-03 -0.133952D-03
24 -0.621797D-01 -0.721806D-02 0.114746D-01 0.631056D-02 0.261178D-03
11 12 13 14 15
11 0.156672D+00
12 -0.228287D-01 0.281753D-01
13 -0.101700D-01 0.117530D-01 0.535670D-01
14 -0.167514D-01 0.228911D-01 0.519799D-02 0.545807D-01
15 0.133261D-02 0.249388D-02 -0.146178D-01 -0.327594D-01 0.334448D+00
16 -0.191427D-01 -0.424371D-02 0.606608D-03 0.766746D-03 -0.171232D-03
17 -0.257774D-01 -0.506089D-02 -0.232143D-02 0.557806D-02 0.123717D-02
18 0.777334D-02 0.332336D-02 0.181546D-01 -0.215947D-01 -0.104653D-01
19 -0.156191D-02 -0.159744D-02 0.109156D-02 0.509110D-04 -0.410803D-03
20 0.212194D-02 -0.184389D-03 -0.434184D-03 0.435695D-03 -0.491779D-03
21 -0.188322D-02 0.259010D-03 0.303384D-03 -0.350353D-03 0.536486D-03
22 0.391503D-03 0.468831D-03 0.541352D-03 -0.407492D-03 -0.177458D-03
23 0.173031D-02 0.232498D-03 0.540372D-03 -0.708900D-04 0.303305D-03
24 -0.285765D-03 -0.564684D-04 0.889412D-03 0.362536D-04 0.441262D-03
16 17 18 19 20
16 0.153272D+00
17 -0.117799D+00 0.198616D+00
18 -0.692276D-01 0.853600D-01 0.979009D-01
19 0.606552D-03 0.814205D-03 0.631909D-03 0.116268D+00
20 -0.376829D-03 0.253022D-03 -0.214048D-03 0.116571D+00 0.252422D+00
21 0.847216D-04 0.419946D-03 0.489645D-04 -0.334911D-01 -0.639092D-01
22 -0.459396D-02 -0.430861D-03 -0.322720D-02 0.964353D-02 -0.126198D-01
23 -0.122308D-02 0.101741D-02 0.194994D-03 0.138107D-01 -0.186534D-01
24 -0.280566D-02 -0.924275D-03 -0.511784D-03 -0.518887D-02 0.645059D-02
21 22 23 24
21 0.738573D-01
22 -0.461195D-02 0.131908D+00
23 -0.650213D-02 -0.125039D+00 0.241008D+00
24 0.470751D-02 -0.396059D-01 0.655273D-01 0.768176D-01
FCInt: Cartesian first derivatives:
1 2 3 4 5
1 0.211307D-04-0.123328D-03-0.433068D-04 0.112238D-03-0.668459D-04
2 0.622537D-04 0.794229D-04-0.304693D-03 0.137510D-03 0.555979D-04
3-0.270423D-03 0.472668D-03-0.472925D-04-0.769678D-04 0.472105D-04
6 7 8
1 0.273792D-04 0.590307D-04 0.137023D-04
2 0.812038D-04-0.818649D-04-0.294303D-04
3 0.168997D-04-0.357720D-04-0.106323D-03
FCInt: Cartesian force constants:
1 2 3 4 5
1 0.276036D-01
2 0.466077D-03 0.230992D-01
3 -0.563721D-04 -0.870870D-03 0.201788D+00
4 -0.329136D-01 0.607779D-03 0.822606D-02 0.487300D+00
5 0.535995D-03 -0.353224D-01 -0.685606D-03 -0.145114D-01 0.592931D+00
6 0.701538D-02 0.584855D-03 -0.121896D+00 -0.297675D-01 0.401603D-03
7 0.298779D-02 -0.581274D-03 -0.983950D-03 -0.186880D+00 0.115958D-01
8 0.266859D-03 0.135152D-03 0.343295D-02 0.123721D-01 -0.746580D-01
9 -0.259812D-01 0.710672D-03 -0.326403D-01 -0.432695D-01 -0.269946D-02
10 0.432290D-03 -0.816634D-05 -0.365644D-03 -0.166795D-01 -0.318726D-01
11 0.533336D-03 0.812958D-03 -0.124482D-02 -0.117028D-01 -0.142240D-01
12 -0.136630D-02 -0.176581D-02 0.142951D-02 -0.261653D-02 -0.687244D-02
13 -0.402324D-02 0.172627D-03 -0.515112D-02 0.234126D-02 0.316278D-02
14 -0.620470D-03 0.103838D-02 -0.104993D-02 0.110686D-02 0.364599D-03
15 -0.201638D-02 0.111633D-03 0.647017D-03 0.781863D-03 0.450641D-03
16 0.178901D-02 -0.617758D-03 0.465752D-03 -0.184880D-01 0.232320D-01
17 -0.619494D-03 0.162160D-03 -0.888562D-04 0.639096D-03 0.273517D-02
18 0.282120D-03 0.639970D-03 0.185957D-02 -0.104495D-01 0.110123D-01
19 0.199712D-02 0.121703D-02 -0.115745D-02 -0.111416D+00 -0.106014D+00
20 0.207064D-02 0.507541D-02 -0.210273D-02 -0.105807D+00 -0.240870D+00
21 0.106324D-01 0.190280D-01 -0.256591D-01 0.349176D-01 0.622331D-01
22 0.212703D-02 -0.125631D-02 -0.977277D-03 -0.123264D+00 0.113872D+00
23 -0.263295D-02 0.499908D-02 0.260986D-02 0.117295D+00 -0.230957D+00
24 0.114903D-01 -0.184385D-01 -0.255290D-01 0.421776D-01 -0.638402D-01
6 7 8 9 10
6 0.333274D+00
7 -0.432402D-01 0.451223D+00
8 -0.450807D-02 -0.988994D-01 0.406726D+00
9 -0.843548D-01 -0.341434D-01 0.384040D-01 0.555472D+00
10 0.766044D-02 -0.482843D-01 -0.333544D-01 0.781518D-02 0.673548D-01
11 0.405562D-02 -0.316831D-01 -0.104585D+00 0.130810D-01 0.733357D-01
12 0.134014D-02 0.792053D-02 0.135887D-01 -0.369647D-01 -0.103183D-01
13 -0.278590D-01 -0.498072D-01 0.385184D-02 0.165275D-01 -0.431739D-02
14 0.150089D-02 0.393778D-02 -0.451751D-01 0.313262D-01 -0.100323D-01
15 -0.130219D-01 0.158895D-01 0.298159D-01 -0.315079D+00 0.722189D-03
16 0.124233D-01 -0.137250D+00 0.115160D+00 0.634744D-01 0.405810D-02
17 0.248096D-03 0.118129D+00 -0.182584D+00 -0.811912D-01 0.158824D-02
18 0.451135D-02 0.658329D-01 -0.831718D-01 -0.966670D-01 -0.199718D-02
19 0.340819D-01 -0.134814D-01 -0.248879D-01 0.713188D-02 -0.470944D-02
20 0.608494D-01 0.118001D-03 -0.785225D-03 -0.397837D-03 0.477578D-03
21 -0.576738D-01 -0.405723D-02 -0.903629D-02 0.392356D-02 -0.377785D-02
22 0.396858D-01 -0.185076D-01 0.254903D-01 0.844516D-02 0.214535D-02
23 -0.631323D-01 -0.261697D-02 0.925998D-03 0.766525D-03 -0.133952D-03
24 -0.621797D-01 -0.721806D-02 0.114746D-01 0.631056D-02 0.261178D-03
11 12 13 14 15
11 0.156672D+00
12 -0.228287D-01 0.281753D-01
13 -0.101700D-01 0.117530D-01 0.535670D-01
14 -0.167514D-01 0.228911D-01 0.519799D-02 0.545807D-01
15 0.133261D-02 0.249388D-02 -0.146178D-01 -0.327594D-01 0.334448D+00
16 -0.191427D-01 -0.424371D-02 0.606608D-03 0.766746D-03 -0.171232D-03
17 -0.257774D-01 -0.506089D-02 -0.232143D-02 0.557806D-02 0.123717D-02
18 0.777334D-02 0.332336D-02 0.181546D-01 -0.215947D-01 -0.104653D-01
19 -0.156191D-02 -0.159744D-02 0.109156D-02 0.509110D-04 -0.410803D-03
20 0.212194D-02 -0.184389D-03 -0.434184D-03 0.435695D-03 -0.491779D-03
21 -0.188322D-02 0.259010D-03 0.303384D-03 -0.350353D-03 0.536486D-03
22 0.391503D-03 0.468831D-03 0.541352D-03 -0.407492D-03 -0.177458D-03
23 0.173031D-02 0.232498D-03 0.540372D-03 -0.708900D-04 0.303305D-03
24 -0.285765D-03 -0.564684D-04 0.889412D-03 0.362536D-04 0.441262D-03
16 17 18 19 20
16 0.153272D+00
17 -0.117799D+00 0.198616D+00
18 -0.692276D-01 0.853600D-01 0.979009D-01
19 0.606552D-03 0.814205D-03 0.631909D-03 0.116268D+00
20 -0.376829D-03 0.253022D-03 -0.214048D-03 0.116571D+00 0.252422D+00
21 0.847216D-04 0.419946D-03 0.489645D-04 -0.334911D-01 -0.639092D-01
22 -0.459396D-02 -0.430861D-03 -0.322720D-02 0.964353D-02 -0.126198D-01
23 -0.122308D-02 0.101741D-02 0.194994D-03 0.138107D-01 -0.186534D-01
24 -0.280566D-02 -0.924275D-03 -0.511784D-03 -0.518887D-02 0.645059D-02
21 22 23 24
21 0.738573D-01
22 -0.461195D-02 0.131908D+00
23 -0.650213D-02 -0.125039D+00 0.241008D+00
24 0.470751D-02 -0.396059D-01 0.655273D-01 0.768176D-01
Internal force constants:
1 2 3 4 5
1 0.201788D+00
2 0.167526D-01 0.285896D+00
3 0.145100D-02 0.167592D-01 0.201468D+00
4 -0.109823D-02 0.531099D-02 0.492017D-02 0.338911D+00
5 0.412539D-03 0.499166D-02 0.487523D-02 0.280243D-02 0.344714D+00
6 0.494034D-02 0.533966D-02 -0.110569D-02 0.817822D-03 0.416257D-03
7 0.487318D-02 0.498332D-02 0.401251D-03 0.412063D-03 -0.882785D-03
8 -0.361820D-03 0.352147D-01 -0.268856D-02 0.534191D-02 -0.460150D-02
9 -0.291793D-02 0.350631D-01 -0.113992D-03 -0.108846D-02 -0.481542D-03
10 0.105896D-01 0.264303D-01 -0.276791D-01 0.575480D-02 -0.980377D-02
11 -0.289035D-02 0.348057D-01 -0.279724D-01 -0.103286D-01 0.452710D-02
12 -0.277109D-01 0.264305D-01 0.105905D-01 -0.965383D-04 0.922036D-03
13 -0.279946D-01 0.348218D-01 -0.289241D-02 -0.346332D-03 0.342677D-02
14 -0.410559D-02 0.769956D-02 -0.374619D-02 -0.208488D-02 0.372095D-02
15 -0.130595D-02 0.118209D-03 0.417043D-01 -0.100119D-01 -0.110830D-01
16 0.236991D-02 -0.444967D-02 -0.405694D-01 0.122636D-01 0.966509D-02
17 0.417048D-01 0.121553D-03 -0.131020D-02 0.728789D-03 -0.388214D-03
18 -0.405737D-01 -0.447189D-02 0.237619D-02 -0.400338D-03 -0.101701D-02
6 7 8 9 10
6 0.338829D+00
7 0.281227D-02 0.344627D+00
8 -0.802709D-03 -0.355180D-03 0.326011D+00
9 0.569493D-02 -0.464021D-02 0.588053D-02 0.323350D+00
10 -0.896881D-04 0.920860D-03 0.280672D-01 0.454118D-01 0.225929D+00
11 -0.334752D-03 0.342809D-02 -0.948876D-02 0.490887D-01 0.397577D-01
12 0.576399D-02 -0.980126D-02 0.459928D-01 0.294096D-01 -0.490070D-02
13 -0.103317D-01 0.452603D-02 0.488980D-01 -0.952494D-02 -0.451875D-02
14 -0.215389D-02 0.373901D-02 0.849964D-02 0.896156D-02 0.622186D-01
15 0.736646D-03 -0.396857D-03 -0.440703D-02 -0.593898D-01 -0.137044D-01
16 -0.405501D-03 -0.102777D-02 0.250097D-03 0.635576D-01 -0.500918D-01
17 -0.999991D-02 -0.110972D-01 -0.593216D-01 -0.434005D-02 -0.125864D-02
18 0.122702D-01 0.966248D-02 0.635493D-01 0.356007D-03 -0.107659D-02
11 12 13 14 15
11 0.228462D+00
12 -0.451807D-02 0.225994D+00
13 0.250482D-01 0.397008D-01 0.228521D+00
14 -0.586555D-01 0.623918D-01 -0.588666D-01 0.433508D+00
15 0.461348D-01 -0.126263D-02 -0.141146D-02 -0.107685D+00 0.191504D+00
16 0.130244D-01 -0.108509D-02 0.111369D-03 -0.105635D+00 -0.773880D-01
17 -0.141087D-02 -0.137576D-01 0.461381D-01 -0.107773D+00 0.121236D-03
18 0.995860D-04 -0.500952D-01 0.130893D-01 -0.105671D+00 0.815033D-03
16 17 18
16 0.186326D+00
17 0.807101D-03 0.191591D+00
18 0.413049D-02 -0.774862D-01 0.186400D+00
FROM PUTFF, CONTENTS OF FRCNST
1 2 3 4 5
1 0.338911D+00
2 0.280243D-02 0.344714D+00
3 0.817822D-03 0.416257D-03 0.338829D+00
4 0.412063D-03 -0.882785D-03 0.281227D-02 0.344627D+00
5 0.531099D-02 0.499166D-02 0.533966D-02 0.498332D-02 0.285896D+00
6 -0.109823D-02 0.412539D-03 0.494034D-02 0.487318D-02 0.167526D-01
7 0.492017D-02 0.487523D-02 -0.110569D-02 0.401251D-03 0.167592D-01
8 0.534191D-02 -0.460150D-02 -0.802709D-03 -0.355180D-03 0.352147D-01
9 -0.108846D-02 -0.481542D-03 0.569493D-02 -0.464021D-02 0.350631D-01
10 0.575480D-02 -0.980377D-02 -0.896881D-04 0.920860D-03 0.264303D-01
11 -0.103286D-01 0.452710D-02 -0.334752D-03 0.342809D-02 0.348057D-01
12 -0.965383D-04 0.922036D-03 0.576399D-02 -0.980126D-02 0.264305D-01
13 -0.346332D-03 0.342677D-02 -0.103317D-01 0.452603D-02 0.348218D-01
14 -0.208488D-02 0.372095D-02 -0.215389D-02 0.373901D-02 0.769956D-02
15 -0.100119D-01 -0.110830D-01 0.736646D-03 -0.396857D-03 0.118209D-03
16 0.122636D-01 0.966509D-02 -0.405501D-03 -0.102777D-02 -0.444967D-02
17 0.728789D-03 -0.388214D-03 -0.999991D-02 -0.110972D-01 0.121553D-03
18 -0.400338D-03 -0.101701D-02 0.122702D-01 0.966248D-02 -0.447189D-02
6 7 8 9 10
6 0.201788D+00
7 0.145100D-02 0.201468D+00
8 -0.361820D-03 -0.268856D-02 0.326011D+00
9 -0.291793D-02 -0.113992D-03 0.588053D-02 0.323350D+00
10 0.105896D-01 -0.276791D-01 0.280672D-01 0.454118D-01 0.225929D+00
11 -0.289035D-02 -0.279724D-01 -0.948876D-02 0.490887D-01 0.397577D-01
12 -0.277109D-01 0.105905D-01 0.459928D-01 0.294096D-01 -0.490070D-02
13 -0.279946D-01 -0.289241D-02 0.488980D-01 -0.952494D-02 -0.451875D-02
14 -0.410559D-02 -0.374619D-02 0.849964D-02 0.896156D-02 0.622186D-01
15 -0.130595D-02 0.417043D-01 -0.440703D-02 -0.593898D-01 -0.137044D-01
16 0.236991D-02 -0.405694D-01 0.250097D-03 0.635576D-01 -0.500918D-01
17 0.417048D-01 -0.131020D-02 -0.593216D-01 -0.434005D-02 -0.125864D-02
18 -0.405737D-01 0.237619D-02 0.635493D-01 0.356007D-03 -0.107659D-02
11 12 13 14 15
11 0.228462D+00
12 -0.451807D-02 0.225994D+00
13 0.250482D-01 0.397008D-01 0.228521D+00
14 -0.586555D-01 0.623918D-01 -0.588666D-01 0.433508D+00
15 0.461348D-01 -0.126263D-02 -0.141146D-02 -0.107685D+00 0.191504D+00
16 0.130244D-01 -0.108509D-02 0.111369D-03 -0.105635D+00 -0.773880D-01
17 -0.141087D-02 -0.137576D-01 0.461381D-01 -0.107773D+00 0.121236D-03
18 0.995860D-04 -0.500952D-01 0.130893D-01 -0.105671D+00 0.815033D-03
16 17 18
16 0.186326D+00
17 0.807101D-03 0.191591D+00
18 0.413049D-02 -0.774862D-01 0.186400D+00
Force constants in internal coordinates:
1 2 3 4 5
1 0.201788D+00
2 0.167526D-01 0.285896D+00
3 0.145100D-02 0.167592D-01 0.201468D+00
4 -0.109823D-02 0.531099D-02 0.492017D-02 0.338911D+00
5 0.412539D-03 0.499166D-02 0.487523D-02 0.280243D-02 0.344714D+00
6 0.494034D-02 0.533966D-02 -0.110569D-02 0.817822D-03 0.416257D-03
7 0.487318D-02 0.498332D-02 0.401251D-03 0.412063D-03 -0.882785D-03
8 -0.361820D-03 0.352147D-01 -0.268856D-02 0.534191D-02 -0.460150D-02
9 -0.291793D-02 0.350631D-01 -0.113992D-03 -0.108846D-02 -0.481542D-03
10 0.105896D-01 0.264303D-01 -0.276791D-01 0.575480D-02 -0.980377D-02
11 -0.289035D-02 0.348057D-01 -0.279724D-01 -0.103286D-01 0.452710D-02
12 -0.277109D-01 0.264305D-01 0.105905D-01 -0.965383D-04 0.922036D-03
13 -0.279946D-01 0.348218D-01 -0.289241D-02 -0.346332D-03 0.342677D-02
14 -0.410559D-02 0.769956D-02 -0.374619D-02 -0.208488D-02 0.372095D-02
15 -0.130595D-02 0.118209D-03 0.417043D-01 -0.100119D-01 -0.110830D-01
16 0.236991D-02 -0.444967D-02 -0.405694D-01 0.122636D-01 0.966509D-02
17 0.417048D-01 0.121553D-03 -0.131020D-02 0.728789D-03 -0.388214D-03
18 -0.405737D-01 -0.447189D-02 0.237619D-02 -0.400338D-03 -0.101701D-02
6 7 8 9 10
6 0.338829D+00
7 0.281227D-02 0.344627D+00
8 -0.802709D-03 -0.355180D-03 0.326011D+00
9 0.569493D-02 -0.464021D-02 0.588053D-02 0.323350D+00
10 -0.896881D-04 0.920860D-03 0.280672D-01 0.454118D-01 0.225929D+00
11 -0.334752D-03 0.342809D-02 -0.948876D-02 0.490887D-01 0.397577D-01
12 0.576399D-02 -0.980126D-02 0.459928D-01 0.294096D-01 -0.490070D-02
13 -0.103317D-01 0.452603D-02 0.488980D-01 -0.952494D-02 -0.451875D-02
14 -0.215389D-02 0.373901D-02 0.849964D-02 0.896156D-02 0.622186D-01
15 0.736646D-03 -0.396857D-03 -0.440703D-02 -0.593898D-01 -0.137044D-01
16 -0.405501D-03 -0.102777D-02 0.250097D-03 0.635576D-01 -0.500918D-01
17 -0.999991D-02 -0.110972D-01 -0.593216D-01 -0.434005D-02 -0.125864D-02
18 0.122702D-01 0.966248D-02 0.635493D-01 0.356007D-03 -0.107659D-02
11 12 13 14 15
11 0.228462D+00
12 -0.451807D-02 0.225994D+00
13 0.250482D-01 0.397008D-01 0.228521D+00
14 -0.586555D-01 0.623918D-01 -0.588666D-01 0.433508D+00
15 0.461348D-01 -0.126263D-02 -0.141146D-02 -0.107685D+00 0.191504D+00
16 0.130244D-01 -0.108509D-02 0.111369D-03 -0.105635D+00 -0.773880D-01
17 -0.141087D-02 -0.137576D-01 0.461381D-01 -0.107773D+00 0.121236D-03
18 0.995860D-04 -0.500952D-01 0.130893D-01 -0.105671D+00 0.815033D-03
16 17 18
16 0.186326D+00
17 0.807101D-03 0.191591D+00
18 0.413049D-02 -0.774862D-01 0.186400D+00
Final forces over variables, Energy=-9.99098665D+02:
4.33986854D-05-4.95063486D-05 2.99368269D-05-6.18386820D-05
3.66984868D-06 2.70423278D-04 1.83700484D-04 1.49514854D-05
6.53016645D-06-1.25303807D-04 1.10768088D-04-1.09649395D-04
1.14269303D-04-1.60834588D-04-1.26270013D-04 9.12160936D-05
-1.71257442D-04 1.41091735D-04
Leave Link 716 at Mon Dec 8 16:20:09 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 28
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
The second derivative matrix:
CH35 CH36 CH27 CH28 CC
CH35 0.33891
CH36 0.00280 0.34471
CH27 0.00082 0.00042 0.33883
CH28 0.00041 -0.00088 0.00281 0.34463
CC 0.00531 0.00499 0.00534 0.00498 0.28590
CCl1 -0.00110 0.00041 0.00494 0.00487 0.01675
CCl2 0.00492 0.00488 -0.00111 0.00040 0.01676
ClCC1 0.00534 -0.00460 -0.00080 -0.00036 0.03521
CCCl2 -0.00109 -0.00048 0.00569 -0.00464 0.03506
CCH1 0.00575 -0.00980 -0.00009 0.00092 0.02643
CCH2 -0.01033 0.00453 -0.00033 0.00343 0.03481
CCH3 -0.00010 0.00092 0.00576 -0.00980 0.02643
CCH4 -0.00035 0.00343 -0.01033 0.00453 0.03482
ClCCCl -0.00208 0.00372 -0.00215 0.00374 0.00770
A1 -0.01001 -0.01108 0.00074 -0.00040 0.00012
A2 0.01226 0.00967 -0.00041 -0.00103 -0.00445
A3 0.00073 -0.00039 -0.01000 -0.01110 0.00012
A4 -0.00040 -0.00102 0.01227 0.00966 -0.00447
CCl1 CCl2 ClCC1 CCCl2 CCH1
CCl1 0.20179
CCl2 0.00145 0.20147
ClCC1 -0.00036 -0.00269 0.32601
CCCl2 -0.00292 -0.00011 0.00588 0.32335
CCH1 0.01059 -0.02768 0.02807 0.04541 0.22593
CCH2 -0.00289 -0.02797 -0.00949 0.04909 0.03976
CCH3 -0.02771 0.01059 0.04599 0.02941 -0.00490
CCH4 -0.02799 -0.00289 0.04890 -0.00952 -0.00452
ClCCCl -0.00411 -0.00375 0.00850 0.00896 0.06222
A1 -0.00131 0.04170 -0.00441 -0.05939 -0.01370
A2 0.00237 -0.04057 0.00025 0.06356 -0.05009
A3 0.04170 -0.00131 -0.05932 -0.00434 -0.00126
A4 -0.04057 0.00238 0.06355 0.00036 -0.00108
CCH2 CCH3 CCH4 ClCCCl A1
CCH2 0.22846
CCH3 -0.00452 0.22599
CCH4 0.02505 0.03970 0.22852
ClCCCl -0.05866 0.06239 -0.05887 0.43351
A1 0.04613 -0.00126 -0.00141 -0.10768 0.19150
A2 0.01302 -0.00109 0.00011 -0.10563 -0.07739
A3 -0.00141 -0.01376 0.04614 -0.10777 0.00012
A4 0.00010 -0.05010 0.01309 -0.10567 0.00082
A2 A3 A4
A2 0.18633
A3 0.00081 0.19159
A4 0.00413 -0.07749 0.18640
Eigenvalues --- 0.00734 0.07061 0.11136 0.11404 0.14534
Eigenvalues --- 0.19648 0.21907 0.24620 0.25487 0.29000
Eigenvalues --- 0.33231 0.33981 0.34302 0.35059 0.35292
Eigenvalues --- 0.39676 0.44269 0.59041
Angle between quadratic step and forces= 66.71 degrees.
Linear search not attempted -- first point.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
CH35 2.06105 0.00004 0.00000 0.00014 0.00014 2.06119
CH36 2.05650 -0.00005 0.00000 -0.00022 -0.00022 2.05628
CH27 2.06114 0.00003 0.00000 0.00006 0.00006 2.06120
CH28 2.05656 -0.00006 0.00000 -0.00027 -0.00027 2.05628
CC 2.85710 0.00000 0.00000 -0.00025 -0.00025 2.85685
CCl1 3.41758 0.00027 0.00000 0.00179 0.00179 3.41937
CCl2 3.41830 0.00018 0.00000 0.00115 0.00115 3.41945
ClCC1 1.97147 0.00001 0.00000 -0.00012 -0.00012 1.97134
CCCl2 1.97099 0.00001 0.00000 0.00003 0.00003 1.97102
CCH1 1.90596 -0.00013 0.00000 -0.00066 -0.00066 1.90530
CCH2 1.94860 0.00011 0.00000 0.00080 0.00080 1.94939
CCH3 1.90570 -0.00011 0.00000 -0.00042 -0.00042 1.90528
CCH4 1.94836 0.00011 0.00000 0.00092 0.00092 1.94928
ClCCCl 1.22153 -0.00016 0.00000 -0.00581 -0.00581 1.21572
A1 3.28350 -0.00013 0.00000 -0.00656 -0.00656 3.27694
A2 -0.88389 0.00009 0.00000 -0.00542 -0.00542 -0.88930
A3 3.28387 -0.00017 0.00000 -0.00684 -0.00684 3.27704
A4 -0.88440 0.00014 0.00000 -0.00499 -0.00499 -0.88939
Item Value Threshold Converged?
Maximum Force 0.000270 0.000450 YES
RMS Force 0.000122 0.000300 YES
Maximum Displacement 0.006837 0.001800 NO
RMS Displacement 0.003203 0.001200 NO
Predicted change in Energy=-1.392666D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Dec 8 16:20:09 2003, MaxMem= 6291456 cpu: 0.0
(Enter /usr/local/gauss/g98/l9999.exe)
Test job not archived.
1\1\GINC-PHYSCHEM6\Freq\RB3LYP\6-311+G(d,p)\C2H4Cl2\SHINO\08-Dec-2003\
1\\#P B3LYP/6-311+G** FREQ GEOM=CHECK GUESS=READ IOP(7/33=1)\\gauche-1
,2-dichloroethane(IR)\\0,1\Cl\C,1,CCl1\C,2,CC,1,ClCC1\Cl,3,CCl2,2,CCCl
2,1,ClCCCl,0\H,3,CH35,2,CCH1,1,A1,0\H,3,CH36,2,CCH2,1,A2,0\H,2,CH27,3,
CCH3,4,A3,0\H,2,CH28,3,CCH4,4,A4,0\\CH35=1.09066243\CH36=1.08825266\CH
27=1.09070991\CH28=1.08828351\CC=1.51191346\CCl1=1.80850686\CCl2=1.808
88454\ClCC1=112.95664525\CCCl2=112.92931558\CCH1=109.20369473\CCH2=111
.64639298\CCH3=109.18851481\CCH4=111.6329203\ClCCCl=69.98862335\A1=188
.13070102\A2=-50.64295757\A3=188.152029\A4=-50.67229284\\Version=x86-L
inux-G98RevA.9\HF=-999.0986647\RMSD=8.296e-09\RMSF=1.440e-04\Dipole=-0
.366488,-0.6581739,0.8651294\DipoleDeriv=-0.1895736,0.0040841,-0.03476
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A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST
TIME HE BITES OFF MORE THAN HE CAN CHEW.
Job cpu time: 0 days 0 hours 24 minutes 23.3 seconds.
File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 6 Scr= 1
Normal termination of Gaussian 98.