Log. File1AlBrCl2
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73272/Gau-24952.inp -scrdir=/home/scan-user-1/run/73272/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24953.
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
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The following legend is applicable only to US Government
contracts under FAR:
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subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
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---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
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the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
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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.3921215.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;
-----------
AlBrCl2 GEN
-----------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
Cl 0. 1.86686 -1.62583
Cl 0. -1.86686 -1.62583
Br 0. 0. 1.77232
Al 0. 0. -0.51946
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,4) 2.1701 estimate D2E/DX2 !
! R2 R(2,4) 2.1701 estimate D2E/DX2 !
! R3 R(3,4) 2.2918 estimate D2E/DX2 !
! A1 A(1,4,2) 118.6948 estimate D2E/DX2 !
! A2 A(1,4,3) 120.6526 estimate D2E/DX2 !
! A3 A(2,4,3) 120.6526 estimate D2E/DX2 !
! D1 D(1,4,3,2) 180.0 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 1.866858 -1.625831
2 17 0 0.000000 -1.866858 -1.625831
3 35 0 0.000000 0.000000 1.772321
4 13 0 0.000000 0.000000 -0.519460
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Cl 0.000000
2 Cl 3.733716 0.000000
3 Br 3.877189 3.877189 0.000000
4 Al 2.170073 2.170073 2.291781 0.000000
Stoichiometry AlBrCl2
Framework group C2V[C2(AlBr),SGV(Cl2)]
Deg. of freedom 3
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 1.866858 -1.625831
2 17 0 0.000000 -1.866858 -1.625831
3 35 0 0.000000 0.000000 1.772321
4 13 0 0.000000 0.000000 -0.519460
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0734007 1.1506756 0.7399985
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 17
No pseudopotential on this center.
2 17
No pseudopotential on this center.
3 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
4 13
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
0.2518010000D+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
****
2 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
****
3 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
****
4 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
****
There are 26 symmetry adapted basis functions of A1 symmetry.
There are 6 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 19 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
62 basis functions, 168 primitive gaussians, 65 cartesian basis functions
27 alpha electrons 27 beta electrons
nuclear repulsion energy 202.2379701076 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1309.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 62 RedAO= T NBF= 26 6 11 19
NBsUse= 62 1.00D-06 NBFU= 26 6 11 19
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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1)
(A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (A1) (B2) (A2) (B1) (B2)
Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1)
(A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1)
(A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1)
(A2) (A1) (A1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
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=3253298.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -1176.18615989 A.U. after 12 cycles
Convg = 0.6745D-08 -V/T = 2.0099
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2)
(A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (A1) (A2) (B2) (B1) (B2)
Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1)
(A2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1)
(B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1)
(A2) (A1) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -101.53971-101.53971 -56.16352 -9.47220 -9.47219
Alpha occ. eigenvalues -- -7.23220 -7.23218 -7.22742 -7.22741 -7.22665
Alpha occ. eigenvalues -- -7.22665 -4.25050 -2.80641 -2.80211 -2.80150
Alpha occ. eigenvalues -- -0.83537 -0.82587 -0.78546 -0.46472 -0.40133
Alpha occ. eigenvalues -- -0.39200 -0.36251 -0.34948 -0.34567 -0.34360
Alpha occ. eigenvalues -- -0.33077 -0.32113
Alpha virt. eigenvalues -- -0.08965 -0.06932 0.03631 0.04243 0.08329
Alpha virt. eigenvalues -- 0.14496 0.16032 0.16272 0.34070 0.34501
Alpha virt. eigenvalues -- 0.35886 0.37455 0.37829 0.46561 0.46651
Alpha virt. eigenvalues -- 0.46715 0.48823 0.52550 0.53373 0.55593
Alpha virt. eigenvalues -- 0.59422 0.59529 0.60637 0.65175 0.85203
Alpha virt. eigenvalues -- 0.85301 0.85312 0.85706 0.88458 0.90035
Alpha virt. eigenvalues -- 0.92705 0.96843 1.15635 1.22407 19.01246
Condensed to atoms (all electrons):
1 2 3 4
1 Cl 16.906831 -0.016468 -0.016247 0.358552
2 Cl -0.016468 16.906831 -0.016247 0.358552
3 Br -0.016247 -0.016247 6.777298 0.408021
4 Al 0.358552 0.358552 0.408021 11.256714
Mulliken atomic charges:
1
1 Cl -0.232668
2 Cl -0.232668
3 Br -0.152825
4 Al 0.618161
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Cl -0.232668
2 Cl -0.232668
3 Br -0.152825
4 Al 0.618161
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 957.9784
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.2931 Tot= 0.2931
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -49.8051 YY= -57.8647 ZZ= -57.5462
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 5.2669 YY= -2.7927 ZZ= -2.4742
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 68.1531 XYY= 0.0000
XXY= 0.0000 XXZ= 18.7710 XZZ= 0.0000 YZZ= 0.0000
YYZ= 25.3657 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -63.8496 YYYY= -603.4927 ZZZZ= -775.8804 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -113.1730 XXZZ= -141.9398 YYZZ= -234.4400
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.022379701076D+02 E-N=-3.196992485793D+03 KE= 1.164698567977D+03
Symmetry A1 KE= 6.167445090487D+02
Symmetry A2 KE= 4.562488734181D+01
Symmetry B1 KE= 6.621205258674D+01
Symmetry B2 KE= 4.361171189997D+02
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1309.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000000000 -0.019953750 0.012193008
2 17 0.000000000 0.019953750 0.012193008
3 35 0.000000000 0.000000000 -0.007246241
4 13 0.000000000 0.000000000 -0.017139775
-------------------------------------------------------------------
Cartesian Forces: Max 0.019953750 RMS 0.010954159
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.023382078 RMS 0.012801075
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.20641
R2 0.00000 0.20641
R3 0.00000 0.00000 0.11004
A1 0.00000 0.00000 0.00000 0.25000
A2 0.00000 0.00000 0.00000 0.00000 0.25000
A3 0.00000 0.00000 0.00000 0.00000 0.00000
D1 0.00000 0.00000 0.00000 0.00000 0.00000
A3 D1
A3 0.25000
D1 0.00000 0.01672
ITU= 0
Eigenvalues --- 0.01672 0.11004 0.20641 0.20641 0.25000
Eigenvalues --- 0.25000
RFO step: Lambda=-5.61542598D-03 EMin= 1.67216490D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.06255429 RMS(Int)= 0.00004339
Iteration 2 RMS(Cart)= 0.00008002 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 6.63D-10 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.10084 -0.02338 0.00000 -0.11028 -0.11028 3.99057
R2 4.10084 -0.02338 0.00000 -0.11028 -0.11028 3.99057
R3 4.33084 -0.00725 0.00000 -0.06265 -0.06265 4.26819
A1 2.07162 0.00086 0.00000 0.00338 0.00338 2.07500
A2 2.10579 -0.00043 0.00000 -0.00169 -0.00169 2.10409
A3 2.10579 -0.00043 0.00000 -0.00169 -0.00169 2.10409
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.023382 0.000450 NO
RMS Force 0.012801 0.000300 NO
Maximum Displacement 0.091433 0.001800 NO
RMS Displacement 0.062562 0.001200 NO
Predicted change in Energy=-2.887074D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 1.818474 -1.601129
2 17 0 0.000000 -1.818474 -1.601129
3 35 0 0.000000 0.000000 1.731043
4 13 0 0.000000 0.000000 -0.527585
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Cl 0.000000
2 Cl 3.636947 0.000000
3 Br 3.796079 3.796079 0.000000
4 Al 2.111716 2.111716 2.258627 0.000000
Stoichiometry AlBrCl2
Framework group C2V[C2(AlBr),SGV(Cl2)]
Deg. of freedom 3
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 1.818474 -1.592465
2 17 0 0.000000 -1.818474 -1.592465
3 35 0 0.000000 0.000000 1.739707
4 13 0 0.000000 0.000000 -0.518920
---------------------------------------------------------------------
Rotational constants (GHZ): 2.1852028 1.1956870 0.7728198
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
There are 26 symmetry adapted basis functions of A1 symmetry.
There are 6 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 19 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
62 basis functions, 168 primitive gaussians, 65 cartesian basis functions
27 alpha electrons 27 beta electrons
nuclear repulsion energy 207.3088253318 Hartrees.
Warning! Br atom 3 may be hypervalent but has no d functions.
NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 62 RedAO= T NBF= 26 6 11 19
NBsUse= 62 1.00D-06 NBFU= 26 6 11 19
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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2)
(A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (A1) (A2) (B2) (B1) (B2)
Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1)
(A2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1)
(B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1)
(A2) (A1) (A1) (B2) (A1)
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=3253298.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -1176.18978294 A.U. after 11 cycles
Convg = 0.5808D-08 -V/T = 2.0097
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000000000 -0.006024311 0.004012945
2 17 0.000000000 0.006024311 0.004012945
3 35 0.000000000 0.000000000 0.002227689
4 13 0.000000000 0.000000000 -0.010253580
-------------------------------------------------------------------
Cartesian Forces: Max 0.010253580 RMS 0.004231731
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.007227831 RMS 0.003983646
Search for a local minimum.
Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -3.62D-03 DEPred=-2.89D-03 R= 1.25D+00
SS= 1.41D+00 RLast= 1.68D-01 DXNew= 5.0454D-01 5.0436D-01
Trust test= 1.25D+00 RLast= 1.68D-01 DXMaxT set to 5.04D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.17426
R2 -0.03216 0.17426
R3 0.00807 0.00807 0.12293
A1 0.00423 0.00423 0.00148 0.24988
A2 -0.00212 -0.00212 -0.00074 0.00006 0.24997
A3 -0.00212 -0.00212 -0.00074 0.00006 -0.00003
D1 0.00000 0.00000 0.00000 0.00000 0.00000
A3 D1
A3 0.24997
D1 0.00000 0.01672
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.01672 0.11760 0.14688 0.20641 0.25000
Eigenvalues --- 0.25036
RFO step: Lambda=-3.08596701D-04 EMin= 1.67216490D-02
Quartic linear search produced a step of 0.30136.
Iteration 1 RMS(Cart)= 0.02136037 RMS(Int)= 0.00003143
Iteration 2 RMS(Cart)= 0.00005748 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 7.34D-10 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.99057 -0.00723 -0.03323 -0.01373 -0.04696 3.94360
R2 3.99057 -0.00723 -0.03323 -0.01373 -0.04696 3.94360
R3 4.26819 0.00223 -0.01888 0.04669 0.02781 4.29600
A1 2.07500 0.00105 0.00102 0.00449 0.00551 2.08051
A2 2.10409 -0.00052 -0.00051 -0.00224 -0.00275 2.10134
A3 2.10409 -0.00052 -0.00051 -0.00224 -0.00275 2.10134
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.007228 0.000450 NO
RMS Force 0.003984 0.000300 NO
Maximum Displacement 0.034932 0.001800 NO
RMS Displacement 0.021384 0.001200 NO
Predicted change in Energy=-4.068675D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 1.799988 -1.596016
2 17 0 0.000000 -1.799988 -1.596016
3 35 0 0.000000 0.000000 1.733288
4 13 0 0.000000 0.000000 -0.540057
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Cl 0.000000
2 Cl 3.599977 0.000000
3 Br 3.784735 3.784735 0.000000
4 Al 2.086865 2.086865 2.273345 0.000000
Stoichiometry AlBrCl2
Framework group C2V[C2(AlBr),SGV(Cl2)]
Deg. of freedom 3
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 1.799988 -1.588452
2 17 0 0.000000 -1.799988 -1.588452
3 35 0 0.000000 0.000000 1.740851
4 13 0 0.000000 0.000000 -0.532493
---------------------------------------------------------------------
Rotational constants (GHZ): 2.2303163 1.1962359 0.7786207
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
There are 26 symmetry adapted basis functions of A1 symmetry.
There are 6 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 19 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
62 basis functions, 168 primitive gaussians, 65 cartesian basis functions
27 alpha electrons 27 beta electrons
nuclear repulsion energy 209.0210438288 Hartrees.
Warning! Br atom 3 may be hypervalent but has no d functions.
NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 62 RedAO= T NBF= 26 6 11 19
NBsUse= 62 1.00D-06 NBFU= 26 6 11 19
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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2)
(A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (A1) (A2) (B2) (B1) (B2)
Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1)
(A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1)
(A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1)
(A2) (A1) (A1) (B2) (A1)
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=3253298.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -1176.19011818 A.U. after 9 cycles
Convg = 0.9648D-08 -V/T = 2.0097
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000000000 0.000873460 0.000031979
2 17 0.000000000 -0.000873460 0.000031979
3 35 0.000000000 0.000000000 -0.001170406
4 13 0.000000000 0.000000000 0.001106449
-------------------------------------------------------------------
Cartesian Forces: Max 0.001170406 RMS 0.000586088
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001234494 RMS 0.000823127
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2 3
DE= -3.35D-04 DEPred=-4.07D-04 R= 8.24D-01
SS= 1.41D+00 RLast= 7.23D-02 DXNew= 8.4824D-01 2.1695D-01
Trust test= 8.24D-01 RLast= 7.23D-02 DXMaxT set to 5.04D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.18960
R2 -0.01681 0.18960
R3 0.00052 0.00052 0.12419
A1 0.01633 0.01633 -0.00091 0.24918
A2 -0.00816 -0.00816 0.00045 0.00041 0.24979
A3 -0.00816 -0.00816 0.00045 0.00041 -0.00021
D1 0.00000 0.00000 0.00000 0.00000 0.00000
A3 D1
A3 0.24979
D1 0.00000 0.01672
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.01672 0.12416 0.16344 0.20641 0.25000
Eigenvalues --- 0.25814
RFO step: Lambda=-1.46723981D-05 EMin= 1.67216490D-02
Quartic linear search produced a step of -0.10466.
Iteration 1 RMS(Cart)= 0.00614780 RMS(Int)= 0.00000544
Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 7.33D-10 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.94360 0.00074 0.00492 -0.00144 0.00347 3.94708
R2 3.94360 0.00074 0.00492 -0.00144 0.00347 3.94708
R3 4.29600 -0.00117 -0.00291 -0.00634 -0.00925 4.28675
A1 2.08051 0.00123 -0.00058 0.00506 0.00449 2.08499
A2 2.10134 -0.00062 0.00029 -0.00253 -0.00224 2.09910
A3 2.10134 -0.00062 0.00029 -0.00253 -0.00224 2.09910
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.001234 0.000450 NO
RMS Force 0.000823 0.000300 NO
Maximum Displacement 0.009881 0.001800 NO
RMS Displacement 0.006151 0.001200 NO
Predicted change in Energy=-1.231547D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 1.803940 -1.593235
2 17 0 0.000000 -1.803940 -1.593235
3 35 0 0.000000 0.000000 1.728059
4 13 0 0.000000 0.000000 -0.540391
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Cl 0.000000
2 Cl 3.607881 0.000000
3 Br 3.779575 3.779575 0.000000
4 Al 2.088703 2.088703 2.268450 0.000000
Stoichiometry AlBrCl2
Framework group C2V[C2(AlBr),SGV(Cl2)]
Deg. of freedom 3
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 1.803940 -1.584539
2 17 0 0.000000 -1.803940 -1.584539
3 35 0 0.000000 0.000000 1.736754
4 13 0 0.000000 0.000000 -0.531696
---------------------------------------------------------------------
Rotational constants (GHZ): 2.2205547 1.2019599 0.7798412
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
There are 26 symmetry adapted basis functions of A1 symmetry.
There are 6 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 19 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
62 basis functions, 168 primitive gaussians, 65 cartesian basis functions
27 alpha electrons 27 beta electrons
nuclear repulsion energy 208.9205030532 Hartrees.
Warning! Br atom 3 may be hypervalent but has no d functions.
NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 62 RedAO= T NBF= 26 6 11 19
NBsUse= 62 1.00D-06 NBFU= 26 6 11 19
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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2)
(A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (A1) (A2) (B2) (B1) (B2)
Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1)
(A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1)
(A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1)
(A2) (A1) (A1) (B2) (A1)
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=3253298.
SCF Done: E(RB3LYP) = -1176.19013252 A.U. after 8 cycles
Convg = 0.3472D-08 -V/T = 2.0097
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000000000 0.000237368 0.000175933
2 17 0.000000000 -0.000237368 0.000175933
3 35 0.000000000 0.000000000 0.000131948
4 13 0.000000000 0.000000000 -0.000483814
-------------------------------------------------------------------
Cartesian Forces: Max 0.000483814 RMS 0.000188432
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000714673 RMS 0.000340296
Search for a local minimum.
Step number 4 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4
DE= -1.43D-05 DEPred=-1.23D-05 R= 1.16D+00
SS= 1.41D+00 RLast= 1.18D-02 DXNew= 8.4824D-01 3.5483D-02
Trust test= 1.16D+00 RLast= 1.18D-02 DXMaxT set to 5.04D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.18915
R2 -0.01726 0.18915
R3 -0.00235 -0.00235 0.15559
A1 0.00033 0.00033 0.02276 0.19150
A2 -0.00017 -0.00017 -0.01138 0.02925 0.23537
A3 -0.00017 -0.00017 -0.01138 0.02925 -0.01463
D1 0.00000 0.00000 0.00000 0.00000 0.00000
A3 D1
A3 0.23537
D1 0.00000 0.01672
ITU= 1 1 1 0
Eigenvalues --- 0.01672 0.13064 0.17188 0.18720 0.20641
Eigenvalues --- 0.25000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3
RFO step: Lambda=-1.98142947D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.22147 -0.22147
Iteration 1 RMS(Cart)= 0.00381253 RMS(Int)= 0.00000512
Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 7.42D-10 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 3.94708 0.00012 0.00077 -0.00011 0.00066 3.94774
R2 3.94708 0.00012 0.00077 -0.00011 0.00066 3.94774
R3 4.28675 0.00013 -0.00205 0.00195 -0.00010 4.28665
A1 2.08499 0.00071 0.00099 0.00342 0.00442 2.08941
A2 2.09910 -0.00036 -0.00050 -0.00171 -0.00221 2.09689
A3 2.09910 -0.00036 -0.00050 -0.00171 -0.00221 2.09689
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.000715 0.000450 NO
RMS Force 0.000340 0.000300 NO
Maximum Displacement 0.004958 0.001800 NO
RMS Displacement 0.003812 0.001200 NO
Predicted change in Energy=-2.437638D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 1.806564 -1.591316
2 17 0 0.000000 -1.806564 -1.591316
3 35 0 0.000000 0.000000 1.726114
4 13 0 0.000000 0.000000 -0.542282
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Cl 0.000000
2 Cl 3.613128 0.000000
3 Br 3.777435 3.777435 0.000000
4 Al 2.089054 2.089054 2.268396 0.000000
Stoichiometry AlBrCl2
Framework group C2V[C2(AlBr),SGV(Cl2)]
Deg. of freedom 3
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 1.806564 -1.582286
2 17 0 0.000000 -1.806564 -1.582286
3 35 0 0.000000 0.000000 1.735143
4 13 0 0.000000 0.000000 -0.533253
---------------------------------------------------------------------
Rotational constants (GHZ): 2.2141095 1.2045209 0.7801198
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
There are 26 symmetry adapted basis functions of A1 symmetry.
There are 6 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 19 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
62 basis functions, 168 primitive gaussians, 65 cartesian basis functions
27 alpha electrons 27 beta electrons
nuclear repulsion energy 208.8595300161 Hartrees.
Warning! Br atom 3 may be hypervalent but has no d functions.
NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 62 RedAO= T NBF= 26 6 11 19
NBsUse= 62 1.00D-06 NBFU= 26 6 11 19
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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2)
(A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (A1) (A2) (B2) (B1) (B2)
Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1)
(A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1)
(A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1)
(A2) (A1) (A1) (B2) (A1)
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=3253298.
SCF Done: E(RB3LYP) = -1176.19013595 A.U. after 7 cycles
Convg = 0.7034D-08 -V/T = 2.0097
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000000000 0.000028173 0.000119162
2 17 0.000000000 -0.000028173 0.000119162
3 35 0.000000000 0.000000000 0.000195291
4 13 0.000000000 0.000000000 -0.000433615
-------------------------------------------------------------------
Cartesian Forces: Max 0.000433615 RMS 0.000146101
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000308439 RMS 0.000161845
Search for a local minimum.
Step number 5 out of a maximum of 20
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= -3.42D-06 DEPred=-2.44D-06 R= 1.40D+00
SS= 1.41D+00 RLast= 5.49D-03 DXNew= 8.4824D-01 1.6472D-02
Trust test= 1.40D+00 RLast= 5.49D-03 DXMaxT set to 5.04D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.19096
R2 -0.01546 0.19096
R3 -0.00125 -0.00125 0.17364
A1 0.00534 0.00534 -0.00666 0.14348
A2 -0.00267 -0.00267 0.00333 0.05326 0.22337
A3 -0.00267 -0.00267 0.00333 0.05326 -0.02663
D1 0.00000 0.00000 0.00000 0.00000 0.00000
A3 D1
A3 0.22337
D1 0.00000 0.01672
ITU= 1 1 1 1 0
Eigenvalues --- 0.01672 0.08850 0.17262 0.17826 0.20641
Eigenvalues --- 0.25000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3
RFO step: Lambda=-5.91711251D-07.
DidBck=F Rises=F RFO-DIIS coefs: 2.02714 -1.25470 0.22756
Iteration 1 RMS(Cart)= 0.00275926 RMS(Int)= 0.00000350
Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 7.55D-10 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 3.94774 -0.00004 -0.00011 -0.00029 -0.00040 3.94734
R2 3.94774 -0.00004 -0.00011 -0.00029 -0.00040 3.94734
R3 4.28665 0.00020 0.00200 -0.00020 0.00180 4.28844
A1 2.08941 0.00031 0.00352 0.00012 0.00364 2.09305
A2 2.09689 -0.00015 -0.00176 -0.00006 -0.00182 2.09507
A3 2.09689 -0.00015 -0.00176 -0.00006 -0.00182 2.09507
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.000308 0.000450 YES
RMS Force 0.000162 0.000300 YES
Maximum Displacement 0.003658 0.001800 NO
RMS Displacement 0.002758 0.001200 NO
Predicted change in Energy=-9.452231D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 1.808286 -1.589856
2 17 0 0.000000 -1.808286 -1.589856
3 35 0 0.000000 0.000000 1.725129
4 13 0 0.000000 0.000000 -0.544218
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Cl 0.000000
2 Cl 3.616572 0.000000
3 Br 3.776112 3.776112 0.000000
4 Al 2.088841 2.088841 2.269347 0.000000
Stoichiometry AlBrCl2
Framework group C2V[C2(AlBr),SGV(Cl2)]
Deg. of freedom 3
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 1.808286 -1.580704
2 17 0 0.000000 -1.808286 -1.580704
3 35 0 0.000000 0.000000 1.734280
4 13 0 0.000000 0.000000 -0.535067
---------------------------------------------------------------------
Rotational constants (GHZ): 2.2098952 1.2060534 0.7802376
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
There are 26 symmetry adapted basis functions of A1 symmetry.
There are 6 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 19 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
62 basis functions, 168 primitive gaussians, 65 cartesian basis functions
27 alpha electrons 27 beta electrons
nuclear repulsion energy 208.8334288211 Hartrees.
Warning! Br atom 3 may be hypervalent but has no d functions.
NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 62 RedAO= T NBF= 26 6 11 19
NBsUse= 62 1.00D-06 NBFU= 26 6 11 19
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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2)
(A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (A1) (A2) (B2) (B1) (B2)
Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1)
(A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1)
(A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1)
(A2) (A1) (A1) (B2) (A1)
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=3253298.
SCF Done: E(RB3LYP) = -1176.19013697 A.U. after 7 cycles
Convg = 0.6332D-08 -V/T = 2.0097
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000000000 0.000002182 -0.000001240
2 17 0.000000000 -0.000002182 -0.000001240
3 35 0.000000000 0.000000000 -0.000005301
4 13 0.000000000 0.000000000 0.000007782
-------------------------------------------------------------------
Cartesian Forces: Max 0.000007782 RMS 0.000002905
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000005301 RMS 0.000002411
Search for a local minimum.
Step number 6 out of a maximum of 20
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= -1.03D-06 DEPred=-9.45D-07 R= 1.08D+00
SS= 1.41D+00 RLast= 4.84D-03 DXNew= 8.4824D-01 1.4519D-02
Trust test= 1.08D+00 RLast= 4.84D-03 DXMaxT set to 5.04D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.19252
R2 -0.01389 0.19252
R3 0.00795 0.00795 0.14883
A1 0.00359 0.00359 -0.01106 0.14399
A2 -0.00180 -0.00180 0.00553 0.05300 0.22350
A3 -0.00180 -0.00180 0.00553 0.05300 -0.02650
D1 0.00000 0.00000 0.00000 0.00000 0.00000
A3 D1
A3 0.22350
D1 0.00000 0.01672
ITU= 1 1 1 1 1 0
Eigenvalues --- 0.01672 0.08717 0.14886 0.18242 0.20641
Eigenvalues --- 0.25000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3
RFO step: Lambda= 0.00000000D+00.
DidBck=F Rises=F RFO-DIIS coefs: 0.99032 0.01413 -0.00208 -0.00236
Iteration 1 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 5.05D-13 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 3.94734 0.00000 0.00002 0.00000 0.00002 3.94735
R2 3.94734 0.00000 0.00002 0.00000 0.00002 3.94735
R3 4.28844 -0.00001 -0.00004 0.00000 -0.00004 4.28840
A1 2.09305 0.00000 -0.00001 0.00000 -0.00001 2.09304
A2 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507
A3 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.000005 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000022 0.001800 YES
RMS Displacement 0.000012 0.001200 YES
Predicted change in Energy=-1.397815D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,4) 2.0888 -DE/DX = 0.0 !
! R2 R(2,4) 2.0888 -DE/DX = 0.0 !
! R3 R(3,4) 2.2693 -DE/DX = 0.0 !
! A1 A(1,4,2) 119.9229 -DE/DX = 0.0 !
! A2 A(1,4,3) 120.0386 -DE/DX = 0.0 !
! A3 A(2,4,3) 120.0386 -DE/DX = 0.0 !
! D1 D(1,4,3,2) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 1.808286 -1.589856
2 17 0 0.000000 -1.808286 -1.589856
3 35 0 0.000000 0.000000 1.725129
4 13 0 0.000000 0.000000 -0.544218
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Cl 0.000000
2 Cl 3.616572 0.000000
3 Br 3.776112 3.776112 0.000000
4 Al 2.088841 2.088841 2.269347 0.000000
Stoichiometry AlBrCl2
Framework group C2V[C2(AlBr),SGV(Cl2)]
Deg. of freedom 3
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 1.808286 -1.580704
2 17 0 0.000000 -1.808286 -1.580704
3 35 0 0.000000 0.000000 1.734280
4 13 0 0.000000 0.000000 -0.535067
---------------------------------------------------------------------
Rotational constants (GHZ): 2.2098952 1.2060534 0.7802376
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2)
(A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (A1) (A2) (B2) (B1) (B2)
Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1)
(A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1)
(A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1)
(A2) (A1) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -101.53980-101.53979 -56.14793 -9.47375 -9.47374
Alpha occ. eigenvalues -- -7.23334 -7.23332 -7.22903 -7.22901 -7.22819
Alpha occ. eigenvalues -- -7.22819 -4.23870 -2.79423 -2.79027 -2.78979
Alpha occ. eigenvalues -- -0.84471 -0.83299 -0.78130 -0.46806 -0.40761
Alpha occ. eigenvalues -- -0.39278 -0.36952 -0.35309 -0.35104 -0.34730
Alpha occ. eigenvalues -- -0.32705 -0.31723
Alpha virt. eigenvalues -- -0.07138 -0.05945 0.04786 0.05084 0.08903
Alpha virt. eigenvalues -- 0.14391 0.16489 0.17415 0.33291 0.33741
Alpha virt. eigenvalues -- 0.36288 0.37752 0.37987 0.45470 0.45953
Alpha virt. eigenvalues -- 0.46148 0.48499 0.53258 0.55049 0.56071
Alpha virt. eigenvalues -- 0.59616 0.61718 0.62005 0.65781 0.84727
Alpha virt. eigenvalues -- 0.84885 0.84919 0.85561 0.89728 0.91330
Alpha virt. eigenvalues -- 0.95093 0.99832 1.19927 1.27342 19.06137
Condensed to atoms (all electrons):
1 2 3 4
1 Cl 16.844291 -0.019471 -0.019448 0.385530
2 Cl -0.019471 16.844291 -0.019448 0.385530
3 Br -0.019448 -0.019448 6.775623 0.419435
4 Al 0.385530 0.385530 0.419435 11.271541
Mulliken atomic charges:
1
1 Cl -0.190901
2 Cl -0.190901
3 Br -0.156161
4 Al 0.537964
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Cl -0.190901
2 Cl -0.190901
3 Br -0.156161
4 Al 0.537964
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 910.1794
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.1134 Tot= 0.1134
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -49.5838 YY= -56.7515 ZZ= -56.8316
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 4.8052 YY= -2.3626 ZZ= -2.4426
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1463 XYY= 0.0000
XXY= 0.0000 XXZ= 17.8964 XZZ= 0.0000 YZZ= 0.0000
YYZ= 23.3157 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -63.2413 YYYY= -564.1680 ZZZZ= -739.4176 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -106.6287 XXZZ= -135.5326 YYZZ= -220.8676
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.088334288211D+02 E-N=-3.210428205611D+03 KE= 1.164928149360D+03
Symmetry A1 KE= 6.168581595786D+02
Symmetry A2 KE= 4.563135647252D+01
Symmetry B1 KE= 6.619384087821D+01
Symmetry B2 KE= 4.362447924309D+02
1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Al1Br1Cl2\SCAN-USER-1\26-Feb-2013
\0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\AlBrCl2 GEN
\\0,1\Cl,0.,1.8082857853,-1.5898558701\Cl,0.,-1.8082857853,-1.58985587
01\Br,0.,0.,1.7251287903\Al,0.,0.,-0.54421805\\Version=EM64L-G09RevC.0
1\State=1-A1\HF=-1176.190137\RMSD=6.332e-09\RMSF=2.905e-06\Dipole=0.,0
.,-0.0446144\Quadrupole=3.5725305,-1.7565123,-1.8160181,0.,0.,0.\PG=C0
2V [C2(Al1Br1),SGV(Cl2)]\\@
STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 0 minutes 47.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 16:48:24 2013.