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|
Job Start Time: Mon Jun 3 14:27:49 MDT 2019
SLURM Job ID: 2467350
SLURM Job Name: CCH44
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/2467350/Gau-125858.inp" -scrdir="/gpfs/summit/scratch/yanfei@colostate.edu/2467350/"
Entering Link 1 = /projects/yanfei@colostate.edu/g16/l1.exe PID= 125859.
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.
C -1.55337 0.67515 0.
H -1.91004 0.16906 0.87267
H -1.91002 1.68396 0.00196
H -1.91004 0.17245 -0.87463
C 0.49995 -0.7768 0.
H 1.56995 -0.77681 -0.00038
H 0.14358 -1.28109 0.87384
H 0.14296 -1.28131 -0.87346
C 0.49997 1.40109 -1.2574
H 0.14311 2.40983 -1.25753
H 1.56997 1.4013 -1.25728
H 0.14351 0.89654 -2.13106
C 0.49997 1.40109 1.2574
H 0.14314 0.8968 2.13106
H 1.56997 1.40091 1.2575
H 0.14348 2.40996 1.25731
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.54 estimate D2E/DX2 !
! R2 R(1,6) 1.54 estimate D2E/DX2 !
! R3 R(1,10) 1.54 estimate D2E/DX2 !
! R4 R(1,14) 1.54 estimate D2E/DX2 !
! R5 R(2,3) 1.07 estimate D2E/DX2 !
! R6 R(2,4) 1.07 estimate D2E/DX2 !
! R7 R(2,5) 1.07 estimate D2E/DX2 !
! R8 R(6,7) 1.07 estimate D2E/DX2 !
! R9 R(6,8) 1.07 estimate D2E/DX2 !
! R10 R(6,9) 1.07 estimate D2E/DX2 !
! R11 R(10,11) 1.07 estimate D2E/DX2 !
! R12 R(10,12) 1.07 estimate D2E/DX2 !
! R13 R(10,13) 1.07 estimate D2E/DX2 !
! R14 R(14,15) 1.07 estimate D2E/DX2 !
! R15 R(14,16) 1.07 estimate D2E/DX2 !
! R16 R(14,17) 1.07 estimate D2E/DX2 !
! A1 A(2,1,6) 109.4712 estimate D2E/DX2 !
! A2 A(2,1,10) 109.4712 estimate D2E/DX2 !
! A3 A(2,1,14) 109.4712 estimate D2E/DX2 !
! A4 A(6,1,10) 109.4712 estimate D2E/DX2 !
! A5 A(6,1,14) 109.4712 estimate D2E/DX2 !
! A6 A(10,1,14) 109.4713 estimate D2E/DX2 !
! A7 A(1,2,3) 109.4712 estimate D2E/DX2 !
! A8 A(1,2,4) 109.4712 estimate D2E/DX2 !
! A9 A(1,2,5) 109.4712 estimate D2E/DX2 !
! A10 A(3,2,4) 109.4713 estimate D2E/DX2 !
! A11 A(3,2,5) 109.4712 estimate D2E/DX2 !
! A12 A(4,2,5) 109.4712 estimate D2E/DX2 !
! A13 A(1,6,7) 109.4712 estimate D2E/DX2 !
! A14 A(1,6,8) 109.4712 estimate D2E/DX2 !
! A15 A(1,6,9) 109.4712 estimate D2E/DX2 !
! A16 A(7,6,8) 109.4713 estimate D2E/DX2 !
! A17 A(7,6,9) 109.4712 estimate D2E/DX2 !
! A18 A(8,6,9) 109.4712 estimate D2E/DX2 !
! A19 A(1,10,11) 109.4712 estimate D2E/DX2 !
! A20 A(1,10,12) 109.4712 estimate D2E/DX2 !
! A21 A(1,10,13) 109.4712 estimate D2E/DX2 !
! A22 A(11,10,12) 109.4713 estimate D2E/DX2 !
! A23 A(11,10,13) 109.4712 estimate D2E/DX2 !
! A24 A(12,10,13) 109.4712 estimate D2E/DX2 !
! A25 A(1,14,15) 109.4712 estimate D2E/DX2 !
! A26 A(1,14,16) 109.4712 estimate D2E/DX2 !
! A27 A(1,14,17) 109.4712 estimate D2E/DX2 !
! A28 A(15,14,16) 109.4713 estimate D2E/DX2 !
! A29 A(15,14,17) 109.4712 estimate D2E/DX2 !
! A30 A(16,14,17) 109.4712 estimate D2E/DX2 !
! D1 D(6,1,2,3) 59.8889 estimate D2E/DX2 !
! D2 D(6,1,2,4) 179.8889 estimate D2E/DX2 !
! D3 D(6,1,2,5) -60.1111 estimate D2E/DX2 !
! D4 D(10,1,2,3) 179.8889 estimate D2E/DX2 !
! D5 D(10,1,2,4) -60.1111 estimate D2E/DX2 !
! D6 D(10,1,2,5) 59.8889 estimate D2E/DX2 !
! D7 D(14,1,2,3) -60.1111 estimate D2E/DX2 !
! D8 D(14,1,2,4) 59.8889 estimate D2E/DX2 !
! D9 D(14,1,2,5) 179.8889 estimate D2E/DX2 !
! D10 D(2,1,6,7) 179.9785 estimate D2E/DX2 !
! D11 D(2,1,6,8) -60.0215 estimate D2E/DX2 !
! D12 D(2,1,6,9) 59.9785 estimate D2E/DX2 !
! D13 D(10,1,6,7) 59.9785 estimate D2E/DX2 !
! D14 D(10,1,6,8) 179.9785 estimate D2E/DX2 !
! D15 D(10,1,6,9) -60.0215 estimate D2E/DX2 !
! D16 D(14,1,6,7) -60.0216 estimate D2E/DX2 !
! D17 D(14,1,6,8) 59.9785 estimate D2E/DX2 !
! D18 D(14,1,6,9) 179.9785 estimate D2E/DX2 !
! D19 D(2,1,10,11) 59.9855 estimate D2E/DX2 !
! D20 D(2,1,10,12) 179.9855 estimate D2E/DX2 !
! D21 D(2,1,10,13) -60.0145 estimate D2E/DX2 !
! D22 D(6,1,10,11) 179.9855 estimate D2E/DX2 !
! D23 D(6,1,10,12) -60.0145 estimate D2E/DX2 !
! D24 D(6,1,10,13) 59.9855 estimate D2E/DX2 !
! D25 D(14,1,10,11) -60.0145 estimate D2E/DX2 !
! D26 D(14,1,10,12) 59.9855 estimate D2E/DX2 !
! D27 D(14,1,10,13) 179.9855 estimate D2E/DX2 !
! D28 D(2,1,14,15) 59.9888 estimate D2E/DX2 !
! D29 D(2,1,14,16) 179.9888 estimate D2E/DX2 !
! D30 D(2,1,14,17) -60.0112 estimate D2E/DX2 !
! D31 D(6,1,14,15) -60.0112 estimate D2E/DX2 !
! D32 D(6,1,14,16) 59.9888 estimate D2E/DX2 !
! D33 D(6,1,14,17) 179.9888 estimate D2E/DX2 !
! D34 D(10,1,14,15) 179.9888 estimate D2E/DX2 !
! D35 D(10,1,14,16) -60.0112 estimate D2E/DX2 !
! D36 D(10,1,14,17) 59.9888 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= 92 maximum allowed number of steps= 102.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.013369 0.675134 0.000000
2 6 0 -1.553369 0.675153 0.000000
3 1 0 -1.910042 0.169061 0.872672
4 1 0 -1.910023 1.683961 0.001956
5 1 0 -1.910042 0.172449 -0.874628
6 6 0 0.499947 -0.776798 0.000000
7 1 0 1.569947 -0.776811 -0.000379
8 1 0 0.143583 -1.281087 0.873841
9 1 0 0.142964 -1.281307 -0.873462
10 6 0 0.499973 1.401090 -1.257405
11 1 0 0.143110 2.409826 -1.257533
12 1 0 1.569973 1.401298 -1.257277
13 1 0 0.143509 0.896544 -2.131056
14 6 0 0.499973 1.401090 1.257405
15 1 0 0.143139 0.896805 2.131056
16 1 0 1.569973 1.400906 1.257503
17 1 0 0.143480 2.409957 1.257307
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.540000 0.000000
3 H 2.148263 1.070000 0.000000
4 H 2.148263 1.070000 1.747303 0.000000
5 H 2.148263 1.070000 1.747303 1.747303 0.000000
6 C 1.540000 2.514810 2.732078 3.444313 2.733878
7 H 2.148263 3.444314 3.710419 4.262111 3.711567
8 H 2.148263 2.733152 2.514022 3.710659 3.063868
9 H 2.148263 2.732803 3.060618 3.711324 2.515600
10 C 1.540000 2.514809 3.444313 2.733878 2.732078
11 H 2.148263 2.732860 3.711365 2.515660 3.060703
12 H 2.148263 3.444314 4.262111 3.711595 3.710390
13 H 2.148263 2.733095 3.710618 3.063782 2.513961
14 C 1.540000 2.514809 2.733878 2.732078 3.444313
15 H 2.148263 2.732887 2.515689 3.060744 3.711385
16 H 2.148263 3.444314 3.711609 3.710376 4.262112
17 H 2.148263 2.733068 3.063741 2.513931 3.710598
6 7 8 9 10
6 C 0.000000
7 H 1.070000 0.000000
8 H 1.070000 1.747303 0.000000
9 H 1.070000 1.747303 1.747303 0.000000
10 C 2.514809 2.732803 3.444314 2.733152 0.000000
11 H 3.444314 3.710924 4.262112 3.711061 1.070000
12 H 2.733094 2.514747 3.710989 3.062684 1.070000
13 H 2.732860 3.061801 3.710995 2.514871 1.070000
14 C 2.514809 2.733152 2.732803 3.444314 2.514810
15 H 2.733068 3.062644 2.514717 3.710970 3.444314
16 H 2.732886 2.514900 3.061841 3.711015 2.733068
17 H 3.444314 3.711074 3.710910 4.262112 2.732888
11 12 13 14 15
11 H 0.000000
12 H 1.747303 0.000000
13 H 1.747303 1.747303 0.000000
14 C 2.733096 2.732860 3.444315 0.000000
15 H 3.711033 3.710953 4.262112 1.070000 0.000000
16 H 3.062558 2.514780 3.710999 1.070000 1.747303
17 H 2.514840 3.061929 3.710987 1.070000 1.747303
16 17
16 H 0.000000
17 H 1.747303 0.000000
This structure is nearly, but not quite of a higher symmetry.
Consider Symm=Loose if the higher symmetry is desired.
This structure is nearly, but not quite of a higher symmetry.
Consider Symm=Loose if the higher symmetry is desired.
Stoichiometry C5H12
Framework group C1[X(C5H12)]
Deg. of freedom 45
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 6 0 0.000000 0.000000 0.000000
2 6 0 -0.605360 1.416016 -0.006142
3 1 0 -1.219751 1.545012 0.860336
4 1 0 0.181956 2.140540 0.003813
5 1 0 -1.198893 1.546351 -0.886841
6 6 0 -1.133177 -1.042774 -0.011512
7 1 0 -0.712565 -2.026629 -0.007624
8 1 0 -1.745800 -0.913354 0.856153
9 1 0 -1.728502 -0.912864 -0.891064
10 6 0 0.882037 -0.186616 -1.248513
11 1 0 1.669226 0.538072 -1.240644
12 1 0 1.302846 -1.170384 -1.244116
13 1 0 0.286883 -0.057197 -2.128253
14 6 0 0.856500 -0.186626 1.266167
15 1 0 0.243697 -0.056772 2.133640
16 1 0 1.276949 -1.170549 1.270531
17 1 0 1.643954 0.537773 1.274069
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4684125 4.4684121 4.4684108
Standard basis: 6-31G(d) (6D, 7F)
There are 99 symmetry adapted cartesian basis functions of A symmetry.
There are 99 symmetry adapted basis functions of A symmetry.
99 basis functions, 188 primitive gaussians, 99 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 199.6214412269 Hartrees.
NAtoms= 17 NActive= 17 NUniq= 17 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.
One-electron integrals computed using PRISM.
NBasis= 99 RedAO= T EigKep= 3.99D-03 NBF= 99
NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99
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.
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) = -197.766061969 A.U. after 11 cycles
NFock= 11 Conv=0.49D-08 -V/T= 2.0081
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -10.18564 -10.15809 -10.15809 -10.15809 -10.15808
Alpha occ. eigenvalues -- -0.81494 -0.68335 -0.68335 -0.68335 -0.52471
Alpha occ. eigenvalues -- -0.44610 -0.44610 -0.44610 -0.40208 -0.40208
Alpha occ. eigenvalues -- -0.36579 -0.36579 -0.36579 -0.31085 -0.31085
Alpha occ. eigenvalues -- -0.31084
Alpha virt. eigenvalues -- 0.07805 0.14479 0.14479 0.14479 0.17357
Alpha virt. eigenvalues -- 0.17357 0.17357 0.19391 0.19392 0.22157
Alpha virt. eigenvalues -- 0.23663 0.23663 0.23663 0.25004 0.25004
Alpha virt. eigenvalues -- 0.25004 0.50642 0.50642 0.51588 0.51589
Alpha virt. eigenvalues -- 0.51589 0.62484 0.64314 0.64314 0.64314
Alpha virt. eigenvalues -- 0.75916 0.75916 0.75916 0.86811 0.86811
Alpha virt. eigenvalues -- 0.86811 0.91350 0.91350 0.91350 0.93373
Alpha virt. eigenvalues -- 0.94264 0.94264 0.94264 0.96652 0.97661
Alpha virt. eigenvalues -- 0.97661 1.02093 1.02093 1.02093 1.40052
Alpha virt. eigenvalues -- 1.40052 1.51022 1.51022 1.51023 1.70002
Alpha virt. eigenvalues -- 1.73685 1.73685 1.73685 1.87681 1.87681
Alpha virt. eigenvalues -- 1.87681 2.11916 2.11916 2.11916 2.12720
Alpha virt. eigenvalues -- 2.12720 2.26072 2.27963 2.27963 2.27963
Alpha virt. eigenvalues -- 2.30818 2.30818 2.30818 2.59221 2.59221
Alpha virt. eigenvalues -- 2.72119 2.72119 2.72119 4.17645 4.32724
Alpha virt. eigenvalues -- 4.32724 4.32724 4.66657
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.710996 0.398142 -0.030990 -0.030988 -0.030988 0.398133
2 C 0.398142 5.125796 0.370807 0.370805 0.370806 -0.063390
3 H -0.030990 0.370807 0.578064 -0.030319 -0.030319 -0.005304
4 H -0.030988 0.370805 -0.030319 0.578065 -0.030319 0.006324
5 H -0.030988 0.370806 -0.030319 -0.030319 0.578063 -0.005267
6 C 0.398133 -0.063390 -0.005304 0.006324 -0.005267 5.125772
7 H -0.030988 0.006324 -0.000066 -0.000239 -0.000068 0.370809
8 H -0.030982 -0.005289 0.004587 -0.000067 -0.000220 0.370802
9 H -0.030997 -0.005281 -0.000219 -0.000067 0.004571 0.370812
10 C 0.398143 -0.063390 0.006324 -0.005266 -0.005304 -0.063388
11 H -0.030994 -0.005281 -0.000067 0.004571 -0.000220 0.006324
12 H -0.030989 0.006324 -0.000239 -0.000068 -0.000066 -0.005285
13 H -0.030983 -0.005290 -0.000067 -0.000220 0.004588 -0.005286
14 C 0.398141 -0.063389 -0.005266 -0.005305 0.006324 -0.063392
15 H -0.030996 -0.005279 0.004571 -0.000220 -0.000067 -0.005285
16 H -0.030990 0.006324 -0.000068 -0.000066 -0.000239 -0.005285
17 H -0.030980 -0.005292 -0.000220 0.004588 -0.000067 0.006324
7 8 9 10 11 12
1 C -0.030988 -0.030982 -0.030997 0.398143 -0.030994 -0.030989
2 C 0.006324 -0.005289 -0.005281 -0.063390 -0.005281 0.006324
3 H -0.000066 0.004587 -0.000219 0.006324 -0.000067 -0.000239
4 H -0.000239 -0.000067 -0.000067 -0.005266 0.004571 -0.000068
5 H -0.000068 -0.000220 0.004571 -0.005304 -0.000220 -0.000066
6 C 0.370809 0.370802 0.370812 -0.063388 0.006324 -0.005285
7 H 0.578069 -0.030319 -0.030321 -0.005288 -0.000067 0.004580
8 H -0.030319 0.578068 -0.030320 0.006324 -0.000239 -0.000067
9 H -0.030321 -0.030320 0.578074 -0.005283 -0.000067 -0.000220
10 C -0.005288 0.006324 -0.005283 5.125807 0.370812 0.370804
11 H -0.000067 -0.000239 -0.000067 0.370812 0.578063 -0.030319
12 H 0.004580 -0.000067 -0.000220 0.370804 -0.030319 0.578063
13 H -0.000220 -0.000067 0.004579 0.370800 -0.030318 -0.030318
14 C -0.005283 -0.005288 0.006324 -0.063391 -0.005284 -0.005286
15 H -0.000220 0.004580 -0.000067 0.006324 -0.000067 -0.000067
16 H 0.004579 -0.000220 -0.000067 -0.005285 -0.000220 0.004580
17 H -0.000067 -0.000067 -0.000239 -0.005286 0.004579 -0.000220
13 14 15 16 17
1 C -0.030983 0.398141 -0.030996 -0.030990 -0.030980
2 C -0.005290 -0.063389 -0.005279 0.006324 -0.005292
3 H -0.000067 -0.005266 0.004571 -0.000068 -0.000220
4 H -0.000220 -0.005305 -0.000220 -0.000066 0.004588
5 H 0.004588 0.006324 -0.000067 -0.000239 -0.000067
6 C -0.005286 -0.063392 -0.005285 -0.005285 0.006324
7 H -0.000220 -0.005283 -0.000220 0.004579 -0.000067
8 H -0.000067 -0.005288 0.004580 -0.000220 -0.000067
9 H 0.004579 0.006324 -0.000067 -0.000067 -0.000239
10 C 0.370800 -0.063391 0.006324 -0.005285 -0.005286
11 H -0.030318 -0.005284 -0.000067 -0.000220 0.004579
12 H -0.030318 -0.005286 -0.000067 0.004580 -0.000220
13 H 0.578060 0.006324 -0.000239 -0.000067 -0.000067
14 C 0.006324 5.125808 0.370810 0.370806 0.370801
15 H -0.000239 0.370810 0.578066 -0.030320 -0.030318
16 H -0.000067 0.370806 -0.030320 0.578063 -0.030317
17 H -0.000067 0.370801 -0.030318 -0.030317 0.578057
Mulliken charges:
1
1 C 0.068310
2 C -0.433447
3 H 0.138790
4 H 0.138789
5 H 0.138790
6 C -0.433419
7 H 0.138783
8 H 0.138782
9 H 0.138786
10 C -0.433457
11 H 0.138793
12 H 0.138792
13 H 0.138790
14 C -0.433455
15 H 0.138793
16 H 0.138792
17 H 0.138789
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.068310
2 C -0.017078
6 C -0.017067
10 C -0.017082
14 C -0.017082
Electronic spatial extent (au): <R**2>= 478.9036
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= -34.9159 YY= -34.9159 ZZ= -34.9159
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= 0.3806 YYY= -1.7767 ZZZ= -0.0899 XYY= 2.5045
XXY= 1.1572 XXZ= 0.0642 XZZ= -2.8848 YZZ= 0.6197
YYZ= 0.0257 XYZ= 0.0064
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -221.4487 YYYY= -220.5879 ZZZZ= -220.6652 XXXY= 0.3618
XXXZ= -0.0201 YYYX= -0.1683 YYYZ= 0.0005 ZZZX= 0.0097
ZZZY= -0.0100 XXYY= -73.3596 XXZZ= -73.2822 YYZZ= -74.1432
XXYZ= 0.0095 YYXZ= 0.0104 ZZXY= -0.1936
N-N= 1.996214412269D+02 E-N=-8.557259771066D+02 KE= 1.961797796308D+02
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000008314 -0.000052885 0.000003680
2 6 0.025325352 -0.000000520 -0.000000446
3 1 -0.009783102 -0.008063740 0.013922445
4 1 -0.009779168 0.016090935 0.000021999
5 1 -0.009783268 -0.008026434 -0.013943690
6 6 -0.008438952 0.023894333 -0.000004739
7 1 0.018425346 -0.003854519 -0.000006361
8 1 -0.004320836 -0.011897358 0.013934260
9 1 -0.004328137 -0.011902586 -0.013931236
10 6 -0.008445819 -0.011923441 0.020678604
11 1 -0.004327352 0.018017208 -0.003345792
12 1 0.018430096 0.001936841 -0.003342202
13 1 -0.004320235 -0.006116226 -0.017275761
14 6 -0.008445470 -0.011937017 -0.020677361
15 1 -0.004325990 -0.006112090 0.017277265
16 1 0.018430550 0.001928295 0.003346935
17 1 -0.004321330 0.018019204 0.003342401
-------------------------------------------------------------------
Cartesian Forces: Max 0.025325352 RMS 0.011564208
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.018431439 RMS 0.007412463
Search for a local minimum.
Step number 1 out of a maximum of 92
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.04739
Eigenvalues --- 0.04739 0.04739 0.05720 0.05720 0.05720
Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720
Eigenvalues --- 0.14387 0.14387 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519
Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
RFO step: Lambda=-1.29096781D-02 EMin= 2.36824101D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.03001752 RMS(Int)= 0.00026531
Iteration 2 RMS(Cart)= 0.00030922 RMS(Int)= 0.00014012
Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014012
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91018 0.00402 0.00000 0.01349 0.01349 2.92366
R2 2.91018 0.00399 0.00000 0.01339 0.01339 2.92357
R3 2.91018 0.00403 0.00000 0.01352 0.01352 2.92370
R4 2.91018 0.00403 0.00000 0.01351 0.01351 2.92369
R5 2.02201 0.01843 0.00000 0.04784 0.04784 2.06985
R6 2.02201 0.01843 0.00000 0.04785 0.04785 2.06985
R7 2.02201 0.01843 0.00000 0.04784 0.04784 2.06985
R8 2.02201 0.01842 0.00000 0.04783 0.04783 2.06984
R9 2.02201 0.01843 0.00000 0.04784 0.04784 2.06984
R10 2.02201 0.01843 0.00000 0.04784 0.04784 2.06985
R11 2.02201 0.01843 0.00000 0.04784 0.04784 2.06985
R12 2.02201 0.01843 0.00000 0.04785 0.04785 2.06985
R13 2.02201 0.01843 0.00000 0.04784 0.04784 2.06985
R14 2.02201 0.01843 0.00000 0.04784 0.04784 2.06985
R15 2.02201 0.01843 0.00000 0.04785 0.04785 2.06985
R16 2.02201 0.01843 0.00000 0.04784 0.04784 2.06985
A1 1.91063 0.00000 0.00000 0.00005 0.00005 1.91068
A2 1.91063 -0.00000 0.00000 -0.00004 -0.00004 1.91059
A3 1.91063 -0.00000 0.00000 -0.00004 -0.00004 1.91060
A4 1.91063 0.00000 0.00000 0.00003 0.00003 1.91067
A5 1.91063 0.00000 0.00000 0.00002 0.00002 1.91066
A6 1.91063 -0.00000 0.00000 -0.00003 -0.00003 1.91061
A7 1.91063 0.00390 0.00000 0.02259 0.02232 1.93295
A8 1.91063 0.00389 0.00000 0.02252 0.02225 1.93289
A9 1.91063 0.00391 0.00000 0.02259 0.02232 1.93296
A10 1.91063 -0.00390 0.00000 -0.02257 -0.02282 1.88781
A11 1.91063 -0.00390 0.00000 -0.02256 -0.02282 1.88781
A12 1.91063 -0.00390 0.00000 -0.02256 -0.02282 1.88782
A13 1.91063 0.00390 0.00000 0.02255 0.02228 1.93291
A14 1.91063 0.00390 0.00000 0.02253 0.02227 1.93290
A15 1.91063 0.00390 0.00000 0.02255 0.02229 1.93292
A16 1.91063 -0.00390 0.00000 -0.02253 -0.02279 1.88785
A17 1.91063 -0.00390 0.00000 -0.02255 -0.02280 1.88783
A18 1.91063 -0.00390 0.00000 -0.02255 -0.02280 1.88783
A19 1.91063 0.00390 0.00000 0.02257 0.02231 1.93294
A20 1.91063 0.00391 0.00000 0.02259 0.02233 1.93296
A21 1.91063 0.00390 0.00000 0.02256 0.02230 1.93293
A22 1.91063 -0.00390 0.00000 -0.02258 -0.02283 1.88780
A23 1.91063 -0.00390 0.00000 -0.02258 -0.02283 1.88780
A24 1.91063 -0.00390 0.00000 -0.02257 -0.02283 1.88781
A25 1.91063 0.00390 0.00000 0.02257 0.02231 1.93294
A26 1.91063 0.00391 0.00000 0.02259 0.02232 1.93295
A27 1.91063 0.00390 0.00000 0.02257 0.02231 1.93294
A28 1.91063 -0.00390 0.00000 -0.02258 -0.02284 1.88780
A29 1.91063 -0.00390 0.00000 -0.02258 -0.02283 1.88780
A30 1.91063 -0.00390 0.00000 -0.02257 -0.02283 1.88781
D1 1.04526 0.00001 0.00000 0.00042 0.00042 1.04567
D2 3.13965 0.00001 0.00000 0.00040 0.00040 3.14005
D3 -1.04914 0.00000 0.00000 0.00039 0.00039 -1.04875
D4 3.13965 0.00001 0.00000 0.00046 0.00046 3.14011
D5 -1.04914 0.00001 0.00000 0.00044 0.00044 -1.04870
D6 1.04526 0.00001 0.00000 0.00043 0.00043 1.04569
D7 -1.04914 0.00001 0.00000 0.00038 0.00038 -1.04876
D8 1.04526 0.00000 0.00000 0.00036 0.00036 1.04562
D9 3.13965 0.00000 0.00000 0.00035 0.00035 3.14000
D10 3.14122 0.00000 0.00000 0.00004 0.00004 3.14125
D11 -1.04757 0.00000 0.00000 0.00004 0.00004 -1.04753
D12 1.04682 0.00000 0.00000 0.00003 0.00003 1.04685
D13 1.04682 0.00000 0.00000 0.00004 0.00004 1.04686
D14 3.14122 0.00000 0.00000 0.00005 0.00005 3.14126
D15 -1.04757 0.00000 0.00000 0.00004 0.00004 -1.04754
D16 -1.04757 0.00000 0.00000 0.00004 0.00004 -1.04754
D17 1.04682 0.00000 0.00000 0.00004 0.00004 1.04686
D18 3.14122 -0.00000 0.00000 0.00003 0.00003 3.14125
D19 1.04694 -0.00000 0.00000 -0.00007 -0.00007 1.04687
D20 3.14134 -0.00000 0.00000 -0.00007 -0.00007 3.14127
D21 -1.04745 -0.00000 0.00000 -0.00006 -0.00006 -1.04751
D22 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132
D23 -1.04745 0.00000 0.00000 -0.00002 -0.00002 -1.04747
D24 1.04694 0.00000 0.00000 -0.00001 -0.00001 1.04693
D25 -1.04745 0.00000 0.00000 0.00001 0.00001 -1.04744
D26 1.04694 0.00000 0.00000 0.00002 0.00002 1.04696
D27 3.14134 0.00000 0.00000 0.00002 0.00002 3.14136
D28 1.04700 0.00000 0.00000 0.00003 0.00003 1.04703
D29 3.14140 0.00000 0.00000 0.00003 0.00003 3.14143
D30 -1.04739 0.00000 0.00000 0.00004 0.00004 -1.04736
D31 -1.04739 -0.00000 0.00000 -0.00002 -0.00002 -1.04741
D32 1.04700 -0.00000 0.00000 -0.00002 -0.00002 1.04698
D33 3.14140 -0.00000 0.00000 -0.00002 -0.00001 3.14138
D34 3.14140 -0.00000 0.00000 -0.00006 -0.00006 3.14134
D35 -1.04739 -0.00000 0.00000 -0.00006 -0.00006 -1.04745
D36 1.04700 -0.00000 0.00000 -0.00005 -0.00005 1.04695
Item Value Threshold Converged?
Maximum Force 0.018431 0.000450 NO
RMS Force 0.007412 0.000300 NO
Maximum Displacement 0.076333 0.001800 NO
RMS Displacement 0.030147 0.001200 NO
Predicted change in Energy=-6.715537D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.013353 0.675070 -0.000000
2 6 0 -1.560490 0.675147 0.000002
3 1 0 -1.948577 0.161658 0.886251
4 1 0 -1.948435 1.699462 0.001608
5 1 0 -1.948584 0.164433 -0.887846
6 6 0 0.502340 -0.783536 -0.000039
7 1 0 1.597378 -0.807940 -0.000390
8 1 0 0.149103 -1.319992 0.887175
9 1 0 0.148543 -1.320164 -0.886930
10 6 0 0.502337 1.404478 -1.263216
11 1 0 0.148597 2.440882 -1.284456
12 1 0 1.597383 1.416961 -1.284266
13 1 0 0.149052 0.904437 -2.171437
14 6 0 0.502349 1.404398 1.263249
15 1 0 0.148671 0.904593 2.171450
16 1 0 1.597395 1.416439 1.284538
17 1 0 0.149018 2.440945 1.284308
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.547137 0.000000
3 H 2.189549 1.095317 0.000000
4 H 2.189503 1.095320 1.774101 0.000000
5 H 2.189552 1.095317 1.774099 1.774103 0.000000
6 C 1.547085 2.526465 2.772345 3.488779 2.773784
7 H 2.189469 3.488793 3.781541 4.342794 3.782451
8 H 2.189462 2.773150 2.568180 3.781666 3.123221
9 H 2.189478 2.772852 3.120558 3.782189 2.569430
10 C 1.547155 2.526440 3.488809 2.773640 2.772296
11 H 2.189555 2.772839 3.782192 2.569282 3.120527
12 H 2.189569 3.488809 4.342898 3.782340 3.781514
13 H 2.189549 2.773131 3.781696 3.123082 2.568129
14 C 1.547148 2.526441 2.773728 2.772208 3.488809
15 H 2.189549 2.772915 2.569462 3.120558 3.782275
16 H 2.189561 3.488808 3.782463 3.781391 4.342895
17 H 2.189550 2.773067 3.123060 2.567961 3.781625
6 7 8 9 10
6 C 0.000000
7 H 1.095310 0.000000
8 H 1.095313 1.774112 0.000000
9 H 1.095316 1.774105 1.774106 0.000000
10 C 2.526464 2.772839 3.488796 2.773163 0.000000
11 H 3.488802 3.781883 4.342829 3.781996 1.095316
12 H 2.773183 2.568759 3.782008 3.122317 1.095319
13 H 2.772911 3.121431 3.781957 2.568814 1.095317
14 C 2.526450 2.773141 2.772817 3.488794 2.526464
15 H 2.773126 3.122245 2.568685 3.781961 3.488824
16 H 2.772936 2.568833 3.121459 3.781989 2.773147
17 H 3.488791 3.781991 3.781847 4.342835 2.772900
11 12 13 14 15
11 H 0.000000
12 H 1.774090 0.000000
13 H 1.774091 1.774096 0.000000
14 C 2.773129 2.772921 3.488818 0.000000
15 H 3.781993 3.781965 4.342887 1.095318 0.000000
16 H 3.122216 2.568804 3.782011 1.095319 1.774091
17 H 2.568765 3.121519 3.781935 1.095316 1.774091
16 17
16 H 0.000000
17 H 1.774094 0.000000
Stoichiometry C5H12
Framework group C1[X(C5H12)]
Deg. of freedom 45
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 6 0 -0.000023 -0.000041 -0.000022
2 6 0 0.393035 0.894289 -1.199735
3 1 0 -0.492262 1.177190 -1.779334
4 1 0 0.883375 1.811354 -0.855812
5 1 0 1.083761 0.367290 -1.866735
6 6 0 -0.690922 -1.283665 -0.518134
7 1 0 -0.978159 -1.933269 0.315661
8 1 0 -1.594746 -1.035983 -1.085115
9 1 0 -0.019706 -1.847559 -1.174799
10 6 0 1.270398 -0.383301 0.795484
11 1 0 1.776972 0.511707 1.172392
12 1 0 1.015695 -1.017458 1.651459
13 1 0 1.974465 -0.932532 0.161170
14 6 0 -0.972507 0.772681 0.922388
15 1 0 -1.880780 1.054984 0.379188
16 1 0 -1.264967 0.157599 1.780214
17 1 0 -0.503534 1.686905 1.301829
---------------------------------------------------------------------
Rotational constants (GHZ): 4.3851738 4.3851479 4.3851044
Standard basis: 6-31G(d) (6D, 7F)
There are 99 symmetry adapted cartesian basis functions of A symmetry.
There are 99 symmetry adapted basis functions of A symmetry.
99 basis functions, 188 primitive gaussians, 99 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 197.2574660894 Hartrees.
NAtoms= 17 NActive= 17 NUniq= 17 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.
One-electron integrals computed using PRISM.
NBasis= 99 RedAO= T EigKep= 4.23D-03 NBF= 99
NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99
Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467350/Gau-125859.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.727737 0.318508 0.607412 -0.001675 Ang= 86.61 deg.
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.
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) = -197.772806343 A.U. after 10 cycles
NFock= 10 Conv=0.34D-08 -V/T= 2.0105
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000011026 0.000023383 -0.000019741
2 6 0.006411944 0.000004153 0.000005553
3 1 -0.001099411 -0.000308952 0.000541345
4 1 -0.001108704 0.000621804 -0.000005102
5 1 -0.001101877 -0.000316227 -0.000536386
6 6 -0.002138196 0.006035638 0.000001300
7 1 0.000958303 -0.000834535 -0.000000557
8 1 0.000074409 -0.001148327 0.000542496
9 1 0.000077857 -0.001146862 -0.000539825
10 6 -0.002132443 -0.003022361 0.005233979
11 1 0.000069301 0.001038406 -0.000712284
12 1 0.000956608 0.000414751 -0.000720032
13 1 0.000072910 0.000104360 -0.001258816
14 6 -0.002127933 -0.003021785 -0.005228456
15 1 0.000073045 0.000101572 0.001259259
16 1 0.000954049 0.000415504 0.000717947
17 1 0.000071163 0.001039479 0.000719320
-------------------------------------------------------------------
Cartesian Forces: Max 0.006411944 RMS 0.001896581
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.003111301 RMS 0.000896565
Search for a local minimum.
Step number 2 out of a maximum of 92
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= -6.74D-03 DEPred=-6.72D-03 R= 1.00D+00
TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 5.0454D-01 6.0306D-01
Trust test= 1.00D+00 RLast= 2.01D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.04739
Eigenvalues --- 0.04739 0.04740 0.05483 0.05483 0.05483
Eigenvalues --- 0.05483 0.05483 0.05483 0.05483 0.05483
Eigenvalues --- 0.14387 0.14387 0.15237 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28508
Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38118
RFO step: Lambda=-2.42774469D-04 EMin= 2.36824094D-03
Quartic linear search produced a step of 0.07424.
Iteration 1 RMS(Cart)= 0.00263942 RMS(Int)= 0.00002246
Iteration 2 RMS(Cart)= 0.00001505 RMS(Int)= 0.00001889
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001889
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.92366 -0.00310 0.00100 -0.01241 -0.01141 2.91225
R2 2.92357 -0.00308 0.00099 -0.01233 -0.01134 2.91223
R3 2.92370 -0.00311 0.00100 -0.01245 -0.01145 2.91225
R4 2.92369 -0.00310 0.00100 -0.01241 -0.01141 2.91228
R5 2.06985 0.00097 0.00355 0.00016 0.00371 2.07356
R6 2.06985 0.00097 0.00355 0.00017 0.00372 2.07358
R7 2.06985 0.00097 0.00355 0.00016 0.00372 2.07357
R8 2.06984 0.00098 0.00355 0.00018 0.00373 2.07356
R9 2.06984 0.00098 0.00355 0.00018 0.00373 2.07357
R10 2.06985 0.00097 0.00355 0.00017 0.00372 2.07357
R11 2.06985 0.00097 0.00355 0.00017 0.00372 2.07357
R12 2.06985 0.00098 0.00355 0.00017 0.00372 2.07358
R13 2.06985 0.00097 0.00355 0.00016 0.00371 2.07356
R14 2.06985 0.00097 0.00355 0.00017 0.00372 2.07357
R15 2.06985 0.00097 0.00355 0.00016 0.00371 2.07357
R16 2.06985 0.00097 0.00355 0.00017 0.00372 2.07357
A1 1.91068 -0.00000 0.00000 -0.00002 -0.00001 1.91067
A2 1.91059 0.00000 -0.00000 0.00006 0.00005 1.91064
A3 1.91060 0.00000 -0.00000 -0.00000 -0.00000 1.91059
A4 1.91067 0.00000 0.00000 0.00004 0.00005 1.91071
A5 1.91066 -0.00000 0.00000 -0.00006 -0.00005 1.91060
A6 1.91061 -0.00000 -0.00000 -0.00003 -0.00003 1.91058
A7 1.93295 0.00080 0.00166 0.00415 0.00578 1.93873
A8 1.93289 0.00081 0.00165 0.00428 0.00589 1.93878
A9 1.93296 0.00080 0.00166 0.00417 0.00579 1.93875
A10 1.88781 -0.00084 -0.00169 -0.00438 -0.00611 1.88170
A11 1.88781 -0.00084 -0.00169 -0.00440 -0.00613 1.88168
A12 1.88782 -0.00084 -0.00169 -0.00440 -0.00613 1.88169
A13 1.93291 0.00080 0.00165 0.00421 0.00582 1.93874
A14 1.93290 0.00080 0.00165 0.00422 0.00584 1.93874
A15 1.93292 0.00081 0.00165 0.00423 0.00585 1.93877
A16 1.88785 -0.00084 -0.00169 -0.00441 -0.00614 1.88171
A17 1.88783 -0.00084 -0.00169 -0.00443 -0.00615 1.88168
A18 1.88783 -0.00084 -0.00169 -0.00440 -0.00613 1.88170
A19 1.93294 0.00079 0.00166 0.00410 0.00572 1.93866
A20 1.93296 0.00080 0.00166 0.00420 0.00582 1.93878
A21 1.93293 0.00080 0.00166 0.00421 0.00583 1.93876
A22 1.88780 -0.00083 -0.00170 -0.00436 -0.00609 1.88171
A23 1.88780 -0.00083 -0.00169 -0.00436 -0.00609 1.88172
A24 1.88781 -0.00084 -0.00169 -0.00437 -0.00610 1.88171
A25 1.93294 0.00080 0.00166 0.00417 0.00579 1.93873
A26 1.93295 0.00080 0.00166 0.00418 0.00581 1.93876
A27 1.93294 0.00080 0.00166 0.00419 0.00581 1.93875
A28 1.88780 -0.00084 -0.00170 -0.00437 -0.00610 1.88170
A29 1.88780 -0.00084 -0.00169 -0.00438 -0.00610 1.88170
A30 1.88781 -0.00084 -0.00169 -0.00436 -0.00609 1.88171
D1 1.04567 -0.00000 0.00003 0.00144 0.00147 1.04715
D2 3.14005 0.00000 0.00003 0.00148 0.00151 3.14156
D3 -1.04875 0.00000 0.00003 0.00150 0.00153 -1.04722
D4 3.14011 0.00000 0.00003 0.00152 0.00155 -3.14152
D5 -1.04870 0.00001 0.00003 0.00156 0.00159 -1.04711
D6 1.04569 0.00001 0.00003 0.00158 0.00161 1.04730
D7 -1.04876 0.00000 0.00003 0.00152 0.00155 -1.04721
D8 1.04562 0.00000 0.00003 0.00156 0.00158 1.04720
D9 3.14000 0.00001 0.00003 0.00158 0.00161 -3.14157
D10 3.14125 0.00000 0.00000 0.00029 0.00030 3.14155
D11 -1.04753 0.00000 0.00000 0.00029 0.00029 -1.04724
D12 1.04685 0.00000 0.00000 0.00031 0.00031 1.04717
D13 1.04686 -0.00000 0.00000 0.00021 0.00021 1.04707
D14 3.14126 -0.00000 0.00000 0.00020 0.00020 3.14147
D15 -1.04754 -0.00000 0.00000 0.00023 0.00023 -1.04731
D16 -1.04754 0.00000 0.00000 0.00025 0.00025 -1.04729
D17 1.04686 0.00000 0.00000 0.00024 0.00024 1.04711
D18 3.14125 0.00000 0.00000 0.00026 0.00027 3.14152
D19 1.04687 0.00000 -0.00001 0.00022 0.00021 1.04708
D20 3.14127 -0.00000 -0.00001 0.00019 0.00018 3.14145
D21 -1.04751 0.00000 -0.00000 0.00023 0.00023 -1.04729
D22 3.14132 0.00000 -0.00000 0.00026 0.00026 3.14158
D23 -1.04747 0.00000 -0.00000 0.00023 0.00023 -1.04724
D24 1.04693 0.00000 -0.00000 0.00027 0.00027 1.04720
D25 -1.04744 -0.00000 0.00000 0.00020 0.00020 -1.04724
D26 1.04696 -0.00000 0.00000 0.00017 0.00017 1.04713
D27 3.14136 0.00000 0.00000 0.00021 0.00022 3.14158
D28 1.04703 -0.00000 0.00000 0.00022 0.00022 1.04725
D29 3.14143 -0.00000 0.00000 0.00021 0.00021 -3.14155
D30 -1.04736 -0.00000 0.00000 0.00022 0.00023 -1.04713
D31 -1.04741 0.00000 -0.00000 0.00027 0.00027 -1.04714
D32 1.04698 0.00000 -0.00000 0.00026 0.00026 1.04724
D33 3.14138 0.00000 -0.00000 0.00028 0.00028 -3.14152
D34 3.14134 0.00000 -0.00000 0.00027 0.00026 -3.14158
D35 -1.04745 0.00000 -0.00000 0.00026 0.00026 -1.04720
D36 1.04695 0.00000 -0.00000 0.00028 0.00027 1.04722
Item Value Threshold Converged?
Maximum Force 0.003111 0.000450 NO
RMS Force 0.000897 0.000300 NO
Maximum Displacement 0.011385 0.001800 NO
RMS Displacement 0.002643 0.001200 NO
Predicted change in Energy=-1.476645D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.013367 0.675093 -0.000047
2 6 0 -1.554465 0.675169 -0.000000
3 1 0 -1.949143 0.163169 0.886631
4 1 0 -1.949150 1.699018 0.000108
5 1 0 -1.949219 0.163340 -0.886697
6 6 0 0.500308 -0.777862 -0.000151
7 1 0 1.597156 -0.808713 -0.000233
8 1 0 0.149284 -1.320660 0.886524
9 1 0 0.149185 -1.320599 -0.886820
10 6 0 0.500345 1.401777 -1.258225
11 1 0 0.149184 2.441016 -1.284716
12 1 0 1.597200 1.417285 -1.284915
13 1 0 0.149309 0.905428 -2.171701
14 6 0 0.500353 1.401438 1.258340
15 1 0 0.149292 0.904812 2.171662
16 1 0 1.597204 1.416871 1.285048
17 1 0 0.149250 2.440688 1.285193
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.541098 0.000000
3 H 2.189861 1.097282 0.000000
4 H 2.189903 1.097289 1.773346 0.000000
5 H 2.189877 1.097283 1.773328 1.773338 0.000000
6 C 1.541084 2.516623 2.769789 3.483501 2.769839
7 H 2.189855 3.483479 3.782501 4.343386 3.782523
8 H 2.189862 2.769841 2.570047 3.782541 3.122545
9 H 2.189880 2.769831 3.122447 3.782557 2.570093
10 C 1.541098 2.516612 3.483468 2.769798 2.769860
11 H 2.189813 2.769681 3.782368 2.569890 3.122422
12 H 2.189900 3.483495 4.343382 3.782493 3.782598
13 H 2.189886 2.769865 3.782571 3.122510 2.570165
14 C 1.541111 2.516577 2.769748 2.769795 3.483457
15 H 2.189874 2.769772 2.569974 3.122478 3.782471
16 H 2.189896 3.483459 3.782470 3.782499 4.343378
17 H 2.189889 2.769734 3.122370 2.569980 3.782458
6 7 8 9 10
6 C 0.000000
7 H 1.097282 0.000000
8 H 1.097288 1.773348 0.000000
9 H 1.097284 1.773326 1.773344 0.000000
10 C 2.516660 2.769803 3.483513 2.769944 0.000000
11 H 3.483471 3.782493 4.343327 3.782601 1.097284
12 H 2.769922 2.570113 3.782586 3.122698 1.097289
13 H 2.769891 3.122469 3.782619 2.570236 1.097282
14 C 2.516574 2.769792 2.769714 3.483463 2.516565
15 H 2.769725 3.122436 2.569884 3.782428 3.483437
16 H 2.769796 2.570053 3.122398 3.782527 2.769759
17 H 3.483449 3.782507 3.782417 4.343377 2.769761
11 12 13 14 15
11 H 0.000000
12 H 1.773351 0.000000
13 H 1.773351 1.773352 0.000000
14 C 2.769688 2.769743 3.483452 0.000000
15 H 3.782390 3.782459 4.343363 1.097287 0.000000
16 H 3.122390 2.569964 3.782471 1.097285 1.773341
17 H 2.569909 3.122398 3.782478 1.097285 1.773342
16 17
16 H 0.000000
17 H 1.773350 0.000000
Stoichiometry C5H12
Framework group C1[X(C5H12)]
Deg. of freedom 45
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 6 0 -0.000015 -0.000002 -0.000048
2 6 0 0.223272 1.518651 -0.137230
3 1 0 -0.552691 2.081487 0.396742
4 1 0 1.196119 1.813502 0.275898
5 1 0 0.197915 1.827839 -1.189746
6 6 0 -1.373888 -0.372671 -0.590413
7 1 0 -1.560332 -1.450720 -0.506301
8 1 0 -2.183739 0.149985 -0.065996
9 1 0 -1.433221 -0.103633 -1.652549
10 6 0 1.107949 -0.753027 -0.761856
11 1 0 2.099511 -0.506286 -0.361913
12 1 0 0.974227 -1.839152 -0.681256
13 1 0 1.101436 -0.492174 -1.827662
14 6 0 0.042677 -0.392962 1.489509
15 1 0 -0.737149 0.129298 2.057976
16 1 0 -0.113708 -1.471436 1.617851
17 1 0 1.011667 -0.138648 1.937189
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4075686 4.4074853 4.4073742
Standard basis: 6-31G(d) (6D, 7F)
There are 99 symmetry adapted cartesian basis functions of A symmetry.
There are 99 symmetry adapted basis functions of A symmetry.
99 basis functions, 188 primitive gaussians, 99 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 197.6101591720 Hartrees.
NAtoms= 17 NActive= 17 NUniq= 17 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.
One-electron integrals computed using PRISM.
NBasis= 99 RedAO= T EigKep= 4.17D-03 NBF= 99
NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99
Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467350/Gau-125859.chk"
B after Tr= -0.000000 0.000000 -0.000000
Rot= 0.824372 -0.445345 -0.326948 0.123225 Ang= -68.95 deg.
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) = -197.772974461 A.U. after 7 cycles
NFock= 7 Conv=0.35D-08 -V/T= 2.0105
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000007191 0.000004828 0.000002092
2 6 0.000676465 -0.000005923 -0.000002330
3 1 -0.000125225 0.000097527 -0.000164640
4 1 -0.000113195 -0.000194573 0.000002954
5 1 -0.000121067 0.000096053 0.000164421
6 6 -0.000225202 0.000636232 0.000000003
7 1 -0.000134897 -0.000182549 0.000001347
8 1 0.000129525 -0.000081552 -0.000169028
9 1 0.000131952 -0.000080708 0.000166029
10 6 -0.000227159 -0.000320463 0.000553772
11 1 0.000132834 -0.000099467 -0.000161035
12 1 -0.000144676 0.000087081 -0.000154944
13 1 0.000128668 0.000185919 0.000008144
14 6 -0.000230181 -0.000318096 -0.000550078
15 1 0.000132788 0.000185293 -0.000010379
16 1 -0.000139172 0.000090036 0.000156040
17 1 0.000135733 -0.000099639 0.000157631
-------------------------------------------------------------------
Cartesian Forces: Max 0.000676465 RMS 0.000219363
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000316978 RMS 0.000131614
Search for a local minimum.
Step number 3 out of a maximum of 92
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3
DE= -1.68D-04 DEPred=-1.48D-04 R= 1.14D+00
TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 8.4853D-01 1.1862D-01
Trust test= 1.14D+00 RLast= 3.95D-02 DXMaxT set to 5.05D-01
ITU= 1 1 0
Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.04738
Eigenvalues --- 0.04739 0.04740 0.05421 0.05421 0.05421
Eigenvalues --- 0.05421 0.05422 0.05422 0.05422 0.05422
Eigenvalues --- 0.12766 0.14387 0.14387 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.28518
Eigenvalues --- 0.28519 0.28519 0.28859 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39423
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2
RFO step: Lambda=-8.48310608D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.16691 -0.16691
Iteration 1 RMS(Cart)= 0.00080328 RMS(Int)= 0.00000220
Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000200
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91225 -0.00032 -0.00190 0.00054 -0.00136 2.91089
R2 2.91223 -0.00031 -0.00189 0.00057 -0.00132 2.91090
R3 2.91225 -0.00031 -0.00191 0.00059 -0.00132 2.91093
R4 2.91228 -0.00030 -0.00190 0.00060 -0.00130 2.91097
R5 2.07356 -0.00013 0.00062 -0.00081 -0.00019 2.07337
R6 2.07358 -0.00014 0.00062 -0.00084 -0.00022 2.07336
R7 2.07357 -0.00013 0.00062 -0.00081 -0.00019 2.07337
R8 2.07356 -0.00013 0.00062 -0.00080 -0.00018 2.07338
R9 2.07357 -0.00014 0.00062 -0.00083 -0.00021 2.07337
R10 2.07357 -0.00014 0.00062 -0.00082 -0.00020 2.07336
R11 2.07357 -0.00013 0.00062 -0.00081 -0.00019 2.07338
R12 2.07358 -0.00014 0.00062 -0.00083 -0.00021 2.07337
R13 2.07356 -0.00013 0.00062 -0.00081 -0.00019 2.07337
R14 2.07357 -0.00013 0.00062 -0.00082 -0.00020 2.07337
R15 2.07357 -0.00013 0.00062 -0.00082 -0.00020 2.07337
R16 2.07357 -0.00013 0.00062 -0.00081 -0.00019 2.07337
A1 1.91067 0.00000 -0.00000 -0.00001 -0.00001 1.91066
A2 1.91064 -0.00000 0.00001 -0.00004 -0.00003 1.91061
A3 1.91059 0.00000 -0.00000 0.00003 0.00003 1.91062
A4 1.91071 -0.00000 0.00001 -0.00004 -0.00004 1.91068
A5 1.91060 -0.00000 -0.00001 0.00001 -0.00000 1.91060
A6 1.91058 0.00000 -0.00000 0.00006 0.00005 1.91063
A7 1.93873 0.00019 0.00096 0.00051 0.00147 1.94020
A8 1.93878 0.00017 0.00098 0.00035 0.00133 1.94011
A9 1.93875 0.00018 0.00097 0.00046 0.00142 1.94017
A10 1.88170 -0.00019 -0.00102 -0.00049 -0.00151 1.88019
A11 1.88168 -0.00019 -0.00102 -0.00045 -0.00148 1.88021
A12 1.88169 -0.00018 -0.00102 -0.00045 -0.00148 1.88021
A13 1.93874 0.00018 0.00097 0.00050 0.00147 1.94021
A14 1.93874 0.00018 0.00097 0.00043 0.00140 1.94015
A15 1.93877 0.00018 0.00098 0.00042 0.00140 1.94017
A16 1.88171 -0.00019 -0.00102 -0.00047 -0.00150 1.88021
A17 1.88168 -0.00019 -0.00103 -0.00048 -0.00151 1.88017
A18 1.88170 -0.00019 -0.00102 -0.00048 -0.00151 1.88019
A19 1.93866 0.00019 0.00095 0.00054 0.00149 1.94016
A20 1.93878 0.00018 0.00097 0.00043 0.00139 1.94017
A21 1.93876 0.00018 0.00097 0.00044 0.00141 1.94018
A22 1.88171 -0.00019 -0.00102 -0.00048 -0.00150 1.88020
A23 1.88172 -0.00019 -0.00102 -0.00051 -0.00153 1.88018
A24 1.88171 -0.00019 -0.00102 -0.00050 -0.00152 1.88020
A25 1.93873 0.00018 0.00097 0.00046 0.00142 1.94015
A26 1.93876 0.00018 0.00097 0.00045 0.00141 1.94017
A27 1.93875 0.00019 0.00097 0.00051 0.00147 1.94022
A28 1.88170 -0.00019 -0.00102 -0.00050 -0.00153 1.88017
A29 1.88170 -0.00019 -0.00102 -0.00048 -0.00150 1.88020
A30 1.88171 -0.00019 -0.00102 -0.00052 -0.00154 1.88018
D1 1.04715 0.00000 0.00025 -0.00035 -0.00010 1.04705
D2 3.14156 0.00000 0.00025 -0.00039 -0.00014 3.14142
D3 -1.04722 -0.00000 0.00026 -0.00043 -0.00017 -1.04739
D4 -3.14152 -0.00000 0.00026 -0.00043 -0.00017 3.14150
D5 -1.04711 -0.00000 0.00027 -0.00048 -0.00021 -1.04732
D6 1.04730 -0.00000 0.00027 -0.00051 -0.00024 1.04706
D7 -1.04721 0.00000 0.00026 -0.00037 -0.00011 -1.04731
D8 1.04720 0.00000 0.00026 -0.00041 -0.00015 1.04706
D9 -3.14157 -0.00000 0.00027 -0.00045 -0.00018 3.14143
D10 3.14155 -0.00000 0.00005 0.00048 0.00053 -3.14111
D11 -1.04724 0.00000 0.00005 0.00051 0.00056 -1.04669
D12 1.04717 -0.00000 0.00005 0.00047 0.00052 1.04769
D13 1.04707 0.00000 0.00003 0.00057 0.00060 1.04767
D14 3.14147 0.00000 0.00003 0.00059 0.00062 -3.14110
D15 -1.04731 0.00000 0.00004 0.00055 0.00059 -1.04672
D16 -1.04729 0.00000 0.00004 0.00051 0.00056 -1.04673
D17 1.04711 0.00000 0.00004 0.00054 0.00058 1.04769
D18 3.14152 -0.00000 0.00004 0.00050 0.00055 -3.14112
D19 1.04708 0.00000 0.00004 0.00030 0.00034 1.04742
D20 3.14145 0.00000 0.00003 0.00034 0.00037 -3.14136
D21 -1.04729 0.00000 0.00004 0.00029 0.00033 -1.04696
D22 3.14158 0.00000 0.00004 0.00024 0.00028 -3.14133
D23 -1.04724 0.00000 0.00004 0.00028 0.00032 -1.04692
D24 1.04720 -0.00000 0.00005 0.00023 0.00028 1.04748
D25 -1.04724 -0.00000 0.00003 0.00026 0.00029 -1.04694
D26 1.04713 0.00000 0.00003 0.00030 0.00033 1.04746
D27 3.14158 -0.00000 0.00004 0.00025 0.00029 -3.14132
D28 1.04725 0.00000 0.00004 -0.00019 -0.00016 1.04710
D29 -3.14155 -0.00000 0.00004 -0.00022 -0.00019 3.14145
D30 -1.04713 -0.00000 0.00004 -0.00024 -0.00020 -1.04733
D31 -1.04714 0.00000 0.00004 -0.00020 -0.00016 -1.04730
D32 1.04724 -0.00000 0.00004 -0.00024 -0.00019 1.04705
D33 -3.14152 -0.00000 0.00005 -0.00025 -0.00020 3.14146
D34 -3.14158 0.00000 0.00004 -0.00019 -0.00015 3.14145
D35 -1.04720 -0.00000 0.00004 -0.00022 -0.00018 -1.04738
D36 1.04722 -0.00000 0.00005 -0.00024 -0.00019 1.04703
Item Value Threshold Converged?
Maximum Force 0.000317 0.000450 YES
RMS Force 0.000132 0.000300 YES
Maximum Displacement 0.001976 0.001800 NO
RMS Displacement 0.000803 0.001200 YES
Predicted change in Energy=-4.241753D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.013371 0.675112 -0.000024
2 6 0 -1.553749 0.675107 0.000038
3 1 0 -1.949861 0.163338 0.886036
4 1 0 -1.949803 1.698306 0.000294
5 1 0 -1.949904 0.163739 -0.886172
6 6 0 0.500132 -0.777160 -0.000131
7 1 0 1.596840 -0.809570 0.000322
8 1 0 0.149452 -1.321345 0.885695
9 1 0 0.150231 -1.320961 -0.886499
10 6 0 0.500009 1.401414 -1.257701
11 1 0 0.149878 2.440859 -1.285496
12 1 0 1.596706 1.417432 -1.285946
13 1 0 0.149472 0.906271 -2.171903
14 6 0 0.500129 1.401163 1.257778
15 1 0 0.149771 0.905731 2.171893
16 1 0 1.596832 1.417245 1.285887
17 1 0 0.149964 2.440587 1.285929
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.540378 0.000000
3 H 2.190207 1.097180 0.000000
4 H 2.190135 1.097175 1.772192 0.000000
5 H 2.190187 1.097181 1.772208 1.772207 0.000000
6 C 1.540384 2.515455 2.769891 3.482831 2.770025
7 H 2.190220 3.482883 3.782873 4.343744 3.783198
8 H 2.190171 2.769675 2.571264 3.782736 3.122864
9 H 2.190185 2.770160 3.123365 3.783188 2.571944
10 C 1.540398 2.515423 3.482859 2.769887 2.769828
11 H 2.190194 2.769986 3.783062 2.571634 3.123111
12 H 2.190202 3.482839 4.343776 3.782992 3.782857
13 H 2.190209 2.769789 3.782874 3.122933 2.571349
14 C 1.540421 2.515449 2.769992 2.769788 3.482873
15 H 2.190211 2.769859 2.571581 3.122855 3.782981
16 H 2.190224 3.482863 3.783014 3.782904 4.343783
17 H 2.190263 2.770031 3.123306 2.571548 3.783055
6 7 8 9 10
6 C 0.000000
7 H 1.097186 0.000000
8 H 1.097179 1.772211 0.000000
9 H 1.097177 1.772187 1.772195 0.000000
10 C 2.515486 2.770218 3.482880 2.769740 0.000000
11 H 3.482885 3.783162 4.343760 3.782920 1.097183
12 H 2.769843 2.571774 3.783050 3.122602 1.097178
13 H 2.770108 3.123707 3.783012 2.571542 1.097182
14 C 2.515438 2.769714 2.770103 3.482860 2.515479
15 H 2.769940 3.122818 2.571803 3.783110 3.482885
16 H 2.769839 2.571261 3.123289 3.782814 2.770038
17 H 3.482882 3.782824 3.783162 4.343810 2.769922
11 12 13 14 15
11 H 0.000000
12 H 1.772206 0.000000
13 H 1.772196 1.772200 0.000000
14 C 2.769817 2.770068 3.482900 0.000000
15 H 3.782877 3.783135 4.343797 1.097183 0.000000
16 H 3.123055 2.571832 3.783155 1.097181 1.772185
17 H 2.571425 3.123211 3.782952 1.097182 1.772206
16 17
16 H 0.000000
17 H 1.772190 0.000000
Stoichiometry C5H12
Framework group C1[X(C5H12)]
Deg. of freedom 45
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 6 0 0.000007 0.000025 0.000001
2 6 0 0.556483 -0.069291 1.434676
3 1 0 -0.253702 -0.145972 2.170559
4 1 0 1.209378 -0.941450 1.564525
5 1 0 1.143102 0.826024 1.675702
6 6 0 -0.909307 1.235593 -0.138935
7 1 0 -1.322050 1.311731 -1.152672
8 1 0 -1.751928 1.188111 0.562162
9 1 0 -0.355440 2.160150 0.066548
10 6 0 1.167659 0.106805 -0.999006
11 1 0 1.834164 -0.761462 -0.923555
12 1 0 0.801672 0.158259 -2.032062
13 1 0 1.767943 1.005984 -0.812072
14 6 0 -0.814834 -1.273113 -0.296735
15 1 0 -1.655565 -1.376801 0.400568
16 1 0 -1.225201 -1.252631 -1.314078
17 1 0 -0.192415 -2.172058 -0.205627
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4097849 4.4096736 4.4096328
Standard basis: 6-31G(d) (6D, 7F)
There are 99 symmetry adapted cartesian basis functions of A symmetry.
There are 99 symmetry adapted basis functions of A symmetry.
99 basis functions, 188 primitive gaussians, 99 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 197.6546094107 Hartrees.
NAtoms= 17 NActive= 17 NUniq= 17 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.
One-electron integrals computed using PRISM.
NBasis= 99 RedAO= T EigKep= 4.16D-03 NBF= 99
NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99
Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467350/Gau-125859.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.680092 -0.673271 0.120138 0.264100 Ang= -94.30 deg.
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) = -197.772980072 A.U. after 7 cycles
NFock= 7 Conv=0.90D-09 -V/T= 2.0104
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000013581 0.000013918 0.000038958
2 6 -0.000012282 0.000002090 -0.000001038
3 1 0.000016807 0.000012794 -0.000025357
4 1 0.000009170 -0.000026434 -0.000003659
5 1 0.000013360 0.000013199 0.000026868
6 6 0.000002524 -0.000013978 -0.000005288
7 1 -0.000037368 0.000006919 -0.000000137
8 1 0.000011931 0.000019924 -0.000023951
9 1 0.000006951 0.000017490 0.000023682
10 6 -0.000002247 0.000002957 -0.000010665
11 1 0.000009139 -0.000033494 0.000003439
12 1 -0.000029341 0.000000279 0.000001797
13 1 0.000012474 0.000010414 0.000026964
14 6 0.000008435 0.000001780 0.000001558
15 1 0.000006670 0.000011251 -0.000035339
16 1 -0.000034393 -0.000002459 -0.000009547
17 1 0.000004587 -0.000036651 -0.000008284
-------------------------------------------------------------------
Cartesian Forces: Max 0.000038958 RMS 0.000017781
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000059337 RMS 0.000015788
Search for a local minimum.
Step number 4 out of a maximum of 92
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4
DE= -5.61D-06 DEPred=-4.24D-06 R= 1.32D+00
TightC=F SS= 1.41D+00 RLast= 7.97D-03 DXNew= 8.4853D-01 2.3919D-02
Trust test= 1.32D+00 RLast= 7.97D-03 DXMaxT set to 5.05D-01
ITU= 1 1 1 0
Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.04737
Eigenvalues --- 0.04739 0.04740 0.05406 0.05406 0.05406
Eigenvalues --- 0.05406 0.05407 0.05407 0.05407 0.05407
Eigenvalues --- 0.13234 0.14387 0.14391 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.28512
Eigenvalues --- 0.28519 0.28524 0.28906 0.36625 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37236
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2
RFO step: Lambda=-7.42060206D-08.
DidBck=T Rises=F RFO-DIIS coefs: 0.74028 0.31229 -0.05256
Iteration 1 RMS(Cart)= 0.00021387 RMS(Int)= 0.00000055
Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000055
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91089 -0.00003 -0.00025 0.00017 -0.00007 2.91082
R2 2.91090 -0.00003 -0.00025 0.00016 -0.00009 2.91081
R3 2.91093 -0.00003 -0.00026 0.00018 -0.00008 2.91085
R4 2.91097 -0.00006 -0.00026 0.00010 -0.00016 2.91082
R5 2.07337 -0.00003 0.00025 -0.00033 -0.00008 2.07329
R6 2.07336 -0.00003 0.00025 -0.00032 -0.00007 2.07329
R7 2.07337 -0.00003 0.00025 -0.00033 -0.00008 2.07329
R8 2.07338 -0.00004 0.00024 -0.00033 -0.00009 2.07329
R9 2.07337 -0.00003 0.00025 -0.00033 -0.00008 2.07329
R10 2.07336 -0.00003 0.00025 -0.00032 -0.00007 2.07329
R11 2.07338 -0.00003 0.00025 -0.00033 -0.00008 2.07329
R12 2.07337 -0.00003 0.00025 -0.00032 -0.00007 2.07329
R13 2.07337 -0.00003 0.00024 -0.00032 -0.00008 2.07330
R14 2.07337 -0.00004 0.00025 -0.00033 -0.00009 2.07329
R15 2.07337 -0.00003 0.00025 -0.00033 -0.00009 2.07329
R16 2.07337 -0.00004 0.00025 -0.00033 -0.00009 2.07329
A1 1.91066 -0.00000 0.00000 -0.00002 -0.00002 1.91064
A2 1.91061 0.00000 0.00001 -0.00002 -0.00001 1.91060
A3 1.91062 0.00000 -0.00001 0.00004 0.00003 1.91065
A4 1.91068 -0.00000 0.00001 -0.00005 -0.00003 1.91064
A5 1.91060 0.00000 -0.00000 0.00003 0.00003 1.91063
A6 1.91063 -0.00000 -0.00002 0.00002 0.00000 1.91064
A7 1.94020 -0.00001 -0.00008 0.00006 -0.00002 1.94018
A8 1.94011 0.00000 -0.00003 0.00007 0.00003 1.94014
A9 1.94017 -0.00000 -0.00007 0.00005 -0.00001 1.94016
A10 1.88019 0.00000 0.00007 -0.00005 0.00002 1.88021
A11 1.88021 0.00000 0.00006 -0.00007 -0.00001 1.88020
A12 1.88021 -0.00000 0.00006 -0.00007 -0.00001 1.88020
A13 1.94021 -0.00001 -0.00007 0.00005 -0.00003 1.94018
A14 1.94015 -0.00000 -0.00006 0.00006 0.00000 1.94015
A15 1.94017 -0.00000 -0.00005 0.00005 -0.00000 1.94016
A16 1.88021 0.00000 0.00007 -0.00007 0.00000 1.88021
A17 1.88017 0.00001 0.00007 -0.00005 0.00001 1.88019
A18 1.88019 0.00000 0.00007 -0.00005 0.00002 1.88021
A19 1.94016 -0.00000 -0.00009 0.00008 -0.00001 1.94015
A20 1.94017 -0.00000 -0.00006 0.00006 -0.00000 1.94017
A21 1.94018 -0.00000 -0.00006 0.00007 0.00001 1.94019
A22 1.88020 0.00000 0.00007 -0.00008 -0.00001 1.88020
A23 1.88018 0.00000 0.00008 -0.00006 0.00002 1.88020
A24 1.88020 0.00000 0.00007 -0.00008 -0.00001 1.88019
A25 1.94015 -0.00001 -0.00007 0.00003 -0.00004 1.94011
A26 1.94017 -0.00001 -0.00006 0.00005 -0.00002 1.94016
A27 1.94022 -0.00001 -0.00008 0.00003 -0.00004 1.94018
A28 1.88017 0.00001 0.00008 -0.00003 0.00005 1.88021
A29 1.88020 0.00001 0.00007 -0.00005 0.00002 1.88022
A30 1.88018 0.00001 0.00008 -0.00004 0.00004 1.88022
D1 1.04705 0.00000 0.00010 0.00012 0.00023 1.04728
D2 3.14142 0.00000 0.00012 0.00015 0.00026 -3.14150
D3 -1.04739 0.00000 0.00013 0.00014 0.00027 -1.04712
D4 3.14150 -0.00000 0.00013 0.00004 0.00017 -3.14152
D5 -1.04732 0.00000 0.00014 0.00007 0.00020 -1.04711
D6 1.04706 0.00000 0.00015 0.00006 0.00021 1.04727
D7 -1.04731 -0.00000 0.00011 0.00007 0.00018 -1.04713
D8 1.04706 0.00000 0.00012 0.00010 0.00022 1.04728
D9 3.14143 0.00000 0.00013 0.00009 0.00022 -3.14153
D10 -3.14111 -0.00000 -0.00012 -0.00015 -0.00027 -3.14138
D11 -1.04669 -0.00000 -0.00013 -0.00016 -0.00029 -1.04697
D12 1.04769 -0.00000 -0.00012 -0.00015 -0.00027 1.04742
D13 1.04767 -0.00000 -0.00015 -0.00008 -0.00023 1.04744
D14 -3.14110 -0.00000 -0.00015 -0.00009 -0.00024 -3.14134
D15 -1.04672 0.00000 -0.00014 -0.00008 -0.00022 -1.04694
D16 -1.04673 0.00000 -0.00013 -0.00010 -0.00023 -1.04696
D17 1.04769 -0.00000 -0.00014 -0.00011 -0.00024 1.04744
D18 -3.14112 0.00000 -0.00013 -0.00009 -0.00022 -3.14134
D19 1.04742 0.00000 -0.00008 -0.00027 -0.00035 1.04707
D20 -3.14136 0.00000 -0.00009 -0.00028 -0.00037 3.14146
D21 -1.04696 -0.00000 -0.00007 -0.00030 -0.00037 -1.04733
D22 -3.14133 -0.00000 -0.00006 -0.00034 -0.00040 3.14146
D23 -1.04692 -0.00000 -0.00007 -0.00034 -0.00041 -1.04734
D24 1.04748 -0.00000 -0.00006 -0.00036 -0.00042 1.04706
D25 -1.04694 -0.00000 -0.00007 -0.00032 -0.00038 -1.04732
D26 1.04746 -0.00000 -0.00008 -0.00032 -0.00040 1.04706
D27 -3.14132 -0.00000 -0.00006 -0.00034 -0.00041 3.14146
D28 1.04710 -0.00000 0.00005 0.00020 0.00025 1.04735
D29 3.14145 0.00000 0.00006 0.00022 0.00028 -3.14146
D30 -1.04733 0.00000 0.00006 0.00022 0.00029 -1.04704
D31 -1.04730 -0.00000 0.00006 0.00019 0.00024 -1.04706
D32 1.04705 0.00000 0.00006 0.00020 0.00026 1.04731
D33 3.14146 0.00000 0.00007 0.00021 0.00027 -3.14145
D34 3.14145 0.00000 0.00005 0.00021 0.00026 -3.14147
D35 -1.04738 0.00000 0.00006 0.00023 0.00029 -1.04709
D36 1.04703 0.00000 0.00006 0.00023 0.00030 1.04733
Item Value Threshold Converged?
Maximum Force 0.000059 0.000450 YES
RMS Force 0.000016 0.000300 YES
Maximum Displacement 0.000702 0.001800 YES
RMS Displacement 0.000214 0.001200 YES
Predicted change in Energy=-3.602153D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5404 -DE/DX = 0.0 !
! R2 R(1,6) 1.5404 -DE/DX = 0.0 !
! R3 R(1,10) 1.5404 -DE/DX = 0.0 !
! R4 R(1,14) 1.5404 -DE/DX = -0.0001 !
! R5 R(2,3) 1.0972 -DE/DX = 0.0 !
! R6 R(2,4) 1.0972 -DE/DX = 0.0 !
! R7 R(2,5) 1.0972 -DE/DX = 0.0 !
! R8 R(6,7) 1.0972 -DE/DX = 0.0 !
! R9 R(6,8) 1.0972 -DE/DX = 0.0 !
! R10 R(6,9) 1.0972 -DE/DX = 0.0 !
! R11 R(10,11) 1.0972 -DE/DX = 0.0 !
! R12 R(10,12) 1.0972 -DE/DX = 0.0 !
! R13 R(10,13) 1.0972 -DE/DX = 0.0 !
! R14 R(14,15) 1.0972 -DE/DX = 0.0 !
! R15 R(14,16) 1.0972 -DE/DX = 0.0 !
! R16 R(14,17) 1.0972 -DE/DX = 0.0 !
! A1 A(2,1,6) 109.4727 -DE/DX = 0.0 !
! A2 A(2,1,10) 109.4699 -DE/DX = 0.0 !
! A3 A(2,1,14) 109.4704 -DE/DX = 0.0 !
! A4 A(6,1,10) 109.4737 -DE/DX = 0.0 !
! A5 A(6,1,14) 109.4694 -DE/DX = 0.0 !
! A6 A(10,1,14) 109.4713 -DE/DX = 0.0 !
! A7 A(1,2,3) 111.1654 -DE/DX = 0.0 !
! A8 A(1,2,4) 111.1599 -DE/DX = 0.0 !
! A9 A(1,2,5) 111.1638 -DE/DX = 0.0 !
! A10 A(3,2,4) 107.7269 -DE/DX = 0.0 !
! A11 A(3,2,5) 107.728 -DE/DX = 0.0 !
! A12 A(4,2,5) 107.7282 -DE/DX = 0.0 !
! A13 A(1,6,7) 111.1656 -DE/DX = 0.0 !
! A14 A(1,6,8) 111.1622 -DE/DX = 0.0 !
! A15 A(1,6,9) 111.1634 -DE/DX = 0.0 !
! A16 A(7,6,8) 107.7279 -DE/DX = 0.0 !
! A17 A(7,6,9) 107.7259 -DE/DX = 0.0 !
! A18 A(8,6,9) 107.7271 -DE/DX = 0.0 !
! A19 A(1,10,11) 111.1628 -DE/DX = 0.0 !
! A20 A(1,10,12) 111.1637 -DE/DX = 0.0 !
! A21 A(1,10,13) 111.164 -DE/DX = 0.0 !
! A22 A(11,10,12) 107.7278 -DE/DX = 0.0 !
! A23 A(11,10,13) 107.7266 -DE/DX = 0.0 !
! A24 A(12,10,13) 107.7273 -DE/DX = 0.0 !
! A25 A(1,14,15) 111.1625 -DE/DX = 0.0 !
! A26 A(1,14,16) 111.1636 -DE/DX = 0.0 !
! A27 A(1,14,17) 111.1666 -DE/DX = 0.0 !
! A28 A(15,14,16) 107.7257 -DE/DX = 0.0 !
! A29 A(15,14,17) 107.7275 -DE/DX = 0.0 !
! A30 A(16,14,17) 107.7261 -DE/DX = 0.0 !
! D1 D(6,1,2,3) 59.9915 -DE/DX = 0.0 !
! D2 D(6,1,2,4) -180.01 -DE/DX = 0.0 !
! D3 D(6,1,2,5) -60.0109 -DE/DX = 0.0 !
! D4 D(10,1,2,3) -180.0054 -DE/DX = 0.0 !
! D5 D(10,1,2,4) -60.0068 -DE/DX = 0.0 !
! D6 D(10,1,2,5) 59.9922 -DE/DX = 0.0 !
! D7 D(14,1,2,3) -60.0067 -DE/DX = 0.0 !
! D8 D(14,1,2,4) 59.9919 -DE/DX = 0.0 !
! D9 D(14,1,2,5) -180.0091 -DE/DX = 0.0 !
! D10 D(2,1,6,7) -179.9721 -DE/DX = 0.0 !
! D11 D(2,1,6,8) -59.9707 -DE/DX = 0.0 !
! D12 D(2,1,6,9) 60.0282 -DE/DX = 0.0 !
! D13 D(10,1,6,7) 60.0271 -DE/DX = 0.0 !
! D14 D(10,1,6,8) -179.9715 -DE/DX = 0.0 !
! D15 D(10,1,6,9) -59.9726 -DE/DX = 0.0 !
! D16 D(14,1,6,7) -59.9733 -DE/DX = 0.0 !
! D17 D(14,1,6,8) 60.0281 -DE/DX = 0.0 !
! D18 D(14,1,6,9) -179.9731 -DE/DX = 0.0 !
! D19 D(2,1,10,11) 60.0128 -DE/DX = 0.0 !
! D20 D(2,1,10,12) 180.0132 -DE/DX = 0.0 !
! D21 D(2,1,10,13) -59.9863 -DE/DX = 0.0 !
! D22 D(6,1,10,11) 180.0153 -DE/DX = 0.0 !
! D23 D(6,1,10,12) -59.9843 -DE/DX = 0.0 !
! D24 D(6,1,10,13) 60.0163 -DE/DX = 0.0 !
! D25 D(14,1,10,11) -59.9854 -DE/DX = 0.0 !
! D26 D(14,1,10,12) 60.015 -DE/DX = 0.0 !
! D27 D(14,1,10,13) 180.0156 -DE/DX = 0.0 !
! D28 D(2,1,14,15) 59.9942 -DE/DX = 0.0 !
! D29 D(2,1,14,16) -180.0084 -DE/DX = 0.0 !
! D30 D(2,1,14,17) -60.0075 -DE/DX = 0.0 !
! D31 D(6,1,14,15) -60.006 -DE/DX = 0.0 !
! D32 D(6,1,14,16) 59.9915 -DE/DX = 0.0 !
! D33 D(6,1,14,17) -180.0077 -DE/DX = 0.0 !
! D34 D(10,1,14,15) -180.0079 -DE/DX = 0.0 !
! D35 D(10,1,14,16) -60.0104 -DE/DX = 0.0 !
! D36 D(10,1,14,17) 59.9904 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.013371 0.675112 -0.000024
2 6 0 -1.553749 0.675107 0.000038
3 1 0 -1.949861 0.163338 0.886036
4 1 0 -1.949803 1.698306 0.000294
5 1 0 -1.949904 0.163739 -0.886172
6 6 0 0.500132 -0.777160 -0.000131
7 1 0 1.596840 -0.809570 0.000322
8 1 0 0.149452 -1.321345 0.885695
9 1 0 0.150231 -1.320961 -0.886499
10 6 0 0.500009 1.401414 -1.257701
11 1 0 0.149878 2.440859 -1.285496
12 1 0 1.596706 1.417432 -1.285946
13 1 0 0.149472 0.906271 -2.171903
14 6 0 0.500129 1.401163 1.257778
15 1 0 0.149771 0.905731 2.171893
16 1 0 1.596832 1.417245 1.285887
17 1 0 0.149964 2.440587 1.285929
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.540378 0.000000
3 H 2.190207 1.097180 0.000000
4 H 2.190135 1.097175 1.772192 0.000000
5 H 2.190187 1.097181 1.772208 1.772207 0.000000
6 C 1.540384 2.515455 2.769891 3.482831 2.770025
7 H 2.190220 3.482883 3.782873 4.343744 3.783198
8 H 2.190171 2.769675 2.571264 3.782736 3.122864
9 H 2.190185 2.770160 3.123365 3.783188 2.571944
10 C 1.540398 2.515423 3.482859 2.769887 2.769828
11 H 2.190194 2.769986 3.783062 2.571634 3.123111
12 H 2.190202 3.482839 4.343776 3.782992 3.782857
13 H 2.190209 2.769789 3.782874 3.122933 2.571349
14 C 1.540421 2.515449 2.769992 2.769788 3.482873
15 H 2.190211 2.769859 2.571581 3.122855 3.782981
16 H 2.190224 3.482863 3.783014 3.782904 4.343783
17 H 2.190263 2.770031 3.123306 2.571548 3.783055
6 7 8 9 10
6 C 0.000000
7 H 1.097186 0.000000
8 H 1.097179 1.772211 0.000000
9 H 1.097177 1.772187 1.772195 0.000000
10 C 2.515486 2.770218 3.482880 2.769740 0.000000
11 H 3.482885 3.783162 4.343760 3.782920 1.097183
12 H 2.769843 2.571774 3.783050 3.122602 1.097178
13 H 2.770108 3.123707 3.783012 2.571542 1.097182
14 C 2.515438 2.769714 2.770103 3.482860 2.515479
15 H 2.769940 3.122818 2.571803 3.783110 3.482885
16 H 2.769839 2.571261 3.123289 3.782814 2.770038
17 H 3.482882 3.782824 3.783162 4.343810 2.769922
11 12 13 14 15
11 H 0.000000
12 H 1.772206 0.000000
13 H 1.772196 1.772200 0.000000
14 C 2.769817 2.770068 3.482900 0.000000
15 H 3.782877 3.783135 4.343797 1.097183 0.000000
16 H 3.123055 2.571832 3.783155 1.097181 1.772185
17 H 2.571425 3.123211 3.782952 1.097182 1.772206
16 17
16 H 0.000000
17 H 1.772190 0.000000
Stoichiometry C5H12
Framework group C1[X(C5H12)]
Deg. of freedom 45
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 6 0 0.000007 0.000025 0.000001
2 6 0 0.556483 -0.069291 1.434676
3 1 0 -0.253702 -0.145972 2.170559
4 1 0 1.209378 -0.941450 1.564525
5 1 0 1.143102 0.826024 1.675702
6 6 0 -0.909307 1.235593 -0.138935
7 1 0 -1.322050 1.311731 -1.152672
8 1 0 -1.751928 1.188111 0.562162
9 1 0 -0.355440 2.160150 0.066548
10 6 0 1.167659 0.106805 -0.999006
11 1 0 1.834164 -0.761462 -0.923555
12 1 0 0.801672 0.158259 -2.032062
13 1 0 1.767943 1.005984 -0.812072
14 6 0 -0.814834 -1.273113 -0.296735
15 1 0 -1.655565 -1.376801 0.400568
16 1 0 -1.225201 -1.252631 -1.314078
17 1 0 -0.192415 -2.172058 -0.205627
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4097849 4.4096736 4.4096328
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -10.19239 -10.16767 -10.16767 -10.16767 -10.16765
Alpha occ. eigenvalues -- -0.81213 -0.67743 -0.67742 -0.67742 -0.52747
Alpha occ. eigenvalues -- -0.44116 -0.44116 -0.44115 -0.39451 -0.39451
Alpha occ. eigenvalues -- -0.35854 -0.35854 -0.35853 -0.31474 -0.31474
Alpha occ. eigenvalues -- -0.31473
Alpha virt. eigenvalues -- 0.07582 0.13963 0.13963 0.13963 0.16456
Alpha virt. eigenvalues -- 0.16456 0.16457 0.17947 0.17948 0.21853
Alpha virt. eigenvalues -- 0.22623 0.22623 0.22623 0.25178 0.25179
Alpha virt. eigenvalues -- 0.25180 0.51383 0.51383 0.51384 0.51601
Alpha virt. eigenvalues -- 0.51602 0.62107 0.65800 0.65801 0.65801
Alpha virt. eigenvalues -- 0.74498 0.74498 0.74499 0.87031 0.87031
Alpha virt. eigenvalues -- 0.87031 0.90497 0.90499 0.90500 0.90968
Alpha virt. eigenvalues -- 0.92853 0.92853 0.92853 0.95318 0.95318
Alpha virt. eigenvalues -- 0.95416 0.99244 0.99244 0.99244 1.40597
Alpha virt. eigenvalues -- 1.40597 1.48690 1.48693 1.48694 1.70061
Alpha virt. eigenvalues -- 1.73279 1.73279 1.73280 1.86827 1.86830
Alpha virt. eigenvalues -- 1.86832 2.08701 2.08702 2.10935 2.10936
Alpha virt. eigenvalues -- 2.10937 2.24329 2.24899 2.24899 2.24900
Alpha virt. eigenvalues -- 2.26998 2.26998 2.26999 2.58926 2.58928
Alpha virt. eigenvalues -- 2.71308 2.71309 2.71310 4.16059 4.31177
Alpha virt. eigenvalues -- 4.31178 4.31179 4.66433
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.674694 0.393113 -0.029221 -0.029229 -0.029225 0.393111
2 C 0.393113 5.140766 0.366663 0.366666 0.366663 -0.062195
3 H -0.029221 0.366663 0.584404 -0.030914 -0.030914 -0.004865
4 H -0.029229 0.366666 -0.030914 0.584408 -0.030913 0.005762
5 H -0.029225 0.366663 -0.030914 -0.030913 0.584407 -0.004859
6 C 0.393111 -0.062195 -0.004865 0.005762 -0.004859 5.140755
7 H -0.029220 0.005761 -0.000057 -0.000197 -0.000057 0.366662
8 H -0.029226 -0.004868 0.004099 -0.000057 -0.000160 0.366666
9 H -0.029226 -0.004857 -0.000161 -0.000057 0.004093 0.366662
10 C 0.393111 -0.062199 0.005761 -0.004861 -0.004865 -0.062186
11 H -0.029224 -0.004860 -0.000057 0.004095 -0.000161 0.005761
12 H -0.029226 0.005761 -0.000197 -0.000057 -0.000057 -0.004862
13 H -0.029219 -0.004866 -0.000057 -0.000161 0.004098 -0.004861
14 C 0.393099 -0.062195 -0.004861 -0.004864 0.005761 -0.062196
15 H -0.029228 -0.004863 0.004095 -0.000160 -0.000057 -0.004859
16 H -0.029221 0.005761 -0.000057 -0.000057 -0.000197 -0.004865
17 H -0.029218 -0.004860 -0.000160 0.004096 -0.000057 0.005760
7 8 9 10 11 12
1 C -0.029220 -0.029226 -0.029226 0.393111 -0.029224 -0.029226
2 C 0.005761 -0.004868 -0.004857 -0.062199 -0.004860 0.005761
3 H -0.000057 0.004099 -0.000161 0.005761 -0.000057 -0.000197
4 H -0.000197 -0.000057 -0.000057 -0.004861 0.004095 -0.000057
5 H -0.000057 -0.000160 0.004093 -0.004865 -0.000161 -0.000057
6 C 0.366662 0.366666 0.366662 -0.062186 0.005761 -0.004862
7 H 0.584405 -0.030914 -0.030916 -0.004858 -0.000057 0.004094
8 H -0.030914 0.584406 -0.030915 0.005761 -0.000197 -0.000057
9 H -0.030916 -0.030915 0.584412 -0.004866 -0.000057 -0.000160
10 C -0.004858 0.005761 -0.004866 5.140773 0.366663 0.366663
11 H -0.000057 -0.000197 -0.000057 0.366663 0.584406 -0.030914
12 H 0.004094 -0.000057 -0.000160 0.366663 -0.030914 0.584403
13 H -0.000161 -0.000057 0.004096 0.366661 -0.030915 -0.030913
14 C -0.004868 -0.004858 0.005761 -0.062190 -0.004865 -0.004859
15 H -0.000160 0.004093 -0.000057 0.005761 -0.000057 -0.000057
16 H 0.004098 -0.000161 -0.000057 -0.004859 -0.000160 0.004093
17 H -0.000057 -0.000057 -0.000197 -0.004864 0.004097 -0.000160
13 14 15 16 17
1 C -0.029219 0.393099 -0.029228 -0.029221 -0.029218
2 C -0.004866 -0.062195 -0.004863 0.005761 -0.004860
3 H -0.000057 -0.004861 0.004095 -0.000057 -0.000160
4 H -0.000161 -0.004864 -0.000160 -0.000057 0.004096
5 H 0.004098 0.005761 -0.000057 -0.000197 -0.000057
6 C -0.004861 -0.062196 -0.004859 -0.004865 0.005760
7 H -0.000161 -0.004868 -0.000160 0.004098 -0.000057
8 H -0.000057 -0.004858 0.004093 -0.000161 -0.000057
9 H 0.004096 0.005761 -0.000057 -0.000057 -0.000197
10 C 0.366661 -0.062190 0.005761 -0.004859 -0.004864
11 H -0.030915 -0.004865 -0.000057 -0.000160 0.004097
12 H -0.030913 -0.004859 -0.000057 0.004093 -0.000160
13 H 0.584402 0.005761 -0.000197 -0.000057 -0.000057
14 C 0.005761 5.140771 0.366664 0.366663 0.366663
15 H -0.000197 0.366664 0.584417 -0.030917 -0.030915
16 H -0.000057 0.366663 -0.030917 0.584411 -0.030915
17 H -0.000057 0.366663 -0.030915 -0.030915 0.584406
Mulliken charges:
1
1 C 0.103555
2 C -0.435389
3 H 0.136500
4 H 0.136503
5 H 0.136501
6 C -0.435390
7 H 0.136501
8 H 0.136502
9 H 0.136501
10 C -0.435405
11 H 0.136504
12 H 0.136507
13 H 0.136503
14 C -0.435386
15 H 0.136498
16 H 0.136498
17 H 0.136498
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.103555
2 C -0.025886
6 C -0.025886
10 C -0.025892
14 C -0.025892
Electronic spatial extent (au): <R**2>= 487.1049
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= -35.0504 YY= -35.0504 ZZ= -35.0505
XY= -0.0000 XZ= -0.0001 YZ= -0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.0000 YY= 0.0000 ZZ= -0.0000
XY= -0.0000 XZ= -0.0001 YZ= -0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.4175 YYY= 0.1556 ZZZ= -1.7084 XYY= 2.3882
XXY= -0.2658 XXZ= 1.0899 XZZ= -1.9706 YZZ= 0.1104
YYZ= 0.6181 XYZ= 0.2941
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -226.4278 YYYY= -225.0735 ZZZZ= -224.8690 XXXY= -0.0577
XXXZ= -0.7690 YYYX= -0.0238 YYYZ= 0.2484 ZZZX= 0.3582
ZZZY= -0.2009 XXYY= -74.5241 XXZZ= -74.7249 YYZZ= -76.0672
XXYZ= -0.0475 YYXZ= 0.4105 ZZXY= 0.0816
N-N= 1.976546094107D+02 E-N=-8.514485565755D+02 KE= 1.957279997034D+02
1\1\GINC-SHAS0558\FOpt\RB3LYP\6-31G(d)\C5H12\YANFEI@COLOSTATE.EDU\03-J
un-2019\0\\#b3lyp/6-31g(d) opt freq=noraman\\step 2 (attempt 1) cycle
1\\0,1\C,-0.0133713791,0.6751122683,-0.000023507\C,-1.5537491215,0.675
1074395,0.0000384945\H,-1.9498609394,0.1633382912,0.8860358335\H,-1.94
98025122,1.6983056116,0.0002936737\H,-1.9499036686,0.1637391689,-0.886
1722808\C,0.5001324908,-0.7771603915,-0.0001309425\H,1.5968395929,-0.8
095701889,0.000321582\H,0.1494516443,-1.3213447,0.8856952144\H,0.15023
07848,-1.3209605594,-0.8864991578\C,0.5000090843,1.4014141289,-1.25770
12244\H,0.1498782861,2.4408592762,-1.2854957244\H,1.5967061286,1.41743
17826,-1.2859456712\H,0.1494716836,0.9062711434,-2.1719034122\C,0.5001
289835,1.4011631853,1.2577782061\H,0.1497706086,0.9057313261,2.1718931
838\H,1.5968323569,1.4172448733,1.2858867145\H,0.1499639263,2.44058672
45,1.2859288734\\Version=ES64L-G16RevB.01\State=1-A\HF=-197.7729801\RM
SD=9.039e-10\RMSF=1.778e-05\Dipole=-0.000004,-0.0000024,-0.0000103\Qua
drupole=-0.0000551,0.0000354,0.0000197,-0.0000009,-0.0000195,0.0000044
\PG=C01 [X(C5H12)]\\@
MARY HAD A LITTLE LAMB
HIS FEET WERE BLACK AS SOOT,
AND EVERYWHERE THAT MARY WENT
HIS SOOTY FOOT HE PUT.
-- NONAME
Job cpu time: 0 days 0 hours 6 minutes 43.6 seconds.
Elapsed time: 0 days 0 hours 0 minutes 18.7 seconds.
File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16
Normal termination of Gaussian 16 at Mon Jun 3 14:28:09 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/2467350/Gau-125859.chk"
--------------------------
step 2 (attempt 1) cycle 1
--------------------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file. (old form).
C,0,-0.0133713791,0.6751122683,-0.000023507
C,0,-1.5537491215,0.6751074395,0.0000384945
H,0,-1.9498609394,0.1633382912,0.8860358335
H,0,-1.9498025122,1.6983056116,0.0002936737
H,0,-1.9499036686,0.1637391689,-0.8861722808
C,0,0.5001324908,-0.7771603915,-0.0001309425
H,0,1.5968395929,-0.8095701889,0.000321582
H,0,0.1494516443,-1.3213447,0.8856952144
H,0,0.1502307848,-1.3209605594,-0.8864991578
C,0,0.5000090843,1.4014141289,-1.2577012244
H,0,0.1498782861,2.4408592762,-1.2854957244
H,0,1.5967061286,1.4174317826,-1.2859456712
H,0,0.1494716836,0.9062711434,-2.1719034122
C,0,0.5001289835,1.4011631853,1.2577782061
H,0,0.1497706086,0.9057313261,2.1718931838
H,0,1.5968323569,1.4172448733,1.2858867145
H,0,0.1499639263,2.4405867245,1.2859288734
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5404 calculate D2E/DX2 analytically !
! R2 R(1,6) 1.5404 calculate D2E/DX2 analytically !
! R3 R(1,10) 1.5404 calculate D2E/DX2 analytically !
! R4 R(1,14) 1.5404 calculate D2E/DX2 analytically !
! R5 R(2,3) 1.0972 calculate D2E/DX2 analytically !
! R6 R(2,4) 1.0972 calculate D2E/DX2 analytically !
! R7 R(2,5) 1.0972 calculate D2E/DX2 analytically !
! R8 R(6,7) 1.0972 calculate D2E/DX2 analytically !
! R9 R(6,8) 1.0972 calculate D2E/DX2 analytically !
! R10 R(6,9) 1.0972 calculate D2E/DX2 analytically !
! R11 R(10,11) 1.0972 calculate D2E/DX2 analytically !
! R12 R(10,12) 1.0972 calculate D2E/DX2 analytically !
! R13 R(10,13) 1.0972 calculate D2E/DX2 analytically !
! R14 R(14,15) 1.0972 calculate D2E/DX2 analytically !
! R15 R(14,16) 1.0972 calculate D2E/DX2 analytically !
! R16 R(14,17) 1.0972 calculate D2E/DX2 analytically !
! A1 A(2,1,6) 109.4727 calculate D2E/DX2 analytically !
! A2 A(2,1,10) 109.4699 calculate D2E/DX2 analytically !
! A3 A(2,1,14) 109.4704 calculate D2E/DX2 analytically !
! A4 A(6,1,10) 109.4737 calculate D2E/DX2 analytically !
! A5 A(6,1,14) 109.4694 calculate D2E/DX2 analytically !
! A6 A(10,1,14) 109.4713 calculate D2E/DX2 analytically !
! A7 A(1,2,3) 111.1654 calculate D2E/DX2 analytically !
! A8 A(1,2,4) 111.1599 calculate D2E/DX2 analytically !
! A9 A(1,2,5) 111.1638 calculate D2E/DX2 analytically !
! A10 A(3,2,4) 107.7269 calculate D2E/DX2 analytically !
! A11 A(3,2,5) 107.728 calculate D2E/DX2 analytically !
! A12 A(4,2,5) 107.7282 calculate D2E/DX2 analytically !
! A13 A(1,6,7) 111.1656 calculate D2E/DX2 analytically !
! A14 A(1,6,8) 111.1622 calculate D2E/DX2 analytically !
! A15 A(1,6,9) 111.1634 calculate D2E/DX2 analytically !
! A16 A(7,6,8) 107.7279 calculate D2E/DX2 analytically !
! A17 A(7,6,9) 107.7259 calculate D2E/DX2 analytically !
! A18 A(8,6,9) 107.7271 calculate D2E/DX2 analytically !
! A19 A(1,10,11) 111.1628 calculate D2E/DX2 analytically !
! A20 A(1,10,12) 111.1637 calculate D2E/DX2 analytically !
! A21 A(1,10,13) 111.164 calculate D2E/DX2 analytically !
! A22 A(11,10,12) 107.7278 calculate D2E/DX2 analytically !
! A23 A(11,10,13) 107.7266 calculate D2E/DX2 analytically !
! A24 A(12,10,13) 107.7273 calculate D2E/DX2 analytically !
! A25 A(1,14,15) 111.1625 calculate D2E/DX2 analytically !
! A26 A(1,14,16) 111.1636 calculate D2E/DX2 analytically !
! A27 A(1,14,17) 111.1666 calculate D2E/DX2 analytically !
! A28 A(15,14,16) 107.7257 calculate D2E/DX2 analytically !
! A29 A(15,14,17) 107.7275 calculate D2E/DX2 analytically !
! A30 A(16,14,17) 107.7261 calculate D2E/DX2 analytically !
! D1 D(6,1,2,3) 59.9915 calculate D2E/DX2 analytically !
! D2 D(6,1,2,4) 179.99 calculate D2E/DX2 analytically !
! D3 D(6,1,2,5) -60.0109 calculate D2E/DX2 analytically !
! D4 D(10,1,2,3) 179.9946 calculate D2E/DX2 analytically !
! D5 D(10,1,2,4) -60.0068 calculate D2E/DX2 analytically !
! D6 D(10,1,2,5) 59.9922 calculate D2E/DX2 analytically !
! D7 D(14,1,2,3) -60.0067 calculate D2E/DX2 analytically !
! D8 D(14,1,2,4) 59.9919 calculate D2E/DX2 analytically !
! D9 D(14,1,2,5) 179.9909 calculate D2E/DX2 analytically !
! D10 D(2,1,6,7) -179.9721 calculate D2E/DX2 analytically !
! D11 D(2,1,6,8) -59.9707 calculate D2E/DX2 analytically !
! D12 D(2,1,6,9) 60.0282 calculate D2E/DX2 analytically !
! D13 D(10,1,6,7) 60.0271 calculate D2E/DX2 analytically !
! D14 D(10,1,6,8) -179.9715 calculate D2E/DX2 analytically !
! D15 D(10,1,6,9) -59.9726 calculate D2E/DX2 analytically !
! D16 D(14,1,6,7) -59.9733 calculate D2E/DX2 analytically !
! D17 D(14,1,6,8) 60.0281 calculate D2E/DX2 analytically !
! D18 D(14,1,6,9) -179.9731 calculate D2E/DX2 analytically !
! D19 D(2,1,10,11) 60.0128 calculate D2E/DX2 analytically !
! D20 D(2,1,10,12) -179.9868 calculate D2E/DX2 analytically !
! D21 D(2,1,10,13) -59.9863 calculate D2E/DX2 analytically !
! D22 D(6,1,10,11) -179.9847 calculate D2E/DX2 analytically !
! D23 D(6,1,10,12) -59.9843 calculate D2E/DX2 analytically !
! D24 D(6,1,10,13) 60.0163 calculate D2E/DX2 analytically !
! D25 D(14,1,10,11) -59.9854 calculate D2E/DX2 analytically !
! D26 D(14,1,10,12) 60.015 calculate D2E/DX2 analytically !
! D27 D(14,1,10,13) -179.9844 calculate D2E/DX2 analytically !
! D28 D(2,1,14,15) 59.9942 calculate D2E/DX2 analytically !
! D29 D(2,1,14,16) 179.9916 calculate D2E/DX2 analytically !
! D30 D(2,1,14,17) -60.0075 calculate D2E/DX2 analytically !
! D31 D(6,1,14,15) -60.006 calculate D2E/DX2 analytically !
! D32 D(6,1,14,16) 59.9915 calculate D2E/DX2 analytically !
! D33 D(6,1,14,17) 179.9923 calculate D2E/DX2 analytically !
! D34 D(10,1,14,15) 179.9921 calculate D2E/DX2 analytically !
! D35 D(10,1,14,16) -60.0104 calculate D2E/DX2 analytically !
! D36 D(10,1,14,17) 59.9904 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 -0.013371 0.675112 -0.000024
2 6 0 -1.553749 0.675107 0.000038
3 1 0 -1.949861 0.163338 0.886036
4 1 0 -1.949803 1.698306 0.000294
5 1 0 -1.949904 0.163739 -0.886172
6 6 0 0.500132 -0.777160 -0.000131
7 1 0 1.596840 -0.809570 0.000322
8 1 0 0.149452 -1.321345 0.885695
9 1 0 0.150231 -1.320961 -0.886499
10 6 0 0.500009 1.401414 -1.257701
11 1 0 0.149878 2.440859 -1.285496
12 1 0 1.596706 1.417432 -1.285946
13 1 0 0.149472 0.906271 -2.171903
14 6 0 0.500129 1.401163 1.257778
15 1 0 0.149771 0.905731 2.171893
16 1 0 1.596832 1.417245 1.285887
17 1 0 0.149964 2.440587 1.285929
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.540378 0.000000
3 H 2.190207 1.097180 0.000000
4 H 2.190135 1.097175 1.772192 0.000000
5 H 2.190187 1.097181 1.772208 1.772207 0.000000
6 C 1.540384 2.515455 2.769891 3.482831 2.770025
7 H 2.190220 3.482883 3.782873 4.343744 3.783198
8 H 2.190171 2.769675 2.571264 3.782736 3.122864
9 H 2.190185 2.770160 3.123365 3.783188 2.571944
10 C 1.540398 2.515423 3.482859 2.769887 2.769828
11 H 2.190194 2.769986 3.783062 2.571634 3.123111
12 H 2.190202 3.482839 4.343776 3.782992 3.782857
13 H 2.190209 2.769789 3.782874 3.122933 2.571349
14 C 1.540421 2.515449 2.769992 2.769788 3.482873
15 H 2.190211 2.769859 2.571581 3.122855 3.782981
16 H 2.190224 3.482863 3.783014 3.782904 4.343783
17 H 2.190263 2.770031 3.123306 2.571548 3.783055
6 7 8 9 10
6 C 0.000000
7 H 1.097186 0.000000
8 H 1.097179 1.772211 0.000000
9 H 1.097177 1.772187 1.772195 0.000000
10 C 2.515486 2.770218 3.482880 2.769740 0.000000
11 H 3.482885 3.783162 4.343760 3.782920 1.097183
12 H 2.769843 2.571774 3.783050 3.122602 1.097178
13 H 2.770108 3.123707 3.783012 2.571542 1.097182
14 C 2.515438 2.769714 2.770103 3.482860 2.515479
15 H 2.769940 3.122818 2.571803 3.783110 3.482885
16 H 2.769839 2.571261 3.123289 3.782814 2.770038
17 H 3.482882 3.782824 3.783162 4.343810 2.769922
11 12 13 14 15
11 H 0.000000
12 H 1.772206 0.000000
13 H 1.772196 1.772200 0.000000
14 C 2.769817 2.770068 3.482900 0.000000
15 H 3.782877 3.783135 4.343797 1.097183 0.000000
16 H 3.123055 2.571832 3.783155 1.097181 1.772185
17 H 2.571425 3.123211 3.782952 1.097182 1.772206
16 17
16 H 0.000000
17 H 1.772190 0.000000
Stoichiometry C5H12
Framework group C1[X(C5H12)]
Deg. of freedom 45
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 6 0 0.000007 0.000025 0.000001
2 6 0 0.556483 -0.069291 1.434676
3 1 0 -0.253702 -0.145972 2.170559
4 1 0 1.209378 -0.941450 1.564525
5 1 0 1.143102 0.826024 1.675702
6 6 0 -0.909307 1.235593 -0.138935
7 1 0 -1.322050 1.311731 -1.152672
8 1 0 -1.751928 1.188111 0.562162
9 1 0 -0.355440 2.160150 0.066548
10 6 0 1.167659 0.106805 -0.999006
11 1 0 1.834164 -0.761462 -0.923555
12 1 0 0.801672 0.158259 -2.032062
13 1 0 1.767943 1.005984 -0.812072
14 6 0 -0.814834 -1.273113 -0.296735
15 1 0 -1.655565 -1.376801 0.400568
16 1 0 -1.225201 -1.252631 -1.314078
17 1 0 -0.192415 -2.172058 -0.205627
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4097849 4.4096736 4.4096328
Standard basis: 6-31G(d) (6D, 7F)
There are 99 symmetry adapted cartesian basis functions of A symmetry.
There are 99 symmetry adapted basis functions of A symmetry.
99 basis functions, 188 primitive gaussians, 99 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 197.6546094107 Hartrees.
NAtoms= 17 NActive= 17 NUniq= 17 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.
One-electron integrals computed using PRISM.
NBasis= 99 RedAO= T EigKep= 4.16D-03 NBF= 99
NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99
Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467350/Gau-125859.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg.
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) = -197.772980072 A.U. after 1 cycles
NFock= 1 Conv=0.30D-09 -V/T= 2.0104
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 99
NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0
NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78
**** Warning!!: The largest alpha MO coefficient is 0.10724153D+02
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 18 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=11111111111111111
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 canonical form, NReq=34334177.
There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
51 vectors produced by pass 0 Test12= 3.03D-15 1.85D-09 XBig12= 3.19D+01 1.84D+00.
AX will form 51 AO Fock derivatives at one time.
51 vectors produced by pass 1 Test12= 3.03D-15 1.85D-09 XBig12= 9.12D-01 2.62D-01.
51 vectors produced by pass 2 Test12= 3.03D-15 1.85D-09 XBig12= 2.71D-03 1.30D-02.
51 vectors produced by pass 3 Test12= 3.03D-15 1.85D-09 XBig12= 1.97D-06 3.13D-04.
51 vectors produced by pass 4 Test12= 3.03D-15 1.85D-09 XBig12= 5.27D-10 3.85D-06.
11 vectors produced by pass 5 Test12= 3.03D-15 1.85D-09 XBig12= 1.49D-13 7.73D-08.
InvSVY: IOpt=1 It= 1 EMax= 7.11D-15
Solved reduced A of dimension 266 with 54 vectors.
Isotropic polarizability for W= 0.000000 54.08 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -10.19239 -10.16767 -10.16767 -10.16767 -10.16765
Alpha occ. eigenvalues -- -0.81213 -0.67743 -0.67742 -0.67742 -0.52747
Alpha occ. eigenvalues -- -0.44116 -0.44116 -0.44115 -0.39451 -0.39451
Alpha occ. eigenvalues -- -0.35854 -0.35854 -0.35853 -0.31474 -0.31474
Alpha occ. eigenvalues -- -0.31473
Alpha virt. eigenvalues -- 0.07582 0.13963 0.13963 0.13963 0.16456
Alpha virt. eigenvalues -- 0.16456 0.16457 0.17947 0.17948 0.21853
Alpha virt. eigenvalues -- 0.22623 0.22623 0.22623 0.25178 0.25179
Alpha virt. eigenvalues -- 0.25180 0.51383 0.51383 0.51384 0.51601
Alpha virt. eigenvalues -- 0.51602 0.62107 0.65800 0.65801 0.65801
Alpha virt. eigenvalues -- 0.74498 0.74498 0.74499 0.87031 0.87031
Alpha virt. eigenvalues -- 0.87031 0.90497 0.90499 0.90500 0.90968
Alpha virt. eigenvalues -- 0.92853 0.92853 0.92853 0.95318 0.95318
Alpha virt. eigenvalues -- 0.95416 0.99244 0.99244 0.99244 1.40597
Alpha virt. eigenvalues -- 1.40597 1.48690 1.48693 1.48694 1.70061
Alpha virt. eigenvalues -- 1.73279 1.73279 1.73280 1.86827 1.86830
Alpha virt. eigenvalues -- 1.86832 2.08701 2.08702 2.10935 2.10936
Alpha virt. eigenvalues -- 2.10937 2.24329 2.24899 2.24899 2.24900
Alpha virt. eigenvalues -- 2.26998 2.26998 2.26999 2.58926 2.58928
Alpha virt. eigenvalues -- 2.71308 2.71309 2.71310 4.16059 4.31177
Alpha virt. eigenvalues -- 4.31178 4.31179 4.66433
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.674694 0.393113 -0.029221 -0.029229 -0.029225 0.393111
2 C 0.393113 5.140766 0.366663 0.366666 0.366663 -0.062195
3 H -0.029221 0.366663 0.584404 -0.030914 -0.030914 -0.004865
4 H -0.029229 0.366666 -0.030914 0.584408 -0.030913 0.005762
5 H -0.029225 0.366663 -0.030914 -0.030913 0.584407 -0.004859
6 C 0.393111 -0.062195 -0.004865 0.005762 -0.004859 5.140755
7 H -0.029220 0.005761 -0.000057 -0.000197 -0.000057 0.366662
8 H -0.029226 -0.004868 0.004099 -0.000057 -0.000160 0.366666
9 H -0.029226 -0.004857 -0.000161 -0.000057 0.004093 0.366662
10 C 0.393111 -0.062199 0.005761 -0.004861 -0.004865 -0.062186
11 H -0.029224 -0.004860 -0.000057 0.004095 -0.000161 0.005761
12 H -0.029226 0.005761 -0.000197 -0.000057 -0.000057 -0.004862
13 H -0.029219 -0.004866 -0.000057 -0.000161 0.004098 -0.004861
14 C 0.393099 -0.062195 -0.004861 -0.004864 0.005761 -0.062196
15 H -0.029228 -0.004863 0.004095 -0.000160 -0.000057 -0.004859
16 H -0.029221 0.005761 -0.000057 -0.000057 -0.000197 -0.004865
17 H -0.029218 -0.004860 -0.000160 0.004096 -0.000057 0.005760
7 8 9 10 11 12
1 C -0.029220 -0.029226 -0.029226 0.393111 -0.029224 -0.029226
2 C 0.005761 -0.004868 -0.004857 -0.062199 -0.004860 0.005761
3 H -0.000057 0.004099 -0.000161 0.005761 -0.000057 -0.000197
4 H -0.000197 -0.000057 -0.000057 -0.004861 0.004095 -0.000057
5 H -0.000057 -0.000160 0.004093 -0.004865 -0.000161 -0.000057
6 C 0.366662 0.366666 0.366662 -0.062186 0.005761 -0.004862
7 H 0.584405 -0.030914 -0.030916 -0.004858 -0.000057 0.004094
8 H -0.030914 0.584406 -0.030915 0.005761 -0.000197 -0.000057
9 H -0.030916 -0.030915 0.584412 -0.004866 -0.000057 -0.000160
10 C -0.004858 0.005761 -0.004866 5.140773 0.366663 0.366663
11 H -0.000057 -0.000197 -0.000057 0.366663 0.584406 -0.030914
12 H 0.004094 -0.000057 -0.000160 0.366663 -0.030914 0.584403
13 H -0.000161 -0.000057 0.004096 0.366661 -0.030915 -0.030913
14 C -0.004868 -0.004858 0.005761 -0.062190 -0.004865 -0.004859
15 H -0.000160 0.004093 -0.000057 0.005761 -0.000057 -0.000057
16 H 0.004098 -0.000161 -0.000057 -0.004859 -0.000160 0.004093
17 H -0.000057 -0.000057 -0.000197 -0.004864 0.004097 -0.000160
13 14 15 16 17
1 C -0.029219 0.393099 -0.029228 -0.029221 -0.029218
2 C -0.004866 -0.062195 -0.004863 0.005761 -0.004860
3 H -0.000057 -0.004861 0.004095 -0.000057 -0.000160
4 H -0.000161 -0.004864 -0.000160 -0.000057 0.004096
5 H 0.004098 0.005761 -0.000057 -0.000197 -0.000057
6 C -0.004861 -0.062196 -0.004859 -0.004865 0.005760
7 H -0.000161 -0.004868 -0.000160 0.004098 -0.000057
8 H -0.000057 -0.004858 0.004093 -0.000161 -0.000057
9 H 0.004096 0.005761 -0.000057 -0.000057 -0.000197
10 C 0.366661 -0.062190 0.005761 -0.004859 -0.004864
11 H -0.030915 -0.004865 -0.000057 -0.000160 0.004097
12 H -0.030913 -0.004859 -0.000057 0.004093 -0.000160
13 H 0.584402 0.005761 -0.000197 -0.000057 -0.000057
14 C 0.005761 5.140771 0.366664 0.366663 0.366663
15 H -0.000197 0.366664 0.584417 -0.030917 -0.030915
16 H -0.000057 0.366663 -0.030917 0.584411 -0.030915
17 H -0.000057 0.366663 -0.030915 -0.030915 0.584406
Mulliken charges:
1
1 C 0.103555
2 C -0.435389
3 H 0.136500
4 H 0.136503
5 H 0.136501
6 C -0.435390
7 H 0.136501
8 H 0.136502
9 H 0.136501
10 C -0.435405
11 H 0.136504
12 H 0.136507
13 H 0.136503
14 C -0.435386
15 H 0.136498
16 H 0.136498
17 H 0.136498
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.103555
2 C -0.025886
6 C -0.025886
10 C -0.025892
14 C -0.025892
APT charges:
1
1 C 0.135408
2 C 0.063823
3 H -0.032552
4 H -0.032551
5 H -0.032549
6 C 0.063797
7 H -0.032556
8 H -0.032546
9 H -0.032556
10 C 0.063794
11 H -0.032551
12 H -0.032554
13 H -0.032557
14 C 0.063815
15 H -0.032552
16 H -0.032555
17 H -0.032557
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 C 0.135408
2 C -0.033829
6 C -0.033861
10 C -0.033868
14 C -0.033850
Electronic spatial extent (au): <R**2>= 487.1049
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= -35.0504 YY= -35.0504 ZZ= -35.0505
XY= -0.0000 XZ= -0.0001 YZ= -0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.0000 YY= 0.0000 ZZ= -0.0000
XY= -0.0000 XZ= -0.0001 YZ= -0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.4175 YYY= 0.1556 ZZZ= -1.7084 XYY= 2.3882
XXY= -0.2658 XXZ= 1.0899 XZZ= -1.9706 YZZ= 0.1104
YYZ= 0.6181 XYZ= 0.2941
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -226.4278 YYYY= -225.0735 ZZZZ= -224.8690 XXXY= -0.0577
XXXZ= -0.7690 YYYX= -0.0238 YYYZ= 0.2484 ZZZX= 0.3582
ZZZY= -0.2009 XXYY= -74.5241 XXZZ= -74.7249 YYZZ= -76.0672
XXYZ= -0.0475 YYXZ= 0.4105 ZZXY= 0.0816
N-N= 1.976546094107D+02 E-N=-8.514485565776D+02 KE= 1.957279997009D+02
Exact polarizability: 54.079 0.000 54.079 0.000 0.000 54.078
Approx polarizability: 72.000 0.000 72.000 -0.000 0.000 71.999
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- 0.0004 0.0007 0.0010 7.6336 9.0527 12.8876
Low frequencies --- 207.0145 276.4688 276.6815
Diagonal vibrational polarizability:
0.6469976 0.6469629 0.6469729
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 -- 207.0144 276.4685 276.6811
Red. masses -- 1.0078 1.0303 1.0303
Frc consts -- 0.0254 0.0464 0.0465
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 6 -0.00 -0.00 0.00 0.02 0.02 -0.00 -0.00 0.01 0.00
3 1 -0.01 0.29 0.02 0.03 -0.10 0.00 -0.02 0.47 0.03
4 1 -0.23 -0.16 0.08 0.12 0.10 -0.03 -0.36 -0.24 0.14
5 1 0.24 -0.13 -0.10 -0.09 0.09 0.01 0.37 -0.19 -0.16
6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 -0.00
7 1 0.23 0.16 -0.08 0.37 0.24 -0.14 -0.10 -0.08 0.02
8 1 -0.16 -0.14 -0.20 -0.26 -0.22 -0.33 0.03 0.01 0.06
9 1 -0.07 -0.02 0.28 -0.12 -0.03 0.44 -0.02 0.00 -0.10
10 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.02 0.00
11 1 0.16 0.14 0.20 -0.18 -0.17 -0.23 -0.17 -0.13 -0.23
12 1 0.01 -0.29 -0.02 -0.04 0.29 0.01 -0.01 0.35 0.02
13 1 -0.17 0.15 -0.18 0.18 -0.18 0.16 0.18 -0.14 0.22
14 6 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.02 -0.01 -0.00
15 1 0.17 -0.15 0.18 -0.01 0.02 0.02 -0.00 -0.01 -0.03
16 1 -0.24 0.13 0.10 0.01 -0.04 0.02 0.06 -0.04 -0.02
17 1 0.07 0.02 -0.28 -0.01 -0.00 0.06 0.04 -0.00 0.04
4 5 6
A A A
Frequencies -- 277.3038 328.1731 328.3829
Red. masses -- 1.0303 2.1903 2.1908
Frc consts -- 0.0467 0.1390 0.1392
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 6 0.02 -0.01 -0.01 -0.06 -0.15 0.02 0.14 -0.06 -0.06
3 1 0.03 0.12 0.02 -0.11 -0.22 -0.05 0.26 -0.10 0.07
4 1 -0.09 -0.09 0.01 -0.13 -0.22 -0.07 0.15 -0.08 -0.22
5 1 0.14 -0.08 -0.06 -0.02 -0.23 0.19 0.21 -0.09 -0.10
6 6 -0.00 -0.00 0.03 0.09 0.05 -0.13 -0.10 -0.08 -0.10
7 1 0.10 0.10 -0.01 0.20 -0.01 -0.18 -0.06 -0.24 -0.13
8 1 -0.07 -0.09 -0.06 0.02 0.22 -0.20 -0.13 -0.14 -0.15
9 1 -0.04 -0.01 0.18 0.18 0.01 -0.18 -0.24 0.01 -0.17
10 6 -0.01 0.01 -0.02 -0.05 0.15 -0.04 0.09 0.07 0.12
11 1 0.11 0.12 0.11 0.07 0.23 -0.18 0.13 0.10 0.18
12 1 -0.03 -0.19 -0.02 -0.13 0.22 -0.01 0.26 0.11 0.06
13 1 -0.14 0.13 -0.15 -0.16 0.21 0.00 0.02 0.08 0.27
14 6 -0.00 0.00 -0.00 0.02 -0.05 0.15 -0.14 0.08 0.04
15 1 -0.29 0.26 -0.31 0.09 0.01 0.25 -0.12 0.24 0.09
16 1 0.41 -0.22 -0.17 -0.07 -0.22 0.19 -0.20 0.13 0.07
17 1 -0.12 -0.03 0.48 0.07 -0.01 0.24 -0.29 -0.03 0.03
7 8 9
A A A
Frequencies -- 415.2111 415.3431 415.5636
Red. masses -- 2.1152 2.1149 2.1156
Frc consts -- 0.2149 0.2150 0.2153
IR Inten -- 0.0107 0.0109 0.0107
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.11 -0.10 -0.11 0.08 0.07 0.10 0.07 0.08
2 6 -0.08 -0.07 -0.10 0.10 -0.06 -0.01 -0.00 -0.06 0.14
3 1 -0.14 -0.16 -0.18 0.27 -0.13 0.17 -0.10 -0.12 0.03
4 1 -0.16 -0.15 -0.21 0.10 -0.10 -0.29 -0.07 -0.12 0.11
5 1 -0.03 -0.16 0.11 0.21 -0.12 -0.03 0.02 -0.13 0.34
6 6 -0.11 0.07 0.06 -0.06 0.13 -0.08 -0.06 -0.07 -0.06
7 1 -0.25 0.15 0.12 0.06 0.04 -0.13 -0.02 -0.31 -0.10
8 1 -0.02 -0.14 0.15 -0.13 0.28 -0.16 -0.11 -0.18 -0.12
9 1 -0.21 0.11 0.13 -0.00 0.11 -0.14 -0.30 0.09 -0.15
10 6 0.11 -0.07 -0.02 -0.10 -0.07 0.10 -0.03 -0.05 -0.10
11 1 -0.03 -0.16 0.17 -0.21 -0.15 0.21 -0.10 -0.11 -0.19
12 1 0.27 -0.15 -0.08 -0.07 -0.14 0.09 -0.28 -0.12 -0.02
13 1 0.23 -0.15 -0.04 0.00 -0.13 0.03 0.09 -0.08 -0.34
14 6 0.07 0.04 0.11 0.10 -0.02 -0.05 0.06 0.16 -0.01
15 1 0.16 0.09 0.22 0.05 -0.29 -0.15 0.01 0.17 -0.06
16 1 -0.04 -0.21 0.15 0.22 -0.04 -0.10 0.10 0.30 -0.03
17 1 0.17 0.12 0.23 0.31 0.12 -0.06 -0.03 0.09 -0.08
10 11 12
A A A
Frequencies -- 731.6523 933.6444 933.7040
Red. masses -- 3.4816 2.0055 2.0058
Frc consts -- 1.0981 1.0300 1.0303
IR Inten -- 0.0000 0.5943 0.5944
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.06 0.15 -0.03 -0.06 -0.00 -0.16
2 6 0.09 -0.01 0.22 0.03 0.07 0.00 0.07 -0.01 0.17
3 1 0.10 -0.01 0.24 -0.09 -0.11 -0.15 0.07 -0.00 0.18
4 1 0.09 -0.01 0.24 -0.14 -0.08 -0.18 0.08 -0.00 0.21
5 1 0.09 -0.02 0.24 0.12 -0.09 0.39 0.06 -0.01 0.16
6 6 -0.14 0.19 -0.02 0.11 -0.04 0.00 0.02 -0.06 -0.07
7 1 -0.15 0.20 -0.02 0.01 -0.19 0.03 -0.18 0.29 0.04
8 1 -0.15 0.21 -0.03 0.15 -0.35 0.03 0.18 -0.16 0.12
9 1 -0.15 0.20 -0.02 -0.18 0.13 0.00 0.16 -0.19 0.13
10 6 0.18 0.02 -0.15 -0.06 0.07 0.06 -0.10 -0.01 -0.02
11 1 0.19 0.02 -0.17 -0.31 -0.11 0.22 -0.11 0.00 0.24
12 1 0.20 0.02 -0.16 -0.10 -0.12 0.07 0.29 0.03 -0.15
13 1 0.19 0.01 -0.17 0.20 -0.06 -0.16 -0.14 -0.03 0.26
14 6 -0.13 -0.20 -0.05 -0.10 -0.13 -0.06 0.02 0.08 -0.06
15 1 -0.13 -0.21 -0.05 -0.04 -0.13 0.01 0.18 0.18 0.14
16 1 -0.13 -0.21 -0.04 -0.17 -0.29 -0.04 -0.15 -0.27 0.01
17 1 -0.14 -0.21 -0.05 -0.04 -0.08 0.02 0.14 0.18 0.15
13 14 15
A A A
Frequencies -- 934.0349 970.7363 970.8706
Red. masses -- 2.0050 1.2022 1.2022
Frc consts -- 1.0306 0.6675 0.6677
IR Inten -- 0.5929 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.14 -0.07 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00
2 6 0.07 -0.03 -0.03 0.02 -0.02 -0.01 0.04 0.07 -0.01
3 1 -0.20 0.07 -0.32 -0.08 0.06 -0.11 -0.15 -0.13 -0.24
4 1 0.03 0.00 0.34 0.03 0.01 0.19 -0.17 -0.11 -0.13
5 1 -0.10 0.05 0.06 -0.07 0.04 -0.03 0.10 -0.10 0.44
6 6 -0.05 0.14 -0.04 -0.05 -0.03 0.05 -0.03 -0.02 -0.02
7 1 -0.20 0.17 0.02 0.22 -0.07 -0.06 -0.04 0.19 0.00
8 1 0.02 -0.10 0.04 -0.20 0.40 -0.10 0.02 0.09 0.04
9 1 -0.22 0.22 0.03 0.23 -0.16 -0.10 0.17 -0.16 0.06
10 6 -0.10 -0.05 0.12 -0.02 0.08 -0.01 -0.03 -0.01 -0.04
11 1 0.03 0.04 -0.06 -0.32 -0.13 0.29 0.01 0.03 0.11
12 1 -0.25 0.04 0.18 0.12 -0.16 -0.07 0.24 0.06 -0.13
13 1 -0.22 0.03 0.13 0.29 -0.10 -0.15 -0.10 -0.02 0.20
14 6 0.06 -0.05 -0.03 0.05 -0.02 -0.03 0.02 -0.03 0.07
15 1 0.10 0.32 0.08 0.10 0.30 0.08 -0.17 -0.10 -0.17
16 1 -0.11 0.05 0.04 -0.13 0.00 0.04 0.21 0.41 0.00
17 1 -0.26 -0.27 -0.02 -0.20 -0.19 0.03 -0.13 -0.16 -0.19
16 17 18
A A A
Frequencies -- 970.9614 1100.4448 1100.6447
Red. masses -- 1.2022 1.3581 1.3580
Frc consts -- 0.6678 0.9690 0.9692
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 6 0.06 -0.04 -0.02 0.04 0.08 -0.01 0.07 -0.04 -0.03
3 1 -0.19 0.10 -0.29 -0.09 -0.11 -0.17 -0.17 0.08 -0.28
4 1 0.04 0.01 0.38 -0.15 -0.08 -0.15 0.04 -0.01 0.33
5 1 -0.14 0.08 0.02 0.11 -0.07 0.35 -0.11 0.06 0.05
6 6 0.03 0.03 0.06 -0.05 -0.03 0.06 -0.05 -0.04 -0.06
7 1 0.17 -0.34 -0.03 0.20 -0.09 -0.04 -0.13 0.31 -0.00
8 1 -0.12 0.00 -0.12 -0.19 0.32 -0.08 0.08 0.07 0.10
9 1 -0.19 0.20 -0.14 0.16 -0.12 -0.09 0.21 -0.23 0.11
10 6 -0.04 -0.02 -0.05 0.03 -0.08 0.03 0.05 0.04 0.06
11 1 0.02 0.04 0.16 0.26 0.08 -0.26 -0.07 -0.07 -0.10
12 1 0.30 0.05 -0.16 -0.16 0.11 0.10 -0.28 -0.09 0.17
13 1 -0.12 -0.02 0.24 -0.20 0.07 0.06 0.19 0.02 -0.27
14 6 -0.05 0.03 0.01 -0.02 0.03 -0.08 -0.07 0.04 0.03
15 1 -0.06 -0.26 -0.05 0.15 0.10 0.13 -0.10 -0.31 -0.06
16 1 0.09 -0.09 -0.04 -0.19 -0.33 -0.02 0.11 -0.06 -0.05
17 1 0.21 0.21 0.02 0.09 0.13 0.16 0.23 0.24 0.00
19 20 21
A A A
Frequencies -- 1288.9101 1288.9441 1289.2776
Red. masses -- 2.6272 2.6291 2.6311
Frc consts -- 2.5715 2.5735 2.5768
IR Inten -- 5.8810 5.8851 5.8924
Atom AN X Y Z X Y Z X Y Z
1 6 0.16 0.16 0.24 0.02 0.27 -0.19 0.29 -0.10 -0.12
2 6 -0.04 -0.06 -0.04 -0.01 -0.09 0.04 -0.10 0.03 0.04
3 1 -0.04 0.14 -0.04 0.09 0.19 0.18 0.15 -0.11 0.28
4 1 0.09 0.05 -0.05 0.21 0.11 0.21 0.05 0.07 -0.30
5 1 -0.11 0.07 -0.30 -0.09 0.04 -0.17 0.20 -0.11 -0.13
6 6 -0.05 -0.05 -0.08 -0.02 -0.06 0.06 -0.08 0.01 0.04
7 1 -0.08 0.31 -0.03 0.26 -0.10 -0.06 0.11 0.11 -0.04
8 1 0.16 0.10 0.18 -0.08 0.12 -0.02 -0.16 0.31 -0.05
9 1 0.17 -0.22 0.17 0.21 -0.16 -0.13 0.04 -0.01 -0.14
10 6 -0.05 -0.05 -0.08 0.01 -0.09 0.05 -0.07 0.04 0.01
11 1 0.16 0.13 0.16 0.16 0.04 -0.15 -0.20 -0.05 0.22
12 1 0.25 0.16 -0.16 -0.20 0.19 0.13 -0.04 -0.10 0.01
13 1 -0.14 -0.06 0.28 -0.28 0.11 0.04 0.01 -0.05 0.14
14 6 -0.03 -0.02 -0.07 0.01 -0.07 0.07 -0.09 0.04 0.04
15 1 0.08 -0.07 0.07 -0.20 -0.06 -0.18 -0.08 -0.34 -0.02
16 1 -0.18 -0.28 -0.01 0.07 0.17 0.03 0.21 -0.12 -0.09
17 1 -0.07 -0.04 0.13 -0.13 -0.19 -0.22 0.20 0.21 -0.08
22 23 24
A A A
Frequencies -- 1427.1733 1427.3329 1427.4251
Red. masses -- 1.2402 1.2406 1.2406
Frc consts -- 1.4884 1.4892 1.4894
IR Inten -- 5.0502 5.0328 5.0474
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 -0.01 -0.01 0.00 0.02 -0.01 0.01 0.01 0.02
2 6 -0.00 0.00 0.01 0.02 -0.01 0.04 -0.04 0.00 -0.11
3 1 -0.04 -0.01 -0.03 -0.14 0.05 -0.13 0.32 0.01 0.32
4 1 0.02 0.01 -0.06 0.01 -0.04 -0.18 0.07 0.15 0.42
5 1 0.03 -0.00 -0.06 -0.04 0.08 -0.17 0.07 -0.19 0.41
6 6 -0.05 0.06 -0.00 0.05 -0.08 0.01 -0.01 0.01 -0.01
7 1 0.18 -0.25 -0.11 -0.14 0.32 0.11 0.04 -0.04 -0.03
8 1 0.09 -0.28 0.13 -0.11 0.33 -0.13 0.05 -0.03 0.06
9 1 0.29 -0.16 0.03 -0.31 0.17 -0.09 0.05 -0.04 0.04
10 6 -0.09 -0.00 0.07 -0.03 -0.01 0.03 0.01 -0.00 -0.02
11 1 0.25 0.20 -0.33 0.11 0.08 -0.13 -0.01 -0.00 0.07
12 1 0.44 0.01 -0.13 0.17 0.05 -0.05 -0.05 0.01 0.01
13 1 0.27 -0.14 -0.34 0.08 -0.04 -0.16 -0.02 -0.00 0.06
14 6 -0.02 -0.01 0.00 -0.04 -0.08 -0.01 -0.05 -0.07 -0.02
15 1 0.02 0.05 0.05 0.06 0.31 0.15 0.10 0.27 0.18
16 1 0.07 0.05 -0.03 0.13 0.32 -0.06 0.13 0.30 -0.07
17 1 0.07 0.05 -0.01 0.29 0.18 0.06 0.26 0.18 0.11
25 26 27
A A A
Frequencies -- 1466.0417 1512.3014 1512.3259
Red. masses -- 1.2260 1.0488 1.0488
Frc consts -- 1.5525 1.4133 1.4133
IR Inten -- 0.0004 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 6 -0.03 0.00 -0.07 -0.02 -0.00 0.01 0.00 -0.04 -0.00
3 1 0.21 -0.01 0.20 -0.08 -0.00 -0.07 -0.02 0.44 0.02
4 1 0.03 0.09 0.27 0.14 0.11 0.00 0.16 0.06 -0.25
5 1 0.04 -0.12 0.26 0.15 -0.10 -0.02 -0.15 0.01 0.25
6 6 0.04 -0.06 0.01 0.03 0.02 -0.02 0.01 0.01 0.03
7 1 -0.13 0.23 0.09 -0.31 -0.28 0.10 -0.15 0.12 0.09
8 1 -0.08 0.25 -0.11 -0.12 0.13 -0.17 -0.19 -0.23 -0.23
9 1 -0.25 0.13 -0.05 0.07 -0.10 0.33 0.18 -0.04 -0.26
10 6 -0.05 -0.00 0.05 0.01 -0.03 0.01 0.00 0.01 0.00
11 1 0.15 0.12 -0.21 -0.11 -0.09 0.16 -0.01 -0.01 -0.10
12 1 0.27 0.01 -0.08 0.09 0.38 -0.00 0.01 -0.15 -0.01
13 1 0.16 -0.08 -0.22 -0.15 0.15 -0.31 0.00 -0.01 0.09
14 6 0.04 0.06 0.01 -0.02 0.01 0.00 -0.01 0.01 -0.03
15 1 -0.06 -0.24 -0.14 0.16 -0.03 0.21 0.20 -0.25 0.20
16 1 -0.11 -0.26 0.06 0.28 -0.10 -0.12 0.13 0.14 -0.07
17 1 -0.24 -0.15 -0.07 -0.12 -0.07 -0.11 -0.18 -0.08 0.26
28 29 30
A A A
Frequencies -- 1512.3555 1520.7943 1520.8076
Red. masses -- 1.0488 1.0420 1.0420
Frc consts -- 1.4133 1.4199 1.4200
IR Inten -- 0.0000 0.0000 0.0001
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 6 -0.03 -0.00 0.01 -0.02 0.02 0.01 -0.02 -0.02 0.01
3 1 -0.15 -0.01 -0.14 -0.08 -0.28 -0.10 -0.12 0.22 -0.09
4 1 0.28 0.22 0.00 0.06 0.09 0.16 0.28 0.19 -0.13
5 1 0.30 -0.20 -0.03 0.26 -0.12 -0.18 0.13 -0.13 0.11
6 6 -0.01 -0.01 -0.01 0.01 0.01 0.03 0.02 0.01 -0.01
7 1 0.11 -0.04 -0.06 -0.13 0.13 0.08 -0.27 -0.22 0.09
8 1 0.11 0.12 0.14 -0.16 -0.22 -0.20 -0.12 0.09 -0.16
9 1 -0.11 0.03 0.12 0.17 -0.04 -0.25 0.08 -0.09 0.24
10 6 0.02 0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.02 -0.02
11 1 -0.25 -0.22 -0.29 0.15 0.13 0.28 0.17 0.14 -0.04
12 1 0.20 -0.18 -0.06 -0.13 0.28 0.05 -0.14 -0.23 0.03
13 1 -0.24 0.19 -0.01 0.14 -0.08 -0.11 0.19 -0.18 0.25
14 6 0.02 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.01 0.02
15 1 -0.03 -0.16 -0.09 -0.07 -0.13 -0.13 -0.20 0.21 -0.21
16 1 -0.22 0.22 0.08 -0.25 0.21 0.10 -0.18 -0.10 0.08
17 1 -0.00 0.02 0.33 0.03 0.04 0.30 0.18 0.09 -0.18
31 32 33
A A A
Frequencies -- 1546.5010 1546.6068 1546.7494
Red. masses -- 1.0608 1.0608 1.0609
Frc consts -- 1.4948 1.4950 1.4954
IR Inten -- 7.7719 7.7769 7.7592
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 -0.04 -0.01 0.00 0.01 -0.05 -0.04 0.03 0.01
2 6 -0.01 -0.02 0.01 0.02 0.01 0.01 -0.02 0.02 0.01
3 1 -0.11 0.33 -0.07 0.07 -0.09 0.06 -0.13 -0.26 -0.15
4 1 0.26 0.15 -0.20 -0.16 -0.12 0.03 0.14 0.15 0.18
5 1 0.05 -0.10 0.20 -0.11 0.10 -0.07 0.33 -0.16 -0.18
6 6 -0.02 -0.01 -0.01 0.01 -0.00 -0.02 0.00 -0.02 0.01
7 1 0.34 0.07 -0.14 -0.06 -0.29 -0.01 0.10 0.12 -0.02
8 1 0.23 0.07 0.30 0.05 0.29 0.06 0.04 -0.04 0.05
9 1 -0.21 0.12 -0.02 -0.11 -0.03 0.40 -0.05 0.04 -0.12
10 6 -0.01 -0.02 -0.02 -0.02 0.00 -0.01 -0.00 0.02 -0.01
11 1 0.15 0.13 0.33 0.19 0.17 0.04 0.12 0.09 -0.11
12 1 -0.16 0.32 0.06 -0.15 -0.09 0.04 -0.12 -0.27 0.02
13 1 0.16 -0.09 -0.15 0.20 -0.17 0.14 0.13 -0.13 0.26
14 6 0.01 0.01 0.00 0.00 0.00 -0.03 -0.02 0.01 0.00
15 1 0.02 -0.04 0.01 0.13 -0.31 0.10 0.22 -0.00 0.28
16 1 0.02 -0.01 -0.00 0.00 0.27 -0.01 0.37 -0.12 -0.16
17 1 -0.04 -0.02 0.01 -0.15 -0.06 0.38 -0.18 -0.12 -0.16
34 35 36
A A A
Frequencies -- 3031.7877 3031.7947 3031.8217
Red. masses -- 1.0344 1.0344 1.0344
Frc consts -- 5.6018 5.6019 5.6020
IR Inten -- 37.0674 37.0229 37.0682
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 6 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.03
3 1 -0.14 -0.01 0.12 -0.22 -0.02 0.19 -0.28 -0.03 0.24
4 1 0.11 -0.15 0.02 0.17 -0.23 0.02 0.22 -0.29 0.03
5 1 0.10 0.16 0.04 0.15 0.24 0.06 0.19 0.30 0.07
6 6 0.01 -0.01 0.00 -0.02 0.03 -0.00 0.00 -0.00 0.00
7 1 -0.06 0.01 -0.16 0.17 -0.02 0.43 -0.02 0.00 -0.05
8 1 -0.13 -0.01 0.11 0.36 0.03 -0.30 -0.04 -0.00 0.03
9 1 0.09 0.14 0.03 -0.25 -0.38 -0.09 0.03 0.04 0.01
10 6 0.03 0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00
11 1 -0.29 0.40 -0.04 -0.01 0.01 0.00 0.02 -0.02 0.00
12 1 0.18 -0.02 0.46 -0.00 0.00 -0.00 -0.01 0.00 -0.03
13 1 -0.26 -0.41 -0.10 0.00 0.00 -0.00 0.01 0.02 0.01
14 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.01
15 1 -0.10 -0.01 0.09 -0.14 -0.01 0.12 0.34 0.03 -0.29
16 1 -0.05 0.01 -0.13 -0.07 0.01 -0.17 0.16 -0.02 0.41
17 1 0.08 -0.11 0.01 0.10 -0.14 0.02 -0.26 0.36 -0.04
37 38 39
A A A
Frequencies -- 3043.6556 3097.8664 3097.8736
Red. masses -- 1.0363 1.1033 1.1033
Frc consts -- 5.6564 6.2383 6.2383
IR Inten -- 0.0001 0.0011 0.0003
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 6 0.01 -0.00 0.02 -0.01 -0.05 0.00 0.04 0.01 -0.02
3 1 0.22 0.02 -0.19 0.07 -0.00 -0.06 -0.30 -0.03 0.27
4 1 -0.17 0.23 -0.03 -0.21 0.27 -0.04 -0.10 0.15 -0.02
5 1 -0.15 -0.24 -0.06 0.24 0.36 0.09 -0.11 -0.18 -0.05
6 6 -0.02 0.02 -0.00 0.00 0.01 0.04 -0.03 -0.02 0.03
7 1 0.11 -0.02 0.27 -0.13 0.02 -0.32 -0.07 0.00 -0.15
8 1 0.22 0.02 -0.19 0.18 0.01 -0.14 0.33 0.02 -0.28
9 1 -0.15 -0.24 -0.05 -0.06 -0.10 -0.01 0.14 0.23 0.06
10 6 0.02 0.00 -0.02 0.01 0.04 0.01 -0.03 0.03 -0.03
11 1 -0.17 0.23 -0.02 0.13 -0.17 0.02 0.26 -0.35 0.03
12 1 0.10 -0.01 0.27 -0.04 0.01 -0.10 0.13 -0.01 0.36
13 1 -0.15 -0.24 -0.05 -0.18 -0.27 -0.06 -0.04 -0.04 -0.02
14 6 -0.01 -0.02 -0.00 -0.00 0.01 -0.05 0.02 -0.02 0.02
15 1 0.22 0.02 -0.19 -0.25 -0.02 0.20 -0.02 -0.01 0.03
16 1 0.11 -0.01 0.27 0.17 -0.01 0.42 -0.08 0.00 -0.21
17 1 -0.17 0.23 -0.03 0.08 -0.11 0.00 -0.15 0.21 -0.02
40 41 42
A A A
Frequencies -- 3097.8991 3098.5542 3098.5985
Red. masses -- 1.1033 1.1019 1.1019
Frc consts -- 6.2384 6.2334 6.2336
IR Inten -- 0.0009 0.0003 0.0003
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 6 -0.03 0.02 0.01 0.02 0.04 -0.00 -0.04 0.02 0.02
3 1 0.21 0.02 -0.19 -0.12 -0.00 0.11 0.28 0.03 -0.25
4 1 0.17 -0.24 0.03 0.15 -0.19 0.02 0.19 -0.27 0.04
5 1 -0.02 -0.01 -0.00 -0.22 -0.34 -0.09 0.01 0.04 0.01
6 6 -0.03 -0.03 -0.03 -0.03 -0.02 0.04 0.03 0.02 0.03
7 1 0.12 -0.02 0.31 -0.09 0.01 -0.21 -0.12 0.02 -0.31
8 1 0.05 -0.00 -0.06 0.31 0.02 -0.26 -0.01 0.00 0.02
9 1 0.21 0.34 0.07 0.09 0.15 0.04 -0.18 -0.29 -0.06
10 6 0.02 0.03 0.03 0.01 -0.04 0.01 -0.03 -0.02 -0.03
11 1 0.06 -0.07 0.01 -0.24 0.32 -0.03 0.03 -0.05 -0.00
12 1 -0.10 0.02 -0.28 -0.06 -0.00 -0.16 0.13 -0.02 0.34
13 1 -0.21 -0.33 -0.07 0.13 0.19 0.05 0.16 0.26 0.05
14 6 0.04 -0.02 -0.01 -0.00 0.01 -0.04 0.04 -0.02 -0.01
15 1 -0.27 -0.03 0.23 -0.19 -0.02 0.15 -0.26 -0.03 0.23
16 1 -0.00 -0.00 -0.03 0.15 -0.01 0.37 -0.00 -0.00 -0.04
17 1 -0.22 0.32 -0.04 0.09 -0.13 0.00 -0.22 0.32 -0.04
43 44 45
A A A
Frequencies -- 3106.0683 3106.0737 3106.1012
Red. masses -- 1.1012 1.1012 1.1012
Frc consts -- 6.2597 6.2597 6.2599
IR Inten -- 96.5246 96.4753 96.4467
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 6 0.01 0.04 -0.00 -0.01 -0.04 0.00 0.05 -0.02 -0.02
3 1 -0.11 -0.00 0.10 0.06 -0.00 -0.06 -0.35 -0.04 0.31
4 1 0.13 -0.17 0.02 -0.15 0.19 -0.03 -0.22 0.30 -0.05
5 1 -0.19 -0.28 -0.07 0.19 0.28 0.08 -0.04 -0.08 -0.02
6 6 0.02 0.01 -0.04 -0.03 -0.03 -0.04 0.03 0.02 -0.02
7 1 0.11 -0.02 0.24 0.15 -0.03 0.38 0.04 -0.00 0.08
8 1 -0.28 -0.02 0.24 0.00 -0.00 -0.01 -0.25 -0.01 0.21
9 1 -0.06 -0.10 -0.03 0.22 0.36 0.07 -0.12 -0.19 -0.05
10 6 -0.02 0.04 -0.02 -0.03 -0.04 -0.03 0.01 -0.02 0.02
11 1 0.25 -0.33 0.03 -0.08 0.09 -0.02 -0.15 0.19 -0.01
12 1 0.10 -0.01 0.27 0.12 -0.02 0.34 -0.06 0.00 -0.17
13 1 -0.08 -0.11 -0.03 0.26 0.39 0.08 0.02 0.03 0.01
14 6 -0.01 0.02 -0.05 0.00 0.00 -0.03 0.05 -0.02 -0.02
15 1 -0.15 -0.01 0.11 -0.14 -0.01 0.11 -0.32 -0.04 0.27
16 1 0.16 -0.01 0.41 0.09 -0.00 0.20 0.01 -0.01 -0.01
17 1 0.15 -0.22 0.01 0.01 -0.02 -0.00 -0.24 0.35 -0.04
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 6 and mass 12.00000
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
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 1 and mass 1.00783
Atom 8 has atomic number 1 and mass 1.00783
Atom 9 has atomic number 1 and mass 1.00783
Atom 10 has atomic number 6 and mass 12.00000
Atom 11 has atomic number 1 and mass 1.00783
Atom 12 has atomic number 1 and mass 1.00783
Atom 13 has atomic number 1 and mass 1.00783
Atom 14 has atomic number 6 and mass 12.00000
Atom 15 has atomic number 1 and mass 1.00783
Atom 16 has atomic number 1 and mass 1.00783
Atom 17 has atomic number 1 and mass 1.00783
Molecular mass: 72.09390 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 409.25833 409.26866 409.27244
X 0.99996 0.00869 0.00195
Y -0.00867 0.99994 -0.00667
Z -0.00200 0.00665 0.99998
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 0.21164 0.21163 0.21163
Rotational constants (GHZ): 4.40978 4.40967 4.40963
Zero-point vibrational energy 420897.0 (Joules/Mol)
100.59679 (Kcal/Mol)
Warning -- explicit consideration of 9 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 297.85 397.78 398.08 398.98 472.17
(Kelvin) 472.47 597.40 597.59 597.90 1052.68
1343.31 1343.39 1343.87 1396.67 1396.87
1397.00 1583.29 1583.58 1854.45 1854.50
1854.98 2053.38 2053.61 2053.75 2109.31
2175.86 2175.90 2175.94 2188.08 2188.10
2225.07 2225.22 2225.43 4362.07 4362.08
4362.12 4379.14 4457.14 4457.15 4457.19
4458.13 4458.19 4468.94 4468.95 4468.99
Zero-point correction= 0.160311 (Hartree/Particle)
Thermal correction to Energy= 0.167212
Thermal correction to Enthalpy= 0.168156
Thermal correction to Gibbs Free Energy= 0.131204
Sum of electronic and zero-point Energies= -197.612669
Sum of electronic and thermal Energies= -197.605768
Sum of electronic and thermal Enthalpies= -197.604824
Sum of electronic and thermal Free Energies= -197.641776
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 104.927 25.796 77.772
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 38.743
Rotational 0.889 2.981 25.731
Vibrational 103.150 19.834 13.298
Vibration 1 0.641 1.830 2.070
Vibration 2 0.678 1.717 1.555
Vibration 3 0.678 1.717 1.554
Vibration 4 0.678 1.715 1.550
Vibration 5 0.711 1.619 1.269
Vibration 6 0.712 1.619 1.268
Vibration 7 0.779 1.437 0.908
Vibration 8 0.779 1.437 0.908
Vibration 9 0.779 1.436 0.907
Q Log10(Q) Ln(Q)
Total Bot 0.447025D-60 -60.349669 -138.960247
Total V=0 0.244508D+14 13.388292 30.827682
Vib (Bot) 0.198233D-72 -72.702825 -167.404441
Vib (Bot) 1 0.960571D+00 -0.017470 -0.040227
Vib (Bot) 2 0.696709D+00 -0.156949 -0.361388
Vib (Bot) 3 0.696096D+00 -0.157331 -0.362268
Vib (Bot) 4 0.694307D+00 -0.158449 -0.364841
Vib (Bot) 5 0.569990D+00 -0.244133 -0.562136
Vib (Bot) 6 0.569553D+00 -0.244466 -0.562903
Vib (Bot) 7 0.424434D+00 -0.372190 -0.856999
Vib (Bot) 8 0.424257D+00 -0.372371 -0.857417
Vib (Bot) 9 0.423961D+00 -0.372674 -0.858114
Vib (V=0) 0.108427D+02 1.035136 2.383488
Vib (V=0) 1 0.158291D+01 0.199457 0.459266
Vib (V=0) 2 0.135756D+01 0.132758 0.305686
Vib (V=0) 3 0.135706D+01 0.132599 0.305320
Vib (V=0) 4 0.135561D+01 0.132134 0.304249
Vib (V=0) 5 0.125821D+01 0.099755 0.229693
Vib (V=0) 6 0.125789D+01 0.099641 0.229432
Vib (V=0) 7 0.115585D+01 0.062903 0.144839
Vib (V=0) 8 0.115574D+01 0.062860 0.144740
Vib (V=0) 9 0.115555D+01 0.062788 0.144574
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.240603D+08 7.381302 16.996075
Rotational 0.937249D+05 4.971855 11.448119
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000013584 0.000013916 0.000038955
2 6 -0.000012283 0.000002088 -0.000001043
3 1 0.000016807 0.000012794 -0.000025355
4 1 0.000009170 -0.000026432 -0.000003659
5 1 0.000013361 0.000013200 0.000026871
6 6 0.000002524 -0.000013977 -0.000005294
7 1 -0.000037369 0.000006919 -0.000000136
8 1 0.000011931 0.000019923 -0.000023949
9 1 0.000006952 0.000017491 0.000023685
10 6 -0.000002248 0.000002952 -0.000010668
11 1 0.000009138 -0.000033492 0.000003440
12 1 -0.000029342 0.000000279 0.000001797
13 1 0.000012475 0.000010416 0.000026967
14 6 0.000008438 0.000001780 0.000001559
15 1 0.000006669 0.000011250 -0.000035339
16 1 -0.000034394 -0.000002459 -0.000009548
17 1 0.000004586 -0.000036650 -0.000008284
-------------------------------------------------------------------
Cartesian Forces: Max 0.000038955 RMS 0.000017781
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000059334 RMS 0.000015788
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.
ITU= 0
Eigenvalues --- 0.00202 0.00348 0.00349 0.00351 0.04454
Eigenvalues --- 0.04459 0.04461 0.04690 0.04690 0.04691
Eigenvalues --- 0.04806 0.04807 0.04865 0.04866 0.04866
Eigenvalues --- 0.11266 0.11282 0.12360 0.12362 0.12365
Eigenvalues --- 0.13187 0.14198 0.14201 0.14204 0.15509
Eigenvalues --- 0.15514 0.15516 0.18236 0.18238 0.27301
Eigenvalues --- 0.27306 0.27319 0.31245 0.33250 0.33251
Eigenvalues --- 0.33251 0.33478 0.33479 0.33593 0.33593
Eigenvalues --- 0.33594 0.34301 0.34301 0.34302 0.34570
Angle between quadratic step and forces= 71.77 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00020194 RMS(Int)= 0.00000002
Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91089 -0.00003 0.00000 -0.00007 -0.00007 2.91082
R2 2.91090 -0.00003 0.00000 -0.00009 -0.00009 2.91081
R3 2.91093 -0.00003 0.00000 -0.00008 -0.00008 2.91085
R4 2.91097 -0.00006 0.00000 -0.00020 -0.00020 2.91077
R5 2.07337 -0.00003 0.00000 -0.00009 -0.00009 2.07328
R6 2.07336 -0.00003 0.00000 -0.00008 -0.00008 2.07328
R7 2.07337 -0.00003 0.00000 -0.00009 -0.00009 2.07328
R8 2.07338 -0.00004 0.00000 -0.00011 -0.00011 2.07327
R9 2.07337 -0.00003 0.00000 -0.00009 -0.00009 2.07327
R10 2.07336 -0.00003 0.00000 -0.00009 -0.00009 2.07327
R11 2.07338 -0.00003 0.00000 -0.00010 -0.00010 2.07328
R12 2.07337 -0.00003 0.00000 -0.00008 -0.00008 2.07328
R13 2.07337 -0.00003 0.00000 -0.00009 -0.00009 2.07328
R14 2.07337 -0.00004 0.00000 -0.00010 -0.00010 2.07327
R15 2.07337 -0.00003 0.00000 -0.00010 -0.00010 2.07327
R16 2.07337 -0.00004 0.00000 -0.00011 -0.00011 2.07327
A1 1.91066 -0.00000 0.00000 -0.00004 -0.00004 1.91062
A2 1.91061 0.00000 0.00000 -0.00002 -0.00002 1.91059
A3 1.91062 0.00000 0.00000 0.00005 0.00005 1.91066
A4 1.91068 -0.00000 0.00000 -0.00005 -0.00005 1.91062
A5 1.91060 0.00000 0.00000 0.00005 0.00005 1.91065
A6 1.91063 -0.00000 0.00000 0.00001 0.00001 1.91064
A7 1.94020 -0.00001 0.00000 -0.00004 -0.00004 1.94016
A8 1.94011 0.00000 0.00000 0.00004 0.00004 1.94015
A9 1.94017 -0.00000 0.00000 -0.00003 -0.00003 1.94014
A10 1.88019 0.00000 0.00000 0.00004 0.00004 1.88023
A11 1.88021 0.00000 0.00000 -0.00001 -0.00001 1.88020
A12 1.88021 -0.00000 0.00000 -0.00000 -0.00000 1.88021
A13 1.94021 -0.00001 0.00000 -0.00005 -0.00005 1.94016
A14 1.94015 -0.00000 0.00000 -0.00000 -0.00000 1.94014
A15 1.94017 -0.00000 0.00000 -0.00002 -0.00002 1.94015
A16 1.88021 0.00000 0.00000 0.00001 0.00001 1.88021
A17 1.88017 0.00001 0.00000 0.00003 0.00003 1.88020
A18 1.88019 0.00000 0.00000 0.00004 0.00004 1.88023
A19 1.94016 -0.00000 0.00000 -0.00002 -0.00002 1.94014
A20 1.94017 -0.00000 0.00000 -0.00001 -0.00001 1.94016
A21 1.94018 -0.00000 0.00000 0.00001 0.00001 1.94019
A22 1.88020 0.00000 0.00000 -0.00000 -0.00000 1.88020
A23 1.88018 0.00000 0.00000 0.00004 0.00004 1.88022
A24 1.88020 0.00000 0.00000 -0.00001 -0.00001 1.88019
A25 1.94015 -0.00001 0.00000 -0.00006 -0.00006 1.94009
A26 1.94017 -0.00001 0.00000 -0.00003 -0.00003 1.94014
A27 1.94022 -0.00001 0.00000 -0.00007 -0.00007 1.94015
A28 1.88017 0.00001 0.00000 0.00007 0.00007 1.88024
A29 1.88020 0.00001 0.00000 0.00003 0.00003 1.88023
A30 1.88018 0.00001 0.00000 0.00006 0.00006 1.88024
D1 1.04705 0.00000 0.00000 0.00019 0.00019 1.04724
D2 3.14142 0.00000 0.00000 0.00024 0.00024 -3.14152
D3 -1.04739 0.00000 0.00000 0.00025 0.00025 -1.04714
D4 3.14150 -0.00000 0.00000 0.00009 0.00009 3.14159
D5 -1.04732 0.00000 0.00000 0.00014 0.00014 -1.04717
D6 1.04706 0.00000 0.00000 0.00015 0.00015 1.04721
D7 -1.04731 -0.00000 0.00000 0.00012 0.00012 -1.04719
D8 1.04706 0.00000 0.00000 0.00017 0.00017 1.04723
D9 3.14143 0.00000 0.00000 0.00017 0.00017 -3.14158
D10 -3.14111 -0.00000 0.00000 -0.00029 -0.00029 -3.14139
D11 -1.04669 -0.00000 0.00000 -0.00031 -0.00031 -1.04700
D12 1.04769 -0.00000 0.00000 -0.00028 -0.00028 1.04741
D13 1.04767 -0.00000 0.00000 -0.00021 -0.00021 1.04746
D14 -3.14110 -0.00000 0.00000 -0.00023 -0.00023 -3.14133
D15 -1.04672 0.00000 0.00000 -0.00020 -0.00020 -1.04692
D16 -1.04673 0.00000 0.00000 -0.00022 -0.00022 -1.04695
D17 1.04769 -0.00000 0.00000 -0.00025 -0.00025 1.04744
D18 -3.14112 0.00000 0.00000 -0.00021 -0.00021 -3.14133
D19 1.04742 0.00000 0.00000 -0.00030 -0.00030 1.04712
D20 -3.14136 0.00000 0.00000 -0.00033 -0.00033 3.14150
D21 -1.04696 -0.00000 0.00000 -0.00034 -0.00034 -1.04730
D22 -3.14133 -0.00000 0.00000 -0.00039 -0.00039 3.14147
D23 -1.04692 -0.00000 0.00000 -0.00041 -0.00041 -1.04734
D24 1.04748 -0.00000 0.00000 -0.00043 -0.00043 1.04706
D25 -1.04694 -0.00000 0.00000 -0.00035 -0.00035 -1.04729
D26 1.04746 -0.00000 0.00000 -0.00038 -0.00038 1.04708
D27 -3.14132 -0.00000 0.00000 -0.00039 -0.00039 3.14148
D28 1.04710 -0.00000 0.00000 0.00019 0.00019 1.04728
D29 3.14145 0.00000 0.00000 0.00022 0.00022 -3.14152
D30 -1.04733 0.00000 0.00000 0.00023 0.00023 -1.04710
D31 -1.04730 -0.00000 0.00000 0.00017 0.00017 -1.04713
D32 1.04705 0.00000 0.00000 0.00021 0.00021 1.04725
D33 3.14146 0.00000 0.00000 0.00022 0.00022 -3.14151
D34 3.14145 0.00000 0.00000 0.00020 0.00020 -3.14153
D35 -1.04738 0.00000 0.00000 0.00023 0.00023 -1.04715
D36 1.04703 0.00000 0.00000 0.00025 0.00025 1.04727
Item Value Threshold Converged?
Maximum Force 0.000059 0.000450 YES
RMS Force 0.000016 0.000300 YES
Maximum Displacement 0.000659 0.001800 YES
RMS Displacement 0.000202 0.001200 YES
Predicted change in Energy=-3.661898D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5404 -DE/DX = 0.0 !
! R2 R(1,6) 1.5404 -DE/DX = 0.0 !
! R3 R(1,10) 1.5404 -DE/DX = 0.0 !
! R4 R(1,14) 1.5404 -DE/DX = -0.0001 !
! R5 R(2,3) 1.0972 -DE/DX = 0.0 !
! R6 R(2,4) 1.0972 -DE/DX = 0.0 !
! R7 R(2,5) 1.0972 -DE/DX = 0.0 !
! R8 R(6,7) 1.0972 -DE/DX = 0.0 !
! R9 R(6,8) 1.0972 -DE/DX = 0.0 !
! R10 R(6,9) 1.0972 -DE/DX = 0.0 !
! R11 R(10,11) 1.0972 -DE/DX = 0.0 !
! R12 R(10,12) 1.0972 -DE/DX = 0.0 !
! R13 R(10,13) 1.0972 -DE/DX = 0.0 !
! R14 R(14,15) 1.0972 -DE/DX = 0.0 !
! R15 R(14,16) 1.0972 -DE/DX = 0.0 !
! R16 R(14,17) 1.0972 -DE/DX = 0.0 !
! A1 A(2,1,6) 109.4727 -DE/DX = 0.0 !
! A2 A(2,1,10) 109.4699 -DE/DX = 0.0 !
! A3 A(2,1,14) 109.4704 -DE/DX = 0.0 !
! A4 A(6,1,10) 109.4737 -DE/DX = 0.0 !
! A5 A(6,1,14) 109.4694 -DE/DX = 0.0 !
! A6 A(10,1,14) 109.4713 -DE/DX = 0.0 !
! A7 A(1,2,3) 111.1654 -DE/DX = 0.0 !
! A8 A(1,2,4) 111.1599 -DE/DX = 0.0 !
! A9 A(1,2,5) 111.1638 -DE/DX = 0.0 !
! A10 A(3,2,4) 107.7269 -DE/DX = 0.0 !
! A11 A(3,2,5) 107.728 -DE/DX = 0.0 !
! A12 A(4,2,5) 107.7282 -DE/DX = 0.0 !
! A13 A(1,6,7) 111.1656 -DE/DX = 0.0 !
! A14 A(1,6,8) 111.1622 -DE/DX = 0.0 !
! A15 A(1,6,9) 111.1634 -DE/DX = 0.0 !
! A16 A(7,6,8) 107.7279 -DE/DX = 0.0 !
! A17 A(7,6,9) 107.7259 -DE/DX = 0.0 !
! A18 A(8,6,9) 107.7271 -DE/DX = 0.0 !
! A19 A(1,10,11) 111.1628 -DE/DX = 0.0 !
! A20 A(1,10,12) 111.1637 -DE/DX = 0.0 !
! A21 A(1,10,13) 111.164 -DE/DX = 0.0 !
! A22 A(11,10,12) 107.7278 -DE/DX = 0.0 !
! A23 A(11,10,13) 107.7266 -DE/DX = 0.0 !
! A24 A(12,10,13) 107.7273 -DE/DX = 0.0 !
! A25 A(1,14,15) 111.1625 -DE/DX = 0.0 !
! A26 A(1,14,16) 111.1636 -DE/DX = 0.0 !
! A27 A(1,14,17) 111.1666 -DE/DX = 0.0 !
! A28 A(15,14,16) 107.7257 -DE/DX = 0.0 !
! A29 A(15,14,17) 107.7275 -DE/DX = 0.0 !
! A30 A(16,14,17) 107.7261 -DE/DX = 0.0 !
! D1 D(6,1,2,3) 59.9915 -DE/DX = 0.0 !
! D2 D(6,1,2,4) -180.01 -DE/DX = 0.0 !
! D3 D(6,1,2,5) -60.0109 -DE/DX = 0.0 !
! D4 D(10,1,2,3) 179.9946 -DE/DX = 0.0 !
! D5 D(10,1,2,4) -60.0068 -DE/DX = 0.0 !
! D6 D(10,1,2,5) 59.9922 -DE/DX = 0.0 !
! D7 D(14,1,2,3) -60.0067 -DE/DX = 0.0 !
! D8 D(14,1,2,4) 59.9919 -DE/DX = 0.0 !
! D9 D(14,1,2,5) -180.0091 -DE/DX = 0.0 !
! D10 D(2,1,6,7) -179.9721 -DE/DX = 0.0 !
! D11 D(2,1,6,8) -59.9707 -DE/DX = 0.0 !
! D12 D(2,1,6,9) 60.0282 -DE/DX = 0.0 !
! D13 D(10,1,6,7) 60.0271 -DE/DX = 0.0 !
! D14 D(10,1,6,8) -179.9715 -DE/DX = 0.0 !
! D15 D(10,1,6,9) -59.9726 -DE/DX = 0.0 !
! D16 D(14,1,6,7) -59.9733 -DE/DX = 0.0 !
! D17 D(14,1,6,8) 60.0281 -DE/DX = 0.0 !
! D18 D(14,1,6,9) -179.9731 -DE/DX = 0.0 !
! D19 D(2,1,10,11) 60.0128 -DE/DX = 0.0 !
! D20 D(2,1,10,12) 180.0132 -DE/DX = 0.0 !
! D21 D(2,1,10,13) -59.9863 -DE/DX = 0.0 !
! D22 D(6,1,10,11) 180.0153 -DE/DX = 0.0 !
! D23 D(6,1,10,12) -59.9843 -DE/DX = 0.0 !
! D24 D(6,1,10,13) 60.0163 -DE/DX = 0.0 !
! D25 D(14,1,10,11) -59.9854 -DE/DX = 0.0 !
! D26 D(14,1,10,12) 60.015 -DE/DX = 0.0 !
! D27 D(14,1,10,13) 180.0156 -DE/DX = 0.0 !
! D28 D(2,1,14,15) 59.9942 -DE/DX = 0.0 !
! D29 D(2,1,14,16) -180.0084 -DE/DX = 0.0 !
! D30 D(2,1,14,17) -60.0075 -DE/DX = 0.0 !
! D31 D(6,1,14,15) -60.006 -DE/DX = 0.0 !
! D32 D(6,1,14,16) 59.9915 -DE/DX = 0.0 !
! D33 D(6,1,14,17) -180.0077 -DE/DX = 0.0 !
! D34 D(10,1,14,15) -180.0079 -DE/DX = 0.0 !
! D35 D(10,1,14,16) -60.0104 -DE/DX = 0.0 !
! D36 D(10,1,14,17) 59.9904 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
----------------------------------------------------------------------
Electric dipole moment (input orientation):
(Debye = 10**-18 statcoulomb cm , SI units = C m)
(au) (Debye) (10**-30 SI)
Tot 0.104272D-04 0.265032D-04 0.884051D-04
x 0.000000D+00 0.000000D+00 0.000000D+00
y 0.000000D+00 0.000000D+00 0.000000D+00
z -0.104272D-04 -0.265032D-04 -0.884051D-04
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 0.540786D+02 0.801362D+01 0.891636D+01
aniso 0.101742D-02 0.150766D-03 0.167750D-03
xx 0.540783D+02 0.801357D+01 0.891630D+01
yx 0.805527D-04 0.119367D-04 0.132813D-04
yy 0.540785D+02 0.801360D+01 0.891634D+01
zx 0.332830D-03 0.493204D-04 0.548763D-04
zy 0.235676D-03 0.349237D-04 0.388578D-04
zz 0.540791D+02 0.801369D+01 0.891644D+01
----------------------------------------------------------------------
Dipole orientation:
6 -0.07354894 -1.24545823 -0.26771354
6 -2.80328930 -1.35920782 0.73671226
1 -4.04522304 -0.08226719 -0.32436437
1 -3.58088224 -3.27446008 0.57552807
1 -2.88961337 -0.80876934 2.73381841
6 0.94377608 1.46946012 -0.00766174
1 2.88934745 1.61039872 -0.71036876
1 -0.21514346 2.80943866 -1.08479523
1 0.94191491 2.08303370 1.97283472
6 1.60273429 -3.06140474 1.27044520
1 0.92361268 -5.01470048 1.12106552
1 3.56342485 -3.02148717 0.59743527
1 1.61430387 -2.54896846 3.27946338
6 -0.03746129 -2.03078656 -3.07052082
1 -1.21785867 -0.76906657 -4.21664818
1 1.88648615 -1.96790872 -3.84081002
1 -0.75312570 -3.96113416 -3.31641450
Electric dipole moment (dipole orientation):
(Debye = 10**-18 statcoulomb cm , SI units = C m)
(au) (Debye) (10**-30 SI)
Tot 0.114182D-04 0.290221D-04 0.968073D-04
x 0.000000D+00 0.000000D+00 0.000000D+00
y 0.000000D+00 0.000000D+00 0.000000D+00
z 0.114182D-04 0.290221D-04 0.968073D-04
Dipole polarizability, Alpha (dipole orientation).
(esu units = cm**3 , SI units = C**2 m**2 J**-1)
Alpha(0;0):
(au) (10**-24 esu) (10**-40 SI)
iso 0.540786D+02 0.801362D+01 0.891636D+01
aniso 0.101742D-02 0.150766D-03 0.167750D-03
xx 0.540782D+02 0.801356D+01 0.891628D+01
yx 0.145964D-04 0.216296D-05 0.240661D-05
yy 0.540784D+02 0.801359D+01 0.891632D+01
zx 0.181043D-04 0.268278D-05 0.298500D-05
zy 0.724379D-04 0.107342D-04 0.119434D-04
zz 0.540793D+02 0.801372D+01 0.891647D+01
----------------------------------------------------------------------
1\1\GINC-SHAS0558\Freq\RB3LYP\6-31G(d)\C5H12\YANFEI@COLOSTATE.EDU\03-J
un-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31
G(d) Freq\\step 2 (attempt 1) cycle 1\\0,1\C,-0.0133713791,0.675112268
3,-0.000023507\C,-1.5537491215,0.6751074395,0.0000384945\H,-1.94986093
94,0.1633382912,0.8860358335\H,-1.9498025122,1.6983056116,0.0002936737
\H,-1.9499036686,0.1637391689,-0.8861722808\C,0.5001324908,-0.77716039
15,-0.0001309425\H,1.5968395929,-0.8095701889,0.000321582\H,0.14945164
43,-1.3213447,0.8856952144\H,0.1502307848,-1.3209605594,-0.8864991578\
C,0.5000090843,1.4014141289,-1.2577012244\H,0.1498782861,2.4408592762,
-1.2854957244\H,1.5967061286,1.4174317826,-1.2859456712\H,0.1494716836
,0.9062711434,-2.1719034122\C,0.5001289835,1.4011631853,1.2577782061\H
,0.1497706086,0.9057313261,2.1718931838\H,1.5968323569,1.4172448733,1.
2858867145\H,0.1499639263,2.4405867245,1.2859288734\\Version=ES64L-G16
RevB.01\State=1-A\HF=-197.7729801\RMSD=2.987e-10\RMSF=1.778e-05\ZeroPo
int=0.1603112\Thermal=0.1672118\Dipole=-0.0000039,-0.0000025,-0.000010
4\DipoleDeriv=0.1353172,0.0000232,-0.0000011,-0.000018,0.135478,-0.000
082,-0.0000611,-0.0001576,0.1354302,0.0244132,0.0000249,0.0000008,0.00
00002,0.0835153,0.0000178,0.0000158,-0.0000211,0.0835409,-0.0096543,-0
.0282256,0.0488655,-0.0516913,0.0070486,0.0885036,0.0894855,0.0885105,
-0.0950507,-0.0096505,0.0564173,0.0000114,0.1033566,-0.1461711,-0.0000
494,0.0000287,-0.0000426,0.0581683,-0.0096678,-0.0282147,-0.0488863,-0
.0516665,0.0071399,-0.0884563,-0.0895276,-0.0884533,-0.0951203,0.07696
94,0.01856,0.000032,0.0185785,0.0309414,0.0000559,-0.000023,0.0000491,
0.0834805,-0.1812199,0.0427002,-0.0000791,-0.0042165,0.0253764,-0.0000
093,-0.0000878,0.0000232,0.0581741,0.0302896,-0.0375986,0.0671695,-0.0
141149,-0.0329385,0.0755704,0.0536384,0.1138823,-0.0949892,0.0303759,-
0.037477,-0.0670919,-0.0140391,-0.0328791,-0.0755726,-0.0535408,-0.113
8874,-0.095165,0.0769486,-0.0092844,0.0160539,-0.0092794,0.0703107,0.0
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ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE
OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST
READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE
THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION
AND DESPOILATION THAT FOLLOWS.
-- E. R. HARRISON IN "COSMOLOGY" (1980)
Job cpu time: 0 days 0 hours 7 minutes 41.4 seconds.
Elapsed time: 0 days 0 hours 0 minutes 20.0 seconds.
File lengths (MBytes): RWF= 656 Int= 0 D2E= 0 Chk= 16 Scr= 16
Normal termination of Gaussian 16 at Mon Jun 3 14:28:30 2019.
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