Log. File3Al2Br2Cl4
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73099/Gau-25062.inp -scrdir=/home/scan-user-1/run/73099/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25063.
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.3919832.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 Optimization2 GEN
---------------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
Al -1.74022 0.42725 -0.00002
Al 1.74019 0.42727 0.00003
Cl -2.6348 2.40235 0.00002
Cl 2.63467 2.40242 -0.00002
Br 2.95075 -1.51837 0.
Br -2.95067 -1.51843 0.
Cl 0.00001 0.39701 1.63754
Cl -0.00003 0.39701 -1.63754
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,3) 2.1683 estimate D2E/DX2 !
! R2 R(1,6) 2.2915 estimate D2E/DX2 !
! R3 R(1,7) 2.3898 estimate D2E/DX2 !
! R4 R(1,8) 2.3897 estimate D2E/DX2 !
! R5 R(2,4) 2.1683 estimate D2E/DX2 !
! R6 R(2,5) 2.2915 estimate D2E/DX2 !
! R7 R(2,7) 2.3897 estimate D2E/DX2 !
! R8 R(2,8) 2.3898 estimate D2E/DX2 !
! A1 A(3,1,6) 123.7461 estimate D2E/DX2 !
! A2 A(3,1,7) 108.1773 estimate D2E/DX2 !
! A3 A(3,1,8) 108.1788 estimate D2E/DX2 !
! A4 A(6,1,7) 111.9572 estimate D2E/DX2 !
! A5 A(6,1,8) 111.9583 estimate D2E/DX2 !
! A6 A(7,1,8) 86.5096 estimate D2E/DX2 !
! A7 A(4,2,5) 123.7462 estimate D2E/DX2 !
! A8 A(4,2,7) 108.1773 estimate D2E/DX2 !
! A9 A(4,2,8) 108.1754 estimate D2E/DX2 !
! A10 A(5,2,7) 111.9598 estimate D2E/DX2 !
! A11 A(5,2,8) 111.9589 estimate D2E/DX2 !
! A12 A(7,2,8) 86.5095 estimate D2E/DX2 !
! A13 A(1,7,2) 93.4721 estimate D2E/DX2 !
! A14 A(1,8,2) 93.472 estimate D2E/DX2 !
! D1 D(3,1,7,2) -106.5432 estimate D2E/DX2 !
! D2 D(6,1,7,2) 113.7456 estimate D2E/DX2 !
! D3 D(8,1,7,2) 1.453 estimate D2E/DX2 !
! D4 D(3,1,8,2) 106.5417 estimate D2E/DX2 !
! D5 D(6,1,8,2) -113.7445 estimate D2E/DX2 !
! D6 D(7,1,8,2) -1.453 estimate D2E/DX2 !
! D7 D(4,2,7,1) 106.5396 estimate D2E/DX2 !
! D8 D(5,2,7,1) -113.7464 estimate D2E/DX2 !
! D9 D(8,2,7,1) -1.453 estimate D2E/DX2 !
! D10 D(4,2,8,1) -106.5414 estimate D2E/DX2 !
! D11 D(5,2,8,1) 113.7474 estimate D2E/DX2 !
! D12 D(7,2,8,1) 1.453 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 -1.740217 0.427246 -0.000023
2 13 0 1.740192 0.427265 0.000025
3 17 0 -2.634803 2.402349 0.000020
4 17 0 2.634672 2.402420 -0.000018
5 35 0 2.950752 -1.518367 -0.000003
6 35 0 -2.950666 -1.518432 0.000002
7 17 0 0.000006 0.397006 1.637542
8 17 0 -0.000034 0.397011 -1.637543
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.480409 0.000000
3 Cl 2.168252 4.800160 0.000000
4 Cl 4.800101 2.168255 5.269475 0.000000
5 Br 5.078445 2.291493 6.824254 3.933507 0.000000
6 Br 2.291473 5.078374 3.933484 6.824154 5.901418
7 Cl 2.389751 2.389691 3.693927 3.693880 3.880349
8 Cl 2.389691 2.389755 3.693914 3.693891 3.880380
6 7 8
6 Br 0.000000
7 Cl 3.880323 0.000000
8 Cl 3.880297 3.275085 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 1.740217 0.427246 0.000023
2 13 0 -1.740192 0.427265 -0.000025
3 17 0 2.634803 2.402349 -0.000020
4 17 0 -2.634672 2.402419 0.000018
5 35 0 -2.950752 -1.518368 0.000003
6 35 0 2.950666 -1.518432 -0.000002
7 17 0 -0.000006 0.397006 -1.637542
8 17 0 0.000034 0.397011 1.637543
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5184847 0.2286071 0.1798291
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 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
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 17
No pseudopotential on this center.
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 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
****
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 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
****
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 800.1466353183 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= 694 LenP2D= 4150.
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) = -2352.40721545 A.U. after 12 cycles
Convg = 0.4845D-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 -- -101.58477-101.58475-101.53681-101.53681 -56.17715
Alpha occ. eigenvalues -- -56.17713 -9.51866 -9.51861 -9.46921 -9.46919
Alpha occ. eigenvalues -- -7.27712 -7.27710 -7.27562 -7.27561 -7.27246
Alpha occ. eigenvalues -- -7.27244 -7.22923 -7.22923 -7.22413 -7.22413
Alpha occ. eigenvalues -- -7.22390 -7.22390 -4.26130 -4.26128 -2.81565
Alpha occ. eigenvalues -- -2.81565 -2.81449 -2.81448 -2.81274 -2.81274
Alpha occ. eigenvalues -- -0.89204 -0.87198 -0.82884 -0.82767 -0.78591
Alpha occ. eigenvalues -- -0.78532 -0.50159 -0.49122 -0.44819 -0.42598
Alpha occ. eigenvalues -- -0.41854 -0.40651 -0.39525 -0.38966 -0.38847
Alpha occ. eigenvalues -- -0.37366 -0.34929 -0.34760 -0.34525 -0.34509
Alpha occ. eigenvalues -- -0.32867 -0.32832 -0.32570 -0.32414
Alpha virt. eigenvalues -- -0.08854 -0.07126 -0.04762 0.00069 0.00836
Alpha virt. eigenvalues -- 0.01227 0.03105 0.04139 0.08116 0.12118
Alpha virt. eigenvalues -- 0.12614 0.14559 0.15112 0.17014 0.17723
Alpha virt. eigenvalues -- 0.19109 0.29631 0.32543 0.33782 0.34366
Alpha virt. eigenvalues -- 0.34384 0.35968 0.37340 0.37666 0.39317
Alpha virt. eigenvalues -- 0.42378 0.42500 0.45376 0.48165 0.48212
Alpha virt. eigenvalues -- 0.50388 0.50410 0.51391 0.53177 0.53294
Alpha virt. eigenvalues -- 0.53395 0.54586 0.57862 0.58705 0.60043
Alpha virt. eigenvalues -- 0.60749 0.60879 0.62169 0.63090 0.63622
Alpha virt. eigenvalues -- 0.65626 0.68655 0.75929 0.80815 0.81014
Alpha virt. eigenvalues -- 0.82423 0.84616 0.84746 0.85364 0.85858
Alpha virt. eigenvalues -- 0.85880 0.86046 0.87773 0.92966 0.93098
Alpha virt. eigenvalues -- 0.94974 0.95670 1.02080 1.03470 1.05888
Alpha virt. eigenvalues -- 1.09789 1.20992 1.21545 19.08841 19.38873
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Al 11.234835 -0.029611 0.390193 -0.002961 -0.002052 0.435094
2 Al -0.029611 11.234835 -0.002962 0.390190 0.435088 -0.002052
3 Cl 0.390193 -0.002962 16.882475 0.000017 -0.000001 -0.013551
4 Cl -0.002961 0.390190 0.000017 16.882484 -0.013551 -0.000001
5 Br -0.002052 0.435088 -0.000001 -0.013551 6.750833 0.000005
6 Br 0.435094 -0.002052 -0.013551 -0.000001 0.000005 6.750824
7 Cl 0.180692 0.180713 -0.015687 -0.015689 -0.014111 -0.014112
8 Cl 0.180714 0.180691 -0.015688 -0.015688 -0.014110 -0.014113
7 8
1 Al 0.180692 0.180714
2 Al 0.180713 0.180691
3 Cl -0.015687 -0.015688
4 Cl -0.015689 -0.015688
5 Br -0.014111 -0.014110
6 Br -0.014112 -0.014113
7 Cl 16.992231 -0.047833
8 Cl -0.047833 16.992233
Mulliken atomic charges:
1
1 Al 0.613096
2 Al 0.613107
3 Cl -0.224797
4 Cl -0.224801
5 Br -0.142101
6 Br -0.142095
7 Cl -0.246204
8 Cl -0.246206
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Al 0.613096
2 Al 0.613107
3 Cl -0.224797
4 Cl -0.224801
5 Br -0.142101
6 Br -0.142095
7 Cl -0.246204
8 Cl -0.246206
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 2986.9597
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= -0.7080 Z= 0.0000 Tot= 0.7080
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -115.5320 YY= -115.9600 ZZ= -104.7182
XY= 0.0001 XZ= 0.0003 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -3.4619 YY= -3.8899 ZZ= 7.3519
XY= 0.0001 XZ= 0.0003 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0031 YYY= -121.1988 ZZZ= 0.0000 XYY= -0.0007
XXY= -42.6928 XXZ= 0.0000 XZZ= -0.0009 YZZ= -34.1470
YYZ= 0.0000 XYZ= 0.0003
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3372.1934 YYYY= -1500.4561 ZZZZ= -539.4696 XXXY= -0.0017
XXXZ= 0.0015 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -0.0006
ZZZY= -0.0001 XXYY= -830.9793 XXZZ= -617.6022 YYZZ= -345.0676
XXYZ= 0.0000 YYXZ= -0.0006 ZZXY= -0.0007
N-N= 8.001466353183D+02 E-N=-7.183499687758D+03 KE= 2.329426195798D+03
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4150.
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 0.009692187 0.015949650 0.000001360
2 13 -0.009691095 0.015948561 -0.000001783
3 17 0.007907417 -0.020607892 -0.000000435
4 17 -0.007905554 -0.020609006 0.000000508
5 35 -0.003554259 0.005776086 0.000000011
6 35 0.003550625 0.005772112 0.000000008
7 17 -0.000000678 -0.001114703 -0.012119023
8 17 0.000001358 -0.001114809 0.012119354
-------------------------------------------------------------------
Cartesian Forces: Max 0.020609006 RMS 0.009262829
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.022034922 RMS 0.007264857
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 --- 0.00231 0.10954 0.11012 0.11012 0.11815
Eigenvalues --- 0.11821 0.12477 0.12485 0.12642 0.12814
Eigenvalues --- 0.12825 0.13147 0.16356 0.17712 0.18078
Eigenvalues --- 0.20746 0.20746 0.25000
RFO step: Lambda=-1.03537088D-02 EMin= 2.31375293D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.05722897 RMS(Int)= 0.00029919
Iteration 2 RMS(Cart)= 0.00042608 RMS(Int)= 0.00005909
Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005909
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.09740 -0.02203 0.00000 -0.10116 -0.10116 3.99624
R2 4.33026 -0.00678 0.00000 -0.05625 -0.05625 4.27401
R3 4.51597 -0.01185 0.00000 -0.09215 -0.09215 4.42382
R4 4.51586 -0.01185 0.00000 -0.09213 -0.09213 4.42373
R5 4.09741 -0.02203 0.00000 -0.10116 -0.10116 3.99625
R6 4.33029 -0.00678 0.00000 -0.05630 -0.05630 4.27400
R7 4.51586 -0.01185 0.00000 -0.09213 -0.09213 4.42373
R8 4.51598 -0.01185 0.00000 -0.09216 -0.09216 4.42383
A1 2.15978 -0.00125 0.00000 -0.01043 -0.01046 2.14931
A2 1.88805 0.00083 0.00000 0.00643 0.00631 1.89436
A3 1.88808 0.00083 0.00000 0.00643 0.00631 1.89439
A4 1.95402 -0.00190 0.00000 -0.00737 -0.00738 1.94664
A5 1.95404 -0.00190 0.00000 -0.00737 -0.00738 1.94666
A6 1.50988 0.00567 0.00000 0.02397 0.02394 1.53382
A7 2.15978 -0.00125 0.00000 -0.01044 -0.01046 2.14932
A8 1.88805 0.00084 0.00000 0.00643 0.00632 1.89437
A9 1.88802 0.00084 0.00000 0.00644 0.00632 1.89434
A10 1.95407 -0.00190 0.00000 -0.00738 -0.00739 1.94668
A11 1.95405 -0.00190 0.00000 -0.00738 -0.00739 1.94666
A12 1.50988 0.00567 0.00000 0.02398 0.02394 1.53382
A13 1.63140 -0.00569 0.00000 -0.02397 -0.02394 1.60746
A14 1.63139 -0.00569 0.00000 -0.02397 -0.02394 1.60746
D1 -1.85953 -0.00192 0.00000 -0.01510 -0.01519 -1.87471
D2 1.98523 0.00092 0.00000 0.00088 0.00087 1.98610
D3 0.02536 0.00083 0.00000 -0.00026 -0.00017 0.02519
D4 1.85950 0.00192 0.00000 0.01510 0.01519 1.87469
D5 -1.98522 -0.00092 0.00000 -0.00088 -0.00087 -1.98608
D6 -0.02536 -0.00083 0.00000 0.00026 0.00017 -0.02519
D7 1.85947 0.00193 0.00000 0.01511 0.01520 1.87466
D8 -1.98525 -0.00092 0.00000 -0.00087 -0.00086 -1.98611
D9 -0.02536 -0.00083 0.00000 0.00026 0.00017 -0.02519
D10 -1.85950 -0.00193 0.00000 -0.01511 -0.01519 -1.87469
D11 1.98527 0.00092 0.00000 0.00087 0.00086 1.98613
D12 0.02536 0.00083 0.00000 -0.00026 -0.00017 0.02519
Item Value Threshold Converged?
Maximum Force 0.022035 0.000450 NO
RMS Force 0.007265 0.000300 NO
Maximum Displacement 0.148386 0.001800 NO
RMS Displacement 0.057142 0.001200 NO
Predicted change in Energy=-5.512367D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.685384 0.437383 -0.000021
2 13 0 1.685361 0.437409 0.000022
3 17 0 -2.585900 2.350786 0.000019
4 17 0 2.585789 2.350857 -0.000017
5 35 0 2.872230 -1.487854 -0.000006
6 35 0 -2.872169 -1.487939 0.000005
7 17 0 0.000002 0.407926 1.624425
8 17 0 -0.000026 0.407930 -1.624425
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.370745 0.000000
3 Cl 2.114720 4.680244 0.000000
4 Cl 4.680203 2.114722 5.171689 0.000000
5 Br 4.947563 2.261702 6.672806 3.849383 0.000000
6 Br 2.261707 4.947529 3.849384 6.672754 5.744398
7 Cl 2.340986 2.340938 3.619432 3.619404 3.805581
8 Cl 2.340938 2.340988 3.619427 3.619407 3.805600
6 7 8
6 Br 0.000000
7 Cl 3.805576 0.000000
8 Cl 3.805561 3.248850 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 1.685378 0.431195 0.000021
2 13 0 -1.685367 0.431194 -0.000022
3 17 0 2.585878 2.344606 -0.000019
4 17 0 -2.585811 2.344634 0.000017
5 35 0 -2.872220 -1.494079 0.000006
6 35 0 2.872178 -1.494117 -0.000005
7 17 0 -0.000008 0.401724 -1.624425
8 17 0 0.000020 0.401729 1.624425
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5367900 0.2397943 0.1885785
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 816.9415989305 Hartrees.
Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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= 698 LenP2D= 4194.
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) = -2352.41442125 A.U. after 11 cycles
Convg = 0.9480D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4194.
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 0.010257658 0.009536965 0.000001753
2 13 -0.010258640 0.009539589 -0.000002006
3 17 0.001867101 -0.006711943 -0.000000255
4 17 -0.001866284 -0.006712425 0.000000299
5 35 0.001118637 -0.001727352 0.000000008
6 35 -0.001118546 -0.001726458 -0.000000018
7 17 -0.000001371 -0.001099150 -0.005136634
8 17 0.000001445 -0.001099224 0.005136852
-------------------------------------------------------------------
Cartesian Forces: Max 0.010258640 RMS 0.004800817
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.006868195 RMS 0.003071037
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= -7.21D-03 DEPred=-5.51D-03 R= 1.31D+00
SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6236D-01
Trust test= 1.31D+00 RLast= 2.54D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00231 0.07759 0.10666 0.11012 0.11816
Eigenvalues --- 0.12455 0.12675 0.12831 0.12842 0.13078
Eigenvalues --- 0.13126 0.13181 0.15903 0.16929 0.17949
Eigenvalues --- 0.19927 0.20746 0.24835
RFO step: Lambda=-1.25700931D-03 EMin= 2.31327363D-03
Quartic linear search produced a step of 0.50170.
Iteration 1 RMS(Cart)= 0.04021868 RMS(Int)= 0.00038166
Iteration 2 RMS(Cart)= 0.00038515 RMS(Int)= 0.00012989
Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00012989
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.99624 -0.00687 -0.05075 -0.00517 -0.05592 3.94032
R2 4.27401 0.00206 -0.02822 0.05539 0.02717 4.30118
R3 4.42382 -0.00574 -0.04623 -0.02745 -0.07368 4.35014
R4 4.42373 -0.00574 -0.04622 -0.02743 -0.07365 4.35008
R5 3.99625 -0.00687 -0.05075 -0.00517 -0.05592 3.94032
R6 4.27400 0.00206 -0.02824 0.05542 0.02718 4.30118
R7 4.42373 -0.00574 -0.04622 -0.02743 -0.07365 4.35008
R8 4.42383 -0.00574 -0.04623 -0.02745 -0.07369 4.35014
A1 2.14931 -0.00112 -0.00525 -0.00882 -0.01411 2.13520
A2 1.89436 0.00086 0.00317 0.00668 0.00960 1.90396
A3 1.89439 0.00086 0.00317 0.00668 0.00959 1.90398
A4 1.94664 -0.00143 -0.00370 -0.00598 -0.00969 1.93695
A5 1.94666 -0.00143 -0.00370 -0.00598 -0.00970 1.93696
A6 1.53382 0.00384 0.01201 0.01530 0.02723 1.56105
A7 2.14932 -0.00112 -0.00525 -0.00882 -0.01411 2.13520
A8 1.89437 0.00086 0.00317 0.00668 0.00960 1.90397
A9 1.89434 0.00086 0.00317 0.00669 0.00961 1.90395
A10 1.94668 -0.00143 -0.00371 -0.00598 -0.00971 1.93697
A11 1.94666 -0.00143 -0.00371 -0.00598 -0.00970 1.93696
A12 1.53382 0.00384 0.01201 0.01530 0.02723 1.56105
A13 1.60746 -0.00386 -0.01201 -0.01528 -0.02721 1.58024
A14 1.60746 -0.00386 -0.01201 -0.01527 -0.02721 1.58024
D1 -1.87471 -0.00154 -0.00762 -0.01370 -0.02151 -1.89622
D2 1.98610 0.00061 0.00044 -0.00182 -0.00139 1.98471
D3 0.02519 0.00075 -0.00008 -0.00091 -0.00080 0.02440
D4 1.87469 0.00154 0.00762 0.01371 0.02151 1.89620
D5 -1.98608 -0.00061 -0.00044 0.00181 0.00139 -1.98469
D6 -0.02519 -0.00075 0.00008 0.00091 0.00080 -0.02440
D7 1.87466 0.00154 0.00762 0.01371 0.02152 1.89619
D8 -1.98611 -0.00061 -0.00043 0.00182 0.00140 -1.98470
D9 -0.02519 -0.00075 0.00008 0.00091 0.00080 -0.02440
D10 -1.87469 -0.00154 -0.00762 -0.01371 -0.02152 -1.89621
D11 1.98613 0.00061 0.00043 -0.00182 -0.00141 1.98472
D12 0.02519 0.00075 -0.00008 -0.00091 -0.00080 0.02440
Item Value Threshold Converged?
Maximum Force 0.006868 0.000450 NO
RMS Force 0.003071 0.000300 NO
Maximum Displacement 0.106407 0.001800 NO
RMS Displacement 0.040179 0.001200 NO
Predicted change in Energy=-1.800096D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.635428 0.453735 -0.000015
2 13 0 1.635402 0.453773 0.000015
3 17 0 -2.563256 2.321057 0.000017
4 17 0 2.563157 2.321134 -0.000014
5 35 0 2.815921 -1.492234 -0.000009
6 35 0 -2.815870 -1.492317 0.000007
7 17 0 -0.000006 0.425673 1.619796
8 17 0 -0.000019 0.425676 -1.619796
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.270830 0.000000
3 Cl 2.085128 4.595158 0.000000
4 Cl 4.595138 2.085129 5.126412 0.000000
5 Br 4.858117 2.276086 6.593689 3.821735 0.000000
6 Br 2.276085 4.858095 3.821732 6.593659 5.631791
7 Cl 2.301994 2.301964 3.575810 3.575802 3.772477
8 Cl 2.301964 2.301995 3.575814 3.575797 3.772480
6 7 8
6 Br 0.000000
7 Cl 3.772464 0.000000
8 Cl 3.772463 3.239592 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 1.635419 0.449311 0.000015
2 13 0 -1.635411 0.449313 -0.000015
3 17 0 2.563226 2.316643 -0.000017
4 17 0 -2.563186 2.316664 0.000014
5 35 0 -2.815909 -1.496707 0.000009
6 35 0 2.815882 -1.496728 -0.000007
7 17 0 -0.000002 0.421230 -1.619796
8 17 0 0.000011 0.421234 1.619796
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5407823 0.2478747 0.1939003
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 827.3117613640 Hartrees.
Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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= 702 LenP2D= 4232.
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) = -2352.41608876 A.U. after 11 cycles
Convg = 0.8021D-08 -V/T = 2.0096
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232.
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 0.003251391 -0.002006941 0.000001651
2 13 -0.003251118 -0.002006293 -0.000001699
3 17 -0.002126945 0.002327495 -0.000000182
4 17 0.002127080 0.002327217 0.000000204
5 35 -0.000329554 0.000604271 0.000000144
6 35 0.000328959 0.000603847 -0.000000158
7 17 -0.000000971 -0.000924780 0.000646884
8 17 0.000001157 -0.000924817 -0.000646844
-------------------------------------------------------------------
Cartesian Forces: Max 0.003251391 RMS 0.001480003
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.003030809 RMS 0.001074052
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 -- RFO/linear search
Update second derivatives using D2CorX and points 1 2 3
DE= -1.67D-03 DEPred=-1.80D-03 R= 9.26D-01
SS= 1.41D+00 RLast= 1.88D-01 DXNew= 8.4853D-01 5.6452D-01
Trust test= 9.26D-01 RLast= 1.88D-01 DXMaxT set to 5.65D-01
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00231 0.07875 0.10325 0.11012 0.11817
Eigenvalues --- 0.12441 0.12707 0.13083 0.13269 0.13280
Eigenvalues --- 0.13459 0.13464 0.15435 0.16550 0.17803
Eigenvalues --- 0.20746 0.22581 0.25511
RFO step: Lambda=-2.12791010D-04 EMin= 2.31239178D-03
Quartic linear search produced a step of 0.00685.
Iteration 1 RMS(Cart)= 0.02731913 RMS(Int)= 0.00026299
Iteration 2 RMS(Cart)= 0.00027592 RMS(Int)= 0.00002561
Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002561
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.94032 0.00303 -0.00038 0.01075 0.01037 3.95069
R2 4.30118 -0.00069 0.00019 -0.00700 -0.00681 4.29436
R3 4.35014 -0.00028 -0.00050 -0.00634 -0.00684 4.34329
R4 4.35008 -0.00028 -0.00050 -0.00632 -0.00683 4.34325
R5 3.94032 0.00303 -0.00038 0.01075 0.01037 3.95069
R6 4.30118 -0.00069 0.00019 -0.00701 -0.00682 4.29436
R7 4.35008 -0.00028 -0.00050 -0.00632 -0.00683 4.34325
R8 4.35014 -0.00028 -0.00050 -0.00634 -0.00685 4.34330
A1 2.13520 -0.00084 -0.00010 -0.00653 -0.00662 2.12858
A2 1.90396 0.00084 0.00007 0.00583 0.00587 1.90983
A3 1.90398 0.00084 0.00007 0.00583 0.00587 1.90985
A4 1.93695 -0.00078 -0.00007 -0.00430 -0.00435 1.93259
A5 1.93696 -0.00078 -0.00007 -0.00430 -0.00436 1.93261
A6 1.56105 0.00140 0.00019 0.00794 0.00806 1.56911
A7 2.13520 -0.00084 -0.00010 -0.00653 -0.00663 2.12858
A8 1.90397 0.00084 0.00007 0.00583 0.00587 1.90984
A9 1.90395 0.00084 0.00007 0.00584 0.00588 1.90983
A10 1.93697 -0.00078 -0.00007 -0.00430 -0.00436 1.93261
A11 1.93696 -0.00078 -0.00007 -0.00430 -0.00436 1.93260
A12 1.56105 0.00140 0.00019 0.00794 0.00806 1.56911
A13 1.58024 -0.00142 -0.00019 -0.00756 -0.00780 1.57244
A14 1.58024 -0.00142 -0.00019 -0.00756 -0.00780 1.57244
D1 -1.89622 -0.00092 -0.00015 -0.02507 -0.02524 -1.92146
D2 1.98471 0.00020 -0.00001 -0.01732 -0.01734 1.96737
D3 0.02440 0.00058 -0.00001 -0.01530 -0.01527 0.00912
D4 1.89620 0.00092 0.00015 0.02508 0.02525 1.92145
D5 -1.98469 -0.00020 0.00001 0.01731 0.01733 -1.96736
D6 -0.02440 -0.00058 0.00001 0.01530 0.01527 -0.00912
D7 1.89619 0.00093 0.00015 0.02508 0.02525 1.92144
D8 -1.98470 -0.00020 0.00001 0.01732 0.01734 -1.96737
D9 -0.02440 -0.00058 0.00001 0.01530 0.01527 -0.00912
D10 -1.89621 -0.00092 -0.00015 -0.02508 -0.02525 -1.92146
D11 1.98472 0.00020 -0.00001 -0.01732 -0.01734 1.96738
D12 0.02440 0.00058 -0.00001 -0.01530 -0.01527 0.00912
Item Value Threshold Converged?
Maximum Force 0.003031 0.000450 NO
RMS Force 0.001074 0.000300 NO
Maximum Displacement 0.075807 0.001800 NO
RMS Displacement 0.027409 0.001200 NO
Predicted change in Energy=-1.074845D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.626534 0.456856 -0.000010
2 13 0 1.626509 0.456899 0.000011
3 17 0 -2.597135 2.308505 0.000015
4 17 0 2.597043 2.308585 -0.000012
5 35 0 2.775806 -1.503525 -0.000009
6 35 0 -2.775762 -1.503612 0.000007
7 17 0 -0.000008 0.446394 1.623818
8 17 0 -0.000018 0.446397 -1.623818
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.253043 0.000000
3 Cl 2.090615 4.611682 0.000000
4 Cl 4.611670 2.090616 5.194177 0.000000
5 Br 4.819097 2.272477 6.587873 3.816299 0.000000
6 Br 2.272479 4.819086 3.816300 6.587858 5.551568
7 Cl 2.298373 2.298351 3.584587 3.584585 3.760869
8 Cl 2.298350 2.298373 3.584592 3.584580 3.760870
6 7 8
6 Br 0.000000
7 Cl 3.760863 0.000000
8 Cl 3.760864 3.247635 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 1.626523 0.455067 0.000010
2 13 0 -1.626520 0.455067 -0.000011
3 17 0 2.597099 2.306730 -0.000015
4 17 0 -2.597079 2.306739 0.000012
5 35 0 -2.775790 -1.505374 0.000009
6 35 0 2.775777 -1.505385 -0.000007
7 17 0 -0.000003 0.444583 -1.623818
8 17 0 0.000007 0.444586 1.623818
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5387699 0.2508057 0.1955631
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 826.9431541185 Hartrees.
Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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= 702 LenP2D= 4228.
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=37523808.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -2352.41623148 A.U. after 10 cycles
Convg = 0.7897D-08 -V/T = 2.0096
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228.
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 0.001421100 -0.000007478 0.000001280
2 13 -0.001421295 -0.000006424 -0.000001286
3 17 -0.000956885 0.000841373 -0.000000183
4 17 0.000956964 0.000841212 0.000000196
5 35 0.000260812 -0.000339109 0.000000124
6 35 -0.000260719 -0.000338672 -0.000000136
7 17 -0.000000723 -0.000495437 0.000543142
8 17 0.000000745 -0.000495463 -0.000543136
-------------------------------------------------------------------
Cartesian Forces: Max 0.001421295 RMS 0.000603231
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001189449 RMS 0.000461450
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
Update second derivatives using D2CorX and points 1 2 3 4
DE= -1.43D-04 DEPred=-1.07D-04 R= 1.33D+00
SS= 1.41D+00 RLast= 7.57D-02 DXNew= 9.4940D-01 2.2716D-01
Trust test= 1.33D+00 RLast= 7.57D-02 DXMaxT set to 5.65D-01
ITU= 1 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00232 0.07123 0.10218 0.11012 0.11821
Eigenvalues --- 0.12517 0.12704 0.13086 0.13413 0.13413
Eigenvalues --- 0.13546 0.13547 0.14158 0.16333 0.17754
Eigenvalues --- 0.19493 0.20746 0.24049
RFO step: Lambda=-2.42564827D-05 EMin= 2.32428192D-03
Quartic linear search produced a step of 0.51720.
Iteration 1 RMS(Cart)= 0.01162979 RMS(Int)= 0.00006461
Iteration 2 RMS(Cart)= 0.00007130 RMS(Int)= 0.00002147
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002147
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.95069 0.00119 0.00536 0.00146 0.00682 3.95751
R2 4.29436 0.00042 -0.00352 0.00704 0.00351 4.29788
R3 4.34329 0.00012 -0.00354 0.00182 -0.00172 4.34157
R4 4.34325 0.00012 -0.00353 0.00183 -0.00171 4.34155
R5 3.95069 0.00119 0.00536 0.00146 0.00682 3.95751
R6 4.29436 0.00042 -0.00353 0.00704 0.00352 4.29787
R7 4.34325 0.00012 -0.00353 0.00183 -0.00171 4.34155
R8 4.34330 0.00012 -0.00354 0.00182 -0.00172 4.34157
A1 2.12858 -0.00048 -0.00343 -0.00232 -0.00575 2.12283
A2 1.90983 0.00047 0.00304 0.00213 0.00513 1.91497
A3 1.90985 0.00047 0.00304 0.00213 0.00513 1.91498
A4 1.93259 -0.00033 -0.00225 -0.00095 -0.00320 1.92940
A5 1.93261 -0.00033 -0.00225 -0.00095 -0.00320 1.92941
A6 1.56911 0.00050 0.00417 0.00101 0.00514 1.57425
A7 2.12858 -0.00048 -0.00343 -0.00232 -0.00575 2.12283
A8 1.90984 0.00047 0.00304 0.00213 0.00513 1.91498
A9 1.90983 0.00047 0.00304 0.00213 0.00514 1.91496
A10 1.93261 -0.00033 -0.00226 -0.00095 -0.00320 1.92941
A11 1.93260 -0.00033 -0.00225 -0.00095 -0.00320 1.92940
A12 1.56911 0.00050 0.00417 0.00101 0.00514 1.57425
A13 1.57244 -0.00050 -0.00404 -0.00106 -0.00511 1.56732
A14 1.57244 -0.00050 -0.00404 -0.00106 -0.00511 1.56732
D1 -1.92146 -0.00044 -0.01306 0.00207 -0.01101 -1.93248
D2 1.96737 0.00011 -0.00897 0.00424 -0.00473 1.96265
D3 0.00912 0.00031 -0.00790 0.00500 -0.00287 0.00625
D4 1.92145 0.00044 0.01306 -0.00207 0.01102 1.93247
D5 -1.96736 -0.00011 0.00896 -0.00424 0.00472 -1.96264
D6 -0.00912 -0.00031 0.00790 -0.00500 0.00287 -0.00625
D7 1.92144 0.00044 0.01306 -0.00207 0.01102 1.93246
D8 -1.96737 -0.00011 0.00897 -0.00424 0.00473 -1.96264
D9 -0.00912 -0.00031 0.00790 -0.00500 0.00287 -0.00625
D10 -1.92146 -0.00044 -0.01306 0.00207 -0.01102 -1.93247
D11 1.96738 0.00011 -0.00897 0.00424 -0.00473 1.96265
D12 0.00912 0.00031 -0.00790 0.00500 -0.00287 0.00625
Item Value Threshold Converged?
Maximum Force 0.001189 0.000450 NO
RMS Force 0.000461 0.000300 NO
Maximum Displacement 0.033145 0.001800 NO
RMS Displacement 0.011671 0.001200 NO
Predicted change in Energy=-3.088749D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.621736 0.459927 -0.000005
2 13 0 1.621711 0.459975 0.000005
3 17 0 -2.614670 2.303799 0.000012
4 17 0 2.614582 2.303881 -0.000009
5 35 0 2.761287 -1.508266 -0.000009
6 35 0 -2.761246 -1.508353 0.000007
7 17 0 -0.000008 0.452767 1.627347
8 17 0 -0.000017 0.452769 -1.627347
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.243446 0.000000
3 Cl 2.094225 4.620238 0.000000
4 Cl 4.620234 2.094226 5.229252 0.000000
5 Br 4.804651 2.274337 6.590353 3.814969 0.000000
6 Br 2.274338 4.804647 3.814969 6.590346 5.522533
7 Cl 2.297461 2.297448 3.593187 3.593188 3.757485
8 Cl 2.297448 2.297461 3.593190 3.593184 3.757484
6 7 8
6 Br 0.000000
7 Cl 3.757481 0.000000
8 Cl 3.757482 3.254694 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 1.621724 0.459331 0.000005
2 13 0 -1.621722 0.459331 -0.000005
3 17 0 2.614630 2.303217 -0.000012
4 17 0 -2.614622 2.303222 0.000009
5 35 0 -2.761270 -1.508928 0.000009
6 35 0 2.761264 -1.508932 -0.000007
7 17 0 -0.000003 0.452147 -1.627347
8 17 0 0.000005 0.452149 1.627347
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5376020 0.2515965 0.1960107
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 826.2245085691 Hartrees.
Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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= 702 LenP2D= 4230.
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=37523808.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -2352.41626462 A.U. after 9 cycles
Convg = 0.7028D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230.
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 -0.000102840 0.000282621 0.000000787
2 13 0.000102829 0.000282922 -0.000000777
3 17 -0.000077461 -0.000127020 -0.000000130
4 17 0.000077498 -0.000127122 0.000000135
5 35 0.000052153 -0.000024129 0.000000088
6 35 -0.000052219 -0.000024124 -0.000000095
7 17 -0.000000387 -0.000131567 0.000098723
8 17 0.000000427 -0.000131581 -0.000098732
-------------------------------------------------------------------
Cartesian Forces: Max 0.000282922 RMS 0.000109182
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000166287 RMS 0.000097710
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= -3.31D-05 DEPred=-3.09D-05 R= 1.07D+00
SS= 1.41D+00 RLast= 3.25D-02 DXNew= 9.4940D-01 9.7436D-02
Trust test= 1.07D+00 RLast= 3.25D-02 DXMaxT set to 5.65D-01
ITU= 1 1 1 1 0
Eigenvalues --- 0.00234 0.06939 0.10140 0.10999 0.11012
Eigenvalues --- 0.11821 0.12704 0.13077 0.13514 0.13514
Eigenvalues --- 0.13600 0.13600 0.13665 0.16292 0.17720
Eigenvalues --- 0.20221 0.20746 0.25394
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4
RFO step: Lambda=-8.20534940D-07.
DidBck=F Rises=F RFO-DIIS coefs: 1.08045 -0.08045
Iteration 1 RMS(Cart)= 0.00138090 RMS(Int)= 0.00000130
Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000106
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 3.95751 -0.00008 0.00055 -0.00054 0.00001 3.95752
R2 4.29788 0.00005 0.00028 0.00005 0.00033 4.29821
R3 4.34157 0.00012 -0.00014 0.00100 0.00086 4.34243
R4 4.34155 0.00012 -0.00014 0.00101 0.00087 4.34242
R5 3.95751 -0.00008 0.00055 -0.00054 0.00000 3.95752
R6 4.29787 0.00005 0.00028 0.00005 0.00033 4.29821
R7 4.34155 0.00012 -0.00014 0.00101 0.00087 4.34242
R8 4.34157 0.00012 -0.00014 0.00100 0.00086 4.34243
A1 2.12283 -0.00016 -0.00046 -0.00072 -0.00118 2.12165
A2 1.91497 0.00017 0.00041 0.00080 0.00121 1.91618
A3 1.91498 0.00017 0.00041 0.00080 0.00121 1.91619
A4 1.92940 -0.00003 -0.00026 -0.00016 -0.00042 1.92898
A5 1.92941 -0.00003 -0.00026 -0.00016 -0.00042 1.92899
A6 1.57425 -0.00009 0.00041 -0.00045 -0.00004 1.57421
A7 2.12283 -0.00016 -0.00046 -0.00072 -0.00118 2.12165
A8 1.91498 0.00017 0.00041 0.00080 0.00121 1.91619
A9 1.91496 0.00017 0.00041 0.00080 0.00122 1.91618
A10 1.92941 -0.00003 -0.00026 -0.00016 -0.00042 1.92899
A11 1.92940 -0.00003 -0.00026 -0.00016 -0.00042 1.92898
A12 1.57425 -0.00009 0.00041 -0.00045 -0.00004 1.57421
A13 1.56732 0.00009 -0.00041 0.00043 0.00002 1.56735
A14 1.56732 0.00009 -0.00041 0.00043 0.00002 1.56735
D1 -1.93248 -0.00008 -0.00089 0.00129 0.00040 -1.93207
D2 1.96265 0.00001 -0.00038 0.00171 0.00133 1.96397
D3 0.00625 0.00008 -0.00023 0.00209 0.00186 0.00811
D4 1.93247 0.00008 0.00089 -0.00129 -0.00040 1.93207
D5 -1.96264 -0.00001 0.00038 -0.00171 -0.00133 -1.96397
D6 -0.00625 -0.00008 0.00023 -0.00209 -0.00186 -0.00811
D7 1.93246 0.00008 0.00089 -0.00129 -0.00040 1.93206
D8 -1.96264 -0.00001 0.00038 -0.00171 -0.00133 -1.96397
D9 -0.00625 -0.00008 0.00023 -0.00209 -0.00186 -0.00811
D10 -1.93247 -0.00008 -0.00089 0.00129 0.00040 -1.93207
D11 1.96265 0.00001 -0.00038 0.00171 0.00133 1.96398
D12 0.00625 0.00008 -0.00023 0.00209 0.00186 0.00811
Item Value Threshold Converged?
Maximum Force 0.000166 0.000450 YES
RMS Force 0.000098 0.000300 YES
Maximum Displacement 0.003293 0.001800 NO
RMS Displacement 0.001381 0.001200 NO
Predicted change in Energy=-1.110542D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.622078 0.460436 -0.000002
2 13 0 1.622053 0.460486 0.000003
3 17 0 -2.615964 2.303798 0.000011
4 17 0 2.615878 2.303881 -0.000008
5 35 0 2.763028 -1.507148 -0.000009
6 35 0 -2.762989 -1.507236 0.000007
7 17 0 -0.000008 0.451139 1.627642
8 17 0 -0.000017 0.451141 -1.627642
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.244131 0.000000
3 Cl 2.094228 4.621534 0.000000
4 Cl 4.621532 2.094228 5.231841 0.000000
5 Br 4.806303 2.274514 6.592182 3.813869 0.000000
6 Br 2.274514 4.806300 3.813869 6.592179 5.526017
7 Cl 2.297917 2.297908 3.595101 3.595102 3.757460
8 Cl 2.297908 2.297917 3.595103 3.595100 3.757460
6 7 8
6 Br 0.000000
7 Cl 3.757458 0.000000
8 Cl 3.757459 3.255284 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 1.622066 0.459621 0.000002
2 13 0 -1.622065 0.459621 -0.000003
3 17 0 2.615923 2.302998 -0.000011
4 17 0 -2.615918 2.303000 0.000008
5 35 0 -2.763010 -1.508032 0.000009
6 35 0 2.763007 -1.508034 -0.000007
7 17 0 -0.000004 0.450298 -1.627642
8 17 0 0.000005 0.450301 1.627642
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5379063 0.2513313 0.1959002
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 826.0415874901 Hartrees.
Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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= 702 LenP2D= 4230.
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=37523808.
SCF Done: E(RB3LYP) = -2352.41626618 A.U. after 7 cycles
Convg = 0.3466D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230.
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 -0.000084872 0.000174095 0.000000566
2 13 0.000084836 0.000174305 -0.000000561
3 17 -0.000004746 -0.000117498 -0.000000091
4 17 0.000004773 -0.000117542 0.000000095
5 35 0.000024911 -0.000004700 0.000000063
6 35 -0.000024913 -0.000004639 -0.000000068
7 17 -0.000000293 -0.000052005 -0.000029193
8 17 0.000000304 -0.000052014 0.000029189
-------------------------------------------------------------------
Cartesian Forces: Max 0.000174305 RMS 0.000068056
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000101199 RMS 0.000057597
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= -1.56D-06 DEPred=-1.11D-06 R= 1.40D+00
SS= 1.41D+00 RLast= 5.84D-03 DXNew= 9.4940D-01 1.7529D-02
Trust test= 1.40D+00 RLast= 5.84D-03 DXMaxT set to 5.65D-01
ITU= 1 1 1 1 1 0
Eigenvalues --- 0.00235 0.06297 0.08399 0.10135 0.11012
Eigenvalues --- 0.11821 0.12702 0.13076 0.13521 0.13521
Eigenvalues --- 0.13597 0.13598 0.13659 0.16208 0.17717
Eigenvalues --- 0.20537 0.20746 0.22895
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4
RFO step: Lambda=-3.21194550D-07.
DidBck=F Rises=F RFO-DIIS coefs: 1.88244 -0.93959 0.05716
Iteration 1 RMS(Cart)= 0.00126064 RMS(Int)= 0.00000094
Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000076
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 3.95752 -0.00010 -0.00039 -0.00025 -0.00063 3.95689
R2 4.29821 0.00002 0.00009 0.00016 0.00025 4.29846
R3 4.34243 0.00003 0.00086 -0.00038 0.00048 4.34292
R4 4.34242 0.00003 0.00086 -0.00037 0.00049 4.34291
R5 3.95752 -0.00010 -0.00039 -0.00025 -0.00063 3.95689
R6 4.29821 0.00002 0.00009 0.00016 0.00025 4.29846
R7 4.34242 0.00003 0.00086 -0.00037 0.00049 4.34291
R8 4.34243 0.00003 0.00086 -0.00038 0.00048 4.34292
A1 2.12165 -0.00008 -0.00071 -0.00027 -0.00099 2.12066
A2 1.91618 0.00008 0.00078 0.00029 0.00107 1.91725
A3 1.91619 0.00008 0.00078 0.00029 0.00106 1.91725
A4 1.92898 0.00000 -0.00019 -0.00003 -0.00021 1.92877
A5 1.92899 0.00000 -0.00019 -0.00003 -0.00022 1.92877
A6 1.57421 -0.00010 -0.00033 -0.00022 -0.00055 1.57367
A7 2.12165 -0.00008 -0.00071 -0.00027 -0.00099 2.12066
A8 1.91619 0.00008 0.00078 0.00029 0.00107 1.91725
A9 1.91618 0.00008 0.00078 0.00029 0.00107 1.91725
A10 1.92899 0.00000 -0.00019 -0.00003 -0.00022 1.92877
A11 1.92898 0.00000 -0.00019 -0.00003 -0.00021 1.92877
A12 1.57421 -0.00010 -0.00033 -0.00022 -0.00055 1.57367
A13 1.56735 0.00010 0.00031 0.00023 0.00054 1.56789
A14 1.56735 0.00010 0.00031 0.00023 0.00054 1.56789
D1 -1.93207 -0.00003 0.00098 -0.00146 -0.00048 -1.93255
D2 1.96397 0.00000 0.00144 -0.00132 0.00012 1.96409
D3 0.00811 0.00003 0.00181 -0.00120 0.00060 0.00872
D4 1.93207 0.00003 -0.00098 0.00146 0.00048 1.93255
D5 -1.96397 0.00000 -0.00144 0.00132 -0.00012 -1.96409
D6 -0.00811 -0.00003 -0.00181 0.00120 -0.00060 -0.00872
D7 1.93206 0.00003 -0.00098 0.00147 0.00048 1.93255
D8 -1.96397 0.00000 -0.00144 0.00132 -0.00012 -1.96409
D9 -0.00811 -0.00003 -0.00181 0.00120 -0.00060 -0.00872
D10 -1.93207 -0.00003 0.00098 -0.00146 -0.00048 -1.93255
D11 1.96398 0.00000 0.00144 -0.00132 0.00012 1.96409
D12 0.00811 0.00003 0.00181 -0.00120 0.00060 0.00872
Item Value Threshold Converged?
Maximum Force 0.000101 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.004514 0.001800 NO
RMS Displacement 0.001260 0.001200 NO
Predicted change in Energy=-4.928066D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.622701 0.460989 0.000001
2 13 0 1.622675 0.461040 -0.000001
3 17 0 -2.618351 2.303018 0.000009
4 17 0 2.618266 2.303101 -0.000006
5 35 0 2.763603 -1.506778 -0.000008
6 35 0 -2.763565 -1.506866 0.000006
7 17 0 -0.000008 0.450996 1.627382
8 17 0 -0.000017 0.450998 -1.627382
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.245376 0.000000
3 Cl 2.093893 4.623763 0.000000
4 Cl 4.623763 2.093893 5.236617 0.000000
5 Br 4.807470 2.274648 6.593934 3.812650 0.000000
6 Br 2.274648 4.807469 3.812650 6.593933 5.527168
7 Cl 2.298173 2.298169 3.596393 3.596394 3.757502
8 Cl 2.298169 2.298173 3.596394 3.596393 3.757502
6 7 8
6 Br 0.000000
7 Cl 3.757502 0.000000
8 Cl 3.757502 3.254764 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 1.622688 0.460119 -0.000001
2 13 0 -1.622688 0.460120 0.000001
3 17 0 2.618309 2.302164 -0.000009
4 17 0 -2.618308 2.302165 0.000006
5 35 0 -2.763584 -1.507716 0.000008
6 35 0 2.763584 -1.507717 -0.000006
7 17 0 -0.000004 0.450101 -1.627382
8 17 0 0.000004 0.450103 1.627382
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5381731 0.2511532 0.1958184
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 825.9176644235 Hartrees.
Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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= 702 LenP2D= 4230.
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=37523808.
SCF Done: E(RB3LYP) = -2352.41626677 A.U. after 7 cycles
Convg = 0.2173D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230.
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 -0.000007288 0.000003747 0.000000279
2 13 0.000007295 0.000003759 -0.000000280
3 17 0.000000087 -0.000013383 -0.000000044
4 17 -0.000000079 -0.000013390 0.000000045
5 35 0.000003358 0.000007008 0.000000032
6 35 -0.000003376 0.000006990 -0.000000033
7 17 -0.000000149 0.000002636 -0.000047727
8 17 0.000000153 0.000002633 0.000047727
-------------------------------------------------------------------
Cartesian Forces: Max 0.000047727 RMS 0.000014696
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000039896 RMS 0.000016145
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= -5.92D-07 DEPred=-4.93D-07 R= 1.20D+00
Trust test= 1.20D+00 RLast= 3.49D-03 DXMaxT set to 5.65D-01
ITU= 0 1 1 1 1 1 0
Eigenvalues --- 0.00240 0.06147 0.08402 0.10137 0.11012
Eigenvalues --- 0.11821 0.12700 0.13077 0.13519 0.13520
Eigenvalues --- 0.13588 0.13588 0.13694 0.15843 0.17556
Eigenvalues --- 0.17717 0.20746 0.21125
En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4
RFO step: Lambda=-2.14572558D-08.
DidBck=F Rises=F RFO-DIIS coefs: 1.40889 -0.69502 0.29148 -0.00535
Iteration 1 RMS(Cart)= 0.00042382 RMS(Int)= 0.00000014
Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000013
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 3.95689 -0.00001 -0.00022 0.00012 -0.00010 3.95678
R2 4.29846 0.00000 0.00003 -0.00005 -0.00002 4.29844
R3 4.34292 -0.00001 -0.00006 -0.00001 -0.00007 4.34285
R4 4.34291 -0.00001 -0.00006 -0.00001 -0.00006 4.34285
R5 3.95689 -0.00001 -0.00022 0.00012 -0.00010 3.95678
R6 4.29846 0.00000 0.00003 -0.00005 -0.00002 4.29844
R7 4.34291 -0.00001 -0.00006 -0.00001 -0.00006 4.34285
R8 4.34292 -0.00001 -0.00006 -0.00001 -0.00007 4.34285
A1 2.12066 -0.00001 -0.00010 -0.00003 -0.00013 2.12053
A2 1.91725 0.00001 0.00012 0.00001 0.00013 1.91738
A3 1.91725 0.00001 0.00012 0.00001 0.00013 1.91738
A4 1.92877 0.00001 0.00002 0.00005 0.00006 1.92883
A5 1.92877 0.00001 0.00001 0.00005 0.00006 1.92883
A6 1.57367 -0.00004 -0.00019 -0.00009 -0.00028 1.57339
A7 2.12066 -0.00001 -0.00010 -0.00003 -0.00013 2.12053
A8 1.91725 0.00001 0.00012 0.00001 0.00013 1.91738
A9 1.91725 0.00001 0.00012 0.00001 0.00013 1.91738
A10 1.92877 0.00001 0.00001 0.00005 0.00006 1.92883
A11 1.92877 0.00001 0.00002 0.00005 0.00006 1.92883
A12 1.57367 -0.00004 -0.00019 -0.00009 -0.00028 1.57339
A13 1.56789 0.00004 0.00019 0.00009 0.00028 1.56817
A14 1.56789 0.00004 0.00019 0.00009 0.00028 1.56817
D1 -1.93255 0.00000 -0.00037 0.00007 -0.00030 -1.93285
D2 1.96409 0.00000 -0.00036 0.00007 -0.00029 1.96380
D3 0.00872 0.00000 -0.00030 0.00005 -0.00025 0.00847
D4 1.93255 0.00000 0.00037 -0.00007 0.00030 1.93285
D5 -1.96409 0.00000 0.00036 -0.00007 0.00029 -1.96380
D6 -0.00872 0.00000 0.00030 -0.00005 0.00025 -0.00847
D7 1.93255 0.00000 0.00037 -0.00007 0.00030 1.93285
D8 -1.96409 0.00000 0.00036 -0.00007 0.00029 -1.96380
D9 -0.00872 0.00000 0.00030 -0.00005 0.00025 -0.00847
D10 -1.93255 0.00000 -0.00037 0.00007 -0.00030 -1.93285
D11 1.96409 0.00000 -0.00036 0.00007 -0.00029 1.96380
D12 0.00872 0.00000 -0.00030 0.00005 -0.00025 0.00847
Item Value Threshold Converged?
Maximum Force 0.000040 0.000450 YES
RMS Force 0.000016 0.000300 YES
Maximum Displacement 0.001360 0.001800 YES
RMS Displacement 0.000424 0.001200 YES
Predicted change in Energy=-2.577421D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,3) 2.0939 -DE/DX = 0.0 !
! R2 R(1,6) 2.2746 -DE/DX = 0.0 !
! R3 R(1,7) 2.2982 -DE/DX = 0.0 !
! R4 R(1,8) 2.2982 -DE/DX = 0.0 !
! R5 R(2,4) 2.0939 -DE/DX = 0.0 !
! R6 R(2,5) 2.2746 -DE/DX = 0.0 !
! R7 R(2,7) 2.2982 -DE/DX = 0.0 !
! R8 R(2,8) 2.2982 -DE/DX = 0.0 !
! A1 A(3,1,6) 121.5049 -DE/DX = 0.0 !
! A2 A(3,1,7) 109.8503 -DE/DX = 0.0 !
! A3 A(3,1,8) 109.8506 -DE/DX = 0.0 !
! A4 A(6,1,7) 110.5103 -DE/DX = 0.0 !
! A5 A(6,1,8) 110.5105 -DE/DX = 0.0 !
! A6 A(7,1,8) 90.1644 -DE/DX = 0.0 !
! A7 A(4,2,5) 121.5049 -DE/DX = 0.0 !
! A8 A(4,2,7) 109.8505 -DE/DX = 0.0 !
! A9 A(4,2,8) 109.8503 -DE/DX = 0.0 !
! A10 A(5,2,7) 110.5105 -DE/DX = 0.0 !
! A11 A(5,2,8) 110.5103 -DE/DX = 0.0 !
! A12 A(7,2,8) 90.1644 -DE/DX = 0.0 !
! A13 A(1,7,2) 89.8334 -DE/DX = 0.0 !
! A14 A(1,8,2) 89.8334 -DE/DX = 0.0 !
! D1 D(3,1,7,2) -110.727 -DE/DX = 0.0 !
! D2 D(6,1,7,2) 112.5341 -DE/DX = 0.0 !
! D3 D(8,1,7,2) 0.4995 -DE/DX = 0.0 !
! D4 D(3,1,8,2) 110.7268 -DE/DX = 0.0 !
! D5 D(6,1,8,2) -112.534 -DE/DX = 0.0 !
! D6 D(7,1,8,2) -0.4995 -DE/DX = 0.0 !
! D7 D(4,2,7,1) 110.7268 -DE/DX = 0.0 !
! D8 D(5,2,7,1) -112.534 -DE/DX = 0.0 !
! D9 D(8,2,7,1) -0.4995 -DE/DX = 0.0 !
! D10 D(4,2,8,1) -110.727 -DE/DX = 0.0 !
! D11 D(5,2,8,1) 112.5342 -DE/DX = 0.0 !
! D12 D(7,2,8,1) 0.4995 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.622701 0.460989 0.000001
2 13 0 1.622675 0.461040 -0.000001
3 17 0 -2.618351 2.303018 0.000009
4 17 0 2.618266 2.303101 -0.000006
5 35 0 2.763603 -1.506778 -0.000008
6 35 0 -2.763565 -1.506866 0.000006
7 17 0 -0.000008 0.450996 1.627382
8 17 0 -0.000017 0.450998 -1.627382
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.245376 0.000000
3 Cl 2.093893 4.623763 0.000000
4 Cl 4.623763 2.093893 5.236617 0.000000
5 Br 4.807470 2.274648 6.593934 3.812650 0.000000
6 Br 2.274648 4.807469 3.812650 6.593933 5.527168
7 Cl 2.298173 2.298169 3.596393 3.596394 3.757502
8 Cl 2.298169 2.298173 3.596394 3.596393 3.757502
6 7 8
6 Br 0.000000
7 Cl 3.757502 0.000000
8 Cl 3.757502 3.254764 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 1.622688 0.460119 -0.000001
2 13 0 -1.622688 0.460120 0.000001
3 17 0 2.618309 2.302164 -0.000009
4 17 0 -2.618308 2.302165 0.000006
5 35 0 -2.763584 -1.507716 0.000008
6 35 0 2.763584 -1.507717 -0.000006
7 17 0 -0.000004 0.450101 -1.627382
8 17 0 0.000004 0.450103 1.627382
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5381731 0.2511532 0.1958184
**********************************************************************
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 -- -101.59182-101.59180-101.53726-101.53725 -56.16349
Alpha occ. eigenvalues -- -56.16347 -9.52755 -9.52749 -9.47102 -9.47099
Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28463 -7.28121
Alpha occ. eigenvalues -- -7.28118 -7.23063 -7.23063 -7.22597 -7.22597
Alpha occ. eigenvalues -- -7.22575 -7.22575 -4.25132 -4.25131 -2.80531
Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280
Alpha occ. eigenvalues -- -0.91065 -0.88775 -0.83720 -0.83564 -0.78016
Alpha occ. eigenvalues -- -0.77942 -0.51121 -0.50846 -0.46391 -0.43578
Alpha occ. eigenvalues -- -0.42581 -0.41239 -0.41200 -0.40141 -0.38668
Alpha occ. eigenvalues -- -0.37258 -0.35483 -0.35258 -0.35064 -0.34940
Alpha occ. eigenvalues -- -0.32294 -0.32277 -0.31974 -0.31904
Alpha virt. eigenvalues -- -0.06381 -0.04771 -0.03207 0.01409 0.01948
Alpha virt. eigenvalues -- 0.02804 0.03032 0.05137 0.08363 0.11545
Alpha virt. eigenvalues -- 0.13386 0.14620 0.14934 0.17131 0.18199
Alpha virt. eigenvalues -- 0.19677 0.27897 0.32835 0.32999 0.33493
Alpha virt. eigenvalues -- 0.33675 0.34870 0.37523 0.37702 0.37835
Alpha virt. eigenvalues -- 0.40931 0.43209 0.43771 0.47850 0.47932
Alpha virt. eigenvalues -- 0.50577 0.51283 0.52097 0.53703 0.54153
Alpha virt. eigenvalues -- 0.54403 0.55281 0.55282 0.58692 0.61769
Alpha virt. eigenvalues -- 0.61979 0.63109 0.64140 0.65058 0.65091
Alpha virt. eigenvalues -- 0.66712 0.69180 0.74053 0.79896 0.80704
Alpha virt. eigenvalues -- 0.81570 0.84440 0.84530 0.85543 0.85674
Alpha virt. eigenvalues -- 0.85769 0.86033 0.89704 0.95223 0.95323
Alpha virt. eigenvalues -- 0.97356 0.97543 1.05750 1.06516 1.09200
Alpha virt. eigenvalues -- 1.14462 1.25497 1.25846 19.15926 19.51545
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Al 11.290016 -0.043770 0.420041 -0.004527 -0.002331 0.449384
2 Al -0.043770 11.290016 -0.004527 0.420041 0.449384 -0.002331
3 Cl 0.420041 -0.004527 16.823619 0.000022 -0.000003 -0.017278
4 Cl -0.004527 0.420041 0.000022 16.823619 -0.017278 -0.000003
5 Br -0.002331 0.449384 -0.000003 -0.017278 6.755235 0.000005
6 Br 0.449384 -0.002331 -0.017278 -0.000003 0.000005 6.755235
7 Cl 0.199051 0.199053 -0.018413 -0.018413 -0.018075 -0.018075
8 Cl 0.199053 0.199051 -0.018413 -0.018413 -0.018075 -0.018075
7 8
1 Al 0.199051 0.199053
2 Al 0.199053 0.199051
3 Cl -0.018413 -0.018413
4 Cl -0.018413 -0.018413
5 Br -0.018075 -0.018075
6 Br -0.018075 -0.018075
7 Cl 16.884077 -0.050030
8 Cl -0.050030 16.884077
Mulliken atomic charges:
1
1 Al 0.493083
2 Al 0.493083
3 Cl -0.185047
4 Cl -0.185047
5 Br -0.148862
6 Br -0.148862
7 Cl -0.159174
8 Cl -0.159174
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Al 0.493083
2 Al 0.493083
3 Cl -0.185047
4 Cl -0.185047
5 Br -0.148862
6 Br -0.148862
7 Cl -0.159174
8 Cl -0.159174
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 2830.1782
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.1658 Z= 0.0000 Tot= 0.1658
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -116.8676 YY= -114.5133 ZZ= -102.9068
XY= 0.0000 XZ= 0.0001 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.4384 YY= -3.0841 ZZ= 8.5225
XY= 0.0000 XZ= 0.0001 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -115.0413 ZZZ= 0.0001 XYY= 0.0000
XXY= -37.7953 XXZ= 0.0000 XZZ= 0.0000 YZZ= -32.7087
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3098.3720 YYYY= -1427.4330 ZZZZ= -521.4153 XXXY= 0.0000
XXXZ= 0.0036 YYYX= 0.0000 YYYZ= 0.0003 ZZZX= 0.0031
ZZZY= 0.0003 XXYY= -767.7587 XXZZ= -572.9178 YYZZ= -330.4043
XXYZ= 0.0001 YYXZ= 0.0010 ZZXY= 0.0000
N-N= 8.259176644235D+02 E-N=-7.235261395116D+03 KE= 2.329922822420D+03
1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\26-Feb-2013
\0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Br2Cl4 O
ptimization2 GEN\\0,1\Al,-1.6227009108,0.4609887354,0.000001123\Al,1.6
226753358,0.4610401761,-0.0000005794\Cl,-2.6183510946,2.3030175488,0.0
000093911\Cl,2.6182663385,2.303101012,-0.0000063576\Br,2.763602719,-1.
5067776911,-0.0000084492\Br,-2.7635651071,-1.506865689,0.000006344\Cl,
-0.0000084639,0.4509957884,1.6273823341\Cl,-0.0000168168,0.4509981195,
-1.627381806\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.4162668\RMSD
=2.173e-09\RMSF=1.470e-05\Dipole=-0.000001,0.0652264,0.\Quadrupole=-4.
0433061,-2.2929326,6.3362386,-0.0000295,0.0000538,-0.0000058\PG=C01 [X
(Al2Br2Cl4)]\\@
The cat could very well be man's best friend
but would never stoop to admitting it.
-- Doug Larson
Job cpu time: 0 days 0 hours 4 minutes 18.0 seconds.
File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Feb 26 13:50:21 2013.