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|
Job Start Time: Fri Jan 4 17:32:19 MST 2019
SLURM Job ID: 1600975
SLURM Job Name: benzene_Monomer
Entering Gaussian System, Link 0=/projects/jvalegre@colostate.edu/g16/g16
Initial command:
/projects/jvalegre@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/jvalegre@colostate.edu/1600975/Gau-103727.inp" -scrdir="/gpfs/summit/scratch/jvalegre@colostate.edu/1600975/"
Entering Link 1 = /projects/jvalegre@colostate.edu/g16/l1.exe PID= 103729.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
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 A.03,
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-G16RevA.03 25-Dec-2016
4-Jan-2019
******************************************
%chk=Inaawsadcnloang.chk
%mem=96GB
%nprocshared=24
Will use up to 24 processors via shared memory.
----------------------------------------------------------------------
# opt=maxcycles=200 freq=noraman m062x geom=connectivity def2tzvpp emp
iricaldispersion=gd3
----------------------------------------------------------------------
1/6=200,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3;
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;
1/6=200,18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/6=200,18=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;
-------
Benzene
-------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -1.20844 -2.2969 0.
C 0.18672 -2.2969 0.
C 0.88425 -1.08915 0.
C 0.1866 0.11936 -0.0012
C -1.20822 0.11928 -0.00168
C -1.90583 -1.08892 -0.00068
H -1.7582 -3.24922 0.00045
H 0.73622 -3.24941 0.00132
H 1.98393 -1.08907 0.00063
H 0.7368 1.0715 -0.00126
H -1.75835 1.07156 -0.00263
H -3.00543 -1.08874 -0.00086
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3952 estimate D2E/DX2 !
! R2 R(1,6) 1.3948 estimate D2E/DX2 !
! R3 R(1,7) 1.0996 estimate D2E/DX2 !
! R4 R(2,3) 1.3947 estimate D2E/DX2 !
! R5 R(2,8) 1.0997 estimate D2E/DX2 !
! R6 R(3,4) 1.3954 estimate D2E/DX2 !
! R7 R(3,9) 1.0997 estimate D2E/DX2 !
! R8 R(4,5) 1.3948 estimate D2E/DX2 !
! R9 R(4,10) 1.0997 estimate D2E/DX2 !
! R10 R(5,6) 1.3951 estimate D2E/DX2 !
! R11 R(5,11) 1.0998 estimate D2E/DX2 !
! R12 R(6,12) 1.0996 estimate D2E/DX2 !
! A1 A(2,1,6) 119.9985 estimate D2E/DX2 !
! A2 A(2,1,7) 119.9972 estimate D2E/DX2 !
! A3 A(6,1,7) 120.0043 estimate D2E/DX2 !
! A4 A(1,2,3) 120.0086 estimate D2E/DX2 !
! A5 A(1,2,8) 119.9808 estimate D2E/DX2 !
! A6 A(3,2,8) 120.0106 estimate D2E/DX2 !
! A7 A(2,3,4) 119.9942 estimate D2E/DX2 !
! A8 A(2,3,9) 120.0128 estimate D2E/DX2 !
! A9 A(4,3,9) 119.993 estimate D2E/DX2 !
! A10 A(3,4,5) 119.994 estimate D2E/DX2 !
! A11 A(3,4,10) 119.9811 estimate D2E/DX2 !
! A12 A(5,4,10) 120.0249 estimate D2E/DX2 !
! A13 A(4,5,6) 120.0047 estimate D2E/DX2 !
! A14 A(4,5,11) 120.0113 estimate D2E/DX2 !
! A15 A(6,5,11) 119.984 estimate D2E/DX2 !
! A16 A(1,6,5) 120.0 estimate D2E/DX2 !
! A17 A(1,6,12) 120.008 estimate D2E/DX2 !
! A18 A(5,6,12) 119.992 estimate D2E/DX2 !
! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 !
! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 !
! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 !
! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 !
! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 !
! D6 D(2,1,6,12) 179.9892 estimate D2E/DX2 !
! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 !
! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 !
! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 !
! D10 D(1,2,3,9) 179.9619 estimate D2E/DX2 !
! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 !
! D12 D(8,2,3,9) 0.041 estimate D2E/DX2 !
! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 !
! D14 D(2,3,4,10) -179.9964 estimate D2E/DX2 !
! D15 D(9,3,4,5) -179.9846 estimate D2E/DX2 !
! D16 D(9,3,4,10) -0.0151 estimate D2E/DX2 !
! D17 D(3,4,5,6) 0.0131 estimate D2E/DX2 !
! D18 D(3,4,5,11) -179.9995 estimate D2E/DX2 !
! D19 D(10,4,5,6) -179.9563 estimate D2E/DX2 !
! D20 D(10,4,5,11) 0.0311 estimate D2E/DX2 !
! D21 D(4,5,6,1) -0.0376 estimate D2E/DX2 !
! D22 D(4,5,6,12) 179.9881 estimate D2E/DX2 !
! D23 D(11,5,6,1) 179.975 estimate D2E/DX2 !
! D24 D(11,5,6,12) 0.0007 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= 100 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.208444 -2.296900 0.000000
2 6 0 0.186716 -2.296900 0.000000
3 6 0 0.884254 -1.089149 0.000000
4 6 0 0.186600 0.119360 -0.001199
5 6 0 -1.208225 0.119282 -0.001678
6 6 0 -1.905826 -1.088924 -0.000682
7 1 0 -1.758203 -3.249217 0.000450
8 1 0 0.736224 -3.249413 0.001315
9 1 0 1.983934 -1.089069 0.000634
10 1 0 0.736800 1.071503 -0.001258
11 1 0 -1.758347 1.071563 -0.002631
12 1 0 -3.005430 -1.088741 -0.000862
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395160 0.000000
3 C 2.416205 1.394712 0.000000
4 C 2.790065 2.416260 1.395427 0.000000
5 C 2.416183 2.789946 2.416356 1.394825 0.000000
6 C 1.394829 2.416183 2.790080 2.416236 1.395138
7 H 1.099610 2.165553 3.412986 3.889675 3.413102
8 H 2.165414 1.099655 2.165330 3.413316 3.889601
9 H 3.413229 2.165375 1.099680 2.165806 3.413209
10 H 3.889745 3.413024 2.165678 1.099680 2.165606
11 H 3.413055 3.889707 3.413506 2.165528 1.099761
12 H 2.165365 3.413128 3.889684 3.412999 2.165471
6 7 8 9 10
6 C 0.000000
7 H 2.165331 0.000000
8 H 3.412938 2.494427 0.000000
9 H 3.889760 4.320860 2.494768 0.000000
10 H 3.413344 4.989355 4.320917 2.494678 0.000000
11 H 2.165516 4.320781 4.989362 4.321228 2.495147
12 H 1.099604 2.494641 4.320704 4.989364 4.320988
11 12
11 H 0.000000
12 H 2.494420 0.000000
Stoichiometry C6H6
Framework group C1[X(C6H6)]
Deg. of freedom 30
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 -0.176717 -1.383752 0.000005
2 6 0 1.110106 -0.844719 -0.000364
3 6 0 1.286853 0.538749 0.000194
4 6 0 0.176454 1.383870 -0.000075
5 6 0 -1.110031 0.844894 -0.000185
6 6 0 -1.286660 -0.539018 0.000252
7 1 0 -0.315850 -2.474525 0.000015
8 1 0 1.984957 -1.510960 0.000218
9 1 0 2.301110 0.963694 0.000537
10 1 0 0.316060 2.474652 0.000306
11 1 0 -1.985358 1.510684 -0.000405
12 1 0 -2.300948 -0.963691 0.000364
---------------------------------------------------------------------
Rotational constants (GHZ): 5.6865650 5.6862640 2.8432074
Standard basis: def2TZVPP (5D, 7F)
There are 306 symmetry adapted cartesian basis functions of A symmetry.
There are 270 symmetry adapted basis functions of A symmetry.
270 basis functions, 408 primitive gaussians, 306 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 203.0307491037 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 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.
Nuclear repulsion after empirical dispersion term = 203.0306194187 Hartrees.
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12156.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 270 RedAO= T EigKep= 1.07D-05 NBF= 270
NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270
ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=696554761.
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(RM062X) = -232.225733498 A.U. after 11 cycles
NFock= 11 Conv=0.25D-08 -V/T= 2.0062
**********************************************************************
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) (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)
(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) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -10.54624 -10.54590 -10.54589 -10.54510 -10.54510
Alpha occ. eigenvalues -- -10.54472 -0.95805 -0.84098 -0.84094 -0.68327
Alpha occ. eigenvalues -- -0.68322 -0.59673 -0.52923 -0.51273 -0.48595
Alpha occ. eigenvalues -- -0.48594 -0.43963 -0.40140 -0.40132 -0.30881
Alpha occ. eigenvalues -- -0.30877
Alpha virt. eigenvalues -- 0.02111 0.02116 0.07937 0.11161 0.11161
Alpha virt. eigenvalues -- 0.13712 0.13713 0.15275 0.17914 0.18951
Alpha virt. eigenvalues -- 0.24108 0.24360 0.24645 0.24647 0.26199
Alpha virt. eigenvalues -- 0.26200 0.28317 0.28318 0.30438 0.30444
Alpha virt. eigenvalues -- 0.36166 0.36565 0.36566 0.39395 0.39398
Alpha virt. eigenvalues -- 0.40797 0.44488 0.44534 0.44535 0.45690
Alpha virt. eigenvalues -- 0.46747 0.46749 0.48447 0.49112 0.52067
Alpha virt. eigenvalues -- 0.53056 0.53062 0.54233 0.54240 0.66973
Alpha virt. eigenvalues -- 0.66976 0.69172 0.70974 0.70975 0.71980
Alpha virt. eigenvalues -- 0.73245 0.78095 0.78096 0.79991 0.79993
Alpha virt. eigenvalues -- 0.83914 0.85007 0.91073 0.92893 0.96279
Alpha virt. eigenvalues -- 0.98714 0.98718 1.02019 1.02055 1.02058
Alpha virt. eigenvalues -- 1.03519 1.03519 1.11289 1.11294 1.11584
Alpha virt. eigenvalues -- 1.11586 1.20959 1.21168 1.21171 1.22397
Alpha virt. eigenvalues -- 1.22401 1.24874 1.27978 1.31449 1.31452
Alpha virt. eigenvalues -- 1.31561 1.31563 1.36701 1.36703 1.39161
Alpha virt. eigenvalues -- 1.39165 1.39559 1.47598 1.49545 1.49549
Alpha virt. eigenvalues -- 1.49561 1.52283 1.56194 1.56197 1.59917
Alpha virt. eigenvalues -- 1.61172 1.64348 1.64353 1.71250 1.71251
Alpha virt. eigenvalues -- 1.79423 1.79427 1.81586 1.81592 1.90344
Alpha virt. eigenvalues -- 1.93421 1.94804 1.94815 1.96757 1.97318
Alpha virt. eigenvalues -- 2.04853 2.04863 2.11954 2.28908 2.30365
Alpha virt. eigenvalues -- 2.30367 2.32194 2.38328 2.38339 2.38835
Alpha virt. eigenvalues -- 2.38840 2.51649 2.55015 2.61709 2.64035
Alpha virt. eigenvalues -- 2.64038 2.69119 2.71248 2.71249 2.74913
Alpha virt. eigenvalues -- 2.76922 2.76923 2.81084 2.81090 2.81691
Alpha virt. eigenvalues -- 2.81699 2.91232 2.93330 2.93332 2.97906
Alpha virt. eigenvalues -- 3.02955 3.02959 3.03100 3.04249 3.04254
Alpha virt. eigenvalues -- 3.06528 3.06534 3.06669 3.11567 3.11579
Alpha virt. eigenvalues -- 3.13399 3.13522 3.13528 3.16810 3.16811
Alpha virt. eigenvalues -- 3.24293 3.28452 3.28457 3.28783 3.28784
Alpha virt. eigenvalues -- 3.30901 3.32712 3.34189 3.37586 3.37592
Alpha virt. eigenvalues -- 3.38273 3.39719 3.39725 3.46197 3.46208
Alpha virt. eigenvalues -- 3.51985 3.51989 3.52722 3.54909 3.57461
Alpha virt. eigenvalues -- 3.67302 3.68603 3.71303 3.72096 3.72102
Alpha virt. eigenvalues -- 3.72551 3.72555 3.74663 3.76709 3.76860
Alpha virt. eigenvalues -- 3.77517 3.77520 3.82042 3.82055 3.84471
Alpha virt. eigenvalues -- 3.84472 3.92849 3.92854 4.00774 4.02602
Alpha virt. eigenvalues -- 4.02607 4.07851 4.10588 4.10597 4.13275
Alpha virt. eigenvalues -- 4.15025 4.17372 4.17395 4.21150 4.21164
Alpha virt. eigenvalues -- 4.23066 4.24033 4.24037 4.24900 4.24916
Alpha virt. eigenvalues -- 4.39687 4.39691 4.49844 4.52940 4.55349
Alpha virt. eigenvalues -- 4.55351 4.58960 4.59044 4.59059 4.64560
Alpha virt. eigenvalues -- 4.67817 4.67821 4.69859 4.69882 4.72065
Alpha virt. eigenvalues -- 4.78738 4.90982 4.90987 4.96664 5.03558
Alpha virt. eigenvalues -- 5.03563 5.10462 5.10463 5.14087 5.24868
Alpha virt. eigenvalues -- 5.24871 5.34271 5.38709 5.43291 5.43302
Alpha virt. eigenvalues -- 5.51131 5.66355 5.66362 5.69559 6.01994
Alpha virt. eigenvalues -- 6.02001 6.11223 6.62217 22.47576 23.20013
Alpha virt. eigenvalues -- 23.20046 23.28667 23.28707 24.09294
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.851778 0.531530 -0.054418 -0.041068 -0.054417 0.531955
2 C 0.531530 4.851600 0.531992 -0.054437 -0.041075 -0.054431
3 C -0.054418 0.531992 4.851687 0.531506 -0.054414 -0.041066
4 C -0.041068 -0.054437 0.531506 4.851779 0.532033 -0.054441
5 C -0.054417 -0.041075 -0.054414 0.532033 4.851607 0.531531
6 C 0.531955 -0.054431 -0.041066 -0.054441 0.531531 4.851638
7 H 0.404271 -0.023135 0.002403 0.000582 0.002412 -0.023113
8 H -0.023151 0.404273 -0.023090 0.002413 0.000582 0.002406
9 H 0.002413 -0.023093 0.404261 -0.023135 0.002400 0.000583
10 H 0.000582 0.002404 -0.023163 0.404240 -0.023075 0.002411
11 H 0.002403 0.000583 0.002411 -0.023079 0.404235 -0.023141
12 H -0.023106 0.002411 0.000582 0.002405 -0.023142 0.404291
7 8 9 10 11 12
1 C 0.404271 -0.023151 0.002413 0.000582 0.002403 -0.023106
2 C -0.023135 0.404273 -0.023093 0.002404 0.000583 0.002411
3 C 0.002403 -0.023090 0.404261 -0.023163 0.002411 0.000582
4 C 0.000582 0.002413 -0.023135 0.404240 -0.023079 0.002405
5 C 0.002412 0.000582 0.002400 -0.023075 0.404235 -0.023142
6 C -0.023113 0.002406 0.000583 0.002411 -0.023141 0.404291
7 H 0.513545 -0.002550 -0.000314 0.000081 -0.000315 -0.002556
8 H -0.002550 0.513549 -0.002564 -0.000315 0.000081 -0.000315
9 H -0.000314 -0.002564 0.513513 -0.002540 -0.000314 0.000081
10 H 0.000081 -0.000315 -0.002540 0.513534 -0.002560 -0.000314
11 H -0.000315 0.000081 -0.000314 -0.002560 0.513545 -0.002553
12 H -0.002556 -0.000315 0.000081 -0.000314 -0.002553 0.513533
Mulliken charges:
1
1 C -0.128771
2 C -0.128623
3 C -0.128691
4 C -0.128797
5 C -0.128677
6 C -0.128623
7 H 0.128689
8 H 0.128681
9 H 0.128712
10 H 0.128715
11 H 0.128704
12 H 0.128682
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.000083
2 C 0.000058
3 C 0.000021
4 C -0.000082
5 C 0.000027
6 C 0.000059
Electronic spatial extent (au): <R**2>= 460.7626
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0000 Y= -0.0002 Z= 0.0008 Tot= 0.0008
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.8719 YY= -31.8724 ZZ= -40.1379
XY= 0.0010 XZ= 0.0018 YZ= -0.0001
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.7554 YY= 2.7550 ZZ= -5.5105
XY= 0.0010 XZ= 0.0018 YZ= -0.0001
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0050 YYY= -0.0035 ZZZ= 0.0012 XYY= 0.0052
XXY= 0.0023 XXZ= 0.0042 XZZ= -0.0002 YZZ= -0.0013
YYZ= 0.0031 XYZ= 0.0018
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -274.2580 YYYY= -274.2461 ZZZZ= -47.7036 XXXY= 0.0040
XXXZ= 0.0107 YYYX= 0.0068 YYYZ= 0.0031 ZZZX= 0.0023
ZZZY= -0.0001 XXYY= -91.4191 XXZZ= -64.6598 YYZZ= -64.6578
XXYZ= -0.0036 YYXZ= 0.0055 ZZXY= 0.0002
N-N= 2.030306194187D+02 E-N=-9.440400148348D+02 KE= 2.308001411705D+02
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12156.
LDataN: DoStor=T MaxTD1= 7 Len= 274
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 -0.002447816 -0.004391869 -0.000019129
2 6 0.002434703 -0.004531121 0.000129415
3 6 0.004971612 0.000327067 -0.000056341
4 6 0.002760763 0.004144522 0.000038453
5 6 -0.002676402 0.004406661 0.000017160
6 6 -0.005014636 0.000116481 -0.000058823
7 1 0.005892585 0.010193816 0.000000442
8 1 -0.005876901 0.010224238 -0.000051367
9 1 -0.011811134 -0.000005965 -0.000008443
10 1 -0.005946120 -0.010216281 -0.000016992
11 1 0.005952830 -0.010259025 0.000017825
12 1 0.011760516 -0.000008525 0.000007800
-------------------------------------------------------------------
Cartesian Forces: Max 0.011811134 RMS 0.005241574
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.011861009 RMS 0.004533754
Search for a local minimum.
Step number 1 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155
Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718
Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106
Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497
RFO step: Lambda=-3.04318235D-03 EMin= 2.15189824D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.01707629 RMS(Int)= 0.00000372
Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000011
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.63647 -0.00678 0.00000 -0.01450 -0.01450 2.62197
R2 2.63584 -0.00667 0.00000 -0.01424 -0.01424 2.62160
R3 2.07796 -0.01177 0.00000 -0.03460 -0.03460 2.04336
R4 2.63562 -0.00662 0.00000 -0.01415 -0.01415 2.62147
R5 2.07805 -0.01179 0.00000 -0.03466 -0.03466 2.04339
R6 2.63697 -0.00698 0.00000 -0.01496 -0.01496 2.62201
R7 2.07809 -0.01181 0.00000 -0.03472 -0.03472 2.04338
R8 2.63584 -0.00668 0.00000 -0.01429 -0.01429 2.62154
R9 2.07809 -0.01182 0.00000 -0.03474 -0.03474 2.04335
R10 2.63643 -0.00680 0.00000 -0.01454 -0.01454 2.62188
R11 2.07825 -0.01186 0.00000 -0.03487 -0.03487 2.04337
R12 2.07795 -0.01176 0.00000 -0.03456 -0.03456 2.04339
A1 2.09437 -0.00001 0.00000 0.00002 0.00002 2.09439
A2 2.09435 -0.00000 0.00000 -0.00005 -0.00005 2.09429
A3 2.09447 0.00001 0.00000 0.00003 0.00003 2.09450
A4 2.09455 -0.00004 0.00000 -0.00014 -0.00014 2.09440
A5 2.09406 0.00004 0.00000 0.00019 0.00019 2.09425
A6 2.09458 -0.00000 0.00000 -0.00004 -0.00004 2.09453
A7 2.09429 0.00003 0.00000 0.00010 0.00010 2.09439
A8 2.09462 -0.00002 0.00000 -0.00008 -0.00008 2.09453
A9 2.09427 -0.00001 0.00000 -0.00002 -0.00002 2.09426
A10 2.09429 0.00003 0.00000 0.00010 0.00010 2.09439
A11 2.09407 0.00002 0.00000 0.00018 0.00018 2.09425
A12 2.09483 -0.00005 0.00000 -0.00028 -0.00028 2.09455
A13 2.09448 -0.00001 0.00000 -0.00007 -0.00007 2.09441
A14 2.09459 -0.00002 0.00000 -0.00011 -0.00011 2.09448
A15 2.09411 0.00003 0.00000 0.00018 0.00018 2.09430
A16 2.09440 -0.00001 0.00000 -0.00000 -0.00001 2.09439
A17 2.09453 -0.00000 0.00000 -0.00004 -0.00004 2.09450
A18 2.09426 0.00001 0.00000 0.00004 0.00004 2.09430
D1 0.00056 -0.00002 0.00000 -0.00064 -0.00064 -0.00008
D2 3.14078 0.00002 0.00000 0.00083 0.00083 -3.14158
D3 -3.14112 -0.00001 0.00000 -0.00061 -0.00061 3.14146
D4 -0.00091 0.00002 0.00000 0.00086 0.00086 -0.00005
D5 0.00026 -0.00001 0.00000 -0.00032 -0.00032 -0.00006
D6 3.14140 0.00001 0.00000 0.00025 0.00025 -3.14153
D7 -3.14124 -0.00001 0.00000 -0.00035 -0.00035 -3.14159
D8 -0.00010 0.00001 0.00000 0.00022 0.00022 0.00012
D9 -0.00099 0.00003 0.00000 0.00114 0.00114 0.00014
D10 3.14093 0.00002 0.00000 0.00076 0.00076 -3.14150
D11 -3.14120 -0.00001 0.00000 -0.00033 -0.00033 -3.14153
D12 0.00072 -0.00002 0.00000 -0.00071 -0.00071 0.00001
D13 0.00060 -0.00002 0.00000 -0.00068 -0.00068 -0.00008
D14 -3.14153 -0.00000 0.00000 -0.00016 -0.00016 3.14150
D15 -3.14132 -0.00001 0.00000 -0.00030 -0.00030 3.14157
D16 -0.00026 0.00001 0.00000 0.00022 0.00022 -0.00004
D17 0.00023 -0.00001 0.00000 -0.00028 -0.00028 -0.00005
D18 -3.14158 0.00000 0.00000 0.00010 0.00010 -3.14149
D19 -3.14083 -0.00002 0.00000 -0.00080 -0.00080 3.14155
D20 0.00054 -0.00001 0.00000 -0.00042 -0.00042 0.00012
D21 -0.00066 0.00002 0.00000 0.00078 0.00078 0.00012
D22 3.14138 0.00001 0.00000 0.00021 0.00021 -3.14159
D23 3.14116 0.00001 0.00000 0.00040 0.00040 3.14155
D24 0.00001 -0.00000 0.00000 -0.00017 -0.00017 -0.00016
Item Value Threshold Converged?
Maximum Force 0.011861 0.000450 NO
RMS Force 0.004534 0.000300 NO
Maximum Displacement 0.049291 0.001800 NO
RMS Displacement 0.017076 0.001200 NO
Predicted change in Energy=-1.534497D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.204614 -2.290315 0.000064
2 6 0 0.182871 -2.290374 0.000547
3 6 0 0.876541 -1.089038 -0.000086
4 6 0 0.182844 0.112613 -0.001029
5 6 0 -1.204417 0.112671 -0.001436
6 6 0 -1.898201 -1.088852 -0.000962
7 1 0 -1.745210 -3.226780 0.000432
8 1 0 0.723352 -3.226921 0.001338
9 1 0 1.957851 -1.088940 0.000207
10 1 0 0.723671 1.048937 -0.001434
11 1 0 -1.745112 1.049086 -0.002271
12 1 0 -2.979518 -1.088690 -0.001282
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.387485 0.000000
3 C 2.402972 1.387223 0.000000
4 C 2.774726 2.402987 1.387509 0.000000
5 C 2.402986 2.774743 2.403017 1.387261 0.000000
6 C 1.387292 2.403023 2.774743 2.402971 1.387442
7 H 1.081301 2.143444 3.382828 3.856026 3.382956
8 H 2.143428 1.081314 2.143365 3.382993 3.856057
9 H 3.382970 2.143361 1.081309 2.143450 3.382869
10 H 3.856020 3.382819 2.143433 1.081294 2.143389
11 H 3.382860 3.856050 3.382994 2.143362 1.081307
12 H 2.143406 3.383009 3.856059 3.382848 2.143420
6 7 8 9 10
6 C 0.000000
7 H 2.143396 0.000000
8 H 3.382881 2.468562 0.000000
9 H 3.856052 4.275864 2.468796 0.000000
10 H 3.382951 4.937320 4.275859 2.468545 0.000000
11 H 2.143412 4.275867 4.937364 4.275874 2.468784
12 H 1.081316 2.468795 4.275895 4.937368 4.275869
11 12
11 H 0.000000
12 H 2.468571 0.000000
Stoichiometry C6H6
Framework group C1[X(C6H6)]
Deg. of freedom 30
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 0.177065 -1.376018 0.000002
2 6 0 1.280260 -0.534544 0.000044
3 6 0 1.103161 0.841328 -0.000041
4 6 0 -0.177193 1.376000 0.000006
5 6 0 -1.280208 0.534662 0.000040
6 6 0 -1.103087 -0.841428 -0.000035
7 1 0 0.315223 -2.448456 -0.000058
8 1 0 2.278007 -0.951366 0.000064
9 1 0 1.962826 1.497228 -0.000092
10 1 0 -0.315081 2.448467 0.000028
11 1 0 -2.278046 0.951249 -0.000024
12 1 0 -1.962916 -1.497125 -0.000011
---------------------------------------------------------------------
Rotational constants (GHZ): 5.7614806 5.7612481 2.8806822
Standard basis: def2TZVPP (5D, 7F)
There are 306 symmetry adapted cartesian basis functions of A symmetry.
There are 270 symmetry adapted basis functions of A symmetry.
270 basis functions, 408 primitive gaussians, 306 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 204.4984676813 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 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.
Nuclear repulsion after empirical dispersion term = 204.4983406691 Hartrees.
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 270 RedAO= T EigKep= 9.86D-06 NBF= 270
NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270
Initial guess from the checkpoint file: "Inaawsadcnloang.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.991885 -0.000000 0.000000 -0.127141 Ang= 14.61 deg.
ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=696554761.
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(RM062X) = -232.227189623 A.U. after 9 cycles
NFock= 9 Conv=0.99D-08 -V/T= 2.0050
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198.
LDataN: DoStor=T MaxTD1= 7 Len= 274
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 -0.000281486 -0.000633188 -0.000001836
2 6 0.000273661 -0.000667899 -0.000009554
3 6 0.000710420 0.000114702 0.000009765
4 6 0.000448767 0.000534291 0.000000166
5 6 -0.000440591 0.000571177 -0.000013347
6 6 -0.000713821 0.000072497 0.000011288
7 1 -0.000210011 -0.000341799 0.000003641
8 1 0.000206785 -0.000335660 -0.000000178
9 1 0.000396461 -0.000009823 0.000001476
10 1 0.000195635 0.000355209 -0.000002364
11 1 -0.000194368 0.000348197 0.000005102
12 1 -0.000391452 -0.000007706 -0.000004159
-------------------------------------------------------------------
Cartesian Forces: Max 0.000713821 RMS 0.000332999
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.001167724 RMS 0.000391260
Search for a local minimum.
Step number 2 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2
DE= -1.46D-03 DEPred=-1.53D-03 R= 9.49D-01
TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 5.0454D-01 2.7630D-01
Trust test= 9.49D-01 RLast= 9.21D-02 DXMaxT set to 3.00D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155
Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.22000 0.22000 0.22000 0.33710 0.33717
Eigenvalues --- 0.33719 0.33723 0.33726 0.33901 0.42067
Eigenvalues --- 0.42084 0.46438 0.46460 0.46467 0.49341
RFO step: Lambda=-7.29416811D-06 EMin= 2.15189947D-02
Quartic linear search produced a step of -0.05313.
Iteration 1 RMS(Cart)= 0.00126886 RMS(Int)= 0.00000004
Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.62197 0.00106 0.00077 0.00133 0.00210 2.62407
R2 2.62160 0.00113 0.00076 0.00149 0.00225 2.62385
R3 2.04336 0.00040 0.00184 -0.00090 0.00094 2.04430
R4 2.62147 0.00116 0.00075 0.00154 0.00229 2.62376
R5 2.04339 0.00039 0.00184 -0.00092 0.00092 2.04431
R6 2.62201 0.00104 0.00080 0.00125 0.00205 2.62406
R7 2.04338 0.00040 0.00184 -0.00092 0.00093 2.04431
R8 2.62154 0.00117 0.00076 0.00155 0.00231 2.62386
R9 2.04335 0.00041 0.00185 -0.00089 0.00095 2.04430
R10 2.62188 0.00106 0.00077 0.00132 0.00209 2.62398
R11 2.04337 0.00040 0.00185 -0.00092 0.00093 2.04431
R12 2.04339 0.00039 0.00184 -0.00092 0.00091 2.04431
A1 2.09439 0.00001 -0.00000 0.00002 0.00002 2.09441
A2 2.09429 0.00001 0.00000 0.00005 0.00005 2.09435
A3 2.09450 -0.00001 -0.00000 -0.00007 -0.00008 2.09443
A4 2.09440 0.00000 0.00001 -0.00001 0.00000 2.09440
A5 2.09425 0.00001 -0.00001 0.00008 0.00007 2.09432
A6 2.09453 -0.00001 0.00000 -0.00008 -0.00007 2.09446
A7 2.09439 -0.00001 -0.00001 -0.00002 -0.00002 2.09437
A8 2.09453 -0.00001 0.00000 -0.00005 -0.00004 2.09449
A9 2.09426 0.00001 0.00000 0.00007 0.00007 2.09433
A10 2.09439 0.00000 -0.00001 0.00003 0.00002 2.09441
A11 2.09425 0.00001 -0.00001 0.00005 0.00004 2.09429
A12 2.09455 -0.00001 0.00002 -0.00008 -0.00007 2.09448
A13 2.09441 -0.00000 0.00000 -0.00001 -0.00000 2.09440
A14 2.09448 -0.00001 0.00001 -0.00004 -0.00003 2.09445
A15 2.09430 0.00001 -0.00001 0.00004 0.00003 2.09433
A16 2.09439 -0.00000 0.00000 -0.00002 -0.00002 2.09437
A17 2.09450 -0.00001 0.00000 -0.00004 -0.00004 2.09446
A18 2.09430 0.00001 -0.00000 0.00006 0.00006 2.09436
D1 -0.00008 0.00000 0.00003 0.00004 0.00007 -0.00000
D2 -3.14158 -0.00000 -0.00004 0.00006 0.00002 -3.14157
D3 3.14146 0.00000 0.00003 0.00009 0.00012 3.14158
D4 -0.00005 0.00000 -0.00005 0.00011 0.00007 0.00002
D5 -0.00006 0.00000 0.00002 0.00004 0.00005 -0.00000
D6 -3.14153 -0.00000 -0.00001 -0.00004 -0.00005 -3.14158
D7 -3.14159 0.00000 0.00002 -0.00002 0.00000 -3.14159
D8 0.00012 -0.00000 -0.00001 -0.00009 -0.00010 0.00002
D9 0.00014 -0.00000 -0.00006 -0.00008 -0.00014 0.00001
D10 -3.14150 -0.00000 -0.00004 -0.00002 -0.00006 -3.14157
D11 -3.14153 -0.00000 0.00002 -0.00010 -0.00008 3.14157
D12 0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00000
D13 -0.00008 0.00000 0.00004 0.00004 0.00008 -0.00000
D14 3.14150 0.00000 0.00001 0.00009 0.00010 -3.14159
D15 3.14157 0.00000 0.00002 -0.00001 0.00000 3.14157
D16 -0.00004 0.00000 -0.00001 0.00004 0.00003 -0.00001
D17 -0.00005 0.00000 0.00001 0.00003 0.00005 -0.00000
D18 -3.14149 -0.00000 -0.00001 -0.00011 -0.00011 3.14159
D19 3.14155 0.00000 0.00004 -0.00002 0.00003 3.14158
D20 0.00012 -0.00000 0.00002 -0.00016 -0.00014 -0.00001
D21 0.00012 -0.00000 -0.00004 -0.00007 -0.00011 0.00001
D22 -3.14159 -0.00000 -0.00001 0.00000 -0.00001 3.14159
D23 3.14155 0.00000 -0.00002 0.00007 0.00005 -3.14158
D24 -0.00016 0.00000 0.00001 0.00014 0.00015 -0.00001
Item Value Threshold Converged?
Maximum Force 0.001168 0.000450 NO
RMS Force 0.000391 0.000300 NO
Maximum Displacement 0.003146 0.001800 NO
RMS Displacement 0.001269 0.001200 NO
Predicted change in Energy=-8.520500D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.205173 -2.291311 0.000059
2 6 0 0.183425 -2.291382 0.000510
3 6 0 0.877715 -1.089003 -0.000042
4 6 0 0.183459 0.113577 -0.001037
5 6 0 -1.205026 0.113647 -0.001484
6 6 0 -1.899373 -1.088829 -0.000940
7 1 0 -1.746075 -3.228175 0.000480
8 1 0 0.724208 -3.228318 0.001266
9 1 0 1.959516 -1.088965 0.000284
10 1 0 0.724486 1.050368 -0.001472
11 1 0 -1.745930 1.050513 -0.002254
12 1 0 -2.981173 -1.088725 -0.001281
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.388599 0.000000
3 C 2.404989 1.388436 0.000000
4 C 2.777010 2.404959 1.388593 0.000000
5 C 2.404959 2.777043 2.405033 1.388485 0.000000
6 C 1.388480 2.405033 2.777088 2.404988 1.388549
7 H 1.081799 2.144889 3.385311 3.858809 3.385338
8 H 2.144877 1.081802 2.144816 3.385362 3.858845
9 H 3.385394 2.144832 1.081800 2.144874 3.385352
10 H 3.858809 3.385269 2.144852 1.081799 2.144869
11 H 3.385294 3.858845 3.385417 2.144853 1.081802
12 H 2.144852 3.385420 3.858888 3.385325 2.144854
6 7 8 9 10
6 C 0.000000
7 H 2.144831 0.000000
8 H 3.385350 2.470283 0.000000
9 H 3.858889 4.278740 2.470388 0.000000
10 H 3.385380 4.940607 4.278687 2.470233 0.000000
11 H 2.144839 4.278689 4.940647 4.278750 2.470416
12 H 1.081800 2.470367 4.278751 4.940689 4.278741
11 12
11 H 0.000000
12 H 2.470256 0.000000
Stoichiometry C6H6
Framework group C1[X(C6H6)]
Deg. of freedom 30
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 -0.347635 -1.344283 0.000001
2 6 0 0.990447 -0.973144 0.000006
3 6 0 1.338042 0.371078 0.000002
4 6 0 0.347571 1.344299 0.000001
5 6 0 -0.990401 0.973190 0.000000
6 6 0 -1.338024 -0.371141 -0.000004
7 1 0 -0.618403 -2.391648 -0.000005
8 1 0 1.762015 -1.731416 -0.000013
9 1 0 2.380461 0.660308 -0.000019
10 1 0 0.618479 2.391628 -0.000007
11 1 0 -1.762068 1.731362 0.000005
12 1 0 -2.380482 -0.660234 0.000002
---------------------------------------------------------------------
Rotational constants (GHZ): 5.7523625 5.7519992 2.8760904
Standard basis: def2TZVPP (5D, 7F)
There are 306 symmetry adapted cartesian basis functions of A symmetry.
There are 270 symmetry adapted basis functions of A symmetry.
270 basis functions, 408 primitive gaussians, 306 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 204.3399332380 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 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.
Nuclear repulsion after empirical dispersion term = 204.3398059786 Hartrees.
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 270 RedAO= T EigKep= 9.95D-06 NBF= 270
NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270
Initial guess from the checkpoint file: "Inaawsadcnloang.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.981905 -0.000000 -0.000000 0.189372 Ang= 21.83 deg.
Keep R1 ints in memory in canonical form, NReq=696554761.
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(RM062X) = -232.227201096 A.U. after 6 cycles
NFock= 6 Conv=0.87D-08 -V/T= 2.0051
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198.
LDataN: DoStor=T MaxTD1= 7 Len= 274
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 0.000105073 0.000126264 -0.000000181
2 6 -0.000160692 0.000042453 -0.000001979
3 6 -0.000144149 0.000108952 -0.000001028
4 6 -0.000020344 -0.000174922 -0.000000212
5 6 0.000076475 -0.000090322 0.000000369
6 6 0.000144040 -0.000012887 0.000001666
7 1 -0.000016184 -0.000025081 0.000000190
8 1 0.000018150 -0.000020205 0.000000953
9 1 0.000026312 -0.000013048 0.000000861
10 1 0.000007339 0.000030444 0.000000253
11 1 -0.000009780 0.000025236 -0.000000297
12 1 -0.000026241 0.000003114 -0.000000596
-------------------------------------------------------------------
Cartesian Forces: Max 0.000174922 RMS 0.000066270
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000162742 RMS 0.000041623
Search for a local minimum.
Step number 3 out of a maximum of 100
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= -1.15D-05 DEPred=-8.52D-06 R= 1.35D+00
TightC=F SS= 1.41D+00 RLast= 5.84D-03 DXNew= 5.0454D-01 1.7511D-02
Trust test= 1.35D+00 RLast= 5.84D-03 DXMaxT set to 3.00D-01
ITU= 1 1 0
Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155
Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.15989
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001
Eigenvalues --- 0.22000 0.22000 0.22001 0.33707 0.33711
Eigenvalues --- 0.33718 0.33720 0.33723 0.33727 0.42073
Eigenvalues --- 0.42090 0.46088 0.46450 0.46461 0.55346
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2
RFO step: Lambda=-1.85763524D-07.
DidBck=F Rises=F RFO-DIIS coefs: 0.93776 0.06224
Iteration 1 RMS(Cart)= 0.00008653 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.62407 -0.00016 -0.00013 -0.00017 -0.00031 2.62377
R2 2.62385 -0.00011 -0.00014 -0.00007 -0.00021 2.62364
R3 2.04430 0.00003 -0.00006 0.00016 0.00010 2.04441
R4 2.62376 -0.00004 -0.00014 0.00008 -0.00006 2.62370
R5 2.04431 0.00003 -0.00006 0.00015 0.00009 2.04440
R6 2.62406 -0.00016 -0.00013 -0.00018 -0.00031 2.62375
R7 2.04431 0.00003 -0.00006 0.00015 0.00009 2.04440
R8 2.62386 -0.00011 -0.00014 -0.00006 -0.00020 2.62365
R9 2.04430 0.00003 -0.00006 0.00016 0.00010 2.04441
R10 2.62398 -0.00009 -0.00013 -0.00003 -0.00016 2.62381
R11 2.04431 0.00003 -0.00006 0.00015 0.00010 2.04440
R12 2.04431 0.00003 -0.00006 0.00015 0.00009 2.04440
A1 2.09441 -0.00001 -0.00000 -0.00002 -0.00002 2.09439
A2 2.09435 -0.00000 -0.00000 -0.00001 -0.00001 2.09434
A3 2.09443 0.00001 0.00000 0.00003 0.00003 2.09446
A4 2.09440 -0.00000 -0.00000 -0.00002 -0.00002 2.09438
A5 2.09432 0.00001 -0.00000 0.00008 0.00007 2.09439
A6 2.09446 -0.00001 0.00000 -0.00006 -0.00005 2.09441
A7 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441
A8 2.09449 -0.00001 0.00000 -0.00007 -0.00007 2.09442
A9 2.09433 0.00000 -0.00000 0.00003 0.00003 2.09435
A10 2.09441 -0.00001 -0.00000 -0.00002 -0.00002 2.09439
A11 2.09429 0.00002 -0.00000 0.00010 0.00009 2.09439
A12 2.09448 -0.00001 0.00000 -0.00008 -0.00007 2.09441
A13 2.09440 -0.00000 0.00000 -0.00002 -0.00002 2.09438
A14 2.09445 0.00000 0.00000 0.00001 0.00002 2.09447
A15 2.09433 0.00000 -0.00000 0.00001 0.00000 2.09434
A16 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441
A17 2.09446 -0.00001 0.00000 -0.00004 -0.00003 2.09442
A18 2.09436 -0.00000 -0.00000 -0.00001 -0.00001 2.09435
D1 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000
D2 -3.14157 -0.00000 -0.00000 -0.00003 -0.00003 3.14159
D3 3.14158 0.00000 -0.00001 0.00002 0.00001 -3.14159
D4 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000
D5 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000
D6 -3.14158 -0.00000 0.00000 -0.00002 -0.00001 3.14159
D7 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159
D8 0.00002 -0.00000 0.00001 -0.00003 -0.00002 -0.00000
D9 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001
D10 -3.14157 -0.00000 0.00000 -0.00004 -0.00003 3.14159
D11 3.14157 0.00000 0.00001 0.00002 0.00002 -3.14159
D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D13 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000
D14 -3.14159 -0.00000 -0.00001 0.00000 -0.00000 -3.14159
D15 3.14157 0.00000 -0.00000 0.00003 0.00003 -3.14159
D16 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00000
D17 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000
D18 3.14159 0.00000 0.00001 -0.00000 0.00000 3.14159
D19 3.14158 0.00000 -0.00000 0.00002 0.00002 -3.14159
D20 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000
D21 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000
D22 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159
D23 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14159
D24 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000
Item Value Threshold Converged?
Maximum Force 0.000163 0.000450 YES
RMS Force 0.000042 0.000300 YES
Maximum Displacement 0.000269 0.001800 YES
RMS Displacement 0.000087 0.001200 YES
Predicted change in Energy=-9.288180D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3886 -DE/DX = -0.0002 !
! R2 R(1,6) 1.3885 -DE/DX = -0.0001 !
! R3 R(1,7) 1.0818 -DE/DX = 0.0 !
! R4 R(2,3) 1.3884 -DE/DX = 0.0 !
! R5 R(2,8) 1.0818 -DE/DX = 0.0 !
! R6 R(3,4) 1.3886 -DE/DX = -0.0002 !
! R7 R(3,9) 1.0818 -DE/DX = 0.0 !
! R8 R(4,5) 1.3885 -DE/DX = -0.0001 !
! R9 R(4,10) 1.0818 -DE/DX = 0.0 !
! R10 R(5,6) 1.3885 -DE/DX = -0.0001 !
! R11 R(5,11) 1.0818 -DE/DX = 0.0 !
! R12 R(6,12) 1.0818 -DE/DX = 0.0 !
! A1 A(2,1,6) 120.001 -DE/DX = 0.0 !
! A2 A(2,1,7) 119.9972 -DE/DX = 0.0 !
! A3 A(6,1,7) 120.0018 -DE/DX = 0.0 !
! A4 A(1,2,3) 120.0005 -DE/DX = 0.0 !
! A5 A(1,2,8) 119.9957 -DE/DX = 0.0 !
! A6 A(3,2,8) 120.0038 -DE/DX = 0.0 !
! A7 A(2,3,4) 119.9985 -DE/DX = 0.0 !
! A8 A(2,3,9) 120.0054 -DE/DX = 0.0 !
! A9 A(4,3,9) 119.9961 -DE/DX = 0.0 !
! A10 A(3,4,5) 120.001 -DE/DX = 0.0 !
! A11 A(3,4,10) 119.9941 -DE/DX = 0.0 !
! A12 A(5,4,10) 120.0048 -DE/DX = 0.0 !
! A13 A(4,5,6) 120.0005 -DE/DX = 0.0 !
! A14 A(4,5,11) 120.0031 -DE/DX = 0.0 !
! A15 A(6,5,11) 119.9964 -DE/DX = 0.0 !
! A16 A(1,6,5) 119.9985 -DE/DX = 0.0 !
! A17 A(1,6,12) 120.0036 -DE/DX = 0.0 !
! A18 A(5,6,12) 119.9979 -DE/DX = 0.0 !
! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 !
! D2 D(6,1,2,8) 180.0014 -DE/DX = 0.0 !
! D3 D(7,1,2,3) -180.0006 -DE/DX = 0.0 !
! D4 D(7,1,2,8) 0.001 -DE/DX = 0.0 !
! D5 D(2,1,6,5) -0.0002 -DE/DX = 0.0 !
! D6 D(2,1,6,12) 180.0006 -DE/DX = 0.0 !
! D7 D(7,1,6,5) -179.9999 -DE/DX = 0.0 !
! D8 D(7,1,6,12) 0.001 -DE/DX = 0.0 !
! D9 D(1,2,3,4) 0.0004 -DE/DX = 0.0 !
! D10 D(1,2,3,9) 180.0015 -DE/DX = 0.0 !
! D11 D(8,2,3,4) -180.0012 -DE/DX = 0.0 !
! D12 D(8,2,3,9) -0.0001 -DE/DX = 0.0 !
! D13 D(2,3,4,5) -0.0002 -DE/DX = 0.0 !
! D14 D(2,3,4,10) -179.9997 -DE/DX = 0.0 !
! D15 D(9,3,4,5) -180.0013 -DE/DX = 0.0 !
! D16 D(9,3,4,10) -0.0008 -DE/DX = 0.0 !
! D17 D(3,4,5,6) -0.0002 -DE/DX = 0.0 !
! D18 D(3,4,5,11) 179.9997 -DE/DX = 0.0 !
! D19 D(10,4,5,6) -180.0007 -DE/DX = 0.0 !
! D20 D(10,4,5,11) -0.0008 -DE/DX = 0.0 !
! D21 D(4,5,6,1) 0.0004 -DE/DX = 0.0 !
! D22 D(4,5,6,12) 179.9996 -DE/DX = 0.0 !
! D23 D(11,5,6,1) 180.0005 -DE/DX = 0.0 !
! D24 D(11,5,6,12) -0.0003 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.205173 -2.291311 0.000059
2 6 0 0.183425 -2.291382 0.000510
3 6 0 0.877715 -1.089003 -0.000042
4 6 0 0.183459 0.113577 -0.001037
5 6 0 -1.205026 0.113647 -0.001484
6 6 0 -1.899373 -1.088829 -0.000940
7 1 0 -1.746075 -3.228175 0.000480
8 1 0 0.724208 -3.228318 0.001266
9 1 0 1.959516 -1.088965 0.000284
10 1 0 0.724486 1.050368 -0.001472
11 1 0 -1.745930 1.050513 -0.002254
12 1 0 -2.981173 -1.088725 -0.001281
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.388599 0.000000
3 C 2.404989 1.388436 0.000000
4 C 2.777010 2.404959 1.388593 0.000000
5 C 2.404959 2.777043 2.405033 1.388485 0.000000
6 C 1.388480 2.405033 2.777088 2.404988 1.388549
7 H 1.081799 2.144889 3.385311 3.858809 3.385338
8 H 2.144877 1.081802 2.144816 3.385362 3.858845
9 H 3.385394 2.144832 1.081800 2.144874 3.385352
10 H 3.858809 3.385269 2.144852 1.081799 2.144869
11 H 3.385294 3.858845 3.385417 2.144853 1.081802
12 H 2.144852 3.385420 3.858888 3.385325 2.144854
6 7 8 9 10
6 C 0.000000
7 H 2.144831 0.000000
8 H 3.385350 2.470283 0.000000
9 H 3.858889 4.278740 2.470388 0.000000
10 H 3.385380 4.940607 4.278687 2.470233 0.000000
11 H 2.144839 4.278689 4.940647 4.278750 2.470416
12 H 1.081800 2.470367 4.278751 4.940689 4.278741
11 12
11 H 0.000000
12 H 2.470256 0.000000
Stoichiometry C6H6
Framework group C1[X(C6H6)]
Deg. of freedom 30
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 -0.347635 -1.344283 0.000001
2 6 0 0.990447 -0.973144 0.000006
3 6 0 1.338042 0.371078 0.000002
4 6 0 0.347571 1.344299 0.000001
5 6 0 -0.990401 0.973190 0.000000
6 6 0 -1.338024 -0.371141 -0.000004
7 1 0 -0.618403 -2.391648 -0.000005
8 1 0 1.762015 -1.731416 -0.000013
9 1 0 2.380461 0.660308 -0.000019
10 1 0 0.618479 2.391628 -0.000007
11 1 0 -1.762068 1.731362 0.000005
12 1 0 -2.380482 -0.660234 0.000002
---------------------------------------------------------------------
Rotational constants (GHZ): 5.7523625 5.7519992 2.8760904
**********************************************************************
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) (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)
(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) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -10.54194 -10.54159 -10.54159 -10.54077 -10.54076
Alpha occ. eigenvalues -- -10.54037 -0.96135 -0.84373 -0.84372 -0.68641
Alpha occ. eigenvalues -- -0.68640 -0.60199 -0.53325 -0.51413 -0.48884
Alpha occ. eigenvalues -- -0.48882 -0.44144 -0.40273 -0.40272 -0.30932
Alpha occ. eigenvalues -- -0.30930
Alpha virt. eigenvalues -- 0.02282 0.02283 0.08257 0.11329 0.11330
Alpha virt. eigenvalues -- 0.13877 0.13877 0.15501 0.17825 0.19266
Alpha virt. eigenvalues -- 0.24073 0.24449 0.24874 0.24874 0.26201
Alpha virt. eigenvalues -- 0.26201 0.28324 0.28324 0.30868 0.30868
Alpha virt. eigenvalues -- 0.36657 0.36658 0.36826 0.39611 0.39612
Alpha virt. eigenvalues -- 0.41683 0.44687 0.44981 0.44981 0.45802
Alpha virt. eigenvalues -- 0.47363 0.47364 0.48548 0.49400 0.52176
Alpha virt. eigenvalues -- 0.53596 0.53598 0.54487 0.54489 0.67723
Alpha virt. eigenvalues -- 0.67724 0.69406 0.71351 0.71353 0.72666
Alpha virt. eigenvalues -- 0.74008 0.78795 0.78795 0.80542 0.80543
Alpha virt. eigenvalues -- 0.84743 0.84971 0.91017 0.93895 0.96919
Alpha virt. eigenvalues -- 0.98967 0.98968 1.02487 1.02488 1.02754
Alpha virt. eigenvalues -- 1.03387 1.03388 1.12121 1.12122 1.12375
Alpha virt. eigenvalues -- 1.12376 1.21401 1.21401 1.21798 1.22647
Alpha virt. eigenvalues -- 1.22648 1.24704 1.29062 1.32186 1.32187
Alpha virt. eigenvalues -- 1.33101 1.33102 1.38034 1.38035 1.40128
Alpha virt. eigenvalues -- 1.40130 1.40649 1.47672 1.51731 1.51870
Alpha virt. eigenvalues -- 1.51870 1.53014 1.56168 1.56168 1.60453
Alpha virt. eigenvalues -- 1.61094 1.61095 1.63492 1.71550 1.71550
Alpha virt. eigenvalues -- 1.80552 1.80554 1.82117 1.82122 1.90347
Alpha virt. eigenvalues -- 1.92278 1.93694 1.93695 1.97513 1.98748
Alpha virt. eigenvalues -- 2.06192 2.06195 2.13157 2.29153 2.31969
Alpha virt. eigenvalues -- 2.31972 2.32671 2.39298 2.39302 2.40526
Alpha virt. eigenvalues -- 2.40529 2.52548 2.55357 2.62404 2.64771
Alpha virt. eigenvalues -- 2.64773 2.69326 2.72127 2.72127 2.75386
Alpha virt. eigenvalues -- 2.77470 2.77472 2.81260 2.81261 2.82493
Alpha virt. eigenvalues -- 2.82496 2.91427 2.93123 2.93125 2.98843
Alpha virt. eigenvalues -- 3.03474 3.03475 3.04431 3.05544 3.05547
Alpha virt. eigenvalues -- 3.07396 3.07398 3.08425 3.12512 3.12513
Alpha virt. eigenvalues -- 3.13016 3.13017 3.13238 3.18299 3.18300
Alpha virt. eigenvalues -- 3.24907 3.28701 3.28703 3.29099 3.29101
Alpha virt. eigenvalues -- 3.32085 3.33968 3.34424 3.38018 3.38021
Alpha virt. eigenvalues -- 3.39701 3.39703 3.40704 3.49598 3.49601
Alpha virt. eigenvalues -- 3.53224 3.53225 3.55008 3.57118 3.59097
Alpha virt. eigenvalues -- 3.69924 3.70414 3.72787 3.73746 3.73747
Alpha virt. eigenvalues -- 3.74933 3.74936 3.75992 3.77503 3.78759
Alpha virt. eigenvalues -- 3.79016 3.79017 3.85401 3.85404 3.85792
Alpha virt. eigenvalues -- 3.85793 3.94548 3.94550 4.01685 4.04877
Alpha virt. eigenvalues -- 4.04881 4.09215 4.11870 4.11872 4.15126
Alpha virt. eigenvalues -- 4.18022 4.19026 4.19030 4.23593 4.23594
Alpha virt. eigenvalues -- 4.26088 4.26088 4.27273 4.27278 4.27314
Alpha virt. eigenvalues -- 4.43350 4.43353 4.51175 4.56903 4.59165
Alpha virt. eigenvalues -- 4.59170 4.59949 4.59951 4.61322 4.68152
Alpha virt. eigenvalues -- 4.72516 4.72523 4.72884 4.72887 4.75701
Alpha virt. eigenvalues -- 4.84506 4.96079 4.96080 5.01217 5.08566
Alpha virt. eigenvalues -- 5.08568 5.16856 5.16908 5.16909 5.30664
Alpha virt. eigenvalues -- 5.30664 5.40716 5.43475 5.47051 5.47054
Alpha virt. eigenvalues -- 5.51398 5.72308 5.72310 5.73245 6.09375
Alpha virt. eigenvalues -- 6.09377 6.13931 6.69835 22.52153 23.26951
Alpha virt. eigenvalues -- 23.26962 23.36660 23.36669 24.21660
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.851217 0.529719 -0.054170 -0.041983 -0.054170 0.529882
2 C 0.529719 4.851093 0.529822 -0.054170 -0.042003 -0.054156
3 C -0.054170 0.529822 4.851198 0.529759 -0.054156 -0.041981
4 C -0.041983 -0.054170 0.529759 4.851219 0.529841 -0.054170
5 C -0.054170 -0.042003 -0.054156 0.529841 4.851093 0.529700
6 C 0.529882 -0.054156 -0.041981 -0.054170 0.529700 4.851196
7 H 0.408880 -0.023394 0.002373 0.000590 0.002377 -0.023387
8 H -0.023394 0.408897 -0.023377 0.002376 0.000590 0.002373
9 H 0.002375 -0.023372 0.408885 -0.023397 0.002373 0.000590
10 H 0.000590 0.002375 -0.023403 0.408880 -0.023377 0.002375
11 H 0.002373 0.000590 0.002375 -0.023378 0.408897 -0.023393
12 H -0.023381 0.002375 0.000590 0.002373 -0.023389 0.408885
7 8 9 10 11 12
1 C 0.408880 -0.023394 0.002375 0.000590 0.002373 -0.023381
2 C -0.023394 0.408897 -0.023372 0.002375 0.000590 0.002375
3 C 0.002373 -0.023377 0.408885 -0.023403 0.002375 0.000590
4 C 0.000590 0.002376 -0.023397 0.408880 -0.023378 0.002373
5 C 0.002377 0.000590 0.002373 -0.023377 0.408897 -0.023389
6 C -0.023387 0.002373 0.000590 0.002375 -0.023393 0.408885
7 H 0.510094 -0.002419 -0.000324 0.000087 -0.000324 -0.002422
8 H -0.002419 0.510059 -0.002423 -0.000324 0.000087 -0.000324
9 H -0.000324 -0.002423 0.510066 -0.002419 -0.000324 0.000087
10 H 0.000087 -0.000324 -0.002419 0.510094 -0.002422 -0.000324
11 H -0.000324 0.000087 -0.000324 -0.002422 0.510059 -0.002420
12 H -0.002422 -0.000324 0.000087 -0.000324 -0.002420 0.510067
Mulliken charges:
1
1 C -0.127938
2 C -0.127776
3 C -0.127916
4 C -0.127940
5 C -0.127777
6 C -0.127915
7 H 0.127869
8 H 0.127880
9 H 0.127883
10 H 0.127869
11 H 0.127880
12 H 0.127883
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.000070
2 C 0.000103
3 C -0.000033
4 C -0.000071
5 C 0.000103
6 C -0.000032
Electronic spatial extent (au): <R**2>= 455.6609
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= -31.8572 YY= -31.8579 ZZ= -39.9147
XY= 0.0003 XZ= -0.0001 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.6860 YY= 2.6854 ZZ= -5.3714
XY= 0.0003 XZ= -0.0001 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0013 YYY= -0.0012 ZZZ= -0.0000 XYY= 0.0013
XXY= 0.0012 XXZ= -0.0001 XZZ= -0.0000 YZZ= -0.0000
YYZ= -0.0001 XYZ= -0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -270.8268 YYYY= -270.8175 ZZZZ= -47.2609 XXXY= 0.0015
XXXZ= -0.0006 YYYX= 0.0014 YYYZ= 0.0001 ZZZX= -0.0001
ZZZY= 0.0000 XXYY= -90.2739 XXZZ= -63.5194 YYZZ= -63.5171
XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= 0.0001
N-N= 2.043398059786D+02 E-N=-9.468628929593D+02 KE= 2.310482879041D+02
1\1\GINC-SHAS0607\FOpt\RM062X\def2TZVPP\C6H6\JVALEGRE@COLOSTATE.EDU\04
-Jan-2019\0\\# opt=maxcycles=200 freq=noraman m062x geom=connectivity
def2tzvpp empiricaldispersion=gd3\\Benzene\\0,1\C,-1.2051732785,-2.291
3109356,0.0000590429\C,0.1834252845,-2.2913824449,0.0005101295\C,0.877
7153167,-1.0890028275,-0.0000422689\C,0.1834591109,0.1135765014,-0.001
037091\C,-1.2050263097,0.1136474174,-0.0014838126\C,-1.8993727251,-1.0
888291571,-0.0009401615\H,-1.7460749583,-3.2281746789,0.0004802033\H,0
.7242077789,-3.2283183032,0.0012657975\H,1.959515588,-1.0889653018,0.0
002844394\H,0.7244855753,1.0503681964,-0.0014722276\H,-1.7459300155,1.
0505132862,-0.002253942\H,-2.9811729672,-1.0887250724,-0.001281109\\Ve
rsion=ES64L-G16RevA.03\State=1-A\HF=-232.2272011\RMSD=8.662e-09\RMSF=6
.627e-05\Dipole=-0.0000017,-0.0000048,-0.0000108\Quadrupole=1.9970876,
1.9964292,-3.9935167,0.0000657,0.0018632,-0.0038138\PG=C01 [X(C6H6)]\\
@
NATURE REVEALS EVERY SECRET ONCE.
- RALPH WALDO EMERSON
Job cpu time: 0 days 0 hours 27 minutes 21.0 seconds.
Elapsed time: 0 days 0 hours 1 minutes 37.0 seconds.
File lengths (MBytes): RWF= 152 Int= 0 D2E= 0 Chk= 16 Scr= 16
Normal termination of Gaussian 16 at Fri Jan 4 17:33:58 2019.
Link1: Proceeding to internal job step number 2.
---------------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPP Freq
---------------------------------------------------------------------
1/6=200,10=4,29=7,30=1,38=1,40=1/1,3;
2/12=2,40=1/2;
3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,116=1,124=31,140=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;
1/6=200,10=4,30=1/3;
99//99;
Structure from the checkpoint file: "Inaawsadcnloang.chk"
-------
Benzene
-------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file. (old form).
C,0,-1.2051732785,-2.2913109356,0.0000590429
C,0,0.1834252845,-2.2913824449,0.0005101295
C,0,0.8777153167,-1.0890028275,-0.0000422689
C,0,0.1834591109,0.1135765014,-0.001037091
C,0,-1.2050263097,0.1136474174,-0.0014838126
C,0,-1.8993727251,-1.0888291571,-0.0009401615
H,0,-1.7460749583,-3.2281746789,0.0004802033
H,0,0.7242077789,-3.2283183032,0.0012657975
H,0,1.959515588,-1.0889653018,0.0002844394
H,0,0.7244855753,1.0503681964,-0.0014722276
H,0,-1.7459300155,1.0505132862,-0.002253942
H,0,-2.9811729672,-1.0887250724,-0.001281109
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3886 calculate D2E/DX2 analytically !
! R2 R(1,6) 1.3885 calculate D2E/DX2 analytically !
! R3 R(1,7) 1.0818 calculate D2E/DX2 analytically !
! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically !
! R5 R(2,8) 1.0818 calculate D2E/DX2 analytically !
! R6 R(3,4) 1.3886 calculate D2E/DX2 analytically !
! R7 R(3,9) 1.0818 calculate D2E/DX2 analytically !
! R8 R(4,5) 1.3885 calculate D2E/DX2 analytically !
! R9 R(4,10) 1.0818 calculate D2E/DX2 analytically !
! R10 R(5,6) 1.3885 calculate D2E/DX2 analytically !
! R11 R(5,11) 1.0818 calculate D2E/DX2 analytically !
! R12 R(6,12) 1.0818 calculate D2E/DX2 analytically !
! A1 A(2,1,6) 120.001 calculate D2E/DX2 analytically !
! A2 A(2,1,7) 119.9972 calculate D2E/DX2 analytically !
! A3 A(6,1,7) 120.0018 calculate D2E/DX2 analytically !
! A4 A(1,2,3) 120.0005 calculate D2E/DX2 analytically !
! A5 A(1,2,8) 119.9957 calculate D2E/DX2 analytically !
! A6 A(3,2,8) 120.0038 calculate D2E/DX2 analytically !
! A7 A(2,3,4) 119.9985 calculate D2E/DX2 analytically !
! A8 A(2,3,9) 120.0054 calculate D2E/DX2 analytically !
! A9 A(4,3,9) 119.9961 calculate D2E/DX2 analytically !
! A10 A(3,4,5) 120.001 calculate D2E/DX2 analytically !
! A11 A(3,4,10) 119.9941 calculate D2E/DX2 analytically !
! A12 A(5,4,10) 120.0048 calculate D2E/DX2 analytically !
! A13 A(4,5,6) 120.0005 calculate D2E/DX2 analytically !
! A14 A(4,5,11) 120.0031 calculate D2E/DX2 analytically !
! A15 A(6,5,11) 119.9964 calculate D2E/DX2 analytically !
! A16 A(1,6,5) 119.9985 calculate D2E/DX2 analytically !
! A17 A(1,6,12) 120.0036 calculate D2E/DX2 analytically !
! A18 A(5,6,12) 119.9979 calculate D2E/DX2 analytically !
! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically !
! D2 D(6,1,2,8) -179.9986 calculate D2E/DX2 analytically !
! D3 D(7,1,2,3) 179.9994 calculate D2E/DX2 analytically !
! D4 D(7,1,2,8) 0.001 calculate D2E/DX2 analytically !
! D5 D(2,1,6,5) -0.0002 calculate D2E/DX2 analytically !
! D6 D(2,1,6,12) -179.9994 calculate D2E/DX2 analytically !
! D7 D(7,1,6,5) -179.9999 calculate D2E/DX2 analytically !
! D8 D(7,1,6,12) 0.001 calculate D2E/DX2 analytically !
! D9 D(1,2,3,4) 0.0004 calculate D2E/DX2 analytically !
! D10 D(1,2,3,9) -179.9985 calculate D2E/DX2 analytically !
! D11 D(8,2,3,4) 179.9988 calculate D2E/DX2 analytically !
! D12 D(8,2,3,9) -0.0001 calculate D2E/DX2 analytically !
! D13 D(2,3,4,5) -0.0002 calculate D2E/DX2 analytically !
! D14 D(2,3,4,10) -179.9997 calculate D2E/DX2 analytically !
! D15 D(9,3,4,5) 179.9987 calculate D2E/DX2 analytically !
! D16 D(9,3,4,10) -0.0008 calculate D2E/DX2 analytically !
! D17 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically !
! D18 D(3,4,5,11) 179.9997 calculate D2E/DX2 analytically !
! D19 D(10,4,5,6) 179.9993 calculate D2E/DX2 analytically !
! D20 D(10,4,5,11) -0.0008 calculate D2E/DX2 analytically !
! D21 D(4,5,6,1) 0.0004 calculate D2E/DX2 analytically !
! D22 D(4,5,6,12) 179.9996 calculate D2E/DX2 analytically !
! D23 D(11,5,6,1) -179.9995 calculate D2E/DX2 analytically !
! D24 D(11,5,6,12) -0.0003 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 -1.205173 -2.291311 0.000059
2 6 0 0.183425 -2.291382 0.000510
3 6 0 0.877715 -1.089003 -0.000042
4 6 0 0.183459 0.113577 -0.001037
5 6 0 -1.205026 0.113647 -0.001484
6 6 0 -1.899373 -1.088829 -0.000940
7 1 0 -1.746075 -3.228175 0.000480
8 1 0 0.724208 -3.228318 0.001266
9 1 0 1.959516 -1.088965 0.000284
10 1 0 0.724486 1.050368 -0.001472
11 1 0 -1.745930 1.050513 -0.002254
12 1 0 -2.981173 -1.088725 -0.001281
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.388599 0.000000
3 C 2.404989 1.388436 0.000000
4 C 2.777010 2.404959 1.388593 0.000000
5 C 2.404959 2.777043 2.405033 1.388485 0.000000
6 C 1.388480 2.405033 2.777088 2.404988 1.388549
7 H 1.081799 2.144889 3.385311 3.858809 3.385338
8 H 2.144877 1.081802 2.144816 3.385362 3.858845
9 H 3.385394 2.144832 1.081800 2.144874 3.385352
10 H 3.858809 3.385269 2.144852 1.081799 2.144869
11 H 3.385294 3.858845 3.385417 2.144853 1.081802
12 H 2.144852 3.385420 3.858888 3.385325 2.144854
6 7 8 9 10
6 C 0.000000
7 H 2.144831 0.000000
8 H 3.385350 2.470283 0.000000
9 H 3.858889 4.278740 2.470388 0.000000
10 H 3.385380 4.940607 4.278687 2.470233 0.000000
11 H 2.144839 4.278689 4.940647 4.278750 2.470416
12 H 1.081800 2.470367 4.278751 4.940689 4.278741
11 12
11 H 0.000000
12 H 2.470256 0.000000
Stoichiometry C6H6
Framework group C1[X(C6H6)]
Deg. of freedom 30
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 -0.347635 -1.344283 0.000001
2 6 0 0.990447 -0.973144 0.000006
3 6 0 1.338042 0.371078 0.000002
4 6 0 0.347571 1.344299 0.000001
5 6 0 -0.990401 0.973190 0.000000
6 6 0 -1.338024 -0.371141 -0.000004
7 1 0 -0.618403 -2.391648 -0.000005
8 1 0 1.762015 -1.731416 -0.000013
9 1 0 2.380461 0.660308 -0.000019
10 1 0 0.618479 2.391628 -0.000007
11 1 0 -1.762068 1.731362 0.000005
12 1 0 -2.380482 -0.660234 0.000002
---------------------------------------------------------------------
Rotational constants (GHZ): 5.7523625 5.7519992 2.8760904
Standard basis: def2TZVPP (5D, 7F)
There are 306 symmetry adapted cartesian basis functions of A symmetry.
There are 270 symmetry adapted basis functions of A symmetry.
270 basis functions, 408 primitive gaussians, 306 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 204.3399332380 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 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.
Nuclear repulsion after empirical dispersion term = 204.3398059786 Hartrees.
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 270 RedAO= T EigKep= 9.95D-06 NBF= 270
NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270
Initial guess from the checkpoint file: "Inaawsadcnloang.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg.
Keep R1 ints in memory in canonical form, NReq=696554761.
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(RM062X) = -232.227201096 A.U. after 1 cycles
NFock= 1 Conv=0.69D-08 -V/T= 2.0051
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 270
NBasis= 270 NAE= 21 NBE= 21 NFC= 0 NFV= 0
NROrb= 270 NOA= 21 NOB= 21 NVA= 249 NVB= 249
**** Warning!!: The largest alpha MO coefficient is 0.73066373D+02
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 13 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=111111111111
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=696482876.
There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
36 vectors produced by pass 0 Test12= 1.34D-14 2.56D-09 XBig12= 5.56D+01 3.91D+00.
AX will form 36 AO Fock derivatives at one time.
36 vectors produced by pass 1 Test12= 1.34D-14 2.56D-09 XBig12= 5.41D+00 4.83D-01.
36 vectors produced by pass 2 Test12= 1.34D-14 2.56D-09 XBig12= 7.37D-02 6.35D-02.
36 vectors produced by pass 3 Test12= 1.34D-14 2.56D-09 XBig12= 4.87D-04 5.57D-03.
36 vectors produced by pass 4 Test12= 1.34D-14 2.56D-09 XBig12= 2.18D-06 3.10D-04.
36 vectors produced by pass 5 Test12= 1.34D-14 2.56D-09 XBig12= 6.34D-09 1.65D-05.
29 vectors produced by pass 6 Test12= 1.34D-14 2.56D-09 XBig12= 2.57D-11 1.76D-06.
7 vectors produced by pass 7 Test12= 1.34D-14 2.56D-09 XBig12= 1.13D-13 1.19D-07.
3 vectors produced by pass 8 Test12= 1.34D-14 2.56D-09 XBig12= 2.66D-16 5.81D-09.
InvSVY: IOpt=1 It= 1 EMax= 3.81D-15
Solved reduced A of dimension 255 with 39 vectors.
Isotropic polarizability for W= 0.000000 64.42 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) (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)
(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) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -10.54194 -10.54159 -10.54159 -10.54077 -10.54076
Alpha occ. eigenvalues -- -10.54037 -0.96135 -0.84373 -0.84372 -0.68641
Alpha occ. eigenvalues -- -0.68640 -0.60199 -0.53325 -0.51413 -0.48884
Alpha occ. eigenvalues -- -0.48882 -0.44144 -0.40273 -0.40272 -0.30932
Alpha occ. eigenvalues -- -0.30930
Alpha virt. eigenvalues -- 0.02282 0.02283 0.08257 0.11329 0.11330
Alpha virt. eigenvalues -- 0.13877 0.13877 0.15501 0.17825 0.19266
Alpha virt. eigenvalues -- 0.24073 0.24449 0.24874 0.24874 0.26201
Alpha virt. eigenvalues -- 0.26201 0.28324 0.28324 0.30868 0.30868
Alpha virt. eigenvalues -- 0.36657 0.36658 0.36826 0.39611 0.39612
Alpha virt. eigenvalues -- 0.41683 0.44687 0.44981 0.44981 0.45802
Alpha virt. eigenvalues -- 0.47363 0.47364 0.48548 0.49400 0.52176
Alpha virt. eigenvalues -- 0.53596 0.53598 0.54487 0.54489 0.67723
Alpha virt. eigenvalues -- 0.67724 0.69406 0.71351 0.71353 0.72666
Alpha virt. eigenvalues -- 0.74008 0.78795 0.78795 0.80542 0.80543
Alpha virt. eigenvalues -- 0.84743 0.84971 0.91017 0.93895 0.96919
Alpha virt. eigenvalues -- 0.98967 0.98968 1.02487 1.02488 1.02754
Alpha virt. eigenvalues -- 1.03387 1.03388 1.12121 1.12122 1.12375
Alpha virt. eigenvalues -- 1.12376 1.21401 1.21401 1.21798 1.22647
Alpha virt. eigenvalues -- 1.22648 1.24704 1.29062 1.32186 1.32187
Alpha virt. eigenvalues -- 1.33101 1.33102 1.38034 1.38035 1.40128
Alpha virt. eigenvalues -- 1.40130 1.40649 1.47672 1.51731 1.51870
Alpha virt. eigenvalues -- 1.51870 1.53014 1.56168 1.56168 1.60453
Alpha virt. eigenvalues -- 1.61094 1.61095 1.63492 1.71550 1.71550
Alpha virt. eigenvalues -- 1.80552 1.80554 1.82117 1.82122 1.90347
Alpha virt. eigenvalues -- 1.92278 1.93694 1.93695 1.97513 1.98748
Alpha virt. eigenvalues -- 2.06192 2.06195 2.13157 2.29153 2.31969
Alpha virt. eigenvalues -- 2.31972 2.32671 2.39298 2.39302 2.40526
Alpha virt. eigenvalues -- 2.40529 2.52548 2.55357 2.62404 2.64771
Alpha virt. eigenvalues -- 2.64773 2.69326 2.72127 2.72127 2.75386
Alpha virt. eigenvalues -- 2.77470 2.77472 2.81260 2.81261 2.82493
Alpha virt. eigenvalues -- 2.82496 2.91427 2.93123 2.93125 2.98843
Alpha virt. eigenvalues -- 3.03474 3.03475 3.04431 3.05544 3.05547
Alpha virt. eigenvalues -- 3.07396 3.07398 3.08425 3.12512 3.12513
Alpha virt. eigenvalues -- 3.13016 3.13017 3.13238 3.18299 3.18300
Alpha virt. eigenvalues -- 3.24907 3.28701 3.28703 3.29099 3.29101
Alpha virt. eigenvalues -- 3.32085 3.33968 3.34424 3.38018 3.38021
Alpha virt. eigenvalues -- 3.39701 3.39703 3.40704 3.49598 3.49601
Alpha virt. eigenvalues -- 3.53224 3.53225 3.55008 3.57118 3.59097
Alpha virt. eigenvalues -- 3.69924 3.70414 3.72787 3.73746 3.73747
Alpha virt. eigenvalues -- 3.74933 3.74936 3.75992 3.77503 3.78759
Alpha virt. eigenvalues -- 3.79016 3.79017 3.85401 3.85404 3.85792
Alpha virt. eigenvalues -- 3.85793 3.94548 3.94550 4.01685 4.04877
Alpha virt. eigenvalues -- 4.04881 4.09215 4.11870 4.11872 4.15126
Alpha virt. eigenvalues -- 4.18022 4.19026 4.19030 4.23593 4.23594
Alpha virt. eigenvalues -- 4.26088 4.26088 4.27273 4.27278 4.27314
Alpha virt. eigenvalues -- 4.43350 4.43353 4.51175 4.56903 4.59165
Alpha virt. eigenvalues -- 4.59170 4.59949 4.59951 4.61322 4.68152
Alpha virt. eigenvalues -- 4.72516 4.72524 4.72884 4.72887 4.75701
Alpha virt. eigenvalues -- 4.84506 4.96079 4.96080 5.01217 5.08566
Alpha virt. eigenvalues -- 5.08568 5.16856 5.16908 5.16909 5.30664
Alpha virt. eigenvalues -- 5.30664 5.40716 5.43475 5.47051 5.47054
Alpha virt. eigenvalues -- 5.51398 5.72308 5.72310 5.73245 6.09375
Alpha virt. eigenvalues -- 6.09377 6.13931 6.69835 22.52153 23.26951
Alpha virt. eigenvalues -- 23.26962 23.36660 23.36669 24.21660
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.851219 0.529719 -0.054170 -0.041983 -0.054170 0.529881
2 C 0.529719 4.851094 0.529822 -0.054170 -0.042003 -0.054156
3 C -0.054170 0.529822 4.851198 0.529760 -0.054156 -0.041981
4 C -0.041983 -0.054170 0.529760 4.851217 0.529841 -0.054170
5 C -0.054170 -0.042003 -0.054156 0.529841 4.851091 0.529701
6 C 0.529881 -0.054156 -0.041981 -0.054170 0.529701 4.851198
7 H 0.408880 -0.023394 0.002373 0.000590 0.002377 -0.023387
8 H -0.023394 0.408897 -0.023377 0.002376 0.000590 0.002373
9 H 0.002375 -0.023372 0.408885 -0.023397 0.002373 0.000590
10 H 0.000590 0.002375 -0.023403 0.408880 -0.023377 0.002375
11 H 0.002373 0.000590 0.002375 -0.023378 0.408897 -0.023393
12 H -0.023381 0.002375 0.000590 0.002373 -0.023389 0.408885
7 8 9 10 11 12
1 C 0.408880 -0.023394 0.002375 0.000590 0.002373 -0.023381
2 C -0.023394 0.408897 -0.023372 0.002375 0.000590 0.002375
3 C 0.002373 -0.023377 0.408885 -0.023403 0.002375 0.000590
4 C 0.000590 0.002376 -0.023397 0.408880 -0.023378 0.002373
5 C 0.002377 0.000590 0.002373 -0.023377 0.408897 -0.023389
6 C -0.023387 0.002373 0.000590 0.002375 -0.023393 0.408885
7 H 0.510094 -0.002419 -0.000324 0.000087 -0.000324 -0.002422
8 H -0.002419 0.510058 -0.002423 -0.000324 0.000087 -0.000324
9 H -0.000324 -0.002423 0.510067 -0.002419 -0.000324 0.000087
10 H 0.000087 -0.000324 -0.002419 0.510094 -0.002422 -0.000324
11 H -0.000324 0.000087 -0.000324 -0.002422 0.510059 -0.002420
12 H -0.002422 -0.000324 0.000087 -0.000324 -0.002420 0.510066
Mulliken charges:
1
1 C -0.127940
2 C -0.127777
3 C -0.127916
4 C -0.127938
5 C -0.127775
6 C -0.127917
7 H 0.127869
8 H 0.127880
9 H 0.127883
10 H 0.127869
11 H 0.127879
12 H 0.127883
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.000071
2 C 0.000103
3 C -0.000033
4 C -0.000069
5 C 0.000105
6 C -0.000034
APT charges:
1
1 C -0.036798
2 C -0.036867
3 C -0.036598
4 C -0.036796
5 C -0.036865
6 C -0.036598
7 H 0.036746
8 H 0.036814
9 H 0.036702
10 H 0.036745
11 H 0.036813
12 H 0.036703
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 C -0.000052
2 C -0.000053
3 C 0.000104
4 C -0.000051
5 C -0.000052
6 C 0.000104
Electronic spatial extent (au): <R**2>= 455.6609
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= -31.8572 YY= -31.8579 ZZ= -39.9147
XY= 0.0003 XZ= -0.0001 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.6860 YY= 2.6854 ZZ= -5.3714
XY= 0.0003 XZ= -0.0001 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0013 YYY= -0.0012 ZZZ= -0.0000 XYY= 0.0013
XXY= 0.0012 XXZ= -0.0001 XZZ= -0.0000 YZZ= 0.0000
YYZ= -0.0001 XYZ= -0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -270.8268 YYYY= -270.8175 ZZZZ= -47.2609 XXXY= 0.0015
XXXZ= -0.0006 YYYX= 0.0014 YYYZ= 0.0001 ZZZX= -0.0001
ZZZY= 0.0000 XXYY= -90.2739 XXZZ= -63.5194 YYZZ= -63.5172
XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= 0.0001
N-N= 2.043398059786D+02 E-N=-9.468628914274D+02 KE= 2.310482874557D+02
Exact polarizability: 77.048 -0.005 77.026 0.000 -0.000 39.173
Approx polarizability: 101.177 -0.000 101.175 0.000 -0.000 52.006
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198.
LDataN: DoStor=T MaxTD1= 8 Len= 415
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 --- -11.0342 -0.0006 -0.0005 -0.0003 24.9455 29.2271
Low frequencies --- 413.5004 413.9281 620.1871
Diagonal vibrational polarizability:
0.2666551 0.2668961 6.2765084
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 -- 413.5004 413.9281 620.1868
Red. masses -- 2.8346 2.8435 6.0390
Frc consts -- 0.2856 0.2871 1.3686
IR Inten -- 0.0018 0.0001 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 -0.07 -0.00 0.00 0.22 -0.01 -0.32 -0.00
2 6 -0.00 0.00 0.23 0.00 0.00 -0.05 -0.11 -0.11 0.00
3 6 -0.00 -0.00 -0.16 -0.00 -0.00 -0.18 -0.32 -0.01 -0.00
4 6 0.00 -0.00 -0.07 -0.00 0.00 0.22 0.01 0.32 0.00
5 6 -0.00 -0.00 0.23 0.00 -0.00 -0.05 0.11 0.11 -0.00
6 6 0.00 0.00 -0.16 0.00 -0.00 -0.18 0.32 0.01 0.00
7 1 0.00 0.00 -0.16 -0.00 -0.00 0.50 -0.19 -0.28 -0.00
8 1 0.00 -0.00 0.52 -0.00 -0.00 -0.11 0.16 0.17 -0.00
9 1 -0.00 -0.00 -0.35 -0.00 0.00 -0.39 -0.27 -0.19 -0.00
10 1 -0.00 -0.00 -0.16 -0.00 0.00 0.50 0.19 0.28 -0.00
11 1 -0.00 -0.00 0.52 0.00 -0.00 -0.11 -0.16 -0.17 -0.00
12 1 -0.00 -0.00 -0.35 -0.00 -0.00 -0.39 0.27 0.19 0.00
4 5 6
A A A
Frequencies -- 620.8187 695.9032 733.5717
Red. masses -- 6.0525 1.0849 3.3317
Frc consts -- 1.3744 0.3095 1.0563
IR Inten -- 0.0000 112.9411 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.17 -0.14 0.00 0.00 -0.00 -0.03 0.00 0.00 -0.19
2 6 -0.26 0.25 -0.00 0.00 -0.00 -0.04 -0.00 0.00 0.19
3 6 0.14 0.18 0.00 -0.00 -0.00 -0.03 0.00 -0.00 -0.19
4 6 0.17 0.14 -0.00 -0.00 0.00 -0.03 0.00 0.00 0.19
5 6 0.26 -0.25 0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.19
6 6 -0.14 -0.18 -0.00 0.00 0.00 -0.03 -0.00 -0.00 0.19
7 1 0.15 -0.22 0.00 -0.00 -0.00 0.41 0.00 0.00 -0.36
8 1 -0.26 0.25 0.00 0.00 -0.00 0.41 0.00 -0.00 0.37
9 1 0.23 -0.14 0.00 0.00 0.00 0.41 -0.00 -0.00 -0.36
10 1 -0.15 0.22 0.00 0.00 0.00 0.41 -0.00 0.00 0.36
11 1 0.26 -0.25 0.00 -0.00 -0.00 0.41 0.00 0.00 -0.37
12 1 -0.23 0.14 0.00 0.00 0.00 0.41 -0.00 -0.00 0.36
7 8 9
A A A
Frequencies -- 881.2289 884.2077 1012.0113
Red. masses -- 1.2479 1.2479 1.3836
Frc consts -- 0.5710 0.5748 0.8349
IR Inten -- 0.0000 0.0000 0.0060
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.04 0.00 0.00 -0.07 -0.00 -0.00 0.06
2 6 0.00 -0.00 0.09 0.00 -0.00 0.00 -0.00 0.00 -0.11
3 6 -0.00 -0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05
4 6 0.00 0.00 -0.04 0.00 0.00 0.07 -0.00 -0.00 0.06
5 6 0.00 0.00 -0.09 0.00 -0.00 -0.00 -0.00 0.00 -0.11
6 6 -0.00 -0.00 -0.04 -0.00 0.00 -0.07 0.00 0.00 0.05
7 1 0.00 0.00 -0.29 -0.00 -0.00 0.49 0.00 -0.00 -0.30
8 1 -0.00 0.00 -0.57 0.00 0.00 -0.01 -0.00 0.00 0.56
9 1 -0.00 -0.00 -0.27 -0.00 -0.00 -0.50 0.00 0.00 -0.27
10 1 0.00 0.00 0.29 0.00 -0.00 -0.49 -0.00 -0.00 -0.30
11 1 0.00 -0.00 0.57 -0.00 -0.00 0.01 -0.00 0.00 0.56
12 1 0.00 0.00 0.27 0.00 0.00 0.50 0.00 0.00 -0.27
10 11 12
A A A
Frequencies -- 1013.8222 1021.5723 1032.8428
Red. masses -- 1.3812 6.5268 6.0120
Frc consts -- 0.8365 4.0132 3.7786
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 0.09 0.07 0.28 -0.00 -0.07 -0.27 0.00
2 6 0.00 -0.00 0.00 0.21 -0.20 -0.00 0.20 -0.19 0.00
3 6 -0.00 -0.00 -0.09 -0.28 -0.08 0.00 0.27 0.07 -0.00
4 6 0.00 0.00 0.09 0.07 0.28 -0.00 0.07 0.27 -0.00
5 6 0.00 -0.00 0.00 0.21 -0.20 -0.00 -0.20 0.19 0.00
6 6 -0.00 -0.00 -0.09 -0.28 -0.08 0.00 -0.27 -0.07 -0.00
7 1 0.00 0.00 -0.48 0.07 0.28 0.00 -0.08 -0.29 -0.00
8 1 0.00 -0.00 -0.01 0.21 -0.20 0.00 0.22 -0.21 -0.00
9 1 -0.00 0.00 0.50 -0.28 -0.07 -0.00 0.29 0.08 0.00
10 1 0.00 0.00 -0.48 0.07 0.28 0.00 0.07 0.29 -0.00
11 1 0.00 -0.00 -0.01 0.21 -0.20 0.00 -0.21 0.21 -0.00
12 1 -0.00 -0.00 0.50 -0.28 -0.07 -0.00 -0.29 -0.08 0.00
13 14 15
A A A
Frequencies -- 1044.2328 1073.5220 1073.9346
Red. masses -- 1.2896 1.6397 1.6483
Frc consts -- 0.8285 1.1134 1.1201
IR Inten -- 0.0000 4.8926 4.8193
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 -0.00 -0.07 -0.01 -0.11 -0.00 0.08 0.01 -0.00
2 6 -0.00 0.00 0.06 0.07 0.04 0.00 -0.07 0.09 -0.00
3 6 0.00 0.00 -0.07 -0.09 0.03 0.00 -0.06 -0.08 -0.00
4 6 -0.00 -0.00 0.07 -0.00 -0.11 -0.00 0.08 0.01 -0.00
5 6 -0.00 0.00 -0.06 0.07 0.04 -0.00 -0.07 0.09 0.00
6 6 0.00 0.00 0.07 -0.09 0.03 0.00 -0.06 -0.08 0.00
7 1 -0.00 -0.00 0.41 0.12 -0.15 0.00 0.51 -0.10 0.00
8 1 -0.00 0.00 -0.40 0.40 0.36 0.00 0.00 0.17 -0.00
9 1 0.00 0.00 0.41 -0.18 0.33 -0.00 0.03 -0.41 0.00
10 1 -0.00 -0.00 -0.41 0.12 -0.15 0.00 0.51 -0.10 0.00
11 1 -0.00 -0.00 0.40 0.40 0.36 0.00 0.00 0.17 -0.00
12 1 0.00 0.00 -0.41 -0.18 0.33 -0.00 0.03 -0.41 -0.00
16 17 18
A A A
Frequencies -- 1167.0031 1200.9637 1202.7464
Red. masses -- 1.1459 1.1219 1.1232
Frc consts -- 0.9195 0.9534 0.9574
IR Inten -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.04 -0.01 -0.00 0.02 -0.01 -0.00 0.05 -0.01 -0.00
2 6 -0.03 -0.03 0.00 -0.04 -0.04 0.00 -0.00 -0.01 -0.00
3 6 -0.01 0.04 0.00 -0.01 0.03 0.00 0.01 -0.05 -0.00
4 6 0.04 -0.01 -0.00 -0.02 0.01 -0.00 -0.05 0.01 0.00
5 6 -0.03 -0.03 0.00 0.04 0.04 -0.00 0.00 0.01 -0.00
6 6 -0.01 0.04 0.00 0.01 -0.03 -0.00 -0.01 0.05 0.00
7 1 0.39 -0.10 0.00 0.20 -0.06 0.00 0.52 -0.13 0.00
8 1 -0.28 -0.29 -0.00 -0.40 -0.41 -0.00 -0.05 -0.06 -0.00
9 1 -0.11 0.39 -0.00 -0.10 0.34 -0.00 0.12 -0.44 0.00
10 1 0.39 -0.10 0.00 -0.20 0.06 -0.00 -0.51 0.13 -0.00
11 1 -0.28 -0.29 -0.00 0.40 0.41 0.00 0.05 0.06 0.00
12 1 -0.11 0.39 -0.00 0.10 -0.34 -0.00 -0.12 0.44 -0.00
19 20 21
A A A
Frequencies -- 1325.6671 1383.3909 1526.2759
Red. masses -- 4.9308 1.2479 2.1063
Frc consts -- 5.1055 1.4071 2.8909
IR Inten -- 0.0003 0.0000 7.7298
Atom AN X Y Z X Y Z X Y Z
1 6 0.24 -0.06 0.00 -0.06 0.02 0.00 0.03 -0.10 -0.00
2 6 -0.17 -0.17 0.00 -0.04 -0.04 0.00 0.12 0.10 -0.00
3 6 -0.06 0.24 -0.00 0.02 -0.06 -0.00 -0.10 0.07 0.00
4 6 0.24 -0.06 -0.00 0.06 -0.02 -0.00 0.03 -0.10 0.00
5 6 -0.17 -0.17 -0.00 0.04 0.04 -0.00 0.12 0.10 0.00
6 6 -0.06 0.24 0.00 -0.02 0.06 0.00 -0.10 0.07 -0.00
7 1 -0.32 0.08 0.00 0.39 -0.10 0.00 -0.22 -0.06 -0.00
8 1 0.23 0.23 -0.00 0.28 0.28 -0.00 -0.36 -0.39 0.00
9 1 0.09 -0.32 -0.00 -0.11 0.39 -0.00 -0.00 -0.35 0.00
10 1 -0.32 0.08 0.00 -0.39 0.10 0.00 -0.22 -0.06 0.00
11 1 0.23 0.23 -0.00 -0.28 -0.28 -0.00 -0.36 -0.39 -0.00
12 1 0.09 -0.32 -0.00 0.11 -0.39 -0.00 -0.00 -0.35 -0.00
22 23 24
A A A
Frequencies -- 1527.0806 1668.9296 1669.7453
Red. masses -- 2.0923 5.6596 5.7036
Frc consts -- 2.8747 9.2877 9.3691
IR Inten -- 7.6743 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.15 -0.00 0.00 0.26 -0.15 0.00 0.21 0.08 0.00
2 6 -0.05 0.08 -0.00 -0.10 0.12 0.00 -0.25 -0.24 0.00
3 6 -0.03 -0.13 0.00 0.15 -0.27 -0.00 0.09 0.19 -0.00
4 6 0.15 -0.00 -0.00 -0.26 0.15 -0.00 -0.21 -0.08 0.00
5 6 -0.05 0.08 0.00 0.10 -0.12 -0.00 0.25 0.24 0.00
6 6 -0.03 -0.13 -0.00 -0.15 0.27 -0.00 -0.09 -0.19 -0.00
7 1 -0.47 0.17 -0.00 -0.35 -0.01 -0.00 -0.17 0.20 0.00
8 1 -0.14 0.03 0.00 -0.14 0.11 -0.00 0.27 0.29 -0.00
9 1 -0.18 0.38 0.00 -0.02 0.36 0.00 0.20 -0.14 0.00
10 1 -0.47 0.17 0.00 0.35 0.00 -0.00 0.17 -0.20 -0.00
11 1 -0.14 0.02 0.00 0.14 -0.11 0.00 -0.27 -0.29 0.00
12 1 -0.18 0.38 0.00 0.02 -0.37 -0.00 -0.20 0.14 -0.00
25 26 27
A A A
Frequencies -- 3198.1403 3207.6502 3208.0524
Red. masses -- 1.0842 1.0882 1.0882
Frc consts -- 6.5335 6.5970 6.5986
IR Inten -- 0.0020 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 -0.03 -0.00 0.01 0.04 0.00 -0.01 -0.03 -0.00
2 6 -0.02 0.02 0.00 0.03 -0.03 -0.00 0.02 -0.02 -0.00
3 6 0.03 0.01 -0.00 -0.00 0.00 0.00 -0.05 -0.01 0.00
4 6 -0.01 -0.03 0.00 -0.01 -0.04 0.00 0.01 0.03 -0.00
5 6 -0.02 0.02 0.00 -0.03 0.03 0.00 -0.02 0.02 0.00
6 6 0.03 0.01 -0.00 0.00 -0.00 -0.00 0.05 0.01 -0.00
7 1 0.10 0.40 0.00 -0.12 -0.47 -0.00 0.08 0.30 0.00
8 1 0.29 -0.29 -0.00 -0.36 0.36 0.00 -0.20 0.19 0.00
9 1 -0.39 -0.11 0.00 0.02 0.00 -0.00 0.55 0.15 -0.00
10 1 0.10 0.40 -0.00 0.12 0.47 -0.00 -0.08 -0.30 0.00
11 1 0.29 -0.29 -0.00 0.36 -0.36 -0.00 0.20 -0.19 -0.00
12 1 -0.39 -0.11 0.00 -0.02 -0.00 0.00 -0.55 -0.15 0.00
28 29 30
A A A
Frequencies -- 3222.7012 3223.1440 3232.5073
Red. masses -- 1.0955 1.0956 1.0998
Frc consts -- 6.7038 6.7058 6.7710
IR Inten -- 24.9579 24.8272 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 -0.04 -0.00 -0.00 -0.03 -0.00 0.01 0.04 0.00
2 6 0.03 -0.03 -0.00 -0.01 0.02 0.00 -0.03 0.03 0.00
3 6 0.00 0.00 -0.00 -0.05 -0.01 0.00 -0.04 -0.01 0.00
4 6 -0.01 -0.04 0.00 -0.00 -0.03 0.00 -0.01 -0.04 0.00
5 6 0.03 -0.03 -0.00 -0.01 0.02 0.00 0.03 -0.03 -0.00
6 6 0.00 0.00 -0.00 -0.05 -0.01 0.00 0.04 0.01 -0.00
7 1 0.12 0.45 0.00 0.08 0.32 0.00 -0.10 -0.39 -0.00
8 1 -0.38 0.37 0.00 0.16 -0.17 -0.00 0.29 -0.28 -0.00
9 1 -0.06 -0.02 0.00 0.56 0.15 -0.00 0.40 0.11 -0.00
10 1 0.12 0.45 -0.00 0.08 0.32 -0.00 0.10 0.39 -0.00
11 1 -0.38 0.37 0.00 0.16 -0.16 -0.00 -0.29 0.28 0.00
12 1 -0.06 -0.02 0.00 0.56 0.15 -0.00 -0.40 -0.11 0.00
-------------------
- 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 6 and mass 12.00000
Atom 4 has atomic number 6 and mass 12.00000
Atom 5 has atomic number 6 and mass 12.00000
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 1 and mass 1.00783
Atom 11 has atomic number 1 and mass 1.00783
Atom 12 has atomic number 1 and mass 1.00783
Molecular mass: 78.04695 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 313.73913 313.75895 627.49808
X 0.99974 0.02268 -0.00000
Y -0.02268 0.99974 0.00000
Z 0.00000 -0.00000 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 0.27607 0.27605 0.13803
Rotational constants (GHZ): 5.75236 5.75200 2.87609
Zero-point vibrational energy 266164.8 (Joules/Mol)
63.61492 (Kcal/Mol)
Warning -- explicit consideration of 3 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 594.93 595.55 892.31 893.22 1001.25
(Kelvin) 1055.45 1267.89 1272.18 1456.06 1458.66
1469.81 1486.03 1502.42 1544.56 1545.15
1679.06 1727.92 1730.48 1907.34 1990.39
2195.97 2197.13 2401.22 2402.39 4601.41
4615.09 4615.67 4636.75 4637.39 4650.86
Zero-point correction= 0.101377 (Hartree/Particle)
Thermal correction to Energy= 0.105736
Thermal correction to Enthalpy= 0.106680
Thermal correction to Gibbs Free Energy= 0.073938
Sum of electronic and zero-point Energies= -232.125824
Sum of electronic and thermal Energies= -232.121465
Sum of electronic and thermal Enthalpies= -232.120521
Sum of electronic and thermal Free Energies= -232.153263
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 66.350 16.934 68.912
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 38.979
Rotational 0.889 2.981 25.627
Vibrational 64.573 10.972 4.305
Vibration 1 0.777 1.441 0.914
Vibration 2 0.778 1.440 0.913
Vibration 3 0.980 0.989 0.416
Q Log10(Q) Ln(Q)
Total Bot 0.979050D-34 -34.009195 -78.309065
Total V=0 0.417701D+13 12.620865 29.060616
Vib (Bot) 0.406053D-46 -46.391417 -106.820185
Vib (Bot) 1 0.426741D+00 -0.369836 -0.851579
Vib (Bot) 2 0.426162D+00 -0.370425 -0.852935
Vib (Bot) 3 0.235754D+00 -0.627541 -1.444965
Vib (V=0) 0.173238D+01 0.238643 0.549496
Vib (V=0) 1 0.115735D+01 0.063464 0.146132
Vib (V=0) 2 0.115697D+01 0.063323 0.145808
Vib (V=0) 3 0.105279D+01 0.022343 0.051447
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.271012D+08 7.432988 17.115087
Rotational 0.889681D+05 4.949234 11.396033
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000105345 0.000126023 -0.000000181
2 6 -0.000160683 0.000042386 -0.000001990
3 6 -0.000144217 0.000109549 -0.000001018
4 6 -0.000020315 -0.000175000 -0.000000214
5 6 0.000076648 -0.000090231 0.000000359
6 6 0.000144059 -0.000012221 0.000001673
7 1 -0.000016319 -0.000025316 0.000000192
8 1 0.000018177 -0.000020330 0.000000949
9 1 0.000026250 -0.000013091 0.000000866
10 1 0.000007191 0.000030154 0.000000254
11 1 -0.000009709 0.000025009 -0.000000298
12 1 -0.000026428 0.000003068 -0.000000591
-------------------------------------------------------------------
Cartesian Forces: Max 0.000175000 RMS 0.000066303
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000163084 RMS 0.000041637
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 --- 0.01742 0.01753 0.01895 0.02455 0.02466
Eigenvalues --- 0.02673 0.02930 0.02933 0.03013 0.10686
Eigenvalues --- 0.11135 0.11194 0.12058 0.12556 0.12600
Eigenvalues --- 0.19266 0.19332 0.19337 0.27024 0.36235
Eigenvalues --- 0.36247 0.36518 0.36519 0.36533 0.36697
Eigenvalues --- 0.42654 0.42724 0.48465 0.48526 0.52863
Angle between quadratic step and forces= 25.28 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00009880 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.62407 -0.00016 0.00000 -0.00037 -0.00037 2.62370
R2 2.62385 -0.00011 0.00000 -0.00017 -0.00017 2.62367
R3 2.04430 0.00003 0.00000 0.00009 0.00009 2.04439
R4 2.62376 -0.00004 0.00000 -0.00000 -0.00000 2.62376
R5 2.04431 0.00003 0.00000 0.00008 0.00008 2.04438
R6 2.62406 -0.00016 0.00000 -0.00039 -0.00039 2.62367
R7 2.04431 0.00003 0.00000 0.00008 0.00008 2.04439
R8 2.62386 -0.00011 0.00000 -0.00016 -0.00016 2.62370
R9 2.04430 0.00003 0.00000 0.00009 0.00009 2.04439
R10 2.62398 -0.00009 0.00000 -0.00021 -0.00021 2.62376
R11 2.04431 0.00003 0.00000 0.00008 0.00008 2.04438
R12 2.04431 0.00003 0.00000 0.00008 0.00008 2.04439
A1 2.09441 -0.00001 0.00000 -0.00002 -0.00002 2.09439
A2 2.09435 -0.00000 0.00000 0.00001 0.00001 2.09435
A3 2.09443 0.00001 0.00000 0.00001 0.00001 2.09444
A4 2.09440 -0.00000 0.00000 -0.00002 -0.00002 2.09438
A5 2.09432 0.00001 0.00000 0.00015 0.00015 2.09447
A6 2.09446 -0.00001 0.00000 -0.00013 -0.00013 2.09433
A7 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441
A8 2.09449 -0.00001 0.00000 -0.00013 -0.00013 2.09435
A9 2.09433 0.00000 0.00000 0.00009 0.00009 2.09442
A10 2.09441 -0.00001 0.00000 -0.00002 -0.00002 2.09439
A11 2.09429 0.00002 0.00000 0.00015 0.00015 2.09444
A12 2.09448 -0.00001 0.00000 -0.00013 -0.00013 2.09435
A13 2.09440 -0.00000 0.00000 -0.00003 -0.00003 2.09438
A14 2.09445 0.00000 0.00000 0.00003 0.00003 2.09447
A15 2.09433 0.00000 0.00000 -0.00000 -0.00000 2.09433
A16 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441
A17 2.09446 -0.00001 0.00000 -0.00004 -0.00004 2.09442
A18 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436
D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
D2 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 3.14159
D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159
D4 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000
D5 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
D6 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159
D7 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159
D8 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000
D9 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000
D10 -3.14157 -0.00000 0.00000 -0.00003 -0.00003 -3.14159
D11 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159
D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D13 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
D14 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159
D15 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159
D16 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000
D17 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
D18 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159
D19 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159
D20 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000
D21 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000
D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159
D23 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159
D24 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000
Item Value Threshold Converged?
Maximum Force 0.000163 0.000450 YES
RMS Force 0.000042 0.000300 YES
Maximum Displacement 0.000279 0.001800 YES
RMS Displacement 0.000099 0.001200 YES
Predicted change in Energy=-1.015969D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3886 -DE/DX = -0.0002 !
! R2 R(1,6) 1.3885 -DE/DX = -0.0001 !
! R3 R(1,7) 1.0818 -DE/DX = 0.0 !
! R4 R(2,3) 1.3884 -DE/DX = 0.0 !
! R5 R(2,8) 1.0818 -DE/DX = 0.0 !
! R6 R(3,4) 1.3886 -DE/DX = -0.0002 !
! R7 R(3,9) 1.0818 -DE/DX = 0.0 !
! R8 R(4,5) 1.3885 -DE/DX = -0.0001 !
! R9 R(4,10) 1.0818 -DE/DX = 0.0 !
! R10 R(5,6) 1.3885 -DE/DX = -0.0001 !
! R11 R(5,11) 1.0818 -DE/DX = 0.0 !
! R12 R(6,12) 1.0818 -DE/DX = 0.0 !
! A1 A(2,1,6) 120.001 -DE/DX = 0.0 !
! A2 A(2,1,7) 119.9972 -DE/DX = 0.0 !
! A3 A(6,1,7) 120.0018 -DE/DX = 0.0 !
! A4 A(1,2,3) 120.0005 -DE/DX = 0.0 !
! A5 A(1,2,8) 119.9957 -DE/DX = 0.0 !
! A6 A(3,2,8) 120.0038 -DE/DX = 0.0 !
! A7 A(2,3,4) 119.9985 -DE/DX = 0.0 !
! A8 A(2,3,9) 120.0054 -DE/DX = 0.0 !
! A9 A(4,3,9) 119.9961 -DE/DX = 0.0 !
! A10 A(3,4,5) 120.001 -DE/DX = 0.0 !
! A11 A(3,4,10) 119.9941 -DE/DX = 0.0 !
! A12 A(5,4,10) 120.0048 -DE/DX = 0.0 !
! A13 A(4,5,6) 120.0005 -DE/DX = 0.0 !
! A14 A(4,5,11) 120.0031 -DE/DX = 0.0 !
! A15 A(6,5,11) 119.9964 -DE/DX = 0.0 !
! A16 A(1,6,5) 119.9985 -DE/DX = 0.0 !
! A17 A(1,6,12) 120.0036 -DE/DX = 0.0 !
! A18 A(5,6,12) 119.9979 -DE/DX = 0.0 !
! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 !
! D2 D(6,1,2,8) 180.0014 -DE/DX = 0.0 !
! D3 D(7,1,2,3) 179.9994 -DE/DX = 0.0 !
! D4 D(7,1,2,8) 0.001 -DE/DX = 0.0 !
! D5 D(2,1,6,5) -0.0002 -DE/DX = 0.0 !
! D6 D(2,1,6,12) 180.0006 -DE/DX = 0.0 !
! D7 D(7,1,6,5) 180.0001 -DE/DX = 0.0 !
! D8 D(7,1,6,12) 0.001 -DE/DX = 0.0 !
! D9 D(1,2,3,4) 0.0004 -DE/DX = 0.0 !
! D10 D(1,2,3,9) -179.9985 -DE/DX = 0.0 !
! D11 D(8,2,3,4) -180.0012 -DE/DX = 0.0 !
! D12 D(8,2,3,9) -0.0001 -DE/DX = 0.0 !
! D13 D(2,3,4,5) -0.0002 -DE/DX = 0.0 !
! D14 D(2,3,4,10) 180.0003 -DE/DX = 0.0 !
! D15 D(9,3,4,5) 179.9987 -DE/DX = 0.0 !
! D16 D(9,3,4,10) -0.0008 -DE/DX = 0.0 !
! D17 D(3,4,5,6) -0.0002 -DE/DX = 0.0 !
! D18 D(3,4,5,11) 179.9997 -DE/DX = 0.0 !
! D19 D(10,4,5,6) 179.9993 -DE/DX = 0.0 !
! D20 D(10,4,5,11) -0.0008 -DE/DX = 0.0 !
! D21 D(4,5,6,1) 0.0004 -DE/DX = 0.0 !
! D22 D(4,5,6,12) -180.0004 -DE/DX = 0.0 !
! D23 D(11,5,6,1) -179.9995 -DE/DX = 0.0 !
! D24 D(11,5,6,12) -0.0003 -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 0.107894D-04 0.274239D-04 0.914764D-04
x 0.000000D+00 0.000000D+00 0.000000D+00
y 0.000000D+00 0.000000D+00 0.000000D+00
z -0.107894D-04 -0.274239D-04 -0.914764D-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 0.644158D+02 0.954543D+01 0.106207D+02
aniso 0.378643D+02 0.561091D+01 0.624297D+01
xx 0.770439D+02 0.114167D+02 0.127028D+02
yx -0.103955D-01 -0.154045D-02 -0.171399D-02
yy 0.770304D+02 0.114147D+02 0.127006D+02
zx 0.122066D-01 0.180883D-02 0.201259D-02
zy -0.243052D-01 -0.360165D-02 -0.400738D-02
zz 0.391729D+02 0.580483D+01 0.645874D+01
----------------------------------------------------------------------
6 -1.88650342 3.57457543 -2.75658308
6 0.64142265 3.76047997 -2.07777637
6 1.74374127 1.89348904 -0.60015019
6 0.31821611 -0.15961665 0.19880258
6 -2.20950179 -0.34550917 -0.47995614
6 -3.31191432 1.52164057 -1.95768794
1 -2.74527649 5.02930582 -3.90786252
1 1.75183584 5.36006814 -2.70027121
1 3.71312034 2.03819099 -0.07119293
1 1.17721915 -1.61419960 1.35009677
1 -3.32013331 -1.94498579 0.14243577
1 -5.28131929 1.37672118 -2.48648905
Electric dipole moment (dipole orientation):
(Debye = 10**-18 statcoulomb cm , SI units = C m)
(au) (Debye) (10**-30 SI)
Tot 0.130598D-04 0.331946D-04 0.110725D-03
x 0.000000D+00 0.000000D+00 0.000000D+00
y 0.000000D+00 0.000000D+00 0.000000D+00
z 0.130598D-04 0.331946D-04 0.110725D-03
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 0.644158D+02 0.954543D+01 0.106207D+02
aniso 0.378643D+02 0.561091D+01 0.624297D+01
xx 0.745123D+02 0.110416D+02 0.122854D+02
yx 0.491453D+01 0.728258D+00 0.810296D+00
yy 0.675306D+02 0.100070D+02 0.111343D+02
zx 0.808497D+01 0.119807D+01 0.133303D+01
zy -0.156618D+02 -0.232083D+01 -0.258228D+01
zz 0.512044D+02 0.758771D+01 0.844247D+01
----------------------------------------------------------------------
1\1\GINC-SHAS0607\Freq\RM062X\def2TZVPP\C6H6\JVALEGRE@COLOSTATE.EDU\04
-Jan-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/de
f2TZVPP Freq\\Benzene\\0,1\C,-1.2051732785,-2.2913109356,0.0000590429\
C,0.1834252845,-2.2913824449,0.0005101295\C,0.8777153167,-1.0890028275
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15\H,-1.7460749583,-3.2281746789,0.0004802033\H,0.7242077789,-3.228318
3032,0.0012657975\H,1.959515588,-1.0889653018,0.0002844394\H,0.7244855
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3\State=1-A\HF=-232.2272011\RMSD=6.906e-09\RMSF=6.630e-05\ZeroPoint=0.
1013768\Thermal=0.1057362\Dipole=0.0000034,0.0000065,-0.0000108\Dipole
Deriv=-0.0279245,0.0683766,-0.0000077,0.0684264,0.0515719,-0.0000966,-
0.0000037,-0.0000979,-0.1340409,-0.0279078,-0.068635,0.0000775,-0.0684
979,0.0512027,-0.0001379,0.0000732,-0.0001287,-0.133896,0.0911937,-0.0
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THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE
REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS
ARE IMMORTAL.
-- WALTER LIPPMANN
Job cpu time: 0 days 1 hours 14 minutes 27.8 seconds.
Elapsed time: 0 days 0 hours 3 minutes 8.5 seconds.
File lengths (MBytes): RWF= 696 Int= 0 D2E= 0 Chk= 16 Scr= 16
Normal termination of Gaussian 16 at Fri Jan 4 17:37:07 2019.
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