Log. File2Al2Br2Cl4
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72857/Gau-22155.inp -scrdir=/home/scan-user-1/run/72857/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 22156.
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
25-Feb-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3909240.cx1b/rwf
-----------------------------------------------------
# opt b3lyp/gen geom=connectivity pseudo=read gfinput
-----------------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=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=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3;
4/5=5,16=3/1;
5/5=2,38=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;
--------------------------
Al2Br2Cl4 Optimization GEN
--------------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
Al -1.76065 0.00004 0.
Al 1.76065 0.00004 0.
Cl -2.80062 -1.90353 0.00001
Cl -2.79996 1.90398 0.
Cl 2.80057 -1.90356 0.
Cl 2.80001 1.90395 0.
Br 0. -0.00022 -1.80997
Br 0. -0.00022 1.80997
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,3) 2.1691 estimate D2E/DX2 !
! R2 R(1,4) 2.1691 estimate D2E/DX2 !
! R3 R(1,7) 2.5251 estimate D2E/DX2 !
! R4 R(1,8) 2.5251 estimate D2E/DX2 !
! R5 R(2,5) 2.1691 estimate D2E/DX2 !
! R6 R(2,6) 2.1691 estimate D2E/DX2 !
! R7 R(2,7) 2.5251 estimate D2E/DX2 !
! R8 R(2,8) 2.525 estimate D2E/DX2 !
! A1 A(3,1,4) 122.7223 estimate D2E/DX2 !
! A2 A(3,1,7) 109.5245 estimate D2E/DX2 !
! A3 A(3,1,8) 109.5243 estimate D2E/DX2 !
! A4 A(4,1,7) 109.5226 estimate D2E/DX2 !
! A5 A(4,1,8) 109.5227 estimate D2E/DX2 !
! A6 A(7,1,8) 91.5827 estimate D2E/DX2 !
! A7 A(5,2,6) 122.7223 estimate D2E/DX2 !
! A8 A(5,2,7) 109.5235 estimate D2E/DX2 !
! A9 A(5,2,8) 109.5237 estimate D2E/DX2 !
! A10 A(6,2,7) 109.5235 estimate D2E/DX2 !
! A11 A(6,2,8) 109.5235 estimate D2E/DX2 !
! A12 A(7,2,8) 91.5826 estimate D2E/DX2 !
! A13 A(1,7,2) 88.4173 estimate D2E/DX2 !
! A14 A(1,8,2) 88.4175 estimate D2E/DX2 !
! D1 D(3,1,7,2) -111.3904 estimate D2E/DX2 !
! D2 D(4,1,7,2) 111.3648 estimate D2E/DX2 !
! D3 D(8,1,7,2) -0.0118 estimate D2E/DX2 !
! D4 D(3,1,8,2) 111.3906 estimate D2E/DX2 !
! D5 D(4,1,8,2) -111.3647 estimate D2E/DX2 !
! D6 D(7,1,8,2) 0.0118 estimate D2E/DX2 !
! D7 D(5,2,7,1) 111.3896 estimate D2E/DX2 !
! D8 D(6,2,7,1) -111.3658 estimate D2E/DX2 !
! D9 D(8,2,7,1) 0.0118 estimate D2E/DX2 !
! D10 D(5,2,8,1) -111.3894 estimate D2E/DX2 !
! D11 D(6,2,8,1) 111.3658 estimate D2E/DX2 !
! D12 D(7,2,8,1) -0.0118 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 44 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.760652 0.000043 0.000000
2 13 0 1.760653 0.000040 0.000002
3 17 0 -2.800616 -1.903534 0.000006
4 17 0 -2.799963 1.903980 -0.000002
5 17 0 2.800572 -1.903564 -0.000002
6 17 0 2.800008 1.903951 0.000003
7 35 0 -0.000001 -0.000218 -1.809972
8 35 0 0.000001 -0.000217 1.809968
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.521305 0.000000
3 Cl 2.169131 4.942547 0.000000
4 Cl 2.169134 4.942085 3.807514 0.000000
5 Cl 4.942518 2.169133 5.601188 6.772251 0.000000
6 Cl 4.942113 2.169133 6.772291 5.599971 3.807515
7 Br 2.525053 2.525056 3.839541 3.839498 3.839522
8 Br 2.525051 2.525049 3.839536 3.839499 3.839521
6 7 8
6 Cl 0.000000
7 Br 3.839521 0.000000
8 Br 3.839514 3.619940 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 1.760652 0.000043 0.000000
2 13 0 -1.760653 0.000040 -0.000002
3 17 0 2.800616 -1.903534 -0.000006
4 17 0 2.799963 1.903980 0.000002
5 17 0 -2.800572 -1.903564 0.000002
6 17 0 -2.800008 1.903951 -0.000003
7 35 0 0.000001 -0.000218 1.809972
8 35 0 -0.000001 -0.000217 -1.809968
---------------------------------------------------------------------
Rotational constants (GHZ): 0.4935241 0.2853508 0.2837292
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 17
No pseudopotential on this center.
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 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
======================================================================================================
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 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
****
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 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
****
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 730.4705097717 Hartrees.
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= 669 LenP2D= 3916.
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=37523836.
Integral accuracy reduced to 1.0D-05 until final iterations.
DSYEVD returned Info= 11874 IAlg= 4 N= 124 NDim= 124 NE2= 7105809 trying DSYEV.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -2352.39882587 A.U. after 12 cycles
Convg = 0.4889D-08 -V/T = 2.0099
**********************************************************************
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 -- -101.53957-101.53956-101.53956-101.53955 -56.17557
Alpha occ. eigenvalues -- -56.17556 -9.47197 -9.47196 -9.47193 -9.47193
Alpha occ. eigenvalues -- -7.23200 -7.23200 -7.23199 -7.23199 -7.22686
Alpha occ. eigenvalues -- -7.22685 -7.22683 -7.22683 -7.22670 -7.22668
Alpha occ. eigenvalues -- -7.22668 -7.22667 -4.26092 -4.26091 -2.81533
Alpha occ. eigenvalues -- -2.81533 -2.81435 -2.81435 -2.81190 -2.81189
Alpha occ. eigenvalues -- -0.85044 -0.83516 -0.82788 -0.82699 -0.82689
Alpha occ. eigenvalues -- -0.82570 -0.49280 -0.48423 -0.42924 -0.42237
Alpha occ. eigenvalues -- -0.41471 -0.40191 -0.40054 -0.38152 -0.37018
Alpha occ. eigenvalues -- -0.36897 -0.35406 -0.35386 -0.35152 -0.34646
Alpha occ. eigenvalues -- -0.34527 -0.34092 -0.33820 -0.33535
Alpha virt. eigenvalues -- -0.09086 -0.08437 -0.04318 0.00115 0.00283
Alpha virt. eigenvalues -- 0.01240 0.01930 0.03551 0.08476 0.11992
Alpha virt. eigenvalues -- 0.12833 0.14886 0.15331 0.17310 0.17502
Alpha virt. eigenvalues -- 0.20971 0.31842 0.33151 0.33467 0.33562
Alpha virt. eigenvalues -- 0.34342 0.34456 0.34920 0.41810 0.43223
Alpha virt. eigenvalues -- 0.43558 0.44808 0.45675 0.46191 0.46214
Alpha virt. eigenvalues -- 0.48230 0.49875 0.50309 0.52706 0.54081
Alpha virt. eigenvalues -- 0.55092 0.55692 0.57992 0.59305 0.59505
Alpha virt. eigenvalues -- 0.60360 0.62004 0.62113 0.62705 0.65821
Alpha virt. eigenvalues -- 0.67107 0.67706 0.79429 0.85182 0.85196
Alpha virt. eigenvalues -- 0.85280 0.85377 0.85380 0.85464 0.85549
Alpha virt. eigenvalues -- 0.86152 0.88507 0.89014 0.90081 0.91121
Alpha virt. eigenvalues -- 0.92793 0.93134 0.96018 0.99045 1.16591
Alpha virt. eigenvalues -- 1.17565 1.22168 1.22482 18.96402 19.72944
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Al 11.282292 -0.034098 0.385097 0.385093 -0.003806 -0.003807
2 Al -0.034098 11.282292 -0.003806 -0.003807 0.385096 0.385094
3 Cl 0.385097 -0.003806 16.883275 -0.013255 0.000036 -0.000001
4 Cl 0.385093 -0.003807 -0.013255 16.883287 -0.000001 0.000036
5 Cl -0.003806 0.385096 0.000036 -0.000001 16.883280 -0.013255
6 Cl -0.003807 0.385094 -0.000001 0.000036 -0.013255 16.883282
7 Br 0.206143 0.206142 -0.015410 -0.015412 -0.015411 -0.015412
8 Br 0.206142 0.206143 -0.015410 -0.015412 -0.015411 -0.015412
7 8
1 Al 0.206143 0.206142
2 Al 0.206142 0.206143
3 Cl -0.015410 -0.015410
4 Cl -0.015412 -0.015412
5 Cl -0.015411 -0.015411
6 Cl -0.015412 -0.015412
7 Br 6.828590 -0.043341
8 Br -0.043341 6.828587
Mulliken atomic charges:
1
1 Al 0.576943
2 Al 0.576944
3 Cl -0.220527
4 Cl -0.220529
5 Cl -0.220529
6 Cl -0.220527
7 Br -0.135889
8 Br -0.135886
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Al 0.576943
2 Al 0.576944
3 Cl -0.220527
4 Cl -0.220529
5 Cl -0.220529
6 Cl -0.220527
7 Br -0.135889
8 Br -0.135886
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 3487.5078
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -117.5707 YY= -116.2563 ZZ= -104.5983
XY= -0.0002 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.7622 YY= -3.4479 ZZ= 8.2101
XY= -0.0002 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -0.0189 ZZZ= 0.0000 XYY= 0.0000
XXY= -0.0021 XXZ= 0.0001 XZZ= 0.0000 YZZ= -0.0051
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3126.0129 YYYY= -1248.9689 ZZZZ= -724.9556 XXXY= -0.0010
XXXZ= 0.0002 YYYX= -0.0014 YYYZ= -0.0001 ZZZX= 0.0000
ZZZY= -0.0001 XXYY= -755.4047 XXZZ= -601.7179 YYZZ= -336.3714
XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= -0.0001
N-N= 7.304705097717D+02 E-N=-7.044975257738D+03 KE= 2.329382452337D+03
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 3916.
LDataN: DoStor=T MaxTD1= 6 Len= 172
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 13 -0.013349526 0.000003169 -0.000000229
2 13 0.013349459 0.000001316 -0.000000455
3 17 0.010301420 0.019828969 -0.000000087
4 17 0.010293863 -0.019832977 0.000000054
5 17 -0.010300711 0.019829543 0.000000072
6 17 -0.010294603 -0.019832534 -0.000000031
7 35 0.000000122 0.000001255 0.007021632
8 35 -0.000000023 0.000001259 -0.007020956
-------------------------------------------------------------------
Cartesian Forces: Max 0.019832977 RMS 0.010108282
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.022340489 RMS 0.007862855
Search for a local minimum.
Step number 1 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00230 0.06769 0.06769 0.08168 0.08262
Eigenvalues --- 0.09965 0.13836 0.13836 0.13836 0.13836
Eigenvalues --- 0.16097 0.16582 0.17400 0.20695 0.20695
Eigenvalues --- 0.20696 0.20696 0.25000
RFO step: Lambda=-1.05042111D-02 EMin= 2.30000091D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.04714207 RMS(Int)= 0.00004942
Iteration 2 RMS(Cart)= 0.00008251 RMS(Int)= 0.00000170
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.09906 -0.02234 0.00000 -0.10273 -0.10273 3.99633
R2 4.09907 -0.02234 0.00000 -0.10273 -0.10273 3.99634
R3 4.77166 -0.00504 0.00000 -0.06449 -0.06449 4.70717
R4 4.77166 -0.00504 0.00000 -0.06449 -0.06449 4.70717
R5 4.09907 -0.02234 0.00000 -0.10273 -0.10273 3.99633
R6 4.09907 -0.02234 0.00000 -0.10273 -0.10273 3.99633
R7 4.77166 -0.00504 0.00000 -0.06449 -0.06449 4.70717
R8 4.77165 -0.00504 0.00000 -0.06448 -0.06448 4.70717
A1 2.14191 -0.00092 0.00000 -0.00534 -0.00534 2.13657
A2 1.91156 0.00024 0.00000 0.00139 0.00139 1.91296
A3 1.91156 0.00024 0.00000 0.00139 0.00139 1.91295
A4 1.91153 0.00024 0.00000 0.00140 0.00140 1.91293
A5 1.91153 0.00024 0.00000 0.00140 0.00140 1.91293
A6 1.59842 0.00030 0.00000 0.00183 0.00183 1.60025
A7 2.14191 -0.00092 0.00000 -0.00534 -0.00534 2.13657
A8 1.91155 0.00024 0.00000 0.00140 0.00140 1.91294
A9 1.91155 0.00024 0.00000 0.00140 0.00140 1.91295
A10 1.91155 0.00024 0.00000 0.00140 0.00140 1.91294
A11 1.91155 0.00024 0.00000 0.00140 0.00140 1.91294
A12 1.59842 0.00031 0.00000 0.00183 0.00183 1.60025
A13 1.54317 -0.00030 0.00000 -0.00183 -0.00183 1.54134
A14 1.54318 -0.00031 0.00000 -0.00184 -0.00183 1.54134
D1 -1.94413 -0.00042 0.00000 -0.00243 -0.00243 -1.94656
D2 1.94368 0.00042 0.00000 0.00249 0.00249 1.94617
D3 -0.00021 0.00000 0.00000 0.00003 0.00003 -0.00018
D4 1.94413 0.00042 0.00000 0.00243 0.00243 1.94656
D5 -1.94368 -0.00042 0.00000 -0.00249 -0.00249 -1.94617
D6 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00018
D7 1.94411 0.00042 0.00000 0.00243 0.00243 1.94655
D8 -1.94370 -0.00042 0.00000 -0.00248 -0.00248 -1.94618
D9 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00018
D10 -1.94411 -0.00042 0.00000 -0.00243 -0.00243 -1.94654
D11 1.94370 0.00042 0.00000 0.00248 0.00248 1.94618
D12 -0.00021 0.00000 0.00000 0.00003 0.00003 -0.00018
Item Value Threshold Converged?
Maximum Force 0.022340 0.000450 NO
RMS Force 0.007863 0.000300 NO
Maximum Displacement 0.095330 0.001800 NO
RMS Displacement 0.047158 0.001200 NO
Predicted change in Energy=-5.561911D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.735220 0.000049 0.000000
2 13 0 1.735221 0.000041 0.000002
3 17 0 -2.754027 -1.853131 0.000005
4 17 0 -2.753474 1.853535 -0.000002
5 17 0 2.753989 -1.853162 -0.000002
6 17 0 2.753512 1.853505 0.000001
7 35 0 0.000000 -0.000179 -1.787100
8 35 0 0.000001 -0.000178 1.787100
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.470441 0.000000
3 Cl 2.114767 4.856706 0.000000
4 Cl 2.114770 4.856318 3.706666 0.000000
5 Cl 4.856685 2.114769 5.508016 6.638655 0.000000
6 Cl 4.856338 2.114768 6.638684 5.506986 3.706666
7 Br 2.490927 2.490929 3.769859 3.769826 3.769844
8 Br 2.490927 2.490925 3.769856 3.769828 3.769845
6 7 8
6 Cl 0.000000
7 Br 3.769842 0.000000
8 Br 3.769839 3.574200 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 1.735220 0.000037 0.000000
2 13 0 -1.735221 0.000035 -0.000001
3 17 0 2.754024 -1.853144 -0.000004
4 17 0 2.753477 1.853521 0.000002
5 17 0 -2.753992 -1.853165 0.000002
6 17 0 -2.753509 1.853501 -0.000001
7 35 0 0.000001 -0.000187 1.787101
8 35 0 -0.000001 -0.000186 -1.787099
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5133163 0.2966488 0.2925892
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
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 745.6382724602 Hartrees.
Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 679 LenP2D= 3972.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
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) (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)
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.
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=37523836.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -2352.40571440 A.U. after 11 cycles
Convg = 0.2606D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3972.
LDataN: DoStor=T MaxTD1= 6 Len= 172
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 13 -0.005250369 0.000001282 -0.000000069
2 13 0.005250316 -0.000000019 -0.000000257
3 17 0.002995199 0.006315553 -0.000000043
4 17 0.002992708 -0.006316770 0.000000028
5 17 -0.002994877 0.006315876 0.000000049
6 17 -0.002993021 -0.006316480 -0.000000006
7 35 0.000000075 0.000000276 0.000372769
8 35 -0.000000030 0.000000282 -0.000372470
-------------------------------------------------------------------
Cartesian Forces: Max 0.006316770 RMS 0.003232909
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.006977445 RMS 0.002415438
Search for a local minimum.
Step number 2 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -6.89D-03 DEPred=-5.56D-03 R= 1.24D+00
SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2861D-01
Trust test= 1.24D+00 RLast= 2.43D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.06769 0.07148 0.08199 0.08303
Eigenvalues --- 0.09920 0.13870 0.13870 0.13870 0.13870
Eigenvalues --- 0.14617 0.16380 0.16540 0.17383 0.20695
Eigenvalues --- 0.20696 0.20696 0.25000
RFO step: Lambda=-1.95230947D-04 EMin= 2.30000069D-03
Quartic linear search produced a step of 0.34345.
Iteration 1 RMS(Cart)= 0.01545469 RMS(Int)= 0.00002542
Iteration 2 RMS(Cart)= 0.00004700 RMS(Int)= 0.00000308
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.99633 -0.00698 -0.03528 -0.00693 -0.04222 3.95412
R2 3.99634 -0.00698 -0.03528 -0.00693 -0.04222 3.95412
R3 4.70717 -0.00039 -0.02215 0.02299 0.00084 4.70801
R4 4.70717 -0.00039 -0.02215 0.02299 0.00085 4.70802
R5 3.99633 -0.00698 -0.03528 -0.00693 -0.04222 3.95412
R6 3.99633 -0.00698 -0.03528 -0.00693 -0.04221 3.95412
R7 4.70717 -0.00039 -0.02215 0.02299 0.00084 4.70802
R8 4.70717 -0.00039 -0.02215 0.02299 0.00085 4.70801
A1 2.13657 -0.00080 -0.00183 -0.00461 -0.00644 2.13013
A2 1.91296 0.00021 0.00048 0.00119 0.00167 1.91462
A3 1.91295 0.00021 0.00048 0.00119 0.00167 1.91462
A4 1.91293 0.00021 0.00048 0.00120 0.00167 1.91460
A5 1.91293 0.00021 0.00048 0.00120 0.00167 1.91460
A6 1.60025 0.00027 0.00063 0.00162 0.00224 1.60249
A7 2.13657 -0.00080 -0.00183 -0.00461 -0.00644 2.13013
A8 1.91294 0.00021 0.00048 0.00120 0.00167 1.91461
A9 1.91295 0.00021 0.00048 0.00120 0.00167 1.91462
A10 1.91294 0.00021 0.00048 0.00120 0.00167 1.91461
A11 1.91294 0.00021 0.00048 0.00120 0.00167 1.91461
A12 1.60025 0.00027 0.00063 0.00162 0.00224 1.60249
A13 1.54134 -0.00027 -0.00063 -0.00162 -0.00224 1.53910
A14 1.54134 -0.00027 -0.00063 -0.00162 -0.00224 1.53910
D1 -1.94656 -0.00037 -0.00083 -0.00210 -0.00294 -1.94950
D2 1.94617 0.00037 0.00085 0.00216 0.00302 1.94919
D3 -0.00018 0.00000 0.00001 0.00003 0.00003 -0.00014
D4 1.94656 0.00037 0.00083 0.00210 0.00294 1.94950
D5 -1.94617 -0.00037 -0.00085 -0.00216 -0.00302 -1.94919
D6 0.00018 0.00000 -0.00001 -0.00003 -0.00003 0.00014
D7 1.94655 0.00037 0.00084 0.00210 0.00294 1.94949
D8 -1.94618 -0.00037 -0.00085 -0.00215 -0.00301 -1.94919
D9 0.00018 0.00000 -0.00001 -0.00003 -0.00003 0.00014
D10 -1.94654 -0.00037 -0.00084 -0.00210 -0.00294 -1.94949
D11 1.94618 0.00037 0.00085 0.00215 0.00301 1.94919
D12 -0.00018 0.00000 0.00001 0.00003 0.00003 -0.00014
Item Value Threshold Converged?
Maximum Force 0.006977 0.000450 NO
RMS Force 0.002415 0.000300 NO
Maximum Displacement 0.043193 0.001800 NO
RMS Displacement 0.015451 0.001200 NO
Predicted change in Energy=-6.603911D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.733527 0.000055 0.000000
2 13 0 1.733527 0.000041 0.000001
3 17 0 -2.747416 -1.830323 0.000003
4 17 0 -2.746973 1.830681 -0.000001
5 17 0 2.747384 -1.830356 -0.000001
6 17 0 2.747006 1.830648 0.000000
7 35 0 0.000000 -0.000133 -1.789365
8 35 0 0.000001 -0.000131 1.789366
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.467054 0.000000
3 Cl 2.092428 4.840360 0.000000
4 Cl 2.092430 4.840054 3.661004 0.000000
5 Cl 4.840347 2.092429 5.494799 6.602360 0.000000
6 Cl 4.840066 2.092430 6.602377 5.493979 3.661004
7 Br 2.491374 2.491375 3.754961 3.754939 3.754952
8 Br 2.491375 2.491373 3.754959 3.754940 3.754953
6 7 8
6 Cl 0.000000
7 Br 3.754947 0.000000
8 Br 3.754946 3.578731 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 1.733527 0.000030 0.000000
2 13 0 -1.733527 0.000029 -0.000001
3 17 0 2.747409 -1.830352 -0.000003
4 17 0 2.746980 1.830652 0.000001
5 17 0 -2.747391 -1.830364 0.000002
6 17 0 -2.746999 1.830640 0.000000
7 35 0 0.000000 -0.000151 1.789366
8 35 0 0.000000 -0.000150 -1.789366
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5188419 0.2996611 0.2932824
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
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 750.2715371576 Hartrees.
Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 679 LenP2D= 3980.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
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) (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)
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.
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=37523836.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -2352.40630158 A.U. after 10 cycles
Convg = 0.3592D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980.
LDataN: DoStor=T MaxTD1= 6 Len= 172
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 13 0.000715294 0.000000336 0.000000017
2 13 -0.000715326 -0.000000423 -0.000000095
3 17 -0.000269686 -0.000198772 -0.000000022
4 17 -0.000269940 0.000198450 0.000000010
5 17 0.000269791 -0.000198608 0.000000029
6 17 0.000269857 0.000198625 0.000000000
7 35 0.000000026 0.000000194 0.000455552
8 35 -0.000000017 0.000000198 -0.000455491
-------------------------------------------------------------------
Cartesian Forces: Max 0.000715326 RMS 0.000280426
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000304556 RMS 0.000176033
Search for a local minimum.
Step number 3 out of a maximum of 44
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= -5.87D-04 DEPred=-6.60D-04 R= 8.89D-01
SS= 1.41D+00 RLast= 8.56D-02 DXNew= 8.4853D-01 2.5680D-01
Trust test= 8.89D-01 RLast= 8.56D-02 DXMaxT set to 5.05D-01
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.06769 0.07157 0.08192 0.08308
Eigenvalues --- 0.09866 0.13912 0.13912 0.13912 0.13912
Eigenvalues --- 0.15404 0.16488 0.17354 0.17904 0.20695
Eigenvalues --- 0.20696 0.20696 0.25093
RFO step: Lambda=-5.40753935D-06 EMin= 2.30000044D-03
Quartic linear search produced a step of -0.03601.
Iteration 1 RMS(Cart)= 0.00112913 RMS(Int)= 0.00000046
Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000015
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.95412 0.00030 0.00152 0.00015 0.00167 3.95579
R2 3.95412 0.00030 0.00152 0.00015 0.00167 3.95579
R3 4.70801 -0.00022 -0.00003 -0.00325 -0.00328 4.70474
R4 4.70802 -0.00022 -0.00003 -0.00325 -0.00328 4.70474
R5 3.95412 0.00030 0.00152 0.00015 0.00167 3.95579
R6 3.95412 0.00030 0.00152 0.00015 0.00167 3.95579
R7 4.70802 -0.00022 -0.00003 -0.00325 -0.00328 4.70474
R8 4.70801 -0.00022 -0.00003 -0.00325 -0.00328 4.70474
A1 2.13013 -0.00027 0.00023 -0.00161 -0.00137 2.12876
A2 1.91462 0.00012 -0.00006 0.00062 0.00057 1.91519
A3 1.91462 0.00012 -0.00006 0.00063 0.00057 1.91519
A4 1.91460 0.00012 -0.00006 0.00063 0.00057 1.91517
A5 1.91460 0.00012 -0.00006 0.00063 0.00057 1.91517
A6 1.60249 -0.00020 -0.00008 -0.00059 -0.00067 1.60183
A7 2.13013 -0.00027 0.00023 -0.00161 -0.00137 2.12876
A8 1.91461 0.00012 -0.00006 0.00063 0.00057 1.91518
A9 1.91462 0.00012 -0.00006 0.00063 0.00057 1.91518
A10 1.91461 0.00012 -0.00006 0.00063 0.00057 1.91518
A11 1.91461 0.00012 -0.00006 0.00063 0.00057 1.91518
A12 1.60249 -0.00020 -0.00008 -0.00058 -0.00067 1.60183
A13 1.53910 0.00020 0.00008 0.00059 0.00067 1.53976
A14 1.53910 0.00020 0.00008 0.00058 0.00067 1.53976
D1 -1.94950 -0.00007 0.00011 -0.00046 -0.00035 -1.94985
D2 1.94919 0.00008 -0.00011 0.00065 0.00054 1.94972
D3 -0.00014 0.00000 0.00000 0.00009 0.00009 -0.00005
D4 1.94950 0.00007 -0.00011 0.00046 0.00035 1.94985
D5 -1.94919 -0.00008 0.00011 -0.00065 -0.00054 -1.94972
D6 0.00014 0.00000 0.00000 -0.00009 -0.00009 0.00005
D7 1.94949 0.00008 -0.00011 0.00046 0.00036 1.94985
D8 -1.94919 -0.00008 0.00011 -0.00064 -0.00054 -1.94973
D9 0.00014 0.00000 0.00000 -0.00009 -0.00009 0.00005
D10 -1.94949 -0.00008 0.00011 -0.00046 -0.00036 -1.94984
D11 1.94919 0.00008 -0.00011 0.00064 0.00054 1.94973
D12 -0.00014 0.00000 0.00000 0.00009 0.00009 -0.00005
Item Value Threshold Converged?
Maximum Force 0.000305 0.000450 YES
RMS Force 0.000176 0.000300 YES
Maximum Displacement 0.003444 0.001800 NO
RMS Displacement 0.001129 0.001200 YES
Predicted change in Energy=-3.589043D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.732914 0.000062 0.000000
2 13 0 1.732915 0.000045 0.000001
3 17 0 -2.748368 -1.830462 0.000003
4 17 0 -2.748169 1.830698 -0.000001
5 17 0 2.748339 -1.830496 -0.000001
6 17 0 2.748199 1.830664 0.000000
7 35 0 0.000000 -0.000015 -1.787543
8 35 0 0.000001 -0.000014 1.787544
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.465830 0.000000
3 Cl 2.093314 4.840729 0.000000
4 Cl 2.093316 4.840600 3.661160 0.000000
5 Cl 4.840721 2.093315 5.496707 6.604237 0.000000
6 Cl 4.840608 2.093315 6.604249 5.496369 3.661160
7 Br 2.489639 2.489640 3.754915 3.754897 3.754908
8 Br 2.489640 2.489639 3.754913 3.754898 3.754909
6 7 8
6 Cl 0.000000
7 Br 3.754903 0.000000
8 Br 3.754902 3.575086 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 1.732915 0.000009 0.000000
2 13 0 -1.732915 0.000009 0.000000
3 17 0 2.748360 -1.830519 -0.000002
4 17 0 2.748178 1.830641 0.000001
5 17 0 -2.748347 -1.830527 0.000001
6 17 0 -2.748190 1.830633 0.000000
7 35 0 0.000000 -0.000059 1.787543
8 35 0 0.000000 -0.000058 -1.787543
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5193693 0.2995277 0.2933365
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
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 750.2012814591 Hartrees.
Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 679 LenP2D= 3980.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
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) (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)
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=37523836.
SCF Done: E(RB3LYP) = -2352.40630610 A.U. after 7 cycles
Convg = 0.4612D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980.
LDataN: DoStor=T MaxTD1= 6 Len= 172
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 13 0.000191064 0.000000631 0.000000029
2 13 -0.000191081 0.000000103 -0.000000056
3 17 -0.000113521 0.000030060 -0.000000018
4 17 -0.000113764 -0.000030411 0.000000005
5 17 0.000113592 0.000030180 0.000000021
6 17 0.000113706 -0.000030290 0.000000000
7 35 0.000000017 -0.000000138 0.000085562
8 35 -0.000000013 -0.000000135 -0.000085543
-------------------------------------------------------------------
Cartesian Forces: Max 0.000191081 RMS 0.000077183
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000218814 RMS 0.000083890
Search for a local minimum.
Step number 4 out of a maximum of 44
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= -4.52D-06 DEPred=-3.59D-06 R= 1.26D+00
SS= 1.41D+00 RLast= 8.00D-03 DXNew= 8.4853D-01 2.4000D-02
Trust test= 1.26D+00 RLast= 8.00D-03 DXMaxT set to 5.05D-01
ITU= 1 1 1 0
Eigenvalues --- 0.00230 0.06285 0.06769 0.08196 0.08308
Eigenvalues --- 0.09867 0.13228 0.13906 0.13906 0.13906
Eigenvalues --- 0.13906 0.16489 0.17355 0.18843 0.20695
Eigenvalues --- 0.20696 0.20696 0.22488
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3
RFO step: Lambda=-6.93040338D-07.
DidBck=F Rises=F RFO-DIIS coefs: 1.37495 -0.37495
Iteration 1 RMS(Cart)= 0.00144291 RMS(Int)= 0.00000070
Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000004
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 3.95579 0.00003 0.00063 -0.00023 0.00040 3.95619
R2 3.95579 0.00003 0.00063 -0.00023 0.00039 3.95619
R3 4.70474 -0.00002 -0.00123 0.00019 -0.00104 4.70370
R4 4.70474 -0.00002 -0.00123 0.00019 -0.00104 4.70370
R5 3.95579 0.00003 0.00063 -0.00023 0.00039 3.95619
R6 3.95579 0.00003 0.00063 -0.00023 0.00039 3.95619
R7 4.70474 -0.00002 -0.00123 0.00019 -0.00104 4.70370
R8 4.70474 -0.00002 -0.00123 0.00019 -0.00104 4.70370
A1 2.12876 -0.00022 -0.00051 -0.00150 -0.00202 2.12675
A2 1.91519 0.00009 0.00021 0.00052 0.00073 1.91592
A3 1.91519 0.00009 0.00021 0.00052 0.00074 1.91592
A4 1.91517 0.00009 0.00021 0.00053 0.00074 1.91591
A5 1.91517 0.00009 0.00021 0.00053 0.00074 1.91591
A6 1.60183 -0.00009 -0.00025 -0.00022 -0.00047 1.60136
A7 2.12876 -0.00022 -0.00051 -0.00150 -0.00202 2.12675
A8 1.91518 0.00009 0.00021 0.00052 0.00074 1.91592
A9 1.91518 0.00009 0.00021 0.00052 0.00074 1.91592
A10 1.91518 0.00009 0.00021 0.00053 0.00074 1.91592
A11 1.91518 0.00009 0.00021 0.00053 0.00074 1.91592
A12 1.60183 -0.00009 -0.00025 -0.00022 -0.00047 1.60136
A13 1.53976 0.00009 0.00025 0.00022 0.00047 1.54023
A14 1.53976 0.00009 0.00025 0.00022 0.00047 1.54023
D1 -1.94985 -0.00007 -0.00013 -0.00054 -0.00067 -1.95052
D2 1.94972 0.00007 0.00020 0.00061 0.00081 1.95053
D3 -0.00005 0.00000 0.00003 0.00003 0.00006 0.00001
D4 1.94985 0.00007 0.00013 0.00054 0.00067 1.95052
D5 -1.94972 -0.00007 -0.00020 -0.00061 -0.00081 -1.95053
D6 0.00005 0.00000 -0.00003 -0.00003 -0.00006 -0.00001
D7 1.94985 0.00007 0.00013 0.00054 0.00067 1.95052
D8 -1.94973 -0.00007 -0.00020 -0.00060 -0.00080 -1.95053
D9 0.00005 0.00000 -0.00003 -0.00003 -0.00006 -0.00001
D10 -1.94984 -0.00007 -0.00013 -0.00054 -0.00067 -1.95052
D11 1.94973 0.00007 0.00020 0.00060 0.00080 1.95053
D12 -0.00005 0.00000 0.00003 0.00003 0.00006 0.00001
Item Value Threshold Converged?
Maximum Force 0.000219 0.000450 YES
RMS Force 0.000084 0.000300 YES
Maximum Displacement 0.003911 0.001800 NO
RMS Displacement 0.001443 0.001200 NO
Predicted change in Energy=-1.063325D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.732948 0.000068 0.000000
2 13 0 1.732948 0.000048 0.000000
3 17 0 -2.750256 -1.829665 0.000002
4 17 0 -2.750239 1.829812 0.000000
5 17 0 2.750230 -1.829700 0.000000
6 17 0 2.750266 1.829777 0.000000
7 35 0 0.000000 0.000070 -1.786744
8 35 0 0.000001 0.000071 1.786745
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.465896 0.000000
3 Cl 2.093523 4.842207 0.000000
4 Cl 2.093524 4.842210 3.659477 0.000000
5 Cl 4.842203 2.093524 5.500485 6.606602 0.000000
6 Cl 4.842214 2.093524 6.606607 5.500505 3.659477
7 Br 2.489088 2.489089 3.755569 3.755559 3.755566
8 Br 2.489089 2.489088 3.755568 3.755559 3.755566
6 7 8
6 Cl 0.000000
7 Br 3.755562 0.000000
8 Br 3.755561 3.573488 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 1.732948 -0.000004 0.000000
2 13 0 -1.732948 -0.000004 0.000000
3 17 0 2.750245 -1.829743 -0.000002
4 17 0 2.750250 1.829734 0.000001
5 17 0 -2.750240 -1.829747 0.000001
6 17 0 -2.750255 1.829730 0.000001
7 35 0 0.000000 0.000007 1.786744
8 35 0 0.000000 0.000008 -1.786744
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5198402 0.2993331 0.2931532
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
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 750.1263523331 Hartrees.
Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 679 LenP2D= 3980.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
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) (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)
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=37523836.
SCF Done: E(RB3LYP) = -2352.40630754 A.U. after 7 cycles
Convg = 0.1891D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980.
LDataN: DoStor=T MaxTD1= 6 Len= 172
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 13 -0.000006425 0.000000550 0.000000029
2 13 0.000006421 0.000000313 -0.000000021
3 17 -0.000034216 0.000052586 -0.000000012
4 17 -0.000034341 -0.000052825 0.000000001
5 17 0.000034246 0.000052644 0.000000011
6 17 0.000034316 -0.000052771 0.000000000
7 35 0.000000008 -0.000000249 -0.000034759
8 35 -0.000000008 -0.000000247 0.000034750
-------------------------------------------------------------------
Cartesian Forces: Max 0.000052825 RMS 0.000027622
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000106430 RMS 0.000042264
Search for a local minimum.
Step number 5 out of a maximum of 44
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 5
DE= -1.44D-06 DEPred=-1.06D-06 R= 1.35D+00
SS= 1.41D+00 RLast= 4.77D-03 DXNew= 8.4853D-01 1.4300D-02
Trust test= 1.35D+00 RLast= 4.77D-03 DXMaxT set to 5.05D-01
ITU= 1 1 1 1 0
Eigenvalues --- 0.00230 0.05763 0.06769 0.08198 0.08307
Eigenvalues --- 0.09862 0.11127 0.13904 0.13904 0.13904
Eigenvalues --- 0.13904 0.16485 0.17352 0.17934 0.20695
Eigenvalues --- 0.20696 0.20696 0.21961
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3
RFO step: Lambda=-2.02673972D-07.
DidBck=F Rises=F RFO-DIIS coefs: 2.10888 -1.51639 0.40751
Iteration 1 RMS(Cart)= 0.00137986 RMS(Int)= 0.00000048
Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000007
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 3.95619 -0.00003 -0.00024 0.00011 -0.00013 3.95605
R2 3.95619 -0.00003 -0.00025 0.00011 -0.00014 3.95605
R3 4.70370 0.00004 0.00018 0.00018 0.00036 4.70406
R4 4.70370 0.00004 0.00018 0.00018 0.00036 4.70406
R5 3.95619 -0.00003 -0.00024 0.00011 -0.00013 3.95605
R6 3.95619 -0.00003 -0.00024 0.00011 -0.00013 3.95605
R7 4.70370 0.00004 0.00018 0.00018 0.00036 4.70406
R8 4.70370 0.00004 0.00018 0.00018 0.00036 4.70406
A1 2.12675 -0.00011 -0.00167 0.00000 -0.00168 2.12507
A2 1.91592 0.00004 0.00058 0.00001 0.00059 1.91652
A3 1.91592 0.00004 0.00058 0.00001 0.00059 1.91652
A4 1.91591 0.00004 0.00059 0.00001 0.00060 1.91652
A5 1.91591 0.00004 0.00059 0.00001 0.00060 1.91652
A6 1.60136 -0.00003 -0.00025 -0.00005 -0.00030 1.60106
A7 2.12675 -0.00011 -0.00167 0.00000 -0.00168 2.12507
A8 1.91592 0.00004 0.00059 0.00001 0.00060 1.91652
A9 1.91592 0.00004 0.00059 0.00001 0.00060 1.91652
A10 1.91592 0.00004 0.00059 0.00001 0.00060 1.91652
A11 1.91592 0.00004 0.00059 0.00001 0.00060 1.91652
A12 1.60136 -0.00003 -0.00025 -0.00005 -0.00030 1.60106
A13 1.54023 0.00003 0.00025 0.00005 0.00030 1.54053
A14 1.54023 0.00003 0.00025 0.00005 0.00030 1.54053
D1 -1.95052 -0.00004 -0.00060 -0.00002 -0.00062 -1.95114
D2 1.95053 0.00004 0.00068 -0.00003 0.00064 1.95117
D3 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002
D4 1.95052 0.00004 0.00060 0.00002 0.00062 1.95114
D5 -1.95053 -0.00004 -0.00068 0.00003 -0.00064 -1.95117
D6 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00002
D7 1.95052 0.00004 0.00060 0.00002 0.00062 1.95114
D8 -1.95053 -0.00004 -0.00067 0.00003 -0.00064 -1.95117
D9 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00002
D10 -1.95052 -0.00004 -0.00060 -0.00002 -0.00062 -1.95114
D11 1.95053 0.00004 0.00067 -0.00003 0.00064 1.95117
D12 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002
Item Value Threshold Converged?
Maximum Force 0.000106 0.000450 YES
RMS Force 0.000042 0.000300 YES
Maximum Displacement 0.003622 0.001800 NO
RMS Displacement 0.001380 0.001200 NO
Predicted change in Energy=-3.229572D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.733346 0.000072 0.000001
2 13 0 1.733347 0.000050 0.000000
3 17 0 -2.752136 -1.828756 0.000002
4 17 0 -2.752156 1.828889 0.000000
5 17 0 2.752113 -1.828792 0.000000
6 17 0 2.752180 1.828854 -0.000001
7 35 0 0.000000 0.000081 -1.786623
8 35 0 0.000001 0.000083 1.786624
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.466693 0.000000
3 Cl 2.093453 4.843975 0.000000
4 Cl 2.093453 4.844005 3.657645 0.000000
5 Cl 4.843974 2.093453 5.504249 6.608752 0.000000
6 Cl 4.844005 2.093453 6.608752 5.504336 3.657645
7 Br 2.489280 2.489280 3.756451 3.756450 3.756451
8 Br 2.489280 2.489280 3.756451 3.756451 3.756451
6 7 8
6 Cl 0.000000
7 Br 3.756451 0.000000
8 Br 3.756451 3.573246 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 1.733347 -0.000004 0.000000
2 13 0 -1.733347 -0.000004 0.000000
3 17 0 2.752125 -1.828839 -0.000001
4 17 0 2.752168 1.828807 0.000000
5 17 0 -2.752125 -1.828839 0.000000
6 17 0 -2.752168 1.828807 0.000001
7 35 0 0.000000 0.000016 1.786623
8 35 0 0.000000 0.000018 -1.786623
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5201275 0.2991440 0.2929038
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
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 750.0438089439 Hartrees.
Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 679 LenP2D= 3980.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
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) (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)
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=37523836.
SCF Done: E(RB3LYP) = -2352.40630798 A.U. after 6 cycles
Convg = 0.6722D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980.
LDataN: DoStor=T MaxTD1= 6 Len= 172
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 13 -0.000012938 0.000000118 0.000000013
2 13 0.000012939 0.000000116 -0.000000003
3 17 0.000000947 0.000002857 -0.000000004
4 17 0.000000939 -0.000002888 -0.000000001
5 17 -0.000000946 0.000002858 0.000000002
6 17 -0.000000940 -0.000002888 0.000000000
7 35 0.000000002 -0.000000087 -0.000001597
8 35 -0.000000003 -0.000000086 0.000001590
-------------------------------------------------------------------
Cartesian Forces: Max 0.000012939 RMS 0.000003961
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000007151 RMS 0.000003201
Search for a local minimum.
Step number 6 out of a maximum of 44
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 5
6
DE= -4.38D-07 DEPred=-3.23D-07 R= 1.36D+00
Trust test= 1.36D+00 RLast= 3.55D-03 DXMaxT set to 5.05D-01
ITU= 0 1 1 1 1 0
Eigenvalues --- 0.00230 0.06209 0.06769 0.08198 0.08306
Eigenvalues --- 0.08638 0.09858 0.13904 0.13904 0.13904
Eigenvalues --- 0.13904 0.16481 0.17349 0.17597 0.20695
Eigenvalues --- 0.20696 0.20696 0.21841
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3
RFO step: Lambda=-8.96721951D-10.
DidBck=F Rises=F RFO-DIIS coefs: 1.12561 -0.23323 0.13732 -0.02970
Iteration 1 RMS(Cart)= 0.00005870 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 3.95605 0.00000 -0.00001 -0.00001 -0.00002 3.95603
R2 3.95605 0.00000 -0.00001 -0.00001 -0.00002 3.95603
R3 4.70406 0.00000 0.00006 0.00000 0.00006 4.70412
R4 4.70406 0.00000 0.00006 0.00000 0.00006 4.70412
R5 3.95605 0.00000 -0.00001 -0.00001 -0.00002 3.95603
R6 3.95605 0.00000 -0.00001 -0.00001 -0.00002 3.95603
R7 4.70406 0.00000 0.00006 0.00000 0.00006 4.70412
R8 4.70406 0.00000 0.00006 0.00000 0.00006 4.70412
A1 2.12507 0.00000 -0.00003 0.00001 -0.00002 2.12505
A2 1.91652 0.00000 0.00001 0.00000 0.00001 1.91653
A3 1.91652 0.00000 0.00001 0.00000 0.00001 1.91653
A4 1.91652 0.00000 0.00001 0.00000 0.00002 1.91653
A5 1.91652 0.00000 0.00001 0.00000 0.00002 1.91653
A6 1.60106 -0.00001 -0.00001 -0.00003 -0.00004 1.60103
A7 2.12507 0.00000 -0.00003 0.00001 -0.00002 2.12505
A8 1.91652 0.00000 0.00001 0.00000 0.00001 1.91653
A9 1.91652 0.00000 0.00001 0.00000 0.00001 1.91653
A10 1.91652 0.00000 0.00001 0.00000 0.00002 1.91653
A11 1.91652 0.00000 0.00001 0.00000 0.00002 1.91653
A12 1.60106 -0.00001 -0.00001 -0.00003 -0.00004 1.60103
A13 1.54053 0.00001 0.00001 0.00003 0.00004 1.54057
A14 1.54053 0.00001 0.00001 0.00003 0.00004 1.54057
D1 -1.95114 0.00000 -0.00002 0.00000 -0.00001 -1.95115
D2 1.95117 0.00000 0.00001 -0.00002 -0.00001 1.95117
D3 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001
D4 1.95114 0.00000 0.00002 0.00000 0.00001 1.95115
D5 -1.95117 0.00000 -0.00001 0.00002 0.00001 -1.95117
D6 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001
D7 1.95114 0.00000 0.00002 0.00000 0.00001 1.95115
D8 -1.95117 0.00000 -0.00001 0.00002 0.00001 -1.95117
D9 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001
D10 -1.95114 0.00000 -0.00002 0.00000 -0.00001 -1.95115
D11 1.95117 0.00000 0.00001 -0.00002 -0.00001 1.95117
D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001
Item Value Threshold Converged?
Maximum Force 0.000007 0.000450 YES
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.000170 0.001800 YES
RMS Displacement 0.000059 0.001200 YES
Predicted change in Energy=-1.208965D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,3) 2.0935 -DE/DX = 0.0 !
! R2 R(1,4) 2.0935 -DE/DX = 0.0 !
! R3 R(1,7) 2.4893 -DE/DX = 0.0 !
! R4 R(1,8) 2.4893 -DE/DX = 0.0 !
! R5 R(2,5) 2.0935 -DE/DX = 0.0 !
! R6 R(2,6) 2.0935 -DE/DX = 0.0 !
! R7 R(2,7) 2.4893 -DE/DX = 0.0 !
! R8 R(2,8) 2.4893 -DE/DX = 0.0 !
! A1 A(3,1,4) 121.7574 -DE/DX = 0.0 !
! A2 A(3,1,7) 109.8083 -DE/DX = 0.0 !
! A3 A(3,1,8) 109.8082 -DE/DX = 0.0 !
! A4 A(4,1,7) 109.8082 -DE/DX = 0.0 !
! A5 A(4,1,8) 109.8082 -DE/DX = 0.0 !
! A6 A(7,1,8) 91.7343 -DE/DX = 0.0 !
! A7 A(5,2,6) 121.7574 -DE/DX = 0.0 !
! A8 A(5,2,7) 109.8082 -DE/DX = 0.0 !
! A9 A(5,2,8) 109.8083 -DE/DX = 0.0 !
! A10 A(6,2,7) 109.8082 -DE/DX = 0.0 !
! A11 A(6,2,8) 109.8082 -DE/DX = 0.0 !
! A12 A(7,2,8) 91.7343 -DE/DX = 0.0 !
! A13 A(1,7,2) 88.2657 -DE/DX = 0.0 !
! A14 A(1,8,2) 88.2657 -DE/DX = 0.0 !
! D1 D(3,1,7,2) -111.7921 -DE/DX = 0.0 !
! D2 D(4,1,7,2) 111.794 -DE/DX = 0.0 !
! D3 D(8,1,7,2) 0.001 -DE/DX = 0.0 !
! D4 D(3,1,8,2) 111.7921 -DE/DX = 0.0 !
! D5 D(4,1,8,2) -111.794 -DE/DX = 0.0 !
! D6 D(7,1,8,2) -0.001 -DE/DX = 0.0 !
! D7 D(5,2,7,1) 111.7921 -DE/DX = 0.0 !
! D8 D(6,2,7,1) -111.794 -DE/DX = 0.0 !
! D9 D(8,2,7,1) -0.001 -DE/DX = 0.0 !
! D10 D(5,2,8,1) -111.7921 -DE/DX = 0.0 !
! D11 D(6,2,8,1) 111.794 -DE/DX = 0.0 !
! D12 D(7,2,8,1) 0.001 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.733346 0.000072 0.000001
2 13 0 1.733347 0.000050 0.000000
3 17 0 -2.752136 -1.828756 0.000002
4 17 0 -2.752156 1.828889 0.000000
5 17 0 2.752113 -1.828792 0.000000
6 17 0 2.752180 1.828854 -0.000001
7 35 0 0.000000 0.000081 -1.786623
8 35 0 0.000001 0.000083 1.786624
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.466693 0.000000
3 Cl 2.093453 4.843975 0.000000
4 Cl 2.093453 4.844005 3.657645 0.000000
5 Cl 4.843974 2.093453 5.504249 6.608752 0.000000
6 Cl 4.844005 2.093453 6.608752 5.504336 3.657645
7 Br 2.489280 2.489280 3.756451 3.756450 3.756451
8 Br 2.489280 2.489280 3.756451 3.756451 3.756451
6 7 8
6 Cl 0.000000
7 Br 3.756451 0.000000
8 Br 3.756451 3.573246 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 1.733347 -0.000004 0.000000
2 13 0 -1.733347 -0.000004 0.000000
3 17 0 2.752125 -1.828839 -0.000001
4 17 0 2.752168 1.828807 0.000000
5 17 0 -2.752125 -1.828839 0.000000
6 17 0 -2.752168 1.828807 0.000001
7 35 0 0.000000 0.000016 1.786623
8 35 0 0.000000 0.000018 -1.786623
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5201275 0.2991440 0.2929038
**********************************************************************
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 -- -101.53735-101.53735-101.53734-101.53733 -56.15905
Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109
Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606
Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22588 -7.22586
Alpha occ. eigenvalues -- -7.22585 -7.22585 -4.24814 -4.24814 -2.80225
Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924
Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83134 -0.83025
Alpha occ. eigenvalues -- -0.82361 -0.49395 -0.48452 -0.43059 -0.42575
Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40315 -0.38053 -0.37062
Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35662 -0.35471 -0.34942
Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500
Alpha virt. eigenvalues -- -0.06865 -0.06245 -0.03017 0.01473 0.01664
Alpha virt. eigenvalues -- 0.02759 0.02921 0.04716 0.08945 0.11971
Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188
Alpha virt. eigenvalues -- 0.21437 0.32015 0.32840 0.32972 0.33800
Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41250 0.43199
Alpha virt. eigenvalues -- 0.43428 0.43574 0.45080 0.45510 0.46125
Alpha virt. eigenvalues -- 0.48468 0.50128 0.50688 0.53933 0.55141
Alpha virt. eigenvalues -- 0.55992 0.57300 0.59707 0.60594 0.61069
Alpha virt. eigenvalues -- 0.61897 0.62564 0.62891 0.64005 0.67435
Alpha virt. eigenvalues -- 0.68137 0.68425 0.79571 0.84946 0.85002
Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85405 0.85561
Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673
Alpha virt. eigenvalues -- 0.94964 0.95381 0.98986 1.01984 1.20468
Alpha virt. eigenvalues -- 1.21261 1.27166 1.27696 19.05625 19.81321
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Al 11.303530 -0.036940 0.412329 0.412329 -0.004221 -0.004221
2 Al -0.036940 11.303530 -0.004221 -0.004221 0.412329 0.412329
3 Cl 0.412329 -0.004221 16.828095 -0.017300 0.000048 -0.000001
4 Cl 0.412329 -0.004221 -0.017300 16.828095 -0.000001 0.000048
5 Cl -0.004221 0.412329 0.000048 -0.000001 16.828095 -0.017300
6 Cl -0.004221 0.412329 -0.000001 0.000048 -0.017300 16.828095
7 Br 0.213354 0.213354 -0.017821 -0.017821 -0.017821 -0.017821
8 Br 0.213354 0.213354 -0.017821 -0.017821 -0.017821 -0.017821
7 8
1 Al 0.213354 0.213354
2 Al 0.213354 0.213354
3 Cl -0.017821 -0.017821
4 Cl -0.017821 -0.017821
5 Cl -0.017821 -0.017821
6 Cl -0.017821 -0.017821
7 Br 6.815765 -0.047317
8 Br -0.047317 6.815765
Mulliken atomic charges:
1
1 Al 0.490485
2 Al 0.490485
3 Cl -0.183307
4 Cl -0.183307
5 Cl -0.183307
6 Cl -0.183307
7 Br -0.123871
8 Br -0.123871
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Al 0.490485
2 Al 0.490485
3 Cl -0.183307
4 Cl -0.183307
5 Cl -0.183307
6 Cl -0.183307
7 Br -0.123871
8 Br -0.123871
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 3338.3722
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -115.7052 YY= -114.1690 ZZ= -104.1843
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.3524 YY= -2.8161 ZZ= 7.1685
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0014 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -2990.9910 YYYY= -1155.0029 ZZZZ= -708.5626 XXXY= 0.0000
XXXZ= 0.0003 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0002
ZZZY= -0.0001 XXYY= -710.1500 XXZZ= -580.2804 YYZZ= -317.4752
XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.0000
N-N= 7.500438089439D+02 E-N=-7.084762815723D+03 KE= 2.329846365828D+03
1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Feb-2013
\0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Br2Cl4 O
ptimization GEN\\0,1\Al,-1.7333464772,0.0000720588,0.0000005647\Al,1.7
333469766,0.0000496121,0.0000001419\Cl,-2.7521361983,-1.8287559305,0.0
000017272\Cl,-2.7521556352,1.828889296,0.0000001795\Cl,2.7521129519,-1
.8287916119,0.0000003525\Cl,2.7521798725,1.8288536243,-0.0000007226\Br
,-0.0000000866,0.0000813481,-1.7866228034\Br,0.0000005964,0.0000826032
,1.7866235603\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.406308\RMSD
=6.722e-09\RMSF=3.961e-06\Dipole=0.,0.0000102,-0.0000001\Quadrupole=-3
.2358989,-2.0937376,5.3296365,0.0000076,0.0000028,0.0000027\PG=C01 [X(
Al2Br2Cl4)]\\@
SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 3 minutes 23.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 15:19:39 2013.