File:BH3 opitimisation1.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\BH3_opt.chk
-----------------------------------
# opt b3lyp/3-21g 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=5,11=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=5,11=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;
----------------
BH3 Optimisation
----------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
B -1.29503 0.38593 0.
H 0.20497 0.38593 0.
H -2.04503 1.68497 0.
H -2.04503 -0.9131 0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5 estimate D2E/DX2 !
! R2 R(1,3) 1.5 estimate D2E/DX2 !
! R3 R(1,4) 1.5 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 5 0 -1.295026 0.385935 0.000000
2 1 0 0.204974 0.385935 0.000000
3 1 0 -2.045026 1.684973 0.000000
4 1 0 -2.045026 -0.913103 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 B 0.000000
2 H 1.500000 0.000000
3 H 1.500000 2.598076 0.000000
4 H 1.500000 2.598076 2.598076 0.000000
Stoichiometry BH3
Framework group D3H[O(B),3C2(H)]
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 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.500000 0.000000
3 1 0 1.299038 -0.750000 0.000000
4 1 0 -1.299038 -0.750000 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 148.5792890 148.5792890 74.2896445
Standard basis: 3-21G (6D, 7F)
There are 9 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 2 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.
15 basis functions, 24 primitive gaussians, 15 cartesian basis functions
4 alpha electrons 4 beta electrons
nuclear repulsion energy 5.9028132936 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 15 RedAO= T NBF= 9 0 4 2
NBsUse= 15 1.00D-06 NBFU= 9 0 4 2
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (A1') (A1') (E') (E')
Virtual (A2") (A1') (E') (E') (E') (E') (A2") (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=913416.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -26.3829691164 A.U. after 9 cycles
Convg = 0.4153D-08 -V/T = 2.0350
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1') (A1') (E') (E')
Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1')
(E') (E')
The electronic state is 1-A1'.
Alpha occ. eigenvalues -- -6.81236 -0.47602 -0.32819 -0.32819
Alpha virt. eigenvalues -- -0.08769 0.04379 0.10608 0.10608 0.43533
Alpha virt. eigenvalues -- 0.43533 0.43717 0.71968 0.96026 1.01384
Alpha virt. eigenvalues -- 1.01384
Condensed to atoms (all electrons):
1 2 3 4
1 B 3.980453 0.349382 0.349382 0.349382
2 H 0.349382 0.665183 -0.012048 -0.012048
3 H 0.349382 -0.012048 0.665183 -0.012048
4 H 0.349382 -0.012048 -0.012048 0.665183
Mulliken atomic charges:
1
1 B -0.028597
2 H 0.009532
3 H 0.009532
4 H 0.009532
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 B 0.000000
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 45.3422
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= -10.1172 YY= -10.1172 ZZ= -8.3308
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.5955 YY= -0.5955 ZZ= 1.1910
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.6246 ZZZ= 0.0000 XYY= 0.0000
XXY= -0.6246 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -33.6329 YYYY= -33.6329 ZZZZ= -9.3052 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -11.2110 XXZZ= -7.7161 YYZZ= -7.7161
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.902813293557D+00 E-N=-7.130941033971D+01 KE= 2.549148106377D+01
Symmetry A1 KE= 2.429596494091D+01
Symmetry A2 KE= 0.000000000000D+00
Symmetry B1 KE= 1.195516122860D+00
Symmetry B2 KE= 1.881376293054D-33
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 5 0.000000000 0.000000000 0.000000000
2 1 -0.071036367 0.000000000 0.000000000
3 1 0.035518183 -0.061519298 0.000000000
4 1 0.035518183 0.061519298 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.071036367 RMS 0.035518183
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.071036367 RMS 0.046504218
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 0.11333
R2 0.00000 0.11333
R3 0.00000 0.00000 0.11333
A1 0.00000 0.00000 0.00000 0.16000
A2 0.00000 0.00000 0.00000 0.00000 0.16000
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 0.16000
D1 0.00000 0.00230
ITU= 0
Eigenvalues --- 0.00230 0.11333 0.11333 0.11333 0.16000
Eigenvalues --- 0.16000
RFO step: Lambda=-7.87958182D-02 EMin= 2.30000000D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.468
Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 3.64D-15 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.83459 -0.07104 0.00000 -0.17321 -0.17321 2.66138
R2 2.83459 -0.07104 0.00000 -0.17321 -0.17321 2.66138
R3 2.83459 -0.07104 0.00000 -0.17321 -0.17321 2.66138
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 0.071036 0.000450 NO
RMS Force 0.046504 0.000300 NO
Maximum Displacement 0.173205 0.001800 NO
RMS Displacement 0.113389 0.001200 NO
Predicted change in Energy=-3.181185D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 5 0 -1.295026 0.385935 0.000000
2 1 0 0.113318 0.385935 0.000000
3 1 0 -1.999198 1.605596 0.000000
4 1 0 -1.999198 -0.833727 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 B 0.000000
2 H 1.408344 0.000000
3 H 1.408344 2.439323 0.000000
4 H 1.408344 2.439323 2.439323 0.000000
Stoichiometry BH3
Framework group D3H[O(B),3C2(H)]
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 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.408344 0.000000
3 1 0 1.219662 -0.704172 0.000000
4 1 0 -1.219662 -0.704172 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 168.5479248 168.5479248 84.2739624
Standard basis: 3-21G (6D, 7F)
There are 9 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 2 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.
15 basis functions, 24 primitive gaussians, 15 cartesian basis functions
4 alpha electrons 4 beta electrons
nuclear repulsion energy 6.2869732673 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 15 RedAO= T NBF= 9 0 4 2
NBsUse= 15 1.00D-06 NBFU= 9 0 4 2
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 (A1') (A1') (E') (E')
Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1')
(E') (E')
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=913416.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -26.4176728339 A.U. after 9 cycles
Convg = 0.6278D-09 -V/T = 2.0305
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 5 0.000000000 0.000000000 0.000000000
2 1 -0.061463750 0.000000000 0.000000000
3 1 0.030731875 -0.053229169 0.000000000
4 1 0.030731875 0.053229169 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.061463750 RMS 0.030731875
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.061463750 RMS 0.040237470
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= -3.47D-02 DEPred=-3.18D-02 R= 1.09D+00
SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.09397
R2 -0.01935 0.09397
R3 -0.01935 -0.01935 0.09397
A1 0.00000 0.00000 0.00000 0.16000
A2 0.00000 0.00000 0.00000 0.00000 0.16000
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 0.16000
D1 0.00000 0.00230
ITU= 1 0
Use linear search instead of GDIIS.
Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled.
Quartic linear search produced a step of 2.00000.
Iteration 1 RMS(Cart)= 0.13093073 RMS(Int)= 0.09584795
Iteration 2 RMS(Cart)= 0.09584795 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.40D-15 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.66138 -0.06146 -0.34641 0.00000 -0.34641 2.31497
R2 2.66138 -0.06146 -0.34641 0.00000 -0.34641 2.31497
R3 2.66138 -0.06146 -0.34641 0.00000 -0.34641 2.31497
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 0.061464 0.000450 NO
RMS Force 0.040237 0.000300 NO
Maximum Displacement 0.346410 0.001800 NO
RMS Displacement 0.226779 0.001200 NO
Predicted change in Energy=-5.392685D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 5 0 -1.295026 0.385935 0.000000
2 1 0 -0.069994 0.385935 0.000000
3 1 0 -1.907541 1.446843 0.000000
4 1 0 -1.907541 -0.674974 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 B 0.000000
2 H 1.225031 0.000000
3 H 1.225031 2.121817 0.000000
4 H 1.225031 2.121817 2.121817 0.000000
Stoichiometry BH3
Framework group D3H[O(B),3C2(H)]
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 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.225031 0.000000
3 1 0 1.060908 -0.612516 0.000000
4 1 0 -1.060908 -0.612516 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 222.7646693 222.7646693 111.3823346
Standard basis: 3-21G (6D, 7F)
There are 9 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 2 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.
15 basis functions, 24 primitive gaussians, 15 cartesian basis functions
4 alpha electrons 4 beta electrons
nuclear repulsion energy 7.2277490451 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 15 RedAO= T NBF= 9 0 4 2
NBsUse= 15 1.00D-06 NBFU= 9 0 4 2
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 (A1') (A1') (E') (E')
Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1')
(E') (E')
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=913416.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -26.4610352784 A.U. after 9 cycles
Convg = 0.2184D-08 -V/T = 2.0162
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 5 0.000000000 0.000000000 0.000000000
2 1 -0.013768539 0.000000000 0.000000000
3 1 0.006884269 -0.011923904 0.000000000
4 1 0.006884269 0.011923904 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.013768539 RMS 0.006884269
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.013768539 RMS 0.009013624
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 -- RFO/linear search
Update second derivatives using D2CorX and points 2 3
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.12145
R2 0.00812 0.12145
R3 0.00812 0.00812 0.12145
A1 0.00000 0.00000 0.00000 0.16000
A2 0.00000 0.00000 0.00000 0.00000 0.16000
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 0.16000
D1 0.00000 0.00230
ITU= 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.11333 0.11333 0.13768 0.16000
Eigenvalues --- 0.16000
RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03
Quartic linear search produced a step of 0.17207.
Iteration 1 RMS(Cart)= 0.03902094 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 8.01D-15 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.31497 -0.01377 -0.05961 0.00000 -0.05961 2.25537
R2 2.31497 -0.01377 -0.05961 0.00000 -0.05961 2.25537
R3 2.31497 -0.01377 -0.05961 0.00000 -0.05961 2.25537
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 0.013769 0.000450 NO
RMS Force 0.009014 0.000300 NO
Maximum Displacement 0.059605 0.001800 NO
RMS Displacement 0.039021 0.001200 NO
Predicted change in Energy=-1.728291D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 5 0 -1.295026 0.385935 0.000000
2 1 0 -0.101536 0.385935 0.000000
3 1 0 -1.891771 1.419527 0.000000
4 1 0 -1.891771 -0.647658 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 B 0.000000
2 H 1.193490 0.000000
3 H 1.193490 2.067185 0.000000
4 H 1.193490 2.067185 2.067185 0.000000
Stoichiometry BH3
Framework group D3H[O(B),3C2(H)]
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 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.193490 0.000000
3 1 0 1.033592 -0.596745 0.000000
4 1 0 -1.033592 -0.596745 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 234.6948252 234.6948252 117.3474126
Standard basis: 3-21G (6D, 7F)
There are 9 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 2 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.
15 basis functions, 24 primitive gaussians, 15 cartesian basis functions
4 alpha electrons 4 beta electrons
nuclear repulsion energy 7.4187658784 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 15 RedAO= T NBF= 9 0 4 2
NBsUse= 15 1.00D-06 NBFU= 9 0 4 2
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 (A1') (A1') (E') (E')
Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1')
(E') (E')
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=913416.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -26.4622633796 A.U. after 8 cycles
Convg = 0.2252D-08 -V/T = 2.0128
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 5 0.000000000 0.000000000 0.000000000
2 1 0.000413434 0.000000000 0.000000000
3 1 -0.000206717 0.000358045 0.000000000
4 1 -0.000206717 -0.000358045 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000413434 RMS 0.000206717
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000413434 RMS 0.000270656
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
Update second derivatives using D2CorX and points 3 4
DE= -1.23D-03 DEPred=-1.73D-03 R= 7.11D-01
SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4853D-01 3.0972D-01
Trust test= 7.11D-01 RLast= 1.03D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.15486
R2 0.04153 0.15486
R3 0.04153 0.04153 0.15486
A1 0.00000 0.00000 0.00000 0.16000
A2 0.00000 0.00000 0.00000 0.00000 0.16000
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 0.16000
D1 0.00000 0.00230
ITU= 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.11333 0.11333 0.16000 0.16000
Eigenvalues --- 0.23793
RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03
Quartic linear search produced a step of -0.02701.
Iteration 1 RMS(Cart)= 0.00105389 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.31D-14 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.25537 0.00041 0.00161 0.00000 0.00161 2.25698
R2 2.25537 0.00041 0.00161 0.00000 0.00161 2.25698
R3 2.25537 0.00041 0.00161 0.00000 0.00161 2.25698
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 0.000413 0.000450 YES
RMS Force 0.000271 0.000300 YES
Maximum Displacement 0.001610 0.001800 YES
RMS Displacement 0.001054 0.001200 YES
Predicted change in Energy=-1.071764D-06
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1935 -DE/DX = 0.0004 !
! R2 R(1,3) 1.1935 -DE/DX = 0.0004 !
! R3 R(1,4) 1.1935 -DE/DX = 0.0004 !
! 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 5 0 -1.295026 0.385935 0.000000
2 1 0 -0.101536 0.385935 0.000000
3 1 0 -1.891771 1.419527 0.000000
4 1 0 -1.891771 -0.647658 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 B 0.000000
2 H 1.193490 0.000000
3 H 1.193490 2.067185 0.000000
4 H 1.193490 2.067185 2.067185 0.000000
Stoichiometry BH3
Framework group D3H[O(B),3C2(H)]
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 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.193490 0.000000
3 1 0 1.033592 -0.596745 0.000000
4 1 0 -1.033592 -0.596745 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 234.6948252 234.6948252 117.3474126
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1') (A1') (E') (E')
Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1')
(E') (E')
The electronic state is 1-A1'.
Alpha occ. eigenvalues -- -6.73023 -0.51778 -0.35689 -0.35689
Alpha virt. eigenvalues -- -0.07455 0.18879 0.18879 0.19236 0.40227
Alpha virt. eigenvalues -- 0.40227 0.46368 0.60743 1.09410 1.14318
Alpha virt. eigenvalues -- 1.14318
Condensed to atoms (all electrons):
1 2 3 4
1 B 3.849082 0.401227 0.401227 0.401227
2 H 0.401227 0.627952 -0.023383 -0.023383
3 H 0.401227 -0.023383 0.627952 -0.023383
4 H 0.401227 -0.023383 -0.023383 0.627952
Mulliken atomic charges:
1
1 B -0.052762
2 H 0.017587
3 H 0.017587
4 H 0.017587
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 B 0.000000
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 34.5012
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= -9.3114 YY= -9.3114 ZZ= -7.2571
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.6847 YY= -0.6847 ZZ= 1.3695
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0771 ZZZ= 0.0000 XYY= 0.0000
XXY= -0.0771 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -23.5184 YYYY= -23.5184 ZZZZ= -7.4069 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.8395 XXZZ= -5.3410 YYZZ= -5.3410
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.418765878431D+00 E-N=-7.497707202784D+01 KE= 2.612664831565D+01
Symmetry A1 KE= 2.468419488467D+01
Symmetry A2 KE= 0.000000000000D+00
Symmetry B1 KE= 1.442453430974D+00
Symmetry B2 KE= 2.255434393980D-33
1|1|UNPC-CHWS-LAP48|FOpt|RB3LYP|3-21G|B1H3|RG1709|06-Mar-2012|0||# opt
b3lyp/3-21g geom=connectivity||BH3 Optimisation||0,1|B,-1.29502575,0.
3859348112,0.|H,-0.1015361474,0.385934812,0.|H,-1.8917705519,1.4195271
259,0.|H,-1.8917705507,-0.6476575042,0.||Version=IA32W-G09RevB.01|Stat
e=1-A1'|HF=-26.4622634|RMSD=2.252e-009|RMSF=2.067e-004|Dipole=0.,0.,0.
|Quadrupole=-0.5090944,-0.5090944,1.0181888,0.,0.,0.|PG=D03H [O(B1),3C
2(H1)]||@
THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 01:03:04 2012.
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