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|
Job Start Time: Mon Jun 3 14:27:44 MDT 2019
SLURM Job ID: 2467348
SLURM Job Name: CH4
Entering Gaussian System, Link 0=/projects/yanfei@colostate.edu/g16/g16
Initial command:
/projects/yanfei@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/yanfei@colostate.edu/2467348/Gau-47240.inp" -scrdir="/gpfs/summit/scratch/yanfei@colostate.edu/2467348/"
Entering Link 1 = /projects/yanfei@colostate.edu/g16/l1.exe PID= 47241.
Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
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 16, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
******************************************
Gaussian 16: ES64L-G16RevB.01 20-Dec-2017
3-Jun-2019
******************************************
%mem=96GB
%nprocshared=24
Will use up to 24 processors via shared memory.
--------------------------------
#b3lyp/6-31g(d) opt freq=noraman
--------------------------------
1/18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
--------------------------
step 2 (attempt 1) cycle 1
--------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -0.01337 0.67513 0.
H 0.34329 -0.33368 0.
H 0.3433 1.17953 0.87365
H 0.3433 1.17953 -0.87365
H -1.08337 0.67515 0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.07 estimate D2E/DX2 !
! R2 R(1,3) 1.07 estimate D2E/DX2 !
! R3 R(1,4) 1.07 estimate D2E/DX2 !
! R4 R(1,5) 1.07 estimate D2E/DX2 !
! A1 A(2,1,3) 109.4712 estimate D2E/DX2 !
! A2 A(2,1,4) 109.4712 estimate D2E/DX2 !
! A3 A(2,1,5) 109.4712 estimate D2E/DX2 !
! A4 A(3,1,4) 109.4713 estimate D2E/DX2 !
! A5 A(3,1,5) 109.4712 estimate D2E/DX2 !
! A6 A(4,1,5) 109.4712 estimate D2E/DX2 !
! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 !
! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 !
! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 !
! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 24 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.013369 0.675134 0.000000
2 1 0 0.343285 -0.333676 0.000000
3 1 0 0.343304 1.179532 0.873652
4 1 0 0.343304 1.179532 -0.873652
5 1 0 -1.083369 0.675147 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.070000 0.000000
3 H 1.070000 1.747302 0.000000
4 H 1.070000 1.747302 1.747303 0.000000
5 H 1.070000 1.747303 1.747303 1.747303 0.000000
Stoichiometry CH4
Framework group T[O(C),4C3(H)]
Deg. of freedom 1
Full point group T NOp 12
Largest Abelian subgroup D2 NOp 4
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 -0.000000 0.000000
2 1 0 0.617765 0.617765 0.617765
3 1 0 -0.617765 -0.617765 0.617765
4 1 0 -0.617765 0.617765 -0.617765
5 1 0 0.617765 -0.617765 -0.617765
---------------------------------------------------------------------
Rotational constants (GHZ): 164.2463782 164.2463782 164.2463782
Standard basis: 6-31G(d) (6D, 7F)
There are 8 symmetry adapted cartesian basis functions of A symmetry.
There are 5 symmetry adapted cartesian basis functions of B1 symmetry.
There are 5 symmetry adapted cartesian basis functions of B2 symmetry.
There are 5 symmetry adapted cartesian basis functions of B3 symmetry.
There are 8 symmetry adapted basis functions of A symmetry.
There are 5 symmetry adapted basis functions of B1 symmetry.
There are 5 symmetry adapted basis functions of B2 symmetry.
There are 5 symmetry adapted basis functions of B3 symmetry.
23 basis functions, 44 primitive gaussians, 23 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 13.6865185418 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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.
One-electron integrals computed using PRISM.
NBasis= 23 RedAO= T EigKep= 1.66D-02 NBF= 8 5 5 5
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A) (A) (T) (T) (T)
Virtual (A) (T) (T) (T) (T) (T) (T) (T) (T) (T) (A) (A)
(E) (E) (T) (T) (T) (A)
The electronic state of the initial guess is 1-A.
Keep R1 ints in memory in symmetry-blocked form, NReq=20757855.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -40.5169484093 A.U. after 8 cycles
NFock= 8 Conv=0.28D-08 -V/T= 2.0080
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (T) (T) (T)
Virtual (A) (T) (T) (T) (T) (T) (T) (T) (T) (T) (A) (A)
(E) (E) (T) (T) (T) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -10.15714 -0.69750 -0.39299 -0.39299 -0.39299
Alpha virt. eigenvalues -- 0.12339 0.18377 0.18377 0.18377 0.52636
Alpha virt. eigenvalues -- 0.52636 0.52636 0.91615 0.91615 0.91615
Alpha virt. eigenvalues -- 0.98351 1.10679 1.65175 1.65175 2.27536
Alpha virt. eigenvalues -- 2.27536 2.27536 4.19621
Condensed to atoms (all electrons):
1 2 3 4 5
1 C 5.085250 0.388118 0.388118 0.388118 0.388118
2 H 0.388118 0.534407 -0.027319 -0.027319 -0.027319
3 H 0.388118 -0.027319 0.534407 -0.027319 -0.027319
4 H 0.388118 -0.027319 -0.027319 0.534407 -0.027319
5 H 0.388118 -0.027319 -0.027319 -0.027319 0.534407
Mulliken charges:
1
1 C -0.637723
2 H 0.159431
3 H 0.159431
4 H 0.159431
5 H 0.159431
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.000000
Electronic spatial extent (au): <R**2>= 34.6160
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -8.1876 YY= -8.1876 ZZ= -8.1876
XY= -0.0000 XZ= -0.0000 YZ= -0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= -0.0000
XY= -0.0000 XZ= -0.0000 YZ= -0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000
XXY= -0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000
YYZ= -0.0000 XYZ= 0.6157
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -15.2018 YYYY= -15.2018 ZZZZ= -15.2018 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= -0.0000 XXYY= -4.6610 XXZZ= -4.6610 YYZZ= -4.6610
XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000
N-N= 1.368651854178D+01 E-N=-1.204955909850D+02 KE= 4.019408400582D+01
Symmetry A KE= 3.431335145690D+01
Symmetry B1 KE= 1.960244182973D+00
Symmetry B2 KE= 1.960244182973D+00
Symmetry B3 KE= 1.960244182973D+00
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000000 0.000000000 -0.000000000
2 1 0.005557561 -0.015719763 -0.000000014
3 1 0.005557859 0.007859773 0.013613656
4 1 0.005557836 0.007859789 -0.013613656
5 1 -0.016673255 0.000000202 0.000000014
-------------------------------------------------------------------
Cartesian Forces: Max 0.016673255 RMS 0.008610032
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.016673255 RMS 0.008912230
Search for a local minimum.
Step number 1 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.37230
R2 0.00000 0.37230
R3 0.00000 0.00000 0.37230
R4 0.00000 0.00000 0.00000 0.37230
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
A6 0.00000 0.00000 0.00000 0.00000 0.00000
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
D4 0.00000 0.00000 0.00000 0.00000 0.00000
A2 A3 A4 A5 A6
A2 0.16000
A3 0.00000 0.16000
A4 0.00000 0.00000 0.16000
A5 0.00000 0.00000 0.00000 0.16000
A6 0.00000 0.00000 0.00000 0.00000 0.16000
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
D4 0.00000 0.00000 0.00000 0.00000 0.00000
D1 D2 D3 D4
D1 0.00499
D2 0.00000 0.00499
D3 0.00000 0.00000 0.00499
D4 0.00000 0.00000 0.00000 0.00499
ITU= 0
Eigenvalues --- 0.05269 0.05891 0.08766 0.16000 0.16000
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230
RFO step: Lambda=-2.96321899D-03 EMin= 5.26881006D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.02374921 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.00D-14 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02201 0.01667 0.00000 0.04443 0.04443 2.06644
R2 2.02201 0.01667 0.00000 0.04443 0.04443 2.06644
R3 2.02201 0.01667 0.00000 0.04443 0.04443 2.06644
R4 2.02201 0.01667 0.00000 0.04443 0.04443 2.06644
A1 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063
A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A3 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063
A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A6 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063
D1 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440
D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440
D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
Item Value Threshold Converged?
Maximum Force 0.016673 0.000450 NO
RMS Force 0.008912 0.000300 NO
Maximum Displacement 0.044431 0.001800 NO
RMS Displacement 0.023749 0.001200 NO
Predicted change in Energy=-1.493308D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.013369 0.675134 0.000000
2 1 0 0.351122 -0.355843 -0.000001
3 1 0 0.351142 1.190615 0.892849
4 1 0 0.351140 1.190616 -0.892849
5 1 0 -1.106881 0.675147 0.000001
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.093512 0.000000
3 H 1.093512 1.785697 0.000000
4 H 1.093512 1.785697 1.785697 0.000000
5 H 1.093512 1.785697 1.785697 1.785697 0.000000
Stoichiometry CH4
Framework group TD[O(C),4C3(H)]
Deg. of freedom 1
Full point group TD NOp 24
Omega: Change in point group or standard orientation.
Old FWG=T [O(C1),4C3(H1)]
New FWG=TD [O(C1),4C3(H1)]
Largest Abelian subgroup D2 NOp 4
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.631339 0.631339 0.631339
3 1 0 -0.631339 -0.631339 0.631339
4 1 0 -0.631339 0.631339 -0.631339
5 1 0 0.631339 -0.631339 -0.631339
---------------------------------------------------------------------
Rotational constants (GHZ): 157.2593506 157.2593506 157.2593506
Standard basis: 6-31G(d) (6D, 7F)
There are 8 symmetry adapted cartesian basis functions of A symmetry.
There are 5 symmetry adapted cartesian basis functions of B1 symmetry.
There are 5 symmetry adapted cartesian basis functions of B2 symmetry.
There are 5 symmetry adapted cartesian basis functions of B3 symmetry.
There are 8 symmetry adapted basis functions of A symmetry.
There are 5 symmetry adapted basis functions of B1 symmetry.
There are 5 symmetry adapted basis functions of B2 symmetry.
There are 5 symmetry adapted basis functions of B3 symmetry.
23 basis functions, 44 primitive gaussians, 23 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 13.3922432252 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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.
One-electron integrals computed using PRISM.
NBasis= 23 RedAO= T EigKep= 1.80D-02 NBF= 8 5 5 5
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5
Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467348/Gau-47241.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2)
(A1) (A1) (E) (E) (T2) (T2) (T2) (A1)
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=20757999.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -40.5183831835 A.U. after 8 cycles
NFock= 8 Conv=0.13D-08 -V/T= 2.0112
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000000000 0.000000000 0.000000000
2 1 -0.000055389 0.000156671 0.000000000
3 1 -0.000055392 -0.000078334 -0.000135680
4 1 -0.000055392 -0.000078334 0.000135680
5 1 0.000166174 -0.000000002 -0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000166174 RMS 0.000085812
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000166174 RMS 0.000088823
Search for a local minimum.
Step number 2 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2
DE= -1.43D-03 DEPred=-1.49D-03 R= 9.61D-01
TightC=F SS= 1.41D+00 RLast= 8.89D-02 DXNew= 5.0454D-01 2.6658D-01
Trust test= 9.61D-01 RLast= 8.89D-02 DXMaxT set to 3.00D-01
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.37398
R2 0.00168 0.37398
R3 0.00168 0.00168 0.37398
R4 0.00168 0.00168 0.00168 0.37398
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
A6 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
D2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
D4 0.00000 0.00000 0.00000 0.00000 0.00000
A2 A3 A4 A5 A6
A2 0.16000
A3 0.00000 0.16000
A4 0.00000 0.00000 0.16000
A5 -0.00000 -0.00000 -0.00000 0.16000
A6 -0.00000 -0.00000 -0.00000 0.00000 0.16000
D1 -0.00000 -0.00000 -0.00000 0.00000 0.00000
D2 -0.00000 -0.00000 -0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 -0.00000 -0.00000
D4 0.00000 0.00000 0.00000 -0.00000 -0.00000
D1 D2 D3 D4
D1 0.00499
D2 0.00000 0.00499
D3 -0.00000 -0.00000 0.00499
D4 -0.00000 -0.00000 0.00000 0.00499
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.05269 0.05891 0.08766 0.16000 0.16000
Eigenvalues --- 0.37230 0.37230 0.37230 0.37900
RFO step: Lambda= 0.00000000D+00 EMin= 5.26881006D-02
Quartic linear search produced a step of -0.01053.
Iteration 1 RMS(Cart)= 0.00025010 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.45D-14 for atom 5.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.06644 -0.00017 -0.00047 0.00000 -0.00047 2.06597
R2 2.06644 -0.00017 -0.00047 -0.00000 -0.00047 2.06597
R3 2.06644 -0.00017 -0.00047 0.00000 -0.00047 2.06597
R4 2.06644 -0.00017 -0.00047 -0.00000 -0.00047 2.06597
A1 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063
A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A3 1.91063 0.00000 -0.00000 -0.00000 0.00000 1.91063
A4 1.91063 0.00000 -0.00000 0.00000 0.00000 1.91063
A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A6 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063
D1 -2.09440 0.00000 0.00000 0.00000 -0.00000 -2.09440
D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
D3 -2.09440 0.00000 -0.00000 0.00000 0.00000 -2.09440
D4 2.09440 0.00000 -0.00000 0.00000 0.00000 2.09440
Item Value Threshold Converged?
Maximum Force 0.000166 0.000450 YES
RMS Force 0.000089 0.000300 YES
Maximum Displacement 0.000468 0.001800 YES
RMS Displacement 0.000250 0.001200 YES
Predicted change in Energy=-1.450591D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0935 -DE/DX = -0.0002 !
! R2 R(1,3) 1.0935 -DE/DX = -0.0002 !
! R3 R(1,4) 1.0935 -DE/DX = -0.0002 !
! R4 R(1,5) 1.0935 -DE/DX = -0.0002 !
! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 !
! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 !
! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 !
! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 !
! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 !
! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 !
! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 !
! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 !
! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.013369 0.675134 0.000000
2 1 0 0.351122 -0.355843 -0.000001
3 1 0 0.351142 1.190615 0.892849
4 1 0 0.351140 1.190616 -0.892849
5 1 0 -1.106881 0.675147 0.000001
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.093512 0.000000
3 H 1.093512 1.785697 0.000000
4 H 1.093512 1.785697 1.785697 0.000000
5 H 1.093512 1.785697 1.785697 1.785697 0.000000
Stoichiometry CH4
Framework group TD[O(C),4C3(H)]
Deg. of freedom 1
Full point group TD NOp 24
Largest Abelian subgroup D2 NOp 4
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.631339 0.631339 0.631339
3 1 0 -0.631339 -0.631339 0.631339
4 1 0 -0.631339 0.631339 -0.631339
5 1 0 0.631339 -0.631339 -0.631339
---------------------------------------------------------------------
Rotational constants (GHZ): 157.2593506 157.2593506 157.2593506
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2)
(A1) (A1) (E) (E) (T2) (T2) (T2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -10.16705 -0.69022 -0.38902 -0.38902 -0.38902
Alpha virt. eigenvalues -- 0.11786 0.17646 0.17646 0.17646 0.53333
Alpha virt. eigenvalues -- 0.53333 0.53333 0.89754 0.89754 0.89754
Alpha virt. eigenvalues -- 0.94711 1.09978 1.65657 1.65657 2.24329
Alpha virt. eigenvalues -- 2.24329 2.24329 4.17899
Condensed to atoms (all electrons):
1 2 3 4 5
1 C 5.093154 0.383733 0.383733 0.383733 0.383733
2 H 0.383733 0.539602 -0.026785 -0.026785 -0.026785
3 H 0.383733 -0.026785 0.539602 -0.026785 -0.026785
4 H 0.383733 -0.026785 -0.026785 0.539602 -0.026785
5 H 0.383733 -0.026785 -0.026785 -0.026785 0.539602
Mulliken charges:
1
1 C -0.628084
2 H 0.157021
3 H 0.157021
4 H 0.157021
5 H 0.157021
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.000000
Electronic spatial extent (au): <R**2>= 35.4863
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -8.2521 YY= -8.2521 ZZ= -8.2521
XY= 0.0000 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= -0.0000 ZZ= 0.0000
XY= 0.0000 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000
XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.6717
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -15.7572 YYYY= -15.7572 ZZZZ= -15.7572 XXXY= 0.0000
XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -4.8075 XXZZ= -4.8075 YYZZ= -4.8075
XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000
N-N= 1.339224322523D+01 E-N=-1.198231546697D+02 KE= 4.006982210987D+01
Symmetry A KE= 3.429141488338D+01
Symmetry B1 KE= 1.926135742163D+00
Symmetry B2 KE= 1.926135742163D+00
Symmetry B3 KE= 1.926135742163D+00
1\1\GINC-SHAS0435\FOpt\RB3LYP\6-31G(d)\C1H4\YANFEI@COLOSTATE.EDU\03-Ju
n-2019\0\\#b3lyp/6-31g(d) opt freq=noraman\\step 2 (attempt 1) cycle 1
\\0,1\C,-0.01336897,0.675133625,0.\H,0.35112243,-0.355843483,-0.000000
9227\H,0.3511419196,1.190615022,0.8928485418\H,0.3511404128,1.19061608
75,-0.8928485418\H,-1.1068806424,0.6751468735,0.0000009227\\Version=ES
64L-G16RevB.01\State=1-A1\HF=-40.5183832\RMSD=1.258e-09\RMSF=8.581e-05
\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(C1),4C3(H1)]\\@
THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS
ARE CONDEMNED TO REPEAT THEM.
Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds.
Elapsed time: 0 days 0 hours 0 minutes 4.0 seconds.
File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16
Normal termination of Gaussian 16 at Mon Jun 3 14:27:48 2019.
Link1: Proceeding to internal job step number 2.
--------------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq
--------------------------------------------------------------------
1/10=4,29=7,30=1,38=1,40=1/1,3;
2/12=2,40=1/2;
3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3;
4/5=101/1;
5/5=2,38=6,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
Structure from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467348/Gau-47241.chk"
--------------------------
step 2 (attempt 1) cycle 1
--------------------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file. (old form).
C,0,-0.01336897,0.675133625,0.
H,0,0.35112243,-0.355843483,-0.0000009227
H,0,0.3511419196,1.190615022,0.8928485418
H,0,0.3511404128,1.1906160875,-0.8928485418
H,0,-1.1068806424,0.6751468735,0.0000009227
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0935 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.0935 calculate D2E/DX2 analytically !
! R3 R(1,4) 1.0935 calculate D2E/DX2 analytically !
! R4 R(1,5) 1.0935 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically !
! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically !
! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically !
! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically !
! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically !
! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically !
! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically !
! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically !
! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically !
! D4 D(3,1,5,4) 120.0 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.013369 0.675134 0.000000
2 1 0 0.351122 -0.355843 -0.000001
3 1 0 0.351142 1.190615 0.892849
4 1 0 0.351140 1.190616 -0.892849
5 1 0 -1.106881 0.675147 0.000001
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.093512 0.000000
3 H 1.093512 1.785697 0.000000
4 H 1.093512 1.785697 1.785697 0.000000
5 H 1.093512 1.785697 1.785697 1.785697 0.000000
Stoichiometry CH4
Framework group TD[O(C),4C3(H)]
Deg. of freedom 1
Full point group TD NOp 24
Largest Abelian subgroup D2 NOp 4
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.631339 0.631339 0.631339
3 1 0 -0.631339 -0.631339 0.631339
4 1 0 -0.631339 0.631339 -0.631339
5 1 0 0.631339 -0.631339 -0.631339
---------------------------------------------------------------------
Rotational constants (GHZ): 157.2593506 157.2593506 157.2593506
Standard basis: 6-31G(d) (6D, 7F)
There are 8 symmetry adapted cartesian basis functions of A symmetry.
There are 5 symmetry adapted cartesian basis functions of B1 symmetry.
There are 5 symmetry adapted cartesian basis functions of B2 symmetry.
There are 5 symmetry adapted cartesian basis functions of B3 symmetry.
There are 8 symmetry adapted basis functions of A symmetry.
There are 5 symmetry adapted basis functions of B1 symmetry.
There are 5 symmetry adapted basis functions of B2 symmetry.
There are 5 symmetry adapted basis functions of B3 symmetry.
23 basis functions, 44 primitive gaussians, 23 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 13.3922432252 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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.
One-electron integrals computed using PRISM.
NBasis= 23 RedAO= T EigKep= 1.80D-02 NBF= 8 5 5 5
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5
Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467348/Gau-47241.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2)
(A1) (A1) (E) (E) (T2) (T2) (T2) (A1)
Keep R1 ints in memory in symmetry-blocked form, NReq=20757999.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RB3LYP) = -40.5183831835 A.U. after 1 cycles
NFock= 1 Conv=0.19D-09 -V/T= 2.0112
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 23
NBasis= 23 NAE= 5 NBE= 5 NFC= 0 NFV= 0
NROrb= 23 NOA= 5 NOB= 5 NVA= 18 NVB= 18
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 6 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
IDoAtm=11111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in symmetry-blocked form, NReq=20678416.
There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9.
9 vectors produced by pass 0 Test12= 1.00D-15 1.11D-08 XBig12= 6.11D+00 1.43D+00.
AX will form 9 AO Fock derivatives at one time.
9 vectors produced by pass 1 Test12= 1.00D-15 1.11D-08 XBig12= 8.43D-02 1.25D-01.
9 vectors produced by pass 2 Test12= 1.00D-15 1.11D-08 XBig12= 2.14D-04 5.63D-03.
9 vectors produced by pass 3 Test12= 1.00D-15 1.11D-08 XBig12= 2.94D-07 1.50D-04.
9 vectors produced by pass 4 Test12= 1.00D-15 1.11D-08 XBig12= 1.07D-10 3.58D-06.
4 vectors produced by pass 5 Test12= 1.00D-15 1.11D-08 XBig12= 4.02D-14 8.39D-08.
InvSVY: IOpt=1 It= 1 EMax= 3.16D-16
Solved reduced A of dimension 49 with 9 vectors.
Isotropic polarizability for W= 0.000000 12.36 Bohr**3.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2)
(A1) (A1) (E) (E) (T2) (T2) (T2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -10.16705 -0.69022 -0.38902 -0.38902 -0.38902
Alpha virt. eigenvalues -- 0.11786 0.17646 0.17646 0.17646 0.53333
Alpha virt. eigenvalues -- 0.53333 0.53333 0.89754 0.89754 0.89754
Alpha virt. eigenvalues -- 0.94711 1.09978 1.65657 1.65657 2.24329
Alpha virt. eigenvalues -- 2.24329 2.24329 4.17899
Condensed to atoms (all electrons):
1 2 3 4 5
1 C 5.093154 0.383733 0.383733 0.383733 0.383733
2 H 0.383733 0.539602 -0.026785 -0.026785 -0.026785
3 H 0.383733 -0.026785 0.539602 -0.026785 -0.026785
4 H 0.383733 -0.026785 -0.026785 0.539602 -0.026785
5 H 0.383733 -0.026785 -0.026785 -0.026785 0.539602
Mulliken charges:
1
1 C -0.628084
2 H 0.157021
3 H 0.157021
4 H 0.157021
5 H 0.157021
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.000000
APT charges:
1
1 C 0.001028
2 H -0.000257
3 H -0.000257
4 H -0.000257
5 H -0.000257
Sum of APT charges = -0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 C -0.000000
Electronic spatial extent (au): <R**2>= 35.4863
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -8.2521 YY= -8.2521 ZZ= -8.2521
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.6717
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -15.7572 YYYY= -15.7572 ZZZZ= -15.7572 XXXY= -0.0000
XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -4.8075 XXZZ= -4.8075 YYZZ= -4.8075
XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000
N-N= 1.339224322523D+01 E-N=-1.198231546215D+02 KE= 4.006982209065D+01
Symmetry A KE= 3.429141487997D+01
Symmetry B1 KE= 1.926135736892D+00
Symmetry B2 KE= 1.926135736892D+00
Symmetry B3 KE= 1.926135736892D+00
Exact polarizability: 12.356 0.000 12.356 0.000 0.000 12.356
Approx polarizability: 14.605 0.000 14.605 0.000 -0.000 14.605
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- 0.0006 0.0011 0.0012 46.3552 46.3552 46.3552
Low frequencies --- 1373.5436 1373.5436 1373.5436
Diagonal vibrational polarizability:
0.2906389 0.2906389 0.2906389
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
T2 T2 T2
Frequencies -- 1373.5436 1373.5436 1373.5436
Red. masses -- 1.1787 1.1787 1.1787
Frc consts -- 1.3103 1.3103 1.3103
IR Inten -- 15.3820 15.3820 15.3820
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 -0.09 -0.09 0.01 0.09 -0.09 0.12 -0.02 -0.01
2 1 -0.28 0.07 0.07 -0.03 -0.41 0.44 -0.41 0.27 0.21
3 1 0.04 0.40 0.45 0.30 -0.08 0.09 -0.39 0.29 -0.18
4 1 0.05 0.45 0.39 -0.35 -0.11 0.12 -0.35 -0.17 0.28
5 1 0.37 0.13 0.12 -0.02 -0.44 0.41 -0.33 -0.19 -0.25
4 5 6
E E A1
Frequencies -- 1593.3084 1593.3084 3051.3248
Red. masses -- 1.0078 1.0078 1.0078
Frc consts -- 1.5074 1.5074 5.5286
IR Inten -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00
2 1 0.40 -0.14 -0.27 -0.08 0.39 -0.31 0.29 0.29 0.29
3 1 -0.40 0.14 -0.27 0.08 -0.39 -0.31 -0.29 -0.29 0.29
4 1 -0.40 -0.14 0.27 0.08 0.39 0.31 -0.29 0.29 -0.29
5 1 0.40 0.14 0.27 -0.08 -0.39 0.31 0.29 -0.29 -0.29
7 8 9
T2 T2 T2
Frequencies -- 3160.9657 3160.9657 3160.9657
Red. masses -- 1.1019 1.1019 1.1019
Frc consts -- 6.4866 6.4866 6.4866
IR Inten -- 26.4454 26.4454 26.4454
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 0.08 -0.04 -0.00 0.04 0.08 0.09 0.00 0.00
2 1 -0.14 -0.12 -0.14 -0.38 -0.38 -0.37 -0.28 -0.30 -0.30
3 1 -0.39 -0.37 0.38 0.15 0.15 -0.13 -0.28 -0.29 0.29
4 1 0.39 -0.38 0.39 -0.13 0.14 -0.12 -0.27 0.29 -0.29
5 1 0.14 -0.13 -0.15 0.40 -0.39 -0.38 -0.27 0.28 0.28
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 1 and mass 1.00783
Atom 3 has atomic number 1 and mass 1.00783
Atom 4 has atomic number 1 and mass 1.00783
Atom 5 has atomic number 1 and mass 1.00783
Molecular mass: 16.03130 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 11.47621 11.47621 11.47621
X 0.09927 0.26396 0.95941
Y 0.05606 0.96116 -0.27024
Z 0.99348 -0.08062 -0.08062
This molecule is a spherical top.
Rotational symmetry number 12.
Rotational temperatures (Kelvin) 7.54726 7.54726 7.54726
Rotational constants (GHZ): 157.25935 157.25935 157.25935
Zero-point vibrational energy 118678.3 (Joules/Mol)
28.36480 (Kcal/Mol)
Vibrational temperatures: 1976.22 1976.22 1976.22 2292.42 2292.42
(Kelvin) 4390.18 4547.92 4547.92 4547.92
Zero-point correction= 0.045202 (Hartree/Particle)
Thermal correction to Energy= 0.048066
Thermal correction to Enthalpy= 0.049010
Thermal correction to Gibbs Free Energy= 0.027878
Sum of electronic and zero-point Energies= -40.473181
Sum of electronic and thermal Energies= -40.470317
Sum of electronic and thermal Enthalpies= -40.469373
Sum of electronic and thermal Free Energies= -40.490505
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 30.162 6.417 44.476
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 34.261
Rotational 0.889 2.981 10.139
Vibrational 28.385 0.455 0.076
Q Log10(Q) Ln(Q)
Total Bot 0.150260D-12 -12.823156 -29.526407
Total V=0 0.929804D+08 7.968391 18.347899
Vib (Bot) 0.162396D-20 -20.789425 -47.869420
Vib (V=0) 0.100490D+01 0.002122 0.004887
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.252294D+07 6.401907 14.740936
Rotational 0.366743D+02 1.564362 3.602077
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000000000 -0.000000000 -0.000000000
2 1 -0.000055389 0.000156671 0.000000000
3 1 -0.000055392 -0.000078334 -0.000135680
4 1 -0.000055392 -0.000078335 0.000135680
5 1 0.000166174 -0.000000002 -0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000166174 RMS 0.000085812
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000166174 RMS 0.000088824
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.34828
R2 0.00227 0.34828
R3 0.00227 0.00227 0.34828
R4 0.00227 0.00227 0.00227 0.34828
A1 0.00191 0.00191 -0.00120 -0.00262 0.02043
A2 0.00300 -0.00077 0.00334 -0.00556 -0.00905
A3 0.00586 -0.00470 -0.00521 0.00405 -0.01353
A4 -0.00077 0.00300 0.00334 -0.00556 -0.00905
A5 -0.00470 0.00586 -0.00521 0.00405 -0.01353
A6 -0.00529 -0.00529 0.00494 0.00565 0.02473
D1 -0.00371 -0.00371 -0.00262 0.01003 -0.01394
D2 0.00305 0.00305 -0.00785 0.00174 0.00844
D3 -0.00402 0.00707 -0.00392 0.00087 0.00422
D4 -0.00707 0.00402 0.00392 -0.00087 -0.00422
A2 A3 A4 A5 A6
A2 0.03853
A3 -0.02340 0.07527
A4 -0.00212 0.02564 0.03853
A5 0.02564 -0.03647 -0.02340 0.07527
A6 -0.02960 -0.02750 -0.02960 -0.02750 0.08946
D1 -0.01121 0.01520 -0.01121 0.01520 0.00596
D2 -0.00971 0.00719 -0.00971 0.00719 -0.00339
D3 -0.01473 -0.00059 0.00502 0.00777 -0.00169
D4 -0.00502 -0.00777 0.01473 0.00059 0.00169
D1 D2 D3 D4
D1 0.03080
D2 0.00155 0.01914
D3 0.00078 0.00957 0.01944
D4 -0.00078 -0.00957 0.00987 0.01944
ITU= 0
Eigenvalues --- 0.03928 0.04426 0.06727 0.13600 0.13652
Eigenvalues --- 0.34690 0.34691 0.34718 0.35510
Angle between quadratic step and forces= 0.00 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00025014 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.67D-13 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.06644 -0.00017 0.00000 -0.00047 -0.00047 2.06597
R2 2.06644 -0.00017 0.00000 -0.00047 -0.00047 2.06597
R3 2.06644 -0.00017 0.00000 -0.00047 -0.00047 2.06597
R4 2.06644 -0.00017 0.00000 -0.00047 -0.00047 2.06597
A1 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063
A2 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063
A3 1.91063 -0.00000 0.00000 0.00000 -0.00000 1.91063
A4 1.91063 -0.00000 0.00000 0.00000 -0.00000 1.91063
A5 1.91063 0.00000 0.00000 -0.00000 -0.00000 1.91063
A6 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063
D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440
D2 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440
D3 -2.09440 -0.00000 0.00000 0.00000 0.00000 -2.09440
D4 2.09440 -0.00000 0.00000 0.00000 -0.00000 2.09440
Item Value Threshold Converged?
Maximum Force 0.000166 0.000450 YES
RMS Force 0.000089 0.000300 YES
Maximum Displacement 0.000468 0.001800 YES
RMS Displacement 0.000250 0.001200 YES
Predicted change in Energy=-1.555256D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0935 -DE/DX = -0.0002 !
! R2 R(1,3) 1.0935 -DE/DX = -0.0002 !
! R3 R(1,4) 1.0935 -DE/DX = -0.0002 !
! R4 R(1,5) 1.0935 -DE/DX = -0.0002 !
! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 !
! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 !
! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 !
! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 !
! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 !
! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 !
! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 !
! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 !
! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Dipole is zero, so no output in dipole orientation.
----------------------------------------------------------------------
Electric dipole moment (input orientation):
(Debye = 10**-18 statcoulomb cm , SI units = C m)
(au) (Debye) (10**-30 SI)
Tot 0.000000D+00 0.000000D+00 0.000000D+00
x 0.000000D+00 0.000000D+00 0.000000D+00
y 0.000000D+00 0.000000D+00 0.000000D+00
z 0.000000D+00 0.000000D+00 0.000000D+00
Dipole polarizability, Alpha (input orientation).
(esu units = cm**3 , SI units = C**2 m**2 J**-1)
Alpha(0;0):
(au) (10**-24 esu) (10**-40 SI)
iso 0.123562D+02 0.183100D+01 0.203726D+01
aniso 0.000000D+00 0.000000D+00 0.000000D+00
xx 0.123562D+02 0.183100D+01 0.203726D+01
yx 0.000000D+00 0.000000D+00 0.000000D+00
yy 0.123562D+02 0.183100D+01 0.203726D+01
zx 0.000000D+00 0.000000D+00 0.000000D+00
zy 0.000000D+00 0.000000D+00 0.000000D+00
zz 0.123562D+02 0.183100D+01 0.203726D+01
----------------------------------------------------------------------
1\1\GINC-SHAS0435\Freq\RB3LYP\6-31G(d)\C1H4\YANFEI@COLOSTATE.EDU\03-Ju
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21\Polar=12.3562054,0.,12.3562054,0.,0.,12.3562054\Quadrupole=0.,0.,0.
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\\\@
LEARN FROM YESTERDAY,
LIVE FOR TODAY,
LOOK TO TOMORROW,
REST THIS AFTERNOON.
-- SNOOPY
Job cpu time: 0 days 0 hours 1 minutes 10.9 seconds.
Elapsed time: 0 days 0 hours 0 minutes 3.7 seconds.
File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16
Normal termination of Gaussian 16 at Mon Jun 3 14:27:53 2019.
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