Professional Documents
Culture Documents
Input=vdw.com
Output=vdw.log
Initial command:
/apps/gaussian/g09/l1.exe "/project/kinetics/fmutunga/vdw/Gau-7335.inp" -scrdir
="/project/kinetics/fmutunga/vdw/"
Entering Link 1 = /apps/gaussian/g09/l1.exe PID=
7336.
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,
and H4
Dist= 1.92D+00.
5
1
1
1.0078250 1.0078250
1
1
0.0000000 0.0000000
0.0000000 0.0000000
2.7928460 2.7928460
1.0000000 1.0000000
MaxMem= 536870912 cpu:
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
---------------------------!
Initial Parameters
!
! (Angstroms and Degrees) !
-------------------------------------------------! Name Definition
Value
Derivative Info.
!
------------------------------------------------------------------------------! R1
R(1,2)
1.1608
estimate D2E/DX2
R(1,3)
1.0593
estimate D2E/DX2
R(2,4)
2.8336
estimate D2E/DX2
R(4,5)
1.0143
estimate D2E/DX2
A(2,4,5)
116.7044
estimate D2E/DX2
L(2,1,3,5,-1)
180.0211
estimate D2E/DX2
L(1,2,4,5,-1)
183.9882
estimate D2E/DX2
L(2,1,3,5,-2)
179.8311
estimate D2E/DX2
L(1,2,4,5,-2)
191.3225
estimate D2E/DX2
!
! R2
!
! R3
!
! R4
!
! A1
!
! A2
!
! A3
!
! A4
!
! A5
!
------------------------------------------------------------------------------Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run=
100 maximum allowed number of steps=
100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:57:54 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.032667 -0.000667 -0.008666
2
7
0
1.089333
0.015333
0.288334
3
8
0
-1.056667 -0.014667 -0.279666
4
1
0
3.821450
0.288170
0.988662
5
1
0
4.207788 -0.421211
1.602062
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.160754 0.000000
3 O
1.059346 2.220099 0.000000
4 H
3.991530 2.833613 5.049395 0.000000
5 H
4.555520 3.411922 5.605414 1.014267 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.339783 -0.005758 -0.003646
2
7
0
-0.819897 -0.052175 -0.022016
3
8
0
1.398160
0.036155
0.013522
4
1
0
-3.635019 -0.366079
0.054885
5
1
0
-4.189465
0.482367
0.016571
--------------------------------------------------------------------Rotational constants (GHZ): 1164.8558848
7.0175547
6.9778081
Leave Link 202 at Fri Oct 30 15:57:54 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
69.9099383183 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0027893488 Hartrees.
Nuclear repulsion after empirical dispersion term =
69.9071489694 Hartree
s.
Leave Link 301 at Fri Oct 30 15:57:55 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 9.68D-04 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:57:55 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:57:55 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 402 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn=
1 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 NMtDT
0=
0
Petite list used in FoFCou.
Harris En= -185.763567866600
JPrj=0 DoOrth=F DoCkMO=F.
Leave Link 401 at Fri Oct 30 15:57:56 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** 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= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.696447814276
DIIS: error= 4.76D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.696447814276
IErMin= 1 ErrMin= 4.76D-02
ErrMax= 4.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 1.01D-01
1 N
0.677958
2 N -0.163765
3 O -0.511666
4 H
0.013935
5 H -0.016463
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N
0.677958
2 N -0.166292
3 O -0.511666
Electronic spatial extent (au): <R**2>=
227.5773
Charge=
0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=
1.0390
Y=
-0.0087
Z=
0.0168
Tot=
1.0392
Quadrupole moment (field-independent basis, Debye-Ang):
XX=
-20.8836 YY=
-16.7092 ZZ=
-17.1920
XY=
-0.2654 XZ=
-0.0566 YZ=
-0.0274
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=
-2.6220 YY=
1.5524 ZZ=
1.0696
XY=
-0.2654 XZ=
-0.0566 YZ=
-0.0274
Octapole moment (field-independent basis, Debye-Ang**2):
XXX=
13.8751 YYY=
0.0651 ZZZ=
-0.0193
XYY=
3.6963
XXY=
1.6126 XXZ=
-0.1049 XZZ=
5.6421
YZZ=
-0.0050
YYZ=
0.0091 XYZ=
0.0852
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=
-312.6828 YYYY=
-15.1302 ZZZZ=
-13.4562 X
XXY=
-10.7897
XXXZ=
0.8099 YYYX=
0.4636 YYYZ=
-0.0103 Z
ZZX=
0.3492
ZZZY=
-0.0083 XXYY=
-47.4472 XXZZ=
-54.9361 Y
YZZ=
-4.7818
XXYZ=
-0.2941 YYXZ=
0.0578 ZZXY=
0.2809
N-N= 6.990714896945D+01 E-N=-5.744728811255D+02 KE= 1.845120277230D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Oct 30 15:57:58 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:57:58 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:57:58 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:57:58 2015, MaxMem= 536870912 cpu:
.5
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 4.08791909D-01-3.41481803D-03 6.62903565D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.375667729
0.005382680
0.099348148
2
7
-0.037244347 -0.000409410 -0.010018629
3
8
-0.338979436 -0.004780055 -0.089647825
4
1
0.033538894 -0.062385438
0.053801935
5
1
-0.032982840
0.062192224 -0.053483629
------------------------------------------------------------------Cartesian Forces: Max
0.375667729 RMS
0.139333480
Leave Link 716 at Fri Oct 30 15:57:58 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.350665930 RMS
0.121209293
Search for a local minimum.
Step number 1 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .12121D+00 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.27302
R2
0.00000 2.24968
R3
0.00000 0.00000 0.01385
R4
0.00000 0.00000 0.00000 0.17190
A1
0.00000 0.00000 0.00000 0.00000 0.16000
A2
0.00000 0.00000 0.00000 0.00000 0.00000
A3
0.00000 0.00000 0.00000 0.00000 0.00000
A4
0.00000 0.00000 0.00000 0.00000 0.00000
A5
0.00000 0.00000 0.00000 0.00000 0.00000
A2
A3
A4
A5
A2
0.05801
A3
0.00000 0.00230
A4
0.00000 0.00000 0.05801
A5
0.00000 0.00000 0.00000 0.00230
ITU= 0
Eigenvalues --0.00230 0.00230 0.01385 0.05801 0.05801
Eigenvalues --0.16000 0.17190 1.27302 2.24968
RFO step: Lambda=-8.42698623D-02 EMin= 2.30000000D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.795
Iteration 1 RMS(Cart)= 0.05721069 RMS(Int)= 0.02475720
Iteration 2 RMS(Cart)= 0.01946198 RMS(Int)= 0.00004784
Iteration 3 RMS(Cart)= 0.00004946 RMS(Int)= 0.00000000
0 NMtDT
0
5
1
0
-4.128079
0.412315
0.016529
--------------------------------------------------------------------Rotational constants (GHZ): 1615.9124667
6.8841792
6.8566141
Leave Link 202 at Fri Oct 30 15:57:59 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.3921368781 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0026237733 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.3895131048 Hartree
s.
Leave Link 301 at Fri Oct 30 15:57:59 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.04D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:57:59 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:57:59 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999991 -0.004153 -0.000126
0.000975 Ang= -0.49 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 402 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn=
1 IDoV= 1 UseB2=F ITyADJ
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Gap=
0.333 Goal= None
Shift=
0.000
RMSDP=3.07D-06 MaxDP=4.41D-05 DE= 3.21D-06 OVMax= 4.26D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.820751118964
Delta-E=
0.000000006638 Rises=F Damp=F
DIIS: error= 1.58D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.820751125603
IErMin= 1 ErrMin= 6.45D-06
ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-08 BMatP= 2.52D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.703D+00 0.297D+00
Coeff:
0.703D+00 0.297D+00
Gap=
0.333 Goal= None
Shift=
0.000
RMSDP=1.81D-06 MaxDP=2.21D-05 DE= 6.64D-09 OVMax= 4.27D-05
Cycle 10 Pass 1 IDiag 1:
E= -185.820751127116
Delta-E=
-0.000000008152 Rises=F Damp=F
DIIS: error= 4.35D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.820751127116
IErMin= 3 ErrMin= 4.35D-06
ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.15D-10 BMatP= 2.52D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.208D+00 0.215D+00 0.577D+00
Coeff:
0.208D+00 0.215D+00 0.577D+00
Gap=
0.333 Goal= None
Shift=
0.000
RMSDP=5.22D-07 MaxDP=6.91D-06 DE=-8.15D-09 OVMax= 1.16D-05
Cycle 11 Pass 1 IDiag 1:
E= -185.820751127713
Delta-E=
-0.000000000597 Rises=F Damp=F
DIIS: error= 2.39D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.820751127713
IErMin= 4 ErrMin= 2.39D-06
ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-10 BMatP= 9.15D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.186D-01 0.994D-01 0.412D+00 0.470D+00
Coeff:
0.186D-01 0.994D-01 0.412D+00 0.470D+00
Gap=
0.333 Goal= None
Shift=
0.000
RMSDP=2.13D-07 MaxDP=3.43D-06 DE=-5.97D-10 OVMax= 3.56D-06
Cycle 12 Pass 1 IDiag 1:
E= -185.820751127869
Delta-E=
-0.000000000156 Rises=F Damp=F
DIIS: error= 1.88D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.820751127869
IErMin= 5 ErrMin= 1.88D-07
ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.32D-12 BMatP= 2.17D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.615D-02 0.259D-01 0.127D+00 0.178D+00 0.676D+00
Coeff:
-0.615D-02 0.259D-01 0.127D+00 0.178D+00 0.676D+00
Gap=
0.333 Goal= None
Shift=
0.000
RMSDP=3.68D-08 MaxDP=3.69D-07 DE=-1.56D-10 OVMax= 2.99D-07
Cycle 13 Pass 1 IDiag 1:
E= -185.820751127870
Delta-E=
-0.000000000001 Rises=F Damp=F
DIIS: error= 1.88D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.820751127870
IErMin= 6 ErrMin= 1.88D-08
ErrMax= 1.88D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.19D-14 BMatP= 2.32D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.184D-02 0.508D-02 0.273D-01 0.398D-01 0.194D+00 0.736D+00
Coeff:
-0.184D-02 0.508D-02 0.273D-01 0.398D-01 0.194D+00 0.736D+00
Gap=
0.333 Goal= None
Shift=
0.000
RMSDP=3.77D-09 MaxDP=6.78D-08 DE=-1.36D-12 OVMax= 5.27D-08
SCF Done: E(RB3LYP) = -185.820751128
A.U. after
NFock= 13 Conv=0.38D-08
-V/T= 2.0084
13 cycles
3
8
0
-1.092377
0.000159 -0.311975
4
1
0
3.873318
0.157092
1.092538
5
1
0
4.091374 -0.276780
1.460473
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.132444 0.000000
3 O
1.174109 2.306549 0.000000
4 H
3.989782 2.858852 5.162888 0.000000
5 H
4.314358 3.187496 5.485393 0.609236 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=0 Diff= 1.80D-02
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.284238 -0.002057 -0.002507
2
7
0
-0.847980 -0.021927 -0.013264
3
8
0
1.458186
0.014223
0.008221
4
1
0
-3.698803 -0.231515
0.030467
5
1
0
-4.020487
0.285615
0.014166
--------------------------------------------------------------------Rotational constants (GHZ): 3384.9716760
6.8272491
6.8142923
Leave Link 202 at Fri Oct 30 15:58:02 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
67.6894955401 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0024151130 Hartrees.
Nuclear repulsion after empirical dispersion term =
67.6870804271 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:02 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.08D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
1 NSaved=
1.
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=1.01D-07 MaxDP=1.29D-06 DE=-1.51D-09 OVMax= 1.40D-06
Cycle 12 Pass 1 IDiag 1:
E= -185.820854386611
Delta-E=
-0.000000000010 Rises=F Damp=F
DIIS: error= 4.56D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.820854386611
IErMin= 5 ErrMin= 4.56D-07
ErrMax= 4.56D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.87D-12 BMatP= 2.25D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.185D-02 0.297D-01 0.861D-01 0.475D+00 0.412D+00
Coeff:
-0.185D-02 0.297D-01 0.861D-01 0.475D+00 0.412D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=3.85D-08 MaxDP=6.17D-07 DE=-9.95D-12 OVMax= 8.19D-07
Cycle 13 Pass 1 IDiag 1:
E= -185.820854386619
Delta-E=
-0.000000000008 Rises=F Damp=F
DIIS: error= 3.94D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.820854386619
IErMin= 6 ErrMin= 3.94D-08
ErrMax= 3.94D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.42D-14 BMatP= 8.87D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.221D-02 0.467D-02 0.158D-01 0.107D+00 0.148D+00 0.728D+00
Coeff:
-0.221D-02 0.467D-02 0.158D-01 0.107D+00 0.148D+00 0.728D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=5.59D-09 MaxDP=9.07D-08 DE=-8.10D-12 OVMax= 6.68D-08
SCF Done: E(RB3LYP) = -185.820854387
A.U. after 13 cycles
NFock= 13 Conv=0.56D-08
-V/T= 2.0079
KE= 1.843721580762D+02 PE=-5.700688883997D+02 EE= 1.321887955098D+02
Leave Link 502 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu:
1
.8
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu:
0
.5
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 4.41270875D-02-4.28869756D-03 5.60781124D-04
***** Axes restored to original set *****
-------------------------------------------------------------------
Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.022711357
0.000295551
0.006261023
2
7
0.006259685 -0.000117760
0.001914468
3
8
-0.029560126 -0.000078709 -0.008432315
4
1
-0.054337387
0.107622209 -0.091346079
5
1
0.054926470 -0.107721290
0.091602904
------------------------------------------------------------------Cartesian Forces: Max
0.107721290 RMS
0.056234005
Leave Link 716 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/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
0.151695919 RMS
0.051650070
Search for a local minimum.
Step number 3 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .51650D-01 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
2
3
DE= -1.03D-04 DEPred=-2.09D-02 R= 4.95D-03
Trust test= 4.95D-03 RLast= 5.04D-01 DXMaxT set to 2.52D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.25745
R2
0.12146 1.63695
R3
0.00029 -0.00223 0.01385
R4
0.00660 0.09117 0.00064 0.44763
A1
0.00091 -0.00644 -0.00001 0.00155 0.15996
A2
-0.00010 -0.00107 0.00000 -0.00116 0.00000
A3
-0.00001 0.00002 0.00000 0.00004 0.00000
A4
0.00000 -0.00002 0.00000 0.00000 0.00000
A5
0.00000 0.00000 0.00000 0.00000 0.00000
A2
A3
A4
A5
A2
0.05802
A3
0.00000 0.00230
A4
0.00000 0.00000 0.05801
A5
0.00000 0.00000 0.00000 0.00230
ITU= -1 1 0
Use linear search instead of GDIIS.
Eigenvalues --0.00230 0.00230 0.01384 0.05801 0.05802
Eigenvalues --0.15991 0.44069 1.22238 1.67900
RFO step: Lambda=-6.37414234D-03 EMin= 2.29998088D-03
Quartic linear search produced a step of -0.43816.
Maximum step size ( 0.252) exceeded in Quadratic search.
-- Step size scaled by 0.951
Iteration 1 RMS(Cart)= 0.13927120 RMS(Int)= 0.01567743
Iteration 2 RMS(Cart)= 0.01244457 RMS(Int)= 0.00003339
Iteration 3 RMS(Cart)= 0.00003219 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.97D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14001 0.00718 0.01370 -0.01171 0.00200 2.14200
R2
R3
R4
A1
A2
A3
A4
A5
4 Pass 0 IDiag 1:
E= -185.837554278206
Delta-E=
-0.000499253548 Rises=F Damp=F
DIIS: error= 3.37D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.837554278206
IErMin= 4 ErrMin= 3.37D-04
ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.63D-06 BMatP= 6.15D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.741D-02 0.571D-02 0.141D+00 0.861D+00
Coeff:
-0.741D-02 0.571D-02 0.141D+00 0.861D+00
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=5.66D-05 MaxDP=5.91D-04 DE=-4.99D-04 OVMax= 1.05D-03
Cycle 5 Pass 0 IDiag 1:
E= -185.837559992339
Delta-E=
-0.000005714133 Rises=F Damp=F
DIIS: error= 1.45D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.837559992339
IErMin= 5 ErrMin= 1.45D-04
ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-06 BMatP= 7.63D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.309D-02 0.964D-03 0.343D-01 0.344D+00 0.624D+00
Coeff:
-0.309D-02 0.964D-03 0.343D-01 0.344D+00 0.624D+00
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=3.19D-05 MaxDP=4.09D-04 DE=-5.71D-06 OVMax= 7.53D-04
Cycle 6 Pass 0 IDiag 1:
E= -185.837559224289
Delta-E=
0.000000768050 Rises=F Damp=F
DIIS: error= 2.11D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin= -185.837559992339
IErMin= 5 ErrMin= 1.45D-04
ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-06 BMatP= 1.07D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.170D-02 0.778D-06 0.701D-02 0.163D+00 0.538D+00 0.294D+00
Coeff:
-0.170D-02 0.778D-06 0.701D-02 0.163D+00 0.538D+00 0.294D+00
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=2.00D-05 MaxDP=2.35D-04 DE= 7.68D-07 OVMax= 4.84D-04
Cycle 7 Pass 0 IDiag 1:
E= -185.837560879062
Delta-E=
-0.000001654773 Rises=F Damp=F
DIIS: error= 1.42D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.837560879062
IErMin= 7 ErrMin= 1.42D-05
ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.07D-09 BMatP= 1.07D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.291D-03-0.199D-03-0.967D-03 0.286D-01 0.141D+00 0.952D-01
Coeff-Com: 0.736D+00
Coeff:
-0.291D-03-0.199D-03-0.967D-03 0.286D-01 0.141D+00 0.952D-01
Coeff:
0.736D+00
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=1.87D-06 MaxDP=1.85D-05 DE=-1.65D-06 OVMax= 1.96D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 8 Pass 1 IDiag 1:
E= -185.837552924750
Delta-E=
0.000007954312 Rises=F Damp=F
DIIS: error= 8.08D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.837552924750
IErMin= 1 ErrMin= 8.08D-06
ErrMax= 8.08D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-09 BMatP= 2.83D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=1.87D-06 MaxDP=1.85D-05 DE= 7.95D-06 OVMax= 2.38D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.837552927514
Delta-E=
-0.000000002763 Rises=F Damp=F
DIIS: error= 2.38D-06 at cycle 2 NSaved= 2.
R4
A1
A2
A3
A4
A5
A2
A3
A4
A5
0.15960
0.00004
0.00007
0.00000
0.00000
ITU= 1 -1 1 0
Use linear search instead of GDIIS.
Eigenvalues --0.00228 0.00230 0.01253 0.05801 0.05803
Eigenvalues --0.15933 0.61612 1.23606 1.50946
RFO step: Lambda=-1.00993548D-03 EMin= 2.27731215D-03
Quartic linear search produced a step of 0.05096.
Iteration 1 RMS(Cart)= 0.14730143 RMS(Int)= 0.04902271
Iteration 2 RMS(Cart)= 0.11527747 RMS(Int)= 0.00549992
Iteration 3 RMS(Cart)= 0.00776856 RMS(Int)= 0.00000141
Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000000
Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 4.08D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14200 0.00394 0.00010 0.00160 0.00170 2.14371
R2
2.22626 0.02358 0.00038 0.01827 0.01865 2.24491
R3
5.58683 0.00036 0.00940 0.14266 0.15205 5.73888
R4
1.39474 0.00340 0.01241 -0.00153 0.01088 1.40562
A1
2.06103 0.00074 0.00040 0.00756 0.00796 2.06899
A2
3.14555 -0.00075 0.00001 -0.01340 -0.01338 3.13216
A3
3.06529 -0.00014 -0.00667 -0.32678 -0.33344 2.73185
A4
3.13914 0.00002 0.00001 0.00044 0.00045 3.13959
A5
3.33671 0.00000 -0.00011 -0.00635 -0.00646 3.33025
Item
Value
Threshold Converged?
Maximum Force
0.023582
0.000450
NO
RMS
Force
0.008058
0.000300
NO
Maximum Displacement
0.407950
0.001800
NO
RMS
Displacement
0.248146
0.001200
NO
Predicted change in Energy=-1.153060D-04
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:08 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.011207
0.047085 -0.046880
2
7
0
1.117817
0.289555
0.012209
3
8
0
-1.146598 -0.213539 -0.099785
4
1
0
3.939028
0.147219
1.127190
5
1
0
4.107783 -0.403362
1.597993
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134402 0.000000
3 O
1.187955 2.322331 0.000000
4 H
4.100761 3.036886 5.243969 0.000000
5 H
4.437391 3.454669 5.525124 0.743824 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=0 Diff= 1.26D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.288629 -0.069810 -0.001888
2
7
0
-0.813850 -0.336979 -0.007243
3
8
0
1.440457
0.220855
0.004642
4
1
0
-3.803007
0.193429
0.072023
5
1
0
-4.044105
0.887255 -0.045242
--------------------------------------------------------------------Rotational constants (GHZ):
170.2207615
6.8603839
6.5960059
Leave Link 202 at Fri Oct 30 15:58:08 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
66.8783449114 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0023295272 Hartrees.
Nuclear repulsion after empirical dispersion term =
66.8760153842 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:08 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.15D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:09 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:09 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.998975
0.045260
0.000149
0.000090 Ang= 5.19 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 402 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn=
1 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 NMtDT
0=
0
Petite list used in FoFCou.
Harris En= -185.842107341354
Leave Link 401 at Fri Oct 30 15:58:09 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** 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= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.797299316162
DIIS: error= 2.21D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.797299316162
IErMin= 1 ErrMin= 2.21D-02
ErrMax= 2.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-02 BMatP= 2.63D-02
IDIUse=3 WtCom= 7.79D-01 WtEn= 2.21D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
7 Pass 0 IDiag 1:
E= -185.837945768772
Delta-E=
-0.000005069438 Rises=F Damp=F
DIIS: error= 4.07D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.837945768772
IErMin= 7 ErrMin= 4.07D-05
ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-07 BMatP= 6.06D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.298D-03-0.313D-03 0.212D-02 0.247D-01 0.268D-01 0.218D+00
Coeff-Com: 0.729D+00
Coeff:
-0.298D-03-0.313D-03 0.212D-02 0.247D-01 0.268D-01 0.218D+00
Coeff:
0.729D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=6.72D-06 MaxDP=6.01D-05 DE=-5.07D-06 OVMax= 7.87D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 8 Pass 1 IDiag 1:
E= -185.837945023965
Delta-E=
0.000000744807 Rises=F Damp=F
DIIS: error= 4.63D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.837945023965
IErMin= 1 ErrMin= 4.63D-06
ErrMax= 4.63D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.51D-09 BMatP= 2.51D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=6.72D-06 MaxDP=6.01D-05 DE= 7.45D-07 OVMax= 2.73D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.837945026319
Delta-E=
-0.000000002354 Rises=F Damp=F
DIIS: error= 3.24D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.837945026319
IErMin= 2 ErrMin= 3.24D-06
ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.03D-10 BMatP= 2.51D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.311D+00 0.689D+00
Coeff:
0.311D+00 0.689D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=9.25D-07 MaxDP=1.42D-05 DE=-2.35D-09 OVMax= 2.00D-05
Cycle 10 Pass 1 IDiag 1:
E= -185.837945025764
Delta-E=
0.000000000555 Rises=F Damp=F
DIIS: error= 5.27D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.837945026319
IErMin= 2 ErrMin= 3.24D-06
ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-09 BMatP= 8.03D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.134D+00 0.540D+00 0.326D+00
Coeff:
0.134D+00 0.540D+00 0.326D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=6.45D-07 MaxDP=8.62D-06 DE= 5.55D-10 OVMax= 1.59D-05
Cycle 11 Pass 1 IDiag 1:
E= -185.837945026902
Delta-E=
-0.000000001138 Rises=F Damp=F
DIIS: error= 1.61D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.837945026902
IErMin= 4 ErrMin= 1.61D-06
ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-10 BMatP= 8.03D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.133D-02 0.180D+00 0.239D+00 0.583D+00
Coeff:
-0.133D-02 0.180D+00 0.239D+00 0.583D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=2.06D-07 MaxDP=2.89D-06 DE=-1.14D-09 OVMax= 4.03D-06
Cycle 12 Pass 1 IDiag 1:
E= -185.837945026994
Delta-E=
-0.000000000092 Rises=F Damp=F
DIIS: error= 4.94D-07 at cycle 5 NSaved= 5.
4
1
-0.000143398 -0.000771686
0.000514592
5
1
0.000226250
0.000655634 -0.000395480
------------------------------------------------------------------Cartesian Forces: Max
0.006898726 RMS
0.002575290
Leave Link 716 at Fri Oct 30 15:58:12 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/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
0.007017815 RMS
0.002407021
Search for a local minimum.
Step number 5 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .24070D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
4
5
DE= -3.92D-04 DEPred=-1.15D-04 R= 3.40D+00
TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 7.1352D-01 1.1025D+00
Trust test= 3.40D+00 RLast= 3.68D-01 DXMaxT set to 7.14D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28434
R2
0.14019 1.57531
R3
-0.00301 -0.04660 0.01088
R4
0.01585 0.04373 -0.01321 0.63071
A1
-0.00057 -0.03012 -0.00168 -0.00632 0.15902
A2
-0.01694 -0.06777 -0.00007 -0.01757 -0.00023
A3
0.00317 0.02132 0.00117 0.00538 0.00065
A4
-0.00052 -0.00274 -0.00007 -0.00072 -0.00004
A5
0.00008 0.00052 0.00002 0.00013 0.00001
A2
A3
A4
A5
A2
0.06881
A3
-0.00080 0.00181
A4
0.00028 0.00001 0.05802
A5
-0.00003 -0.00001 0.00000 0.00230
ITU= 1 1 -1 1 0
Use linear search instead of GDIIS.
Eigenvalues --0.00102 0.00230 0.00957 0.05801 0.06534
Eigenvalues --0.15841 0.62919 1.22817 1.63919
RFO step: Lambda=-1.45126723D-04 EMin= 1.01751093D-03
Quartic linear search produced a step of 0.51031.
Iteration 1 RMS(Cart)= 0.13101726 RMS(Int)= 0.05647535
Iteration 2 RMS(Cart)= 0.14741044 RMS(Int)= 0.00741937
Iteration 3 RMS(Cart)= 0.01014005 RMS(Int)= 0.00000181
Iteration 4 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000000
Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 4.14D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14371 0.00026 0.00087 -0.00069 0.00018 2.14389
R2
2.24491 0.00702 0.00952 0.00475 0.01427 2.25917
R3
5.73888 0.00013 0.07759 0.04213 0.11973 5.85861
R4
1.40562 -0.00069 0.00555 -0.00108 0.00447 1.41010
A1
2.06899 0.00058 0.00406 0.00525 0.00931 2.07830
A2
3.13216 0.00140 -0.00683 0.03826 0.03144 3.16360
A3
2.73185 -0.00019 -0.17016 -0.18969 -0.35985 2.37200
A4
A5
12 alpha electrons
12 beta electrons
nuclear repulsion energy
66.7575384181 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0023265951 Hartrees.
Nuclear repulsion after empirical dispersion term =
66.7552118230 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:12 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.20D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:12 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:12 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999982
0.005892
0.000131
0.000781 Ang= 0.68 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 402 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn=
1 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 NMtDT
0=
0
Petite list used in FoFCou.
Harris En= -185.842286839862
Leave Link 401 at Fri Oct 30 15:58:12 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Coeff:
-0.965D-02 0.638D-01 0.235D+00 0.711D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=6.54D-04 MaxDP=8.05D-03 DE=-1.15D-02 OVMax= 1.58D-02
Cycle 5 Pass 0 IDiag 1:
E= -185.837203816027
Delta-E=
0.000414410430 Rises=F Damp=F
DIIS: error= 4.53D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin= -185.837618226456
IErMin= 4 ErrMin= 2.90D-03
ErrMax= 4.53D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.68D-04 BMatP= 4.76D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.796D-02 0.214D-01 0.114D+00 0.593D+00 0.279D+00
Coeff:
-0.796D-02 0.214D-01 0.114D+00 0.593D+00 0.279D+00
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=4.44D-04 MaxDP=5.37D-03 DE= 4.14D-04 OVMax= 1.08D-02
Cycle 6 Pass 0 IDiag 1:
E= -185.837994303928
Delta-E=
-0.000790487902 Rises=F Damp=F
DIIS: error= 2.48D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.837994303928
IErMin= 6 ErrMin= 2.48D-04
ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.91D-06 BMatP= 4.76D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.170D-02 0.169D-02 0.192D-01 0.147D+00 0.101D+00 0.732D+00
Coeff:
-0.170D-02 0.169D-02 0.192D-01 0.147D+00 0.101D+00 0.732D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=3.69D-05 MaxDP=4.55D-04 DE=-7.90D-04 OVMax= 6.16D-04
Cycle 7 Pass 0 IDiag 1:
E= -185.837997563698
Delta-E=
-0.000003259769 Rises=F Damp=F
DIIS: error= 3.79D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.837997563698
IErMin= 7 ErrMin= 3.79D-05
ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-07 BMatP= 3.91D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.296D-03-0.319D-03 0.211D-02 0.242D-01 0.190D-01 0.227D+00
Coeff-Com: 0.728D+00
Coeff:
-0.296D-03-0.319D-03 0.211D-02 0.242D-01 0.190D-01 0.227D+00
Coeff:
0.728D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=6.86D-06 MaxDP=5.98D-05 DE=-3.26D-06 OVMax= 7.68D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 8 Pass 1 IDiag 1:
E= -185.838012598325
Delta-E=
-0.000015034627 Rises=F Damp=F
DIIS: error= 6.81D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838012598325
IErMin= 1 ErrMin= 6.81D-06
ErrMax= 6.81D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.22D-09 BMatP= 3.22D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=6.86D-06 MaxDP=5.98D-05 DE=-1.50D-05 OVMax= 1.95D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.838012601076
Delta-E=
-0.000000002751 Rises=F Damp=F
DIIS: error= 2.92D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838012601076
IErMin= 2 ErrMin= 2.92D-06
ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.94D-10 BMatP= 3.22D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.190D+00 0.810D+00
Coeff:
0.190D+00 0.810D+00
Gap=
0.322 Goal= None
Shift=
0.000
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:16 2015, MaxMem= 536870912 cpu:
0
.5
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-9.02074748D-03-8.32625890D-03 1.16374755D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.004416185
0.000547037 -0.001830576
2
7
-0.000407889 -0.001206731
0.001197338
3
8
0.004872798
0.000748653
0.000578733
4
1
-0.000060572 -0.001916481
0.001464749
5
1
0.000011848
0.001827522 -0.001410245
------------------------------------------------------------------Cartesian Forces: Max
0.004872798 RMS
0.002033053
Leave Link 716 at Fri Oct 30 15:58:16 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/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
0.004716007 RMS
0.002137054
Search for a local minimum.
Step number 6 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .21371D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
5
6
DE= -6.76D-05 DEPred=-1.12D-04 R= 6.02D-01
TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 1.2000D+00 1.1432D+00
Trust test= 6.02D-01 RLast= 3.81D-01 DXMaxT set to 1.14D+00
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28937
R2
0.17949 1.78218
R3
-0.00263 -0.04594 0.01085
R4
0.02303 0.12090 -0.01216 0.63646
A1
-0.00070 -0.04288 -0.00197 -0.00401 0.15764
A2
0.00118 0.06451 0.00111 0.01020 -0.00177
A3
0.00357 0.02884 0.00131 0.00501 0.00116
A4
-0.00036 -0.00273 -0.00008 -0.00023 -0.00019
A5
0.00010 0.00083 0.00003 0.00012 0.00003
A2
A3
A4
A5
A2
A3
0.13318
0.00103 0.00164
0.00074 0.00007
0.00005 -0.00002
A4
A5
0.05801
0.00000
0.00230
ITU= 1 1 1 -1 1 0
Use linear search instead of GDIIS.
Eigenvalues --0.00062 0.00230 0.00991 0.05799 0.13065
Eigenvalues --0.15659 0.62393 1.23192 1.85772
RFO step: Lambda=-9.77449725D-05 EMin= 6.19811042D-04
Quartic linear search produced a step of -0.29332.
Iteration 1 RMS(Cart)= 0.15938972 RMS(Int)= 0.00930137
Iteration 2 RMS(Cart)= 0.01538452 RMS(Int)= 0.00002473
Iteration 3 RMS(Cart)= 0.00004553 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 2.20D-01 DCOld= 1.00D+10 DXMaxT= 1.14D+00 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14389 -0.00107 -0.00005 -0.00048 -0.00053 2.14336
R2
2.25917 -0.00472 -0.00418 0.00640 0.00222 2.26139
R3
5.85861 -0.00001 -0.03512 0.06623 0.03111 5.88972
R4
1.41010 -0.00229 -0.00131 -0.00026 -0.00157 1.40853
A1
2.07830 0.00045 -0.00273 0.00754 0.00481 2.08311
A2
3.16360 -0.00350 -0.00922 -0.01683 -0.02605 3.13755
A3
2.37200 -0.00023 0.10555 -0.28095 -0.17540 2.19659
A4
3.14155 0.00001 -0.00057 0.00147 0.00090 3.14245
A5
3.32108 -0.00001 0.00269 -0.00861 -0.00591 3.31516
Item
Value
Threshold Converged?
Maximum Force
0.004716
0.000450
NO
RMS
Force
0.002137
0.000300
NO
Maximum Displacement
0.219656
0.001800
NO
RMS
Displacement
0.169685
0.001200
NO
Predicted change in Energy=-6.542322D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:16 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.127202
0.097695 -0.066232
2
7
0
1.116817
0.592547 -0.315690
3
8
0
-0.914572 -0.427595
0.199873
4
1
0
3.822067
0.086371
1.146933
5
1
0
3.877724 -0.482060
1.625842
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134215 0.000000
3 O
1.196677 2.330888 0.000000
4 H
3.888948 3.116706 4.857657 0.000000
5 H
4.155194 3.542165 5.000246 0.745362 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=0 Diff= 6.42D-02
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.258658 -0.135042 -0.000471
2
7
0
-0.743338 -0.666490 -0.003781
3
8
0
1.313563
0.429940
0.002173
4
1
0
-3.535247
0.717398
0.059157
5
1
0
-3.580491
1.453805 -0.046774
--------------------------------------------------------------------Rotational constants (GHZ):
47.2195901
8.1516710
6.9527315
Leave Link 202 at Fri Oct 30 15:58:16 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
66.8447657088 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0023415456 Hartrees.
Nuclear repulsion after empirical dispersion term =
66.8424241632 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:16 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.21D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:16 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:16 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Coeff:
-0.242D-03-0.298D-03 0.790D-03 0.176D-01 0.100D+00 0.136D+00
Coeff:
0.746D+00
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=3.12D-06 MaxDP=2.86D-05 DE=-4.64D-06 OVMax= 2.97D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 8 Pass 1 IDiag 1:
E= -185.838087924847
Delta-E=
0.000003484194 Rises=F Damp=F
DIIS: error= 6.86D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838087924847
IErMin= 1 ErrMin= 6.86D-06
ErrMax= 6.86D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.86D-09 BMatP= 2.86D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=3.12D-06 MaxDP=2.86D-05 DE= 3.48D-06 OVMax= 2.13D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.838087927621
Delta-E=
-0.000000002774 Rises=F Damp=F
DIIS: error= 2.02D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838087927621
IErMin= 2 ErrMin= 2.02D-06
ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.33D-10 BMatP= 2.86D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.103D+00 0.897D+00
Coeff:
0.103D+00 0.897D+00
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=5.24D-07 MaxDP=9.64D-06 DE=-2.77D-09 OVMax= 7.68D-06
Cycle 10 Pass 1 IDiag 1:
E= -185.838087927581
Delta-E=
0.000000000039 Rises=F Damp=F
DIIS: error= 2.57D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838087927621
IErMin= 2 ErrMin= 2.02D-06
ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.16D-10 BMatP= 2.33D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.107D-01 0.539D+00 0.451D+00
Coeff:
0.107D-01 0.539D+00 0.451D+00
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=3.09D-07 MaxDP=3.66D-06 DE= 3.95D-11 OVMax= 5.13D-06
Cycle 11 Pass 1 IDiag 1:
E= -185.838087927796
Delta-E=
-0.000000000215 Rises=F Damp=F
DIIS: error= 8.31D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838087927796
IErMin= 4 ErrMin= 8.31D-07
ErrMax= 8.31D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.90D-11 BMatP= 2.33D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.912D-02 0.234D+00 0.283D+00 0.493D+00
Coeff:
-0.912D-02 0.234D+00 0.283D+00 0.493D+00
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=1.15D-07 MaxDP=1.82D-06 DE=-2.15D-10 OVMax= 2.31D-06
Cycle 12 Pass 1 IDiag 1:
E= -185.838087927814
Delta-E=
-0.000000000018 Rises=F Damp=F
DIIS: error= 4.47D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838087927814
IErMin= 5 ErrMin= 4.47D-07
ErrMax= 4.47D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.58D-12 BMatP= 3.90D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.663D-02 0.154D+00 0.198D+00 0.393D+00 0.261D+00
Coeff:
-0.663D-02 0.154D+00 0.198D+00 0.393D+00 0.261D+00
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=4.28D-08 MaxDP=5.96D-07 DE=-1.77D-11 OVMax= 1.06D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.006518383 RMS
0.002267845
Search for a local minimum.
Step number 7 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .22678D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
5
6
7
DE= -7.53D-05 DEPred=-6.54D-05 R= 1.15D+00
TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.9226D+00 5.4066D-01
Trust test= 1.15D+00 RLast= 1.80D-01 DXMaxT set to 1.14D+00
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28487
R2
0.17103 2.26495
R3
-0.00244 -0.03602 0.01103
R4
0.01031 0.09308 -0.01171 0.60120
A1
0.00287 -0.02765 -0.00195 0.00567 0.15513
A2
-0.01090 -0.16095 -0.00226 -0.02405 0.00517
A3
0.00205 0.03377 0.00152 0.00085 0.00240
A4
-0.00019 0.00631 0.00008 0.00019 -0.00018
A5
0.00003 0.00065 0.00003 -0.00005 0.00008
A2
A3
A4
A5
A2
0.18734
A3
-0.00664 0.00130
A4
-0.00240 0.00027 0.05815
A5
-0.00011 -0.00004 0.00000 0.00230
ITU= 1 1 1 1 -1 1 0
Use linear search instead of GDIIS.
Eigenvalues --0.00025 0.00230 0.01047 0.05810 0.15418
Eigenvalues --0.17511 0.59682 1.25624 2.31280
RFO step: Lambda=-1.31755137D-04 EMin= 2.47798172D-04
Quartic linear search produced a step of 0.31755.
Iteration 1 RMS(Cart)= 0.17420683 RMS(Int)= 0.11738314
Iteration 2 RMS(Cart)= 0.21418675 RMS(Int)= 0.05180930
Iteration 3 RMS(Cart)= 0.17519742 RMS(Int)= 0.00708711
Iteration 4 RMS(Cart)= 0.00751510 RMS(Int)= 0.00000358
Iteration 5 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000000
Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 9.40D-01 DCOld= 1.00D+10 DXMaxT= 1.14D+00 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14336 -0.00061 -0.00017 -0.00019 -0.00036 2.14300
R2
2.26139 -0.00652 0.00070 0.00538 0.00609 2.26748
R3
5.88972 -0.00007 0.00988 0.07561 0.08549 5.97521
R4
1.40853 -0.00168 -0.00050 -0.00135 -0.00185 1.40668
A1
2.08311 0.00039 0.00153 0.01200 0.01353 2.09664
A2
3.13755 0.00058 -0.00827 -0.00224 -0.01051 3.12704
A3
2.19659 -0.00031 -0.05570 -0.48609 -0.54179 1.65480
A4
3.14245 -0.00007 0.00028 -0.00014 0.00014 3.14259
A5
3.31516 -0.00001 -0.00188 -0.01395 -0.01583 3.29933
Item
Value
Threshold Converged?
Maximum Force
0.006518
0.000450
NO
RMS
Force
0.002268
0.000300
NO
Maximum Displacement
0.940391
0.001800
NO
RMS
Displacement
0.557053
0.001200
NO
Predicted change in Energy=-7.233095D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:19 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.328241
0.149057 -0.061403
2
7
0
1.045198
0.839643 -0.604613
3
8
0
-0.416939 -0.588184
0.522494
4
1
0
3.558216
0.019556
1.130353
5
1
0
3.514521 -0.553115
1.603896
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134026 0.000000
3 O
1.199898 2.333861 0.000000
4 H
3.445256 3.161946 4.067025 0.000000
5 H
3.663147 3.593722 4.077626 0.744382 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=0 Diff= 2.56D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.201463 -0.204360
0.000062
2
7
0
-0.664082 -0.937054 -0.002554
3
8
0
1.105914
0.584133
0.001456
4
1
0
-2.897162
1.300932
0.049176
5
1
0
-2.711815
2.015904 -0.043377
--------------------------------------------------------------------Rotational constants (GHZ):
25.6352380
11.0577728
7.7264586
Leave Link 202 at Fri Oct 30 15:58:19 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
67.3382525181 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0024706084 Hartrees.
Nuclear repulsion after empirical dispersion term =
67.3357819097 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:19 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.22D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:19 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:19 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999793
0.001392
0.000255
0.020318 Ang= 2.33 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 402 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn=
1 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 NMtDT
0=
0
Petite list used in FoFCou.
Harris En= -185.842601945023
Leave Link 401 at Fri Oct 30 15:58:19 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Leave Link 502 at Fri Oct 30 15:58:22 2015, MaxMem= 536870912 cpu:
2
.0
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:22 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:22 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:23 2015, MaxMem= 536870912 cpu:
0
.5
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-8.95034769D-03-2.22807867D-02 5.22112213D-04
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.005070252 -0.007534364
0.006490908
2
7
-0.001010643
0.000178932 -0.000347165
3
8
0.006353945
0.007366476 -0.006056107
4
1
-0.000373591 -0.000763196
0.000469993
5
1
0.000100541
0.000752151 -0.000557630
------------------------------------------------------------------Cartesian Forces: Max
0.007534364 RMS
0.004154706
Leave Link 716 at Fri Oct 30 15:58:23 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/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
0.011416499 RMS
0.003895143
Search for a local minimum.
Step number 8 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .38951D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
7
8
DE= -1.40D-04 DEPred=-7.23D-05 R= 1.94D+00
TightC=F SS= 1.41D+00 RLast= 5.49D-01 DXNew= 1.9226D+00 1.6471D+00
Trust test= 1.94D+00 RLast= 5.49D-01 DXMaxT set to 1.65D+00
536870912 cpu:
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.813255
0.246988 -0.022666
2
7
0
0.643871
0.980761 -0.871403
3
8
0
0.989704 -0.524585
0.873409
4
1
0
2.865920 -0.140616
1.070201
5
1
0
2.716487 -0.695590
1.541186
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134667 0.000000
3 O
1.195580 2.330244 0.000000
4 H
2.357547 3.156709 1.925187 0.000000
5 H
2.637495 3.595342 1.859287 0.743071 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=1 Diff= 1.76D+00
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.240401
0.092089 -0.000806
2
7
0
1.341081 -0.183544 -0.000922
3
8
0
-0.918993
0.383992
0.002053
4
1
0
-1.558211 -1.431818
0.026167
5
1
0
-2.160222 -0.999931 -0.030496
--------------------------------------------------------------------Rotational constants (GHZ):
93.7112658
10.7844115
9.6720417
Leave Link 202 at Fri Oct 30 15:58:23 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
70.7230152074 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0031890292 Hartrees.
Nuclear repulsion after empirical dispersion term =
70.7198261782 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:23 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.20D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:23 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:23 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot= -0.652478
0.000932 -0.002102
0.757804 Ang= 261.46 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 402 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn=
1 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 NMtDT
0=
0
Petite list used in FoFCou.
Harris En= -185.815898591939
Leave Link 401 at Fri Oct 30 15:58:23 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** 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= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.437475107222
DIIS: error= 6.16D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.437475107222
IErMin= 1 ErrMin= 6.16D-02
ErrMax= 6.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-01 BMatP= 2.25D-01
IDIUse=3 WtCom= 3.84D-01 WtEn= 6.16D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Recover alternate guess density for next cycle.
RMSDP=1.73D-02 MaxDP=1.39D-01
OVMax= 0.00D+00
Cycle 2 Pass 0 IDiag 1:
E= -185.735855173489
Delta-E=
-0.298380066268 Rises=F Damp=F
DIIS: error= 4.97D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.735855173489
IErMin= 2 ErrMin= 4.97D-02
ErrMax= 4.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 2.25D-01
IDIUse=3 WtCom= 5.03D-01 WtEn= 4.97D-01
Coeff-Com: 0.283D+00 0.717D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff:
0.142D+00 0.858D+00
Gap=
0.242 Goal= None
Shift=
0.000
RMSDP=1.07D-02 MaxDP=1.35D-01 DE=-2.98D-01 OVMax= 1.93D-01
Cycle 3 Pass 0 IDiag 1:
E= -185.628166374206
Delta-E=
0.107688799283 Rises=F Damp=F
DIIS: error= 7.33D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.735855173489
IErMin= 2 ErrMin= 4.97D-02
ErrMax= 7.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-01 BMatP= 1.01D-01
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.675D+00 0.325D+00
Coeff:
0.000D+00 0.675D+00 0.325D+00
Gap=
0.288 Goal= None
Shift=
0.000
RMSDP=5.36D-03 MaxDP=8.40D-02 DE= 1.08D-01 OVMax= 1.05D-01
Cycle 4 Pass 0 IDiag 1:
E= -185.805997021210
Delta-E=
-0.177830647004 Rises=F Damp=F
DIIS: error= 1.16D-02 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.805997021210
IErMin= 4 ErrMin= 1.16D-02
ErrMax= 1.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-03 BMatP= 1.01D-01
IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01
Coeff-Com: 0.105D-02 0.113D+00-0.750D-01 0.961D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff:
0.924D-03 0.997D-01-0.663D-01 0.966D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=1.27D-03 MaxDP=1.50D-02 DE=-1.78D-01 OVMax= 2.26D-02
Cycle 5 Pass 0 IDiag 1:
E= -185.809652451959
Delta-E=
-0.003655430749 Rises=F Damp=F
DIIS: error= 3.38D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.809652451959
IErMin= 5 ErrMin= 3.38D-03
ErrMax= 3.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-04 BMatP= 5.91D-03
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.38D-02
Coeff-Com: 0.132D-02 0.549D-01-0.432D-01 0.602D+00 0.385D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.104D+00 0.896D+00
Coeff:
0.128D-02 0.530D-01-0.417D-01 0.585D+00 0.402D+00
Gap=
0.300 Goal= None
Shift=
0.000
RMSDP=5.37D-04 MaxDP=8.28D-03 DE=-3.66D-03 OVMax= 1.26D-02
Cycle 6 Pass 0 IDiag 1:
E= -185.810023048723
Delta-E=
-0.000370596765 Rises=F Damp=F
DIIS: error= 2.42D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.810023048723
IErMin= 6 ErrMin= 2.42D-03
ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-04 BMatP= 7.60D-04
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02
Coeff-Com: 0.154D-03 0.105D-01-0.138D-01 0.218D+00 0.385D+00 0.400D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.328D+00 0.672D+00
Coeff:
0.150D-03 0.103D-01-0.134D-01 0.213D+00 0.384D+00 0.407D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=2.37D-04 MaxDP=2.93D-03 DE=-3.71D-04 OVMax= 5.50D-03
Cycle 7 Pass 0 IDiag 1:
E= -185.810255556169
Delta-E=
-0.000232507446 Rises=F Damp=F
DIIS: error= 9.88D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.810255556169
IErMin= 7 ErrMin= 9.88D-05
ErrMax= 9.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-07 BMatP= 2.85D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.286D-04 0.957D-04-0.168D-02 0.332D-01 0.102D+00 0.123D+00
Coeff-Com: 0.744D+00
Coeff:
-0.286D-04 0.957D-04-0.168D-02 0.332D-01 0.102D+00 0.123D+00
Coeff:
0.744D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=1.68D-05 MaxDP=1.91D-04 DE=-2.33D-04 OVMax= 1.58D-04
Cycle 8 Pass 0 IDiag 1:
E= -185.810256091079
Delta-E=
-0.000000534909 Rises=F Damp=F
DIIS: error= 9.31D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -185.810256091079
IErMin= 8 ErrMin= 9.31D-06
ErrMax= 9.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-09 BMatP= 6.65D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.696D-05-0.163D-03 0.165D-04 0.235D-02 0.127D-01 0.163D-01
Coeff-Com: 0.135D+00 0.833D+00
Coeff:
-0.696D-05-0.163D-03 0.165D-04 0.235D-02 0.127D-01 0.163D-01
Coeff:
0.135D+00 0.833D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=1.48D-06 MaxDP=1.91D-05 DE=-5.35D-07 OVMax= 2.40D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 9 Pass 1 IDiag 1:
E= -185.810266402471
Delta-E=
-0.000010311392 Rises=F Damp=F
DIIS: error= 4.01D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.810266402471
IErMin= 1 ErrMin= 4.01D-06
ErrMax= 4.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-10 BMatP= 9.27D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=1.48D-06 MaxDP=1.91D-05 DE=-1.03D-05 OVMax= 2.77D-05
Cycle 10 Pass 1 IDiag 1:
E= -185.810266401037
Delta-E=
0.000000001434 Rises=F Damp=F
DIIS: error= 8.55D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.810266402471
IErMin= 1 ErrMin= 4.01D-06
ErrMax= 8.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 9.27D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.692D+00 0.308D+00
Coeff:
0.692D+00 0.308D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=1.06D-06 MaxDP=1.27D-05 DE= 1.43D-09 OVMax= 2.50D-05
Cycle 11 Pass 1 IDiag 1:
E= -185.810266403331
Delta-E=
-0.000000002294 Rises=F Damp=F
DIIS: error= 2.69D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.810266403331
IErMin= 3 ErrMin= 2.69D-06
ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-10 BMatP= 9.27D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.720D-01 0.259D+00 0.669D+00
Coeff:
0.720D-01 0.259D+00 0.669D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=3.04D-07 MaxDP=4.46D-06 DE=-2.29D-09 OVMax= 6.40D-06
Cycle 12 Pass 1 IDiag 1:
E= -185.810266403628
Delta-E=
-0.000000000297 Rises=F Damp=F
DIIS: error= 1.22D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.810266403628
IErMin= 4 ErrMin= 1.22D-06
ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-11 BMatP= 4.32D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.238D-02 0.155D+00 0.431D+00 0.416D+00
Coeff:
-0.238D-02 0.155D+00 0.431D+00 0.416D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=1.08D-07 MaxDP=1.69D-06 DE=-2.97D-10 OVMax= 2.24D-06
Cycle 13 Pass 1 IDiag 1:
E= -185.810266403670
Delta-E=
-0.000000000042 Rises=F Damp=F
DIIS: error= 2.58D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.810266403670
IErMin= 5 ErrMin= 2.58D-07
ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-12 BMatP= 6.30D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.613D-02 0.508D-01 0.108D+00 0.198D+00 0.649D+00
Coeff:
-0.613D-02 0.508D-01 0.108D+00 0.198D+00 0.649D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=2.68D-08 MaxDP=3.41D-07 DE=-4.19D-11 OVMax= 4.48D-07
Cycle 14 Pass 1 IDiag 1:
E= -185.810266403673
Delta-E=
-0.000000000003 Rises=F Damp=F
DIIS: error= 3.26D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.810266403673
IErMin= 6 ErrMin= 3.26D-08
ErrMax= 3.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-14 BMatP= 3.22D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.145D-02 0.100D-01 0.135D-01 0.364D-01 0.140D+00 0.801D+00
Coeff:
-0.145D-02 0.100D-01 0.135D-01 0.364D-01 0.140D+00 0.801D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=3.79D-09 MaxDP=4.50D-08 DE=-2.56D-12 OVMax= 9.02D-08
SCF Done: E(RB3LYP) = -185.810266404
A.U. after 14 cycles
NFock= 14 Conv=0.38D-08
-V/T= 2.0083
KE= 1.842825333311D+02 PE=-5.761613776665D+02 EE= 1.353487517535D+02
Leave Link 502 at Fri Oct 30 15:58:26 2015, MaxMem= 536870912 cpu:
2
.1
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:26 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
A5
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 3.86D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.203443
0.176662 -0.000668
2
7
0
1.254645 -0.249695 -0.001360
3
8
0
-0.908946
0.620172
0.001689
4
1
0
-1.115272 -2.338202
0.037503
5
1
0
-1.819774 -2.111941 -0.036819
--------------------------------------------------------------------Rotational constants (GHZ):
33.1142958
12.0240216
8.8219181
Leave Link 202 at Fri Oct 30 15:58:26 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.6404891653 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0029005418 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.6375886235 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:26 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.21D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:27 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:27 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
A2
A3
A4
A5
4 H
3.030621 3.156552 3.343489 0.000000
5 H
3.233666 3.588443 3.274469 0.743777 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 5.55D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.112429
0.244833
0.000940
2
7
0
1.237033
0.095755 -0.000820
3
8
0
-1.072595
0.406656 -0.000153
4
1
0
-0.062857 -2.780708
0.007252
5
1
0
-0.802612 -2.856657 -0.006862
--------------------------------------------------------------------Rotational constants (GHZ):
27.0914079
12.3444845
8.4803668
Leave Link 202 at Fri Oct 30 15:58:29 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.1937816400 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0027364008 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.1910452392 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:30 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.21D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:30 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:30 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.986351
0.000155 -0.000028 -0.164656 Ang= 18.95 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 402 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn=
1 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 NMtDT
0=
0
Petite list used in FoFCou.
Harris En= -185.842470121021
Leave Link 401 at Fri Oct 30 15:58:30 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** 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= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.827816167824
DIIS: error= 1.18D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.827816167824
IErMin= 1 ErrMin= 1.18D-02
ErrMax= 1.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-03 BMatP= 6.88D-03
IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Recover alternate guess density for next cycle.
RMSDP=5.43D-03 MaxDP=4.41D-02
OVMax= 0.00D+00
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.005995675 RMS
0.002087557
Search for a local minimum.
Step number 11 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .20876D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
8 10 11
DE= -2.25D-04 DEPred=-6.22D-04 R= 3.62D-01
Trust test= 3.62D-01 RLast= 2.00D-01 DXMaxT set to 8.24D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28329
R2
0.10845 1.19684
R3
-0.00088 -0.03342 0.01120
R4
-0.00350 -0.00637 -0.00925 0.56110
A1
0.00977 -0.08693 -0.00130 0.01075 0.16264
A2
0.01169 0.06059 0.00134 -0.01851 0.04699
A3
0.00244 -0.01896 0.00406 -0.00324 0.00245
A4
0.00176 0.01230 0.00047 0.00117 0.00256
A5
-0.00064 -0.02650 0.00020 -0.00235 0.00013
A2
A3
A4
A5
A2
0.17871
A3
0.01888 0.02771
A4
0.00170 0.00312 0.05875
A5
0.00832 -0.00078 0.00043 0.00182
ITU= 0 0 -1 1 1 1 1 1 -1 1
Use linear search instead of GDIIS.
Eigenvalues --0.00024 0.00935 0.02502 0.05886 0.11414
Eigenvalues --0.21939 0.56222 1.13242 1.36041
RFO step: Lambda=-8.13304022D-05 EMin= 2.43282060D-04
Quartic linear search produced a step of -0.26048.
Iteration 1 RMS(Cart)= 0.06654425 RMS(Int)= 0.01645001
Iteration 2 RMS(Cart)= 0.01260956 RMS(Int)= 0.00037031
Iteration 3 RMS(Cart)= 0.00029037 RMS(Int)= 0.00000013
Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 9.85D-02 DCOld= 1.00D+10 DXMaxT= 8.24D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14379 -0.00083 -0.00003 -0.00033 -0.00037 2.14342
R2
2.26016 -0.00600 0.00075 -0.00062 0.00013 2.26028
R3
5.96502 -0.00038 0.00125 -0.02830 -0.02705 5.93797
R4
1.40554 -0.00054 -0.00005 -0.00094 -0.00099 1.40454
A1
2.09738 -0.00074 0.00173 -0.00172 0.00001 2.09739
A2
3.14551 -0.00102 -0.00256 -0.01210 -0.01466 3.13085
A3
1.27820 -0.00065 -0.04405 0.02081 -0.02324 1.25496
A4
3.14410 -0.00038 -0.00105 -0.00548 -0.00653 3.13757
A5
3.16771 -0.00002 0.02757 0.21695 0.24452 3.41223
Item
Value
Threshold Converged?
Maximum Force
0.005996
0.000450
NO
RMS
Force
0.002088
0.000300
NO
Maximum Displacement
0.098496
0.001800
NO
RMS
Displacement
0.076722
0.001200
NO
Predicted change in Energy=-2.999626D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:33 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.527825
0.180443 -0.038381
2
7
0
0.946054
0.945739 -0.763590
3
8
0
0.097723 -0.624808
0.734415
4
1
0
3.270816 -0.012274
1.120916
5
1
0
3.186819 -0.622142
1.537366
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134250 0.000000
3 O
1.196090 2.330302 0.000000
4 H
2.984142 3.142239 3.254705 0.000000
5 H
3.193332 3.574028 3.191748 0.743253 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 1.98D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.147605
0.229843 -0.001840
2
7
0
1.246098 -0.052706 -0.002648
3
8
0
-1.013927
0.515232
0.003432
4
1
0
-0.458868 -2.690899
0.079165
5
1
0
-1.185640 -2.670923 -0.075203
--------------------------------------------------------------------Rotational constants (GHZ):
28.1213122
12.3223588
8.5715570
Leave Link 202 at Fri Oct 30 15:58:33 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.3087178418 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0027775471 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.3059402947 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:33 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.21D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:33 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:34 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.997970 -0.000024
0.000042
0.063693 Ang= -7.30 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 402 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn=
1 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 NMtDT
0=
0
Petite list used in FoFCou.
Harris En= -185.842438251082
Leave Link 401 at Fri Oct 30 15:58:34 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
3
8
0.001669398
0.003927202 -0.004375501
4
1
0.000386783 -0.000058302 -0.000030132
5
1
-0.000552315
0.000235261 -0.000187980
------------------------------------------------------------------Cartesian Forces: Max
0.004638055 RMS
0.002224704
Leave Link 716 at Fri Oct 30 15:58:37 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/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
0.006073729 RMS
0.002117053
Search for a local minimum.
Step number 12 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .21171D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
8 10 12 11
DE= 1.34D-05 DEPred=-3.00D-05 R=-4.47D-01
Trust test=-4.47D-01 RLast= 2.48D-01 DXMaxT set to 4.12D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28021
R2
0.09114 0.90578
R3
-0.00264 -0.04776 0.01030
R4
-0.00383 -0.02839 -0.01032 0.56033
A1
0.00235 -0.08196 -0.00328 0.01004 0.15110
A2
0.00866 0.08113 -0.00008 -0.01198 0.01924
A3
-0.00114 -0.07452 0.00124 -0.00653 -0.00130
A4
0.00469 0.00006 0.00025 0.00331 -0.00103
A5
-0.00008 -0.00763 0.00092 -0.00139 0.00087
A2
A3
A4
A5
A2
0.17609
A3
0.02501 0.01844
A4
0.02141 0.00480 0.06925
A5
0.00349 0.00171 -0.00088 0.00125
ITU= -1 0 0 -1 1 1 1 1 1 -1
Use linear search instead of GDIIS.
Energy rises -- skip Quadratic/GDIIS search.
Quartic linear search produced a step of -0.63155.
Iteration 1 RMS(Cart)= 0.04953429 RMS(Int)= 0.00358658
Iteration 2 RMS(Cart)= 0.00289647 RMS(Int)= 0.00001192
Iteration 3 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 6.31D-02 DCOld= 1.00D+10 DXMaxT= 4.12D-01 DXLimC= 3.00D
+00 Rises=T
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14342 -0.00029 0.00023 0.00000 0.00023 2.14365
R2
2.26028 -0.00607 -0.00008 0.00000 -0.00008 2.26020
R3
5.93797 -0.00031 0.01708 0.00000 0.01708 5.95505
R4
1.40454 -0.00023 0.00063 0.00000 0.00063 1.40517
A1
2.09739 -0.00078 -0.00001 0.00000 -0.00001 2.09738
A2
3.13085 0.00141 0.00926 0.00000 0.00926 3.14011
A3
1.25496 -0.00021 0.01468 0.00000 0.01468 1.26964
A4
3.13757 0.00073 0.00412 0.00000 0.00412 3.14169
A5
3.41223 -0.00021 -0.15443 0.00000 -0.15443 3.25781
Item
Value
Threshold Converged?
Maximum Force
0.006074
0.000450
NO
RMS
Force
0.002117
0.000300
NO
Maximum Displacement
0.063075
0.001800
NO
RMS
Displacement
0.048860
0.001200
NO
Predicted change in Energy=-6.761073D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:37 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.517322
0.180160 -0.037608
2
7
0
0.946349
0.951225 -0.750486
3
8
0
0.066596 -0.633145
0.714662
4
1
0
3.303568 -0.035742
1.093414
5
1
0
3.195402 -0.595541
1.570744
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134372 0.000000
3 O
1.196048 2.330419 0.000000
4 H
3.014796 3.151278 3.313357 0.000000
5 H
3.218792 3.583132 3.244028 0.743584 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 1.16D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.127145
0.239104 -0.000123
2
7
0
1.242589
0.032746 -0.001519
3
8
0
-1.049265
0.454942
0.001212
4
1
0
-0.227074 -2.754615
0.034096
5
1
0
-0.966940 -2.787869 -0.032305
--------------------------------------------------------------------Rotational constants (GHZ):
27.4429538
12.3386567
8.5123510
Leave Link 202 at Fri Oct 30 15:58:37 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.2339639453 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0027508813 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.2312130640 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:37 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.21D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:37 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:37 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Lowest energy guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/
Gau-7336.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999640 -0.000006
0.000004
0.026840 Ang= -3.08 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999320
0.000014 -0.000044 -0.036885 Ang= 4.23 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 3.68D-01
Max alpha theta= 0.627 degrees.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Fri Oct 30 15:58:37 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** 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= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:39 2015, MaxMem= 536870912 cpu:
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 5.54891050D-03 4.07688627D-03-7.20033918D-04
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.001912128 -0.003693388
0.003431032
2
7
-0.000166070 -0.000534487
0.000572702
3
8
0.002331943
0.004081007 -0.003775409
4
1
0.000226750 -0.000183765
0.000148861
5
1
-0.000480495
0.000330632 -0.000377186
------------------------------------------------------------------Cartesian Forces: Max
0.004081007 RMS
0.002107869
Leave Link 716 at Fri Oct 30 15:58:39 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/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
0.006029060 RMS
0.002054604
Search for a local minimum.
Step number 13 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .20546D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
8 10 12 11 13
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.27962
R2
0.06555 0.80684
R3
-0.00318 -0.05497 0.01056
R4
-0.00541 -0.02971 -0.01155 0.56182
A1
0.00180 -0.15729 -0.00230 0.00219 0.15938
A2
0.01670 0.05855 0.00018 -0.01365 0.04242
A3
-0.00295 -0.04282 0.00207 -0.00676 0.00072
A4
0.00626 0.03167 -0.00136 0.00834 -0.00481
A5
0.00034 -0.00586 0.00116 -0.00156 0.00262
A2
A3
A4
A5
A2
0.20501
A3
0.00456 0.01586
A4
0.01713 -0.00363 0.07445
A5
0.00343 0.00074 -0.00197 0.00109
ITU= 0 -1 0 0 -1 1 1 1 1 1
Use linear search instead of GDIIS.
Eigenvalues --0.00074 0.00398 0.01284 0.07095 0.09976
Eigenvalues --0.23000 0.56006 0.84647 1.28982
RFO step: Lambda=-5.03667859D-04 EMin= 7.39987785D-04
Quartic linear search produced a step of 0.08054.
Iteration 1 RMS(Cart)= 0.22010835 RMS(Int)= 0.02619486
Iteration 2 RMS(Cart)= 0.02664167 RMS(Int)= 0.00000875
Iteration 3 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 4.20D-01 DCOld= 1.00D+10 DXMaxT= 4.12D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX
Leave Link 103 at Fri Oct 30 15:58:39 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.642366
0.171310
0.009609
2
7
0
0.957859
0.948850 -0.754215
3
8
0
0.288985 -0.630286
0.786532
4
1
0
3.149176 -0.020973
1.060551
5
1
0
2.990851 -0.601943
1.488250
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134694 0.000000
3 O
1.170916 2.305420 0.000000
4 H
2.724987 3.005962 2.937183 0.000000
5 H
2.880917 3.400980 2.791647 0.738592 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 2.72D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.155126
0.183441
0.000292
2
7
0
1.249972 -0.114614 -0.002609
3
8
0
-0.966421
0.519850
0.001946
4
1
0
-0.696625 -2.404450
0.054110
5
1
0
-1.407694 -2.236143 -0.053459
---------------------------------------------------------------------
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=3.25D-06 MaxDP=4.13D-05 DE= 2.15D-08 OVMax= 7.93D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.837728639829
Delta-E=
-0.000000027700 Rises=F Damp=F
DIIS: error= 8.02D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.837728639829
IErMin= 3 ErrMin= 8.02D-06
ErrMax= 8.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-09 BMatP= 8.80D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.168D+00 0.219D+00 0.613D+00
Coeff:
0.168D+00 0.219D+00 0.613D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=9.72D-07 MaxDP=1.25D-05 DE=-2.77D-08 OVMax= 2.09D-05
Cycle 10 Pass 1 IDiag 1:
E= -185.837728642302
Delta-E=
-0.000000002473 Rises=F Damp=F
DIIS: error= 2.12D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.837728642302
IErMin= 4 ErrMin= 2.12D-06
ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 3.26D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.311D-01 0.930D-01 0.341D+00 0.534D+00
Coeff:
0.311D-01 0.930D-01 0.341D+00 0.534D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=2.98D-07 MaxDP=3.63D-06 DE=-2.47D-09 OVMax= 5.27D-06
Cycle 11 Pass 1 IDiag 1:
E= -185.837728642483
Delta-E=
-0.000000000181 Rises=F Damp=F
DIIS: error= 1.04D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.837728642483
IErMin= 5 ErrMin= 1.04D-06
ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-11 BMatP= 2.82D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.477D-02 0.274D-01 0.125D+00 0.343D+00 0.509D+00
Coeff:
-0.477D-02 0.274D-01 0.125D+00 0.343D+00 0.509D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=1.03D-07 MaxDP=1.22D-06 DE=-1.81D-10 OVMax= 1.58D-06
Cycle 12 Pass 1 IDiag 1:
E= -185.837728642520
Delta-E=
-0.000000000037 Rises=F Damp=F
DIIS: error= 1.04D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.837728642520
IErMin= 6 ErrMin= 1.04D-07
ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-13 BMatP= 5.51D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.272D-02 0.598D-02 0.214D-01 0.813D-01 0.122D+00 0.772D+00
Coeff:
-0.272D-02 0.598D-02 0.214D-01 0.813D-01 0.122D+00 0.772D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=1.24D-08 MaxDP=1.41D-07 DE=-3.72D-11 OVMax= 2.35D-07
Cycle 13 Pass 1 IDiag 1:
E= -185.837728642520
Delta-E=
0.000000000000 Rises=F Damp=F
DIIS: error= 6.93D-09 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 6 EnMin= -185.837728642520
IErMin= 7 ErrMin= 6.93D-09
ErrMax= 6.93D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-15 BMatP= 4.62D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.133D-03-0.410D-03-0.288D-02-0.790D-02-0.154D-01 0.217D-01
Coeff-Com: 0.100D+01
Coeff:
0.133D-03-0.410D-03-0.288D-02-0.790D-02-0.154D-01 0.217D-01
Coeff:
0.100D+01
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=1.70D-09 MaxDP=1.51D-08 DE= 3.69D-13 OVMax= 2.89D-08
13
DE= 9.03D-04 DEPred=-2.79D-04 R=-3.24D+00
Trust test=-3.24D+00 RLast= 3.25D-01 DXMaxT set to 2.06D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.27842
R2
0.09282 1.30180
R3
-0.00269 -0.04495 0.01105
R4
-0.00357 0.01362 -0.01104 0.56593
A1
-0.00479 -0.17729 -0.00224 -0.00133 0.14999
A2
0.00657 0.01057 -0.00118 -0.01918 0.02907
A3
0.00354 0.01913 0.00442 -0.00211 0.00737
A4
0.00637 0.04195 -0.00205 0.01022 -0.00779
A5
-0.00033 -0.01165 0.00102 -0.00213 0.00215
A2
A3
A4
A5
A2
0.18861
A3
0.00533 0.02302
A4
0.01524 -0.00566 0.07715
A5
0.00293 0.00030 -0.00224 0.00104
ITU= -1 0 -1 0 0 -1 1 1 1 1
Use linear search instead of GDIIS.
Energy rises -- skip Quadratic/GDIIS search.
Quartic linear search produced a step of -0.78366.
Iteration 1 RMS(Cart)= 0.18257659 RMS(Int)= 0.00617916
Iteration 2 RMS(Cart)= 0.00782368 RMS(Int)= 0.00000441
Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 3.29D-01 DCOld= 1.00D+10 DXMaxT= 2.06D-01 DXLimC= 3.00D
+00 Rises=T
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14426 0.00223 -0.00048 0.00000 -0.00048 2.14378
R2
2.21271 0.03540 0.03722 0.00000 0.03722 2.24993
R3
5.68044 0.00084 0.21520 0.00000 0.21520 5.89564
R4
1.39574 0.00282 0.00739 0.00000 0.00739 1.40313
A1
2.03433 -0.00029 0.04941 0.00000 0.04941 2.08374
A2
3.16718 -0.00294 -0.02122 0.00000 -0.02122 3.14597
A3
1.13511 0.00496 0.10543 0.00000 0.10543 1.24054
A4
3.14333 -0.00008 -0.00128 0.00000 -0.00128 3.14205
A5
3.32922 -0.00035 -0.05596 0.00000 -0.05596 3.27326
Item
Value
Threshold Converged?
Maximum Force
0.035398
0.000450
NO
RMS
Force
0.012019
0.000300
NO
Maximum Displacement
0.329278
0.001800
NO
RMS
Displacement
0.188893
0.001200
NO
Predicted change in Energy=-2.248132D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:43 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.544126
0.177960 -0.027122
2
7
0
0.948814
0.951231 -0.751856
3
8
0
0.114738 -0.633363
0.731122
4
1
0
3.270376 -0.032023
1.085797
5
1
0
3.151182 -0.596848
1.552785
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134442 0.000000
3 O
1.190611 2.325047 0.000000
4 H
2.952138 3.119840 3.231943 0.000000
5 H
3.145342 3.543775 3.145863 0.742504 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 1.69D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.141482
0.223181 -0.000020
2
7
0
1.245515 -0.037714 -0.001770
3
8
0
-1.016004
0.502068
0.001351
4
1
0
-0.421536 -2.674516
0.038523
5
1
0
-1.159417 -2.640293 -0.036802
--------------------------------------------------------------------Rotational constants (GHZ):
28.8024403
12.3765190
8.6575661
Leave Link 202 at Fri Oct 30 15:58:43 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.5253092188 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0028087847 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.5225004340 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:43 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:43 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:43 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Lowest energy guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/
Gau-7336.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999492 -0.000052
0.000005
0.031865 Ang= -3.65 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999087
0.000294 -0.000046 -0.042716 Ang= 4.90 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 2.16D-01
Max alpha theta= 2.468 degrees.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Fri Oct 30 15:58:43 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** 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= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838687017982
DIIS: error= 1.05D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838687017982
IErMin= 1 ErrMin= 1.05D-04
ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-07 BMatP= 4.50D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
14.833 Goal= None
Shift=
0.000
RMSDP=3.64D-05 MaxDP=3.16D-04
OVMax= 2.75D-04
Cycle 2 Pass 0 IDiag 1:
E= -185.838687494599
Delta-E=
-0.000000476618 Rises=F Damp=F
DIIS: error= 4.89D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838687494599
IErMin= 2 ErrMin= 4.89D-05
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.73D-07 MaxDP=3.86D-06 DE=-3.38D-09 OVMax= 4.54D-06
Cycle 8 Pass 1 IDiag 1:
E= -185.838682872808
Delta-E=
-0.000000000225 Rises=F Damp=F
DIIS: error= 2.26D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838682872808
IErMin= 5 ErrMin= 2.26D-07
ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-12 BMatP= 3.17D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.587D-02 0.765D-03 0.590D-01 0.251D+00 0.695D+00
Coeff:
-0.587D-02 0.765D-03 0.590D-01 0.251D+00 0.695D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.65D-08 MaxDP=2.88D-07 DE=-2.25D-10 OVMax= 5.02D-07
Cycle 9 Pass 1 IDiag 1:
E= -185.838682872810
Delta-E=
-0.000000000002 Rises=F Damp=F
DIIS: error= 4.07D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838682872810
IErMin= 6 ErrMin= 4.07D-08
ErrMax= 4.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-14 BMatP= 3.00D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.161D-02-0.213D-03 0.119D-01 0.500D-01 0.189D+00 0.750D+00
Coeff:
-0.161D-02-0.213D-03 0.119D-01 0.500D-01 0.189D+00 0.750D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=6.47D-09 MaxDP=7.83D-08 DE=-2.16D-12 OVMax= 1.35D-07
SCF Done: E(RB3LYP) = -185.838682873
A.U. after
9 cycles
NFock= 9 Conv=0.65D-08
-V/T= 2.0091
KE= 1.841554835041D+02 PE=-5.716644015801D+02 EE= 1.331477347692D+02
Leave Link 502 at Fri Oct 30 15:58:45 2015, MaxMem= 536870912 cpu:
1
.6
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:45 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:45 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:46 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-6.96506512D-03 5.97579723D-03-7.85487430D-04
***** Axes restored to original set *****
-------------------------------------------------------------------
Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000060781
0.001618063 -0.001840229
2
7
0.000465476 -0.000198154
0.000434204
3
8
-0.000409673 -0.001586613
0.001609016
4
1
0.000489546
0.000378685 -0.000298180
5
1
-0.000606129 -0.000211981
0.000095190
------------------------------------------------------------------Cartesian Forces: Max
0.001840229 RMS
0.000917249
Leave Link 716 at Fri Oct 30 15:58:46 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/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
0.002251059 RMS
0.000872832
Search for a local minimum.
Step number 15 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .87283D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points
9
8 10 12 11
14 13 15
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.27901
R2
0.10425 1.43325
R3
-0.00332 -0.05391 0.01075
R4
-0.00250 0.02977 -0.01157 0.56723
A1
-0.00415 -0.17399 -0.00283 -0.00010 0.14902
A2
0.00161 -0.03040 -0.00040 -0.02490 0.03072
A3
-0.00144 -0.04158 0.00349 -0.00687 0.00386
A4
0.00440 0.02507 -0.00134 0.00692 -0.00509
A5
0.00004 -0.00803 0.00098 -0.00156 0.00171
A2
A3
A4
A5
A2
0.18591
A3
0.00924 0.02357
A4
0.01215 -0.00286 0.07181
A5
0.00352 0.00021 -0.00132 0.00086
ITU= 0 -1 0 -1 0 0 -1 1 1 1
Use linear search instead of GDIIS.
Eigenvalues --0.00065 0.00766 0.02184 0.06955 0.11710
Eigenvalues --0.19540 0.56797 1.23232 1.50893
RFO step: Lambda=-2.11997379D-05 EMin= 6.51989869D-04
Quartic linear search produced a step of -0.02447.
Iteration 1 RMS(Cart)= 0.02494505 RMS(Int)= 0.00138437
Iteration 2 RMS(Cart)= 0.00110417 RMS(Int)= 0.00000168
Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 3.88D-02 DCOld= 1.00D+10 DXMaxT= 2.06D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14378 -0.00005 0.00000 -0.00007 -0.00007 2.14371
R2
2.24993 0.00225 0.00025 -0.00037 -0.00012 2.24981
R3
5.89564 -0.00026 0.00145 -0.01847 -0.01701 5.87863
R4
1.40313 0.00032 0.00005 -0.00018 -0.00013 1.40300
A1
A2
A3
A4
A5
2.08374
3.14597
1.24054
3.14205
3.27326
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.5497398224 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0028175167 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.5469223058 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:46 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:46 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:46 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999991 -0.000008 -0.000004 -0.004249 Ang= -0.49 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 402 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn=
1 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 NMtDT
0=
0
Petite list used in FoFCou.
Harris En= -185.842236332843
Leave Link 401 at Fri Oct 30 15:58:46 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** 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= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838698571397
DIIS: error= 2.36D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838698571397
IErMin= 1 ErrMin= 2.36D-04
ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 3.74D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.028 Goal= None
Shift=
0.000
RMSDP=9.92D-05 MaxDP=8.20D-04
OVMax= 7.28D-04
Cycle 2 Pass 0 IDiag 1:
E= -185.838704527147
Delta-E=
-0.000005955751 Rises=F Damp=F
DIIS: error= 2.37D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838704527147
IErMin= 2 ErrMin= 2.37D-05
ErrMax= 2.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-08 BMatP= 3.74D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.732D-01 0.107D+01
Coeff:
-0.732D-01 0.107D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=7.77D-06 MaxDP=5.94D-05 DE=-5.96D-06 OVMax= 9.77D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -185.838699572179
Delta-E=
0.000004954969 Rises=F Damp=F
DIIS: error= 3.05D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838699572179
IErMin= 1 ErrMin= 3.05D-05
ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-08 BMatP= 4.79D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=7.77D-06 MaxDP=5.94D-05 DE= 4.95D-06 OVMax= 2.72D-04
Cycle 4 Pass 1 IDiag 1:
E= -185.838699272781
Delta-E=
0.000000299398 Rises=F Damp=F
DIIS: error= 9.44D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.838699572179
IErMin= 1 ErrMin= 3.05D-05
Leave Link 701 at Fri Oct 30 15:58:48 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:48 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:49 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-6.73765134D-03 7.23249694D-03-7.26539745D-04
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000352407
0.001788582 -0.001505947
2
7
0.000341209 -0.000229299
0.000195243
3
8
-0.000588706 -0.001719340
0.001511599
4
1
0.000505654
0.000425119 -0.000312729
5
1
-0.000610563 -0.000265063
0.000111834
------------------------------------------------------------------Cartesian Forces: Max
0.001788582 RMS
0.000908318
Leave Link 716 at Fri Oct 30 15:58:49 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/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
0.002345244 RMS
0.000863579
Search for a local minimum.
Step number 16 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .86358D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points
8 10 12 11 14
13 15 16
DE= -1.67D-05 DEPred=-1.07D-05 R= 1.56D+00
TightC=F SS= 1.41D+00 RLast= 9.94D-02 DXNew= 3.4626D-01 2.9807D-01
Trust test= 1.56D+00 RLast= 9.94D-02 DXMaxT set to 2.98D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.27980
R2
0.11784 1.36325
R3
R4
A1
A2
A3
A4
A5
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:49 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:49 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999717
0.000003
0.000000 -0.023794 Ang= 2.73 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 402 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn=
1 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 NMtDT
0=
0
Petite list used in FoFCou.
Harris En= -185.842159472903
Leave Link 401 at Fri Oct 30 15:58:49 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** 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= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838676417034
DIIS: error= 9.14D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838676417034
IErMin= 1 ErrMin= 9.14D-04
ErrMax= 9.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 3.32D-05
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.14D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.020 Goal= None
Shift=
RMSDP=3.05D-04 MaxDP=3.43D-03
0.000
OVMax= 2.38D-03
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:52 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-7.11063685D-03 1.15377990D-02 1.35805132D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.001885107
0.001705671 -0.001891410
2
7
-0.000252265
0.000313396 -0.000092790
3
8
-0.001620180 -0.002145225
0.002129395
4
1
0.000593605
0.000510040 -0.000354425
5
1
-0.000606268 -0.000383883
0.000209231
------------------------------------------------------------------Cartesian Forces: Max
0.002145225 RMS
0.001245498
Leave Link 716 at Fri Oct 30 15:58:52 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/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
0.003398498 RMS
0.001228345
Search for a local minimum.
Step number 17 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .12283D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
8 10 12 11 14
13 15 16 17
DE= -2.54D-05 DEPred=-2.08D-05 R= 1.22D+00
TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0129D-01 3.7529D-01
Trust test= 1.22D+00 RLast= 1.25D-01 DXMaxT set to 3.75D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28331
R2
0.12711 1.23519
R3
-0.00365 -0.01925 0.00667
R4
0.00184 0.00399 -0.00617 0.56393
A1
-0.00945 -0.09653 -0.01618 0.01247 0.10991
A2
0.02040 0.18796 -0.01162 0.00925 -0.01829
A3
0.00102 -0.00189 0.00274 -0.00217 -0.00094
A4
-0.00051 -0.01137 -0.00211 0.00274 -0.00425
A5
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=1 Diff= 8.25D-02
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.112806
0.235485 -0.001885
2
7
0
1.236588
0.081866
0.002006
3
8
0
-1.067900
0.385931
0.000004
4
1
0
-0.080708 -2.645411 -0.022352
5
1
0
-0.821850 -2.663494
0.021470
--------------------------------------------------------------------Rotational constants (GHZ):
30.4528376
12.3987150
8.8115854
Leave Link 202 at Fri Oct 30 15:58:52 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.7323229906 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0028871471 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.7294358435 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:52 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:52 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:52 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Coeff:
-0.902D-02-0.189D-01 0.110D+00 0.918D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.11D-07 MaxDP=2.40D-06 DE=-4.06D-08 OVMax= 3.30D-06
Cycle 8 Pass 1 IDiag 1:
E= -185.838740829786
Delta-E=
-0.000000000121 Rises=F Damp=F
DIIS: error= 1.76D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838740829786
IErMin= 5 ErrMin= 1.76D-07
ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 1.69D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.738D-02-0.644D-02 0.249D-01 0.227D+00 0.762D+00
Coeff:
-0.738D-02-0.644D-02 0.249D-01 0.227D+00 0.762D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.51D-08 MaxDP=2.47D-07 DE=-1.21D-10 OVMax= 4.51D-07
Cycle 9 Pass 1 IDiag 1:
E= -185.838740829788
Delta-E=
-0.000000000002 Rises=F Damp=F
DIIS: error= 2.16D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838740829788
IErMin= 6 ErrMin= 2.16D-08
ErrMax= 2.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-14 BMatP= 2.07D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.635D-03-0.556D-03 0.126D-02 0.108D-01 0.127D+00 0.862D+00
Coeff:
-0.635D-03-0.556D-03 0.126D-02 0.108D-01 0.127D+00 0.862D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.73D-09 MaxDP=5.41D-08 DE=-2.39D-12 OVMax= 9.88D-08
SCF Done: E(RB3LYP) = -185.838740830
A.U. after
9 cycles
NFock= 9 Conv=0.57D-08
-V/T= 2.0091
KE= 1.841581893913D+02 PE=-5.720774777042D+02 EE= 1.333511116396D+02
Leave Link 502 at Fri Oct 30 15:58:54 2015, MaxMem= 536870912 cpu:
1
.7
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:54 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:54 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:55 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-5.83474319D-03 1.24174958D-02-1.16131485D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.001512379
0.002122225 -0.000718544
2
7
-0.000236816 -0.000110910 -0.000534299
3
8
-0.001326996 -0.002095394
0.001334020
4
1
0.000555311
0.000298509 -0.000103516
5
1
-0.000503878 -0.000214429
0.000022338
------------------------------------------------------------------Cartesian Forces: Max
0.002122225 RMS
0.001042467
Leave Link 716 at Fri Oct 30 15:58:55 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/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
0.002764711 RMS
0.001039680
Search for a local minimum.
Step number 18 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .10397D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
8 10 12 11 14
13 15 16 17 18
DE= -1.58D-05 DEPred=-1.39D-05 R= 1.14D+00
TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 6.3116D-01 2.2526D-01
Trust test= 1.14D+00 RLast= 7.51D-02 DXMaxT set to 3.75D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28156
R2
0.09973 0.93003
R3
-0.00204 -0.00343 0.00655
R4
-0.00300 -0.04696 -0.00476 0.55734
A1
-0.00490 -0.03444 -0.01989 0.02258 0.09477
A2
0.02198 0.14780 -0.00647 -0.00123 -0.01330
A3
0.00113 0.00090 0.00304 -0.00245 0.00032
A4
0.00969 0.05422 0.00281 0.00242 -0.01597
A5
0.00190 0.00861 0.00025 0.00092 -0.00316
A2
A3
A4
A5
A2
0.24577
A3
0.00656 0.02420
A4
0.04496 0.00038 0.15057
A5
0.00927 0.00023 0.00367 0.00122
ITU= 1 1 1 0 -1 0 -1 0 0 -1
Use linear search instead of GDIIS.
Eigenvalues --0.00076 0.00142 0.02445 0.09294 0.13575
Eigenvalues --0.22940 0.55324 0.94157 1.31249
RFO step: Lambda=-1.51224896D-04 EMin= 7.56741411D-04
Quartic linear search produced a step of 2.00000.
Iteration 1 RMS(Cart)= 0.09050054 RMS(Int)= 0.04885254
Iteration 2 RMS(Cart)= 0.05255259 RMS(Int)= 0.00011095
Iteration 3 RMS(Cart)= 0.00018366 RMS(Int)= 0.00000001
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.99D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
R2
R3
R4
A1
A2
A3
A4
A5
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
69.0801029694 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0030264468 Hartrees.
Nuclear repulsion after empirical dispersion term =
69.0770765226 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:55 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:55 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:55 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.994501
0.000055 -0.000012 -0.104726 Ang= 12.02 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 402 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn=
1 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 NMtDT
0=
0
Petite list used in FoFCou.
Harris En= -185.841666135948
Leave Link 401 at Fri Oct 30 15:58:55 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** 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= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.837419256861
DIIS: error= 3.76D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.837419256861
IErMin= 1 ErrMin= 3.76D-03
ErrMax= 3.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-04 BMatP= 7.68D-04
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.004 Goal= None
Shift=
0.000
GapD=
2.004 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.19D-04 MaxDP=9.57D-03
OVMax= 1.35D-02
Cycle 2 Pass 0 IDiag 1:
E= -185.838609972081
Delta-E=
-0.001190715220 Rises=F Damp=F
DIIS: error= 5.29D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838609972081
IErMin= 2 ErrMin= 5.29D-04
ErrMax= 5.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 7.68D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.29D-03
Coeff-Com: -0.689D-01 0.107D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff:
-0.685D-01 0.107D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=9.20D-05 MaxDP=7.32D-04 DE=-1.19D-03 OVMax= 1.55D-03
Cycle 3 Pass 0 IDiag 1:
E= -185.838615597156
Delta-E=
-0.000005625075 Rises=F Damp=F
DIIS: error= 4.45D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838615597156
IErMin= 3 ErrMin= 4.45D-04
ErrMax= 4.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-06 BMatP= 1.03D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03
Coeff-Com: -0.383D-01 0.560D+00 0.479D+00
Coeff-En: 0.000D+00 0.160D+00 0.840D+00
Coeff:
-0.381D-01 0.558D+00 0.480D+00
Gap=
0.323 Goal= None
Shift=
0.000
9 Pass 1 IDiag 1:
E= -185.838617137132
Delta-E=
-0.000000002418 Rises=F Damp=F
DIIS: error= 5.91D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838617137132
IErMin= 4 ErrMin= 5.91D-06
ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 4.34D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.436D-01 0.770D-01 0.374D+00 0.505D+00
Coeff:
0.436D-01 0.770D-01 0.374D+00 0.505D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.51D-07 MaxDP=7.10D-06 DE=-2.42D-09 OVMax= 1.19D-05
Cycle 10 Pass 1 IDiag 1:
E= -185.838617138280
Delta-E=
-0.000000001147 Rises=F Damp=F
DIIS: error= 3.37D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838617138280
IErMin= 5 ErrMin= 3.37D-07
ErrMax= 3.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 1.47D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.941D-02 0.941D-02 0.944D-01 0.169D+00 0.736D+00
Coeff:
-0.941D-02 0.941D-02 0.944D-01 0.169D+00 0.736D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=7.31D-08 MaxDP=6.98D-07 DE=-1.15D-09 OVMax= 8.43D-07
Cycle 11 Pass 1 IDiag 1:
E= -185.838617138289
Delta-E=
-0.000000000010 Rises=F Damp=F
DIIS: error= 4.67D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838617138289
IErMin= 6 ErrMin= 4.67D-08
ErrMax= 4.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 1.03D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.425D-02 0.115D-02 0.227D-01 0.401D-01 0.218D+00 0.722D+00
Coeff:
-0.425D-02 0.115D-02 0.227D-01 0.401D-01 0.218D+00 0.722D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=9.12D-09 MaxDP=8.38D-08 DE=-9.55D-12 OVMax= 1.29D-07
SCF Done: E(RB3LYP) = -185.838617138
A.U. after 11 cycles
NFock= 11 Conv=0.91D-08
-V/T= 2.0091
KE= 1.841596832881D+02 PE=-5.727702509636D+02 EE= 1.336948740146D+02
Leave Link 502 at Fri Oct 30 15:58:57 2015, MaxMem= 536870912 cpu:
1
.8
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:58 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:58 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.001999428 RMS
0.000859919
Search for a local minimum.
Step number 19 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .85992D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 10 12 11 14 13
15 16 17 19 18
DE= 1.24D-04 DEPred=-4.32D-05 R=-2.86D+00
Trust test=-2.86D+00 RLast= 3.98D-01 DXMaxT set to 1.88D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.27890
R2
0.07939 0.80750
R3
-0.00227 -0.00598 0.00806
R4
-0.00469 -0.05834 -0.00581 0.55680
A1
-0.00044 0.00008 -0.01915 0.02551 0.08951
A2
0.01134 0.05264 -0.00433 -0.01011 0.00370
A3
0.00101 -0.01558 0.00498 -0.00387 0.00172
A4
0.00392 0.00626 0.00145 -0.00183 -0.01237
A5
0.00091 0.00398 0.00047 0.00019 -0.00157
A2
A3
A4
A5
A2
0.21353
A3
0.01347 0.03112
A4
0.02625 -0.00041 0.15521
A5
0.00499 -0.00070 0.00131 0.00111
ITU= -1 1 1 1 0 -1 0 -1 0 0
Use linear search instead of GDIIS.
Energy rises -- skip Quadratic/GDIIS search.
Quartic linear search produced a step of -0.78695.
Iteration 1 RMS(Cart)= 0.08235944 RMS(Int)= 0.02400224
Iteration 2 RMS(Cart)= 0.02493138 RMS(Int)= 0.00002949
Iteration 3 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 1.88D-01 DXLimC= 3.00D
+00 Rises=T
Variable
Old X
-DE/DX
Leave Link 103 at Fri Oct 30 15:58:58 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.578284
0.165100 -0.003240
2
7
0
1.010061
0.949978 -0.698887
3
8
0
0.135559 -0.657253
0.734762
4
1
0
3.247686 -0.059656
1.008249
5
1
0
3.057648 -0.531211
1.549842
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134191 0.000000
3 O
1.190344 2.324499 0.000000
4 H
2.863448 2.990090 3.180763 0.000000
5 H
3.007351 3.382797 3.036255 0.742834 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=1 Diff= 2.40D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.097342
0.239171 -0.001230
2
7
0
1.227314
0.141494
0.002208
3
8
0
-1.089590
0.329229 -0.000697
4
1
0
0.091129 -2.624083 -0.033913
5
1
0
-0.647004 -2.674411
0.032637
--------------------------------------------------------------------Rotational constants (GHZ):
31.0665621
12.4056003
8.8661489
Leave Link 202 at Fri Oct 30 15:58:58 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.8024512924 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0029164732 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.7995348191 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:58 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:58 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:59 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Lowest energy guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/
Gau-7336.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999606
0.000006
0.000001 -0.028074 Ang= 3.22 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.997049 -0.000049
0.000014
0.076769 Ang= -8.81 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 2.13D-01
Max alpha theta= 1.157 degrees.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Fri Oct 30 15:58:59 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:59:01 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-5.20309514D-03 1.36047089D-02-4.64162225D-04
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.001574076
0.001848014 -0.000730635
2
7
-0.000374063
0.000018211 -0.000556396
3
8
-0.001331641 -0.001898314
0.001292335
4
1
0.000549545
0.000203474
0.000048379
5
1
-0.000417917 -0.000171385 -0.000053683
------------------------------------------------------------------Cartesian Forces: Max
0.001898314 RMS
0.000982384
Leave Link 716 at Fri Oct 30 15:59:01 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/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
0.002608098 RMS
0.000971790
Search for a local minimum.
Step number 20 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .97179D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 12 11 14 13 15
16 17 18 19 20
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.27953
R2
0.08338 0.82749
R3
-0.00242 -0.00537 0.00833
R4
-0.00435 -0.05780 -0.00577 0.55702
A1
-0.00003 0.00056 -0.01877 0.02573 0.08875
A2
0.01175 0.06295 -0.00527 -0.00876 0.00803
A3
0.00100 -0.00965 0.00522 -0.00321 0.00244
A4
0.00496 0.02003 0.00123 -0.00157 -0.01216
A5
0.00087 0.00461 0.00041 0.00016 -0.00128
A2
A3
A4
A5
A2
A3
A4
A5
0.20189
0.01043 0.03092
0.02204 -0.00225 0.15522
0.00400 -0.00088 0.00126 0.00115
ITU= 0 -1 1 1 1 0 -1 0 -1 0
Eigenvalues --0.00091 0.00297 0.03117 0.08763 0.15037
Eigenvalues --0.20445 0.54660 0.83093 1.29527
En-DIIS/RFO-DIIS IScMMF=
0 using points:
20 19
RFO step: Lambda=-1.11930910D-05.
NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 1.29D-04 SmlDif= 1.00D-05
RMS Error= 0.1678632155D-02 NUsed= 2 EDIIS=F
DidBck=F Rises=F RFO-DIIS coefs:
1.00593 -0.00593
Iteration 1 RMS(Cart)= 0.02620789 RMS(Int)= 0.00142284
Iteration 2 RMS(Cart)= 0.00113214 RMS(Int)= 0.00000173
Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 4.30D-02 DCOld= 1.00D+10 DXMaxT= 1.88D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14331 0.00029 0.00000 -0.00006 -0.00006 2.14325
R2
2.24942 0.00261 0.00000 0.00251 0.00250 2.25193
R3
5.65045 0.00008 0.00161 -0.01757 -0.01596 5.63449
R4
1.40375 0.00018 -0.00001 0.00087 0.00087 1.40462
A1
2.02546 -0.00057 0.00040 -0.00926 -0.00886 2.01660
A2
3.13105 0.00101 0.00003 0.00177 0.00180 3.13286
A3
1.26839 0.00002 -0.00025 0.00751 0.00726 1.27565
A4
3.13819 0.00046 -0.00004 0.00118 0.00114 3.13933
A5
3.02708 0.00013 0.00081 0.09553 0.09633 3.12341
Item
Value
Threshold Converged?
Maximum Force
0.002608
0.000450
NO
RMS
Force
0.000972
0.000300
NO
Maximum Displacement
0.042966
0.001800
NO
RMS
Displacement
0.026153
0.001200
NO
Predicted change in Energy=-1.268373D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:59:01 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.578713
0.163488 -0.001339
2
7
0
1.018782
0.941160 -0.699827
3
8
0
0.125152 -0.653050
0.738676
4
1
0
3.246837 -0.036920
1.023346
5
1
0
3.059754 -0.547720
1.529870
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134160 0.000000
3 O
1.191669 2.325805 0.000000
4 H
2.865140 2.981643 3.194616 0.000000
5 H
3.000997 3.369552 3.041212 0.743292 0.000000
Stoichiometry
H2N2O
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999861
0.000003
0.000004 -0.016646 Ang= 1.91 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 402 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn=
1 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 NMtDT
0=
0
Petite list used in FoFCou.
Harris En= -185.842103557044
Leave Link 401 at Fri Oct 30 15:59:02 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** 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= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838737530765
DIIS: error= 6.10D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838737530765
IErMin= 1 ErrMin= 6.10D-04
ErrMax= 6.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 2.03D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.10D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.006 Goal= None
Shift=
0.000
RMSDP=1.40D-04 MaxDP=1.41D-03
OVMax= 1.94D-03
Cycle 2 Pass 0 IDiag 1:
E= -185.838768369671
Delta-E=
-0.000030838905 Rises=F Damp=F
DIIS: error= 9.75D-05 at cycle 2 NSaved= 2.
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.093719
0.237085 -0.000474
2
7
0
1.225211
0.159000
0.000150
3
8
0
-1.096158
0.315094
0.000276
4
1
0
0.139373 -2.622561
0.001997
5
1
0
-0.602616 -2.670793 -0.001933
--------------------------------------------------------------------Rotational constants (GHZ):
31.2286470
12.3835437
8.8672795
Leave Link 202 at Fri Oct 30 15:59:04 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.7636413295 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0029234521 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.7607178774 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:04 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:05 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:05 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999958
0.000002
0.000000
0.009125 Ang= 1.05 deg.
Guess basis will be translated and rotated to current coordinates.
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.010 Goal= None
Shift=
RMSDP=1.05D-04 MaxDP=1.23D-03
0.000
OVMax= 1.37D-03
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000768764 -0.000463608
0.000242236
2
7
0.000030325 -0.000129825
0.000172995
3
8
0.000562932
0.000579509 -0.000457116
4
1
0.000437557 -0.000238068
0.000344740
5
1
-0.000262049
0.000251993 -0.000302856
------------------------------------------------------------------Cartesian Forces: Max
0.000768764 RMS
0.000397061
Leave Link 716 at Fri Oct 30 15:59:11 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/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
0.000894152 RMS
0.000409834
Search for a local minimum.
Step number 23 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .40983D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 13 15 16 17 18
19 20 21 22 23
DE= -6.00D-06 DEPred=-3.78D-06 R= 1.59D+00
TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 4.9635D-01 8.5296D-02
Trust test= 1.59D+00 RLast= 2.84D-02 DXMaxT set to 2.95D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28673
R2
0.11789 1.03125
R3
-0.00648 -0.03042 0.00724
R4
0.00284 -0.00863 -0.00542 0.56057
A1
0.00975 0.06340 -0.00761 0.01169 0.02247
A2
0.03734 0.16859 -0.02697 0.02383 0.05553
A3
-0.00458 -0.04307 0.00892 -0.01108 -0.01119
A4
0.01118 0.03816 -0.00722 0.00750 0.01386
A5
0.00189 0.01011 -0.00141 0.00290 0.00359
A2
A3
A4
A5
A2
0.32817
A3
-0.02067 0.02936
A4
0.04101 -0.01141 0.15793
A5
0.01045 -0.00197 0.00125 0.00184
ITU= 1 1 1 0 -1 1 1 1 0 -1
Eigenvalues --0.00121 0.00283 0.00930 0.02976 0.14892
Eigenvalues --0.30179 0.56403 1.02240 1.34531
En-DIIS/RFO-DIIS IScMMF=
0 using points:
23 22 21 20 19
RFO step: Lambda=-3.03487643D-06.
NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.29D-04 SmlDif= 1.00D-05
RMS Error= 0.1459640204D-02 NUsed= 5 EDIIS=F
DidBck=F Rises=F RFO-DIIS coefs:
2.85873 -1.76231 -0.20537
0.09961
0.00934
Iteration 1 RMS(Cart)= 0.02323966 RMS(Int)= 0.00057427
Iteration 2 RMS(Cart)= 0.00042120 RMS(Int)= 0.00000021
Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 4.31D-02 DCOld= 1.00D+10 DXMaxT= 2.95D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX
Leave Link 103 at Fri Oct 30 15:59:11 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.595584
0.165115
0.004063
2
7
0
1.010392
0.939859 -0.712957
3
8
0
0.156070 -0.651144
0.754809
4
1
0
3.244919 -0.023783
1.042013
5
1
0
3.022273 -0.563089
1.502799
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134201 0.000000
3 O
1.192925 2.327121 0.000000
4 H
2.851666 3.000272 3.164973 0.000000
5 H
2.943690 3.349043 2.963505 0.743469 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 5.43D-02
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.106671
0.227763
0.000803
2
7
0
1.234717
0.109783 -0.001280
3
8
0
-1.079345
0.355964
0.000380
4
1
0
-0.006570 -2.621596
0.018827
5
1
0
-0.748381 -2.588941 -0.018531
---------------------------------------------------------------------
Coeff:
-0.210D-01 0.617D+00 0.404D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.53D-05 MaxDP=3.01D-04 DE= 1.55D-07 OVMax= 6.10D-04
Cycle 4 Pass 0 IDiag 1:
E= -185.838792659109
Delta-E=
-0.000000377772 Rises=F Damp=F
DIIS: error= 1.20D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838792659109
IErMin= 2 ErrMin= 1.19D-04
ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-07 BMatP= 6.49D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03
Coeff-Com: -0.138D-01 0.181D+00 0.392D+00 0.440D+00
Coeff-En: 0.000D+00 0.000D+00 0.411D+00 0.589D+00
Coeff:
-0.137D-01 0.181D+00 0.393D+00 0.440D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.13D-05 MaxDP=1.42D-04 DE=-3.78D-07 OVMax= 2.73D-04
Cycle 5 Pass 0 IDiag 1:
E= -185.838793187890
Delta-E=
-0.000000528782 Rises=F Damp=F
DIIS: error= 1.75D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838793187890
IErMin= 5 ErrMin= 1.75D-05
ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 6.49D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.615D-02 0.781D-01 0.228D+00 0.271D+00 0.429D+00
Coeff:
-0.615D-02 0.781D-01 0.228D+00 0.271D+00 0.429D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.51D-06 MaxDP=2.51D-05 DE=-5.29D-07 OVMax= 3.23D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 6 Pass 1 IDiag 1:
E= -185.838790038862
Delta-E=
0.000003149029 Rises=F Damp=F
DIIS: error= 4.77D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838790038862
IErMin= 1 ErrMin= 4.77D-06
ErrMax= 4.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 2.07D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.51D-06 MaxDP=2.51D-05 DE= 3.15D-06 OVMax= 2.08D-05
Cycle 7 Pass 1 IDiag 1:
E= -185.838790039063
Delta-E=
-0.000000000201 Rises=F Damp=F
DIIS: error= 8.26D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838790039063
IErMin= 1 ErrMin= 4.77D-06
ErrMax= 8.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 2.07D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.532D+00 0.468D+00
Coeff:
0.532D+00 0.468D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=9.47D-07 MaxDP=1.52D-05 DE=-2.01D-10 OVMax= 1.79D-05
Cycle 8 Pass 1 IDiag 1:
E= -185.838790040076
Delta-E=
-0.000000001014 Rises=F Damp=F
DIIS: error= 4.10D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838790040076
IErMin= 3 ErrMin= 4.10D-06
ErrMax= 4.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 2.07D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.108D+00 0.378D+00 0.514D+00
Coeff:
0.108D+00 0.378D+00 0.514D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=6.45D-07 MaxDP=9.28D-06 DE=-1.01D-09 OVMax= 1.61D-05
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:59:14 2015, MaxMem= 536870912 cpu:
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 2.09660684D-03 9.95750554D-03 3.54371038D-04
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.001491314 -0.000825795 -0.000031693
2
7
0.000278243 -0.000141745
0.000504889
3
8
0.000974283
0.000958374 -0.000543221
4
1
0.000456193 -0.000237448
0.000299385
5
1
-0.000217405
0.000246614 -0.000229359
------------------------------------------------------------------Cartesian Forces: Max
0.001491314 RMS
0.000629126
Leave Link 716 at Fri Oct 30 15:59:14 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l103.exe)
0 NMtDT
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.001356066 RMS
0.000660567
Search for a local minimum.
Step number 24 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .66057D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 15 16 17 18 19
20 21 22 23 24
DE= -1.45D-05 DEPred=-9.57D-06 R= 1.52D+00
TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 4.9635D-01 1.7771D-01
Trust test= 1.52D+00 RLast= 5.92D-02 DXMaxT set to 2.95D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28863
R2
0.12014 1.02792
R3
-0.00717 -0.02889 0.00701
R4
-0.00054 -0.02989 -0.00229 0.55355
A1
0.00647 0.03958 -0.00405 0.00340 0.01099
A2
0.04868 0.18732 -0.03191 0.00936 0.04212
A3
-0.00982 -0.06038 0.01158 -0.00926 -0.01047
A4
0.01808 0.06079 -0.01176 0.00713 0.01509
A5
0.00245 0.01086 -0.00161 0.00178 0.00257
A2
A3
A4
A5
A2
0.39350
A3
-0.04894 0.03844
A4
0.07760 -0.02498 0.17264
A5
0.01375 -0.00352 0.00344 0.00199
ITU= 1 1 1 1 0 -1 1 1 1 0
Eigenvalues --0.00123 0.00228 0.00555 0.03081 0.14877
Eigenvalues --0.36599 0.55493 1.03026 1.35486
En-DIIS/RFO-DIIS IScMMF=
0 using points:
24 23 22 21 20
RFO step: Lambda=-5.38646097D-06.
Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.116798
0.221161
0.001706
2
7
0
1.241033
0.071216 -0.001917
3
8
0
-1.064663
0.387676
0.000193
4
1
0
-0.126716 -2.627710
0.022943
5
1
0
-0.860795 -2.520342 -0.023014
--------------------------------------------------------------------Rotational constants (GHZ):
32.2183548
12.3563954
8.9314895
Leave Link 202 at Fri Oct 30 15:59:14 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.8388543547 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0029537884 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.8359005663 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:14 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.20D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:14 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:15 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999825 -0.000074
0.000006
0.018713 Ang= -2.14 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
8 Pass 1 IDiag 1:
E= -185.838809902506
Delta-E=
0.000000000621 Rises=F Damp=F
DIIS: error= 6.28D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin= -185.838809903127
IErMin= 3 ErrMin= 4.24D-06
ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 9.88D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.588D-02 0.290D-01 0.573D+00 0.392D+00
Coeff:
0.588D-02 0.290D-01 0.573D+00 0.392D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.94D-07 MaxDP=7.21D-06 DE= 6.21D-10 OVMax= 1.44D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.838809903946
Delta-E=
-0.000000001440 Rises=F Damp=F
DIIS: error= 2.52D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838809903946
IErMin= 5 ErrMin= 2.52D-07
ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-12 BMatP= 9.88D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.517D-02 0.531D-02 0.198D+00 0.148D+00 0.654D+00
Coeff:
-0.517D-02 0.531D-02 0.198D+00 0.148D+00 0.654D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=4.37D-08 MaxDP=3.87D-07 DE=-1.44D-09 OVMax= 6.01D-07
Cycle 10 Pass 1 IDiag 1:
E= -185.838809903951
Delta-E=
-0.000000000005 Rises=F Damp=F
DIIS: error= 3.70D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838809903951
IErMin= 6 ErrMin= 3.70D-08
ErrMax= 3.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-14 BMatP= 5.12D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.166D-02 0.255D-03 0.305D-01 0.202D-01 0.123D+00 0.828D+00
Coeff:
-0.166D-02 0.255D-03 0.305D-01 0.202D-01 0.123D+00 0.828D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.25D-09 MaxDP=7.58D-08 DE=-5.14D-12 OVMax= 1.24D-07
SCF Done: E(RB3LYP) = -185.838809904
A.U. after 10 cycles
NFock= 10 Conv=0.53D-08
-V/T= 2.0092
KE= 1.841481892487D+02 PE=-5.722853957599D+02 EE= 1.334624960409D+02
Leave Link 502 at Fri Oct 30 15:59:17 2015, MaxMem= 536870912 cpu:
1
.7
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:59:17 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:59:17 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
--------------------------------------------------------------------1
7
0
0.134227
0.216506
0.001697
2
7
0
1.248348
0.004629 -0.001210
3
8
0
-1.036689
0.444366 -0.000381
4
1
0
-0.344725 -2.682394
0.007828
5
1
0
-1.039789 -2.420480 -0.008189
--------------------------------------------------------------------Rotational constants (GHZ):
31.7910516
12.3413133
8.8902096
Leave Link 202 at Fri Oct 30 15:59:17 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.7938393628 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0029281850 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.7909111778 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:17 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:18 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:18 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999486 -0.000119
0.000021
0.032062 Ang= -3.67 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
A3
A4
A5
-0.00989 0.02835
0.07676 -0.01655 0.18671
0.00473 -0.00096 0.00121 0.00136
ITU= 1 1 1 1 1 1 0 -1 1 1
Eigenvalues --0.00062 0.00126 0.00454 0.02703 0.15234
Eigenvalues --0.33977 0.54988 0.91043 1.31272
En-DIIS/RFO-DIIS IScMMF=
0 using points:
26 25 24 23 22
RFO step: Lambda=-6.89338481D-06.
NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.00D-06 SmlDif= 1.00D-05
RMS Error= 0.2965477769D-02 NUsed= 5 EDIIS=F
Point number 4 has GDIIS coefficient -1.69D+01 and has been removed
DidBck=F Rises=F RFO-DIIS coefs:
1.47679
2.68621 -4.90319
0.00000
1.74019
Iteration 1 RMS(Cart)= 0.06798579 RMS(Int)= 0.00880424
Iteration 2 RMS(Cart)= 0.00781765 RMS(Int)= 0.00001731
Iteration 3 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 4.96D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14312 -0.00028 -0.00018 -0.00009 -0.00027 2.14285
R2
2.25422 -0.00088 -0.00058 0.00028 -0.00030 2.25393
R3
5.90310 0.00012 0.19398 0.02021 0.21419 6.11729
R4
1.40397 0.00017 -0.00095 0.00069 -0.00026 1.40371
A1
1.74549 -0.00017 -0.16090 -0.01995 -0.18085 1.56464
A2
3.14584 -0.00144 -0.00104 -0.00444 -0.00548 3.14037
A3
1.22363 0.00005 -0.01689 -0.00792 -0.02481 1.19882
A4
3.14603 -0.00065 0.00140 -0.00419 -0.00279 3.14324
A5
3.16846 -0.00003 -0.07824 0.05111 -0.02712 3.14134
Item
Value
Threshold Converged?
Maximum Force
0.001443
0.000450
NO
RMS
Force
0.000618
0.000300
NO
Maximum Displacement
0.111020
0.001800
NO
RMS
Displacement
0.068300
0.001200
NO
Predicted change in Energy=-3.764637D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:59:21 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.586677
0.172057 -0.007386
2
7
0
0.935587
0.957412 -0.747197
3
8
0
0.221429 -0.655470
0.770038
4
1
0
3.376434 -0.074385
1.112019
5
1
0
2.909110 -0.532655
1.463252
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.133950 0.000000
3 O
1.192726 2.326674 0.000000
4 H
3.016047 3.237132 3.226246 0.000000
5 H
2.837797 3.316803 2.778356 0.742810 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 1.45D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.158087
0.206445
0.000628
2
7
0
1.253259 -0.087559 -0.000306
3
8
0
-0.994230
0.514276 -0.000286
4
1
0
-0.664975 -2.695125 -0.000394
5
1
0
-1.260599 -2.251282
0.000435
--------------------------------------------------------------------Rotational constants (GHZ):
31.8034570
12.3049125
8.8722135
Leave Link 202 at Fri Oct 30 15:59:21 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.7917437768 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0029135530 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.7888302239 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:21 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:21 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:21 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999034 -0.000033
0.000012
0.043947 Ang= -5.04 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 402 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn=
1 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 NMtDT
0=
0
Petite list used in FoFCou.
Harris En= -185.842191104023
Leave Link 401 at Fri Oct 30 15:59:21 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** 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= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838487050586
DIIS: error= 2.37D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838487050586
IErMin= 1 ErrMin= 2.37D-03
ErrMax= 2.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-04 BMatP= 2.82D-04
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.035 Goal= None
Shift=
0.000
GapD=
2.035 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.30D-04 MaxDP=4.87D-03
OVMax= 7.25D-03
Cycle
2 Pass 0 IDiag 1:
E= -185.838923632558
Delta-E=
-0.000436581972 Rises=F Damp=F
DIIS: error= 3.26D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838923632558
IErMin= 2 ErrMin= 3.26D-04
ErrMax= 3.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-06 BMatP= 2.82D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03
Coeff-Com: -0.398D-01 0.104D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff:
-0.397D-01 0.104D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.38D-04 MaxDP=1.62D-03 DE=-4.37D-04 OVMax= 3.25D-03
Cycle 3 Pass 0 IDiag 1:
E= -185.838884594261
Delta-E=
0.000039038297 Rises=F Damp=F
DIIS: error= 1.10D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838923632558
IErMin= 2 ErrMin= 3.26D-04
ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-05 BMatP= 8.55D-06
IDIUse=3 WtCom= 2.32D-01 WtEn= 7.68D-01
Coeff-Com: -0.517D-01 0.792D+00 0.260D+00
Coeff-En: 0.000D+00 0.825D+00 0.175D+00
Coeff:
-0.120D-01 0.817D+00 0.195D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=8.99D-05 MaxDP=1.12D-03 DE= 3.90D-05 OVMax= 2.21D-03
Cycle 4 Pass 0 IDiag 1:
E= -185.838931220012
Delta-E=
-0.000046625751 Rises=F Damp=F
DIIS: error= 1.41D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838931220012
IErMin= 4 ErrMin= 1.41D-04
ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-07 BMatP= 8.55D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03
Coeff-Com: -0.126D-01 0.138D+00-0.757D-01 0.950D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff:
-0.126D-01 0.138D+00-0.756D-01 0.950D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.56D-05 MaxDP=1.69D-04 DE=-4.66D-05 OVMax= 3.34D-04
Cycle 5 Pass 0 IDiag 1:
E= -185.838932028098
Delta-E=
-0.000000808086 Rises=F Damp=F
DIIS: error= 1.81D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838932028098
IErMin= 5 ErrMin= 1.81D-05
ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 9.45D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.398D-02 0.360D-01-0.379D-01 0.398D+00 0.608D+00
Coeff:
-0.398D-02 0.360D-01-0.379D-01 0.398D+00 0.608D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.62D-06 MaxDP=3.68D-05 DE=-8.08D-07 OVMax= 5.25D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 6 Pass 1 IDiag 1:
E= -185.838925950767
Delta-E=
0.000006077331 Rises=F Damp=F
DIIS: error= 1.45D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838925950767
IErMin= 1 ErrMin= 1.45D-05
ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.17D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.62D-06 MaxDP=3.68D-05 DE= 6.08D-06 OVMax= 7.55D-05
Cycle 7 Pass 1 IDiag 1:
E= -185.838925938043
Delta-E=
R2
R3
R4
A1
A2
A3
A4
A5
0.09375 0.90972
-0.00209 -0.00446 0.00255
-0.00902 -0.05857 0.00256 0.55617
-0.00492 -0.00417 0.00298 0.00394 0.00550
0.02661 0.05679 -0.00737 -0.03261 -0.01380
-0.00035 -0.00983 0.00389 0.00005 0.00174
0.01418 0.02569 -0.00519 -0.01027 -0.00675
0.00042 0.00095 -0.00002 0.00005 -0.00006
A2
A3
A4
A5
A2
0.29131
A3
-0.00529 0.02754
A4
0.06249 -0.01466 0.17887
A5
0.00406 -0.00073 0.00090 0.00134
ITU= 1 1 1 1 1 1 1 0 -1 1
Eigenvalues --0.00046 0.00126 0.00595 0.02664 0.15202
Eigenvalues --0.31032 0.54908 0.90231 1.30892
En-DIIS/RFO-DIIS IScMMF=
0 using points:
27 26 25 24 23
RFO step: Lambda=-1.40535170D-06.
NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.45D-05 SmlDif= 1.00D-05
RMS Error= 0.1199686194D-02 NUsed= 5 EDIIS=F
DidBck=T Rises=F RFO-DIIS coefs:
0.77296
0.58645
0.19294 -1.28758
0.73523
Iteration 1 RMS(Cart)= 0.01882495 RMS(Int)= 0.00006596
Iteration 2 RMS(Cart)= 0.00005764 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 2.97D-02 DCOld= 1.00D+10 DXMaxT= 8.35D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14285 -0.00016 -0.00002 -0.00003 -0.00005 2.14280
R2
2.25393 -0.00024 -0.00034 0.00028 -0.00006 2.25386
R3
6.11729 0.00016 0.02794 0.04257 0.07051 6.18780
R4
1.40371 0.00026 -0.00025 0.00045 0.00020 1.40390
A1
1.56464 0.00013 -0.01410 -0.00210 -0.01619 1.54845
A2
3.14037 -0.00059 -0.00105 -0.00094 -0.00199 3.13837
A3
1.19882 0.00012 0.00350 -0.00977 -0.00627 1.19255
A4
3.14324 -0.00025 0.00030 -0.00117 -0.00086 3.14238
A5
3.14134 0.00000 -0.02790 0.02733 -0.00057 3.14078
Item
Value
Threshold Converged?
Maximum Force
0.000595
0.000450
NO
RMS
Force
0.000263
0.000300
YES
Maximum Displacement
0.029725
0.001800
NO
RMS
Displacement
0.018833
0.001200
NO
Predicted change in Energy=-5.380235D-06
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:59:24 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.578852
0.174762 -0.013184
2
7
0
0.919857
0.961033 -0.755660
3
8
0
0.223934 -0.653159
0.768543
4
1
0
3.391169 -0.080520
1.123110
5
1
0
2.915425 -0.535159
1.467917
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:24 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:24 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999842
0.000001
0.000000
0.017760 Ang= 2.04 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 402 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn=
1 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 NMtDT
0=
0
Petite list used in FoFCou.
Harris En= -185.842222169018
Leave Link 401 at Fri Oct 30 15:59:24 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** 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= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838902197486
DIIS: error= 6.96D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838902197486
IErMin= 1 ErrMin= 6.96D-04
ErrMax= 6.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 2.25D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.96D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.041 Goal= None
Shift=
RMSDP=1.39D-04 MaxDP=1.37D-03
0.000
OVMax= 1.98D-03
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.87D-06 MaxDP=5.77D-05 DE=-1.80D-06 OVMax= 9.06D-05
Cycle 7 Pass 1 IDiag 1:
E= -185.838932275847
Delta-E=
-0.000000076092 Rises=F Damp=F
DIIS: error= 2.34D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838932275847
IErMin= 4 ErrMin= 2.34D-06
ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-10 BMatP= 9.36D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.551D-04-0.476D-01 0.233D+00 0.815D+00
Coeff:
-0.551D-04-0.476D-01 0.233D+00 0.815D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.79D-07 MaxDP=3.32D-06 DE=-7.61D-08 OVMax= 4.48D-06
Cycle 8 Pass 1 IDiag 1:
E= -185.838932276091
Delta-E=
-0.000000000244 Rises=F Damp=F
DIIS: error= 2.34D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838932276091
IErMin= 5 ErrMin= 2.34D-07
ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 3.42D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.569D-02-0.135D-01 0.583D-01 0.238D+00 0.723D+00
Coeff:
-0.569D-02-0.135D-01 0.583D-01 0.238D+00 0.723D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=4.57D-08 MaxDP=3.48D-07 DE=-2.44D-10 OVMax= 6.01D-07
Cycle 9 Pass 1 IDiag 1:
E= -185.838932276096
Delta-E=
-0.000000000004 Rises=F Damp=F
DIIS: error= 4.91D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838932276096
IErMin= 6 ErrMin= 4.91D-08
ErrMax= 4.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 3.62D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.178D-02-0.238D-02 0.928D-02 0.386D-01 0.201D+00 0.755D+00
Coeff:
-0.178D-02-0.238D-02 0.928D-02 0.386D-01 0.201D+00 0.755D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=7.07D-09 MaxDP=6.96D-08 DE=-4.49D-12 OVMax= 9.16D-08
SCF Done: E(RB3LYP) = -185.838932276
A.U. after
9 cycles
NFock= 9 Conv=0.71D-08
-V/T= 2.0092
KE= 1.841508614892D+02 PE=-5.720941955464D+02 EE= 1.333624736669D+02
Leave Link 502 at Fri Oct 30 15:59:26 2015, MaxMem= 536870912 cpu:
1
.7
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:59:26 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:59:26 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.179605
0.196523 -0.000026
2
7
0
1.251439 -0.173529
0.000042
3
8
0
-0.949398
0.580978 -0.000026
4
1
0
-0.947159 -2.665960 -0.000757
5
1
0
-1.474966 -2.142828
0.000846
--------------------------------------------------------------------Rotational constants (GHZ):
31.2207924
12.2546322
8.8003591
Leave Link 202 at Fri Oct 30 15:59:27 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.7061046198 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0028743769 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.7032302429 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:27 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:27 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:27 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999745
0.000001 -0.000001
0.022586 Ang= 2.59 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
A2
A3
A4
A5
0.24454
-0.00217 0.02913
0.03652 -0.01186 0.16518
0.00388 -0.00072 0.00078 0.00134
ITU= 1 1 1 1 1 1 1 1 1 0
Eigenvalues --0.00034 0.00125 0.00471 0.02885 0.15174
Eigenvalues --0.25691 0.53991 0.88532 1.30239
En-DIIS/RFO-DIIS IScMMF=
0 using points:
29 28 27 26 25
RFO step: Lambda=-1.80777824D-08.
NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.81D-05 SmlDif= 1.00D-05
RMS Error= 0.2124523681D-03 NUsed= 5 EDIIS=F
DidBck=F Rises=F RFO-DIIS coefs:
1.34622 -0.34578 -0.09323
0.12922
-0.03644
Iteration 1 RMS(Cart)= 0.00570463 RMS(Int)= 0.00000371
Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 9.24D-03 DCOld= 1.00D+10 DXMaxT= 8.35D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14279 -0.00002 0.00001 -0.00001 0.00000 2.14279
R2
2.25381 -0.00002 -0.00001 -0.00001 -0.00002 2.25379
R3
6.28062 0.00002 0.01904 0.00061 0.01965 6.30027
R4
1.40432 0.00004 0.00014 -0.00003 0.00012 1.40444
A1
1.51269 0.00003 -0.00100 -0.00044 -0.00144 1.51125
A2
3.13736 0.00000 0.00004 0.00002 0.00007 3.13743
A3
1.18039 0.00002 -0.00232 -0.00001 -0.00233 1.17806
A4
3.14153 0.00001 -0.00004 0.00006 0.00002 3.14155
A5
3.13920 0.00000 0.00019 0.00220 0.00239 3.14160
Item
Value
Threshold Converged?
Maximum Force
0.000036
0.000450
YES
RMS
Force
0.000020
0.000300
YES
Maximum Displacement
0.009244
0.001800
NO
RMS
Displacement
0.005706
0.001200
NO
Predicted change in Energy=-2.011835D-07
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:59:31 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.570169
0.178946 -0.020789
2
7
0
0.894535
0.966546 -0.769282
3
8
0
0.233639 -0.649688
0.768223
4
1
0
3.413087 -0.091316
1.142025
5
1
0
2.917806 -0.537531
1.470549
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.133917 0.000000
3 O
1.192655 2.326568 0.000000
4 H
3.083401 3.333958 3.249677 0.000000
5 H
2.872077 3.372347 2.776795 0.743196 0.000000
Stoichiometry
H2N2O
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999986
0.000000
0.000000
0.005272 Ang= 0.60 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Fri Oct 30 15:59:31 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** 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= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -185.838930970110
DIIS: error= 2.06D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838930970110
IErMin= 1 ErrMin= 2.06D-04
ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 2.21D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.051 Goal= None
Shift=
0.000
RMSDP=4.59D-05 MaxDP=4.28D-04
OVMax= 6.73D-04
Cycle 2 Pass 1 IDiag 1:
E= -185.838934377342
Delta-E=
-0.000003407232 Rises=F Damp=F
DIIS: error= 2.63D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838934377342
IErMin= 2 ErrMin= 2.63D-05
ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 2.21D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.689D-01 0.107D+01
Coeff:
-0.689D-01 0.107D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=4.18D-06 MaxDP=3.57D-05 DE=-3.41D-06 OVMax= 8.25D-05
Cycle 3 Pass 1 IDiag 1:
E= -185.838934406784
Delta-E=
-0.000000029442 Rises=F Damp=F
DIIS: error= 1.03D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838934406784
IErMin= 3 ErrMin= 1.03D-05
ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-09 BMatP= 2.90D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.245D-01 0.354D+00 0.671D+00
Coeff:
-0.245D-01 0.354D+00 0.671D+00
Gap=
0.323 Goal= None
Shift=
0.000
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.569754
0.179235 -0.021213
2
7
0
0.892804
0.966912 -0.770193
3
8
0
0.234526 -0.649501
0.768254
4
1
0
3.414543 -0.092181
1.143319
5
1
0
2.917609 -0.537508
1.470559
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.133917 0.000000
3 O
1.192660 2.326572 0.000000
4 H
3.085875 3.338019 3.250197 0.000000
5 H
2.872547 3.374031 2.775736 0.743199 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 5.84D-03
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.183274
0.194370 -0.000003
2
7
0
1.250613 -0.188456
0.000004
3
8
0
-0.940992
0.592444 -0.000001
4
1
0
-0.995993 -2.657288 -0.000052
5
1
0
-1.513276 -2.123656
0.000058
--------------------------------------------------------------------Rotational constants (GHZ):
31.1126469
12.2436773
8.7861048
Leave Link 202 at Fri Oct 30 15:59:34 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.6886251069 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0028668100 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.6857582970 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:34 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:34 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:34 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999998
0.000000
0.000000
0.001796 Ang= 0.21 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Fri Oct 30 15:59:34 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** 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= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -185.838933695960
DIIS: error= 9.13D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838933695960
IErMin= 1 ErrMin= 9.13D-05
ErrMax= 9.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 4.55D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
2.052 Goal= None
Shift=
0.000
RMSDP=2.07D-05 MaxDP=1.92D-04
OVMax= 3.10D-04
Cycle 2 Pass 1 IDiag 1:
E= -185.838934395961
Delta-E=
-0.000000700000 Rises=F Damp=F
DIIS: error= 1.28D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838934395961
IErMin= 2 ErrMin= 1.28D-05
ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-09 BMatP= 4.55D-07
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=4.24D-09 MaxDP=4.11D-08 DE=-7.11D-12 OVMax= 6.88D-08
SCF Done: E(RB3LYP) = -185.838934404
A.U. after
7 cycles
NFock= 7 Conv=0.42D-08
-V/T= 2.0092
KE= 1.841505142088D+02 PE=-5.719809902642D+02 EE= 1.333057833545D+02
Leave Link 502 at Fri Oct 30 15:59:36 2015, MaxMem= 536870912 cpu:
1
.6
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:59:36 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:59:36 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 1.75792540D-02 1.33508425D-02-2.31220638D-06
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000002745
0.000002425 -0.000000017
2
7
-0.000000803
0.000000298 -0.000001532
3
8
-0.000002036 -0.000003163
0.000002023
4
1
-0.000004664 -0.000003951
0.000003075
5
1
0.000004758
0.000004391 -0.000003549
------------------------------------------------------------------Cartesian Forces: Max
0.000004758 RMS
0.000003012
Leave Link 716 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/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
0.000007127 RMS
0.000002918
Search for a local minimum.
Step number 31 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
! Name Definition
Value
Derivative Info.
!
------------------------------------------------------------------------------! R1
R(1,2)
1.1339
-DE/DX =
0.0
R(1,3)
1.1927
-DE/DX =
0.0
R(2,4)
3.338
-DE/DX =
0.0
R(4,5)
0.7432
-DE/DX =
0.0
86.4106
-DE/DX =
0.0
L(2,1,3,5,-1)
179.7662
-DE/DX =
0.0
L(1,2,4,5,-1)
67.4298
-DE/DX =
0.0
L(2,1,3,5,-2)
179.9995
-DE/DX =
0.0
L(1,2,4,5,-2)
179.9905
-DE/DX =
0.0
!
! R2
!
! R3
!
! R4
!
! A1
A(2,4,5)
!
! A2
!
! A3
!
! A4
!
! A5
!
------------------------------------------------------------------------------GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Largest change from initial coordinates is atom
5
3.735 Angstoms.
Leave Link 103 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.569754
0.179235 -0.021213
2
7
0
0.892804
0.966912 -0.770193
3
8
0
0.234526 -0.649501
0.768254
4
1
0
3.414543 -0.092181
1.143319
5
1
0
2.917609 -0.537508
1.470559
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.133917 0.000000
3 O
1.192660 2.326572 0.000000
4 H
3.085875 3.338019 3.250197 0.000000
5 H
2.872547 3.374031 2.775736 0.743199 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 6.97D-16
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
---------------------------------------------------------------------
1
7
0
0.183274
0.194370 -0.000003
2
7
0
1.250613 -0.188456
0.000004
3
8
0
-0.940992
0.592444 -0.000001
4
1
0
-0.995993 -2.657288 -0.000052
5
1
0
-1.513276 -2.123656
0.000058
--------------------------------------------------------------------Rotational constants (GHZ):
31.1126469
12.2436773
8.7861048
Leave Link 202 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.25523 -14.57367 -14.44143 -1.24373 -1.08808
Alpha occ. eigenvalues -- -0.60493 -0.56295 -0.56206 -0.47826 -0.43872
Alpha occ. eigenvalues -- -0.34313 -0.34283
Alpha virt. eigenvalues -- -0.01956 -0.01941 0.09518 0.13177 0.40536
Alpha virt. eigenvalues -0.51714 0.58434 0.59203 0.66966 0.69128
Alpha virt. eigenvalues -0.71825 0.73901 0.76224 0.94508 0.95021
Alpha virt. eigenvalues -1.04474 1.14458 1.30221 1.36704 1.37232
Alpha virt. eigenvalues -1.39036 1.39040 1.69929 1.70055 1.70424
Alpha virt. eigenvalues -2.00504 2.00535 2.09879 2.09931 2.46854
Alpha virt. eigenvalues -2.82353 2.91912 2.92298 3.01113 3.46981
Alpha virt. eigenvalues -3.91749 4.20383
Condensed to atoms (all electrons):
1
2
3
4
5
1 N
5.584573 0.410412 0.382852 0.000355 -0.000593
2 N
0.410412 6.817303 -0.109072 0.002011 -0.000899
3 O
0.382852 -0.109072 8.223152 -0.002715 0.004439
4 H
0.000355 0.002011 -0.002715 0.608364 0.397653
5 H -0.000593 -0.000899 0.004439 0.397653 0.597722
Mulliken charges:
1
1 N
0.622401
2 N -0.119755
3 O -0.498656
4 H -0.005668
5 H
0.001678
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N
0.616733
2 N -0.119755
3 O -0.496978
Electronic spatial extent (au): <R**2>=
170.7475
Charge=
0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=
0.0447
Y=
0.0339
Z=
0.0000
Tot=
0.0561
Quadrupole moment (field-independent basis, Debye-Ang):
XX=
-20.2497 YY=
-17.3451 ZZ=
-17.0321
XY=
0.9846 XZ=
-0.0001 YZ=
0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=
-2.0407 YY=
0.8638 ZZ=
1.1769
XY=
0.9846 XZ=
-0.0001 YZ=
0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX=
-4.2743 YYY=
4.3019 ZZZ=
0.0000
XYY=
0.8240
XXY=
2.1077 XXZ=
0.0001 XZZ=
-0.2285
YZZ=
1.9244
YYZ=
-0.0002 XYZ=
0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=
-116.6976 YYYY=
-89.6039 ZZZZ=
-13.0589
XXY=
-3.9143
XXXZ=
-0.0002 YYYX=
-6.9950 YYYZ=
0.0007
ZZX=
0.0000
ZZZY=
0.0000 XXYY=
-36.3566 XXZZ=
-21.3601
YZZ=
-18.1964
XXYZ=
-0.0002 YYXZ=
0.0000 ZZXY=
-1.7581
N-N= 6.868575829696D+01 E-N=-5.719809916552D+02 KE= 1.841505142088D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
.1
(Enter /apps/gaussian/g09/l9999.exe)
1\1\GINC-MMM259\FOpt\RB3LYP\6-31G(d)\H2N2O1\FMUTUNGA\30-Oct-2015\0\\#P
B3LYP/6-31G(d) EmpiricalDispersion=GD3BJ opt(maxcycle=10000) freq SCF
(maxCycle=10000)\\vdw H2-N2O\\0,1\N,0.5697541047,0.179235284,-0.021212
5402\N,0.8928044624,0.9669124465,-0.7701925157\O,0.2345264978,-0.64950
05489,0.7682535195\H,3.4145426763,-0.0921808501,1.1433187928\H,2.91760
92588,-0.5375083315,1.4705587437\\Version=EM64L-G09RevD.01\State=1-A\H
F=-185.8389344\RMSD=4.242e-09\RMSF=3.012e-06\Dipole=-0.0138971,0.00937
66,-0.0143605\Quadrupole=0.7157251,-0.394392,-0.3213332,-0.4392155,0.4
24004,1.2319456\PG=C01 [X(H2N2O1)]\\@
X
Z
Y
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/6=10000,10=4,30=1/3;
99//99;
Leave Link
1 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l101.exe)
Structure from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-7336.c
hk"
---------vdw H2-N2O
---------Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file.
N,0,0.5697541047,0.179235284,-0.0212125402
N,0,0.8928044624,0.9669124465,-0.7701925157
O,0,0.2345264978,-0.6495005489,0.7682535195
H,0,3.4145426763,-0.0921808501,1.1433187928
H,0,2.9176092588,-0.5375083315,1.4705587437
Recover connectivity data from disk.
NAtoms=
5 NQM=
5 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=
14
14
16
AtmWgt= 14.0030740 14.0030740 15.9949146
NucSpn=
2
2
0
AtZEff= -4.5500000 -4.5500000 -5.6000000
NQMom=
2.0440000 2.0440000 0.0000000
NMagM=
0.4037610 0.4037610 0.0000000
AtZNuc= 7.0000000 7.0000000 8.0000000
Leave Link 101 at Fri Oct 30 15:59:37 2015,
.1
(Enter /apps/gaussian/g09/l103.exe)
5
1
1
1.0078250 1.0078250
1
1
-1.0000000 -1.0000000
0.0000000 0.0000000
2.7928460 2.7928460
1.0000000 1.0000000
MaxMem= 536870912 cpu:
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
---------------------------!
Initial Parameters
!
! (Angstroms and Degrees) !
-------------------------------------------------! Name Definition
Value
Derivative Info.
!
------------------------------------------------------------------------------! R1
R(1,2)
1.1339
R(1,3)
1.1927
R(2,4)
3.338
R(4,5)
0.7432
86.4106
!
! R2
!
! R3
!
! R4
!
! A1
!
A(2,4,5)
! A2
L(2,1,3,5,-1)
179.7662
L(1,2,4,5,-1)
67.4298
L(2,1,3,5,-2)
179.9995
L(1,2,4,5,-2)
179.9905
!
! A3
!
! A4
!
! A5
!
------------------------------------------------------------------------------Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run=
2 maximum allowed number of steps=
2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.569754
0.179235 -0.021213
2
7
0
0.892804
0.966912 -0.770193
3
8
0
0.234526 -0.649501
0.768254
4
1
0
3.414543 -0.092181
1.143319
5
1
0
2.917609 -0.537508
1.470559
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.133917 0.000000
3 O
1.192660 2.326572 0.000000
4 H
3.085875 3.338019 3.250197 0.000000
5 H
2.872547 3.374031 2.775736 0.743199 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 5.96D-16
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.183274
0.194370 -0.000003
2
7
0
1.250613 -0.188456
0.000004
3
8
0
-0.940992
0.592444 -0.000001
4
1
0
-0.995993 -2.657288 -0.000052
5
1
0
-1.513276 -2.123656
0.000058
--------------------------------------------------------------------Rotational constants (GHZ):
31.1126469
12.2436773
8.7861048
Leave Link 202 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.6886251069 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0028668100 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.6857582970 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/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.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
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=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.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.
Leave Link 401 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** 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= 1225 NMatT0=
0=
0
Symmetry not used in FoFCou.
0 NMatD0=
1 NMtDS0=
0 NMtDT
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.25523 -14.57367 -14.44143 -1.24373 -1.08808
Alpha occ. eigenvalues -- -0.60493 -0.56295 -0.56206 -0.47826 -0.43872
Alpha occ. eigenvalues -- -0.34313 -0.34283
Alpha virt. eigenvalues -- -0.01956 -0.01941 0.09518 0.13177 0.40536
Alpha virt. eigenvalues -0.51714 0.58434 0.59203 0.66966 0.69128
Alpha virt. eigenvalues -0.71825 0.73901 0.76224 0.94508 0.95021
Alpha virt. eigenvalues -1.04474 1.14458 1.30221 1.36704 1.37232
Alpha virt. eigenvalues -1.39036 1.39040 1.69929 1.70055 1.70424
Alpha virt. eigenvalues -2.00504 2.00535 2.09879 2.09931 2.46854
Alpha virt. eigenvalues -2.82353 2.91912 2.92298 3.01113 3.46981
Alpha virt. eigenvalues -3.91749 4.20383
Condensed to atoms (all electrons):
1
2
3
4
5
1 N
5.584573 0.410412 0.382852 0.000355 -0.000593
2 N
0.410412 6.817303 -0.109072 0.002011 -0.000899
3 O
0.382852 -0.109072 8.223152 -0.002715 0.004439
4 H
0.000355 0.002011 -0.002715 0.608364 0.397653
5 H -0.000593 -0.000899 0.004439 0.397653 0.597722
Mulliken charges:
1
1 N
0.622401
2 N -0.119755
3 O -0.498656
4 H -0.005668
5 H
0.001678
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N
0.616733
2 N -0.119755
3 O -0.496978
APT charges:
1
1 N
0.799789
2 N -0.308692
3 O -0.500430
4 H -0.003767
5 H
0.013101
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 N
0.796022
2 N -0.308692
3 O -0.487329
Electronic spatial extent (au): <R**2>=
170.7475
Charge=
0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=
0.0447
Y=
0.0339
Z=
0.0000
Tot=
0.0561
Quadrupole moment (field-independent basis, Debye-Ang):
XX=
-20.2497 YY=
-17.3451 ZZ=
-17.0321
XY=
0.9846 XZ=
-0.0001 YZ=
0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=
-2.0407 YY=
0.8638 ZZ=
1.1769
XY=
0.9846 XZ=
-0.0001 YZ=
0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX=
-4.2743 YYY=
4.3019 ZZZ=
0.0000
XYY=
0.8240
XXY=
2.1077 XXZ=
0.0001 XZZ=
-0.2285
YZZ=
1.9244
YYZ=
-0.0002 XYZ=
0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=
-116.6976 YYYY=
-89.6039 ZZZZ=
-13.0589 X
XXY=
-3.9143
XXXZ=
-0.0002 YYYX=
-6.9950 YYYZ=
0.0007 Z
ZZX=
0.0000
ZZZY=
0.0000 XXYY=
-36.3566 XXZZ=
-21.3601 Y
YZZ=
-18.1964
XXYZ=
-0.0002 YYXZ=
0.0000 ZZXY=
-1.7581
N-N= 6.868575829696D+01 E-N=-5.719809906415D+02 KE= 1.841505137332D+02
Exact polarizability: 28.136 -8.476 13.614 0.000 0.001 7.534
Approx polarizability: 70.401 -23.556 22.209 -0.001 0.001 10.190
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Oct 30 15:59:48 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l701.exe)
Compute integral second derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 2nd derivatives to the Hessian.
Leave Link 701 at Fri Oct 30 15:59:48 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:59:48 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral second derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:59:52 2015, MaxMem= 536870912 cpu:
4
.0
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 1.75793892D-02 1.33509076D-02-2.32345115D-06
Polarizability= 2.81360005D+01-8.47646619D+00 1.36140450D+01
-4.85688317D-04 5.93606146D-04 7.53422556D+00
Full mass-weighted force constant matrix:
Low frequencies --- -24.6513 -16.2230 -10.6923
0.0011
0.0013
0.0015
Low frequencies --- 63.2520 174.2575 210.2017
Diagonal vibrational polarizability:
3.0318927
1.3108826
0.6699160
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1
2
3
A
A
A
Frequencies -63.0912
174.2564
210.2010
Red. masses -1.3713
1.0792
1.0139
Z
0.00
0.00
0.00
0.00
0.00
Frequencies
Red. masses
Frc consts
IR Inten
Atom AN
1 7
2 7
3 8
4 1
5 1
Z
0.00
0.00
0.00
0.00
0.00
Frequencies
Red. masses
Frc consts
IR Inten
Atom AN
1 7
2 7
3 8
4 1
5 1
0.0032
0.0910
Y
0.00
0.10
-0.10
-0.11
0.27
4
A
-261.2209
-1.0235
-0.0411
-1.6624
X
Y
0.01 0.00
0.02 0.02
0.01 -0.01
0.25 0.44
-0.71 -0.49
7
A
-- 1343.6812
-15.0946
-16.0570
-48.0546
X
Y
0.20 -0.07
0.60 -0.21
-0.70 0.25
0.01 0.02
-0.01 -0.01
Z
0.00
0.00
0.00
0.00
0.00
0.0193
0.3080
X
Y
0.00 0.03
0.00 0.00
0.02 0.06
-0.19 -0.73
-0.10 -0.65
5
A
603.7088
14.2480
3.0596
9.0412
X
Y
0.00 0.00
0.00 0.00
0.00 0.00
0.00 0.00
0.00 0.00
8
A
2373.5351
14.0883
46.7626
290.3181
X
Y
0.76 -0.27
-0.52 0.19
-0.20 0.07
0.01 0.01
-0.01 -0.01
Z
0.00
0.00
0.00
0.00
0.00
Z
0.83
-0.43
-0.36
-0.01
0.02
Z
0.00
0.00
0.00
0.00
0.00
0.0264
0.0038
X
Y
0.00 0.00
0.00 0.00
0.00 0.00
0.00 0.00
0.00 0.00
6
A
605.3471
14.0414
3.0316
9.4748
X
Y
0.28 0.78
-0.14 -0.39
-0.12 -0.33
0.00 0.01
-0.10 -0.08
9
A
4429.0865
1.0078
11.6483
0.1505
X
Y
0.00 0.00
0.00 0.00
0.00 0.00
0.49 -0.51
-0.49 0.51
Z
0.00
-0.01
0.02
0.67
-0.75
Z
0.00
0.00
0.00
0.00
0.00
Z
0.00
0.00
0.00
0.00
0.00
Zero-point correction=
Thermal correction to Energy=
Thermal correction to Enthalpy=
Thermal correction to Gibbs Free Energy=
Sum of electronic and zero-point Energies=
Sum of electronic and thermal Energies=
Sum of electronic and thermal Enthalpies=
Sum of electronic and thermal Free Energies=
Total
Electronic
Translational
Rotational
Vibrational
Vibration
Vibration
Vibration
Vibration
Vibration
Vibration
1
2
3
4
5
6
Total Bot
Total V=0
Vib (Bot)
Vib (Bot)
1
Vib (Bot)
2
Vib (Bot)
3
Vib (Bot)
4
Vib (Bot)
5
Vib (Bot)
6
Vib (V=0)
Vib (V=0)
1
Vib (V=0)
2
Vib (V=0)
3
Vib (V=0)
4
Vib (V=0)
5
Vib (V=0)
6
Electronic
Translational
Rotational
E (Thermal)
KCal/Mol
17.891
0.000
0.889
0.889
16.113
0.597
0.627
0.642
0.669
0.962
0.964
Q
0.859703D+02
0.302251D+13
0.467061D-09
0.327188D+01
0.115487D+01
0.944811D+00
0.743106D+00
0.246393D+00
0.245310D+00
0.164208D+02
0.380986D+01
0.175846D+01
0.156896D+01
0.139566D+01
0.105741D+01
0.105694D+01
0.100000D+01
0.122695D+08
0.150019D+05
0.022928 (Hartree/Particle)
0.028511
0.029455
-0.004205
-185.816007
-185.810424
-185.809480
-185.843140
CV
Cal/Mol-Kelvin
15.552
0.000
2.981
2.981
9.590
1.972
1.874
1.825
1.744
1.024
1.020
Log10(Q)
1.934348
12.480368
-9.330626
0.514797
0.062532
-0.024655
-0.128949
-0.608371
-0.610284
1.215394
0.580909
0.245132
0.195611
0.144780
0.024245
0.024049
0.000000
7.088829
4.176146
S
Cal/Mol-Kelvin
70.844
0.000
37.404
22.090
11.350
4.358
2.389
2.042
1.654
0.443
0.441
Ln(Q)
4.454002
28.737110
-21.484561
1.185364
0.143985
-0.056770
-0.296916
-1.400826
-1.405231
2.798547
1.337593
0.564438
0.450411
0.333367
0.055826
0.055374
0.000000
16.322631
9.615932
vdw H2-N2O
IR Spectrum
2
1
3
3
66
22 1
00
61 7 6
54
10 4 3
XX
X X X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000002752
0.000002437 -0.000000028
2
7
-0.000000813
0.000000269 -0.000001503
3
8
-0.000002033 -0.000003147
0.000002006
4
1
-0.000004662 -0.000003949
0.000003073
5
1
0.000004756
0.000004389 -0.000003548
------------------------------------------------------------------Cartesian Forces: Max
0.000004756 RMS
0.000003009
Force constants in Cartesian coordinates:
1
2
3
4
5
1 0.278267D+00
2 0.357369D+00 0.100876D+01
3 -0.339674D+00 -0.835189D+00 0.926282D+00
4 -0.159201D+00 -0.225630D+00 0.214735D+00 0.135343D+00
5 -0.224645D+00 -0.616745D+00 0.522685D+00 0.246111D+00 0.635111D+00
6 0.213675D+00 0.522382D+00 -0.564178D+00 -0.234048D+00 -0.571174D+00
7 -0.117741D+00 -0.131887D+00 0.125546D+00 0.236369D-01 -0.210135D-01
8 -0.133004D+00 -0.391472D+00 0.311686D+00 -0.207401D-01 -0.185315D-01
9 0.126749D+00 0.312030D+00 -0.361175D+00 0.195182D-01 0.488267D-01
10 -0.602690D-03 -0.175695D-02 0.172712D-02 0.436186D-03 0.511324D-03
11
12
13
14
15
A4
A5
A2
A3
A4
A5
0.00000
0.00000
A2
0.16714
0.01614
0.00000
0.00000
0.00000
0.00000
A3
0.00000
0.00000
A4
0.03701
0.00000 0.14636
0.00000 -0.00097
0.00000
0.00000
A5
0.00000
0.00000
0.00142
ITU= 0
Eigenvalues --0.00027 0.00141 0.00490 0.03601 0.14637
Eigenvalues --0.16911 0.37446 0.80421 1.29181
Angle between quadratic step and forces= 80.68 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00006489 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.29D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14279 0.00000 0.00000 0.00000 0.00000 2.14279
R2
2.25380 0.00000 0.00000 0.00000 0.00000 2.25381
R3
6.30794 0.00000 0.00000 -0.00009 -0.00009 6.30785
R4
1.40444 -0.00001 0.00000 -0.00002 -0.00002 1.40442
A1
1.50815 0.00000 0.00000 -0.00004 -0.00004 1.50810
A2
3.13751 0.00000 0.00000 0.00002 0.00002 3.13753
A3
1.17687 0.00000 0.00000 0.00001 0.00001 1.17688
A4
3.14158 0.00000 0.00000 0.00001 0.00001 3.14159
A5
3.14143 0.00000 0.00000 0.00017 0.00017 3.14159
Item
Value
Threshold Converged?
Maximum Force
0.000007
0.000450
YES
RMS
Force
0.000003
0.000300
YES
Maximum Displacement
0.000129
0.001800
YES
RMS
Displacement
0.000065
0.001200
YES
Predicted change in Energy=-1.412479D-10
Optimization completed.
-- Stationary point found.
---------------------------! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------------------------------! Name Definition
Value
Derivative Info.
!
------------------------------------------------------------------------------! R1
R(1,2)
1.1339
-DE/DX =
0.0
!
! R2
R(1,3)
1.1927
-DE/DX =
0.0
!
! R3
R(2,4)
3.338
-DE/DX =
0.0
!
! R4
R(4,5)
0.7432
-DE/DX =
0.0
!
! A1
A(2,4,5)
86.4106
-DE/DX =
0.0
!
! A2
L(2,1,3,5,-1)
179.7662
-DE/DX =
0.0
!
! A3
L(1,2,4,5,-1)
67.4298
-DE/DX =
0.0
!
! A4
L(2,1,3,5,-2)
179.9995
-DE/DX =
0.0
!
! A5
L(1,2,4,5,-2)
179.9905
-DE/DX =
0.0
!
------------------------------------------------------------------------------GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:59:53 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l9999.exe)
1\1\GINC-MMM259\Freq\RB3LYP\6-31G(d)\H2N2O1\FMUTUNGA\30-Oct-2015\0\\#P
Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\vd
w H2-N2O\\0,1\N,0.5697541047,0.179235284,-0.0212125402\N,0.8928044624,
0.9669124465,-0.7701925157\O,0.2345264978,-0.6495005489,0.7682535195\H
,3.4145426763,-0.0921808501,1.1433187928\H,2.9176092588,-0.5375083315,
1.4705587437\\Version=EM64L-G09RevD.01\State=1-A\HF=-185.8389344\RMSD=
1.485e-09\RMSF=3.009e-06\ZeroPoint=0.0229278\Thermal=0.0285105\Dipole=
-0.0138972,0.0093766,-0.0143606\DipoleDeriv=0.4031841,0.2971889,-0.287
7746,0.252336,1.0259539,-0.706138,-0.2394863,-0.6923953,0.9702283,-0.1
787238,-0.0914025,0.0892055,-0.0821594,-0.3823248,0.2263221,0.0792552,
0.2234853,-0.3650282,-0.2456395,-0.2063583,0.1918036,-0.1754682,-0.646
4217,0.4843198,0.1585446,0.4748606,-0.609229,0.003234,0.0129487,-0.011
9421,-0.0012493,-0.0054682,0.0019587,0.0033423,0.006313,-0.0090674,0.0
179452,-0.0123768,0.0187077,0.0065409,0.0082608,-0.0064625,-0.0016557,
-0.0122637,0.0130963\Polar=12.5981283,5.9197877,19.135636,-4.8215152,10.6760194,17.5505068\PG=C01 [X(H2N2O1)]\NImag=0\\0.27826725,0.3573688
4,1.00875909,-0.33967351,-0.83518909,0.92628180,-0.15920105,-0.2256295
8,0.21473544,0.13534317,-0.22464503,-0.61674533,0.52268539,0.24611073,
0.63511079,0.21367495,0.52238227,-0.56417806,-0.23404839,-0.57117427,0
.57767592,-0.11774085,-0.13188724,0.12554610,0.02363695,-0.02101351,0.
01981308,0.09501141,-0.13300375,-0.39147194,0.31168618,-0.02074010,-0.
01853152,0.04891172,0.15348335,0.40992915,0.12674862,0.31202966,-0.361
17470,0.01951823,0.04882673,-0.01377974,-0.14573475,-0.36050448,0.3748
2522,-0.00060269,-0.00175695,0.00172712,0.00043619,0.00051132,-0.00037
110,-0.00066202,0.00081270,-0.00117944,0.16842836,0.00037413,0.0000108
8,0.00003188,-0.00000968,0.00009309,-0.00026359,-0.00027318,-0.0000598
1,0.00033677,0.14966666,0.13467041,-0.00056756,-0.00062168,0.00042923,
0.00018986,-0.00010384,0.00002102,-0.00001039,0.00066985,-0.00039361,0.10976747,-0.09836408,0.07300625,-0.00072266,0.00190493,-0.00233514,0.00021526,-0.00096352,0.00093145,-0.00024549,-0.00055221,0.00064733,0.16759984,-0.14975793,0.11015556,0.16878324,-0.00009419,-0.00055269,0
.00078563,0.00026862,0.00007298,0.00014388,-0.00030942,0.00013412,-0.0
0068869,-0.14923373,-0.13471457,0.09841975,0.14936873,0.13506016,-0.00
018250,0.00139883,-0.00135828,-0.00039514,-0.00023401,0.00026086,0.000
38595,-0.00076327,0.00052282,0.10959089,0.09825902,-0.07306289,-0.1093
9920,-0.09866057,0.07363749\\-0.00000275,-0.00000244,0.00000003,0.0000
0081,-0.00000027,0.00000150,0.00000203,0.00000315,-0.00000201,0.000004
66,0.00000395,-0.00000307,-0.00000476,-0.00000439,0.00000355\\\@
Everywhere is walking distance if you have the time.
-- Steven Wright
Job cpu time:
0 days 0 hours 0 minutes 10.4 seconds.
File lengths (MBytes): RWF=
328 Int=
0 D2E=
0 Chk=
8
Normal termination of Gaussian 09 at Fri Oct 30 15:59:53 2015.
8 Scr=