Log. File1Ethylene
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74355/Gau-22007.inp -scrdir=/home/scan-user-1/run/74355/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 22008.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 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 FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
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 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
******************************************
Gaussian 09: EM64L-G09RevC.01 23-Sep-2011
12-Mar-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.4015077.cx1b/rwf
---------------------------
# opt am1 geom=connectivity
---------------------------
1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=2,16=1,25=1,41=700000,71=1/1,2,3;
4/35=1/1;
5/5=2,35=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3;
4/5=5,16=3,35=1/1;
5/5=2,35=1,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C -0.29508 0.2459 0.
C 1.03083 0.2459 0.
H -0.83008 1.17255 0.
H 1.62442 -0.67814 -0.00002
H 1.62445 1.16992 0.00003
H -0.83008 -0.68075 0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3259 estimate D2E/DX2 !
! R2 R(1,3) 1.07 estimate D2E/DX2 !
! R3 R(1,6) 1.07 estimate D2E/DX2 !
! R4 R(2,4) 1.0983 estimate D2E/DX2 !
! R5 R(2,5) 1.0983 estimate D2E/DX2 !
! A1 A(2,1,3) 120.0 estimate D2E/DX2 !
! A2 A(2,1,6) 120.0 estimate D2E/DX2 !
! A3 A(3,1,6) 120.0 estimate D2E/DX2 !
! A4 A(1,2,4) 122.7159 estimate D2E/DX2 !
! A5 A(1,2,5) 122.718 estimate D2E/DX2 !
! A6 A(4,2,5) 114.5661 estimate D2E/DX2 !
! D1 D(3,1,2,4) -179.9988 estimate D2E/DX2 !
! D2 D(3,1,2,5) 0.0016 estimate D2E/DX2 !
! D3 D(6,1,2,4) 0.0012 estimate D2E/DX2 !
! D4 D(6,1,2,5) -179.9984 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 25 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.295082 0.245902 0.000000
2 6 0 1.030834 0.245902 0.000000
3 1 0 -0.830082 1.172549 0.000000
4 1 0 1.624419 -0.678136 -0.000019
5 1 0 1.624450 1.169916 0.000026
6 1 0 -0.830082 -0.680746 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.325916 0.000000
3 H 1.070000 2.078866 0.000000
4 H 2.130336 1.098267 3.074022 0.000000
5 H 2.130353 1.098263 2.454533 1.848052 0.000000
6 H 1.070000 2.078866 1.853294 2.454502 3.074032
6
6 H 0.000000
Stoichiometry C2H4
Framework group C1[X(C2H4)]
Deg. of freedom 12
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 6 0 0.670283 -0.000001 0.000000
2 6 0 -0.655633 -0.000002 0.000000
3 1 0 1.205283 -0.926648 0.000000
4 1 0 -1.249218 0.924036 -0.000019
5 1 0 -1.249249 -0.924016 0.000026
6 1 0 1.205283 0.926646 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 146.4103299 30.4022538 25.1747015
Standard basis: VSTO-6G (5D, 7F)
There are 12 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
12 basis functions, 72 primitive gaussians, 12 cartesian basis functions
6 alpha electrons 6 beta electrons
nuclear repulsion energy 27.2347555292 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 12 RedAO= F NBF= 12
NBsUse= 12 1.00D-04 NBFU= 12
Simple Huckel Guess.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=878938.
SCF Done: E(RAM1) = 0.279092366852E-01 A.U. after 10 cycles
Convg = 0.7742D-08 -V/T = 1.0039
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -1.22671 -0.80628 -0.58831 -0.52290 -0.43958
Alpha occ. eigenvalues -- -0.38851
Alpha virt. eigenvalues -- 0.05197 0.15190 0.16417 0.18779 0.20764
Alpha virt. eigenvalues -- 0.21132
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.214201 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.222151 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.889502 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.892324 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.892320 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889501
Mulliken atomic charges:
1
1 C -0.214201
2 C -0.222151
3 H 0.110498
4 H 0.107676
5 H 0.107680
6 H 0.110499
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.006796
2 C -0.006796
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0350 Y= 0.0000 Z= 0.0000 Tot= 0.0350
N-N= 2.723475552923D+01 E-N=-3.936267186081D+01 KE=-7.106418210976D+00
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.024304171 0.000001754 -0.000000091
2 6 0.007112004 -0.000003603 0.000000586
3 1 -0.016099802 0.014504254 0.000000584
4 1 0.000392224 0.000049555 0.000000411
5 1 0.000391029 -0.000047725 -0.000000834
6 1 -0.016099626 -0.014504236 -0.000000656
-------------------------------------------------------------------
Cartesian Forces: Max 0.024304171 RMS 0.009371152
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.020610954 RMS 0.008304173
Search for a local minimum.
Step number 1 out of a maximum of 25
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 R3 R4 R5
R1 0.60481
R2 0.00000 0.37230
R3 0.00000 0.00000 0.37230
R4 0.00000 0.00000 0.00000 0.33875
R5 0.00000 0.00000 0.00000 0.00000 0.33875
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
A5 0.00000 0.00000 0.00000 0.00000 0.00000
A6 0.00000 0.00000 0.00000 0.00000 0.00000
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
D4 0.00000 0.00000 0.00000 0.00000 0.00000
A1 A2 A3 A4 A5
A1 0.16000
A2 0.00000 0.16000
A3 0.00000 0.00000 0.16000
A4 0.00000 0.00000 0.00000 0.16000
A5 0.00000 0.00000 0.00000 0.00000 0.16000
A6 0.00000 0.00000 0.00000 0.00000 0.00000
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
D4 0.00000 0.00000 0.00000 0.00000 0.00000
A6 D1 D2 D3 D4
A6 0.16000
D1 0.00000 0.03069
D2 0.00000 0.00000 0.03069
D3 0.00000 0.00000 0.00000 0.03069
D4 0.00000 0.00000 0.00000 0.00000 0.03069
ITU= 0
Eigenvalues --- 0.03069 0.03069 0.03069 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.37230
Eigenvalues --- 0.37230 0.60481
RFO step: Lambda=-3.11609149D-03 EMin= 3.06874503D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.02713986 RMS(Int)= 0.00054118
Iteration 2 RMS(Cart)= 0.00059265 RMS(Int)= 0.00000026
Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.50562 0.00790 0.00000 0.01299 0.01299 2.51861
R2 2.02201 0.02061 0.00000 0.05490 0.05490 2.07691
R3 2.02201 0.02061 0.00000 0.05490 0.05490 2.07691
R4 2.07542 0.00017 0.00000 0.00050 0.00050 2.07592
R5 2.07542 0.00017 0.00000 0.00050 0.00050 2.07592
A1 2.09440 0.00451 0.00000 0.02765 0.02765 2.12204
A2 2.09440 0.00451 0.00000 0.02765 0.02765 2.12204
A3 2.09440 -0.00902 0.00000 -0.05529 -0.05529 2.03910
A4 2.14180 0.00025 0.00000 0.00152 0.00152 2.14332
A5 2.14183 0.00024 0.00000 0.00150 0.00150 2.14333
A6 1.99956 -0.00049 0.00000 -0.00302 -0.00302 1.99654
D1 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158
D2 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001
D3 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001
D4 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159
Item Value Threshold Converged?
Maximum Force 0.020611 0.000450 NO
RMS Force 0.008304 0.000300 NO
Maximum Displacement 0.058650 0.001800 NO
RMS Displacement 0.027267 0.001200 NO
Predicted change in Energy=-1.574866D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.285488 0.245902 0.000001
2 6 0 1.047300 0.245896 0.000003
3 1 0 -0.861112 1.182157 0.000007
4 1 0 1.642430 -0.677461 -0.000013
5 1 0 1.642446 1.169241 0.000017
6 1 0 -0.861118 -0.690350 -0.000008
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.332789 0.000000
3 H 1.099053 2.125705 0.000000
4 H 2.137631 1.098530 3.118638 0.000000
5 H 2.137635 1.098528 2.503591 1.846703 0.000000
6 H 1.099052 2.125704 1.872507 2.503581 3.118639
6
6 H 0.000000
Stoichiometry C2H4
Framework group C1[X(C2H4)]
Deg. of freedom 12
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 6 0 0.668833 0.000000 -0.000001
2 6 0 -0.663955 -0.000001 0.000001
3 1 0 1.244461 -0.936253 0.000005
4 1 0 -1.259089 0.923354 -0.000014
5 1 0 -1.259097 -0.923348 0.000016
6 1 0 1.244459 0.936254 -0.000010
---------------------------------------------------------------------
Rotational constants (GHZ): 145.0006062 29.7717818 24.7002770
Standard basis: VSTO-6G (5D, 7F)
There are 12 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
12 basis functions, 72 primitive gaussians, 12 cartesian basis functions
6 alpha electrons 6 beta electrons
nuclear repulsion energy 27.1063965136 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 12 RedAO= F NBF= 12
NBsUse= 12 1.00D-04 NBFU= 12
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=878938.
SCF Done: E(RAM1) = 0.263568531618E-01 A.U. after 10 cycles
Convg = 0.2786D-08 -V/T = 1.0037
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.011819798 0.000000393 -0.000000086
2 6 -0.007554691 -0.000001425 -0.000000252
3 1 -0.001544748 -0.002417541 0.000000254
4 1 -0.000587790 0.000142161 0.000000316
5 1 -0.000587706 -0.000141065 -0.000000109
6 1 -0.001544862 0.002417476 -0.000000123
-------------------------------------------------------------------
Cartesian Forces: Max 0.011819798 RMS 0.003447814
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.008730188 RMS 0.002574224
Search for a local minimum.
Step number 2 out of a maximum of 25
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -1.55D-03 DEPred=-1.57D-03 R= 9.86D-01
SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D-01 3.1173D-01
Trust test= 9.86D-01 RLast= 1.04D-01 DXMaxT set to 3.12D-01
The second derivative matrix:
R1 R2 R3 R4 R5
R1 0.67473
R2 0.06618 0.39227
R3 0.06618 0.01997 0.39227
R4 0.00286 0.00321 0.00321 0.33886
R5 0.00286 0.00320 0.00320 0.00011 0.33886
A1 0.00345 -0.00997 -0.00997 0.00030 0.00030
A2 0.00345 -0.00997 -0.00997 0.00030 0.00030
A3 -0.00691 0.01994 0.01994 -0.00059 -0.00059
A4 0.00228 0.00220 0.00220 0.00009 0.00009
A5 0.00228 0.00221 0.00221 0.00009 0.00009
A6 -0.00456 -0.00441 -0.00441 -0.00019 -0.00019
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
D4 0.00000 0.00000 0.00000 0.00000 0.00000
A1 A2 A3 A4 A5
A1 0.15606
A2 -0.00394 0.15606
A3 0.00787 0.00787 0.14425
A4 0.00013 0.00013 -0.00025 0.16007
A5 0.00013 0.00013 -0.00026 0.00007 0.16007
A6 -0.00025 -0.00025 0.00051 -0.00015 -0.00015
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
D4 0.00000 0.00000 0.00000 0.00000 0.00000
A6 D1 D2 D3 D4
A6 0.16030
D1 0.00000 0.03069
D2 0.00000 0.00000 0.03069
D3 0.00000 0.00000 0.00000 0.03069
D4 0.00000 0.00000 0.00000 0.00000 0.03069
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.03069 0.03069 0.03069 0.13125 0.16000
Eigenvalues --- 0.16000 0.16029 0.33845 0.33875 0.37230
Eigenvalues --- 0.38788 0.70489
RFO step: Lambda=-2.65623846D-04 EMin= 3.06874501D-02
Quartic linear search produced a step of 0.01471.
Iteration 1 RMS(Cart)= 0.00731824 RMS(Int)= 0.00007099
Iteration 2 RMS(Cart)= 0.00006861 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.51861 -0.00873 0.00019 -0.01374 -0.01354 2.50506
R2 2.07691 -0.00125 0.00081 0.00042 0.00123 2.07814
R3 2.07691 -0.00125 0.00081 0.00042 0.00123 2.07814
R4 2.07592 -0.00044 0.00001 -0.00128 -0.00127 2.07465
R5 2.07592 -0.00044 0.00001 -0.00127 -0.00127 2.07465
A1 2.12204 0.00179 0.00041 0.01326 0.01366 2.13571
A2 2.12204 0.00179 0.00041 0.01326 0.01366 2.13571
A3 2.03910 -0.00358 -0.00081 -0.02652 -0.02733 2.01177
A4 2.14332 -0.00029 0.00002 -0.00172 -0.00170 2.14162
A5 2.14333 -0.00029 0.00002 -0.00173 -0.00170 2.14162
A6 1.99654 0.00058 -0.00004 0.00344 0.00340 1.99994
D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159
D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000
D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000
D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
Item Value Threshold Converged?
Maximum Force 0.008730 0.000450 NO
RMS Force 0.002574 0.000300 NO
Maximum Displacement 0.016233 0.001800 NO
RMS Displacement 0.007348 0.001200 NO
Predicted change in Energy=-1.328213D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.276898 0.245902 0.000000
2 6 0 1.048723 0.245894 0.000002
3 1 0 -0.865607 1.174754 0.000011
4 1 0 1.641922 -0.677907 -0.000009
5 1 0 1.641933 1.169688 0.000015
6 1 0 -0.865616 -0.682945 -0.000011
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.325621 0.000000
3 H 1.099702 2.127778 0.000000
4 H 2.129623 1.097859 3.117700 0.000000
5 H 2.129623 1.097858 2.507546 1.847595 0.000000
6 H 1.099702 2.127778 1.857699 2.507544 3.117700
6
6 H 0.000000
Stoichiometry C2H4
Framework group C1[X(C2H4)]
Deg. of freedom 12
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 6 0 0.663372 0.000000 -0.000001
2 6 0 -0.662249 0.000000 0.000001
3 1 0 1.252086 -0.928849 0.000010
4 1 0 -1.255454 0.923798 -0.000009
5 1 0 -1.255454 -0.923797 0.000014
6 1 0 1.252085 0.928850 -0.000012
---------------------------------------------------------------------
Rotational constants (GHZ): 146.0977527 29.9384430 24.8468175
Standard basis: VSTO-6G (5D, 7F)
There are 12 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
12 basis functions, 72 primitive gaussians, 12 cartesian basis functions
6 alpha electrons 6 beta electrons
nuclear repulsion energy 27.1317872058 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 12 RedAO= F NBF= 12
NBsUse= 12 1.00D-04 NBFU= 12
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=878938.
SCF Done: E(RAM1) = 0.262057381877E-01 A.U. after 9 cycles
Convg = 0.3181D-08 -V/T = 1.0037
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000624933 -0.000000015 0.000000131
2 6 0.000557035 -0.000000210 0.000000095
3 1 -0.000201593 -0.001438689 -0.000000057
4 1 0.000235522 -0.000240806 -0.000000032
5 1 0.000235598 0.000241012 -0.000000069
6 1 -0.000201630 0.001438708 -0.000000068
-------------------------------------------------------------------
Cartesian Forces: Max 0.001438708 RMS 0.000534836
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001302964 RMS 0.000647392
Search for a local minimum.
Step number 3 out of a maximum of 25
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2 3
DE= -1.51D-04 DEPred=-1.33D-04 R= 1.14D+00
SS= 1.41D+00 RLast= 3.64D-02 DXNew= 5.2426D-01 1.0930D-01
Trust test= 1.14D+00 RLast= 3.64D-02 DXMaxT set to 3.12D-01
The second derivative matrix:
R1 R2 R3 R4 R5
R1 0.78051
R2 0.02277 0.40047
R3 0.02276 0.02817 0.40047
R4 0.01876 -0.00077 -0.00077 0.34058
R5 0.01876 -0.00078 -0.00078 0.00183 0.34058
A1 0.01060 -0.00434 -0.00434 -0.00086 -0.00087
A2 0.01060 -0.00434 -0.00434 -0.00086 -0.00087
A3 -0.02120 0.00868 0.00868 0.00172 0.00173
A4 0.00629 0.00068 0.00068 0.00066 0.00066
A5 0.00629 0.00068 0.00068 0.00066 0.00066
A6 -0.01259 -0.00136 -0.00136 -0.00133 -0.00133
D1 0.00001 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
D4 -0.00001 0.00000 0.00000 0.00000 0.00000
A1 A2 A3 A4 A5
A1 0.14908
A2 -0.01092 0.14908
A3 0.02184 0.02184 0.11632
A4 0.00029 0.00029 -0.00057 0.16022
A5 0.00029 0.00029 -0.00058 0.00022 0.16023
A6 -0.00058 -0.00058 0.00116 -0.00045 -0.00045
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
D4 0.00000 0.00000 0.00000 0.00000 0.00000
A6 D1 D2 D3 D4
A6 0.16090
D1 0.00000 0.03069
D2 0.00000 0.00000 0.03069
D3 0.00000 0.00000 0.00000 0.03069
D4 0.00000 0.00000 0.00000 0.00000 0.03069
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.03069 0.03069 0.03069 0.09262 0.16000
Eigenvalues --- 0.16000 0.16096 0.33875 0.34079 0.37230
Eigenvalues --- 0.42678 0.78624
RFO step: Lambda=-2.66548406D-05 EMin= 3.06874497D-02
Quartic linear search produced a step of 0.15166.
Iteration 1 RMS(Cart)= 0.00478979 RMS(Int)= 0.00001683
Iteration 2 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.50506 0.00103 -0.00205 0.00292 0.00086 2.50592
R2 2.07814 -0.00111 0.00019 -0.00242 -0.00223 2.07591
R3 2.07814 -0.00111 0.00019 -0.00242 -0.00223 2.07591
R4 2.07465 0.00033 -0.00019 0.00120 0.00100 2.07566
R5 2.07465 0.00033 -0.00019 0.00120 0.00101 2.07566
A1 2.13571 0.00065 0.00207 0.00448 0.00655 2.14226
A2 2.13571 0.00065 0.00207 0.00448 0.00655 2.14226
A3 2.01177 -0.00130 -0.00414 -0.00896 -0.01310 1.99867
A4 2.14162 0.00005 -0.00026 0.00046 0.00020 2.14183
A5 2.14162 0.00005 -0.00026 0.00046 0.00020 2.14183
A6 1.99994 -0.00009 0.00052 -0.00092 -0.00040 1.99953
D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159
Item Value Threshold Converged?
Maximum Force 0.001303 0.000450 NO
RMS Force 0.000647 0.000300 NO
Maximum Displacement 0.009201 0.001800 NO
RMS Displacement 0.004791 0.001200 NO
Predicted change in Energy=-1.617794D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.275473 0.245901 0.000001
2 6 0 1.050604 0.245894 0.000003
3 1 0 -0.869615 1.169885 0.000011
4 1 0 1.644278 -0.678234 -0.000008
5 1 0 1.644288 1.170015 0.000013
6 1 0 -0.869625 -0.678076 -0.000012
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.326078 0.000000
3 H 1.098522 2.130963 0.000000
4 H 2.130604 1.098390 3.120129 0.000000
5 H 2.130603 1.098390 2.513903 1.848250 0.000000
6 H 1.098522 2.130963 1.847961 2.513904 3.120129
6
6 H 0.000000
Stoichiometry C2H4
Framework group C1[X(C2H4)]
Deg. of freedom 12
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 6 0 0.662980 0.000000 -0.000001
2 6 0 -0.663097 0.000000 0.000001
3 1 0 1.257127 -0.923981 0.000009
4 1 0 -1.256777 0.924124 -0.000010
5 1 0 -1.256776 -0.924125 0.000012
6 1 0 1.257127 0.923981 -0.000014
---------------------------------------------------------------------
Rotational constants (GHZ): 146.8177544 29.8686434 24.8193817
Standard basis: VSTO-6G (5D, 7F)
There are 12 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
12 basis functions, 72 primitive gaussians, 12 cartesian basis functions
6 alpha electrons 6 beta electrons
nuclear repulsion energy 27.1288760162 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 12 RedAO= F NBF= 12
NBsUse= 12 1.00D-04 NBFU= 12
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=878938.
SCF Done: E(RAM1) = 0.261904301633E-01 A.U. after 8 cycles
Convg = 0.3738D-08 -V/T = 1.0037
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000008532 -0.000000086 -0.000000120
2 6 -0.000198171 0.000000147 -0.000000105
3 1 0.000147732 -0.000102165 0.000000036
4 1 -0.000052919 0.000062612 0.000000034
5 1 -0.000052919 -0.000062707 0.000000075
6 1 0.000147745 0.000102198 0.000000080
-------------------------------------------------------------------
Cartesian Forces: Max 0.000198171 RMS 0.000080737
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000304009 RMS 0.000107909
Search for a local minimum.
Step number 4 out of a maximum of 25
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4
DE= -1.53D-05 DEPred=-1.62D-05 R= 9.46D-01
SS= 1.41D+00 RLast= 1.64D-02 DXNew= 5.2426D-01 4.9330D-02
Trust test= 9.46D-01 RLast= 1.64D-02 DXMaxT set to 3.12D-01
The second derivative matrix:
R1 R2 R3 R4 R5
R1 0.80508
R2 0.02894 0.38473
R3 0.02894 0.01243 0.38473
R4 0.02305 0.00059 0.00059 0.34182
R5 0.02304 0.00059 0.00059 0.00308 0.34183
A1 0.01812 -0.00211 -0.00211 0.00119 0.00119
A2 0.01812 -0.00211 -0.00211 0.00119 0.00119
A3 -0.03623 0.00423 0.00423 -0.00238 -0.00237
A4 0.00718 0.00106 0.00106 0.00080 0.00080
A5 0.00717 0.00106 0.00106 0.00080 0.00080
A6 -0.01435 -0.00212 -0.00212 -0.00159 -0.00159
D1 0.00001 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
D4 -0.00001 0.00000 0.00000 0.00000 0.00000
A1 A2 A3 A4 A5
A1 0.15041
A2 -0.00959 0.15041
A3 0.01917 0.01918 0.12165
A4 0.00047 0.00047 -0.00095 0.16025
A5 0.00048 0.00048 -0.00095 0.00025 0.16025
A6 -0.00095 -0.00095 0.00190 -0.00051 -0.00051
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
D4 0.00000 0.00000 0.00000 0.00000 0.00000
A6 D1 D2 D3 D4
A6 0.16102
D1 0.00000 0.03069
D2 0.00000 0.00000 0.03069
D3 0.00000 0.00000 0.00000 0.03069
D4 0.00000 0.00000 0.00000 0.00000 0.03069
ITU= 1 1 1 0
Eigenvalues --- 0.03069 0.03069 0.03069 0.09928 0.16000
Eigenvalues --- 0.16000 0.16105 0.33875 0.34256 0.37230
Eigenvalues --- 0.39365 0.81459
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3
RFO step: Lambda=-2.40628591D-07.
DidBck=F Rises=F RFO-DIIS coefs: 0.95341 0.04659
Iteration 1 RMS(Cart)= 0.00039036 RMS(Int)= 0.00000009
Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.50592 -0.00030 -0.00004 -0.00024 -0.00028 2.50565
R2 2.07591 -0.00017 0.00010 -0.00051 -0.00041 2.07550
R3 2.07591 -0.00017 0.00010 -0.00051 -0.00041 2.07550
R4 2.07566 -0.00008 -0.00005 -0.00016 -0.00021 2.07545
R5 2.07566 -0.00008 -0.00005 -0.00016 -0.00021 2.07545
A1 2.14226 -0.00005 -0.00031 -0.00012 -0.00043 2.14183
A2 2.14226 -0.00005 -0.00031 -0.00012 -0.00043 2.14183
A3 1.99867 0.00010 0.00061 0.00025 0.00086 1.99953
A4 2.14183 -0.00001 -0.00001 -0.00001 -0.00002 2.14181
A5 2.14183 -0.00001 -0.00001 -0.00001 -0.00002 2.14181
A6 1.99953 0.00001 0.00002 0.00002 0.00004 1.99957
D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
Item Value Threshold Converged?
Maximum Force 0.000304 0.000450 YES
RMS Force 0.000108 0.000300 YES
Maximum Displacement 0.000833 0.001800 YES
RMS Displacement 0.000390 0.001200 YES
Predicted change in Energy=-1.887970D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3261 -DE/DX = -0.0003 !
! R2 R(1,3) 1.0985 -DE/DX = -0.0002 !
! R3 R(1,6) 1.0985 -DE/DX = -0.0002 !
! R4 R(2,4) 1.0984 -DE/DX = -0.0001 !
! R5 R(2,5) 1.0984 -DE/DX = -0.0001 !
! A1 A(2,1,3) 122.7422 -DE/DX = 0.0 !
! A2 A(2,1,6) 122.7422 -DE/DX = 0.0 !
! A3 A(3,1,6) 114.5156 -DE/DX = 0.0001 !
! A4 A(1,2,4) 122.7176 -DE/DX = 0.0 !
! A5 A(1,2,5) 122.7176 -DE/DX = 0.0 !
! A6 A(4,2,5) 114.5648 -DE/DX = 0.0 !
! D1 D(3,1,2,4) 180.0001 -DE/DX = 0.0 !
! D2 D(3,1,2,5) 0.0 -DE/DX = 0.0 !
! D3 D(6,1,2,4) -0.0001 -DE/DX = 0.0 !
! D4 D(6,1,2,5) -180.0001 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.275473 0.245901 0.000001
2 6 0 1.050604 0.245894 0.000003
3 1 0 -0.869615 1.169885 0.000011
4 1 0 1.644278 -0.678234 -0.000008
5 1 0 1.644288 1.170015 0.000013
6 1 0 -0.869625 -0.678076 -0.000012
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.326078 0.000000
3 H 1.098522 2.130963 0.000000
4 H 2.130604 1.098390 3.120129 0.000000
5 H 2.130603 1.098390 2.513903 1.848250 0.000000
6 H 1.098522 2.130963 1.847961 2.513904 3.120129
6
6 H 0.000000
Stoichiometry C2H4
Framework group C1[X(C2H4)]
Deg. of freedom 12
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 6 0 0.662980 0.000000 -0.000001
2 6 0 -0.663097 0.000000 0.000001
3 1 0 1.257127 -0.923981 0.000009
4 1 0 -1.256777 0.924124 -0.000010
5 1 0 -1.256776 -0.924125 0.000012
6 1 0 1.257127 0.923981 -0.000014
---------------------------------------------------------------------
Rotational constants (GHZ): 146.8177544 29.8686434 24.8193817
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -1.21832 -0.80439 -0.58034 -0.52563 -0.43492
Alpha occ. eigenvalues -- -0.38773
Alpha virt. eigenvalues -- 0.05283 0.14735 0.16154 0.18678 0.20426
Alpha virt. eigenvalues -- 0.21285
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.218014 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.217947 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.891027 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.890993 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.890993 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891027
Mulliken atomic charges:
1
1 C -0.218014
2 C -0.217947
3 H 0.108973
4 H 0.109007
5 H 0.109007
6 H 0.108973
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.000067
2 C 0.000067
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0002 Y= 0.0000 Z= 0.0000 Tot= 0.0002
N-N= 2.712887601620D+01 E-N=-3.921830638786D+01 KE=-7.084406702272D+00
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SD=3.738e-09\RMSF=8.074e-05\Dipole=-0.0000805,0.,-0.0000009\PG=C01 [X(
C2H4)]\\@
CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 25.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 14:31:51 2013.