File:TLBR3 OPTIMISATION textreport.txt
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Cite this work as:
Gaussian 09, Revision B.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: IA32W-G09RevB.01 12-Aug-2010
06-Mar-2012
******************************************
%chk=F:\3rd Year Imperial\Computational lab\Inorganic\tlbr3_optimisation.chk
-------------------------------------
# opt b3lyp/lanl2dz geom=connectivity
-------------------------------------
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=6,6=3,11=2,16=1,25=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=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
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;
------------------
TlBr3_optimisation
------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Tl 0. 0. 0.
Br -2.32961 1.345 0.
Br 0. -2.69 0.
Br 2.32961 1.345 0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 2.69 estimate D2E/DX2 !
! R2 R(1,3) 2.69 estimate D2E/DX2 !
! R3 R(1,4) 2.69 estimate D2E/DX2 !
! A1 A(2,1,3) 120.0 estimate D2E/DX2 !
! A2 A(2,1,4) 120.0 estimate D2E/DX2 !
! A3 A(3,1,4) 120.0 estimate D2E/DX2 !
! D1 D(2,1,4,3) 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 81 0 0.000000 0.000000 0.000000
2 35 0 -2.329608 1.345000 0.000000
3 35 0 0.000000 -2.690000 0.000000
4 35 0 2.329608 1.345000 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Tl 0.000000
2 Br 2.690000 0.000000
3 Br 2.690000 4.659217 0.000000
4 Br 2.690000 4.659217 4.659217 0.000000
Stoichiometry Br3Tl
Framework group D3H[O(Tl),3C2(Br)]
Deg. of freedom 1
Full point group D3H NOp 12
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 81 0 0.000000 0.000000 0.000000
2 35 0 0.000000 2.690000 0.000000
3 35 0 -2.329608 -1.345000 0.000000
4 35 0 2.329608 -1.345000 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5899884 0.5899884 0.2949942
Standard basis: LANL2DZ (5D, 7F)
There are 18 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 12 symmetry adapted basis functions of B1 symmetry.
There are 8 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
42 basis functions, 66 primitive gaussians, 44 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 70.4003369795 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 42 RedAO= T NBF= 18 4 12 8
NBsUse= 42 1.00D-06 NBFU= 18 4 12 8
Defaulting to unpruned grid for atomic number 81.
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 4.44D-02 ExpMax= 8.65D+00 ExpMxC= 8.65D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Defaulting to unpruned grid for atomic number 81.
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 (E') (E') (A1') (E") (E") (A1') (E') (E') (A1')
(E') (E') (A2") (E") (E") (E') (E') (A2')
Virtual (A1') (A2") (E') (E') (A2") (E') (E') (E") (E")
(A2') (E') (E') (A1') (E') (E') (A2") (E") (E")
(A1') (E') (E') (A1') (A1') (E') (E')
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=1427276.
Defaulting to unpruned grid for atomic number 81.
SCF Done: E(RB3LYP) = -91.2175013137 A.U. after 9 cycles
Convg = 0.4841D-09 -V/T = 2.9667
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (E') (E') (A1') (E") (E") (A1') (E') (E') (A1')
(E') (E') (A2") (E') (E') (E") (E") (A2')
Virtual (A1') (A2") (E') (E') (A2") (E') (E') (E") (E")
(A2') (E') (E') (A1') (E') (E') (A2") (E") (E")
(A1') (E') (E') (A1') (A1') (E') (E')
The electronic state is 1-A1'.
Alpha occ. eigenvalues -- -0.86283 -0.86283 -0.85960 -0.85353 -0.85353
Alpha occ. eigenvalues -- -0.76710 -0.75789 -0.75789 -0.46721 -0.35393
Alpha occ. eigenvalues -- -0.35393 -0.32579 -0.31413 -0.31413 -0.31401
Alpha occ. eigenvalues -- -0.31401 -0.31034
Alpha virt. eigenvalues -- -0.19523 -0.09100 -0.00622 -0.00622 0.13274
Alpha virt. eigenvalues -- 0.14116 0.14116 0.48252 0.48252 0.51633
Alpha virt. eigenvalues -- 0.52147 0.52147 0.53667 0.53817 0.53817
Alpha virt. eigenvalues -- 0.56175 1.27879 1.27879 1.28868 1.31809
Alpha virt. eigenvalues -- 1.31809 8.41359 17.67071 18.22816 18.22816
Condensed to atoms (all electrons):
1 2 3 4
1 Tl 11.539541 0.227572 0.227572 0.227572
2 Br 0.227572 7.045134 -0.006730 -0.006730
3 Br 0.227572 -0.006730 7.045134 -0.006730
4 Br 0.227572 -0.006730 -0.006730 7.045134
Mulliken atomic charges:
1
1 Tl 0.777742
2 Br -0.259247
3 Br -0.259247
4 Br -0.259247
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Tl 0.777742
2 Br -0.259247
3 Br -0.259247
4 Br -0.259247
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 708.0297
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= -78.0328 YY= -78.0328 ZZ= -66.3727
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -3.8867 YY= -3.8867 ZZ= 7.7734
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -5.9983 ZZZ= 0.0000 XYY= 0.0000
XXY= 5.9983 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1127.8065 YYYY= -1127.8065 ZZZZ= -95.5005 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -375.9355 XXZZ= -207.4925 YYZZ= -207.4925
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.040033697954D+01 E-N=-3.419812274097D+02 KE= 4.638022700978D+01
Symmetry A1 KE= 1.813327827403D+01
Symmetry A2 KE= 7.877675124267D+00
Symmetry B1 KE= 1.132527591872D+01
Symmetry B2 KE= 9.043997692758D+00
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number 81.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 81 0.000000000 0.000000000 0.000000000
2 35 0.004763188 -0.002750028 0.000000000
3 35 0.000000000 0.005500055 0.000000000
4 35 -0.004763188 -0.002750028 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.005500055 RMS 0.002750028
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.005500055 RMS 0.003600632
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 0.10302
R2 0.00000 0.10302
R3 0.00000 0.00000 0.10302
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 0.00230
ITU= 0
Eigenvalues --- 0.00230 0.10302 0.10302 0.10302 0.25000
Eigenvalues --- 0.25000
RFO step: Lambda=-8.73504654D-04 EMin= 2.30000000D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.03465678 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 7.61D-14 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 5.08336 -0.00550 0.00000 -0.05294 -0.05294 5.03042
R2 5.08336 -0.00550 0.00000 -0.05294 -0.05294 5.03042
R3 5.08336 -0.00550 0.00000 -0.05294 -0.05294 5.03042
A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.005500 0.000450 NO
RMS Force 0.003601 0.000300 NO
Maximum Displacement 0.052939 0.001800 NO
RMS Displacement 0.034657 0.001200 NO
Predicted change in Energy=-4.404241D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 81 0 0.000000 0.000000 0.000000
2 35 0 -2.305347 1.330993 0.000000
3 35 0 0.000000 -2.661986 0.000000
4 35 0 2.305347 1.330993 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Tl 0.000000
2 Br 2.661986 0.000000
3 Br 2.661986 4.610695 0.000000
4 Br 2.661986 4.610695 4.610695 0.000000
Stoichiometry Br3Tl
Framework group D3H[O(Tl),3C2(Br)]
Deg. of freedom 1
Full point group D3H NOp 12
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 81 0 0.000000 0.000000 0.000000
2 35 0 0.000000 2.661986 0.000000
3 35 0 2.305347 -1.330993 0.000000
4 35 0 -2.305347 -1.330993 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6024715 0.6024715 0.3012358
Standard basis: LANL2DZ (5D, 7F)
There are 18 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 12 symmetry adapted basis functions of B1 symmetry.
There are 8 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
42 basis functions, 66 primitive gaussians, 44 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 71.1412150904 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 42 RedAO= T NBF= 18 4 12 8
NBsUse= 42 1.00D-06 NBFU= 18 4 12 8
Defaulting to unpruned grid for atomic number 81.
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) (?B) (?B) (?A) (?A) (?A) (?A) (?A)
(?A) (A2") (?A) (?A) (?B) (?B) (?A)
Virtual (?A) (A2") (?A) (?A) (A2") (?A) (?A) (?B) (?B)
(?A) (?A) (?A) (?A) (?A) (?A) (A2") (?B) (?B)
(?A) (?A) (?A) (?A) (?A) (?A) (?A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 4.44D-02 ExpMax= 8.65D+00 ExpMxC= 8.65D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Defaulting to unpruned grid for atomic number 81.
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=1427276.
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
Defaulting to unpruned grid for atomic number 81.
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
SCF Done: E(RB3LYP) = -91.2180763209 A.U. after 11 cycles
Convg = 0.6385D-09 -V/T = 2.9659
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number 81.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 81 0.000000000 0.000000000 0.000000000
2 35 0.001434368 -0.000828132 0.000000000
3 35 0.000000000 0.001656265 0.000000000
4 35 -0.001434368 -0.000828133 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.001656265 RMS 0.000828133
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001656265 RMS 0.001084280
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= -5.75D-04 DEPred=-4.40D-04 R= 1.31D+00
SS= 1.41D+00 RLast= 9.17D-02 DXNew= 5.0454D-01 2.7508D-01
Trust test= 1.31D+00 RLast= 9.17D-02 DXMaxT set to 3.00D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.09288
R2 -0.01014 0.09288
R3 -0.01014 -0.01014 0.09288
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 0.00230
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.07261 0.10302 0.10302 0.25000
Eigenvalues --- 0.25000
RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03
Quartic linear search produced a step of 0.39385.
Iteration 1 RMS(Cart)= 0.01364946 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 7.84D-10 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 5.03042 -0.00166 -0.02085 0.00000 -0.02085 5.00957
R2 5.03042 -0.00166 -0.02085 0.00000 -0.02085 5.00957
R3 5.03042 -0.00166 -0.02085 0.00000 -0.02085 5.00957
A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.001656 0.000450 NO
RMS Force 0.001084 0.000300 NO
Maximum Displacement 0.020850 0.001800 NO
RMS Displacement 0.013649 0.001200 NO
Predicted change in Energy=-5.625299D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 81 0 0.000000 0.000000 0.000000
2 35 0 -2.295792 1.325476 0.000000
3 35 0 0.000000 -2.650953 0.000000
4 35 0 2.295792 1.325476 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Tl 0.000000
2 Br 2.650953 0.000000
3 Br 2.650953 4.591584 0.000000
4 Br 2.650953 4.591584 4.591584 0.000000
Stoichiometry Br3Tl
Framework group D3H[O(Tl),3C2(Br)]
Deg. of freedom 1
Full point group D3H NOp 12
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 81 0 0.000000 0.000000 0.000000
2 35 0 0.000000 2.650953 0.000000
3 35 0 2.295792 -1.325476 0.000000
4 35 0 -2.295792 -1.325476 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6074970 0.6074970 0.3037485
Standard basis: LANL2DZ (5D, 7F)
There are 18 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 12 symmetry adapted basis functions of B1 symmetry.
There are 8 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
42 basis functions, 66 primitive gaussians, 44 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 71.4373055385 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 42 RedAO= T NBF= 18 4 12 8
NBsUse= 42 1.00D-06 NBFU= 18 4 12 8
Defaulting to unpruned grid for atomic number 81.
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 (E') (E') (A1') (E") (E") (A1') (E') (E') (A1')
(E') (E') (A2") (E') (E') (E") (E") (A2')
Virtual (A1') (A2") (E') (E') (A2") (E') (E') (E") (E")
(A2') (E') (E') (A1') (E') (E') (A2") (E") (E")
(A1') (E') (E') (A1') (A1') (E') (E')
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 4.44D-02 ExpMax= 8.65D+00 ExpMxC= 8.65D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Defaulting to unpruned grid for atomic number 81.
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=1427276.
Defaulting to unpruned grid for atomic number 81.
SCF Done: E(RB3LYP) = -91.2181285073 A.U. after 7 cycles
Convg = 0.3521D-08 -V/T = 2.9656
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number 81.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 81 0.000000000 0.000000000 0.000000000
2 35 -0.000001556 0.000000898 0.000000000
3 35 0.000000000 -0.000001796 0.000000000
4 35 0.000001556 0.000000898 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000001796 RMS 0.000000898
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000001796 RMS 0.000001176
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= -5.22D-05 DEPred=-5.63D-05 R= 9.28D-01
SS= 1.41D+00 RLast= 3.61D-02 DXNew= 5.0454D-01 1.0834D-01
Trust test= 9.28D-01 RLast= 3.61D-02 DXMaxT set to 3.00D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.09519
R2 -0.00783 0.09519
R3 -0.00783 -0.00783 0.09519
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 0.00230
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.07952 0.10302 0.10302 0.25000
Eigenvalues --- 0.25000
RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03
Quartic linear search produced a step of -0.00106.
Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 8.44D-13 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 5.00957 0.00000 0.00002 0.00000 0.00002 5.00960
R2 5.00957 0.00000 0.00002 0.00000 0.00002 5.00960
R3 5.00957 0.00000 0.00002 0.00000 0.00002 5.00960
A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000022 0.001800 YES
RMS Displacement 0.000014 0.001200 YES
Predicted change in Energy=-6.082801D-11
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 2.651 -DE/DX = 0.0 !
! R2 R(1,3) 2.651 -DE/DX = 0.0 !
! R3 R(1,4) 2.651 -DE/DX = 0.0 !
! A1 A(2,1,3) 120.0 -DE/DX = 0.0 !
! A2 A(2,1,4) 120.0 -DE/DX = 0.0 !
! A3 A(3,1,4) 120.0 -DE/DX = 0.0 !
! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 81 0 0.000000 0.000000 0.000000
2 35 0 -2.295792 1.325476 0.000000
3 35 0 0.000000 -2.650953 0.000000
4 35 0 2.295792 1.325476 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Tl 0.000000
2 Br 2.650953 0.000000
3 Br 2.650953 4.591584 0.000000
4 Br 2.650953 4.591584 4.591584 0.000000
Stoichiometry Br3Tl
Framework group D3H[O(Tl),3C2(Br)]
Deg. of freedom 1
Full point group D3H NOp 12
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 81 0 0.000000 0.000000 0.000000
2 35 0 0.000000 2.650953 0.000000
3 35 0 2.295792 -1.325476 0.000000
4 35 0 -2.295792 -1.325476 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6074970 0.6074970 0.3037485
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (E') (E') (A1') (E") (E") (A1') (E') (E') (A1')
(E') (E') (A2") (E") (E") (E') (E') (A2')
Virtual (A1') (A2") (E') (E') (A2") (E') (E') (E") (E")
(E') (E') (A2') (A1') (E') (E') (A2") (E") (E")
(A1') (E') (E') (A1') (A1') (E') (E')
The electronic state is 1-A1'.
Alpha occ. eigenvalues -- -0.86511 -0.86511 -0.86089 -0.85379 -0.85379
Alpha occ. eigenvalues -- -0.76896 -0.75847 -0.75847 -0.46888 -0.35597
Alpha occ. eigenvalues -- -0.35597 -0.32778 -0.31487 -0.31487 -0.31482
Alpha occ. eigenvalues -- -0.31482 -0.31093
Alpha virt. eigenvalues -- -0.18786 -0.08859 -0.00119 -0.00119 0.13191
Alpha virt. eigenvalues -- 0.14340 0.14340 0.48263 0.48263 0.51710
Alpha virt. eigenvalues -- 0.51710 0.51920 0.53229 0.54091 0.54091
Alpha virt. eigenvalues -- 0.56384 1.27974 1.27974 1.28964 1.31982
Alpha virt. eigenvalues -- 1.31982 8.40911 17.75949 18.29790 18.29790
Condensed to atoms (all electrons):
1 2 3 4
1 Tl 11.521254 0.235053 0.235053 0.235053
2 Br 0.235053 7.038081 -0.007636 -0.007636
3 Br 0.235053 -0.007636 7.038081 -0.007636
4 Br 0.235053 -0.007636 -0.007636 7.038081
Mulliken atomic charges:
1
1 Tl 0.773586
2 Br -0.257862
3 Br -0.257862
4 Br -0.257862
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Tl 0.773586
2 Br -0.257862
3 Br -0.257862
4 Br -0.257862
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 691.9196
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= -77.7498 YY= -77.7498 ZZ= -66.3060
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -3.8146 YY= -3.8146 ZZ= 7.6292
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -5.7925 ZZZ= 0.0000 XYY= 0.0000
XXY= 5.7925 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1097.0978 YYYY= -1097.0978 ZZZZ= -95.3066 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -365.6993 XXZZ= -202.1676 YYZZ= -202.1676
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.143730553849D+01 E-N=-3.440351970729D+02 KE= 4.640812445501D+01
Symmetry A1 KE= 1.815312670898D+01
Symmetry A2 KE= 7.879035003750D+00
Symmetry B1 KE= 1.133703618661D+01
Symmetry B2 KE= 9.038926555666D+00
1|1|UNPC-CHWS-LAP48|FOpt|RB3LYP|LANL2DZ|Br3Tl1|RG1709|06-Mar-2012|0||#
opt b3lyp/lanl2dz geom=connectivity||TlBr3_optimisation||0,1|Tl,0.,0.
,0.|Br,-2.2957922446,1.3254762726,0.|Br,-0.0000000019,-2.650952542,0.|
Br,2.2957922465,1.3254762693,0.||Version=IA32W-G09RevB.01|State=1-A1'|
HF=-91.2181285|RMSD=3.521e-009|RMSF=8.982e-007|Dipole=0.,0.,0.|Quadrup
ole=-2.8360579,-2.8360579,5.6721158,0.,0.,0.|PG=D03H [O(Tl1),3C2(Br1)]
||@
NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE.
-- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 06:36:39 2012.
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