Log. File5Al2Br2Cl4
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73133/Gau-32143.inp -scrdir=/home/scan-user-1/run/73133/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 32144.
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
26-Feb-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3920586.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 Optimization4 GEN
---------------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
Al -1.35268 0.51059 -0.18388
Al 2.06968 -0.24858 -0.23179
Cl -1.82966 2.62548 -0.31141
Cl 3.50125 1.36743 -0.40355
Cl 2.6397 -2.33991 -0.21257
Br 0.42613 0.21232 1.61523
Br -2.94574 -1.13935 -0.12548
Cl 0.32783 0.05524 -1.82174
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,3) 2.1718 estimate D2E/DX2 !
! R2 R(1,6) 2.5475 estimate D2E/DX2 !
! R3 R(1,7) 2.2942 estimate D2E/DX2 !
! R4 R(1,8) 2.3904 estimate D2E/DX2 !
! R5 R(2,4) 2.1657 estimate D2E/DX2 !
! R6 R(2,5) 2.1677 estimate D2E/DX2 !
! R7 R(2,6) 2.515 estimate D2E/DX2 !
! R8 R(2,8) 2.3779 estimate D2E/DX2 !
! A1 A(3,1,6) 107.9895 estimate D2E/DX2 !
! A2 A(3,1,7) 123.3208 estimate D2E/DX2 !
! A3 A(3,1,8) 107.4379 estimate D2E/DX2 !
! A4 A(6,1,7) 112.499 estimate D2E/DX2 !
! A5 A(6,1,8) 88.3208 estimate D2E/DX2 !
! A6 A(7,1,8) 111.6295 estimate D2E/DX2 !
! A7 A(4,2,5) 123.1451 estimate D2E/DX2 !
! A8 A(4,2,6) 110.7 estimate D2E/DX2 !
! A9 A(4,2,8) 109.6237 estimate D2E/DX2 !
! A10 A(5,2,6) 110.0072 estimate D2E/DX2 !
! A11 A(5,2,8) 108.773 estimate D2E/DX2 !
! A12 A(6,2,8) 89.3661 estimate D2E/DX2 !
! A13 A(1,6,2) 87.6567 estimate D2E/DX2 !
! A14 A(1,8,2) 94.6563 estimate D2E/DX2 !
! D1 D(3,1,6,2) -107.8622 estimate D2E/DX2 !
! D2 D(7,1,6,2) 112.7055 estimate D2E/DX2 !
! D3 D(8,1,6,2) -0.0625 estimate D2E/DX2 !
! D4 D(3,1,8,2) 108.4059 estimate D2E/DX2 !
! D5 D(6,1,8,2) 0.0662 estimate D2E/DX2 !
! D6 D(7,1,8,2) -113.5248 estimate D2E/DX2 !
! D7 D(4,2,6,1) 110.8476 estimate D2E/DX2 !
! D8 D(5,2,6,1) -109.7216 estimate D2E/DX2 !
! D9 D(8,2,6,1) 0.0628 estimate D2E/DX2 !
! D10 D(4,2,8,1) -111.866 estimate D2E/DX2 !
! D11 D(5,2,8,1) 110.8872 estimate D2E/DX2 !
! D12 D(6,2,8,1) -0.0671 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 -1.352681 0.510589 -0.183880
2 13 0 2.069677 -0.248577 -0.231786
3 17 0 -1.829660 2.625478 -0.311414
4 17 0 3.501251 1.367427 -0.403552
5 17 0 2.639703 -2.339906 -0.212566
6 35 0 0.426133 0.212319 1.615233
7 35 0 -2.945735 -1.139352 -0.125484
8 17 0 0.327830 0.055236 -1.821736
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.505875 0.000000
3 Cl 2.171757 4.844725 0.000000
4 Cl 4.933871 2.165728 5.478120 0.000000
5 Cl 4.905637 2.167708 6.681318 3.810913 0.000000
6 Br 2.547538 2.514983 3.824122 3.855661 3.841171
7 Br 2.294240 5.095011 3.931175 6.922781 5.713671
8 Cl 2.390405 2.377872 3.679943 3.715332 3.697417
6 7 8
6 Br 0.000000
7 Br 4.028226 0.000000
8 Cl 3.441961 3.875634 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 -1.352681 0.510589 -0.183880
2 13 0 2.069677 -0.248577 -0.231786
3 17 0 -1.829659 2.625478 -0.311414
4 17 0 3.501251 1.367426 -0.403552
5 17 0 2.639703 -2.339907 -0.212566
6 35 0 0.426133 0.212319 1.615233
7 35 0 -2.945735 -1.139351 -0.125484
8 17 0 0.327830 0.055236 -1.821736
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5331308 0.2536036 0.2227254
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 766.9163258314 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= 684 LenP2D= 4042.
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.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -2352.40313227 A.U. after 12 cycles
Convg = 0.7379D-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 -- -101.58809-101.53883-101.53840-101.53794 -56.17675
Alpha occ. eigenvalues -- -56.17617 -9.52204 -9.47123 -9.47081 -9.47031
Alpha occ. eigenvalues -- -7.28048 -7.27909 -7.27580 -7.23128 -7.23084
Alpha occ. eigenvalues -- -7.23035 -7.22614 -7.22595 -7.22571 -7.22553
Alpha occ. eigenvalues -- -7.22523 -7.22503 -4.26186 -4.26053 -2.81610
Alpha occ. eigenvalues -- -2.81510 -2.81508 -2.81393 -2.81312 -2.81170
Alpha occ. eigenvalues -- -0.88767 -0.83645 -0.83130 -0.82614 -0.82484
Alpha occ. eigenvalues -- -0.78630 -0.49898 -0.48785 -0.43891 -0.42590
Alpha occ. eigenvalues -- -0.41866 -0.40229 -0.39596 -0.38569 -0.38320
Alpha occ. eigenvalues -- -0.36567 -0.35360 -0.35177 -0.34690 -0.34531
Alpha occ. eigenvalues -- -0.34159 -0.33761 -0.32872 -0.32512
Alpha virt. eigenvalues -- -0.09096 -0.07675 -0.04597 -0.00066 0.00889
Alpha virt. eigenvalues -- 0.01110 0.02492 0.03858 0.08292 0.11995
Alpha virt. eigenvalues -- 0.12714 0.14672 0.15204 0.17318 0.17544
Alpha virt. eigenvalues -- 0.20057 0.30567 0.32542 0.33574 0.34033
Alpha virt. eigenvalues -- 0.34435 0.34654 0.36845 0.39736 0.40508
Alpha virt. eigenvalues -- 0.42865 0.44693 0.44883 0.46878 0.47367
Alpha virt. eigenvalues -- 0.49596 0.50494 0.50614 0.52947 0.53191
Alpha virt. eigenvalues -- 0.54673 0.55993 0.58606 0.59071 0.60164
Alpha virt. eigenvalues -- 0.60412 0.60592 0.62039 0.63636 0.64308
Alpha virt. eigenvalues -- 0.66121 0.68116 0.74572 0.81584 0.82742
Alpha virt. eigenvalues -- 0.83802 0.85326 0.85392 0.85548 0.85712
Alpha virt. eigenvalues -- 0.85975 0.86402 0.90679 0.90889 0.92094
Alpha virt. eigenvalues -- 0.94072 0.94991 0.97826 1.02095 1.06410
Alpha virt. eigenvalues -- 1.19074 1.20264 1.22605 19.20072 19.45665
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Al 11.275220 -0.031730 0.383854 -0.003383 -0.003167 0.203045
2 Al -0.031730 11.242829 -0.003578 0.390524 0.388510 0.214955
3 Cl 0.383854 -0.003578 16.891735 0.000031 -0.000001 -0.016253
4 Cl -0.003383 0.390524 0.000031 16.874372 -0.013047 -0.014800
5 Cl -0.003167 0.388510 -0.000001 -0.013047 16.880542 -0.015633
6 Br 0.203045 0.214955 -0.016253 -0.014800 -0.015633 6.840003
7 Br 0.430998 -0.002408 -0.013661 -0.000001 0.000016 -0.014279
8 Cl 0.174499 0.181565 -0.016121 -0.014582 -0.015489 -0.047083
7 8
1 Al 0.430998 0.174499
2 Al -0.002408 0.181565
3 Cl -0.013661 -0.016121
4 Cl -0.000001 -0.014582
5 Cl 0.000016 -0.015489
6 Br -0.014279 -0.047083
7 Br 6.755183 -0.014186
8 Cl -0.014186 16.982926
Mulliken atomic charges:
1
1 Al 0.570663
2 Al 0.619334
3 Cl -0.226006
4 Cl -0.219113
5 Cl -0.221732
6 Br -0.149955
7 Br -0.141662
8 Cl -0.231529
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Al 0.570663
2 Al 0.619334
3 Cl -0.226006
4 Cl -0.219113
5 Cl -0.221732
6 Br -0.149955
7 Br -0.141662
8 Cl -0.231529
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 3335.8549
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.3423 Y= -0.2444 Z= 0.1743 Tot= 0.4552
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -116.2817 YY= -116.2902 ZZ= -104.8359
XY= 0.9101 XZ= 0.4592 YZ= 0.5616
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -3.8125 YY= -3.8209 ZZ= 7.6334
XY= 0.9101 XZ= 0.4592 YZ= 0.5616
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -100.5878 YYY= -37.0858 ZZZ= 49.8453 XYY= -33.2355
XXY= -13.3088 XXZ= 21.4476 XZZ= -28.5654 YZZ= -10.6762
YYZ= 19.6045 XYZ= -0.3111
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3268.2542 YYYY= -1390.4443 ZZZZ= -650.4963 XXXY= 128.0548
XXXZ= 46.0950 YYYX= 154.0513 YYYZ= 16.6417 ZZZX= 35.0768
ZZZY= 17.4036 XXYY= -790.6510 XXZZ= -617.9266 YYZZ= -343.9396
XXYZ= 8.0731 YYXZ= 11.9121 ZZXY= 35.9625
N-N= 7.669163258314D+02 E-N=-7.117425996950D+03 KE= 2.329408318290D+03
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 684 LenP2D= 4042.
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 0.006005639 0.015075571 -0.004549363
2 13 0.005914057 -0.002166331 -0.005038232
3 17 0.003766620 -0.022003463 0.001377276
4 17 -0.014216405 -0.016881971 0.001842743
5 17 -0.005069763 0.021548573 -0.000135472
6 35 -0.001202182 -0.000731022 -0.006111014
7 35 0.005110793 0.005104926 -0.000114491
8 17 -0.000308759 0.000053717 0.012728553
-------------------------------------------------------------------
Cartesian Forces: Max 0.022003463 RMS 0.009317375
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.022335182 RMS 0.007473907
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 0.07188 0.07570 0.10498 0.10943
Eigenvalues --- 0.12315 0.12741 0.12877 0.13266 0.13291
Eigenvalues --- 0.13346 0.16308 0.17078 0.17845 0.20545
Eigenvalues --- 0.20778 0.20893 0.25000
RFO step: Lambda=-1.02706392D-02 EMin= 2.30002730D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.05254875 RMS(Int)= 0.00016385
Iteration 2 RMS(Cart)= 0.00023177 RMS(Int)= 0.00004027
Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004027
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.10403 -0.02234 0.00000 -0.10354 -0.10354 4.00049
R2 4.81415 -0.00658 0.00000 -0.08473 -0.08472 4.72943
R3 4.33548 -0.00722 0.00000 -0.06034 -0.06034 4.27514
R4 4.51721 -0.01110 0.00000 -0.08649 -0.08647 4.43074
R5 4.09263 -0.02214 0.00000 -0.10100 -0.10100 3.99163
R6 4.09637 -0.02212 0.00000 -0.10146 -0.10146 3.99491
R7 4.75263 -0.00533 0.00000 -0.06747 -0.06749 4.68514
R8 4.49353 -0.01056 0.00000 -0.08174 -0.08176 4.41177
A1 1.88477 0.00083 0.00000 0.00662 0.00651 1.89128
A2 2.15235 -0.00098 0.00000 -0.00764 -0.00764 2.14471
A3 1.87514 0.00096 0.00000 0.00790 0.00780 1.88295
A4 1.96348 -0.00148 0.00000 -0.00827 -0.00827 1.95520
A5 1.54149 0.00334 0.00000 0.01578 0.01583 1.55732
A6 1.94830 -0.00126 0.00000 -0.00659 -0.00658 1.94173
A7 2.14929 -0.00126 0.00000 -0.00880 -0.00881 2.14048
A8 1.93208 -0.00019 0.00000 -0.00126 -0.00125 1.93083
A9 1.91329 0.00004 0.00000 0.00081 0.00083 1.91412
A10 1.91999 -0.00033 0.00000 0.00076 0.00072 1.92071
A11 1.89845 -0.00002 0.00000 0.00325 0.00322 1.90167
A12 1.55973 0.00306 0.00000 0.01162 0.01154 1.57128
A13 1.52990 -0.00418 0.00000 -0.01566 -0.01567 1.51423
A14 1.65206 -0.00222 0.00000 -0.01173 -0.01170 1.64036
D1 -1.88255 -0.00178 0.00000 -0.01236 -0.01244 -1.89499
D2 1.96708 0.00027 0.00000 0.00022 0.00020 1.96728
D3 -0.00109 0.00040 0.00000 0.00169 0.00172 0.00063
D4 1.89204 0.00159 0.00000 0.01081 0.01090 1.90294
D5 0.00116 -0.00042 0.00000 -0.00179 -0.00182 -0.00066
D6 -1.98138 -0.00004 0.00000 0.00149 0.00149 -1.97989
D7 1.93465 0.00084 0.00000 0.00366 0.00363 1.93829
D8 -1.91500 -0.00151 0.00000 -0.00972 -0.00973 -1.92473
D9 0.00110 -0.00040 0.00000 -0.00170 -0.00172 -0.00063
D10 -1.95243 -0.00054 0.00000 -0.00136 -0.00135 -1.95378
D11 1.93535 0.00118 0.00000 0.00719 0.00722 1.94257
D12 -0.00117 0.00043 0.00000 0.00181 0.00184 0.00067
Item Value Threshold Converged?
Maximum Force 0.022335 0.000450 NO
RMS Force 0.007474 0.000300 NO
Maximum Displacement 0.132725 0.001800 NO
RMS Displacement 0.052527 0.001200 NO
Predicted change in Energy=-5.455941D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.307151 0.511962 -0.186089
2 13 0 2.030276 -0.241699 -0.234089
3 17 0 -1.791133 2.569185 -0.309149
4 17 0 3.435159 1.326990 -0.399134
5 17 0 2.593423 -2.279225 -0.213528
6 35 0 0.422951 0.214376 1.597653
7 35 0 -2.875500 -1.117405 -0.127080
8 17 0 0.328494 0.059029 -1.803769
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.421802 0.000000
3 Cl 2.116967 4.744457 0.000000
4 Cl 4.816551 2.112279 5.372642 0.000000
5 Cl 4.796453 2.114018 6.537626 3.707797 0.000000
6 Br 2.502708 2.479270 3.752758 3.781331 3.769533
7 Br 2.262308 4.984470 3.847070 6.772998 5.591638
8 Cl 2.344648 2.334608 3.609375 3.637595 3.623010
6 7 8
6 Br 0.000000
7 Br 3.953242 0.000000
8 Cl 3.406278 3.802743 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 -1.314753 0.507959 -0.185627
2 13 0 2.023229 -0.243373 -0.231465
3 17 0 -1.800273 2.564416 -0.315251
4 17 0 3.426934 1.325822 -0.401649
5 17 0 2.587893 -2.280403 -0.204410
6 35 0 0.415702 0.217383 1.598928
7 35 0 -2.881886 -1.122375 -0.121271
8 17 0 0.321108 0.051053 -1.801972
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5532055 0.2636659 0.2326570
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 783.3617021920 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= 688 LenP2D= 4091.
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) = -2352.40999613 A.U. after 11 cycles
Convg = 0.5923D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4091.
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 0.007524433 0.008579740 -0.003412374
2 13 0.000336434 -0.000857454 -0.003733071
3 17 0.000517275 -0.007162235 0.000427624
4 17 -0.004185430 -0.005290119 0.000602393
5 17 -0.001215809 0.006809992 -0.000007844
6 35 -0.000975082 -0.000347515 0.000629838
7 35 -0.001412006 -0.001561820 0.000066823
8 17 -0.000589814 -0.000170590 0.005426611
-------------------------------------------------------------------
Cartesian Forces: Max 0.008579740 RMS 0.003751981
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.007103343 RMS 0.002633722
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= -6.86D-03 DEPred=-5.46D-03 R= 1.26D+00
SS= 1.41D+00 RLast= 2.50D-01 DXNew= 5.0454D-01 7.4898D-01
Trust test= 1.26D+00 RLast= 2.50D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.07074 0.07645 0.09971 0.10727
Eigenvalues --- 0.11726 0.12462 0.13127 0.13439 0.13473
Eigenvalues --- 0.13508 0.15698 0.16724 0.17708 0.18346
Eigenvalues --- 0.20648 0.20846 0.24990
RFO step: Lambda=-6.44509280D-04 EMin= 2.29999892D-03
Quartic linear search produced a step of 0.38999.
Iteration 1 RMS(Cart)= 0.02547028 RMS(Int)= 0.00016109
Iteration 2 RMS(Cart)= 0.00019564 RMS(Int)= 0.00007650
Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007650
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.00049 -0.00710 -0.04038 -0.00895 -0.04933 3.95116
R2 4.72943 -0.00143 -0.03304 0.00963 -0.02336 4.70607
R3 4.27514 0.00211 -0.02353 0.05205 0.02852 4.30366
R4 4.43074 -0.00533 -0.03372 -0.02371 -0.05741 4.37333
R5 3.99163 -0.00676 -0.03939 -0.00691 -0.04630 3.94533
R6 3.99491 -0.00689 -0.03957 -0.00781 -0.04738 3.94753
R7 4.68514 -0.00020 -0.02632 0.02366 -0.00268 4.68246
R8 4.41177 -0.00463 -0.03188 -0.01806 -0.04999 4.36178
A1 1.89128 0.00090 0.00254 0.00758 0.00991 1.90119
A2 2.14471 -0.00100 -0.00298 -0.00760 -0.01059 2.13412
A3 1.88295 0.00089 0.00304 0.00738 0.01022 1.89316
A4 1.95520 -0.00111 -0.00323 -0.00634 -0.00955 1.94565
A5 1.55732 0.00247 0.00617 0.01148 0.01771 1.57502
A6 1.94173 -0.00105 -0.00256 -0.00634 -0.00888 1.93285
A7 2.14048 -0.00097 -0.00344 -0.00637 -0.00982 2.13066
A8 1.93083 -0.00012 -0.00049 -0.00131 -0.00178 1.92905
A9 1.91412 0.00008 0.00032 0.00034 0.00070 1.91482
A10 1.92071 -0.00023 0.00028 0.00099 0.00120 1.92190
A11 1.90167 0.00006 0.00126 0.00322 0.00443 1.90610
A12 1.57128 0.00209 0.00450 0.00729 0.01167 1.58295
A13 1.51423 -0.00309 -0.00611 -0.01708 -0.02312 1.49111
A14 1.64036 -0.00147 -0.00456 -0.00169 -0.00627 1.63409
D1 -1.89499 -0.00153 -0.00485 -0.01234 -0.01735 -1.91234
D2 1.96728 0.00011 0.00008 -0.00274 -0.00269 1.96459
D3 0.00063 0.00036 0.00067 0.00018 0.00090 0.00152
D4 1.90294 0.00148 0.00425 0.01239 0.01681 1.91975
D5 -0.00066 -0.00038 -0.00071 -0.00019 -0.00097 -0.00163
D6 -1.97989 -0.00005 0.00058 0.00285 0.00344 -1.97645
D7 1.93829 0.00055 0.00142 0.00294 0.00431 1.94260
D8 -1.92473 -0.00120 -0.00379 -0.00660 -0.01041 -1.93515
D9 -0.00063 -0.00036 -0.00067 -0.00018 -0.00090 -0.00152
D10 -1.95378 -0.00031 -0.00053 -0.00127 -0.00177 -1.95555
D11 1.94257 0.00092 0.00282 0.00437 0.00725 1.94981
D12 0.00067 0.00038 0.00072 0.00019 0.00097 0.00164
Item Value Threshold Converged?
Maximum Force 0.007103 0.000450 NO
RMS Force 0.002634 0.000300 NO
Maximum Displacement 0.061649 0.001800 NO
RMS Displacement 0.025500 0.001200 NO
Predicted change in Energy=-1.045551D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.274528 0.521505 -0.188412
2 13 0 2.008507 -0.239044 -0.237984
3 17 0 -1.779432 2.546671 -0.312854
4 17 0 3.408297 1.301291 -0.401607
5 17 0 2.570108 -2.250986 -0.218529
6 35 0 0.422425 0.220930 1.609313
7 35 0 -2.848871 -1.123140 -0.132395
8 17 0 0.330011 0.065987 -1.792716
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.370343 0.000000
3 Cl 2.090864 4.702584 0.000000
4 Cl 4.752090 2.087777 5.335857 0.000000
5 Cl 4.740130 2.088944 6.476489 3.654415 0.000000
6 Br 2.490344 2.477850 3.735234 3.758511 3.750189
7 Br 2.277400 4.938309 3.826719 6.715838 5.535773
8 Cl 2.314267 2.308157 3.576805 3.596805 3.586706
6 7 8
6 Br 0.000000
7 Br 3.942265 0.000000
8 Cl 3.406810 3.778356 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 -1.283637 0.519823 -0.190533
2 13 0 1.998091 -0.246570 -0.236491
3 17 0 -1.785295 2.544710 -0.331541
4 17 0 3.400287 1.290009 -0.414218
5 17 0 2.556378 -2.259209 -0.200626
6 35 0 0.414359 0.231524 1.608219
7 35 0 -2.860651 -1.121674 -0.119386
8 17 0 0.318768 0.048193 -1.792311
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5578092 0.2673888 0.2367974
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 790.8650293730 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= 692 LenP2D= 4108.
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=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) = -2352.41097963 A.U. after 11 cycles
Convg = 0.4576D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4108.
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 0.002463380 -0.000975512 -0.000898394
2 13 -0.002613944 0.000068112 -0.001062894
3 17 -0.001151954 0.001011612 -0.000053031
4 17 0.001151132 0.001118873 -0.000025854
5 17 0.000674403 -0.001322802 0.000111915
6 35 -0.000598379 -0.000282586 0.000983669
7 35 0.000735616 0.000647479 -0.000010471
8 17 -0.000660255 -0.000265177 0.000955060
-------------------------------------------------------------------
Cartesian Forces: Max 0.002613944 RMS 0.001055273
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001599701 RMS 0.000759736
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= -9.83D-04 DEPred=-1.05D-03 R= 9.41D-01
SS= 1.41D+00 RLast= 1.28D-01 DXNew= 8.4853D-01 3.8421D-01
Trust test= 9.41D-01 RLast= 1.28D-01 DXMaxT set to 5.05D-01
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.07079 0.07795 0.08727 0.10825
Eigenvalues --- 0.11752 0.12517 0.13422 0.13619 0.13668
Eigenvalues --- 0.13669 0.15472 0.16555 0.17600 0.20592
Eigenvalues --- 0.20826 0.22258 0.25424
RFO step: Lambda=-1.26580500D-04 EMin= 2.29988922D-03
Quartic linear search produced a step of 0.01693.
Iteration 1 RMS(Cart)= 0.00925076 RMS(Int)= 0.00004370
Iteration 2 RMS(Cart)= 0.00004082 RMS(Int)= 0.00001767
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001767
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.95116 0.00126 -0.00084 0.00346 0.00262 3.95378
R2 4.70607 -0.00018 -0.00040 -0.00478 -0.00517 4.70090
R3 4.30366 -0.00098 0.00048 -0.00926 -0.00878 4.29488
R4 4.37333 -0.00143 -0.00097 -0.01383 -0.01480 4.35853
R5 3.94533 0.00160 -0.00078 0.00509 0.00431 3.94964
R6 3.94753 0.00146 -0.00080 0.00441 0.00361 3.95114
R7 4.68246 0.00056 -0.00005 0.00542 0.00537 4.68783
R8 4.36178 -0.00073 -0.00085 -0.00829 -0.00915 4.35264
A1 1.90119 0.00079 0.00017 0.00655 0.00667 1.90786
A2 2.13412 -0.00074 -0.00018 -0.00553 -0.00571 2.12841
A3 1.89316 0.00083 0.00017 0.00699 0.00712 1.90028
A4 1.94565 -0.00072 -0.00016 -0.00561 -0.00577 1.93988
A5 1.57502 0.00104 0.00030 0.00648 0.00678 1.58181
A6 1.93285 -0.00066 -0.00015 -0.00513 -0.00527 1.92758
A7 2.13066 -0.00035 -0.00017 -0.00289 -0.00306 2.12760
A8 1.92905 -0.00012 -0.00003 -0.00187 -0.00189 1.92716
A9 1.91482 0.00015 0.00001 0.00029 0.00032 1.91514
A10 1.92190 -0.00022 0.00002 0.00029 0.00030 1.92220
A11 1.90610 0.00013 0.00008 0.00296 0.00303 1.90913
A12 1.58295 0.00073 0.00020 0.00299 0.00317 1.58612
A13 1.49111 -0.00110 -0.00039 -0.00697 -0.00734 1.48377
A14 1.63409 -0.00066 -0.00011 -0.00250 -0.00261 1.63149
D1 -1.91234 -0.00107 -0.00029 -0.01191 -0.01225 -1.92459
D2 1.96459 -0.00010 -0.00005 -0.00501 -0.00506 1.95953
D3 0.00152 0.00029 0.00002 -0.00127 -0.00124 0.00028
D4 1.91975 0.00101 0.00028 0.01151 0.01184 1.93160
D5 -0.00163 -0.00031 -0.00002 0.00135 0.00133 -0.00030
D6 -1.97645 0.00015 0.00006 0.00560 0.00566 -1.97080
D7 1.94260 0.00014 0.00007 0.00251 0.00257 1.94517
D8 -1.93515 -0.00068 -0.00018 -0.00314 -0.00332 -1.93847
D9 -0.00152 -0.00029 -0.00002 0.00127 0.00124 -0.00028
D10 -1.95555 0.00013 -0.00003 -0.00058 -0.00060 -1.95614
D11 1.94981 0.00037 0.00012 0.00053 0.00066 1.95047
D12 0.00164 0.00031 0.00002 -0.00136 -0.00133 0.00030
Item Value Threshold Converged?
Maximum Force 0.001600 0.000450 NO
RMS Force 0.000760 0.000300 NO
Maximum Displacement 0.036828 0.001800 NO
RMS Displacement 0.009250 0.001200 NO
Predicted change in Energy=-6.401618D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.265898 0.525535 -0.189286
2 13 0 2.001993 -0.241045 -0.240060
3 17 0 -1.792118 2.546710 -0.313620
4 17 0 3.408593 1.296377 -0.401759
5 17 0 2.563736 -2.254912 -0.218843
6 35 0 0.420897 0.223997 1.614043
7 35 0 -2.829382 -1.123047 -0.133554
8 17 0 0.328697 0.069598 -1.792105
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.356983 0.000000
3 Cl 2.092251 4.708744 0.000000
4 Cl 4.742384 2.090057 5.349626 0.000000
5 Cl 4.732637 2.090852 6.483673 3.654982 0.000000
6 Br 2.487609 2.480691 3.742768 3.760290 3.754493
7 Br 2.272754 4.912378 3.817781 6.696109 5.511271
8 Cl 2.306434 2.303316 3.580483 3.594970 3.588021
6 7 8
6 Br 0.000000
7 Br 3.928478 0.000000
8 Cl 3.410892 3.761204 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 -1.278715 0.518970 -0.192366
2 13 0 1.990429 -0.242515 -0.239076
3 17 0 -1.808518 2.537935 -0.335902
4 17 0 3.394229 1.295642 -0.417277
5 17 0 2.555635 -2.255119 -0.198760
6 35 0 0.410458 0.237949 1.612052
7 35 0 -2.839319 -1.131643 -0.118874
8 17 0 0.314999 0.050092 -1.792325
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5567199 0.2686044 0.2378158
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 791.2383702905 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= 692 LenP2D= 4112.
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=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) = -2352.41106792 A.U. after 10 cycles
Convg = 0.5083D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4112.
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 0.001659233 0.000212523 -0.000285310
2 13 -0.001281794 -0.000047041 -0.000346241
3 17 -0.000694930 0.000666902 -0.000044682
4 17 0.000621642 0.000628197 -0.000005452
5 17 0.000366901 -0.000703937 0.000066865
6 35 -0.000144370 -0.000199538 0.000488977
7 35 -0.000316798 -0.000369679 0.000014565
8 17 -0.000209883 -0.000187427 0.000111279
-------------------------------------------------------------------
Cartesian Forces: Max 0.001659233 RMS 0.000563422
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000881512 RMS 0.000385219
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= -8.83D-05 DEPred=-6.40D-05 R= 1.38D+00
SS= 1.41D+00 RLast= 3.43D-02 DXNew= 8.4853D-01 1.0282D-01
Trust test= 1.38D+00 RLast= 3.43D-02 DXMaxT set to 5.05D-01
ITU= 1 1 1 0
Eigenvalues --- 0.00230 0.05502 0.07507 0.07756 0.10951
Eigenvalues --- 0.12510 0.13441 0.13552 0.13693 0.13730
Eigenvalues --- 0.13971 0.15107 0.16444 0.17564 0.18973
Eigenvalues --- 0.20677 0.20838 0.24324
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3
RFO step: Lambda=-1.60697179D-05.
DidBck=F Rises=F RFO-DIIS coefs: 1.63721 -0.63721
Iteration 1 RMS(Cart)= 0.00756037 RMS(Int)= 0.00004377
Iteration 2 RMS(Cart)= 0.00003481 RMS(Int)= 0.00002588
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002588
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 3.95378 0.00082 0.00167 0.00253 0.00420 3.95798
R2 4.70090 0.00005 -0.00329 0.00107 -0.00221 4.69869
R3 4.29488 0.00049 -0.00559 0.01032 0.00473 4.29961
R4 4.35853 -0.00035 -0.00943 0.00002 -0.00940 4.34913
R5 3.94964 0.00088 0.00275 0.00220 0.00494 3.95458
R6 3.95114 0.00078 0.00230 0.00173 0.00402 3.95516
R7 4.68783 0.00020 0.00342 0.00010 0.00352 4.69135
R8 4.35264 -0.00017 -0.00583 -0.00007 -0.00591 4.34673
A1 1.90786 0.00048 0.00425 0.00314 0.00732 1.91518
A2 2.12841 -0.00045 -0.00364 -0.00240 -0.00602 2.12239
A3 1.90028 0.00047 0.00453 0.00302 0.00748 1.90776
A4 1.93988 -0.00035 -0.00367 -0.00196 -0.00562 1.93426
A5 1.58181 0.00043 0.00432 0.00109 0.00541 1.58721
A6 1.92758 -0.00032 -0.00336 -0.00179 -0.00515 1.92243
A7 2.12760 -0.00018 -0.00195 -0.00099 -0.00294 2.12466
A8 1.92716 -0.00009 -0.00120 -0.00114 -0.00233 1.92483
A9 1.91514 0.00007 0.00020 -0.00010 0.00011 1.91525
A10 1.92220 -0.00011 0.00019 0.00014 0.00031 1.92251
A11 1.90913 0.00010 0.00193 0.00144 0.00336 1.91249
A12 1.58612 0.00036 0.00202 0.00134 0.00333 1.58945
A13 1.48377 -0.00045 -0.00468 -0.00125 -0.00591 1.47786
A14 1.63149 -0.00034 -0.00166 -0.00117 -0.00283 1.62865
D1 -1.92459 -0.00058 -0.00780 -0.00383 -0.01170 -1.93629
D2 1.95953 -0.00007 -0.00322 -0.00157 -0.00479 1.95474
D3 0.00028 0.00015 -0.00079 0.00025 -0.00052 -0.00024
D4 1.93160 0.00057 0.00755 0.00391 0.01152 1.94312
D5 -0.00030 -0.00017 0.00085 -0.00027 0.00056 0.00026
D6 -1.97080 0.00009 0.00360 0.00171 0.00531 -1.96549
D7 1.94517 0.00006 0.00164 0.00000 0.00161 1.94678
D8 -1.93847 -0.00038 -0.00212 -0.00236 -0.00448 -1.94295
D9 -0.00028 -0.00015 0.00079 -0.00025 0.00052 0.00024
D10 -1.95614 0.00011 -0.00038 0.00098 0.00061 -1.95553
D11 1.95047 0.00020 0.00042 0.00116 0.00160 1.95207
D12 0.00030 0.00017 -0.00085 0.00027 -0.00056 -0.00026
Item Value Threshold Converged?
Maximum Force 0.000882 0.000450 NO
RMS Force 0.000385 0.000300 NO
Maximum Displacement 0.024698 0.001800 NO
RMS Displacement 0.007564 0.001200 NO
Predicted change in Energy=-2.792896D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.258199 0.531067 -0.190108
2 13 0 1.997151 -0.243410 -0.242016
3 17 0 -1.805188 2.549039 -0.314249
4 17 0 3.409925 1.292178 -0.401119
5 17 0 2.560091 -2.259127 -0.218498
6 35 0 0.421289 0.226233 1.617867
7 35 0 -2.816862 -1.125499 -0.133950
8 17 0 0.328311 0.072732 -1.793112
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.346612 0.000000
3 Cl 2.094473 4.718132 0.000000
4 Cl 4.734470 2.092672 5.365133 0.000000
5 Cl 4.729199 2.092980 6.494866 3.656136 0.000000
6 Br 2.486438 2.482553 3.753092 3.760917 3.758154
7 Br 2.275257 4.895353 3.815524 6.685015 5.495806
8 Cl 2.301458 2.300189 3.587611 3.594584 3.591353
6 7 8
6 Br 0.000000
7 Br 3.921946 0.000000
8 Cl 3.415697 3.752425 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 -1.273819 0.521099 -0.193652
2 13 0 1.984802 -0.239736 -0.241915
3 17 0 -1.829759 2.535263 -0.338189
4 17 0 3.390661 1.300219 -0.419049
5 17 0 2.556550 -2.252632 -0.198041
6 35 0 0.409383 0.242541 1.615108
7 35 0 -2.825174 -1.141540 -0.117989
8 17 0 0.312541 0.052869 -1.793944
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5551101 0.2692117 0.2382449
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 791.0885275731 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
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=37523822.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -2352.41109732 A.U. after 9 cycles
Convg = 0.6894D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115.
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 -0.000009860 0.000299008 0.000192468
2 13 0.000042035 -0.000152973 0.000154609
3 17 -0.000138168 -0.000032541 -0.000010748
4 17 0.000021173 0.000059691 0.000004199
5 17 0.000031366 0.000000872 0.000000960
6 35 0.000036978 -0.000070889 -0.000043332
7 35 -0.000051890 -0.000036722 -0.000004795
8 17 0.000068367 -0.000066446 -0.000293362
-------------------------------------------------------------------
Cartesian Forces: Max 0.000299008 RMS 0.000113355
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000276615 RMS 0.000086495
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= -2.94D-05 DEPred=-2.79D-05 R= 1.05D+00
SS= 1.41D+00 RLast= 2.97D-02 DXNew= 8.4853D-01 8.9068D-02
Trust test= 1.05D+00 RLast= 2.97D-02 DXMaxT set to 5.05D-01
ITU= 1 1 1 1 0
Eigenvalues --- 0.00230 0.05132 0.07410 0.07760 0.11268
Eigenvalues --- 0.12498 0.13450 0.13641 0.13726 0.13742
Eigenvalues --- 0.13774 0.14575 0.16382 0.17348 0.18953
Eigenvalues --- 0.20696 0.20834 0.24661
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3
RFO step: Lambda=-7.21732707D-07.
DidBck=F Rises=F RFO-DIIS coefs: 1.12227 -0.17956 0.05729
Iteration 1 RMS(Cart)= 0.00130178 RMS(Int)= 0.00000116
Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000071
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 3.95798 0.00000 0.00036 -0.00015 0.00021 3.95819
R2 4.69869 0.00003 0.00003 0.00014 0.00016 4.69885
R3 4.29961 0.00006 0.00108 -0.00069 0.00039 4.30000
R4 4.34913 0.00028 -0.00030 0.00209 0.00179 4.35092
R5 3.95458 0.00006 0.00036 0.00020 0.00056 3.95514
R6 3.95516 0.00001 0.00029 -0.00004 0.00025 3.95541
R7 4.69135 -0.00004 0.00012 -0.00028 -0.00016 4.69119
R8 4.34673 0.00016 -0.00020 0.00131 0.00111 4.34784
A1 1.91518 0.00017 0.00051 0.00120 0.00172 1.91690
A2 2.12239 -0.00015 -0.00041 -0.00077 -0.00118 2.12121
A3 1.90776 0.00013 0.00051 0.00092 0.00143 1.90918
A4 1.93426 -0.00004 -0.00036 -0.00046 -0.00082 1.93344
A5 1.58721 -0.00005 0.00027 -0.00028 -0.00001 1.58721
A6 1.92243 -0.00003 -0.00033 -0.00044 -0.00077 1.92167
A7 2.12466 -0.00001 -0.00018 0.00000 -0.00019 2.12448
A8 1.92483 -0.00002 -0.00018 -0.00033 -0.00051 1.92432
A9 1.91525 -0.00001 0.00000 -0.00034 -0.00034 1.91490
A10 1.92251 0.00002 0.00002 0.00031 0.00033 1.92285
A11 1.91249 0.00003 0.00024 0.00037 0.00061 1.91310
A12 1.58945 -0.00002 0.00023 -0.00001 0.00021 1.58967
A13 1.47786 0.00008 -0.00030 0.00053 0.00023 1.47810
A14 1.62865 -0.00001 -0.00020 -0.00024 -0.00044 1.62822
D1 -1.93629 -0.00012 -0.00073 -0.00087 -0.00160 -1.93789
D2 1.95474 -0.00003 -0.00030 -0.00048 -0.00078 1.95396
D3 -0.00024 0.00003 0.00001 0.00019 0.00019 -0.00005
D4 1.94312 0.00015 0.00073 0.00112 0.00185 1.94497
D5 0.00026 -0.00003 -0.00001 -0.00020 -0.00021 0.00005
D6 -1.96549 0.00004 0.00033 0.00048 0.00080 -1.96468
D7 1.94678 -0.00005 0.00005 -0.00061 -0.00056 1.94622
D8 -1.94295 -0.00006 -0.00036 -0.00063 -0.00099 -1.94394
D9 0.00024 -0.00003 -0.00001 -0.00019 -0.00019 0.00005
D10 -1.95553 0.00006 0.00011 0.00062 0.00073 -1.95481
D11 1.95207 0.00005 0.00016 0.00059 0.00075 1.95282
D12 -0.00026 0.00003 0.00001 0.00020 0.00021 -0.00005
Item Value Threshold Converged?
Maximum Force 0.000277 0.000450 YES
RMS Force 0.000086 0.000300 YES
Maximum Displacement 0.005693 0.001800 NO
RMS Displacement 0.001301 0.001200 NO
Predicted change in Energy=-1.074286D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.257933 0.532398 -0.190028
2 13 0 1.997326 -0.244292 -0.242071
3 17 0 -1.808201 2.549591 -0.314243
4 17 0 3.410191 1.291669 -0.400672
5 17 0 2.560894 -2.259965 -0.218281
6 35 0 0.421662 0.226010 1.617703
7 35 0 -2.816034 -1.124972 -0.133602
8 17 0 0.328613 0.072774 -1.793990
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.347039 0.000000
3 Cl 2.094586 4.721548 0.000000
4 Cl 4.734158 2.092968 5.368562 0.000000
5 Cl 4.730913 2.093111 6.498463 3.656319 0.000000
6 Br 2.486525 2.482470 3.755493 3.760422 3.758620
7 Br 2.275464 4.894466 3.814547 6.684113 5.496066
8 Cl 2.302407 2.300779 3.590299 3.594880 3.592716
6 7 8
6 Br 0.000000
7 Br 3.921084 0.000000
8 Cl 3.416399 3.752371 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 -1.274112 0.521407 -0.193464
2 13 0 1.985051 -0.238962 -0.242077
3 17 0 -1.834980 2.534349 -0.337612
4 17 0 3.389733 1.302562 -0.418410
5 17 0 2.559078 -2.251348 -0.198382
6 35 0 0.409474 0.242280 1.614969
7 35 0 -2.823535 -1.143318 -0.117852
8 17 0 0.312637 0.053526 -1.794837
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5549845 0.2691723 0.2382014
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 790.9186980131 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
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=37523829.
SCF Done: E(RB3LYP) = -2352.41109889 A.U. after 7 cycles
Convg = 0.4125D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115.
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 -0.000031389 0.000210971 0.000108775
2 13 0.000081961 -0.000103328 0.000078141
3 17 -0.000043440 -0.000083400 -0.000005415
4 17 -0.000034678 -0.000006756 0.000005667
5 17 -0.000004604 0.000055398 -0.000005948
6 35 0.000012017 -0.000032844 -0.000074991
7 35 -0.000028662 -0.000018726 -0.000007011
8 17 0.000048794 -0.000021315 -0.000099218
-------------------------------------------------------------------
Cartesian Forces: Max 0.000210971 RMS 0.000069177
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000128113 RMS 0.000046649
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= -1.57D-06 DEPred=-1.07D-06 R= 1.47D+00
SS= 1.41D+00 RLast= 4.86D-03 DXNew= 8.4853D-01 1.4592D-02
Trust test= 1.47D+00 RLast= 4.86D-03 DXMaxT set to 5.05D-01
ITU= 1 1 1 1 1 0
Eigenvalues --- 0.00230 0.04127 0.07198 0.07720 0.08203
Eigenvalues --- 0.12509 0.13405 0.13606 0.13743 0.13767
Eigenvalues --- 0.13787 0.14469 0.16358 0.17189 0.20466
Eigenvalues --- 0.20729 0.20813 0.24589
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3
RFO step: Lambda=-2.58212426D-07.
DidBck=F Rises=F RFO-DIIS coefs: 1.84422 -0.88774 0.04302 0.00050
Iteration 1 RMS(Cart)= 0.00112058 RMS(Int)= 0.00000089
Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000059
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 3.95819 -0.00007 -0.00001 -0.00047 -0.00048 3.95771
R2 4.69885 -0.00001 0.00024 -0.00059 -0.00035 4.69850
R3 4.30000 0.00003 0.00013 0.00029 0.00042 4.30042
R4 4.35092 0.00013 0.00193 -0.00021 0.00172 4.35264
R5 3.95514 -0.00003 0.00026 -0.00026 -0.00001 3.95513
R6 3.95541 -0.00006 0.00003 -0.00035 -0.00032 3.95509
R7 4.69119 -0.00003 -0.00029 -0.00020 -0.00049 4.69070
R8 4.34784 0.00006 0.00120 -0.00039 0.00082 4.34866
A1 1.91690 0.00009 0.00113 0.00049 0.00162 1.91852
A2 2.12121 -0.00007 -0.00073 -0.00024 -0.00097 2.12024
A3 1.90918 0.00006 0.00087 0.00024 0.00111 1.91030
A4 1.93344 0.00000 -0.00044 -0.00015 -0.00059 1.93285
A5 1.58721 -0.00006 -0.00024 -0.00012 -0.00036 1.58685
A6 1.92167 -0.00001 -0.00042 -0.00018 -0.00061 1.92106
A7 2.12448 0.00001 -0.00003 0.00007 0.00004 2.12451
A8 1.92432 -0.00001 -0.00033 -0.00012 -0.00045 1.92387
A9 1.91490 -0.00002 -0.00030 -0.00019 -0.00049 1.91442
A10 1.92285 0.00002 0.00027 0.00020 0.00047 1.92332
A11 1.91310 0.00002 0.00036 0.00015 0.00051 1.91361
A12 1.58967 -0.00004 0.00003 -0.00017 -0.00014 1.58953
A13 1.47810 0.00007 0.00046 0.00015 0.00060 1.47870
A14 1.62822 0.00003 -0.00025 0.00014 -0.00011 1.62811
D1 -1.93789 -0.00004 -0.00084 -0.00039 -0.00123 -1.93911
D2 1.95396 -0.00002 -0.00044 -0.00038 -0.00082 1.95314
D3 -0.00005 0.00001 0.00019 -0.00011 0.00008 0.00004
D4 1.94497 0.00007 0.00105 0.00063 0.00168 1.94665
D5 0.00005 -0.00001 -0.00020 0.00011 -0.00009 -0.00004
D6 -1.96468 0.00002 0.00045 0.00035 0.00080 -1.96388
D7 1.94622 -0.00004 -0.00055 -0.00019 -0.00074 1.94548
D8 -1.94394 -0.00002 -0.00064 -0.00002 -0.00066 -1.94459
D9 0.00005 -0.00001 -0.00019 0.00011 -0.00008 -0.00004
D10 -1.95481 0.00004 0.00059 0.00012 0.00070 -1.95410
D11 1.95282 0.00002 0.00056 0.00006 0.00063 1.95345
D12 -0.00005 0.00001 0.00020 -0.00011 0.00009 0.00004
Item Value Threshold Converged?
Maximum Force 0.000128 0.000450 YES
RMS Force 0.000047 0.000300 YES
Maximum Displacement 0.004833 0.001800 NO
RMS Displacement 0.001120 0.001200 YES
Predicted change in Energy=-4.993733D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.257860 0.533649 -0.189810
2 13 0 1.997719 -0.245166 -0.242001
3 17 0 -1.810758 2.549838 -0.314361
4 17 0 3.410252 1.291126 -0.400294
5 17 0 2.561625 -2.260571 -0.218238
6 35 0 0.421991 0.225864 1.617187
7 35 0 -2.815502 -1.124453 -0.133268
8 17 0 0.329052 0.072927 -1.794400
---------------------------------------------------------------------
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 4.733851 2.092964 5.371283 0.000000
5 Cl 4.732541 2.092943 6.501309 3.656209 0.000000
6 Br 2.486337 2.482211 3.757247 3.759616 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 3.752507 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
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 790.8199728063 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
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=37523829.
SCF Done: E(RB3LYP) = -2352.41109944 A.U. after 7 cycles
Convg = 0.3463D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115.
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 -0.000015369 0.000024285 0.000009473
2 13 0.000033592 -0.000030386 -0.000008870
3 17 0.000002891 -0.000017681 -0.000003195
4 17 -0.000014366 -0.000003734 0.000006082
5 17 -0.000006493 0.000014897 -0.000004611
6 35 -0.000008525 -0.000002011 -0.000022721
7 35 -0.000002095 0.000003023 -0.000007689
8 17 0.000010364 0.000011607 0.000031531
-------------------------------------------------------------------
Cartesian Forces: Max 0.000033592 RMS 0.000015575
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000035103 RMS 0.000013862
Search for a local minimum.
Step number 7 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 7
DE= -5.46D-07 DEPred=-4.99D-07 R= 1.09D+00
Trust test= 1.09D+00 RLast= 4.36D-03 DXMaxT set to 5.05D-01
ITU= 0 1 1 1 1 1 0
Eigenvalues --- 0.00230 0.03943 0.07128 0.07510 0.07851
Eigenvalues --- 0.12504 0.13412 0.13600 0.13741 0.13761
Eigenvalues --- 0.13876 0.14956 0.16356 0.17097 0.18309
Eigenvalues --- 0.20712 0.20808 0.23665
En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3
RFO step: Lambda=-1.58646161D-08.
DidBck=F Rises=F RFO-DIIS coefs: 1.29808 -0.49514 0.19550 0.00255 -0.00099
Iteration 1 RMS(Cart)= 0.00018220 RMS(Int)= 0.00000009
Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 3.95771 -0.00002 -0.00019 0.00006 -0.00013 3.95759
R2 4.69850 -0.00001 -0.00014 0.00002 -0.00012 4.69838
R3 4.30042 0.00000 0.00003 -0.00001 0.00002 4.30044
R4 4.35264 0.00000 0.00016 -0.00002 0.00014 4.35278
R5 3.95513 -0.00001 -0.00012 0.00005 -0.00006 3.95507
R6 3.95509 -0.00002 -0.00015 0.00004 -0.00011 3.95498
R7 4.69070 0.00000 -0.00012 0.00017 0.00005 4.69075
R8 4.34866 -0.00001 0.00002 -0.00005 -0.00002 4.34864
A1 1.91852 0.00002 0.00014 0.00008 0.00022 1.91874
A2 2.12024 -0.00001 -0.00005 -0.00001 -0.00006 2.12017
A3 1.91030 0.00000 0.00005 -0.00004 0.00001 1.91030
A4 1.93285 0.00001 -0.00001 0.00002 0.00001 1.93286
A5 1.58685 -0.00003 -0.00011 -0.00009 -0.00020 1.58665
A6 1.92106 0.00001 -0.00003 0.00001 -0.00002 1.92104
A7 2.12451 0.00001 0.00005 0.00006 0.00011 2.12462
A8 1.92387 0.00000 -0.00003 -0.00004 -0.00007 1.92380
A9 1.91442 -0.00001 -0.00008 -0.00004 -0.00012 1.91430
A10 1.92332 0.00001 0.00007 0.00005 0.00012 1.92344
A11 1.91361 0.00001 0.00003 0.00004 0.00007 1.91368
A12 1.58953 -0.00003 -0.00008 -0.00012 -0.00020 1.58933
A13 1.47870 0.00003 0.00014 0.00007 0.00020 1.47890
A14 1.62811 0.00004 0.00006 0.00014 0.00019 1.62830
D1 -1.93911 0.00001 -0.00004 0.00003 -0.00001 -1.93912
D2 1.95314 -0.00001 -0.00009 -0.00005 -0.00014 1.95299
D3 0.00004 0.00000 -0.00001 -0.00003 -0.00005 -0.00001
D4 1.94665 0.00001 0.00013 0.00008 0.00021 1.94686
D5 -0.00004 0.00000 0.00002 0.00003 0.00005 0.00001
D6 -1.96388 0.00000 0.00008 0.00004 0.00012 -1.96377
D7 1.94548 -0.00002 -0.00011 -0.00006 -0.00017 1.94531
D8 -1.94459 0.00001 0.00000 0.00003 0.00003 -1.94457
D9 -0.00004 0.00000 0.00001 0.00003 0.00005 0.00001
D10 -1.95410 0.00001 0.00006 0.00006 0.00013 -1.95397
D11 1.95345 0.00000 0.00004 -0.00002 0.00001 1.95347
D12 0.00004 0.00000 -0.00002 -0.00003 -0.00005 -0.00001
Item Value Threshold Converged?
Maximum Force 0.000035 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000508 0.001800 YES
RMS Displacement 0.000182 0.001200 YES
Predicted change in Energy=-2.016863D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,3) 2.0943 -DE/DX = 0.0 !
! R2 R(1,6) 2.4863 -DE/DX = 0.0 !
! R3 R(1,7) 2.2757 -DE/DX = 0.0 !
! R4 R(1,8) 2.3033 -DE/DX = 0.0 !
! R5 R(2,4) 2.093 -DE/DX = 0.0 !
! R6 R(2,5) 2.0929 -DE/DX = 0.0 !
! R7 R(2,6) 2.4822 -DE/DX = 0.0 !
! R8 R(2,8) 2.3012 -DE/DX = 0.0 !
! A1 A(3,1,6) 109.9231 -DE/DX = 0.0 !
! A2 A(3,1,7) 121.4806 -DE/DX = 0.0 !
! A3 A(3,1,8) 109.4521 -DE/DX = 0.0 !
! A4 A(6,1,7) 110.7443 -DE/DX = 0.0 !
! A5 A(6,1,8) 90.9196 -DE/DX = 0.0 !
! A6 A(7,1,8) 110.0687 -DE/DX = 0.0 !
! A7 A(4,2,5) 121.7257 -DE/DX = 0.0 !
! A8 A(4,2,6) 110.2298 -DE/DX = 0.0 !
! A9 A(4,2,8) 109.6881 -DE/DX = 0.0 !
! A10 A(5,2,6) 110.198 -DE/DX = 0.0 !
! A11 A(5,2,8) 109.6418 -DE/DX = 0.0 !
! A12 A(6,2,8) 91.0734 -DE/DX = 0.0 !
! A13 A(1,6,2) 84.7232 -DE/DX = 0.0 !
! A14 A(1,8,2) 93.2838 -DE/DX = 0.0 !
! D1 D(3,1,6,2) -111.1031 -DE/DX = 0.0 !
! D2 D(7,1,6,2) 111.9066 -DE/DX = 0.0 !
! D3 D(8,1,6,2) 0.0021 -DE/DX = 0.0 !
! D4 D(3,1,8,2) 111.5348 -DE/DX = 0.0 !
! D5 D(6,1,8,2) -0.0022 -DE/DX = 0.0 !
! D6 D(7,1,8,2) -112.5223 -DE/DX = 0.0 !
! D7 D(4,2,6,1) 111.4681 -DE/DX = 0.0 !
! D8 D(5,2,6,1) -111.4171 -DE/DX = 0.0 !
! D9 D(8,2,6,1) -0.0021 -DE/DX = 0.0 !
! D10 D(4,2,8,1) -111.9618 -DE/DX = 0.0 !
! D11 D(5,2,8,1) 111.9245 -DE/DX = 0.0 !
! D12 D(6,2,8,1) 0.0022 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.257860 0.533649 -0.189810
2 13 0 1.997719 -0.245166 -0.242001
3 17 0 -1.810758 2.549838 -0.314361
4 17 0 3.410252 1.291126 -0.400294
5 17 0 2.561625 -2.260571 -0.218238
6 35 0 0.421991 0.225864 1.617187
7 35 0 -2.815502 -1.124453 -0.133268
8 17 0 0.329052 0.072927 -1.794400
---------------------------------------------------------------------
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 4.733851 2.092964 5.371283 0.000000
5 Cl 4.732541 2.092943 6.501309 3.656209 0.000000
6 Br 2.486337 2.482211 3.757247 3.759616 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 3.752507 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
**********************************************************************
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 16.822955 -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 -0.183025
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 -0.183025
6 Br -0.119371
7 Br -0.149791
8 Cl -0.162410
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 3152.3847
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.1131 Y= 0.0673 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= -34.6095 ZZZ= 48.6389 XYY= -30.2221
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= -3051.0715 YYYY= -1300.6821 ZZZZ= -635.7228 XXXY= 117.5486
XXXZ= 41.7117 YYYX= 138.7906 YYYZ= 17.5570 ZZZX= 32.4166
ZZZY= 18.7649 XXYY= -733.8989 XXZZ= -583.4197 YYZZ= -327.4013
XXYZ= 8.2422 YYXZ= 10.7558 ZZXY= 33.8553
N-N= 7.908199728063D+02 E-N=-7.165695024076D+03 KE= 2.329887251410D+03
1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\26-Feb-2013\
0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Br2Cl4 Op
timization4 GEN\\0,1\Al,-1.2578603005,0.5336491819,-0.189809883\Al,1.9
977189523,-0.2451663902,-0.2420013146\Cl,-1.8107582189,2.5498384119,-0
.3143613317\Cl,3.4102516518,1.2911256851,-0.4002939388\Cl,2.5616248871
,-2.2605710792,-0.2182380461\Br,0.4219909835,0.2258639261,1.6171871876
\Br,-2.8155024252,-1.124453148,-0.133267856\Cl,0.3290524699,0.07292741
24,-1.7943998174\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.4110994\
RMSD=3.463e-09\RMSF=1.558e-05\Dipole=0.0446764,0.0263681,-0.0168002\Qu
adrupole=-3.6089861,-2.2107093,5.8196954,0.162758,0.2172591,0.3391783\
PG=C01 [X(Al2Br2Cl4)]\\@
"PERFECTION IS NOT AN ACCIDENT"
-- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY
Job cpu time: 0 days 0 hours 4 minutes 2.7 seconds.
File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Feb 26 14:25:02 2013.