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Entering Gaussian System, Link 0=/opt/cluster/programs/g09/g09_d.01/g09//g09
Input=/home/boittier/MDCM/big_basis_set/water/water_opt_freq.com
Output=/scratch/boittier/water_opt_freq/water_opt_freq.out
Initial command:
/opt/cluster/programs/g09/g09_d.01/g09/l1.exe "/scratch/boittier/water_opt_freq/Gau-177234.inp" -scrdir="/scratch/boittier/water_opt_freq/"
Entering Link 1 = /opt/cluster/programs/g09/g09_d.01/g09/l1.exe PID= 177235.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.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, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
20-Aug-2020
******************************************
%chk=water_opt.chk
%nproc=8
Will use up to 8 processors via shared memory.
%mem=16GB
-------------------------------------
#p B2PLYPD3/Def2QZVP opt freq=NoRaman
-------------------------------------
1/18=20,19=15,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=45,7=101,11=9,16=1,25=1,30=1,71=1,74=-60/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,10=1/1;
9/15=2,16=-3/6;
10/5=1/2;
6/7=2,8=2,9=2,10=2/1;
7/12=2/1,2,3,16;
1/18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=45,7=101,11=9,16=1,25=1,30=1,71=1,74=-60/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
8/6=4,10=1/1;
9/15=2,16=-3/6;
10/5=1/2;
7/12=2/1,2,3,16;
1/18=20,19=15/3(-8);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
Leave Link 1 at Thu Aug 20 12:36:29 2020, MaxMem= 2147483648 cpu: 0.8
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l101.exe)
---------
water_opt
---------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O -5.31717 -0.75103 0.91861
H -4.34717 -0.75103 0.91861
H -5.6405 0.1484 0.75313
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 16 1 1
AtmWgt= 15.9949146 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 8.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Aug 20 12:36:29 2020, MaxMem= 2147483648 cpu: 2.2
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.97 estimate D2E/DX2 !
! R2 R(1,3) 0.97 estimate D2E/DX2 !
! A1 A(2,1,3) 109.471 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Thu Aug 20 12:36:29 2020, MaxMem= 2147483648 cpu: 0.0
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -5.317170 -0.751030 0.918610
2 1 0 -4.347170 -0.751030 0.918610
3 1 0 -5.640500 0.148400 0.753130
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.970000 0.000000
3 H 0.970000 1.584001 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
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 8 0 0.000000 0.000000 0.112006
2 1 0 0.000000 -0.792001 -0.448025
3 1 0 0.000000 0.792001 -0.448025
---------------------------------------------------------------------
Rotational constants (GHZ): 900.1664263 399.7155442 276.8024491
Leave Link 202 at Thu Aug 20 12:36:29 2020, MaxMem= 2147483648 cpu: 0.1
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l301.exe)
Standard basis: def2QZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 56 symmetry adapted cartesian basis functions of A1 symmetry.
There are 19 symmetry adapted cartesian basis functions of A2 symmetry.
There are 27 symmetry adapted cartesian basis functions of B1 symmetry.
There are 40 symmetry adapted cartesian basis functions of B2 symmetry.
There are 44 symmetry adapted basis functions of A1 symmetry.
There are 17 symmetry adapted basis functions of A2 symmetry.
There are 23 symmetry adapted basis functions of B1 symmetry.
There are 33 symmetry adapted basis functions of B2 symmetry.
117 basis functions, 168 primitive gaussians, 142 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.0627723034 Hartrees.
IExCor= 419 DFT=T Ex+Corr=B2PLYPD3 ExCW=0 ScaHFX= 0.530000
ScaDFX= 0.470000 0.470000 0.730000 0.730000 ScalE2= 0.270000 0.270000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0002342034 Hartrees.
Nuclear repulsion after empirical dispersion term = 9.0625381001 Hartrees.
Leave Link 301 at Thu Aug 20 12:36:29 2020, MaxMem= 2147483648 cpu: 0.4
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 703 NPrTT= 1591 LenC2= 704 LenP2D= 1541.
LDataN: DoStor=T MaxTD1= 8 Len= 415
NBasis= 117 RedAO= T EigKep= 4.85D-04 NBF= 44 17 23 33
NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 44 17 23 33
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 142 142 142 142 142 MxSgAt= 3 MxSgA2= 3.
Leave Link 302 at Thu Aug 20 12:36:29 2020, MaxMem= 2147483648 cpu: 1.5
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Aug 20 12:36:29 2020, MaxMem= 2147483648 cpu: 0.2
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l401.exe)
ExpMin= 8.03D-02 ExpMax= 1.17D+05 ExpMxC= 1.13D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 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
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -76.5067029525992
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1)
(A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B1)
(A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1)
(B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1)
(A1) (B1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2)
(A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2)
(A2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (B2)
(B2) (A1) (B1) (A1) (B1) (A2) (B2) (A2) (A1) (B2)
(A1) (A2) (B1) (B2) (B2) (A1) (B1) (A1) (A1) (A2)
(B2) (A1) (A2) (B2) (B1) (B1) (A1) (B1) (A1) (A2)
(B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1)
(A1) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Thu Aug 20 12:36:29 2020, MaxMem= 2147483648 cpu: 1.4
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in symmetry-blocked form, NReq=29962309.
IVT= 81430 IEndB= 81430 NGot= 2147483648 MDV= 2141350613
LenX= 2141350613 LenY= 2141330008
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.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -76.2472409355636
DIIS: error= 7.12D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -76.2472409355636 IErMin= 1 ErrMin= 7.12D-02
ErrMax= 7.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-01 BMatP= 1.67D-01
IDIUse=3 WtCom= 2.88D-01 WtEn= 7.12D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.294 Goal= None Shift= 0.000
GapD= 0.294 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.36D-03 MaxDP=7.17D-02 OVMax= 1.71D-01
Cycle 2 Pass 0 IDiag 1:
E= -76.2852967695376 Delta-E= -0.038055833974 Rises=F Damp=T
DIIS: error= 1.48D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -76.2852967695376 IErMin= 2 ErrMin= 1.48D-02
ErrMax= 1.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-02 BMatP= 1.67D-01
IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01
Coeff-Com: 0.168D-01 0.983D+00
Coeff-En: 0.141D+00 0.859D+00
Coeff: 0.352D-01 0.965D+00
Gap= 0.442 Goal= None Shift= 0.000
RMSDP=3.38D-04 MaxDP=1.23D-02 DE=-3.81D-02 OVMax= 1.02D-01
Cycle 3 Pass 0 IDiag 1:
E= -76.3336316131675 Delta-E= -0.048334843630 Rises=F Damp=F
DIIS: error= 5.49D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -76.3336316131675 IErMin= 3 ErrMin= 5.49D-03
ErrMax= 5.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-04 BMatP= 1.07D-02
IDIUse=3 WtCom= 9.45D-01 WtEn= 5.49D-02
Coeff-Com: -0.571D-01 0.764D-01 0.981D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.539D-01 0.722D-01 0.982D+00
Gap= 0.441 Goal= None Shift= 0.000
RMSDP=8.50D-05 MaxDP=2.58D-03 DE=-4.83D-02 OVMax= 6.69D-03
Cycle 4 Pass 0 IDiag 1:
E= -76.3340339715229 Delta-E= -0.000402358355 Rises=F Damp=F
DIIS: error= 6.04D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -76.3340339715229 IErMin= 4 ErrMin= 6.04D-04
ErrMax= 6.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-06 BMatP= 5.80D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.04D-03
Coeff-Com: 0.221D-03-0.568D-02 0.792D-01 0.926D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.219D-03-0.565D-02 0.787D-01 0.927D+00
Gap= 0.442 Goal= None Shift= 0.000
RMSDP=1.25D-05 MaxDP=4.31D-04 DE=-4.02D-04 OVMax= 8.63D-04
Cycle 5 Pass 0 IDiag 1:
E= -76.3340385910520 Delta-E= -0.000004619529 Rises=F Damp=F
DIIS: error= 8.35D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -76.3340385910520 IErMin= 5 ErrMin= 8.35D-05
ErrMax= 8.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-08 BMatP= 6.89D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.234D-02-0.345D-02-0.341D-01-0.499D-02 0.104D+01
Coeff: 0.234D-02-0.345D-02-0.341D-01-0.499D-02 0.104D+01
Gap= 0.442 Goal= None Shift= 0.000
RMSDP=2.96D-06 MaxDP=9.12D-05 DE=-4.62D-06 OVMax= 2.06D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 6 Pass 1 IDiag 1:
E= -76.3340322725575 Delta-E= 0.000006318494 Rises=F Damp=F
DIIS: error= 1.41D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -76.3340322725575 IErMin= 1 ErrMin= 1.41D-05
ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 1.45D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.442 Goal= None Shift= 0.000
RMSDP=2.96D-06 MaxDP=9.12D-05 DE= 6.32D-06 OVMax= 4.46D-05
Cycle 7 Pass 1 IDiag 1:
E= -76.3340322788536 Delta-E= -0.000000006296 Rises=F Damp=F
DIIS: error= 9.85D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -76.3340322788536 IErMin= 2 ErrMin= 9.85D-06
ErrMax= 9.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 1.45D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.962D-01 0.904D+00
Coeff: 0.962D-01 0.904D+00
Gap= 0.442 Goal= None Shift= 0.000
RMSDP=2.33D-07 MaxDP=7.67D-06 DE=-6.30D-09 OVMax= 2.26D-05
Cycle 8 Pass 1 IDiag 1:
E= -76.3340322794082 Delta-E= -0.000000000555 Rises=F Damp=F
DIIS: error= 6.59D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -76.3340322794082 IErMin= 3 ErrMin= 6.59D-06
ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-10 BMatP= 1.33D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.350D-01 0.466D+00 0.569D+00
Coeff: -0.350D-01 0.466D+00 0.569D+00
Gap= 0.442 Goal= None Shift= 0.000
RMSDP=1.05D-07 MaxDP=3.54D-06 DE=-5.55D-10 OVMax= 9.36D-06
Cycle 9 Pass 1 IDiag 1:
E= -76.3340322800747 Delta-E= -0.000000000666 Rises=F Damp=F
DIIS: error= 9.01D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -76.3340322800747 IErMin= 4 ErrMin= 9.01D-07
ErrMax= 9.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-12 BMatP= 9.94D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.673D-03-0.117D+00-0.820D-01 0.120D+01
Coeff: -0.673D-03-0.117D+00-0.820D-01 0.120D+01
Gap= 0.442 Goal= None Shift= 0.000
RMSDP=3.37D-08 MaxDP=9.57D-07 DE=-6.66D-10 OVMax= 2.53D-06
Cycle 10 Pass 1 IDiag 1:
E= -76.3340322800909 Delta-E= -0.000000000016 Rises=F Damp=F
DIIS: error= 1.03D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -76.3340322800909 IErMin= 5 ErrMin= 1.03D-07
ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-13 BMatP= 7.34D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.161D-02-0.413D-01-0.391D-01 0.190D+00 0.889D+00
Coeff: 0.161D-02-0.413D-01-0.391D-01 0.190D+00 0.889D+00
Gap= 0.442 Goal= None Shift= 0.000
RMSDP=3.62D-09 MaxDP=8.88D-08 DE=-1.62D-11 OVMax= 3.84D-07
SCF Done: E(RB2PLYPD3) = -76.3340322801 A.U. after 10 cycles
NFock= 10 Conv=0.36D-08 -V/T= 2.0034
KE= 7.607593538512D+01 PE=-1.989453399638D+02 EE= 3.747283419853D+01
Leave Link 502 at Thu Aug 20 12:36:31 2020, MaxMem= 2147483648 cpu: 9.9
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l801.exe)
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
ExpMin= 8.03D-02 ExpMax= 1.17D+05 ExpMxC= 1.13D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 6.78D-05
Largest core mixing into a valence orbital is 1.02D-05
Range of M.O.s used for correlation: 2 117
NBasis= 117 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 116 NOA= 4 NOB= 4 NVA= 112 NVB= 112
**** Warning!!: The largest alpha MO coefficient is 0.15728603D+02
Leave Link 801 at Thu Aug 20 12:36:31 2020, MaxMem= 2147483648 cpu: 0.4
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l906.exe)
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Frozen-core derivative calculation, NFC= 1 NFV= 0.
FulOut=F Deriv=T AODrv=T NAtomX= 3
MMem= 2213 MDisk= 4 MDiskD= 4
W3Min= 83070 MinDsk= 322995 NBas6D= 142
NBas2D= 10573 NTT= 10153 LW2= 9246618
MDV= 2147304949 MDiskM= 33572 NBas2p= 6828
Fully direct method using O(ONN) memory.
IMap= 1 2 3 4 5
JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1230298452D-01 E2= -0.1077741941D-01
alpha-beta T2 = 0.7151665061D-01 E2= -0.6868282103D-01
beta-beta T2 = 0.1230298452D-01 E2= -0.1077741941D-01
The integrals were generated 1 times.
E2(B2PLYPD3) = -0.9023765984D-01 E(B2PLYPD3) = -0.76424269939934D+02
Leave Link 906 at Thu Aug 20 12:36:33 2020, MaxMem= 2147483648 cpu: 13.2
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l1002.exe)
Minotr: Closed shell wavefunction.
Computing MP2/KS-MP2 derivatives.
Using Z-Vector for PSCF gradient.
Skipping F1 and S1 gradient terms here.
IDoAtm=111
Frozen-core window.
Direct CPHF calculation.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Using symmetry in CPHF.
Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum.
NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
MDV= 2147483498 using IRadAn= 0.
Using stored XC quadrature information.
Keep R1 ints in memory in symmetry-blocked form, NReq=29882361.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Solving linear equations separately, MaxMat= 0.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1.
LinEq1: Iter= 0 NonCon= 1 RMS=1.54D-03 Max=2.19D-02 NDo= 1
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=2.05D-04 Max=2.63D-03 NDo= 1
LinEq1: Iter= 2 NonCon= 1 RMS=1.57D-04 Max=2.10D-03 NDo= 1
LinEq1: Iter= 3 NonCon= 1 RMS=2.72D-05 Max=2.53D-04 NDo= 1
LinEq1: Iter= 4 NonCon= 1 RMS=4.86D-06 Max=4.09D-05 NDo= 1
LinEq1: Iter= 5 NonCon= 1 RMS=3.28D-07 Max=3.66D-06 NDo= 1
LinEq1: Iter= 6 NonCon= 1 RMS=3.17D-08 Max=3.65D-07 NDo= 1
LinEq1: Iter= 7 NonCon= 1 RMS=3.28D-09 Max=2.92D-08 NDo= 1
LinEq1: Iter= 8 NonCon= 1 RMS=3.31D-10 Max=4.76D-09 NDo= 1
LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-11 Max=3.34D-10 NDo= 1
Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
Leave Link 1002 at Thu Aug 20 12:36:34 2020, MaxMem= 2147483648 cpu: 10.4
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1)
(A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1)
(A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1)
(B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1)
(A1) (B1) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2)
(A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2)
(A2) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1)
(B2) (A1) (B1) (A1) (B1) (A2) (B2) (A2) (A1) (B2)
(A1) (A2) (B1) (B2) (B2) (A1) (B1) (A1) (A1) (A2)
(B2) (A1) (A2) (B2) (B1) (B1) (A1) (B1) (A1) (A2)
(B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1)
(A1) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -19.73100 -1.14821 -0.61608 -0.46408 -0.39748
Alpha virt. eigenvalues -- 0.04484 0.10019 0.27498 0.30457 0.31264
Alpha virt. eigenvalues -- 0.34587 0.43633 0.51176 0.55406 0.63555
Alpha virt. eigenvalues -- 0.65827 0.80411 0.93105 0.96325 1.04151
Alpha virt. eigenvalues -- 1.06414 1.31772 1.33900 1.35995 1.43892
Alpha virt. eigenvalues -- 1.44409 1.48564 1.83892 1.97027 2.03166
Alpha virt. eigenvalues -- 2.06959 2.12405 2.31732 2.33634 2.33849
Alpha virt. eigenvalues -- 2.38454 2.41420 2.56236 2.59618 2.70852
Alpha virt. eigenvalues -- 2.73970 2.98010 2.99077 3.10632 3.15276
Alpha virt. eigenvalues -- 3.31427 3.76792 3.90790 3.92041 3.94321
Alpha virt. eigenvalues -- 4.15030 4.16422 4.30984 4.31597 4.48854
Alpha virt. eigenvalues -- 4.66084 4.83801 4.92004 5.32069 5.39755
Alpha virt. eigenvalues -- 5.48970 5.87502 5.97369 6.05563 6.07437
Alpha virt. eigenvalues -- 6.37969 6.69330 6.77641 7.17514 7.22084
Alpha virt. eigenvalues -- 7.22571 7.24262 7.31860 7.39037 7.41956
Alpha virt. eigenvalues -- 7.45738 7.53772 7.80357 7.88872 7.90052
Alpha virt. eigenvalues -- 7.92326 7.99254 8.07487 8.16558 8.36607
Alpha virt. eigenvalues -- 8.61765 8.67331 8.83640 8.84324 8.99636
Alpha virt. eigenvalues -- 9.14112 9.81748 9.89060 10.32985 10.53175
Alpha virt. eigenvalues -- 10.85396 10.91145 11.02057 11.16820 11.30051
Alpha virt. eigenvalues -- 11.47484 11.56538 11.90594 11.92685 12.01639
Alpha virt. eigenvalues -- 12.11660 12.28611 12.84799 13.58909 13.69719
Alpha virt. eigenvalues -- 13.72770 14.21367 14.60664 16.70845 16.76995
Alpha virt. eigenvalues -- 48.70093 254.43241
Condensed to atoms (all electrons):
1 2 3
1 O 7.784881 0.339124 0.339124
2 H 0.339124 0.450556 -0.021246
3 H 0.339124 -0.021246 0.450556
Mulliken charges:
1
1 O -0.463129
2 H 0.231565
3 H 0.231565
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
Electronic spatial extent (au): <R**2>= 19.8082
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.8915 Tot= 1.8915
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.6290 YY= -4.1020 ZZ= -6.4757
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.5601 YY= 1.9669 ZZ= -0.4068
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0740 XYY= 0.0000
XXY= 0.0000 XXZ= -0.2669 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.4025 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -6.8178 YYYY= -6.1096 ZZZZ= -7.4427 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.5445 XXZZ= -2.4219 YYZZ= -1.9800
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.062538100056D+00 E-N=-1.989453396546D+02 KE= 7.607593538512D+01
Symmetry A1 KE= 6.796450277725D+01
Symmetry A2 KE=-7.055204856436D-20
Symmetry B1 KE= 4.513599180359D+00
Symmetry B2 KE= 3.597833427515D+00
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Aug 20 12:36:34 2020, MaxMem= 2147483648 cpu: 1.2
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 2.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 703 NPrTT= 1591 LenC2= 704 LenP2D= 1541.
LDataN: DoStor=T MaxTD1= 9 Len= 602
Leave Link 701 at Thu Aug 20 12:36:35 2020, MaxMem= 2147483648 cpu: 1.6
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Aug 20 12:36:35 2020, MaxMem= 2147483648 cpu: 0.1
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=10002127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=10002127 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Leave Link 703 at Thu Aug 20 12:36:36 2020, MaxMem= 2147483648 cpu: 11.8
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l716.exe)
Dipole = 5.13068605D-17-8.88178420D-16-7.25668959D-01
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 0.002002847 0.002785687 -0.000512519
2 1 -0.013496766 0.007296886 -0.001342504
3 1 0.011493919 -0.010082573 0.001855024
-------------------------------------------------------------------
Cartesian Forces: Max 0.013496766 RMS 0.007351895
Leave Link 716 at Thu Aug 20 12:36:36 2020, MaxMem= 2147483648 cpu: 0.2
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.013599938 RMS 0.013531244
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .13531D-01 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 A1
R1 0.53377
R2 0.00000 0.53377
A1 0.00000 0.00000 0.16000
ITU= 0
Eigenvalues --- 0.16000 0.53377 0.53377
RFO step: Lambda=-1.82319501D-03 EMin= 1.60000000D-01
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.05766787 RMS(Int)= 0.00147951
Iteration 2 RMS(Cart)= 0.00104369 RMS(Int)= 0.00000053
Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 6.26D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
ClnCor: largest displacement from symmetrization is 4.49D-15 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.83303 -0.01350 0.00000 -0.02520 -0.02520 1.80783
R2 1.83303 -0.01350 0.00000 -0.02520 -0.02520 1.80783
A1 1.91063 -0.01360 0.00000 -0.08404 -0.08404 1.82659
Item Value Threshold Converged?
Maximum Force 0.013600 0.000450 NO
RMS Force 0.013531 0.000300 NO
Maximum Displacement 0.062621 0.001800 NO
RMS Displacement 0.057975 0.001200 NO
Predicted change in Energy=-9.191934D-04
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Thu Aug 20 12:36:36 2020, MaxMem= 2147483648 cpu: 0.5
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -5.326649 -0.764214 0.921036
2 1 0 -4.370828 -0.724689 0.913764
3 1 0 -5.607362 0.135243 0.755551
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.956665 0.000000
3 H 0.956665 1.514441 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
RotChk: IX=3 Diff= 6.61D-16
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 8 0 0.000000 0.000000 0.116932
2 1 0 0.000000 -0.757220 -0.467727
3 1 0 0.000000 0.757220 -0.467727
---------------------------------------------------------------------
Rotational constants (GHZ): 825.9303360 437.2779219 285.9078055
Leave Link 202 at Thu Aug 20 12:36:36 2020, MaxMem= 2147483648 cpu: 0.0
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l301.exe)
Standard basis: def2QZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 56 symmetry adapted cartesian basis functions of A1 symmetry.
There are 19 symmetry adapted cartesian basis functions of A2 symmetry.
There are 27 symmetry adapted cartesian basis functions of B1 symmetry.
There are 40 symmetry adapted cartesian basis functions of B2 symmetry.
There are 44 symmetry adapted basis functions of A1 symmetry.
There are 17 symmetry adapted basis functions of A2 symmetry.
There are 23 symmetry adapted basis functions of B1 symmetry.
There are 33 symmetry adapted basis functions of B2 symmetry.
117 basis functions, 168 primitive gaussians, 142 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.1997875862 Hartrees.
IExCor= 419 DFT=T Ex+Corr=B2PLYPD3 ExCW=0 ScaHFX= 0.530000
ScaDFX= 0.470000 0.470000 0.730000 0.730000 ScalE2= 0.270000 0.270000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0002342869 Hartrees.
Nuclear repulsion after empirical dispersion term = 9.1995532994 Hartrees.
Leave Link 301 at Thu Aug 20 12:36:36 2020, MaxMem= 2147483648 cpu: 0.4
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 703 NPrTT= 1591 LenC2= 704 LenP2D= 1543.
LDataN: DoStor=T MaxTD1= 8 Len= 415
NBasis= 117 RedAO= T EigKep= 4.47D-04 NBF= 44 17 23 33
NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 44 17 23 33
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 142 142 142 142 142 MxSgAt= 3 MxSgA2= 3.
Leave Link 302 at Thu Aug 20 12:36:37 2020, MaxMem= 2147483648 cpu: 1.4
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Aug 20 12:36:37 2020, MaxMem= 2147483648 cpu: 0.2
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l401.exe)
Initial guess from the checkpoint file: "water_opt.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1)
(A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1)
(A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1)
(A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1)
(A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2)
(A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1)
(B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1)
(B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1)
(B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2)
(B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2)
(B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2)
(B2) (B2)
The electronic state of the initial guess is 1-A1.
Generating alternative initial guess.
ExpMin= 8.03D-02 ExpMax= 1.17D+05 ExpMxC= 1.13D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 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
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -76.5079294949485
Leave Link 401 at Thu Aug 20 12:36:37 2020, MaxMem= 2147483648 cpu: 2.0
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in symmetry-blocked form, NReq=29962309.
IVT= 81430 IEndB= 81430 NGot= 2147483648 MDV= 2141350613
LenX= 2141350613 LenY= 2141330008
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.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -76.3348333895258
DIIS: error= 3.30D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -76.3348333895258 IErMin= 1 ErrMin= 3.30D-03
ErrMax= 3.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-04 BMatP= 6.27D-04
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.30D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.342 Goal= None Shift= 0.000
GapD= 2.342 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.28D-04 MaxDP=2.95D-03 OVMax= 8.49D-03
Cycle 2 Pass 0 IDiag 1:
E= -76.3351696360954 Delta-E= -0.000336246570 Rises=F Damp=F
DIIS: error= 1.37D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -76.3351696360954 IErMin= 2 ErrMin= 1.37D-03
ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-05 BMatP= 6.27D-04
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02
Coeff-Com: 0.672D-01 0.933D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.663D-01 0.934D+00
Gap= 0.443 Goal= None Shift= 0.000
RMSDP=5.09D-05 MaxDP=2.14D-03 DE=-3.36D-04 OVMax= 2.72D-03
Cycle 3 Pass 0 IDiag 1:
E= -76.3351757430727 Delta-E= -0.000006106977 Rises=F Damp=F
DIIS: error= 1.16D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -76.3351757430727 IErMin= 3 ErrMin= 1.16D-03
ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-05 BMatP= 4.14D-05
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02
Coeff-Com: -0.280D-01 0.490D+00 0.538D+00
Coeff-En: 0.000D+00 0.437D+00 0.563D+00
Coeff: -0.276D-01 0.489D+00 0.538D+00
Gap= 0.445 Goal= None Shift= 0.000
RMSDP=1.73D-05 MaxDP=4.12D-04 DE=-6.11D-06 OVMax= 1.37D-03
Cycle 4 Pass 0 IDiag 1:
E= -76.3351986710166 Delta-E= -0.000022927944 Rises=F Damp=F
DIIS: error= 3.70D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -76.3351986710166 IErMin= 4 ErrMin= 3.70D-05
ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 3.67D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.616D-03-0.352D-01-0.215D-01 0.106D+01
Coeff: -0.616D-03-0.352D-01-0.215D-01 0.106D+01
Gap= 0.445 Goal= None Shift= 0.000
RMSDP=5.17D-06 MaxDP=2.15D-04 DE=-2.29D-05 OVMax= 1.29D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 5 Pass 1 IDiag 1:
E= -76.3351931636532 Delta-E= 0.000005507363 Rises=F Damp=F
DIIS: error= 1.51D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -76.3351931636532 IErMin= 1 ErrMin= 1.51D-05
ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 1.14D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.445 Goal= None Shift= 0.000
RMSDP=5.17D-06 MaxDP=2.15D-04 DE= 5.51D-06 OVMax= 2.40D-05
Cycle 6 Pass 1 IDiag 1:
E= -76.3351931662980 Delta-E= -0.000000002645 Rises=F Damp=F
DIIS: error= 2.81D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -76.3351931662980 IErMin= 2 ErrMin= 2.81D-06
ErrMax= 2.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 1.14D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.186D-01 0.981D+00
Coeff: 0.186D-01 0.981D+00
Gap= 0.445 Goal= None Shift= 0.000
RMSDP=2.35D-07 MaxDP=1.05D-05 DE=-2.64D-09 OVMax= 7.55D-06
Cycle 7 Pass 1 IDiag 1:
E= -76.3351931663781 Delta-E= -0.000000000080 Rises=F Damp=F
DIIS: error= 2.13D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -76.3351931663781 IErMin= 3 ErrMin= 2.13D-06
ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 2.35D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.971D-02 0.440D+00 0.569D+00
Coeff: -0.971D-02 0.440D+00 0.569D+00
Gap= 0.445 Goal= None Shift= 0.000
RMSDP=4.12D-08 MaxDP=1.01D-06 DE=-8.01D-11 OVMax= 3.65D-06
Cycle 8 Pass 1 IDiag 1:
E= -76.3351931664729 Delta-E= -0.000000000095 Rises=F Damp=F
DIIS: error= 5.96D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -76.3351931664729 IErMin= 4 ErrMin= 5.96D-07
ErrMax= 5.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-12 BMatP= 1.52D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.477D-02 0.535D-01 0.180D+00 0.771D+00
Coeff: -0.477D-02 0.535D-01 0.180D+00 0.771D+00
Gap= 0.445 Goal= None Shift= 0.000
RMSDP=1.67D-08 MaxDP=7.05D-07 DE=-9.48D-11 OVMax= 7.36D-07
Cycle 9 Pass 1 IDiag 1:
E= -76.3351931664773 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 7.60D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -76.3351931664773 IErMin= 5 ErrMin= 7.60D-08
ErrMax= 7.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-14 BMatP= 5.51D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.131D-02-0.357D-01-0.592D-01-0.100D+00 0.119D+01
Coeff: 0.131D-02-0.357D-01-0.592D-01-0.100D+00 0.119D+01
Gap= 0.445 Goal= None Shift= 0.000
RMSDP=7.49D-09 MaxDP=2.85D-07 DE=-4.33D-12 OVMax= 3.40D-07
SCF Done: E(RB2PLYPD3) = -76.3351931665 A.U. after 9 cycles
NFock= 9 Conv=0.75D-08 -V/T= 2.0026
KE= 7.613405976313D+01 PE=-1.992347491663D+02 EE= 3.756594293738D+01
Leave Link 502 at Thu Aug 20 12:36:38 2020, MaxMem= 2147483648 cpu: 9.0
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l801.exe)
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
ExpMin= 8.03D-02 ExpMax= 1.17D+05 ExpMxC= 1.13D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 6.76D-05
Largest core mixing into a valence orbital is 9.89D-06
Range of M.O.s used for correlation: 2 117
NBasis= 117 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 116 NOA= 4 NOB= 4 NVA= 112 NVB= 112
**** Warning!!: The largest alpha MO coefficient is 0.15840830D+02
Leave Link 801 at Thu Aug 20 12:36:38 2020, MaxMem= 2147483648 cpu: 0.4
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l906.exe)
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Frozen-core derivative calculation, NFC= 1 NFV= 0.
FulOut=F Deriv=T AODrv=T NAtomX= 3
MMem= 2213 MDisk= 4 MDiskD= 4
W3Min= 83070 MinDsk= 322995 NBas6D= 142
NBas2D= 10573 NTT= 10153 LW2= 9246618
MDV= 2147304949 MDiskM= 33572 NBas2p= 6828
Fully direct method using O(ONN) memory.
IMap= 1 2 3 4 5
JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1214767865D-01 E2= -0.1074314783D-01
alpha-beta T2 = 0.7042590810D-01 E2= -0.6844055200D-01
beta-beta T2 = 0.1214767865D-01 E2= -0.1074314783D-01
The integrals were generated 1 times.
E2(B2PLYPD3) = -0.8992684766D-01 E(B2PLYPD3) = -0.76425120014141D+02
Leave Link 906 at Thu Aug 20 12:36:40 2020, MaxMem= 2147483648 cpu: 13.2
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l1002.exe)
Minotr: Closed shell wavefunction.
Computing MP2/KS-MP2 derivatives.
Using Z-Vector for PSCF gradient.
Skipping F1 and S1 gradient terms here.
IDoAtm=111
Frozen-core window.
Direct CPHF calculation.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Using symmetry in CPHF.
Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum.
NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
MDV= 2147483498 using IRadAn= 0.
Using stored XC quadrature information.
Keep R1 ints in memory in symmetry-blocked form, NReq=29882361.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Solving linear equations separately, MaxMat= 0.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1.
LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=2.14D-02 NDo= 1
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=2.01D-04 Max=2.62D-03 NDo= 1
LinEq1: Iter= 2 NonCon= 1 RMS=1.51D-04 Max=2.02D-03 NDo= 1
LinEq1: Iter= 3 NonCon= 1 RMS=2.78D-05 Max=2.50D-04 NDo= 1
LinEq1: Iter= 4 NonCon= 1 RMS=4.91D-06 Max=4.10D-05 NDo= 1
LinEq1: Iter= 5 NonCon= 1 RMS=3.23D-07 Max=3.45D-06 NDo= 1
LinEq1: Iter= 6 NonCon= 1 RMS=3.08D-08 Max=3.61D-07 NDo= 1
LinEq1: Iter= 7 NonCon= 1 RMS=3.27D-09 Max=3.07D-08 NDo= 1
LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-10 Max=4.40D-09 NDo= 1
LinEq1: Iter= 9 NonCon= 0 RMS=2.76D-11 Max=3.07D-10 NDo= 1
Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
Leave Link 1002 at Thu Aug 20 12:36:41 2020, MaxMem= 2147483648 cpu: 10.4
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 2.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 703 NPrTT= 1591 LenC2= 704 LenP2D= 1543.
LDataN: DoStor=T MaxTD1= 9 Len= 602
Leave Link 701 at Thu Aug 20 12:36:41 2020, MaxMem= 2147483648 cpu: 1.6
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Aug 20 12:36:41 2020, MaxMem= 2147483648 cpu: 0.1
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=10002127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=10002127 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Leave Link 703 at Thu Aug 20 12:36:43 2020, MaxMem= 2147483648 cpu: 11.8
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l716.exe)
Dipole =-1.01373342D-17 2.22044605D-16-7.51679182D-01
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -0.001081879 -0.001504745 0.000276848
2 1 0.002030898 -0.000283800 0.000052215
3 1 -0.000949019 0.001788546 -0.000329062
-------------------------------------------------------------------
Cartesian Forces: Max 0.002030898 RMS 0.001151183
Leave Link 716 at Thu Aug 20 12:36:43 2020, MaxMem= 2147483648 cpu: 0.2
(Enter /opt/cluster/programs/g09/g09_d.01/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.002016983 RMS 0.001692402
Search for a local minimum.
Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .16924D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -8.50D-04 DEPred=-9.19D-04 R= 9.25D-01
TightC=F SS= 1.41D+00 RLast= 9.13D-02 DXNew= 5.0454D-01 2.7386D-01
Trust test= 9.25D-01 RLast= 9.13D-02 DXMaxT set to 3.00D-01
The second derivative matrix:
R1 R2 A1
R1 0.55516
R2 0.02139 0.55516
A1 0.01172 0.01172 0.16283
ITU= 1 0