Log. File5Al2Br2Cl4freq
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73233/Gau-22506.inp -scrdir=/home/scan-user-1/run/73233/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 22507.
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
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The following legend is applicable only to US Government
contracts under FAR:
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subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
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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
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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
26-Feb-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3921049.cx1b/rwf
------------------------------------------------------
# freq b3lyp/gen geom=connectivity gfinput pseudo=read
------------------------------------------------------
1/10=4,30=1,38=1,57=2/1,3;
2/12=2,17=6,18=5,40=1/2;
3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
------------------------
Al2Br2Cl4 Frequency4 GEN
------------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
Al -1.2745 0.52177 -0.19313
Al 1.98554 -0.23841 -0.24202
Cl -1.83942 2.53332 -0.33717
Cl 3.38879 1.30448 -0.41771
Cl 2.56133 -2.25012 -0.19878
Br 0.40954 0.24204 1.61454
Br -2.82228 -1.1448 -0.11775
Cl 0.31296 0.05425 -1.79521
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.274497 0.521766 -0.193125
2 13 0 1.985537 -0.238406 -0.242015
3 17 0 -1.839417 2.533319 -0.337168
4 17 0 3.388791 1.304484 -0.417708
5 17 0 2.561326 -2.250123 -0.198778
6 35 0 0.409542 0.242044 1.614536
7 35 0 -2.822277 -1.144801 -0.117751
8 17 0 0.312960 0.054251 -1.795209
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.347846 0.000000
3 Cl 2.094332 4.724594 0.000000
4 Cl 4.733850 2.092964 5.371283 0.000000
5 Cl 4.732540 2.092942 6.501308 3.656208 0.000000
6 Br 2.486337 2.482212 3.757247 3.759617 3.758880
7 Br 2.275687 4.894085 3.813492 6.683288 5.496497
8 Cl 2.303316 2.301211 3.592268 3.594625 3.593589
6 7 8
6 Br 0.000000
7 Br 3.920308 0.000000
8 Cl 3.416278 3.752506 0.000000
Stoichiometry Al2Br2Cl4
Framework group C1[X(Al2Br2Cl4)]
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 13 0 -1.274497 0.521766 -0.193125
2 13 0 1.985537 -0.238406 -0.242015
3 17 0 -1.839417 2.533319 -0.337168
4 17 0 3.388791 1.304484 -0.417708
5 17 0 2.561326 -2.250123 -0.198778
6 35 0 0.409542 0.242044 1.614536
7 35 0 -2.822277 -1.144801 -0.117751
8 17 0 0.312960 0.054251 -1.795209
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5550040 0.2691458 0.2381629
General basis read from cards: (5D, 7F)
======================================================================================================
Pseudopotential Parameters
======================================================================================================
Center Atomic Valence Angular Power
Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient
======================================================================================================
1 13
No pseudopotential on this center.
2 13
No pseudopotential on this center.
3 17
No pseudopotential on this center.
4 17
No pseudopotential on this center.
5 17
No pseudopotential on this center.
6 35 7
F and up
1 213.6143969 -28.00000000 0.00000000
2 41.0585380 -134.92688520 0.00000000
2 8.7086530 -41.92719130 0.00000000
2 2.6074661 -5.93364200 0.00000000
S - F
0 54.1980682 3.00000000 0.00000000
1 32.9053558 27.34306420 0.00000000
2 13.6744890 118.80288470 0.00000000
2 3.0341152 43.43548760 0.00000000
P - F
0 54.2563340 5.00000000 0.00000000
1 26.0095593 25.05042520 0.00000000
2 28.2012995 92.61574630 0.00000000
2 9.4341061 95.82490160 0.00000000
2 2.5321764 26.26849830 0.00000000
D - F
0 87.6328721 3.00000000 0.00000000
1 61.7373377 22.55335570 0.00000000
2 32.4385104 178.12419880 0.00000000
2 8.7537199 76.99241620 0.00000000
2 1.6633189 9.48182700 0.00000000
7 35 7
F and up
1 213.6143969 -28.00000000 0.00000000
2 41.0585380 -134.92688520 0.00000000
2 8.7086530 -41.92719130 0.00000000
2 2.6074661 -5.93364200 0.00000000
S - F
0 54.1980682 3.00000000 0.00000000
1 32.9053558 27.34306420 0.00000000
2 13.6744890 118.80288470 0.00000000
2 3.0341152 43.43548760 0.00000000
P - F
0 54.2563340 5.00000000 0.00000000
1 26.0095593 25.05042520 0.00000000
2 28.2012995 92.61574630 0.00000000
2 9.4341061 95.82490160 0.00000000
2 2.5321764 26.26849830 0.00000000
D - F
0 87.6328721 3.00000000 0.00000000
1 61.7373377 22.55335570 0.00000000
2 32.4385104 178.12419880 0.00000000
2 8.7537199 76.99241620 0.00000000
2 1.6633189 9.48182700 0.00000000
8 17
No pseudopotential on this center.
======================================================================================================
AO basis set in the form of general basis input (Overlap normalization):
1 0
S 6 1.00 0.000000000000
0.1398310000D+05 0.1942669947D-02
0.2098750000D+04 0.1485989959D-01
0.4777050000D+03 0.7284939800D-01
0.1343600000D+03 0.2468299932D+00
0.4287090000D+02 0.4872579866D+00
0.1451890000D+02 0.3234959911D+00
SP 6 1.00 0.000000000000
0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02
0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01
0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00
0.6599140000D+01 0.1156350011D+00 0.3304756828D+00
0.2490490000D+01 0.6125950058D+00 0.4491455689D+00
0.9445450000D+00 0.3937990037D+00 0.2657037450D+00
SP 3 1.00 0.000000000000
0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01
0.3975900000D+00 0.1445835873D-02 0.2445330264D+00
0.1600950000D+00 0.1092794439D+01 0.8049340867D+00
SP 1 1.00 0.000000000000
0.5565770000D-01 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.3250000000D+00 0.1000000000D+01
****
2 0
S 6 1.00 0.000000000000
0.1398310000D+05 0.1942669947D-02
0.2098750000D+04 0.1485989959D-01
0.4777050000D+03 0.7284939800D-01
0.1343600000D+03 0.2468299932D+00
0.4287090000D+02 0.4872579866D+00
0.1451890000D+02 0.3234959911D+00
SP 6 1.00 0.000000000000
0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02
0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01
0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00
0.6599140000D+01 0.1156350011D+00 0.3304756828D+00
0.2490490000D+01 0.6125950058D+00 0.4491455689D+00
0.9445450000D+00 0.3937990037D+00 0.2657037450D+00
SP 3 1.00 0.000000000000
0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01
0.3975900000D+00 0.1445835873D-02 0.2445330264D+00
0.1600950000D+00 0.1092794439D+01 0.8049340867D+00
SP 1 1.00 0.000000000000
0.5565770000D-01 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.3250000000D+00 0.1000000000D+01
****
3 0
S 6 1.00 0.000000000000
0.2518010000D+05 0.1832959848D-02
0.3780350000D+04 0.1403419883D-01
0.8604740000D+03 0.6909739426D-01
0.2421450000D+03 0.2374519803D+00
0.7733490000D+02 0.4830339599D+00
0.2624700000D+02 0.3398559718D+00
SP 6 1.00 0.000000000000
0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02
0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01
0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00
0.1378340000D+02 0.4501632776D-01 0.3279510723D+00
0.5452150000D+01 0.5893533634D+00 0.4535271000D+00
0.2225880000D+01 0.4652062868D+00 0.2521540556D+00
SP 3 1.00 0.000000000000
0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
0.1144270000D+01 0.6158925141D-01 0.3235723331D+00
0.4203770000D+00 0.1060184328D+01 0.7435077653D+00
SP 1 1.00 0.000000000000
0.1426570000D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.7500000000D+00 0.1000000000D+01
****
4 0
S 6 1.00 0.000000000000
0.2518010000D+05 0.1832959848D-02
0.3780350000D+04 0.1403419883D-01
0.8604740000D+03 0.6909739426D-01
0.2421450000D+03 0.2374519803D+00
0.7733490000D+02 0.4830339599D+00
0.2624700000D+02 0.3398559718D+00
SP 6 1.00 0.000000000000
0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02
0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01
0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00
0.1378340000D+02 0.4501632776D-01 0.3279510723D+00
0.5452150000D+01 0.5893533634D+00 0.4535271000D+00
0.2225880000D+01 0.4652062868D+00 0.2521540556D+00
SP 3 1.00 0.000000000000
0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
0.1144270000D+01 0.6158925141D-01 0.3235723331D+00
0.4203770000D+00 0.1060184328D+01 0.7435077653D+00
SP 1 1.00 0.000000000000
0.1426570000D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.7500000000D+00 0.1000000000D+01
****
5 0
S 6 1.00 0.000000000000
0.2518010000D+05 0.1832959848D-02
0.3780350000D+04 0.1403419883D-01
0.8604740000D+03 0.6909739426D-01
0.2421450000D+03 0.2374519803D+00
0.7733490000D+02 0.4830339599D+00
0.2624700000D+02 0.3398559718D+00
SP 6 1.00 0.000000000000
0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02
0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01
0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00
0.1378340000D+02 0.4501632776D-01 0.3279510723D+00
0.5452150000D+01 0.5893533634D+00 0.4535271000D+00
0.2225880000D+01 0.4652062868D+00 0.2521540556D+00
SP 3 1.00 0.000000000000
0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
0.1144270000D+01 0.6158925141D-01 0.3235723331D+00
0.4203770000D+00 0.1060184328D+01 0.7435077653D+00
SP 1 1.00 0.000000000000
0.1426570000D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.7500000000D+00 0.1000000000D+01
****
6 0
S 2 1.00 0.000000000000
0.1159000000D+01 -0.3037876889D+01
0.7107000000D+00 0.3370373488D+01
S 1 1.00 0.000000000000
0.1905000000D+00 0.1000000000D+01
P 2 1.00 0.000000000000
0.2691000000D+01 -0.1189799989D+00
0.4446000000D+00 0.1042447090D+01
P 1 1.00 0.000000000000
0.1377000000D+00 0.1000000000D+01
****
7 0
S 2 1.00 0.000000000000
0.1159000000D+01 -0.3037876889D+01
0.7107000000D+00 0.3370373488D+01
S 1 1.00 0.000000000000
0.1905000000D+00 0.1000000000D+01
P 2 1.00 0.000000000000
0.2691000000D+01 -0.1189799989D+00
0.4446000000D+00 0.1042447090D+01
P 1 1.00 0.000000000000
0.1377000000D+00 0.1000000000D+01
****
8 0
S 6 1.00 0.000000000000
0.2518010000D+05 0.1832959848D-02
0.3780350000D+04 0.1403419883D-01
0.8604740000D+03 0.6909739426D-01
0.2421450000D+03 0.2374519803D+00
0.7733490000D+02 0.4830339599D+00
0.2624700000D+02 0.3398559718D+00
SP 6 1.00 0.000000000000
0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02
0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01
0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00
0.1378340000D+02 0.4501632776D-01 0.3279510723D+00
0.5452150000D+01 0.5893533634D+00 0.4535271000D+00
0.2225880000D+01 0.4652062868D+00 0.2521540556D+00
SP 3 1.00 0.000000000000
0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
0.1144270000D+01 0.6158925141D-01 0.3235723331D+00
0.4203770000D+00 0.1060184328D+01 0.7435077653D+00
SP 1 1.00 0.000000000000
0.1426570000D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.7500000000D+00 0.1000000000D+01
****
There are 124 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
124 basis functions, 336 primitive gaussians, 130 cartesian basis functions
54 alpha electrons 54 beta electrons
nuclear repulsion energy 790.8199962166 Hartrees.
Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (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.
Keep R1 ints in memory in canonical form, NReq=37523829.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -2352.41109944 A.U. after 12 cycles
Convg = 0.7418D-08 -V/T = 2.0097
Range of M.O.s used for correlation: 1 124
NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0
NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFDir/FoFCou used for L=0 through L=2.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
IDoAtm=11111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=37079543.
There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5.
24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.50D+01 3.05D+00.
AX will form 24 AO Fock derivatives at one time.
24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.01D+01 6.94D-01.
24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-01 6.65D-02.
24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.60D-03 1.31D-02.
24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.49D-06 4.36D-04.
22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.08D-08 1.65D-05.
4 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.46D-11 5.68D-07.
3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.92D-14 1.85D-08.
Inverted reduced A of dimension 149 with in-core refinement.
Isotropic polarizability for W= 0.000000 106.04 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -101.59197-101.53749-101.53708-101.53698 -56.16140
Alpha occ. eigenvalues -- -56.16106 -9.52764 -9.47126 -9.47084 -9.47076
Alpha occ. eigenvalues -- -7.28576 -7.28468 -7.28131 -7.23090 -7.23048
Alpha occ. eigenvalues -- -7.23040 -7.22620 -7.22600 -7.22580 -7.22571
Alpha occ. eigenvalues -- -7.22559 -7.22551 -4.25042 -4.24904 -2.80435
Alpha occ. eigenvalues -- -2.80359 -2.80322 -2.80232 -2.80175 -2.80028
Alpha occ. eigenvalues -- -0.90104 -0.84317 -0.83838 -0.83121 -0.82859
Alpha occ. eigenvalues -- -0.77972 -0.50589 -0.49659 -0.44597 -0.43211
Alpha occ. eigenvalues -- -0.42671 -0.40575 -0.39825 -0.39202 -0.38527
Alpha occ. eigenvalues -- -0.36605 -0.35884 -0.35621 -0.35052 -0.34867
Alpha occ. eigenvalues -- -0.34403 -0.33880 -0.32220 -0.31884
Alpha virt. eigenvalues -- -0.06710 -0.05432 -0.03098 0.01313 0.01840
Alpha virt. eigenvalues -- 0.02906 0.02972 0.04922 0.08647 0.11694
Alpha virt. eigenvalues -- 0.13434 0.14710 0.15640 0.17578 0.18226
Alpha virt. eigenvalues -- 0.20601 0.29663 0.32481 0.33239 0.33570
Alpha virt. eigenvalues -- 0.33705 0.34491 0.36734 0.39390 0.39702
Alpha virt. eigenvalues -- 0.43021 0.43556 0.44021 0.46708 0.47135
Alpha virt. eigenvalues -- 0.49452 0.50941 0.51698 0.53547 0.53894
Alpha virt. eigenvalues -- 0.56053 0.57060 0.58873 0.59651 0.60949
Alpha virt. eigenvalues -- 0.61462 0.62796 0.64016 0.64573 0.65286
Alpha virt. eigenvalues -- 0.66665 0.68793 0.74487 0.81034 0.82830
Alpha virt. eigenvalues -- 0.83893 0.85056 0.85181 0.85418 0.85528
Alpha virt. eigenvalues -- 0.85964 0.87226 0.91796 0.92490 0.93951
Alpha virt. eigenvalues -- 0.96243 0.97546 1.00933 1.05252 1.09475
Alpha virt. eigenvalues -- 1.23095 1.24788 1.27599 19.27187 19.58426
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Al 11.308545 -0.041196 0.413485 -0.004093 -0.004022 0.216798
2 Al -0.041196 11.287628 -0.004827 0.418383 0.417743 0.220301
3 Cl 0.413485 -0.004827 16.829458 0.000043 -0.000002 -0.017853
4 Cl -0.004093 0.418383 0.000043 16.823017 -0.017311 -0.017777
5 Cl -0.004022 0.417743 -0.000002 -0.017311 16.822954 -0.017891
6 Br 0.216798 0.220301 -0.017853 -0.017777 -0.017891 6.802544
7 Br 0.443719 -0.002384 -0.017211 -0.000002 0.000021 -0.017962
8 Cl 0.191402 0.196560 -0.018471 -0.018328 -0.018468 -0.048789
7 8
1 Al 0.443719 0.191402
2 Al -0.002384 0.196560
3 Cl -0.017211 -0.018471
4 Cl -0.000002 -0.018328
5 Cl 0.000021 -0.018468
6 Br -0.017962 -0.048789
7 Br 6.761961 -0.018350
8 Cl -0.018350 16.896854
Mulliken atomic charges:
1
1 Al 0.475361
2 Al 0.507791
3 Cl -0.184622
4 Cl -0.183933
5 Cl -0.183024
6 Br -0.119371
7 Br -0.149791
8 Cl -0.162410
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Al 0.475361
2 Al 0.507791
3 Cl -0.184622
4 Cl -0.183933
5 Cl -0.183024
6 Br -0.119371
7 Br -0.149791
8 Cl -0.162410
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 Al 1.824343
2 Al 1.845842
3 Cl -0.589970
4 Cl -0.582294
5 Cl -0.578811
6 Br -0.673058
7 Br -0.524746
8 Cl -0.721306
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 Al 1.824343
2 Al 1.845842
3 Cl -0.589970
4 Cl -0.582294
5 Cl -0.578811
6 Br -0.673058
7 Br -0.524746
8 Cl -0.721306
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 3152.3846
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.1131 Y= 0.0672 Z= -0.0435 Tot= 0.1386
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -116.2283 YY= -114.3330 ZZ= -103.5557
XY= 0.2115 XZ= 0.3043 YZ= 0.5662
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.8559 YY= -2.9607 ZZ= 7.8166
XY= 0.2115 XZ= 0.3043 YZ= 0.5662
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -90.4057 YYY= -34.6096 ZZZ= 48.6389 XYY= -30.2220
XXY= -11.2547 XXZ= 21.1855 XZZ= -26.3925 YZZ= -10.2214
YYZ= 19.2203 XYZ= -0.1727
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3051.0713 YYYY= -1300.6820 ZZZZ= -635.7229 XXXY= 117.5485
XXXZ= 41.7117 YYYX= 138.7905 YYYZ= 17.5571 ZZZX= 32.4167
ZZZY= 18.7649 XXYY= -733.8988 XXZZ= -583.4197 YYZZ= -327.4013
XXYZ= 8.2422 YYXZ= 10.7558 ZZXY= 33.8553
N-N= 7.908199962166D+02 E-N=-7.165695071975D+03 KE= 2.329887252519D+03
Exact polarizability: 123.041 2.395 110.444 -0.783 -1.204 84.626
Approx polarizability: 152.633 8.943 156.799 -0.688 -1.663 122.565
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -2.2907 0.0027 0.0030 0.0031 1.2467 3.3241
Low frequencies --- 17.1613 55.9533 80.0564
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- 17.1576 55.9530 80.0563
Red. masses -- 42.7376 41.0682 42.8211
Frc consts -- 0.0074 0.0758 0.1617
IR Inten -- 0.3972 0.0397 0.1257
Atom AN X Y Z X Y Z X Y Z
1 13 0.03 -0.07 -0.02 -0.01 -0.02 0.14 0.10 0.15 -0.03
2 13 0.06 0.03 0.00 -0.01 -0.01 0.01 -0.25 -0.03 -0.01
3 17 0.37 0.02 -0.10 0.01 0.01 0.52 0.46 0.25 -0.06
4 17 -0.30 0.35 -0.05 -0.05 -0.03 -0.56 -0.49 0.17 -0.12
5 17 0.52 0.17 0.04 0.02 0.01 0.47 -0.35 -0.05 0.06
6 35 -0.02 -0.26 0.01 0.09 0.08 0.07 -0.13 -0.10 0.09
7 35 -0.26 0.20 0.04 -0.04 -0.02 -0.35 0.39 -0.10 0.02
8 17 -0.03 -0.38 0.02 -0.09 -0.11 0.09 -0.10 -0.02 -0.11
4 5 6
A A A
Frequencies -- 92.2246 106.8448 109.6485
Red. masses -- 44.9920 36.5694 43.3325
Frc consts -- 0.2255 0.2460 0.3070
IR Inten -- 0.5451 0.0145 5.1512
Atom AN X Y Z X Y Z X Y Z
1 13 -0.01 0.13 -0.13 0.02 -0.32 0.00 -0.03 -0.04 -0.27
2 13 0.06 0.07 -0.02 0.06 0.35 -0.02 -0.02 -0.02 -0.14
3 17 -0.25 0.07 -0.09 0.48 -0.20 -0.06 0.19 0.08 0.57
4 17 0.18 -0.07 -0.33 0.27 0.17 -0.07 0.02 -0.01 0.37
5 17 0.08 0.09 0.49 -0.47 0.21 0.07 0.06 0.01 0.26
6 35 -0.16 -0.39 -0.11 0.04 -0.03 0.03 -0.10 0.11 -0.40
7 35 0.07 0.08 0.18 -0.23 -0.14 0.03 0.00 -0.06 0.14
8 17 0.15 0.46 -0.10 0.09 0.18 -0.06 0.00 -0.14 -0.31
7 8 9
A A A
Frequencies -- 121.1728 148.9263 154.3162
Red. masses -- 41.4770 35.4361 36.7779
Frc consts -- 0.3588 0.4631 0.5160
IR Inten -- 7.5446 5.1455 6.2849
Atom AN X Y Z X Y Z X Y Z
1 13 0.22 -0.07 -0.01 -0.21 0.14 0.40 0.03 0.13 0.02
2 13 0.08 -0.07 -0.10 -0.15 0.01 -0.39 0.05 0.33 -0.05
3 17 -0.34 -0.24 -0.02 0.09 0.20 -0.26 -0.22 0.07 0.04
4 17 -0.35 0.36 0.21 0.05 -0.11 0.28 0.40 0.06 0.05
5 17 -0.39 -0.20 0.25 0.11 0.10 0.28 -0.29 0.27 -0.03
6 35 0.34 -0.09 -0.07 0.23 -0.07 -0.07 -0.05 -0.16 0.00
7 35 -0.02 0.18 -0.02 -0.02 -0.12 -0.08 0.16 0.10 -0.03
8 17 0.13 -0.02 -0.14 -0.44 0.13 0.03 -0.19 -0.62 0.03
10 11 12
A A A
Frequencies -- 185.7723 211.1824 257.2861
Red. masses -- 35.9486 33.2988 39.7099
Frc consts -- 0.7310 0.8750 1.5488
IR Inten -- 0.9037 20.8978 9.6030
Atom AN X Y Z X Y Z X Y Z
1 13 0.30 -0.21 0.02 0.14 -0.07 0.63 -0.13 0.21 -0.10
2 13 -0.39 0.06 -0.25 0.23 -0.09 -0.53 0.18 -0.06 -0.42
3 17 -0.01 -0.36 0.03 0.05 -0.18 -0.01 -0.13 0.40 0.03
4 17 -0.02 -0.30 0.08 0.06 0.17 -0.02 0.11 0.15 0.01
5 17 0.15 0.26 0.04 -0.01 -0.19 0.01 0.02 -0.17 0.03
6 35 -0.05 0.04 0.22 -0.29 0.07 -0.08 0.00 0.01 0.33
7 35 0.07 0.16 0.00 0.05 0.07 -0.01 -0.15 -0.17 0.03
8 17 -0.10 0.05 -0.47 0.15 0.00 0.13 0.28 -0.13 -0.47
13 14 15
A A A
Frequencies -- 288.8493 384.4058 423.9604
Red. masses -- 34.0540 29.9369 30.3810
Frc consts -- 1.6740 2.6064 3.2174
IR Inten -- 48.2866 153.5341 274.4205
Atom AN X Y Z X Y Z X Y Z
1 13 0.04 -0.10 -0.30 0.22 0.09 0.56 0.86 0.12 -0.15
2 13 0.38 -0.08 0.07 0.05 0.02 0.59 0.15 -0.05 -0.12
3 17 0.06 -0.14 0.00 -0.04 0.10 -0.05 -0.09 0.19 -0.01
4 17 0.22 0.28 0.01 0.04 0.04 -0.05 -0.09 -0.10 0.02
5 17 0.08 -0.34 0.05 0.02 -0.06 -0.05 -0.04 0.14 0.01
6 35 -0.07 0.03 0.11 -0.02 -0.01 -0.10 -0.04 0.00 -0.01
7 35 0.06 0.06 -0.01 -0.06 -0.06 -0.02 -0.14 -0.14 0.01
8 17 -0.64 0.15 -0.12 -0.07 -0.02 -0.47 -0.15 0.03 0.20
16 17 18
A A A
Frequencies -- 492.8691 574.2783 614.3898
Red. masses -- 29.9250 29.4080 29.1095
Frc consts -- 4.2830 5.7143 6.4740
IR Inten -- 106.8433 121.8207 197.1360
Atom AN X Y Z X Y Z X Y Z
1 13 -0.24 -0.07 0.05 -0.04 0.85 -0.05 0.00 0.09 -0.01
2 13 0.75 -0.17 0.01 0.03 -0.09 0.01 0.19 0.83 -0.05
3 17 0.01 -0.01 0.00 0.13 -0.48 0.03 0.01 -0.05 0.00
4 17 -0.29 -0.29 0.03 0.01 0.02 0.00 -0.24 -0.27 0.03
5 17 -0.13 0.38 -0.01 -0.02 0.06 0.00 0.09 -0.35 0.01
6 35 -0.01 0.01 0.03 0.00 -0.01 0.01 0.00 -0.01 0.00
7 35 0.04 0.04 0.00 -0.06 -0.07 0.00 -0.01 -0.01 0.00
8 17 -0.05 0.01 -0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 13 and mass 26.98154
Atom 2 has atomic number 13 and mass 26.98154
Atom 3 has atomic number 17 and mass 34.96885
Atom 4 has atomic number 17 and mass 34.96885
Atom 5 has atomic number 17 and mass 34.96885
Atom 6 has atomic number 35 and mass 78.91834
Atom 7 has atomic number 35 and mass 78.91834
Atom 8 has atomic number 17 and mass 34.96885
Molecular mass: 351.67517 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 3251.762626705.441287577.76009
X 0.99971 -0.02337 -0.00575
Y 0.02328 0.99962 -0.01503
Z 0.00610 0.01489 0.99987
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.02664 0.01292 0.01143
Rotational constants (GHZ): 0.55500 0.26915 0.23816
Zero-point vibrational energy 25835.1 (Joules/Mol)
6.17474 (Kcal/Mol)
Warning -- explicit consideration of 18 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 24.69 80.50 115.18 132.69 153.73
(Kelvin) 157.76 174.34 214.27 222.03 267.28
303.84 370.18 415.59 553.07 609.98
709.13 826.26 883.97
Zero-point correction= 0.009840 (Hartree/Particle)
Thermal correction to Energy= 0.022543
Thermal correction to Enthalpy= 0.023487
Thermal correction to Gibbs Free Energy= -0.034440
Sum of electronic and zero-point Energies= -2352.401259
Sum of electronic and thermal Energies= -2352.388556
Sum of electronic and thermal Enthalpies= -2352.387612
Sum of electronic and thermal Free Energies= -2352.445540
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 14.146 36.863 121.919
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 43.467
Rotational 0.889 2.981 33.468
Vibrational 12.369 30.901 44.984
Vibration 1 0.593 1.986 6.939
Vibration 2 0.596 1.975 4.595
Vibration 3 0.600 1.963 3.890
Vibration 4 0.602 1.955 3.612
Vibration 5 0.606 1.944 3.325
Vibration 6 0.606 1.941 3.275
Vibration 7 0.609 1.932 3.082
Vibration 8 0.618 1.904 2.686
Vibration 9 0.620 1.898 2.618
Vibration 10 0.632 1.859 2.270
Vibration 11 0.643 1.824 2.033
Vibration 12 0.667 1.750 1.680
Vibration 13 0.685 1.694 1.481
Vibration 14 0.753 1.503 1.022
Vibration 15 0.786 1.418 0.879
Vibration 16 0.849 1.266 0.676
Vibration 17 0.931 1.087 0.496
Vibration 18 0.974 1.001 0.426
Q Log10(Q) Ln(Q)
Total Bot 0.694104D+16 15.841425 36.476228
Total V=0 0.233096D+21 20.367535 46.897984
Vib (Bot) 0.581925D+01 0.764867 1.761171
Vib (Bot) 1 0.120743D+02 1.081860 2.491075
Vib (Bot) 2 0.369232D+01 0.567300 1.306256
Vib (Bot) 3 0.257246D+01 0.410349 0.944864
Vib (Bot) 4 0.222852D+01 0.348017 0.801339
Vib (Bot) 5 0.191818D+01 0.282888 0.651374
Vib (Bot) 6 0.186803D+01 0.271385 0.624887
Vib (Bot) 7 0.168604D+01 0.226867 0.522380
Vib (Bot) 8 0.136196D+01 0.134164 0.308924
Vib (Bot) 9 0.131232D+01 0.118041 0.271800
Vib (Bot) 10 0.107898D+01 0.033014 0.076018
Vib (Bot) 11 0.940049D+00 -0.026849 -0.061823
Vib (Bot) 12 0.755928D+00 -0.121519 -0.279809
Vib (Bot) 13 0.662467D+00 -0.178836 -0.411785
Vib (Bot) 14 0.468897D+00 -0.328923 -0.757372
Vib (Bot) 15 0.412908D+00 -0.384147 -0.884531
Vib (Bot) 16 0.335566D+00 -0.474221 -1.091935
Vib (Bot) 17 0.266864D+00 -0.573709 -1.321015
Vib (Bot) 18 0.239434D+00 -0.620814 -1.429477
Vib (V=0) 0.195424D+06 5.290978 12.182927
Vib (V=0) 1 0.125846D+02 1.099839 2.532474
Vib (V=0) 2 0.422602D+01 0.625932 1.441262
Vib (V=0) 3 0.312060D+01 0.494239 1.138027
Vib (V=0) 4 0.278392D+01 0.444657 1.023862
Vib (V=0) 5 0.248227D+01 0.394849 0.909174
Vib (V=0) 6 0.243379D+01 0.386283 0.889451
Vib (V=0) 7 0.225861D+01 0.353842 0.814751
Vib (V=0) 8 0.195084D+01 0.290221 0.668259
Vib (V=0) 9 0.190435D+01 0.279747 0.644140
Vib (V=0) 10 0.168920D+01 0.227682 0.524257
Vib (V=0) 11 0.156475D+01 0.194445 0.447726
Vib (V=0) 12 0.140633D+01 0.148086 0.340981
Vib (V=0) 13 0.132998D+01 0.123844 0.285162
Vib (V=0) 14 0.118547D+01 0.073889 0.170136
Vib (V=0) 15 0.114845D+01 0.060114 0.138417
Vib (V=0) 16 0.110217D+01 0.042247 0.097278
Vib (V=0) 17 0.106676D+01 0.028067 0.064626
Vib (V=0) 18 0.105437D+01 0.022994 0.052946
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.259220D+09 8.413668 19.373186
Rotational 0.460140D+07 6.662890 15.341871
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 13 -0.000015567 0.000024304 0.000009313
2 13 0.000033680 -0.000030001 -0.000008547
3 17 0.000002993 -0.000017706 -0.000003020
4 17 -0.000014380 -0.000003804 0.000006141
5 17 -0.000006532 0.000014604 -0.000004755
6 35 -0.000008487 -0.000002304 -0.000022778
7 35 -0.000002115 0.000002944 -0.000007718
8 17 0.000010408 0.000011963 0.000031365
-------------------------------------------------------------------
Cartesian Forces: Max 0.000033680 RMS 0.000015546
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- 0.00051 0.00500 0.01061 0.01617 0.01626
Eigenvalues --- 0.01991 0.02359 0.02954 0.03580 0.05002
Eigenvalues --- 0.07042 0.11199 0.12341 0.17651 0.23740
Eigenvalues --- 0.28367 0.38204 0.42151
Angle between quadratic step and forces= 67.64 degrees.
Linear search not attempted -- first point.
TrRot= 0.000058 -0.000015 0.000007 0.000009 0.000001 0.000009
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 -2.40845 -0.00002 0.00000 -0.00032 -0.00028 -2.40873
Y1 0.98599 0.00002 0.00000 0.00028 0.00022 0.98621
Z1 -0.36495 0.00001 0.00000 0.00038 0.00039 -0.36456
X2 3.75212 0.00003 0.00000 0.00045 0.00052 3.75264
Y2 -0.45052 -0.00003 0.00000 -0.00054 -0.00049 -0.45101
Z2 -0.45734 -0.00001 0.00000 -0.00011 -0.00011 -0.45745
X3 -3.47599 0.00000 0.00000 0.00017 0.00014 -3.47585
Y3 4.78728 -0.00002 0.00000 0.00023 0.00015 4.78743
Z3 -0.63716 0.00000 0.00000 -0.00051 -0.00050 -0.63766
X4 6.40389 -0.00001 0.00000 -0.00069 -0.00068 6.40321
Y4 2.46512 0.00000 0.00000 0.00044 0.00054 2.46566
Z4 -0.78935 0.00001 0.00000 0.00002 0.00002 -0.78933
X5 4.84020 -0.00001 0.00000 0.00122 0.00135 4.84156
Y5 -4.25212 0.00001 0.00000 -0.00018 -0.00011 -4.25222
Z5 -0.37564 0.00000 0.00000 -0.00029 -0.00028 -0.37592
X6 0.77392 -0.00001 0.00000 -0.00017 -0.00012 0.77380
Y6 0.45740 0.00000 0.00000 -0.00078 -0.00079 0.45661
Z6 3.05103 -0.00002 0.00000 -0.00020 -0.00020 3.05084
X7 -5.33333 0.00000 0.00000 -0.00107 -0.00097 -5.33430
Y7 -2.16336 0.00000 0.00000 0.00094 0.00083 -2.16253
Z7 -0.22252 -0.00001 0.00000 -0.00003 -0.00002 -0.22254
X8 0.59141 0.00001 0.00000 -0.00001 0.00004 0.59145
Y8 0.10252 0.00001 0.00000 -0.00035 -0.00036 0.10216
Z8 -3.39245 0.00003 0.00000 0.00069 0.00070 -3.39175
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000016 0.000300 YES
Maximum Displacement 0.001351 0.001800 YES
RMS Displacement 0.000528 0.001200 YES
Predicted change in Energy=-3.668579D-08
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY.
-- TOM WAITS Job cpu time: 0 days 0 hours 3 minutes 14.8 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 15:59:57 2013.