Log. File4Al2Br2Cl4
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73117/Gau-28376.inp -scrdir=/home/scan-user-1/run/73117/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28377.
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.3920237.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 Optimization3 GEN
---------------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
Al 1.63119 -0.60305 -0.00004
Al -1.63125 0.60316 0.00005
Cl 1.79146 -2.76735 0.00002
Cl -1.79201 2.76743 -0.00002
Cl 0.00001 0.00023 1.63854
Cl 0.00006 0.00021 -1.63856
Br 3.43517 0.80735 0.00001
Br -3.43491 -0.80764 -0.00001
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,3) 2.1702 estimate D2E/DX2 !
! R2 R(1,5) 2.3895 estimate D2E/DX2 !
! R3 R(1,6) 2.3894 estimate D2E/DX2 !
! R4 R(1,7) 2.2899 estimate D2E/DX2 !
! R5 R(2,4) 2.1702 estimate D2E/DX2 !
! R6 R(2,5) 2.3894 estimate D2E/DX2 !
! R7 R(2,6) 2.3895 estimate D2E/DX2 !
! R8 R(2,8) 2.2899 estimate D2E/DX2 !
! A1 A(3,1,5) 107.5882 estimate D2E/DX2 !
! A2 A(3,1,6) 107.5907 estimate D2E/DX2 !
! A3 A(3,1,7) 123.784 estimate D2E/DX2 !
! A4 A(5,1,6) 86.5888 estimate D2E/DX2 !
! A5 A(5,1,7) 112.4745 estimate D2E/DX2 !
! A6 A(6,1,7) 112.4768 estimate D2E/DX2 !
! A7 A(4,2,5) 107.5919 estimate D2E/DX2 !
! A8 A(4,2,6) 107.5892 estimate D2E/DX2 !
! A9 A(4,2,8) 123.7841 estimate D2E/DX2 !
! A10 A(5,2,6) 86.5881 estimate D2E/DX2 !
! A11 A(5,2,8) 112.476 estimate D2E/DX2 !
! A12 A(6,2,8) 112.4736 estimate D2E/DX2 !
! A13 A(1,5,2) 93.4119 estimate D2E/DX2 !
! A14 A(1,6,2) 93.4112 estimate D2E/DX2 !
! D1 D(3,1,5,2) -107.3714 estimate D2E/DX2 !
! D2 D(6,1,5,2) 0.0085 estimate D2E/DX2 !
! D3 D(7,1,5,2) 112.951 estimate D2E/DX2 !
! D4 D(3,1,6,2) 107.3688 estimate D2E/DX2 !
! D5 D(5,1,6,2) -0.0085 estimate D2E/DX2 !
! D6 D(7,1,6,2) -112.9488 estimate D2E/DX2 !
! D7 D(4,2,5,1) -107.3865 estimate D2E/DX2 !
! D8 D(6,2,5,1) -0.0085 estimate D2E/DX2 !
! D9 D(8,2,5,1) 112.9304 estimate D2E/DX2 !
! D10 D(4,2,6,1) 107.3893 estimate D2E/DX2 !
! D11 D(5,2,6,1) 0.0085 estimate D2E/DX2 !
! D12 D(8,2,6,1) -112.9328 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 1.631186 -0.603047 -0.000044
2 13 0 -1.631254 0.603162 0.000047
3 17 0 1.791456 -2.767350 0.000021
4 17 0 -1.792014 2.767426 -0.000017
5 17 0 0.000013 0.000229 1.638544
6 17 0 0.000063 0.000208 -1.638563
7 35 0 3.435173 0.807351 0.000012
8 35 0 -3.434914 -0.807644 -0.000006
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.478283 0.000000
3 Cl 2.170229 4.803675 0.000000
4 Cl 4.803997 2.170226 6.593558 0.000000
5 Cl 2.389485 2.389400 3.681510 3.681524 0.000000
6 Cl 2.389398 2.389517 3.681497 3.681558 3.277107
7 Br 2.289889 5.070540 3.934500 5.582596 3.890573
8 Br 5.070230 2.289883 5.581701 3.934494 3.890531
6 7 8
6 Cl 0.000000
7 Br 3.890551 0.000000
8 Br 3.890573 7.057358 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 -1.631186 -0.603047 0.000044
2 13 0 1.631254 0.603162 -0.000047
3 17 0 -1.791456 -2.767350 -0.000021
4 17 0 1.792014 2.767426 0.000017
5 17 0 -0.000013 0.000229 -1.638544
6 17 0 -0.000063 0.000208 1.638563
7 35 0 -3.435173 0.807351 -0.000012
8 35 0 3.434914 -0.807644 0.000006
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5980693 0.2089037 0.1749522
General basis read from cards: (5D, 7F)
======================================================================================================
Pseudopotential Parameters
======================================================================================================
Center Atomic Valence Angular Power
Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient
======================================================================================================
1 13
No pseudopotential on this center.
2 13
No pseudopotential on this center.
3 17
No pseudopotential on this center.
4 17
No pseudopotential on this center.
5 17
No pseudopotential on this center.
6 17
No pseudopotential on this center.
7 35 7
F and up
1 213.6143969 -28.00000000 0.00000000
2 41.0585380 -134.92688520 0.00000000
2 8.7086530 -41.92719130 0.00000000
2 2.6074661 -5.93364200 0.00000000
S - F
0 54.1980682 3.00000000 0.00000000
1 32.9053558 27.34306420 0.00000000
2 13.6744890 118.80288470 0.00000000
2 3.0341152 43.43548760 0.00000000
P - F
0 54.2563340 5.00000000 0.00000000
1 26.0095593 25.05042520 0.00000000
2 28.2012995 92.61574630 0.00000000
2 9.4341061 95.82490160 0.00000000
2 2.5321764 26.26849830 0.00000000
D - F
0 87.6328721 3.00000000 0.00000000
1 61.7373377 22.55335570 0.00000000
2 32.4385104 178.12419880 0.00000000
2 8.7537199 76.99241620 0.00000000
2 1.6633189 9.48182700 0.00000000
8 35 7
F and up
1 213.6143969 -28.00000000 0.00000000
2 41.0585380 -134.92688520 0.00000000
2 8.7086530 -41.92719130 0.00000000
2 2.6074661 -5.93364200 0.00000000
S - F
0 54.1980682 3.00000000 0.00000000
1 32.9053558 27.34306420 0.00000000
2 13.6744890 118.80288470 0.00000000
2 3.0341152 43.43548760 0.00000000
P - F
0 54.2563340 5.00000000 0.00000000
1 26.0095593 25.05042520 0.00000000
2 28.2012995 92.61574630 0.00000000
2 9.4341061 95.82490160 0.00000000
2 2.5321764 26.26849830 0.00000000
D - F
0 87.6328721 3.00000000 0.00000000
1 61.7373377 22.55335570 0.00000000
2 32.4385104 178.12419880 0.00000000
2 8.7537199 76.99241620 0.00000000
2 1.6633189 9.48182700 0.00000000
======================================================================================================
AO basis set in the form of general basis input (Overlap normalization):
1 0
S 6 1.00 0.000000000000
0.1398310000D+05 0.1942669947D-02
0.2098750000D+04 0.1485989959D-01
0.4777050000D+03 0.7284939800D-01
0.1343600000D+03 0.2468299932D+00
0.4287090000D+02 0.4872579866D+00
0.1451890000D+02 0.3234959911D+00
SP 6 1.00 0.000000000000
0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02
0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01
0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00
0.6599140000D+01 0.1156350011D+00 0.3304756828D+00
0.2490490000D+01 0.6125950058D+00 0.4491455689D+00
0.9445450000D+00 0.3937990037D+00 0.2657037450D+00
SP 3 1.00 0.000000000000
0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01
0.3975900000D+00 0.1445835873D-02 0.2445330264D+00
0.1600950000D+00 0.1092794439D+01 0.8049340867D+00
SP 1 1.00 0.000000000000
0.5565770000D-01 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.3250000000D+00 0.1000000000D+01
****
2 0
S 6 1.00 0.000000000000
0.1398310000D+05 0.1942669947D-02
0.2098750000D+04 0.1485989959D-01
0.4777050000D+03 0.7284939800D-01
0.1343600000D+03 0.2468299932D+00
0.4287090000D+02 0.4872579866D+00
0.1451890000D+02 0.3234959911D+00
SP 6 1.00 0.000000000000
0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02
0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01
0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00
0.6599140000D+01 0.1156350011D+00 0.3304756828D+00
0.2490490000D+01 0.6125950058D+00 0.4491455689D+00
0.9445450000D+00 0.3937990037D+00 0.2657037450D+00
SP 3 1.00 0.000000000000
0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01
0.3975900000D+00 0.1445835873D-02 0.2445330264D+00
0.1600950000D+00 0.1092794439D+01 0.8049340867D+00
SP 1 1.00 0.000000000000
0.5565770000D-01 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.3250000000D+00 0.1000000000D+01
****
3 0
S 6 1.00 0.000000000000
0.2518010000D+05 0.1832959848D-02
0.3780350000D+04 0.1403419883D-01
0.8604740000D+03 0.6909739426D-01
0.2421450000D+03 0.2374519803D+00
0.7733490000D+02 0.4830339599D+00
0.2624700000D+02 0.3398559718D+00
SP 6 1.00 0.000000000000
0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02
0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01
0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00
0.1378340000D+02 0.4501632776D-01 0.3279510723D+00
0.5452150000D+01 0.5893533634D+00 0.4535271000D+00
0.2225880000D+01 0.4652062868D+00 0.2521540556D+00
SP 3 1.00 0.000000000000
0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
0.1144270000D+01 0.6158925141D-01 0.3235723331D+00
0.4203770000D+00 0.1060184328D+01 0.7435077653D+00
SP 1 1.00 0.000000000000
0.1426570000D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.7500000000D+00 0.1000000000D+01
****
4 0
S 6 1.00 0.000000000000
0.2518010000D+05 0.1832959848D-02
0.3780350000D+04 0.1403419883D-01
0.8604740000D+03 0.6909739426D-01
0.2421450000D+03 0.2374519803D+00
0.7733490000D+02 0.4830339599D+00
0.2624700000D+02 0.3398559718D+00
SP 6 1.00 0.000000000000
0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02
0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01
0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00
0.1378340000D+02 0.4501632776D-01 0.3279510723D+00
0.5452150000D+01 0.5893533634D+00 0.4535271000D+00
0.2225880000D+01 0.4652062868D+00 0.2521540556D+00
SP 3 1.00 0.000000000000
0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
0.1144270000D+01 0.6158925141D-01 0.3235723331D+00
0.4203770000D+00 0.1060184328D+01 0.7435077653D+00
SP 1 1.00 0.000000000000
0.1426570000D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.7500000000D+00 0.1000000000D+01
****
5 0
S 6 1.00 0.000000000000
0.2518010000D+05 0.1832959848D-02
0.3780350000D+04 0.1403419883D-01
0.8604740000D+03 0.6909739426D-01
0.2421450000D+03 0.2374519803D+00
0.7733490000D+02 0.4830339599D+00
0.2624700000D+02 0.3398559718D+00
SP 6 1.00 0.000000000000
0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02
0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01
0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00
0.1378340000D+02 0.4501632776D-01 0.3279510723D+00
0.5452150000D+01 0.5893533634D+00 0.4535271000D+00
0.2225880000D+01 0.4652062868D+00 0.2521540556D+00
SP 3 1.00 0.000000000000
0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
0.1144270000D+01 0.6158925141D-01 0.3235723331D+00
0.4203770000D+00 0.1060184328D+01 0.7435077653D+00
SP 1 1.00 0.000000000000
0.1426570000D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.7500000000D+00 0.1000000000D+01
****
6 0
S 6 1.00 0.000000000000
0.2518010000D+05 0.1832959848D-02
0.3780350000D+04 0.1403419883D-01
0.8604740000D+03 0.6909739426D-01
0.2421450000D+03 0.2374519803D+00
0.7733490000D+02 0.4830339599D+00
0.2624700000D+02 0.3398559718D+00
SP 6 1.00 0.000000000000
0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02
0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01
0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00
0.1378340000D+02 0.4501632776D-01 0.3279510723D+00
0.5452150000D+01 0.5893533634D+00 0.4535271000D+00
0.2225880000D+01 0.4652062868D+00 0.2521540556D+00
SP 3 1.00 0.000000000000
0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
0.1144270000D+01 0.6158925141D-01 0.3235723331D+00
0.4203770000D+00 0.1060184328D+01 0.7435077653D+00
SP 1 1.00 0.000000000000
0.1426570000D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.7500000000D+00 0.1000000000D+01
****
7 0
S 2 1.00 0.000000000000
0.1159000000D+01 -0.3037876889D+01
0.7107000000D+00 0.3370373488D+01
S 1 1.00 0.000000000000
0.1905000000D+00 0.1000000000D+01
P 2 1.00 0.000000000000
0.2691000000D+01 -0.1189799989D+00
0.4446000000D+00 0.1042447090D+01
P 1 1.00 0.000000000000
0.1377000000D+00 0.1000000000D+01
****
8 0
S 2 1.00 0.000000000000
0.1159000000D+01 -0.3037876889D+01
0.7107000000D+00 0.3370373488D+01
S 1 1.00 0.000000000000
0.1905000000D+00 0.1000000000D+01
P 2 1.00 0.000000000000
0.2691000000D+01 -0.1189799989D+00
0.4446000000D+00 0.1042447090D+01
P 1 1.00 0.000000000000
0.1377000000D+00 0.1000000000D+01
****
There are 124 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
124 basis functions, 336 primitive gaussians, 130 cartesian basis functions
54 alpha electrons 54 beta electrons
nuclear repulsion energy 798.0163535601 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= 695 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) = -2352.40708171 A.U. after 12 cycles
Convg = 0.5861D-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 -- -101.58473-101.58471-101.53664-101.53664 -56.17715
Alpha occ. eigenvalues -- -56.17713 -9.51863 -9.51857 -9.46904 -9.46902
Alpha occ. eigenvalues -- -7.27708 -7.27706 -7.27560 -7.27559 -7.27243
Alpha occ. eigenvalues -- -7.27240 -7.22905 -7.22905 -7.22397 -7.22396
Alpha occ. eigenvalues -- -7.22375 -7.22374 -4.26130 -4.26128 -2.81565
Alpha occ. eigenvalues -- -2.81564 -2.81449 -2.81448 -2.81274 -2.81274
Alpha occ. eigenvalues -- -0.89202 -0.87199 -0.82875 -0.82739 -0.78609
Alpha occ. eigenvalues -- -0.78542 -0.50153 -0.49127 -0.44820 -0.42469
Alpha occ. eigenvalues -- -0.42071 -0.40450 -0.39527 -0.39078 -0.38859
Alpha occ. eigenvalues -- -0.37339 -0.35040 -0.34793 -0.34481 -0.34297
Alpha occ. eigenvalues -- -0.33100 -0.32684 -0.32593 -0.32394
Alpha virt. eigenvalues -- -0.08860 -0.07134 -0.04755 0.00049 0.00841
Alpha virt. eigenvalues -- 0.01242 0.02929 0.04344 0.08125 0.12110
Alpha virt. eigenvalues -- 0.12607 0.14562 0.15106 0.16997 0.17787
Alpha virt. eigenvalues -- 0.19116 0.29635 0.32568 0.33795 0.34271
Alpha virt. eigenvalues -- 0.34299 0.36203 0.37097 0.37687 0.39307
Alpha virt. eigenvalues -- 0.42422 0.42583 0.45593 0.47594 0.48166
Alpha virt. eigenvalues -- 0.50021 0.51075 0.51745 0.52835 0.53381
Alpha virt. eigenvalues -- 0.53547 0.54619 0.57840 0.58778 0.59836
Alpha virt. eigenvalues -- 0.60844 0.60892 0.62208 0.62889 0.63552
Alpha virt. eigenvalues -- 0.65480 0.69455 0.75621 0.80713 0.81032
Alpha virt. eigenvalues -- 0.82544 0.84564 0.84763 0.84958 0.85803
Alpha virt. eigenvalues -- 0.85924 0.86266 0.87923 0.92799 0.93199
Alpha virt. eigenvalues -- 0.94839 0.95675 1.02036 1.03375 1.05886
Alpha virt. eigenvalues -- 1.09809 1.21117 1.21308 19.18134 19.30889
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Al 11.236329 -0.030524 0.388724 -0.002857 0.181050 0.181084
2 Al -0.030524 11.236328 -0.002856 0.388728 0.181084 0.181045
3 Cl 0.388724 -0.002856 16.887976 -0.000001 -0.016398 -0.016399
4 Cl -0.002857 0.388728 -0.000001 16.887962 -0.016398 -0.016396
5 Cl 0.181050 0.181084 -0.016398 -0.016398 16.991003 -0.047657
6 Cl 0.181084 0.181045 -0.016399 -0.016396 -0.047657 16.991017
7 Br 0.435446 -0.001851 -0.013509 0.000008 -0.013618 -0.013619
8 Br -0.001849 0.435444 0.000008 -0.013510 -0.013620 -0.013619
7 8
1 Al 0.435446 -0.001849
2 Al -0.001851 0.435444
3 Cl -0.013509 0.000008
4 Cl 0.000008 -0.013510
5 Cl -0.013618 -0.013620
6 Cl -0.013619 -0.013619
7 Br 6.746757 -0.000001
8 Br -0.000001 6.746754
Mulliken atomic charges:
1
1 Al 0.612598
2 Al 0.612602
3 Cl -0.227543
4 Cl -0.227536
5 Cl -0.245445
6 Cl -0.245456
7 Br -0.139612
8 Br -0.139608
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Al 0.612598
2 Al 0.612602
3 Cl -0.227543
4 Cl -0.227536
5 Cl -0.245445
6 Cl -0.245456
7 Br -0.139612
8 Br -0.139608
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 2798.4600
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0003 Z= -0.0001 Tot= 0.0003
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -114.2215 YY= -116.6369 ZZ= -104.7121
XY= -1.4970 XZ= -0.0005 YZ= -0.0003
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.3647 YY= -4.7801 ZZ= 7.1447
XY= -1.4970 XZ= -0.0005 YZ= -0.0003
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0081 YYY= -0.0111 ZZZ= -0.0006 XYY= -0.0047
XXY= -0.0054 XXZ= 0.0000 XZZ= -0.0027 YZZ= -0.0033
YYZ= -0.0001 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3287.6486 YYYY= -1520.4628 ZZZZ= -539.8819 XXXY= -218.6575
XXXZ= 0.0008 YYYX= -243.7355 YYYZ= 0.0004 ZZZX= 0.0022
ZZZY= -0.0005 XXYY= -804.1426 XXZZ= -610.9378 YYZZ= -341.0846
XXYZ= -0.0021 YYXZ= 0.0009 ZZXY= -58.7504
N-N= 7.980163535601D+02 E-N=-7.179244169947D+03 KE= 2.329426528209D+03
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 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 -0.014903214 -0.012390037 0.000001445
2 13 0.014902448 0.012392245 -0.000003949
3 17 -0.000181903 0.022065076 -0.000000676
4 17 0.000187660 -0.022065282 0.000000719
5 17 -0.000000024 -0.000001926 -0.012139400
6 17 -0.000002690 -0.000000784 0.012141827
7 35 -0.005341469 -0.004110347 -0.000000178
8 35 0.005339192 0.004111055 0.000000213
-------------------------------------------------------------------
Cartesian Forces: Max 0.022065282 RMS 0.009377955
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.022017672 RMS 0.007257055
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 0.10915 0.11052 0.11052 0.11827
Eigenvalues --- 0.11830 0.12456 0.12456 0.12581 0.12897
Eigenvalues --- 0.12898 0.13139 0.16616 0.17277 0.18280
Eigenvalues --- 0.20632 0.20632 0.25000
RFO step: Lambda=-1.03837499D-02 EMin= 2.30000047D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.05602503 RMS(Int)= 0.00031179
Iteration 2 RMS(Cart)= 0.00040866 RMS(Int)= 0.00008346
Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008346
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.10114 -0.02202 0.00000 -0.10160 -0.10160 3.99954
R2 4.51547 -0.01184 0.00000 -0.09201 -0.09201 4.42346
R3 4.51531 -0.01184 0.00000 -0.09198 -0.09198 4.42333
R4 4.32726 -0.00674 0.00000 -0.05575 -0.05575 4.27151
R5 4.10113 -0.02202 0.00000 -0.10160 -0.10160 3.99953
R6 4.51531 -0.01184 0.00000 -0.09198 -0.09198 4.42333
R7 4.51553 -0.01184 0.00000 -0.09203 -0.09203 4.42350
R8 4.32725 -0.00674 0.00000 -0.05574 -0.05574 4.27151
A1 1.87777 0.00064 0.00000 0.00789 0.00771 1.88548
A2 1.87781 0.00064 0.00000 0.00789 0.00771 1.88552
A3 2.16044 -0.00132 0.00000 -0.01064 -0.01066 2.14977
A4 1.51126 0.00567 0.00000 0.02378 0.02375 1.53501
A5 1.96305 -0.00165 0.00000 -0.00855 -0.00850 1.95455
A6 1.96309 -0.00165 0.00000 -0.00855 -0.00850 1.95459
A7 1.87783 0.00064 0.00000 0.00789 0.00771 1.88554
A8 1.87779 0.00064 0.00000 0.00789 0.00771 1.88549
A9 2.16044 -0.00132 0.00000 -0.01064 -0.01066 2.14978
A10 1.51125 0.00567 0.00000 0.02379 0.02376 1.53500
A11 1.96308 -0.00165 0.00000 -0.00854 -0.00850 1.95458
A12 1.96303 -0.00165 0.00000 -0.00854 -0.00850 1.95454
A13 1.63035 -0.00567 0.00000 -0.02379 -0.02376 1.60659
A14 1.63033 -0.00567 0.00000 -0.02378 -0.02375 1.60658
D1 -1.87398 -0.00247 0.00000 -0.01605 -0.01619 -1.89018
D2 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00013
D3 1.97137 0.00042 0.00000 -0.00018 -0.00023 1.97114
D4 1.87394 0.00247 0.00000 0.01605 0.01620 1.89014
D5 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013
D6 -1.97133 -0.00042 0.00000 0.00018 0.00023 -1.97110
D7 -1.87425 -0.00247 0.00000 -0.01601 -0.01615 -1.89040
D8 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013
D9 1.97101 0.00042 0.00000 -0.00013 -0.00018 1.97083
D10 1.87430 0.00247 0.00000 0.01600 0.01615 1.89044
D11 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00013
D12 -1.97105 -0.00042 0.00000 0.00013 0.00018 -1.97087
Item Value Threshold Converged?
Maximum Force 0.022018 0.000450 NO
RMS Force 0.007257 0.000300 NO
Maximum Displacement 0.145255 0.001800 NO
RMS Displacement 0.055953 0.001200 NO
Predicted change in Energy=-5.530486D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 1.575756 -0.595346 -0.000039
2 13 0 -1.575824 0.595458 0.000041
3 17 0 1.751815 -2.704475 0.000020
4 17 0 -1.752291 2.704551 -0.000019
5 17 0 0.000008 0.000200 1.625284
6 17 0 0.000042 0.000184 -1.625295
7 35 0 3.358308 0.794565 0.000011
8 35 0 -3.358104 -0.794802 -0.000009
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.369046 0.000000
3 Cl 2.116465 4.686442 0.000000
4 Cl 4.686706 2.116462 6.444867 0.000000
5 Cl 2.340797 2.340726 3.609096 3.609110 0.000000
6 Cl 2.340723 2.340816 3.609091 3.609126 3.250578
7 Br 2.260386 4.938148 3.850208 5.455846 3.814538
8 Br 4.937890 2.260386 5.455100 3.850208 3.814515
6 7 8
6 Cl 0.000000
7 Br 3.814526 0.000000
8 Br 3.814538 6.901904 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 -1.574572 -0.598493 0.000039
2 13 0 1.574628 0.598593 -0.000041
3 17 0 -1.746425 -2.707969 -0.000020
4 17 0 1.746888 2.708033 0.000018
5 17 0 -0.000015 0.000194 -1.625284
6 17 0 -0.000048 0.000178 1.625294
7 35 0 -3.359891 0.787861 -0.000012
8 35 0 3.359676 -0.788110 0.000009
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6207981 0.2183569 0.1831712
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 814.7838029020 Hartrees.
Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4198.
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) = -2352.41433116 A.U. after 11 cycles
Convg = 0.6306D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4198.
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 -0.013232584 -0.006246935 0.000002315
2 13 0.013232408 0.006247826 -0.000004000
3 17 0.000756869 0.007098392 -0.000000393
4 17 -0.000754933 -0.007098312 0.000000432
5 17 0.000001165 -0.000001328 -0.005146686
6 17 -0.000002998 0.000000289 0.005148298
7 35 0.001626051 0.001349203 -0.000000110
8 35 -0.001625979 -0.001349136 0.000000144
-------------------------------------------------------------------
Cartesian Forces: Max 0.013232584 RMS 0.004966954
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.007011044 RMS 0.003091933
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= -7.25D-03 DEPred=-5.53D-03 R= 1.31D+00
SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6352D-01
Trust test= 1.31D+00 RLast= 2.55D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.07577 0.10721 0.11052 0.11829
Eigenvalues --- 0.12576 0.12636 0.12815 0.12815 0.13132
Eigenvalues --- 0.13191 0.13191 0.15884 0.17098 0.18073
Eigenvalues --- 0.19614 0.20632 0.24816
RFO step: Lambda=-1.31543182D-03 EMin= 2.30000034D-03
Quartic linear search produced a step of 0.51080.
Iteration 1 RMS(Cart)= 0.03689295 RMS(Int)= 0.00041454
Iteration 2 RMS(Cart)= 0.00048444 RMS(Int)= 0.00019454
Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00019454
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.99954 -0.00701 -0.05190 -0.00605 -0.05794 3.94159
R2 4.42346 -0.00572 -0.04700 -0.02713 -0.07413 4.34934
R3 4.42333 -0.00572 -0.04698 -0.02710 -0.07408 4.34924
R4 4.27151 0.00211 -0.02848 0.05625 0.02777 4.29928
R5 3.99953 -0.00701 -0.05190 -0.00604 -0.05794 3.94159
R6 4.42333 -0.00572 -0.04698 -0.02710 -0.07408 4.34925
R7 4.42350 -0.00572 -0.04701 -0.02715 -0.07416 4.34935
R8 4.27151 0.00211 -0.02847 0.05625 0.02777 4.29928
A1 1.88548 0.00073 0.00394 0.00881 0.01233 1.89782
A2 1.88552 0.00072 0.00394 0.00881 0.01233 1.89785
A3 2.14977 -0.00119 -0.00545 -0.00905 -0.01453 2.13525
A4 1.53501 0.00382 0.01213 0.01503 0.02708 1.56209
A5 1.95455 -0.00124 -0.00434 -0.00776 -0.01199 1.94256
A6 1.95459 -0.00124 -0.00434 -0.00777 -0.01199 1.94259
A7 1.88554 0.00072 0.00394 0.00880 0.01232 1.89786
A8 1.88549 0.00072 0.00394 0.00881 0.01233 1.89782
A9 2.14978 -0.00119 -0.00545 -0.00905 -0.01453 2.13525
A10 1.53500 0.00383 0.01213 0.01503 0.02708 1.56209
A11 1.95458 -0.00124 -0.00434 -0.00777 -0.01199 1.94259
A12 1.95454 -0.00124 -0.00434 -0.00776 -0.01198 1.94255
A13 1.60659 -0.00383 -0.01213 -0.01503 -0.02708 1.57951
A14 1.60658 -0.00382 -0.01213 -0.01503 -0.02708 1.57950
D1 -1.89018 -0.00208 -0.00827 -0.01489 -0.02350 -1.91368
D2 0.00013 0.00000 -0.00001 -0.00002 -0.00003 0.00009
D3 1.97114 0.00011 -0.00012 -0.00313 -0.00336 1.96778
D4 1.89014 0.00208 0.00827 0.01490 0.02351 1.91365
D5 -0.00013 0.00000 0.00001 0.00002 0.00003 -0.00009
D6 -1.97110 -0.00011 0.00012 0.00312 0.00335 -1.96775
D7 -1.89040 -0.00208 -0.00825 -0.01486 -0.02344 -1.91384
D8 -0.00013 0.00000 0.00001 0.00002 0.00003 -0.00009
D9 1.97083 0.00011 -0.00009 -0.00307 -0.00328 1.96755
D10 1.89044 0.00208 0.00825 0.01485 0.02343 1.91388
D11 0.00013 0.00000 -0.00001 -0.00002 -0.00003 0.00009
D12 -1.97087 -0.00011 0.00009 0.00308 0.00329 -1.96758
Item Value Threshold Converged?
Maximum Force 0.007011 0.000450 NO
RMS Force 0.003092 0.000300 NO
Maximum Displacement 0.101347 0.001800 NO
RMS Displacement 0.036852 0.001200 NO
Predicted change in Energy=-1.874417D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 1.522125 -0.595474 -0.000029
2 13 0 -1.522196 0.595580 0.000028
3 17 0 1.722854 -2.671594 0.000018
4 17 0 -1.723220 2.671670 -0.000020
5 17 0 0.000000 0.000158 1.620336
6 17 0 0.000013 0.000149 -1.620338
7 35 0 3.318255 0.800923 0.000010
8 35 0 -3.318122 -0.801077 -0.000011
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.269021 0.000000
3 Cl 2.085802 4.604864 0.000000
4 Cl 4.605050 2.085800 6.358136 0.000000
5 Cl 2.301570 2.301522 3.568181 3.568195 0.000000
6 Cl 2.301520 2.301575 3.568186 3.568191 3.240675
7 Br 2.275083 4.844804 3.821476 5.377375 3.778557
8 Br 4.844612 2.275083 5.376828 3.821476 3.778550
6 7 8
6 Cl 0.000000
7 Br 3.778557 0.000000
8 Br 3.778551 6.826998 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 -1.516476 -0.609767 0.000028
2 13 0 1.516518 0.609843 -0.000029
3 17 0 -1.697685 -2.687683 -0.000019
4 17 0 1.698023 2.687731 0.000019
5 17 0 -0.000015 0.000143 -1.620337
6 17 0 -0.000028 0.000133 1.620338
7 35 0 -3.325649 0.769688 -0.000011
8 35 0 3.325490 -0.769874 0.000011
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6304734 0.2240396 0.1878661
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 825.2744324587 Hartrees.
Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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) = -2352.41607928 A.U. after 11 cycles
Convg = 0.6753D-08 -V/T = 2.0096
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 -0.002521143 0.002331075 0.000002651
2 13 0.002522162 -0.002331339 -0.000002984
3 17 0.001316556 -0.002898344 -0.000000282
4 17 -0.001316687 0.002898620 0.000000310
5 17 0.000001442 -0.000000735 0.000697692
6 17 -0.000001900 0.000000496 -0.000697412
7 35 -0.000523671 -0.000303704 -0.000000286
8 35 0.000523240 0.000303931 0.000000311
-------------------------------------------------------------------
Cartesian Forces: Max 0.002898620 RMS 0.001377826
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.003010907 RMS 0.001082024
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= -1.75D-03 DEPred=-1.87D-03 R= 9.33D-01
SS= 1.41D+00 RLast= 1.92D-01 DXNew= 8.4853D-01 5.7717D-01
Trust test= 9.33D-01 RLast= 1.92D-01 DXMaxT set to 5.77D-01
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.07154 0.11052 0.11077 0.11829
Eigenvalues --- 0.12523 0.12692 0.13108 0.13250 0.13250
Eigenvalues --- 0.13508 0.13508 0.15472 0.16865 0.17848
Eigenvalues --- 0.20632 0.22363 0.25328
RFO step: Lambda=-2.39242568D-04 EMin= 2.30000018D-03
Quartic linear search produced a step of 0.01553.
Iteration 1 RMS(Cart)= 0.01109640 RMS(Int)= 0.00005657
Iteration 2 RMS(Cart)= 0.00004741 RMS(Int)= 0.00003378
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003378
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.94159 0.00301 -0.00090 0.01049 0.00959 3.95119
R2 4.34934 -0.00021 -0.00115 -0.00591 -0.00706 4.34228
R3 4.34924 -0.00021 -0.00115 -0.00588 -0.00703 4.34221
R4 4.29928 -0.00060 0.00043 -0.00660 -0.00616 4.29312
R5 3.94159 0.00301 -0.00090 0.01049 0.00959 3.95118
R6 4.34925 -0.00021 -0.00115 -0.00588 -0.00703 4.34221
R7 4.34935 -0.00021 -0.00115 -0.00591 -0.00706 4.34228
R8 4.29928 -0.00060 0.00043 -0.00659 -0.00616 4.29312
A1 1.89782 0.00076 0.00019 0.00798 0.00811 1.90592
A2 1.89785 0.00076 0.00019 0.00798 0.00810 1.90595
A3 2.13525 -0.00089 -0.00023 -0.00664 -0.00686 2.12838
A4 1.56209 0.00135 0.00042 0.00749 0.00789 1.56998
A5 1.94256 -0.00065 -0.00019 -0.00614 -0.00631 1.93626
A6 1.94259 -0.00065 -0.00019 -0.00615 -0.00631 1.93628
A7 1.89786 0.00076 0.00019 0.00797 0.00810 1.90595
A8 1.89782 0.00076 0.00019 0.00798 0.00810 1.90592
A9 2.13525 -0.00089 -0.00023 -0.00665 -0.00687 2.12839
A10 1.56209 0.00135 0.00042 0.00749 0.00789 1.56998
A11 1.94259 -0.00065 -0.00019 -0.00615 -0.00631 1.93628
A12 1.94255 -0.00065 -0.00019 -0.00614 -0.00631 1.93625
A13 1.57951 -0.00135 -0.00042 -0.00749 -0.00789 1.57161
A14 1.57950 -0.00135 -0.00042 -0.00749 -0.00789 1.57161
D1 -1.91368 -0.00138 -0.00037 -0.01213 -0.01255 -1.92623
D2 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000
D3 1.96778 -0.00024 -0.00005 -0.00456 -0.00463 1.96315
D4 1.91365 0.00138 0.00037 0.01213 0.01256 1.92621
D5 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000
D6 -1.96775 0.00024 0.00005 0.00456 0.00462 -1.96313
D7 -1.91384 -0.00138 -0.00036 -0.01195 -0.01238 -1.92622
D8 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000
D9 1.96755 -0.00024 -0.00005 -0.00437 -0.00444 1.96311
D10 1.91388 0.00138 0.00036 0.01195 0.01237 1.92625
D11 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000
D12 -1.96758 0.00024 0.00005 0.00438 0.00444 -1.96314
Item Value Threshold Converged?
Maximum Force 0.003011 0.000450 NO
RMS Force 0.001082 0.000300 NO
Maximum Displacement 0.032556 0.001800 NO
RMS Displacement 0.011088 0.001200 NO
Predicted change in Energy=-1.213471D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 1.510654 -0.599918 -0.000021
2 13 0 -1.510727 0.600007 0.000020
3 17 0 1.730891 -2.679164 0.000016
4 17 0 -1.730988 2.679250 -0.000018
5 17 0 -0.000038 0.000053 1.624138
6 17 0 -0.000030 0.000045 -1.624140
7 35 0 3.301027 0.798559 0.000008
8 35 0 -3.301080 -0.798496 -0.000010
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.250932 0.000000
3 Cl 2.090878 4.610970 0.000000
4 Cl 4.610985 2.090877 6.379436 0.000000
5 Cl 2.297836 2.297800 3.579398 3.579409 0.000000
6 Cl 2.297799 2.297837 3.579403 3.579403 3.248278
7 Br 2.271821 4.815849 3.815742 5.371980 3.764630
8 Br 4.815830 2.271822 5.371931 3.815744 3.764628
6 7 8
6 Cl 0.000000
7 Br 3.764632 0.000000
8 Br 3.764625 6.792526 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 -1.507527 -0.607857 0.000021
2 13 0 1.507531 0.607867 -0.000021
3 17 0 -1.716875 -2.688228 -0.000017
4 17 0 1.716904 2.688235 0.000017
5 17 0 0.000003 0.000013 -1.624139
6 17 0 -0.000005 0.000005 1.624139
7 35 0 -3.305196 0.781228 -0.000009
8 35 0 3.305181 -0.781243 0.000009
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6275697 0.2257769 0.1889459
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 825.2077242944 Hartrees.
Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229.
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) = -2352.41624511 A.U. after 10 cycles
Convg = 0.5799D-08 -V/T = 2.0096
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229.
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 -0.001370898 0.000145175 0.000002120
2 13 0.001370965 -0.000145981 -0.000002163
3 17 0.000680224 -0.001163943 -0.000000286
4 17 -0.000680143 0.001164140 0.000000298
5 17 0.000001096 -0.000000211 0.000622467
6 17 -0.000001210 0.000000623 -0.000622447
7 35 0.000367996 0.000322226 -0.000000243
8 35 -0.000368031 -0.000322028 0.000000254
-------------------------------------------------------------------
Cartesian Forces: Max 0.001370965 RMS 0.000601730
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001227797 RMS 0.000489405
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= -1.66D-04 DEPred=-1.21D-04 R= 1.37D+00
SS= 1.41D+00 RLast= 4.39D-02 DXNew= 9.7068D-01 1.3172D-01
Trust test= 1.37D+00 RLast= 4.39D-02 DXMaxT set to 5.77D-01
ITU= 1 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.05410 0.10414 0.11052 0.11829
Eigenvalues --- 0.12703 0.13094 0.13403 0.13403 0.13582
Eigenvalues --- 0.13582 0.14225 0.14596 0.16789 0.17772
Eigenvalues --- 0.19566 0.20632 0.24250
RFO step: Lambda=-3.41093368D-05 EMin= 2.30000130D-03
Quartic linear search produced a step of 0.64172.
Iteration 1 RMS(Cart)= 0.00854958 RMS(Int)= 0.00005641
Iteration 2 RMS(Cart)= 0.00003509 RMS(Int)= 0.00004437
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004437
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.95119 0.00123 0.00616 0.00089 0.00705 3.95823
R2 4.34228 0.00020 -0.00453 0.00281 -0.00172 4.34056
R3 4.34221 0.00021 -0.00451 0.00282 -0.00169 4.34052
R4 4.29312 0.00049 -0.00396 0.00831 0.00436 4.29748
R5 3.95118 0.00123 0.00616 0.00089 0.00705 3.95823
R6 4.34221 0.00021 -0.00451 0.00282 -0.00169 4.34052
R7 4.34228 0.00020 -0.00453 0.00281 -0.00173 4.34056
R8 4.29312 0.00049 -0.00395 0.00831 0.00436 4.29748
A1 1.90592 0.00045 0.00520 0.00289 0.00800 1.91392
A2 1.90595 0.00045 0.00520 0.00288 0.00799 1.91394
A3 2.12838 -0.00050 -0.00441 -0.00206 -0.00645 2.12193
A4 1.56998 0.00045 0.00506 0.00045 0.00549 1.57547
A5 1.93626 -0.00028 -0.00405 -0.00166 -0.00569 1.93057
A6 1.93628 -0.00028 -0.00405 -0.00167 -0.00570 1.93058
A7 1.90595 0.00045 0.00519 0.00288 0.00798 1.91394
A8 1.90592 0.00045 0.00520 0.00289 0.00800 1.91392
A9 2.12839 -0.00050 -0.00441 -0.00206 -0.00645 2.12193
A10 1.56998 0.00045 0.00507 0.00045 0.00549 1.57547
A11 1.93628 -0.00028 -0.00405 -0.00166 -0.00569 1.93058
A12 1.93625 -0.00028 -0.00405 -0.00166 -0.00568 1.93057
A13 1.57161 -0.00045 -0.00506 -0.00045 -0.00549 1.56612
A14 1.57161 -0.00045 -0.00506 -0.00045 -0.00549 1.56612
D1 -1.92623 -0.00070 -0.00806 -0.00363 -0.01177 -1.93801
D2 0.00000 0.00000 -0.00006 -0.00002 -0.00008 -0.00007
D3 1.96315 -0.00016 -0.00297 -0.00190 -0.00488 1.95827
D4 1.92621 0.00070 0.00806 0.00364 0.01178 1.93799
D5 0.00000 0.00000 0.00006 0.00002 0.00008 0.00007
D6 -1.96313 0.00016 0.00296 0.00189 0.00487 -1.95826
D7 -1.92622 -0.00070 -0.00794 -0.00360 -0.01163 -1.93785
D8 0.00000 0.00000 0.00006 0.00002 0.00008 0.00007
D9 1.96311 -0.00016 -0.00285 -0.00185 -0.00471 1.95840
D10 1.92625 0.00070 0.00794 0.00359 0.01162 1.93786
D11 0.00000 0.00000 -0.00006 -0.00002 -0.00008 -0.00007
D12 -1.96314 0.00016 0.00285 0.00186 0.00472 -1.95842
Item Value Threshold Converged?
Maximum Force 0.001228 0.000450 NO
RMS Force 0.000489 0.000300 NO
Maximum Displacement 0.018378 0.001800 NO
RMS Displacement 0.008541 0.001200 NO
Predicted change in Energy=-4.556093D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 1.502707 -0.606042 -0.000011
2 13 0 -1.502782 0.606113 0.000009
3 17 0 1.740616 -2.687093 0.000013
4 17 0 -1.740482 2.687189 -0.000015
5 17 0 -0.000071 -0.000036 1.627956
6 17 0 -0.000066 -0.000044 -1.627957
7 35 0 3.292307 0.797165 0.000006
8 35 0 -3.292521 -0.796917 -0.000008
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.240723 0.000000
3 Cl 2.094606 4.622212 0.000000
4 Cl 4.622082 2.094606 6.403198 0.000000
5 Cl 2.296924 2.296904 3.591721 3.591726 0.000000
6 Cl 2.296904 2.296924 3.591725 3.591722 3.255913
7 Br 2.274128 4.798894 3.814158 5.375980 3.758391
8 Br 4.799025 2.274128 5.376358 3.814159 3.758392
6 7 8
6 Cl 0.000000
7 Br 3.758394 0.000000
8 Br 3.758389 6.775031 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 -1.501790 -0.608501 0.000010
2 13 0 1.501761 0.608452 -0.000010
3 17 0 -1.736375 -2.689929 -0.000014
4 17 0 1.736138 2.689904 0.000014
5 17 0 0.000019 -0.000097 -1.627957
6 17 0 0.000014 -0.000104 1.627956
7 35 0 -3.293627 0.791847 -0.000007
8 35 0 3.293737 -0.791719 0.000007
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6243629 0.2265205 0.1892962
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 824.4107605439 Hartrees.
Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231.
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) = -2352.41629445 A.U. after 8 cycles
Convg = 0.2824D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231.
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 0.000136349 -0.000565174 0.000001251
2 13 -0.000136571 0.000564427 -0.000001162
3 17 0.000106022 0.000184977 -0.000000198
4 17 -0.000106113 -0.000184954 0.000000195
5 17 0.000000737 0.000000151 0.000118166
6 17 -0.000000420 0.000000568 -0.000118249
7 35 0.000057756 0.000053409 -0.000000163
8 35 -0.000057759 -0.000053404 0.000000161
-------------------------------------------------------------------
Cartesian Forces: Max 0.000565174 RMS 0.000183314
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000194566 RMS 0.000130117
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= -4.93D-05 DEPred=-4.56D-05 R= 1.08D+00
SS= 1.41D+00 RLast= 3.71D-02 DXNew= 9.7068D-01 1.1133D-01
Trust test= 1.08D+00 RLast= 3.71D-02 DXMaxT set to 5.77D-01
ITU= 1 1 1 1 0
Eigenvalues --- 0.00230 0.04747 0.09699 0.11052 0.11829
Eigenvalues --- 0.12708 0.13082 0.13525 0.13525 0.13625
Eigenvalues --- 0.13625 0.13676 0.14742 0.16724 0.17720
Eigenvalues --- 0.20425 0.20632 0.25881
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4
RFO step: Lambda=-1.48422867D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.07929 -0.07929
Iteration 1 RMS(Cart)= 0.00182508 RMS(Int)= 0.00000236
Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000212
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 3.95823 -0.00017 0.00056 -0.00087 -0.00031 3.95793
R2 4.34056 0.00018 -0.00014 0.00158 0.00145 4.34200
R3 4.34052 0.00018 -0.00013 0.00159 0.00146 4.34198
R4 4.29748 0.00008 0.00035 0.00023 0.00058 4.29806
R5 3.95823 -0.00017 0.00056 -0.00087 -0.00031 3.95793
R6 4.34052 0.00018 -0.00013 0.00159 0.00146 4.34198
R7 4.34056 0.00018 -0.00014 0.00158 0.00145 4.34200
R8 4.29748 0.00008 0.00035 0.00023 0.00058 4.29806
A1 1.91392 0.00016 0.00063 0.00104 0.00167 1.91559
A2 1.91394 0.00016 0.00063 0.00104 0.00167 1.91560
A3 2.12193 -0.00012 -0.00051 -0.00041 -0.00092 2.12101
A4 1.57547 -0.00019 0.00044 -0.00089 -0.00045 1.57502
A5 1.93057 -0.00001 -0.00045 -0.00044 -0.00089 1.92968
A6 1.93058 -0.00001 -0.00045 -0.00044 -0.00089 1.92969
A7 1.91394 0.00016 0.00063 0.00104 0.00166 1.91560
A8 1.91392 0.00016 0.00063 0.00104 0.00167 1.91559
A9 2.12193 -0.00012 -0.00051 -0.00041 -0.00092 2.12101
A10 1.57547 -0.00019 0.00044 -0.00089 -0.00045 1.57502
A11 1.93058 -0.00001 -0.00045 -0.00044 -0.00089 1.92969
A12 1.93057 -0.00001 -0.00045 -0.00043 -0.00088 1.92968
A13 1.56612 0.00019 -0.00044 0.00089 0.00045 1.56657
A14 1.56612 0.00019 -0.00044 0.00089 0.00045 1.56657
D1 -1.93801 -0.00012 -0.00093 -0.00085 -0.00178 -1.93979
D2 -0.00007 0.00000 -0.00001 0.00007 0.00007 0.00000
D3 1.95827 -0.00009 -0.00039 -0.00083 -0.00122 1.95706
D4 1.93799 0.00012 0.00093 0.00085 0.00179 1.93978
D5 0.00007 0.00000 0.00001 -0.00007 -0.00007 0.00000
D6 -1.95826 0.00009 0.00039 0.00083 0.00121 -1.95705
D7 -1.93785 -0.00012 -0.00092 -0.00099 -0.00192 -1.93977
D8 0.00007 0.00000 0.00001 -0.00007 -0.00007 0.00000
D9 1.95840 -0.00009 -0.00037 -0.00097 -0.00135 1.95706
D10 1.93786 0.00012 0.00092 0.00099 0.00191 1.93978
D11 -0.00007 0.00000 -0.00001 0.00007 0.00007 0.00000
D12 -1.95842 0.00009 0.00037 0.00098 0.00135 -1.95707
Item Value Threshold Converged?
Maximum Force 0.000195 0.000450 YES
RMS Force 0.000130 0.000300 YES
Maximum Displacement 0.005905 0.001800 NO
RMS Displacement 0.001824 0.001200 NO
Predicted change in Energy=-2.132080D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 1.502917 -0.607947 -0.000007
2 13 0 -1.502990 0.608030 0.000005
3 17 0 1.743549 -2.688522 0.000012
4 17 0 -1.743607 2.688607 -0.000013
5 17 0 -0.000042 0.000040 1.628135
6 17 0 -0.000036 0.000032 -1.628136
7 35 0 3.292198 0.796160 0.000005
8 35 0 -3.292280 -0.796065 -0.000006
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.242541 0.000000
3 Cl 2.094444 4.626799 0.000000
4 Cl 4.626789 2.094444 6.408882 0.000000
5 Cl 2.297689 2.297675 3.594337 3.594339 0.000000
6 Cl 2.297675 2.297689 3.594340 3.594336 3.256270
7 Br 2.274433 4.798876 3.813309 5.379654 3.758118
8 Br 4.798885 2.274433 5.379681 3.813309 3.758120
6 7 8
6 Cl 0.000000
7 Br 3.758120 0.000000
8 Br 3.758118 6.774255 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 -1.502632 -0.608786 0.000006
2 13 0 1.502630 0.608782 -0.000006
3 17 0 -1.742163 -2.689488 -0.000013
4 17 0 1.742146 2.689486 0.000013
5 17 0 0.000004 -0.000003 -1.628135
6 17 0 -0.000001 -0.000011 1.628135
7 35 0 -3.292656 0.794374 -0.000006
8 35 0 3.292664 -0.794366 0.000006
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6239454 0.2264640 0.1892241
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 824.1269017797 Hartrees.
Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231.
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) = -2352.41629742 A.U. after 6 cycles
Convg = 0.9145D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231.
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 0.000091171 -0.000350290 0.000000880
2 13 -0.000091228 0.000350216 -0.000000839
3 17 0.000032235 0.000175375 -0.000000137
4 17 -0.000032276 -0.000175347 0.000000134
5 17 0.000000460 -0.000000150 -0.000039567
6 17 -0.000000388 0.000000158 0.000039531
7 35 0.000016108 0.000018734 -0.000000114
8 35 -0.000016083 -0.000018695 0.000000111
-------------------------------------------------------------------
Cartesian Forces: Max 0.000350290 RMS 0.000117247
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000172244 RMS 0.000080382
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= -2.97D-06 DEPred=-2.13D-06 R= 1.39D+00
SS= 1.41D+00 RLast= 6.81D-03 DXNew= 9.7068D-01 2.0435D-02
Trust test= 1.39D+00 RLast= 6.81D-03 DXMaxT set to 5.77D-01
ITU= 1 1 1 1 1 0
Eigenvalues --- 0.00230 0.03797 0.08045 0.11052 0.11829
Eigenvalues --- 0.12706 0.13082 0.13529 0.13529 0.13613
Eigenvalues --- 0.13613 0.13666 0.15228 0.16727 0.17718
Eigenvalues --- 0.20632 0.20727 0.22116
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4
RFO step: Lambda=-6.55734877D-07.
DidBck=F Rises=F RFO-DIIS coefs: 2.01706 -1.08273 0.06567
Iteration 1 RMS(Cart)= 0.00169329 RMS(Int)= 0.00000216
Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000197
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 3.95793 -0.00017 -0.00077 -0.00043 -0.00121 3.95672
R2 4.34200 0.00005 0.00158 -0.00071 0.00087 4.34287
R3 4.34198 0.00005 0.00159 -0.00071 0.00088 4.34286
R4 4.29806 0.00003 0.00030 0.00011 0.00041 4.29847
R5 3.95793 -0.00017 -0.00077 -0.00043 -0.00121 3.95672
R6 4.34198 0.00005 0.00159 -0.00071 0.00088 4.34286
R7 4.34200 0.00005 0.00158 -0.00071 0.00087 4.34287
R8 4.29806 0.00003 0.00030 0.00011 0.00041 4.29847
A1 1.91559 0.00008 0.00117 0.00039 0.00157 1.91716
A2 1.91560 0.00008 0.00117 0.00039 0.00157 1.91717
A3 2.12101 -0.00005 -0.00051 -0.00012 -0.00063 2.12038
A4 1.57502 -0.00016 -0.00082 -0.00024 -0.00106 1.57397
A5 1.92968 0.00001 -0.00053 -0.00022 -0.00075 1.92893
A6 1.92969 0.00001 -0.00053 -0.00023 -0.00076 1.92893
A7 1.91560 0.00008 0.00117 0.00039 0.00157 1.91717
A8 1.91559 0.00008 0.00117 0.00040 0.00157 1.91716
A9 2.12101 -0.00005 -0.00051 -0.00012 -0.00063 2.12038
A10 1.57502 -0.00016 -0.00082 -0.00024 -0.00106 1.57397
A11 1.92969 0.00001 -0.00053 -0.00023 -0.00076 1.92893
A12 1.92968 0.00001 -0.00053 -0.00023 -0.00075 1.92893
A13 1.56657 0.00016 0.00082 0.00024 0.00106 1.56763
A14 1.56657 0.00016 0.00082 0.00024 0.00106 1.56763
D1 -1.93979 -0.00004 -0.00104 -0.00045 -0.00148 -1.94127
D2 0.00000 0.00000 0.00007 -0.00006 0.00001 0.00001
D3 1.95706 -0.00006 -0.00092 -0.00044 -0.00136 1.95570
D4 1.93978 0.00004 0.00104 0.00045 0.00149 1.94127
D5 0.00000 0.00000 -0.00007 0.00006 -0.00001 -0.00001
D6 -1.95705 0.00006 0.00092 0.00044 0.00135 -1.95570
D7 -1.93977 -0.00004 -0.00119 -0.00033 -0.00151 -1.94128
D8 0.00000 0.00000 -0.00007 0.00006 -0.00001 -0.00001
D9 1.95706 -0.00006 -0.00106 -0.00031 -0.00137 1.95568
D10 1.93978 0.00004 0.00118 0.00033 0.00151 1.94129
D11 0.00000 0.00000 0.00007 -0.00006 0.00001 0.00001
D12 -1.95707 0.00006 0.00106 0.00032 0.00138 -1.95569
Item Value Threshold Converged?
Maximum Force 0.000172 0.000450 YES
RMS Force 0.000080 0.000300 YES
Maximum Displacement 0.005223 0.001800 NO
RMS Displacement 0.001693 0.001200 NO
Predicted change in Energy=-1.127825D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 1.503420 -0.609865 -0.000001
2 13 0 -1.503493 0.609950 0.000000
3 17 0 1.746279 -2.689537 0.000010
4 17 0 -1.746371 2.689620 -0.000012
5 17 0 -0.000036 0.000053 1.627607
6 17 0 -0.000031 0.000045 -1.627609
7 35 0 3.292207 0.795223 0.000003
8 35 0 -3.292267 -0.795155 -0.000005
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.244915 0.000000
3 Cl 2.093804 4.631159 0.000000
4 Cl 4.631170 2.093804 6.413574 0.000000
5 Cl 2.298149 2.298143 3.596190 3.596191 0.000000
6 Cl 2.298143 2.298149 3.596192 3.596190 3.255216
7 Br 2.274650 4.799277 3.812276 5.382936 3.757693
8 Br 4.799265 2.274650 5.382902 3.812276 3.757694
6 7 8
6 Cl 0.000000
7 Br 3.757694 0.000000
8 Br 3.757693 6.773818 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 -1.503728 -0.609231 0.000001
2 13 0 1.503731 0.609236 -0.000001
3 17 0 -1.747520 -2.688794 -0.000011
4 17 0 1.747541 2.688796 0.000011
5 17 0 0.000001 0.000013 -1.627608
6 17 0 -0.000004 0.000005 1.627608
7 35 0 -3.291885 0.796659 -0.000004
8 35 0 3.291875 -0.796670 0.000004
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6237753 0.2264067 0.1891514
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 823.9590786496 Hartrees.
Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231.
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) = -2352.41629858 A.U. after 7 cycles
Convg = 0.4979D-08 -V/T = 2.0097
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231.
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 0.000012538 -0.000014015 0.000000392
2 13 -0.000012470 0.000014153 -0.000000395
3 17 -0.000005672 0.000006994 -0.000000060
4 17 0.000005669 -0.000007026 0.000000059
5 17 0.000000186 -0.000000114 -0.000049805
6 17 -0.000000215 0.000000032 0.000049809
7 35 -0.000002639 -0.000004749 -0.000000050
8 35 0.000002602 0.000004724 0.000000050
-------------------------------------------------------------------
Cartesian Forces: Max 0.000049809 RMS 0.000015669
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000039438 RMS 0.000015447
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= -1.16D-06 DEPred=-1.13D-06 R= 1.03D+00
SS= 1.41D+00 RLast= 6.34D-03 DXNew= 9.7068D-01 1.9011D-02
Trust test= 1.03D+00 RLast= 6.34D-03 DXMaxT set to 5.77D-01
ITU= 1 1 1 1 1 1 0
Eigenvalues --- 0.00230 0.03774 0.08011 0.11052 0.11829
Eigenvalues --- 0.12704 0.13084 0.13523 0.13523 0.13593
Eigenvalues --- 0.13593 0.13652 0.14765 0.16736 0.17719
Eigenvalues --- 0.17779 0.20632 0.21253
En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4
RFO step: Lambda=-1.97978417D-08.
DidBck=F Rises=F RFO-DIIS coefs: 1.22097 -0.39412 0.17156 0.00159
Iteration 1 RMS(Cart)= 0.00016832 RMS(Int)= 0.00000014
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 3.95672 -0.00001 -0.00023 0.00014 -0.00009 3.95663
R2 4.34287 -0.00001 -0.00006 -0.00001 -0.00007 4.34280
R3 4.34286 -0.00001 -0.00005 -0.00001 -0.00007 4.34279
R4 4.29847 0.00000 -0.00002 0.00000 -0.00002 4.29845
R5 3.95672 -0.00001 -0.00023 0.00014 -0.00009 3.95663
R6 4.34286 -0.00001 -0.00005 -0.00001 -0.00007 4.34279
R7 4.34287 -0.00001 -0.00006 -0.00001 -0.00007 4.34280
R8 4.29847 0.00000 -0.00002 0.00000 -0.00002 4.29845
A1 1.91716 0.00001 0.00005 0.00001 0.00005 1.91721
A2 1.91717 0.00001 0.00004 0.00001 0.00005 1.91722
A3 2.12038 0.00000 0.00003 0.00003 0.00006 2.12044
A4 1.57397 -0.00004 -0.00016 -0.00011 -0.00027 1.57369
A5 1.92893 0.00001 0.00000 0.00002 0.00001 1.92894
A6 1.92893 0.00001 0.00000 0.00002 0.00001 1.92894
A7 1.91717 0.00001 0.00005 0.00001 0.00005 1.91722
A8 1.91716 0.00001 0.00005 0.00001 0.00005 1.91721
A9 2.12038 0.00000 0.00003 0.00003 0.00006 2.12044
A10 1.57397 -0.00004 -0.00016 -0.00011 -0.00027 1.57369
A11 1.92893 0.00001 0.00000 0.00002 0.00001 1.92894
A12 1.92893 0.00001 0.00000 0.00002 0.00001 1.92894
A13 1.56763 0.00004 0.00016 0.00011 0.00027 1.56790
A14 1.56763 0.00004 0.00016 0.00011 0.00027 1.56790
D1 -1.94127 0.00001 0.00000 0.00004 0.00004 -1.94124
D2 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000
D3 1.95570 -0.00001 -0.00008 -0.00002 -0.00010 1.95560
D4 1.94127 -0.00001 0.00000 -0.00004 -0.00004 1.94123
D5 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000
D6 -1.95570 0.00001 0.00008 0.00002 0.00010 -1.95559
D7 -1.94128 0.00001 0.00002 0.00003 0.00005 -1.94123
D8 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000
D9 1.95568 -0.00001 -0.00006 -0.00003 -0.00009 1.95559
D10 1.94129 -0.00001 -0.00002 -0.00003 -0.00005 1.94124
D11 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000
D12 -1.95569 0.00001 0.00006 0.00003 0.00009 -1.95560
Item Value Threshold Converged?
Maximum Force 0.000039 0.000450 YES
RMS Force 0.000015 0.000300 YES
Maximum Displacement 0.000467 0.001800 YES
RMS Displacement 0.000168 0.001200 YES
Predicted change in Energy=-2.435676D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,3) 2.0938 -DE/DX = 0.0 !
! R2 R(1,5) 2.2981 -DE/DX = 0.0 !
! R3 R(1,6) 2.2981 -DE/DX = 0.0 !
! R4 R(1,7) 2.2747 -DE/DX = 0.0 !
! R5 R(2,4) 2.0938 -DE/DX = 0.0 !
! R6 R(2,5) 2.2981 -DE/DX = 0.0 !
! R7 R(2,6) 2.2981 -DE/DX = 0.0 !
! R8 R(2,8) 2.2746 -DE/DX = 0.0 !
! A1 A(3,1,5) 109.8453 -DE/DX = 0.0 !
! A2 A(3,1,6) 109.8456 -DE/DX = 0.0 !
! A3 A(3,1,7) 121.4888 -DE/DX = 0.0 !
! A4 A(5,1,6) 90.1816 -DE/DX = 0.0 !
! A5 A(5,1,7) 110.5194 -DE/DX = 0.0 !
! A6 A(6,1,7) 110.5197 -DE/DX = 0.0 !
! A7 A(4,2,5) 109.8455 -DE/DX = 0.0 !
! A8 A(4,2,6) 109.8452 -DE/DX = 0.0 !
! A9 A(4,2,8) 121.4889 -DE/DX = 0.0 !
! A10 A(5,2,6) 90.1816 -DE/DX = 0.0 !
! A11 A(5,2,8) 110.5197 -DE/DX = 0.0 !
! A12 A(6,2,8) 110.5195 -DE/DX = 0.0 !
! A13 A(1,5,2) 89.8184 -DE/DX = 0.0 !
! A14 A(1,6,2) 89.8184 -DE/DX = 0.0 !
! D1 D(3,1,5,2) -111.2267 -DE/DX = 0.0 !
! D2 D(6,1,5,2) 0.0004 -DE/DX = 0.0 !
! D3 D(7,1,5,2) 112.0534 -DE/DX = 0.0 !
! D4 D(3,1,6,2) 111.2264 -DE/DX = 0.0 !
! D5 D(5,1,6,2) -0.0004 -DE/DX = 0.0 !
! D6 D(7,1,6,2) -112.0532 -DE/DX = 0.0 !
! D7 D(4,2,5,1) -111.2272 -DE/DX = 0.0 !
! D8 D(6,2,5,1) -0.0004 -DE/DX = 0.0 !
! D9 D(8,2,5,1) 112.0524 -DE/DX = 0.0 !
! D10 D(4,2,6,1) 111.2275 -DE/DX = 0.0 !
! D11 D(5,2,6,1) 0.0004 -DE/DX = 0.0 !
! D12 D(8,2,6,1) -112.0527 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 1.503420 -0.609865 -0.000001
2 13 0 -1.503493 0.609950 0.000000
3 17 0 1.746279 -2.689537 0.000010
4 17 0 -1.746371 2.689620 -0.000012
5 17 0 -0.000036 0.000053 1.627607
6 17 0 -0.000031 0.000045 -1.627609
7 35 0 3.292207 0.795223 0.000003
8 35 0 -3.292267 -0.795155 -0.000005
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.244915 0.000000
3 Cl 2.093804 4.631159 0.000000
4 Cl 4.631170 2.093804 6.413574 0.000000
5 Cl 2.298149 2.298143 3.596190 3.596191 0.000000
6 Cl 2.298143 2.298149 3.596192 3.596190 3.255216
7 Br 2.274650 4.799277 3.812276 5.382936 3.757693
8 Br 4.799265 2.274650 5.382902 3.812276 3.757694
6 7 8
6 Cl 0.000000
7 Br 3.757694 0.000000
8 Br 3.757693 6.773818 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 -1.503728 -0.609231 0.000001
2 13 0 1.503731 0.609236 -0.000001
3 17 0 -1.747520 -2.688794 -0.000011
4 17 0 1.747541 2.688796 0.000011
5 17 0 0.000001 0.000013 -1.627608
6 17 0 -0.000004 0.000005 1.627608
7 35 0 -3.291885 0.796659 -0.000004
8 35 0 3.291875 -0.796670 0.000004
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6237753 0.2264067 0.1891514
**********************************************************************
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 -- -101.59187-101.59184-101.53721-101.53720 -56.16348
Alpha occ. eigenvalues -- -56.16346 -9.52759 -9.52753 -9.47098 -9.47096
Alpha occ. eigenvalues -- -7.28556 -7.28555 -7.28468 -7.28468 -7.28125
Alpha occ. eigenvalues -- -7.28122 -7.23060 -7.23059 -7.22593 -7.22593
Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25132 -4.25130 -2.80531
Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80449 -2.80281 -2.80280
Alpha occ. eigenvalues -- -0.91068 -0.88779 -0.83727 -0.83553 -0.78031
Alpha occ. eigenvalues -- -0.77930 -0.51122 -0.50850 -0.46394 -0.43352
Alpha occ. eigenvalues -- -0.42997 -0.41242 -0.40892 -0.40144 -0.38859
Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34823
Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32036 -0.31845
Alpha virt. eigenvalues -- -0.06385 -0.04771 -0.03204 0.01410 0.01965
Alpha virt. eigenvalues -- 0.02807 0.03031 0.05058 0.08428 0.11542
Alpha virt. eigenvalues -- 0.13243 0.14619 0.15181 0.16953 0.18324
Alpha virt. eigenvalues -- 0.19621 0.27900 0.32943 0.33015 0.33246
Alpha virt. eigenvalues -- 0.33675 0.35193 0.37259 0.37422 0.37829
Alpha virt. eigenvalues -- 0.41231 0.43380 0.44135 0.47426 0.47873
Alpha virt. eigenvalues -- 0.49368 0.52525 0.53269 0.53314 0.53581
Alpha virt. eigenvalues -- 0.54342 0.55201 0.55377 0.58854 0.61792
Alpha virt. eigenvalues -- 0.61945 0.63475 0.63955 0.64570 0.64677
Alpha virt. eigenvalues -- 0.67043 0.68882 0.74315 0.79829 0.80540
Alpha virt. eigenvalues -- 0.81847 0.84456 0.84683 0.84804 0.85500
Alpha virt. eigenvalues -- 0.85655 0.86735 0.89811 0.95096 0.95467
Alpha virt. eigenvalues -- 0.96893 0.97990 1.05155 1.06566 1.09196
Alpha virt. eigenvalues -- 1.14460 1.25524 1.25845 19.29784 19.41006
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Al 11.291102 -0.044029 0.419842 -0.004649 0.199155 0.199158
2 Al -0.044029 11.291101 -0.004649 0.419842 0.199158 0.199155
3 Cl 0.419842 -0.004649 16.823166 -0.000003 -0.018512 -0.018512
4 Cl -0.004649 0.419842 -0.000003 16.823166 -0.018512 -0.018512
5 Cl 0.199155 0.199158 -0.018512 -0.018512 16.883673 -0.049980
6 Cl 0.199158 0.199155 -0.018512 -0.018512 -0.049980 16.883673
7 Br 0.448365 -0.001669 -0.017331 0.000001 -0.018005 -0.018005
8 Br -0.001669 0.448364 0.000001 -0.017331 -0.018005 -0.018005
7 8
1 Al 0.448365 -0.001669
2 Al -0.001669 0.448364
3 Cl -0.017331 0.000001
4 Cl 0.000001 -0.017331
5 Cl -0.018005 -0.018005
6 Cl -0.018005 -0.018005
7 Br 6.756399 -0.000003
8 Br -0.000003 6.756399
Mulliken atomic charges:
1
1 Al 0.492726
2 Al 0.492726
3 Cl -0.184003
4 Cl -0.184003
5 Cl -0.158971
6 Cl -0.158971
7 Br -0.149751
8 Br -0.149751
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Al 0.492726
2 Al 0.492726
3 Cl -0.184003
4 Cl -0.184003
5 Cl -0.158971
6 Cl -0.158971
7 Br -0.149751
8 Br -0.149751
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 2636.7862
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -116.9655 YY= -114.5760 ZZ= -102.9037
XY= -0.3463 XZ= -0.0001 YZ= -0.0001
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.4838 YY= -3.0942 ZZ= 8.5780
XY= -0.3463 XZ= -0.0001 YZ= -0.0001
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0003 YYY= -0.0005 ZZZ= 0.0000 XYY= -0.0002
XXY= -0.0002 XXZ= 0.0000 XZZ= -0.0001 YZZ= -0.0001
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3051.4893 YYYY= -1434.0600 ZZZZ= -521.5052 XXXY= -194.1480
XXXZ= -0.0026 YYYX= -216.1727 YYYZ= -0.0014 ZZZX= -0.0023
ZZZY= -0.0015 XXYY= -743.4738 XXZZ= -568.9413 YYZZ= -325.7786
XXYZ= -0.0007 YYXZ= -0.0009 ZZXY= -54.2039
N-N= 8.239590786496D+02 E-N=-7.231345216666D+03 KE= 2.329924225959D+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
timization3 GEN\\0,1\Al,1.5034199279,-0.6098649261,-0.0000014752\Al,-1
.5034927055,0.6099496648,-0.000000034\Cl,1.7462793008,-2.6895369171,0.
0000101181\Cl,-1.7463705177,2.6896196235,-0.0000115971\Cl,-0.000036138
9,0.0000534782,1.6276071089\Cl,-0.0000309082,0.0000453214,-1.627608647
\Br,3.292207221,0.7952233584,0.0000033595\Br,-3.2922671794,-0.79515460
31,-0.0000048332\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.4162986\
RMSD=4.979e-09\RMSF=1.567e-05\Dipole=0.000001,0.0000044,0.\Quadrupole=
-4.0768411,-2.3007118,6.3775528,0.2582581,-0.000052,0.0000393\PG=C01 [
X(Al2Br2Cl4)]\\@
Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 5 minutes 21.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 14:10:05 2013.