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|
Job Start Time: Fri Mar 8 12:21:47 MST 2019
SLURM Job ID: 1963761
SLURM Job Name: TolSH
Entering Gaussian System, Link 0=/projects/rpaton@colostate.edu/g16/g16
Initial command:
/projects/rpaton@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/jvalegre@colostate.edu/1963761/Gau-300724.inp" -scrdir="/gpfs/summit/scratch/jvalegre@colostate.edu/1963761/"
Entering Link 1 = /projects/rpaton@colostate.edu/g16/l1.exe PID= 300725.
Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 16, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
******************************************
Gaussian 16: ES64L-G16RevB.01 20-Dec-2017
8-Mar-2019
******************************************
%chk=Aro_anti_DATS_NH_TS_opt.chk
%mem=98GB
%nprocshared=24
Will use up to 24 processors via shared memory.
----------------------------------------------------------------------
# opt=maxcycles=200 freq=noraman wb97xd/6-311+g(d,p) geom=connectivity
scrf=(solvent=n,n-DiMethylAcetamide,smd)
----------------------------------------------------------------------
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=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=147,74=-58/1,2,3;
4//1;
5/5=2,38=5,53=147/2;
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=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=147,74=-58/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5,53=147/2;
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;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H 2.99346 -1.13087 0.52295
C 0.29114 -1.19914 -0.01907
C 0.99484 0.00311 0.00744
C 0.28667 1.20232 0.01624
C -1.10198 1.19275 -0.0015
C -1.81965 -0.00172 -0.01038
C -1.09686 -1.19407 -0.01676
H 0.82368 -2.14364 -0.04746
H 0.81955 2.14652 0.04368
H -1.6359 2.1381 0.00011
H -1.62757 -2.14119 -0.03209
S 2.77585 0.07288 -0.03105
C -3.3257 -0.00569 0.01328
H -3.69751 -0.01606 1.04281
H -3.73209 0.88216 -0.47626
H -3.728 -0.88643 -0.49242
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,12) 1.3429 estimate D2E/DX2 !
! R2 R(2,3) 1.3933 estimate D2E/DX2 !
! R3 R(2,7) 1.388 estimate D2E/DX2 !
! R4 R(2,8) 1.0847 estimate D2E/DX2 !
! R5 R(3,4) 1.3927 estimate D2E/DX2 !
! R6 R(3,12) 1.7828 estimate D2E/DX2 !
! R7 R(4,5) 1.3888 estimate D2E/DX2 !
! R8 R(4,9) 1.0845 estimate D2E/DX2 !
! R9 R(5,6) 1.3935 estimate D2E/DX2 !
! R10 R(5,10) 1.0857 estimate D2E/DX2 !
! R11 R(6,7) 1.3943 estimate D2E/DX2 !
! R12 R(6,13) 1.5062 estimate D2E/DX2 !
! R13 R(7,11) 1.0858 estimate D2E/DX2 !
! R14 R(13,14) 1.0947 estimate D2E/DX2 !
! R15 R(13,15) 1.0923 estimate D2E/DX2 !
! R16 R(13,16) 1.0924 estimate D2E/DX2 !
! A1 A(3,2,7) 120.1237 estimate D2E/DX2 !
! A2 A(3,2,8) 120.2587 estimate D2E/DX2 !
! A3 A(7,2,8) 119.6167 estimate D2E/DX2 !
! A4 A(2,3,4) 119.0975 estimate D2E/DX2 !
! A5 A(2,3,12) 122.5416 estimate D2E/DX2 !
! A6 A(4,3,12) 118.3204 estimate D2E/DX2 !
! A7 A(3,4,5) 120.1591 estimate D2E/DX2 !
! A8 A(3,4,9) 119.9974 estimate D2E/DX2 !
! A9 A(5,4,9) 119.8422 estimate D2E/DX2 !
! A10 A(4,5,6) 121.3954 estimate D2E/DX2 !
! A11 A(4,5,10) 119.0584 estimate D2E/DX2 !
! A12 A(6,5,10) 119.5442 estimate D2E/DX2 !
! A13 A(5,6,7) 117.7789 estimate D2E/DX2 !
! A14 A(5,6,13) 121.1379 estimate D2E/DX2 !
! A15 A(7,6,13) 121.0726 estimate D2E/DX2 !
! A16 A(2,7,6) 121.433 estimate D2E/DX2 !
! A17 A(2,7,11) 119.0496 estimate D2E/DX2 !
! A18 A(6,7,11) 119.5135 estimate D2E/DX2 !
! A19 A(1,12,3) 96.7707 estimate D2E/DX2 !
! A20 A(6,13,14) 110.7579 estimate D2E/DX2 !
! A21 A(6,13,15) 111.2741 estimate D2E/DX2 !
! A22 A(6,13,16) 111.2897 estimate D2E/DX2 !
! A23 A(14,13,15) 107.6286 estimate D2E/DX2 !
! A24 A(14,13,16) 107.6173 estimate D2E/DX2 !
! A25 A(15,13,16) 108.1109 estimate D2E/DX2 !
! D1 D(7,2,3,4) -0.9349 estimate D2E/DX2 !
! D2 D(7,2,3,12) -178.5789 estimate D2E/DX2 !
! D3 D(8,2,3,4) 178.7068 estimate D2E/DX2 !
! D4 D(8,2,3,12) 1.0628 estimate D2E/DX2 !
! D5 D(3,2,7,6) 1.0662 estimate D2E/DX2 !
! D6 D(3,2,7,11) -179.6627 estimate D2E/DX2 !
! D7 D(8,2,7,6) -178.5778 estimate D2E/DX2 !
! D8 D(8,2,7,11) 0.6932 estimate D2E/DX2 !
! D9 D(2,3,4,5) -0.0105 estimate D2E/DX2 !
! D10 D(2,3,4,9) 179.5811 estimate D2E/DX2 !
! D11 D(12,3,4,5) 177.7333 estimate D2E/DX2 !
! D12 D(12,3,4,9) -2.675 estimate D2E/DX2 !
! D13 D(2,3,12,1) -26.7986 estimate D2E/DX2 !
! D14 D(4,3,12,1) 155.54 estimate D2E/DX2 !
! D15 D(3,4,5,6) 0.8625 estimate D2E/DX2 !
! D16 D(3,4,5,10) -179.6597 estimate D2E/DX2 !
! D17 D(9,4,5,6) -178.7298 estimate D2E/DX2 !
! D18 D(9,4,5,10) 0.748 estimate D2E/DX2 !
! D19 D(4,5,6,7) -0.7383 estimate D2E/DX2 !
! D20 D(4,5,6,13) 178.0934 estimate D2E/DX2 !
! D21 D(10,5,6,7) 179.7864 estimate D2E/DX2 !
! D22 D(10,5,6,13) -1.382 estimate D2E/DX2 !
! D23 D(5,6,7,2) -0.2258 estimate D2E/DX2 !
! D24 D(5,6,7,11) -179.4936 estimate D2E/DX2 !
! D25 D(13,6,7,2) -179.0583 estimate D2E/DX2 !
! D26 D(13,6,7,11) 1.674 estimate D2E/DX2 !
! D27 D(5,6,13,14) -89.5553 estimate D2E/DX2 !
! D28 D(5,6,13,15) 30.1232 estimate D2E/DX2 !
! D29 D(5,6,13,16) 150.7702 estimate D2E/DX2 !
! D30 D(7,6,13,14) 89.2378 estimate D2E/DX2 !
! D31 D(7,6,13,15) -151.0838 estimate D2E/DX2 !
! D32 D(7,6,13,16) -30.4367 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 1 0 2.993456 -1.130868 0.522951
2 6 0 0.291138 -1.199141 -0.019069
3 6 0 0.994835 0.003105 0.007437
4 6 0 0.286671 1.202324 0.016237
5 6 0 -1.101979 1.192752 -0.001496
6 6 0 -1.819645 -0.001715 -0.010380
7 6 0 -1.096861 -1.194069 -0.016764
8 1 0 0.823677 -2.143642 -0.047464
9 1 0 0.819547 2.146518 0.043675
10 1 0 -1.635901 2.138102 0.000112
11 1 0 -1.627574 -2.141194 -0.032094
12 16 0 2.775852 0.072876 -0.031050
13 6 0 -3.325699 -0.005686 0.013284
14 1 0 -3.697513 -0.016064 1.042807
15 1 0 -3.732094 0.882157 -0.476256
16 1 0 -3.727998 -0.886431 -0.492419
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 C 2.756986 0.000000
3 C 2.355023 1.393301 0.000000
4 C 3.609325 2.401729 1.392731 0.000000
5 C 4.737810 2.768074 2.410803 1.388796 0.000000
6 C 4.972461 2.426790 2.814541 2.426311 1.393512
7 C 4.126255 1.388010 2.410187 2.767300 2.386875
8 H 2.461509 1.084659 2.154259 3.389384 3.852504
9 H 3.961924 3.387711 2.150874 1.084533 2.145687
10 H 5.691263 3.853704 3.388073 2.138276 1.085708
11 H 4.762641 2.137543 3.387715 3.853023 3.375260
12 S 1.342858 2.791411 1.782799 2.733845 4.036405
13 C 6.438751 3.808791 4.320547 3.809004 2.526144
14 H 6.803095 4.293785 4.805256 4.290925 3.047721
15 H 7.091101 4.552715 4.832241 4.061469 2.690608
16 H 6.802108 4.058978 4.831799 4.554031 3.385260
6 7 8 9 10
6 C 0.000000
7 C 1.394333 0.000000
8 H 3.402408 2.142685 0.000000
9 H 3.403404 3.851726 4.291130 0.000000
10 H 2.147717 3.375531 4.938129 2.455849 0.000000
11 H 2.148193 1.085789 2.451300 4.937471 4.279425
12 S 4.596149 4.074710 2.953677 2.851790 4.871313
13 C 1.506245 2.526040 4.668176 4.670757 2.729729
14 H 2.153090 3.045288 5.114337 5.106746 3.158780
15 H 2.157714 3.386193 5.485834 4.752512 2.489648
16 H 2.157984 2.691425 4.743027 5.492389 3.710425
11 12 13 14 15
11 H 0.000000
12 S 4.928719 0.000000
13 C 2.728751 6.102218 0.000000
14 H 3.155351 6.562434 1.094656 0.000000
15 H 3.710382 6.573166 1.092278 1.765092 0.000000
16 H 2.489600 6.590387 1.092379 1.765046 1.768667
16
16 H 0.000000
Stoichiometry C7H8S
Framework group C1[X(C7H8S)]
Deg. of freedom 42
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 1 0 -2.993456 1.130869 0.522951
2 6 0 -0.291138 1.199141 -0.019069
3 6 0 -0.994835 -0.003105 0.007437
4 6 0 -0.286671 -1.202324 0.016237
5 6 0 1.101979 -1.192752 -0.001496
6 6 0 1.819645 0.001715 -0.010380
7 6 0 1.096861 1.194069 -0.016764
8 1 0 -0.823677 2.143642 -0.047464
9 1 0 -0.819547 -2.146518 0.043675
10 1 0 1.635901 -2.138102 0.000112
11 1 0 1.627574 2.141194 -0.032094
12 16 0 -2.775852 -0.072875 -0.031050
13 6 0 3.325699 0.005686 0.013284
14 1 0 3.697513 0.016064 1.042807
15 1 0 3.732094 -0.882157 -0.476256
16 1 0 3.727998 0.886431 -0.492419
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4826894 0.9710399 0.8300528
Standard basis: 6-311+G(d,p) (5D, 7F)
There are 240 symmetry adapted cartesian basis functions of A symmetry.
There are 232 symmetry adapted basis functions of A symmetry.
232 basis functions, 366 primitive gaussians, 240 cartesian basis functions
33 alpha electrons 33 beta electrons
nuclear repulsion energy 395.4705757890 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 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 = 395.4631276852 Hartrees.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : PCM.
Atomic radii : SMD-Coulomb.
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : VdW (van der Waals Surface) (Alpha=1.000).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 16.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844
------------------------------------------------------------------------------
Spheres list:
ISph on Nord Re0 Alpha Xe Ye Ze
1 H 1 1.2000 1.000 -2.993456 1.130869 0.522951
2 C 2 1.8500 1.000 -0.291138 1.199141 -0.019069
3 C 3 1.8500 1.000 -0.994835 -0.003105 0.007437
4 C 4 1.8500 1.000 -0.286671 -1.202324 0.016237
5 C 5 1.8500 1.000 1.101979 -1.192752 -0.001496
6 C 6 1.8500 1.000 1.819645 0.001715 -0.010380
7 C 7 1.8500 1.000 1.096861 1.194069 -0.016764
8 H 8 1.2000 1.000 -0.823677 2.143642 -0.047464
9 H 9 1.2000 1.000 -0.819547 -2.146518 0.043675
10 H 10 1.2000 1.000 1.635901 -2.138102 0.000112
11 H 11 1.2000 1.000 1.627574 2.141194 -0.032094
12 S 12 2.4900 1.000 -2.775852 -0.072875 -0.031050
13 C 13 1.8500 1.000 3.325699 0.005686 0.013284
14 H 14 1.2000 1.000 3.697513 0.016064 1.042807
15 H 15 1.2000 1.000 3.732094 -0.882157 -0.476256
16 H 16 1.2000 1.000 3.727998 0.886431 -0.492419
------------------------------------------------------------------------------
------------------------------------------------------------------------------
Atomic radii for non-electrostatic terms: SMD-CDS.
------------------------------------------------------------------------------
Nuclear repulsion after PCM non-electrostatic terms = 395.4604973585 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 232 RedAO= T EigKep= 2.60D-06 NBF= 232
NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232
ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Inv3: Mode=1 IEnd= 5721483.
Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 409.
Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 808 56.
Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 409.
Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1369 1227.
Error on total polarization charges = 0.03629
SCF Done: E(RwB97XD) = -669.744183112 A.U. after 16 cycles
NFock= 16 Conv=0.74D-08 -V/T= 2.0026
SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65
(included in total energy above)
**********************************************************************
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) (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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -89.02264 -10.32637 -10.29711 -10.29228 -10.29182
Alpha occ. eigenvalues -- -10.28736 -10.28719 -10.27127 -8.06435 -6.01345
Alpha occ. eigenvalues -- -6.00960 -6.00363 -0.97516 -0.90127 -0.85235
Alpha occ. eigenvalues -- -0.83309 -0.76275 -0.70931 -0.67414 -0.59077
Alpha occ. eigenvalues -- -0.56363 -0.54134 -0.50890 -0.50674 -0.50021
Alpha occ. eigenvalues -- -0.46827 -0.46467 -0.44597 -0.42300 -0.41477
Alpha occ. eigenvalues -- -0.37107 -0.33837 -0.29550
Alpha virt. eigenvalues -- 0.04597 0.04982 0.05920 0.07309 0.08324
Alpha virt. eigenvalues -- 0.08433 0.10162 0.10243 0.10477 0.10975
Alpha virt. eigenvalues -- 0.11105 0.12745 0.13144 0.14258 0.14460
Alpha virt. eigenvalues -- 0.15701 0.16069 0.16937 0.17534 0.19307
Alpha virt. eigenvalues -- 0.19624 0.20214 0.20288 0.20916 0.22249
Alpha virt. eigenvalues -- 0.22672 0.22744 0.23922 0.24556 0.25363
Alpha virt. eigenvalues -- 0.25666 0.26399 0.27681 0.28110 0.28203
Alpha virt. eigenvalues -- 0.28571 0.29809 0.29946 0.30620 0.31493
Alpha virt. eigenvalues -- 0.32803 0.33529 0.33957 0.34756 0.35006
Alpha virt. eigenvalues -- 0.37685 0.38984 0.39746 0.41818 0.42564
Alpha virt. eigenvalues -- 0.45159 0.45714 0.51120 0.52085 0.53819
Alpha virt. eigenvalues -- 0.54667 0.57549 0.59661 0.61145 0.61771
Alpha virt. eigenvalues -- 0.63253 0.64071 0.65705 0.65952 0.66909
Alpha virt. eigenvalues -- 0.69332 0.70497 0.70967 0.72160 0.73066
Alpha virt. eigenvalues -- 0.73908 0.75802 0.77244 0.77507 0.79737
Alpha virt. eigenvalues -- 0.80903 0.82209 0.82732 0.85084 0.87190
Alpha virt. eigenvalues -- 0.88357 0.91214 0.92973 0.94424 0.94593
Alpha virt. eigenvalues -- 0.95863 0.98505 1.00499 1.00997 1.04376
Alpha virt. eigenvalues -- 1.05805 1.06528 1.08597 1.09530 1.13404
Alpha virt. eigenvalues -- 1.14932 1.16367 1.17169 1.22144 1.22423
Alpha virt. eigenvalues -- 1.35516 1.39336 1.44982 1.45346 1.48287
Alpha virt. eigenvalues -- 1.52447 1.56307 1.57927 1.59448 1.61226
Alpha virt. eigenvalues -- 1.62074 1.64419 1.64627 1.66061 1.69097
Alpha virt. eigenvalues -- 1.70252 1.71158 1.74330 1.76892 1.77883
Alpha virt. eigenvalues -- 1.81286 1.82734 1.84430 1.86390 1.89476
Alpha virt. eigenvalues -- 1.90912 1.91962 1.98349 2.00662 2.01626
Alpha virt. eigenvalues -- 2.02097 2.03867 2.06673 2.06932 2.07810
Alpha virt. eigenvalues -- 2.13552 2.15844 2.17045 2.17992 2.24294
Alpha virt. eigenvalues -- 2.27269 2.28560 2.32326 2.41472 2.44346
Alpha virt. eigenvalues -- 2.45765 2.50272 2.50704 2.54593 2.60099
Alpha virt. eigenvalues -- 2.65346 2.68481 2.69091 2.70739 2.73277
Alpha virt. eigenvalues -- 2.75216 2.77304 2.79039 2.81022 2.82363
Alpha virt. eigenvalues -- 2.84148 2.86826 2.88002 2.90550 2.93502
Alpha virt. eigenvalues -- 2.99115 2.99608 3.02087 3.03591 3.04709
Alpha virt. eigenvalues -- 3.19818 3.23540 3.27283 3.34321 3.44993
Alpha virt. eigenvalues -- 3.52760 3.59693 3.69535 3.75982 3.90518
Alpha virt. eigenvalues -- 3.91727 3.93259 4.08576 4.24178 4.24262
Alpha virt. eigenvalues -- 4.43434 4.94617 8.08198 17.44963 17.55276
Alpha virt. eigenvalues -- 17.62907 23.66876 24.04741 24.09146 24.10214
Alpha virt. eigenvalues -- 24.20444 24.24361 24.32971 189.33868
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 H 0.619032 0.091453 -0.098360 -0.043990 0.002185 -0.002190
2 C 0.091453 8.287411 -0.913859 -1.179258 -0.565388 0.395393
3 C -0.098360 -0.913859 8.411221 -0.186885 0.401114 -1.140216
4 C -0.043990 -1.179258 -0.186885 8.554661 -0.848704 0.525385
5 C 0.002185 -0.565388 0.401114 -0.848704 7.855811 -0.876793
6 C -0.002190 0.395393 -1.140216 0.525385 -0.876793 8.245727
7 C -0.021466 -0.090418 -0.331786 -1.071950 -0.084912 -0.402466
8 H -0.001073 0.416149 -0.032615 0.003853 -0.012956 0.017334
9 H 0.000478 0.011319 -0.045628 0.394960 -0.004005 0.017711
10 H 0.000002 -0.002692 0.005668 -0.022859 0.384934 -0.025365
11 H 0.000022 -0.002288 0.004541 -0.007406 -0.003739 -0.021000
12 S 0.344195 -0.144294 -1.114380 0.816170 -0.054539 0.039458
13 C -0.000109 -0.151248 0.161847 -0.413806 0.490535 -1.535901
14 H -0.000000 -0.003042 -0.006316 -0.001775 -0.038796 0.129244
15 H 0.000000 0.004585 0.002847 0.032496 0.169441 -0.149376
16 H 0.000000 0.031183 0.002226 0.002625 -0.124179 -0.161227
7 8 9 10 11 12
1 H -0.021466 -0.001073 0.000478 0.000002 0.000022 0.344195
2 C -0.090418 0.416149 0.011319 -0.002692 -0.002288 -0.144294
3 C -0.331786 -0.032615 -0.045628 0.005668 0.004541 -1.114380
4 C -1.071950 0.003853 0.394960 -0.022859 -0.007406 0.816170
5 C -0.084912 -0.012956 -0.004005 0.384934 -0.003739 -0.054539
6 C -0.402466 0.017334 0.017711 -0.025365 -0.021000 0.039458
7 C 8.117561 -0.032079 -0.017794 -0.006866 0.367232 0.051768
8 H -0.032079 0.456555 -0.000070 0.000024 -0.005237 -0.010425
9 H -0.017794 -0.000070 0.451775 -0.004976 0.000024 -0.008183
10 H -0.006866 0.000024 -0.004976 0.460760 -0.000103 0.000387
11 H 0.367232 -0.005237 0.000024 -0.000103 0.459999 0.000536
12 S 0.051768 -0.010425 -0.008183 0.000387 0.000536 16.648218
13 C 0.196307 0.006845 0.006247 0.024714 0.020555 -0.056590
14 H -0.061155 0.000001 0.000010 0.000212 0.000220 -0.000040
15 H -0.116637 0.000005 -0.000006 -0.000061 0.000286 0.000105
16 H 0.180322 0.000001 0.000005 0.000284 -0.000094 0.000034
13 14 15 16
1 H -0.000109 -0.000000 0.000000 0.000000
2 C -0.151248 -0.003042 0.004585 0.031183
3 C 0.161847 -0.006316 0.002847 0.002226
4 C -0.413806 -0.001775 0.032496 0.002625
5 C 0.490535 -0.038796 0.169441 -0.124179
6 C -1.535901 0.129244 -0.149376 -0.161227
7 C 0.196307 -0.061155 -0.116637 0.180322
8 H 0.006845 0.000001 0.000005 0.000001
9 H 0.006247 0.000010 -0.000006 0.000005
10 H 0.024714 0.000212 -0.000061 0.000284
11 H 0.020555 0.000220 0.000286 -0.000094
12 S -0.056590 -0.000040 0.000105 0.000034
13 C 6.673194 0.347577 0.425631 0.437831
14 H 0.347577 0.473487 -0.021397 -0.021683
15 H 0.425631 -0.021397 0.504632 -0.026662
16 H 0.437831 -0.021683 -0.026662 0.505548
Mulliken charges:
1
1 H 0.109822
2 C -0.185007
3 C 0.880581
4 C -0.553520
5 C -0.690007
6 C 0.944282
7 C -0.675663
8 H 0.193687
9 H 0.198134
10 H 0.185937
11 H 0.186452
12 S -0.512421
13 C -0.633627
14 H 0.203454
15 H 0.174110
16 H 0.173786
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
2 C 0.008680
3 C 0.880581
4 C -0.355386
5 C -0.504070
6 C 0.944282
7 C -0.489211
12 S -0.402599
13 C -0.082276
Electronic spatial extent (au): <R**2>= 1353.1369
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.9929 Y= 1.1730 Z= 0.5548 Tot= 2.3781
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -51.9099 YY= -47.8740 ZZ= -60.0991
XY= -3.8980 XZ= -1.6268 YZ= 1.1624
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.3844 YY= 5.4203 ZZ= -6.8048
XY= -3.8980 XZ= -1.6268 YZ= 1.1624
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 19.7791 YYY= 2.2294 ZZZ= 1.5327 XYY= -0.7843
XXY= 13.1353 XXZ= 6.2171 XZZ= 2.3725 YZZ= 0.6936
YYZ= -0.1874 XYZ= -3.8707
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1432.4123 YYYY= -287.0435 ZZZZ= -82.7841 XXXY= -44.2434
XXXZ= -19.2311 YYYX= -7.3251 YYYZ= 1.2498 ZZZX= 1.0040
ZZZY= 1.6545 XXYY= -273.5830 XXZZ= -269.8509 YYZZ= -74.8180
XXYZ= 11.7190 YYXZ= -4.7902 ZZXY= -2.0558
N-N= 3.954604973585D+02 E-N=-2.367907877104D+03 KE= 6.680039299478D+02
D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
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 1 0.000566533 -0.001329923 0.000046509
2 6 0.001985129 -0.001546005 -0.000152233
3 6 -0.001606043 0.000768782 -0.000390915
4 6 0.001315951 0.000682308 0.000239461
5 6 -0.000690088 0.001605129 0.000006109
6 6 -0.002079101 -0.000031150 0.000055948
7 6 -0.000679520 -0.001129417 -0.000066552
8 1 -0.000014305 -0.000343621 0.000337924
9 1 -0.000370345 0.000679361 -0.000207549
10 1 -0.000016051 0.000081792 0.000042307
11 1 0.000059610 -0.000078085 0.000025406
12 16 0.000700976 0.000580843 0.000140410
13 6 0.000653437 0.000054858 -0.000821730
14 1 -0.000062416 -0.000013998 0.000298323
15 1 0.000088419 0.000454238 0.000223164
16 1 0.000147814 -0.000435110 0.000223418
-------------------------------------------------------------------
Cartesian Forces: Max 0.002079101 RMS 0.000744564
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.001704596 RMS 0.000567386
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 -- En-DIIS/RFO-DIIS
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00598 0.00683 0.01554 0.01901 0.02174
Eigenvalues --- 0.02193 0.02197 0.02208 0.02210 0.02217
Eigenvalues --- 0.02221 0.07121 0.07214 0.15999 0.15999
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.22000 0.22961 0.23995 0.24979
Eigenvalues --- 0.24994 0.26195 0.27520 0.31731 0.34280
Eigenvalues --- 0.34539 0.34551 0.35304 0.35313 0.35437
Eigenvalues --- 0.35452 0.42643 0.42785 0.46698 0.46730
Eigenvalues --- 0.47066 0.47601
RFO step: Lambda=-2.16885227D-04 EMin= 5.97843231D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.02671524 RMS(Int)= 0.00144536
Iteration 2 RMS(Cart)= 0.00132050 RMS(Int)= 0.00000485
Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000475
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.53763 0.00131 0.00000 0.00498 0.00498 2.54262
R2 2.63296 0.00104 0.00000 0.00220 0.00220 2.63516
R3 2.62296 0.00137 0.00000 0.00288 0.00288 2.62584
R4 2.04971 0.00028 0.00000 0.00080 0.00080 2.05051
R5 2.63188 0.00146 0.00000 0.00310 0.00310 2.63498
R6 3.36900 0.00123 0.00000 0.00447 0.00447 3.37347
R7 2.62444 0.00120 0.00000 0.00253 0.00253 2.62697
R8 2.04947 0.00040 0.00000 0.00114 0.00114 2.05061
R9 2.63336 0.00154 0.00000 0.00332 0.00332 2.63668
R10 2.05169 0.00008 0.00000 0.00022 0.00022 2.05191
R11 2.63491 0.00170 0.00000 0.00368 0.00368 2.63859
R12 2.84639 -0.00083 0.00000 -0.00261 -0.00261 2.84378
R13 2.05184 0.00004 0.00000 0.00011 0.00011 2.05195
R14 2.06860 0.00030 0.00000 0.00088 0.00088 2.06948
R15 2.06411 0.00024 0.00000 0.00069 0.00069 2.06480
R16 2.06430 0.00019 0.00000 0.00055 0.00055 2.06485
A1 2.09655 -0.00062 0.00000 -0.00272 -0.00273 2.09383
A2 2.09891 0.00049 0.00000 0.00254 0.00253 2.10144
A3 2.08770 0.00012 0.00000 0.00022 0.00022 2.08792
A4 2.07864 0.00088 0.00000 0.00359 0.00359 2.08223
A5 2.13875 -0.00141 0.00000 -0.00558 -0.00559 2.13316
A6 2.06508 0.00053 0.00000 0.00217 0.00216 2.06724
A7 2.09717 -0.00033 0.00000 -0.00144 -0.00144 2.09573
A8 2.09435 0.00083 0.00000 0.00492 0.00491 2.09926
A9 2.09164 -0.00051 0.00000 -0.00345 -0.00345 2.08819
A10 2.11875 -0.00025 0.00000 -0.00099 -0.00099 2.11776
A11 2.07796 0.00009 0.00000 0.00031 0.00031 2.07827
A12 2.08644 0.00015 0.00000 0.00068 0.00068 2.08712
A13 2.05563 0.00028 0.00000 0.00131 0.00131 2.05694
A14 2.11426 -0.00020 0.00000 -0.00092 -0.00092 2.11334
A15 2.11312 -0.00008 0.00000 -0.00042 -0.00042 2.11270
A16 2.11941 0.00003 0.00000 0.00028 0.00028 2.11969
A17 2.07781 -0.00010 0.00000 -0.00069 -0.00069 2.07711
A18 2.08590 0.00008 0.00000 0.00044 0.00044 2.08634
A19 1.68897 0.00091 0.00000 0.00570 0.00570 1.69467
A20 1.93309 -0.00010 0.00000 -0.00166 -0.00167 1.93142
A21 1.94210 -0.00013 0.00000 -0.00027 -0.00028 1.94182
A22 1.94237 -0.00021 0.00000 -0.00081 -0.00081 1.94156
A23 1.87847 -0.00002 0.00000 -0.00104 -0.00104 1.87743
A24 1.87828 -0.00001 0.00000 -0.00107 -0.00107 1.87720
A25 1.88689 0.00049 0.00000 0.00497 0.00497 1.89186
D1 -0.01632 0.00005 0.00000 0.00271 0.00272 -0.01360
D2 -3.11679 -0.00006 0.00000 -0.00231 -0.00230 -3.11909
D3 3.11902 0.00021 0.00000 0.00968 0.00968 3.12871
D4 0.01855 0.00010 0.00000 0.00466 0.00467 0.02322
D5 0.01861 -0.00003 0.00000 -0.00111 -0.00111 0.01750
D6 -3.13571 0.00004 0.00000 0.00174 0.00174 -3.13397
D7 -3.11677 -0.00019 0.00000 -0.00804 -0.00803 -3.12480
D8 0.01210 -0.00012 0.00000 -0.00519 -0.00518 0.00692
D9 -0.00018 -0.00004 0.00000 -0.00248 -0.00249 -0.00267
D10 3.13428 0.00006 0.00000 0.00221 0.00222 3.13650
D11 3.10203 0.00002 0.00000 0.00214 0.00215 3.10418
D12 -0.04669 0.00012 0.00000 0.00684 0.00686 -0.03983
D13 -0.46772 0.00071 0.00000 0.10714 0.10713 -0.36059
D14 2.71468 0.00059 0.00000 0.10212 0.10212 2.81681
D15 0.01505 0.00001 0.00000 0.00063 0.00063 0.01568
D16 -3.13565 0.00001 0.00000 0.00076 0.00076 -3.13490
D17 -3.11942 -0.00010 0.00000 -0.00409 -0.00408 -3.12350
D18 0.01306 -0.00010 0.00000 -0.00396 -0.00395 0.00910
D19 -0.01289 0.00002 0.00000 0.00099 0.00099 -0.01189
D20 3.10832 -0.00001 0.00000 -0.00057 -0.00057 3.10775
D21 3.13786 0.00001 0.00000 0.00086 0.00087 3.13873
D22 -0.02412 -0.00001 0.00000 -0.00070 -0.00069 -0.02481
D23 -0.00394 -0.00001 0.00000 -0.00078 -0.00078 -0.00472
D24 -3.13275 -0.00008 0.00000 -0.00364 -0.00363 -3.13639
D25 -3.12516 0.00001 0.00000 0.00078 0.00079 -3.12437
D26 0.02922 -0.00005 0.00000 -0.00207 -0.00207 0.02715
D27 -1.56303 -0.00000 0.00000 0.00000 0.00000 -1.56303
D28 0.52575 -0.00019 0.00000 -0.00259 -0.00259 0.52316
D29 2.63144 0.00021 0.00000 0.00299 0.00299 2.63443
D30 1.55749 -0.00002 0.00000 -0.00159 -0.00159 1.55591
D31 -2.63691 -0.00021 0.00000 -0.00418 -0.00418 -2.64109
D32 -0.53122 0.00019 0.00000 0.00140 0.00140 -0.52982
Item Value Threshold Converged?
Maximum Force 0.001705 0.000450 NO
RMS Force 0.000567 0.000300 NO
Maximum Displacement 0.171926 0.001800 NO
RMS Displacement 0.026752 0.001200 NO
Predicted change in Energy=-1.108830D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 2.997055 -1.176774 0.431972
2 6 0 0.294863 -1.195385 -0.000697
3 6 0 0.993696 0.011078 0.024197
4 6 0 0.283664 1.211131 0.025436
5 6 0 -1.106157 1.198332 -0.001186
6 6 0 -1.820774 -0.000002 -0.010838
7 6 0 -1.094654 -1.192621 -0.007553
8 1 0 0.829504 -2.139516 -0.014135
9 1 0 0.811320 2.159035 0.049413
10 1 0 -1.642552 2.142405 -0.006144
11 1 0 -1.623080 -2.141136 -0.019777
12 16 0 2.777426 0.078517 0.000271
13 6 0 -3.325547 -0.007435 0.003938
14 1 0 -3.701859 -0.015681 1.032340
15 1 0 -3.730952 0.879701 -0.488511
16 1 0 -3.722040 -0.892625 -0.499214
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 C 2.736675 0.000000
3 C 2.364470 1.394468 0.000000
4 C 3.637286 2.406683 1.394372 0.000000
5 C 4.760788 2.773579 2.412385 1.390135 0.000000
6 C 4.979192 2.430013 2.814711 2.428336 1.395269
7 C 4.115277 1.389536 2.410623 2.771077 2.390990
8 H 2.413329 1.085083 2.157193 3.395046 3.858521
9 H 4.006422 3.394315 2.155834 1.085136 2.145281
10 H 5.721438 3.859333 3.390175 2.139761 1.085826
11 H 4.741278 2.138531 3.388433 3.856865 3.379290
12 S 1.345496 2.790332 1.785165 2.739032 4.041808
13 C 6.444056 3.810330 4.319331 3.809432 2.525786
14 H 6.825249 4.293327 4.802636 4.289909 3.046255
15 H 7.095241 4.555340 4.831116 4.060927 2.688598
16 H 6.789262 4.059026 4.829991 4.554856 3.385702
6 7 8 9 10
6 C 0.000000
7 C 1.396282 0.000000
8 H 3.406099 2.144536 0.000000
9 H 3.404848 3.856110 4.299059 0.000000
10 H 2.149812 3.379733 4.944287 2.454557 0.000000
11 H 2.150260 1.085847 2.452592 4.941919 4.283607
12 S 4.598884 4.075397 2.951996 2.862961 4.878103
13 C 1.504864 2.526200 4.670176 4.670047 2.730273
14 H 2.151034 3.043696 5.112635 5.105323 3.158564
15 H 2.156578 3.387611 5.489851 4.749557 2.487673
16 H 2.156409 2.689775 4.744111 5.492265 3.711980
11 12 13 14 15
11 H 0.000000
12 S 4.928663 0.000000
13 C 2.729768 6.103580 0.000000
14 H 3.153701 6.561645 1.095121 0.000000
15 H 3.713258 6.575697 1.092643 1.765090 0.000000
16 H 2.488829 6.590574 1.092671 1.764964 1.772381
16
16 H 0.000000
Stoichiometry C7H8S
Framework group C1[X(C7H8S)]
Deg. of freedom 42
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 1 0 -2.998973 1.181385 0.403264
2 6 0 -0.294522 1.198768 -0.015100
3 6 0 -0.993654 -0.007548 0.008486
4 6 0 -0.283813 -1.207692 0.015878
5 6 0 1.106131 -1.195135 -0.003396
6 6 0 1.820965 0.003080 -0.011640
7 6 0 1.095011 1.195802 -0.014580
8 1 0 -0.828947 2.142942 -0.033252
9 1 0 -0.811728 -2.155476 0.038941
10 1 0 1.642407 -2.139289 -0.003631
11 1 0 1.623633 2.144219 -0.025887
12 16 0 -2.777242 -0.074793 -0.024768
13 6 0 3.325639 0.010340 0.011102
14 1 0 3.696492 0.020580 1.041468
15 1 0 3.733521 -0.877830 -0.477424
16 1 0 3.724924 0.894473 -0.491699
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4636542 0.9706131 0.8289580
Standard basis: 6-311+G(d,p) (5D, 7F)
There are 240 symmetry adapted cartesian basis functions of A symmetry.
There are 232 symmetry adapted basis functions of A symmetry.
232 basis functions, 366 primitive gaussians, 240 cartesian basis functions
33 alpha electrons 33 beta electrons
nuclear repulsion energy 395.1653208886 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 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 = 395.1578693650 Hartrees.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : PCM.
Atomic radii : SMD-Coulomb.
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : VdW (van der Waals Surface) (Alpha=1.000).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 16.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844
------------------------------------------------------------------------------
Spheres list:
ISph on Nord Re0 Alpha Xe Ye Ze
1 H 1 1.2000 1.000 -2.998973 1.181385 0.403264
2 C 2 1.8500 1.000 -0.294522 1.198768 -0.015100
3 C 3 1.8500 1.000 -0.993654 -0.007548 0.008486
4 C 4 1.8500 1.000 -0.283813 -1.207692 0.015878
5 C 5 1.8500 1.000 1.106131 -1.195135 -0.003396
6 C 6 1.8500 1.000 1.820965 0.003080 -0.011640
7 C 7 1.8500 1.000 1.095011 1.195802 -0.014580
8 H 8 1.2000 1.000 -0.828947 2.142942 -0.033252
9 H 9 1.2000 1.000 -0.811728 -2.155476 0.038941
10 H 10 1.2000 1.000 1.642407 -2.139289 -0.003631
11 H 11 1.2000 1.000 1.623633 2.144219 -0.025887
12 S 12 2.4900 1.000 -2.777242 -0.074793 -0.024768
13 C 13 1.8500 1.000 3.325639 0.010340 0.011102
14 H 14 1.2000 1.000 3.696492 0.020580 1.041468
15 H 15 1.2000 1.000 3.733521 -0.877830 -0.477424
16 H 16 1.2000 1.000 3.724924 0.894473 -0.491699
------------------------------------------------------------------------------
------------------------------------------------------------------------------
Atomic radii for non-electrostatic terms: SMD-CDS.
------------------------------------------------------------------------------
Nuclear repulsion after PCM non-electrostatic terms = 395.1552428817 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 232 RedAO= T EigKep= 2.64D-06 NBF= 232
NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232
Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 1.000000 0.000381 0.000003 -0.000428 Ang= 0.07 deg.
ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Inv3: Mode=1 IEnd= 5787963.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1369.
Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1382 268.
Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1357.
Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1236 207.
Error on total polarization charges = 0.03631
SCF Done: E(RwB97XD) = -669.744339788 A.U. after 14 cycles
NFock= 14 Conv=0.59D-08 -V/T= 2.0027
SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65
(included in total energy above)
D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
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 1 -0.000329057 -0.000029000 -0.000340623
2 6 0.000366972 -0.000012675 0.000373396
3 6 -0.000481627 -0.000155572 -0.000307063
4 6 0.000686418 -0.000203783 -0.000144352
5 6 0.000189670 -0.000223427 0.000207970
6 6 -0.000033872 -0.000247480 -0.000001347
7 6 -0.000166784 0.000393574 -0.000101235
8 1 -0.000111963 0.000037712 0.000049980
9 1 -0.000115266 0.000077814 -0.000152740
10 1 0.000032598 -0.000046800 0.000017211
11 1 -0.000020888 0.000025149 -0.000050391
12 16 0.000077397 0.000420161 0.000458279
13 6 0.000011448 -0.000028903 -0.000278216
14 1 -0.000098484 -0.000003051 0.000062720
15 1 0.000005202 0.000004086 0.000107415
16 1 -0.000011763 -0.000007803 0.000098996
-------------------------------------------------------------------
Cartesian Forces: Max 0.000686418 RMS 0.000220809
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000792240 RMS 0.000171178
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
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2
DE= -1.57D-04 DEPred=-1.11D-04 R= 1.41D+00
TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D-01 4.5062D-01
Trust test= 1.41D+00 RLast= 1.50D-01 DXMaxT set to 4.51D-01
ITU= 1 0
Eigenvalues --- 0.00274 0.00683 0.01555 0.01889 0.02176
Eigenvalues --- 0.02178 0.02195 0.02206 0.02208 0.02218
Eigenvalues --- 0.02259 0.07106 0.07238 0.15795 0.15999
Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.17169 0.22056 0.22783 0.24108 0.24993
Eigenvalues --- 0.25560 0.26762 0.29074 0.32162 0.34270
Eigenvalues --- 0.34543 0.34604 0.35304 0.35319 0.35441
Eigenvalues --- 0.35575 0.42652 0.42749 0.46641 0.47055
Eigenvalues --- 0.47374 0.54434
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1
RFO step: Lambda=-1.47059117D-04.
DidBck=F Rises=F RFO-DIIS coefs: 2.51598 -1.51598
Iteration 1 RMS(Cart)= 0.03839637 RMS(Int)= 0.00330876
Iteration 2 RMS(Cart)= 0.00310741 RMS(Int)= 0.00001167
Iteration 3 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000971
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000971
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54262 -0.00013 0.00756 -0.00608 0.00148 2.54410
R2 2.63516 -0.00013 0.00334 -0.00277 0.00058 2.63574
R3 2.62584 0.00012 0.00437 -0.00262 0.00175 2.62759
R4 2.05051 -0.00009 0.00121 -0.00125 -0.00003 2.05048
R5 2.63498 -0.00056 0.00470 -0.00521 -0.00050 2.63448
R6 3.37347 -0.00024 0.00678 -0.00611 0.00067 3.37414
R7 2.62697 -0.00002 0.00384 -0.00277 0.00107 2.62804
R8 2.05061 0.00001 0.00173 -0.00116 0.00057 2.05118
R9 2.63668 0.00001 0.00503 -0.00344 0.00159 2.63826
R10 2.05191 -0.00006 0.00034 -0.00050 -0.00016 2.05176
R11 2.63859 -0.00036 0.00558 -0.00512 0.00046 2.63905
R12 2.84378 0.00009 -0.00396 0.00322 -0.00073 2.84305
R13 2.05195 -0.00001 0.00017 -0.00017 -0.00000 2.05195
R14 2.06948 0.00009 0.00133 -0.00048 0.00085 2.07033
R15 2.06480 -0.00005 0.00105 -0.00094 0.00010 2.06490
R16 2.06485 -0.00004 0.00084 -0.00075 0.00008 2.06493
A1 2.09383 -0.00009 -0.00413 0.00225 -0.00189 2.09194
A2 2.10144 0.00013 0.00383 -0.00151 0.00231 2.10374
A3 2.08792 -0.00004 0.00033 -0.00073 -0.00042 2.08750
A4 2.08223 0.00019 0.00544 -0.00253 0.00290 2.08514
A5 2.13316 0.00019 -0.00848 0.00722 -0.00128 2.13188
A6 2.06724 -0.00037 0.00327 -0.00458 -0.00134 2.06591
A7 2.09573 -0.00017 -0.00218 0.00015 -0.00203 2.09370
A8 2.09926 0.00023 0.00745 -0.00304 0.00440 2.10366
A9 2.08819 -0.00006 -0.00524 0.00288 -0.00237 2.08582
A10 2.11776 0.00021 -0.00150 0.00254 0.00104 2.11879
A11 2.07827 -0.00011 0.00046 -0.00113 -0.00066 2.07760
A12 2.08712 -0.00010 0.00104 -0.00138 -0.00034 2.08678
A13 2.05694 -0.00018 0.00198 -0.00248 -0.00051 2.05642
A14 2.11334 0.00012 -0.00139 0.00170 0.00031 2.11365
A15 2.11270 0.00006 -0.00064 0.00082 0.00018 2.11288
A16 2.11969 0.00005 0.00043 0.00020 0.00062 2.12031
A17 2.07711 0.00001 -0.00105 0.00082 -0.00023 2.07688
A18 2.08634 -0.00006 0.00066 -0.00102 -0.00036 2.08598
A19 1.69467 -0.00079 0.00864 -0.01402 -0.00537 1.68929
A20 1.93142 0.00006 -0.00253 0.00203 -0.00049 1.93093
A21 1.94182 0.00001 -0.00042 0.00054 0.00012 1.94194
A22 1.94156 0.00004 -0.00124 0.00145 0.00021 1.94176
A23 1.87743 -0.00008 -0.00158 -0.00006 -0.00164 1.87580
A24 1.87720 -0.00008 -0.00163 0.00002 -0.00161 1.87559
A25 1.89186 0.00004 0.00753 -0.00416 0.00337 1.89523
D1 -0.01360 0.00006 0.00412 0.00237 0.00649 -0.00711
D2 -3.11909 -0.00003 -0.00349 -0.00126 -0.00474 -3.12383
D3 3.12871 0.00003 0.01468 -0.00710 0.00759 3.13629
D4 0.02322 -0.00006 0.00708 -0.01073 -0.00364 0.01958
D5 0.01750 -0.00011 -0.00168 -0.00672 -0.00839 0.00911
D6 -3.13397 -0.00006 0.00264 -0.00646 -0.00382 -3.13778
D7 -3.12480 -0.00008 -0.01217 0.00267 -0.00948 -3.13428
D8 0.00692 -0.00003 -0.00786 0.00294 -0.00491 0.00201
D9 -0.00267 0.00003 -0.00377 0.00450 0.00072 -0.00195
D10 3.13650 0.00002 0.00336 -0.00103 0.00233 3.13883
D11 3.10418 0.00014 0.00326 0.00824 0.01152 3.11570
D12 -0.03983 0.00013 0.01039 0.00270 0.01313 -0.02670
D13 -0.36059 0.00048 0.16241 0.00443 0.16682 -0.19378
D14 2.81681 0.00037 0.15481 0.00079 0.15562 2.97243
D15 0.01568 -0.00009 0.00095 -0.00724 -0.00629 0.00939
D16 -3.13490 -0.00003 0.00115 -0.00301 -0.00187 -3.13676
D17 -3.12350 -0.00008 -0.00618 -0.00173 -0.00789 -3.13139
D18 0.00910 -0.00002 -0.00599 0.00250 -0.00347 0.00563
D19 -0.01189 0.00005 0.00150 0.00296 0.00446 -0.00743
D20 3.10775 0.00005 -0.00086 0.00446 0.00360 3.11134
D21 3.13873 -0.00001 0.00131 -0.00130 0.00002 3.13875
D22 -0.02481 -0.00001 -0.00105 0.00020 -0.00085 -0.02566
D23 -0.00472 0.00005 -0.00118 0.00405 0.00287 -0.00185
D24 -3.13639 0.00000 -0.00551 0.00378 -0.00173 -3.13811
D25 -3.12437 0.00004 0.00119 0.00254 0.00374 -3.12063
D26 0.02715 0.00000 -0.00313 0.00226 -0.00086 0.02629
D27 -1.56303 -0.00000 0.00001 -0.00110 -0.00109 -1.56412
D28 0.52316 -0.00005 -0.00393 0.00053 -0.00340 0.51976
D29 2.63443 0.00004 0.00453 -0.00341 0.00112 2.63555
D30 1.55591 -0.00000 -0.00240 0.00041 -0.00200 1.55391
D31 -2.64109 -0.00005 -0.00634 0.00203 -0.00430 -2.64539
D32 -0.52982 0.00003 0.00212 -0.00190 0.00022 -0.52960
Item Value Threshold Converged?
Maximum Force 0.000792 0.000450 NO
RMS Force 0.000171 0.000300 YES
Maximum Displacement 0.265193 0.001800 NO
RMS Displacement 0.038566 0.001200 NO
Predicted change in Energy=-7.723671D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 2.988190 -1.218713 0.291638
2 6 0 0.298720 -1.190860 0.029891
3 6 0 0.993319 0.018498 0.049345
4 6 0 0.282732 1.217839 0.035994
5 6 0 -1.107432 1.201108 0.001166
6 6 0 -1.820334 0.000787 -0.009888
7 6 0 -1.091538 -1.190385 0.006043
8 1 0 0.834433 -2.134445 0.034897
9 1 0 0.805696 2.168827 0.053337
10 1 0 -1.645624 2.143962 -0.013404
11 1 0 -1.618120 -2.139936 -0.005290
12 16 0 2.777421 0.089474 0.053539
13 6 0 -3.324774 -0.009653 -0.008650
14 1 0 -3.709977 -0.015477 1.016952
15 1 0 -3.727643 0.876279 -0.505448
16 1 0 -3.715157 -0.898283 -0.510611
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 C 2.702320 0.000000
3 C 2.359853 1.394772 0.000000
4 C 3.649883 2.408760 1.394106 0.000000
5 C 4.765924 2.774815 2.411233 1.390701 0.000000
6 C 4.969910 2.431460 2.814332 2.430269 1.396110
7 C 4.089810 1.390463 2.410373 2.772915 2.391551
8 H 2.354390 1.085065 2.158846 3.397379 3.859779
9 H 4.036768 3.397804 2.158503 1.085436 2.144589
10 H 5.733487 3.860490 3.389035 2.139790 1.085742
11 H 4.706900 2.139219 3.388426 3.858704 3.379855
12 S 1.346279 2.789941 1.785519 2.738063 4.041109
13 C 6.434711 3.811357 4.318573 3.810883 2.526389
14 H 6.843925 4.292490 4.801917 4.292444 3.047153
15 H 7.080025 4.557549 4.830224 4.061149 2.688434
16 H 6.758783 4.060660 4.829470 4.556300 3.386678
6 7 8 9 10
6 C 0.000000
7 C 1.396527 0.000000
8 H 3.407200 2.145099 0.000000
9 H 3.405941 3.858243 4.303408 0.000000
10 H 2.150287 3.380127 4.945482 2.452355 0.000000
11 H 2.150257 1.085847 2.452889 4.944063 4.283994
12 S 4.599048 4.075431 2.953196 2.865555 4.877369
13 C 1.504476 2.526199 4.670721 4.670161 2.730865
14 H 2.150678 3.042790 5.109415 5.107939 3.160121
15 H 2.156361 3.388477 5.492629 4.747009 2.486751
16 H 2.156248 2.689913 4.745993 5.492115 3.712875
11 12 13 14 15
11 H 0.000000
12 S 4.928946 0.000000
13 C 2.729612 6.103317 0.000000
14 H 3.151852 6.559384 1.095571 0.000000
15 H 3.714539 6.576275 1.092698 1.764439 0.000000
16 H 2.488898 6.591472 1.092716 1.764320 1.774614
16
16 H 0.000000
Stoichiometry C7H8S
Framework group C1[X(C7H8S)]
Deg. of freedom 42
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 1 0 -2.988934 1.232439 0.216244
2 6 0 -0.296123 1.198892 -0.007761
3 6 0 -0.993013 -0.009205 0.007610
4 6 0 -0.284382 -1.209775 0.009769
5 6 0 1.106160 -1.195517 -0.005707
6 6 0 1.821219 0.003552 -0.012381
7 6 0 1.094330 1.195995 -0.012176
8 1 0 -0.830223 2.143380 -0.014631
9 1 0 -0.809179 -2.159801 0.024225
10 1 0 1.642874 -2.139322 -0.008369
11 1 0 1.622658 2.144606 -0.020567
12 16 0 -2.777120 -0.077196 -0.012799
13 6 0 3.325510 0.011498 0.009832
14 1 0 3.696362 0.021476 1.040679
15 1 0 3.733749 -0.877415 -0.477162
16 1 0 3.724401 0.897122 -0.490753
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4576131 0.9710682 0.8287765
Standard basis: 6-311+G(d,p) (5D, 7F)
There are 240 symmetry adapted cartesian basis functions of A symmetry.
There are 232 symmetry adapted basis functions of A symmetry.
232 basis functions, 366 primitive gaussians, 240 cartesian basis functions
33 alpha electrons 33 beta electrons
nuclear repulsion energy 395.1303866854 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 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 = 395.1229357473 Hartrees.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : PCM.
Atomic radii : SMD-Coulomb.
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : VdW (van der Waals Surface) (Alpha=1.000).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 16.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844
------------------------------------------------------------------------------
Spheres list:
ISph on Nord Re0 Alpha Xe Ye Ze
1 H 1 1.2000 1.000 -2.988934 1.232439 0.216244
2 C 2 1.8500 1.000 -0.296123 1.198892 -0.007761
3 C 3 1.8500 1.000 -0.993013 -0.009205 0.007610
4 C 4 1.8500 1.000 -0.284382 -1.209775 0.009769
5 C 5 1.8500 1.000 1.106160 -1.195517 -0.005707
6 C 6 1.8500 1.000 1.821219 0.003552 -0.012381
7 C 7 1.8500 1.000 1.094330 1.195995 -0.012176
8 H 8 1.2000 1.000 -0.830223 2.143380 -0.014631
9 H 9 1.2000 1.000 -0.809179 -2.159801 0.024225
10 H 10 1.2000 1.000 1.642874 -2.139322 -0.008369
11 H 11 1.2000 1.000 1.622658 2.144606 -0.020567
12 S 12 2.4900 1.000 -2.777120 -0.077196 -0.012799
13 C 13 1.8500 1.000 3.325510 0.011498 0.009832
14 H 14 1.2000 1.000 3.696362 0.021476 1.040679
15 H 15 1.2000 1.000 3.733749 -0.877415 -0.477162
16 H 16 1.2000 1.000 3.724401 0.897122 -0.490753
------------------------------------------------------------------------------
------------------------------------------------------------------------------
Atomic radii for non-electrostatic terms: SMD-CDS.
------------------------------------------------------------------------------
Nuclear repulsion after PCM non-electrostatic terms = 395.1203040560 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 232 RedAO= T EigKep= 2.65D-06 NBF= 232
NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232
Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 1.000000 0.000270 -0.000012 -0.000036 Ang= 0.03 deg.
ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Inv3: Mode=1 IEnd= 5771307.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1367.
Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1013 300.
Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1367.
Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1387 1239.
Error on total polarization charges = 0.03626
SCF Done: E(RwB97XD) = -669.744455112 A.U. after 14 cycles
NFock= 14 Conv=0.59D-08 -V/T= 2.0027
SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65
(included in total energy above)
D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
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 1 -0.000040321 0.000494211 -0.000316335
2 6 -0.000772843 0.000789429 0.000376657
3 6 0.000887173 -0.000651423 -0.000376511
4 6 -0.000727015 -0.000182090 -0.000078190
5 6 0.000427615 -0.000672267 0.000150580
6 6 0.000817725 -0.000107352 0.000017689
7 6 0.000209846 0.000680658 -0.000012605
8 1 -0.000036227 0.000102944 -0.000123291
9 1 0.000079571 -0.000257280 -0.000154725
10 1 -0.000016905 0.000007195 -0.000004941
11 1 0.000001369 -0.000005662 -0.000059591
12 16 -0.000496703 -0.000194302 0.000552722
13 6 -0.000233640 0.000002742 0.000337153
14 1 0.000003718 0.000001717 -0.000122874
15 1 -0.000046854 -0.000198290 -0.000089376
16 1 -0.000056510 0.000189770 -0.000096363
-------------------------------------------------------------------
Cartesian Forces: Max 0.000887173 RMS 0.000367243
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000842524 RMS 0.000253236
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-04 DEPred=-7.72D-05 R= 1.49D+00
TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 7.5785D-01 6.9076D-01
Trust test= 1.49D+00 RLast= 2.30D-01 DXMaxT set to 6.91D-01
ITU= 1 1 0
Eigenvalues --- 0.00098 0.00683 0.01557 0.01878 0.02165
Eigenvalues --- 0.02182 0.02203 0.02207 0.02212 0.02230
Eigenvalues --- 0.02275 0.07246 0.07254 0.15980 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16303
Eigenvalues --- 0.17740 0.22081 0.23271 0.24465 0.25004
Eigenvalues --- 0.25649 0.26957 0.29907 0.32616 0.34338
Eigenvalues --- 0.34544 0.34657 0.35304 0.35325 0.35455
Eigenvalues --- 0.35724 0.42683 0.43043 0.46860 0.47123
Eigenvalues --- 0.47683 0.63046
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1
RFO step: Lambda=-1.61400994D-04.
DidBck=F Rises=F RFO-DIIS coefs: 1.88467 -0.24308 -0.64159
Iteration 1 RMS(Cart)= 0.04659114 RMS(Int)= 0.00558668
Iteration 2 RMS(Cart)= 0.00582760 RMS(Int)= 0.00005488
Iteration 3 RMS(Cart)= 0.00006971 RMS(Int)= 0.00001705
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001705
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54410 -0.00054 0.00451 -0.00392 0.00059 2.54468
R2 2.63574 -0.00054 0.00192 -0.00200 -0.00007 2.63567
R3 2.62759 -0.00050 0.00340 -0.00229 0.00110 2.62870
R4 2.05048 -0.00011 0.00048 -0.00053 -0.00005 2.05043
R5 2.63448 -0.00036 0.00154 -0.00145 0.00011 2.63459
R6 3.37414 -0.00052 0.00346 -0.00343 0.00003 3.37417
R7 2.62804 -0.00061 0.00257 -0.00235 0.00022 2.62826
R8 2.05118 -0.00019 0.00123 -0.00103 0.00021 2.05138
R9 2.63826 -0.00067 0.00354 -0.00283 0.00069 2.63896
R10 2.05176 0.00001 0.00000 0.00004 0.00005 2.05180
R11 2.63905 -0.00081 0.00277 -0.00303 -0.00027 2.63878
R12 2.84305 0.00033 -0.00232 0.00200 -0.00032 2.84273
R13 2.05195 0.00000 0.00007 -0.00000 0.00007 2.05202
R14 2.07033 -0.00012 0.00132 -0.00079 0.00052 2.07085
R15 2.06490 -0.00010 0.00053 -0.00053 0.00000 2.06490
R16 2.06493 -0.00009 0.00043 -0.00046 -0.00003 2.06490
A1 2.09194 0.00026 -0.00342 0.00243 -0.00099 2.09095
A2 2.10374 -0.00015 0.00366 -0.00189 0.00176 2.10551
A3 2.08750 -0.00012 -0.00023 -0.00053 -0.00078 2.08673
A4 2.08514 -0.00050 0.00487 -0.00385 0.00098 2.08612
A5 2.13188 0.00084 -0.00472 0.00567 0.00087 2.13276
A6 2.06591 -0.00034 0.00020 -0.00175 -0.00162 2.06428
A7 2.09370 0.00022 -0.00272 0.00196 -0.00075 2.09295
A8 2.10366 -0.00030 0.00704 -0.00413 0.00290 2.10657
A9 2.08582 0.00009 -0.00431 0.00217 -0.00215 2.08367
A10 2.11879 0.00012 0.00028 0.00050 0.00077 2.11956
A11 2.07760 -0.00005 -0.00039 -0.00009 -0.00048 2.07712
A12 2.08678 -0.00007 0.00013 -0.00041 -0.00028 2.08650
A13 2.05642 -0.00018 0.00039 -0.00119 -0.00082 2.05560
A14 2.11365 0.00008 -0.00031 0.00063 0.00032 2.11397
A15 2.11288 0.00010 -0.00011 0.00061 0.00051 2.11339
A16 2.12031 0.00009 0.00073 0.00016 0.00087 2.12118
A17 2.07688 -0.00005 -0.00065 -0.00000 -0.00066 2.07623
A18 2.08598 -0.00004 -0.00004 -0.00016 -0.00021 2.08577
A19 1.68929 0.00011 -0.00110 0.00093 -0.00016 1.68913
A20 1.93093 0.00007 -0.00151 0.00158 0.00007 1.93100
A21 1.94194 0.00007 -0.00007 0.00027 0.00020 1.94214
A22 1.94176 0.00008 -0.00034 0.00044 0.00009 1.94185
A23 1.87580 -0.00001 -0.00212 0.00104 -0.00108 1.87472
A24 1.87559 -0.00001 -0.00212 0.00109 -0.00103 1.87456
A25 1.89523 -0.00022 0.00617 -0.00448 0.00169 1.89692
D1 -0.00711 0.00001 0.00748 -0.00089 0.00659 -0.00052
D2 -3.12383 -0.00008 -0.00567 -0.00412 -0.00978 -3.13361
D3 3.13629 -0.00005 0.01293 -0.00612 0.00682 -3.14007
D4 0.01958 -0.00015 -0.00022 -0.00935 -0.00956 0.01002
D5 0.00911 -0.00005 -0.00813 -0.00113 -0.00926 -0.00015
D6 -3.13778 -0.00005 -0.00226 -0.00269 -0.00494 3.14046
D7 -3.13428 0.00001 -0.01354 0.00405 -0.00948 3.13943
D8 0.00201 0.00001 -0.00767 0.00249 -0.00516 -0.00315
D9 -0.00195 0.00004 -0.00096 0.00214 0.00116 -0.00079
D10 3.13883 0.00005 0.00348 0.00143 0.00491 -3.13945
D11 3.11570 0.00015 0.01157 0.00535 0.01693 3.13263
D12 -0.02670 0.00016 0.01601 0.00464 0.02068 -0.00602
D13 -0.19378 0.00033 0.21631 0.00166 0.21794 0.02417
D14 2.97243 0.00023 0.20320 -0.00150 0.20173 -3.10903
D15 0.00939 -0.00005 -0.00516 -0.00140 -0.00657 0.00283
D16 -3.13676 -0.00001 -0.00117 -0.00006 -0.00123 -3.13799
D17 -3.13139 -0.00006 -0.00960 -0.00069 -0.01027 3.14152
D18 0.00563 -0.00002 -0.00561 0.00065 -0.00493 0.00070
D19 -0.00743 0.00001 0.00458 -0.00058 0.00401 -0.00342
D20 3.11134 0.00004 0.00282 0.00157 0.00440 3.11574
D21 3.13875 -0.00003 0.00057 -0.00193 -0.00135 3.13740
D22 -0.02566 -0.00001 -0.00119 0.00022 -0.00097 -0.02663
D23 -0.00185 0.00004 0.00204 0.00187 0.00392 0.00207
D24 -3.13811 0.00004 -0.00386 0.00343 -0.00041 -3.13853
D25 -3.12063 0.00002 0.00381 -0.00028 0.00354 -3.11709
D26 0.02629 0.00002 -0.00209 0.00128 -0.00080 0.02549
D27 -1.56412 -0.00001 -0.00097 -0.00056 -0.00153 -1.56565
D28 0.51976 0.00008 -0.00467 0.00197 -0.00270 0.51706
D29 2.63555 -0.00010 0.00291 -0.00325 -0.00034 2.63521
D30 1.55391 0.00001 -0.00278 0.00164 -0.00115 1.55277
D31 -2.64539 0.00010 -0.00649 0.00417 -0.00232 -2.64771
D32 -0.52960 -0.00008 0.00109 -0.00106 0.00004 -0.52956
Item Value Threshold Converged?
Maximum Force 0.000843 0.000450 NO
RMS Force 0.000253 0.000300 YES
Maximum Displacement 0.352063 0.001800 NO
RMS Displacement 0.049283 0.001200 NO
Predicted change in Energy=-8.214652D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 2.991292 -1.234112 0.105334
2 6 0 0.299464 -1.189516 0.069409
3 6 0 0.992733 0.020643 0.082924
4 6 0 0.282359 1.219816 0.050651
5 6 0 -1.107571 1.201656 0.004409
6 6 0 -1.820404 0.000873 -0.007416
7 6 0 -1.090862 -1.189351 0.024602
8 1 0 0.834088 -2.133343 0.095428
9 1 0 0.802646 2.172521 0.058451
10 1 0 -1.645846 2.144183 -0.023709
11 1 0 -1.616659 -2.139380 0.013510
12 16 0 2.776155 0.094991 0.127793
13 6 0 -3.324576 -0.010250 -0.024238
14 1 0 -3.722276 -0.011136 0.996897
15 1 0 -3.722003 0.873527 -0.529191
16 1 0 -3.708627 -0.902098 -0.525343
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 C 2.692437 0.000000
3 C 2.359905 1.394736 0.000000
4 C 3.655553 2.409465 1.394162 0.000000
5 C 4.769049 2.775189 2.410857 1.390817 0.000000
6 C 4.968935 2.432440 2.814656 2.431214 1.396477
7 C 4.083198 1.391048 2.410157 2.773175 2.391151
8 H 2.337144 1.085040 2.159857 3.398542 3.860122
9 H 4.049384 3.399500 2.160396 1.085544 2.143462
10 H 5.738692 3.860887 3.388642 2.139617 1.085767
11 H 4.696930 2.139367 3.388133 3.858995 3.379612
12 S 1.346589 2.790585 1.785535 2.736823 4.040205
13 C 6.434657 3.812230 4.318749 3.811646 2.526786
14 H 6.882045 4.292226 4.802881 4.295081 3.048373
15 H 7.064920 4.559240 4.830200 4.060917 2.688430
16 H 6.737722 4.062159 4.829516 4.556562 3.387021
6 7 8 9 10
6 C 0.000000
7 C 1.396385 0.000000
8 H 3.407607 2.145128 0.000000
9 H 3.405992 3.858588 4.306137 0.000000
10 H 2.150468 3.379763 4.945857 2.450034 0.000000
11 H 2.150032 1.085882 2.452123 4.944446 4.283825
12 S 4.599510 4.076028 2.956035 2.866300 4.876088
13 C 1.504307 2.526290 4.670795 4.669613 2.731248
14 H 2.150792 3.042677 5.106551 5.111160 3.162056
15 H 2.156352 3.388961 5.494488 4.743960 2.486063
16 H 2.156152 2.690288 4.747377 5.490508 3.713022
11 12 13 14 15
11 H 0.000000
12 S 4.929735 0.000000
13 C 2.729762 6.103532 0.000000
14 H 3.151206 6.557149 1.095848 0.000000
15 H 3.715456 6.577523 1.092698 1.763966 0.000000
16 H 2.489491 6.593419 1.092700 1.763863 1.775680
16
16 H 0.000000
Stoichiometry C7H8S
Framework group C1[X(C7H8S)]
Deg. of freedom 42
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 1 0 -2.988205 1.250845 -0.033265
2 6 0 -0.296472 1.199608 0.000886
3 6 0 -0.992952 -0.008774 0.005189
4 6 0 -0.285051 -1.209831 0.000007
5 6 0 1.105652 -1.195303 -0.010338
6 6 0 1.821622 0.003668 -0.012377
7 6 0 1.094543 1.195821 -0.007882
8 1 0 -0.829174 2.144864 0.006217
9 1 0 -0.807802 -2.161217 0.001217
10 1 0 1.642062 -2.139284 -0.017681
11 1 0 1.622879 2.144495 -0.012220
12 16 0 -2.777123 -0.078565 0.004374
13 6 0 3.325748 0.011104 0.009697
14 1 0 3.696879 0.018499 1.040760
15 1 0 3.733854 -0.877275 -0.478383
16 1 0 3.724926 0.898357 -0.487728
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4563421 0.9711078 0.8286282
Standard basis: 6-311+G(d,p) (5D, 7F)
There are 240 symmetry adapted cartesian basis functions of A symmetry.
There are 232 symmetry adapted basis functions of A symmetry.
232 basis functions, 366 primitive gaussians, 240 cartesian basis functions
33 alpha electrons 33 beta electrons
nuclear repulsion energy 395.1099308491 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 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 = 395.1024808336 Hartrees.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : PCM.
Atomic radii : SMD-Coulomb.
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : VdW (van der Waals Surface) (Alpha=1.000).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 16.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844
------------------------------------------------------------------------------
Spheres list:
ISph on Nord Re0 Alpha Xe Ye Ze
1 H 1 1.2000 1.000 -2.988205 1.250845 -0.033265
2 C 2 1.8500 1.000 -0.296472 1.199608 0.000886
3 C 3 1.8500 1.000 -0.992952 -0.008774 0.005189
4 C 4 1.8500 1.000 -0.285051 -1.209831 0.000007
5 C 5 1.8500 1.000 1.105652 -1.195303 -0.010338
6 C 6 1.8500 1.000 1.821622 0.003668 -0.012377
7 C 7 1.8500 1.000 1.094543 1.195821 -0.007882
8 H 8 1.2000 1.000 -0.829174 2.144864 0.006217
9 H 9 1.2000 1.000 -0.807802 -2.161217 0.001217
10 H 10 1.2000 1.000 1.642062 -2.139284 -0.017681
11 H 11 1.2000 1.000 1.622879 2.144495 -0.012220
12 S 12 2.4900 1.000 -2.777123 -0.078565 0.004374
13 C 13 1.8500 1.000 3.325748 0.011104 0.009697
14 H 14 1.2000 1.000 3.696879 0.018499 1.040760
15 H 15 1.2000 1.000 3.733854 -0.877275 -0.478383
16 H 16 1.2000 1.000 3.724926 0.898357 -0.487728
------------------------------------------------------------------------------
------------------------------------------------------------------------------
Atomic radii for non-electrostatic terms: SMD-CDS.
------------------------------------------------------------------------------
Nuclear repulsion after PCM non-electrostatic terms = 395.0998478479 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 232 RedAO= T EigKep= 2.64D-06 NBF= 232
NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232
Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000035 -0.000001 0.000030 Ang= -0.01 deg.
ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Inv3: Mode=1 IEnd= 5787963.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1370.
Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 568 180.
Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1374.
Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1385 315.
Error on total polarization charges = 0.03633
SCF Done: E(RwB97XD) = -669.744517011 A.U. after 14 cycles
NFock= 14 Conv=0.43D-08 -V/T= 2.0027
SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65
(included in total energy above)
D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
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 1 -0.000018380 0.000714900 0.000107333
2 6 -0.001381827 0.001111783 0.000413307
3 6 0.001482330 -0.000694630 -0.000470147
4 6 -0.001438461 -0.000187160 0.000029784
5 6 0.000414346 -0.000737983 0.000200893
6 6 0.001225164 0.000038825 0.000072500
7 6 0.000409457 0.000534336 -0.000053076
8 1 0.000074092 0.000163835 -0.000242161
9 1 0.000285897 -0.000459794 -0.000140839
10 1 -0.000018613 0.000004108 -0.000028449
11 1 0.000007692 -0.000004656 -0.000060530
12 16 -0.000643703 -0.000468807 0.000146058
13 6 -0.000372505 -0.000006921 0.000679818
14 1 0.000112516 0.000004280 -0.000226383
15 1 -0.000054142 -0.000283768 -0.000209870
16 1 -0.000083863 0.000271652 -0.000218238
-------------------------------------------------------------------
Cartesian Forces: Max 0.001482330 RMS 0.000531328
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000935078 RMS 0.000324705
Search for a local minimum.
Step number 4 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 2 3 4
DE= -6.19D-05 DEPred=-8.21D-05 R= 7.54D-01
TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 1.1617D+00 8.9863D-01
Trust test= 7.54D-01 RLast= 3.00D-01 DXMaxT set to 8.99D-01
ITU= 1 1 1 0
Eigenvalues --- 0.00183 0.00683 0.01556 0.01886 0.02161
Eigenvalues --- 0.02182 0.02203 0.02207 0.02211 0.02228
Eigenvalues --- 0.02290 0.07250 0.07267 0.15997 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16397
Eigenvalues --- 0.17720 0.22078 0.23394 0.24503 0.25008
Eigenvalues --- 0.25650 0.26962 0.29938 0.32630 0.34354
Eigenvalues --- 0.34544 0.34660 0.35304 0.35325 0.35457
Eigenvalues --- 0.35735 0.42686 0.43042 0.46870 0.47121
Eigenvalues --- 0.47748 0.63551
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1
RFO step: Lambda=-2.96903191D-05.
DidBck=T Rises=F RFO-DIIS coefs: 0.79947 0.22628 -0.04971 0.02396
Iteration 1 RMS(Cart)= 0.01137850 RMS(Int)= 0.00023685
Iteration 2 RMS(Cart)= 0.00021379 RMS(Int)= 0.00000142
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000142
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54468 -0.00071 -0.00020 -0.00126 -0.00146 2.54322
R2 2.63567 -0.00068 -0.00002 -0.00074 -0.00076 2.63491
R3 2.62870 -0.00082 -0.00025 -0.00088 -0.00113 2.62757
R4 2.05043 -0.00011 -0.00001 -0.00011 -0.00012 2.05031
R5 2.63459 -0.00035 -0.00011 -0.00005 -0.00016 2.63442
R6 3.37417 -0.00065 -0.00010 -0.00106 -0.00116 3.37301
R7 2.62826 -0.00082 -0.00008 -0.00090 -0.00098 2.62728
R8 2.05138 -0.00027 -0.00005 -0.00040 -0.00045 2.05093
R9 2.63896 -0.00088 -0.00018 -0.00093 -0.00111 2.63785
R10 2.05180 0.00001 -0.00002 0.00007 0.00005 2.05185
R11 2.63878 -0.00085 -0.00002 -0.00081 -0.00084 2.63795
R12 2.84273 0.00040 0.00011 0.00054 0.00065 2.84338
R13 2.05202 0.00000 -0.00002 0.00002 0.00000 2.05202
R14 2.07085 -0.00025 -0.00010 -0.00042 -0.00053 2.07032
R15 2.06490 -0.00011 -0.00001 -0.00013 -0.00015 2.06475
R16 2.06490 -0.00009 -0.00001 -0.00012 -0.00012 2.06478
A1 2.09095 0.00045 0.00022 0.00108 0.00130 2.09225
A2 2.10551 -0.00037 -0.00036 -0.00103 -0.00139 2.10412
A3 2.08673 -0.00009 0.00014 -0.00004 0.00010 2.08682
A4 2.08612 -0.00073 -0.00021 -0.00167 -0.00187 2.08425
A5 2.13276 0.00094 -0.00007 0.00195 0.00188 2.13463
A6 2.06428 -0.00020 0.00024 -0.00023 0.00001 2.06429
A7 2.09295 0.00037 0.00013 0.00106 0.00119 2.09414
A8 2.10657 -0.00067 -0.00059 -0.00217 -0.00276 2.10381
A9 2.08367 0.00030 0.00045 0.00111 0.00157 2.08523
A10 2.11956 -0.00000 -0.00010 -0.00023 -0.00033 2.11923
A11 2.07712 0.00001 0.00007 0.00015 0.00022 2.07734
A12 2.08650 -0.00001 0.00003 0.00008 0.00011 2.08661
A13 2.05560 -0.00008 0.00012 -0.00010 0.00002 2.05562
A14 2.11397 0.00002 -0.00003 -0.00003 -0.00007 2.11391
A15 2.11339 0.00006 -0.00009 0.00016 0.00007 2.11346
A16 2.12118 -0.00002 -0.00017 -0.00014 -0.00030 2.12088
A17 2.07623 0.00000 0.00014 -0.00004 0.00010 2.07633
A18 2.08577 0.00001 0.00002 0.00018 0.00020 2.08597
A19 1.68913 0.00025 -0.00024 0.00212 0.00188 1.69101
A20 1.93100 0.00002 0.00001 0.00042 0.00044 1.93144
A21 1.94214 0.00007 -0.00003 -0.00003 -0.00006 1.94208
A22 1.94185 0.00011 0.00001 0.00012 0.00013 1.94198
A23 1.87472 0.00007 0.00020 0.00069 0.00089 1.87561
A24 1.87456 0.00006 0.00019 0.00073 0.00092 1.87548
A25 1.89692 -0.00034 -0.00037 -0.00192 -0.00230 1.89463
D1 -0.00052 0.00003 -0.00122 0.00168 0.00046 -0.00006
D2 -3.13361 -0.00012 0.00190 -0.00477 -0.00287 -3.13649
D3 -3.14007 -0.00009 -0.00140 -0.00159 -0.00299 3.14012
D4 0.01002 -0.00025 0.00171 -0.00804 -0.00632 0.00369
D5 -0.00015 -0.00008 0.00167 -0.00297 -0.00130 -0.00145
D6 3.14046 -0.00008 0.00085 -0.00245 -0.00160 3.13886
D7 3.13943 0.00004 0.00185 0.00027 0.00212 3.14154
D8 -0.00315 0.00005 0.00103 0.00078 0.00181 -0.00134
D9 -0.00079 0.00004 -0.00015 0.00057 0.00042 -0.00037
D10 -3.13945 0.00003 -0.00098 0.00106 0.00009 -3.13936
D11 3.13263 0.00019 -0.00315 0.00678 0.00363 3.13626
D12 -0.00602 0.00018 -0.00397 0.00727 0.00329 -0.00273
D13 0.02417 -0.00004 -0.04198 0.00197 -0.04000 -0.01583
D14 -3.10903 -0.00019 -0.03889 -0.00439 -0.04329 3.13087
D15 0.00283 -0.00006 0.00114 -0.00164 -0.00050 0.00233
D16 -3.13799 -0.00001 0.00018 0.00010 0.00028 -3.13772
D17 3.14152 -0.00006 0.00195 -0.00213 -0.00017 3.14135
D18 0.00070 0.00000 0.00099 -0.00040 0.00060 0.00130
D19 -0.00342 0.00002 -0.00071 0.00041 -0.00030 -0.00372
D20 3.11574 0.00005 -0.00078 0.00163 0.00086 3.11660
D21 3.13740 -0.00004 0.00025 -0.00133 -0.00108 3.13632
D22 -0.02663 -0.00001 0.00019 -0.00011 0.00008 -0.02655
D23 0.00207 0.00006 -0.00069 0.00190 0.00121 0.00328
D24 -3.13853 0.00006 0.00013 0.00138 0.00151 -3.13702
D25 -3.11709 0.00003 -0.00063 0.00068 0.00005 -3.11705
D26 0.02549 0.00002 0.00019 0.00016 0.00035 0.02584
D27 -1.56565 -0.00001 0.00028 -0.00063 -0.00035 -1.56600
D28 0.51706 0.00013 0.00052 0.00049 0.00101 0.51807
D29 2.63521 -0.00017 0.00003 -0.00190 -0.00188 2.63333
D30 1.55277 0.00002 0.00022 0.00063 0.00085 1.55361
D31 -2.64771 0.00017 0.00045 0.00175 0.00221 -2.64550
D32 -0.52956 -0.00014 -0.00004 -0.00064 -0.00068 -0.53024
Item Value Threshold Converged?
Maximum Force 0.000935 0.000450 NO
RMS Force 0.000325 0.000300 NO
Maximum Displacement 0.081334 0.001800 NO
RMS Displacement 0.011384 0.001200 NO
Predicted change in Energy=-1.488997D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 2.993194 -1.232150 0.148374
2 6 0 0.298805 -1.189044 0.060287
3 6 0 0.993238 0.019987 0.073326
4 6 0 0.281872 1.218578 0.045283
5 6 0 -1.107711 1.201070 0.004267
6 6 0 -1.820377 0.000867 -0.007039
7 6 0 -1.091054 -1.189103 0.019682
8 1 0 0.833846 -2.132710 0.080257
9 1 0 0.803959 2.170030 0.052742
10 1 0 -1.645902 2.143759 -0.020840
11 1 0 -1.616746 -2.139178 0.007422
12 16 0 2.776014 0.095662 0.117250
13 6 0 -3.324940 -0.010017 -0.019308
14 1 0 -3.719878 -0.012611 1.002596
15 1 0 -3.723664 0.873967 -0.522705
16 1 0 -3.710745 -0.900084 -0.522085
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 C 2.696173 0.000000
3 C 2.360785 1.394333 0.000000
4 C 3.656223 2.407728 1.394076 0.000000
5 C 4.770613 2.773819 2.411164 1.390298 0.000000
6 C 4.971414 2.431328 2.814828 2.430023 1.395890
7 C 4.086502 1.390452 2.410197 2.771734 2.390281
8 H 2.340605 1.084976 2.158601 3.396620 3.858693
9 H 4.046817 3.396853 2.158456 1.085307 2.143762
10 H 5.739914 3.859539 3.388854 2.139309 1.085791
11 H 4.700437 2.138898 3.387972 3.857552 3.378814
12 S 1.345816 2.791107 1.784922 2.736214 4.039556
13 C 6.437433 3.811557 4.319275 3.810867 2.526537
14 H 6.876213 4.292057 4.803964 4.294913 3.048459
15 H 7.071228 4.558086 4.830497 4.060257 2.688476
16 H 6.745560 4.061914 4.829959 4.555395 3.386397
6 7 8 9 10
6 C 0.000000
7 C 1.395942 0.000000
8 H 3.406563 2.144599 0.000000
9 H 3.405287 3.856934 4.302931 0.000000
10 H 2.150028 3.378975 4.944447 2.451106 0.000000
11 H 2.149759 1.085884 2.451683 4.942786 4.283130
12 S 4.599049 4.076072 2.956184 2.862895 4.875153
13 C 1.504652 2.526264 4.670251 4.669646 2.730920
14 H 2.151197 3.043184 5.107047 5.111873 3.162078
15 H 2.156552 3.388374 5.493138 4.744500 2.486229
16 H 2.156496 2.690692 4.747156 5.489861 3.712116
11 12 13 14 15
11 H 0.000000
12 S 4.929798 0.000000
13 C 2.729829 6.103397 0.000000
14 H 3.152114 6.556842 1.095569 0.000000
15 H 3.714725 6.577319 1.092620 1.764251 0.000000
16 H 2.490093 6.593808 1.092635 1.764184 1.774098
16
16 H 0.000000
Stoichiometry C7H8S
Framework group C1[X(C7H8S)]
Deg. of freedom 42
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 1 0 -2.991266 1.249658 0.020467
2 6 0 -0.295665 1.199176 -0.002735
3 6 0 -0.993447 -0.007988 0.001699
4 6 0 -0.284826 -1.208527 -0.001315
5 6 0 1.105383 -1.194794 -0.009133
6 6 0 1.821328 0.003508 -0.011339
7 6 0 1.094763 1.195463 -0.010020
8 1 0 -0.828502 2.144299 -0.001870
9 1 0 -0.809488 -2.158589 -0.000042
10 1 0 1.641494 -2.138983 -0.015065
11 1 0 1.623140 2.144107 -0.015996
12 16 0 -2.776960 -0.078876 0.003388
13 6 0 3.325776 0.010520 0.012381
14 1 0 3.696134 0.018980 1.043416
15 1 0 3.734072 -0.877825 -0.475426
16 1 0 3.725894 0.896218 -0.486915
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4619517 0.9711301 0.8287777
Standard basis: 6-311+G(d,p) (5D, 7F)
There are 240 symmetry adapted cartesian basis functions of A symmetry.
There are 232 symmetry adapted basis functions of A symmetry.
232 basis functions, 366 primitive gaussians, 240 cartesian basis functions
33 alpha electrons 33 beta electrons
nuclear repulsion energy 395.1820462882 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 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 = 395.1745966149 Hartrees.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : PCM.
Atomic radii : SMD-Coulomb.
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : VdW (van der Waals Surface) (Alpha=1.000).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 16.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844
------------------------------------------------------------------------------
Spheres list:
ISph on Nord Re0 Alpha Xe Ye Ze
1 H 1 1.2000 1.000 -2.991266 1.249658 0.020467
2 C 2 1.8500 1.000 -0.295665 1.199176 -0.002735
3 C 3 1.8500 1.000 -0.993447 -0.007988 0.001699
4 C 4 1.8500 1.000 -0.284826 -1.208527 -0.001315
5 C 5 1.8500 1.000 1.105383 -1.194794 -0.009133
6 C 6 1.8500 1.000 1.821328 0.003508 -0.011339
7 C 7 1.8500 1.000 1.094763 1.195463 -0.010020
8 H 8 1.2000 1.000 -0.828502 2.144299 -0.001870
9 H 9 1.2000 1.000 -0.809488 -2.158589 -0.000042
10 H 10 1.2000 1.000 1.641494 -2.138983 -0.015065
11 H 11 1.2000 1.000 1.623140 2.144107 -0.015996
12 S 12 2.4900 1.000 -2.776960 -0.078876 0.003388
13 C 13 1.8500 1.000 3.325776 0.010520 0.012381
14 H 14 1.2000 1.000 3.696134 0.018980 1.043416
15 H 15 1.2000 1.000 3.734072 -0.877825 -0.475426
16 H 16 1.2000 1.000 3.725894 0.896218 -0.486915
------------------------------------------------------------------------------
------------------------------------------------------------------------------
Atomic radii for non-electrostatic terms: SMD-CDS.
------------------------------------------------------------------------------
Nuclear repulsion after PCM non-electrostatic terms = 395.1719625569 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 232 RedAO= T EigKep= 2.63D-06 NBF= 232
NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232
Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 1.000000 0.000031 0.000005 0.000032 Ang= 0.01 deg.
ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Inv3: Mode=1 IEnd= 5771307.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1376.
Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 567 180.
Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1376.
Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1375 1233.
Error on total polarization charges = 0.03632
SCF Done: E(RwB97XD) = -669.744534969 A.U. after 12 cycles
NFock= 12 Conv=0.70D-08 -V/T= 2.0027
SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65
(included in total energy above)
D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
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 1 -0.000092865 0.000295917 -0.000028547
2 6 -0.000633712 0.000498519 0.000098692
3 6 0.000969192 -0.000561781 0.000019010
4 6 -0.000690044 0.000016423 -0.000014077
5 6 0.000315183 -0.000318554 -0.000015752
6 6 0.000523693 -0.000084293 0.000000943
7 6 0.000118927 0.000296575 0.000023257
8 1 0.000029475 0.000041482 -0.000119622
9 1 0.000142469 -0.000153106 -0.000062173
10 1 0.000008230 -0.000003460 0.000006188
11 1 0.000014056 0.000000906 -0.000022981
12 16 -0.000487342 -0.000017753 0.000073745
13 6 -0.000184481 0.000001333 0.000367412
14 1 0.000041404 -0.000000604 -0.000106798
15 1 -0.000033083 -0.000128373 -0.000109142
16 1 -0.000041102 0.000116768 -0.000110155
-------------------------------------------------------------------
Cartesian Forces: Max 0.000969192 RMS 0.000274679
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000601271 RMS 0.000163275
Search for a local minimum.
Step number 5 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 2 3 4 5
DE= -1.80D-05 DEPred=-1.49D-05 R= 1.21D+00
TightC=F SS= 1.41D+00 RLast= 6.02D-02 DXNew= 1.5113D+00 1.8067D-01
Trust test= 1.21D+00 RLast= 6.02D-02 DXMaxT set to 8.99D-01
ITU= 1 1 1 1 0
Eigenvalues --- 0.00208 0.00684 0.01550 0.01916 0.02043
Eigenvalues --- 0.02187 0.02195 0.02207 0.02209 0.02212
Eigenvalues --- 0.02324 0.06915 0.07244 0.15338 0.15998
Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16049
Eigenvalues --- 0.17804 0.21955 0.22092 0.24110 0.24971
Eigenvalues --- 0.25482 0.26697 0.27796 0.31877 0.34236
Eigenvalues --- 0.34543 0.34592 0.35304 0.35330 0.35456
Eigenvalues --- 0.35588 0.42628 0.42700 0.46481 0.46996
Eigenvalues --- 0.47267 0.52524
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1
RFO step: Lambda=-1.11646677D-05.
DidBck=F Rises=F RFO-DIIS coefs: 1.19121 0.22260 -0.85537 0.21211 0.22944
Iteration 1 RMS(Cart)= 0.00513407 RMS(Int)= 0.00003822
Iteration 2 RMS(Cart)= 0.00003296 RMS(Int)= 0.00000945
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000945
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54322 -0.00030 -0.00183 0.00072 -0.00112 2.54211
R2 2.63491 -0.00025 -0.00093 0.00042 -0.00052 2.63439
R3 2.62757 -0.00032 -0.00119 0.00038 -0.00082 2.62676
R4 2.05031 -0.00002 -0.00021 0.00021 -0.00000 2.05031
R5 2.63442 -0.00009 -0.00048 0.00062 0.00014 2.63456
R6 3.37301 -0.00057 -0.00153 -0.00047 -0.00200 3.37102
R7 2.62728 -0.00044 -0.00115 0.00016 -0.00099 2.62629
R8 2.05093 -0.00007 -0.00051 0.00030 -0.00022 2.05072
R9 2.63785 -0.00031 -0.00139 0.00069 -0.00070 2.63715
R10 2.05185 -0.00001 0.00005 -0.00004 0.00001 2.05186
R11 2.63795 -0.00043 -0.00132 0.00058 -0.00073 2.63721
R12 2.84338 0.00022 0.00091 -0.00030 0.00061 2.84399
R13 2.05202 -0.00001 0.00000 -0.00002 -0.00001 2.05201
R14 2.07032 -0.00011 -0.00046 -0.00001 -0.00047 2.06985
R15 2.06475 -0.00004 -0.00023 0.00015 -0.00008 2.06467
R16 2.06478 -0.00003 -0.00020 0.00014 -0.00006 2.06472
A1 2.09225 0.00019 0.00130 -0.00024 0.00106 2.09330
A2 2.10412 -0.00014 -0.00113 0.00008 -0.00106 2.10306
A3 2.08682 -0.00005 -0.00017 0.00016 -0.00001 2.08682
A4 2.08425 -0.00032 -0.00206 0.00048 -0.00156 2.08269
A5 2.13463 0.00060 0.00257 -0.00029 0.00230 2.13693
A6 2.06429 -0.00028 -0.00058 -0.00019 -0.00074 2.06355
A7 2.09414 0.00014 0.00114 -0.00022 0.00092 2.09506
A8 2.10381 -0.00027 -0.00239 0.00011 -0.00228 2.10153
A9 2.08523 0.00014 0.00125 0.00010 0.00135 2.08659
A10 2.11923 0.00005 0.00002 -0.00019 -0.00017 2.11906
A11 2.07734 -0.00003 0.00007 -0.00004 0.00003 2.07737
A12 2.08661 -0.00002 -0.00010 0.00023 0.00014 2.08675
A13 2.05562 -0.00006 -0.00041 0.00037 -0.00004 2.05558
A14 2.11391 0.00002 0.00019 -0.00024 -0.00005 2.11386
A15 2.11346 0.00003 0.00024 -0.00013 0.00010 2.11356
A16 2.12088 0.00001 -0.00004 -0.00020 -0.00022 2.12066
A17 2.07633 -0.00001 0.00001 -0.00003 -0.00002 2.07631
A18 2.08597 0.00001 0.00001 0.00023 0.00024 2.08621
A19 1.69101 -0.00012 0.00136 -0.00092 0.00044 1.69144
A20 1.93144 0.00003 0.00072 -0.00024 0.00048 1.93192
A21 1.94208 0.00003 0.00008 -0.00016 -0.00008 1.94199
A22 1.94198 0.00004 0.00016 -0.00012 0.00004 1.94202
A23 1.87561 0.00003 0.00069 0.00014 0.00083 1.87644
A24 1.87548 0.00003 0.00071 0.00014 0.00085 1.87633
A25 1.89463 -0.00016 -0.00237 0.00027 -0.00209 1.89253
D1 -0.00006 -0.00003 -0.00067 -0.00050 -0.00118 -0.00124
D2 -3.13649 -0.00003 -0.00198 -0.00015 -0.00214 -3.13863
D3 3.14012 -0.00007 -0.00332 -0.00029 -0.00362 3.13650
D4 0.00369 -0.00007 -0.00463 0.00006 -0.00458 -0.00089
D5 -0.00145 0.00000 -0.00012 0.00003 -0.00009 -0.00154
D6 3.13886 -0.00001 -0.00106 0.00041 -0.00066 3.13820
D7 3.14154 0.00004 0.00251 -0.00018 0.00232 -3.13932
D8 -0.00134 0.00003 0.00157 0.00020 0.00176 0.00042
D9 -0.00037 0.00003 0.00081 0.00037 0.00119 0.00082
D10 -3.13936 0.00004 0.00051 0.00137 0.00188 -3.13748
D11 3.13626 0.00003 0.00212 0.00003 0.00213 3.13839
D12 -0.00273 0.00004 0.00182 0.00103 0.00281 0.00009
D13 -0.01583 0.00002 -0.01570 -0.00024 -0.01591 -0.03174
D14 3.13087 0.00003 -0.01695 0.00011 -0.01686 3.11401
D15 0.00233 -0.00000 -0.00018 0.00024 0.00006 0.00239
D16 -3.13772 -0.00001 0.00019 -0.00036 -0.00017 -3.13789
D17 3.14135 -0.00002 0.00014 -0.00075 -0.00063 3.14072
D18 0.00130 -0.00002 0.00051 -0.00135 -0.00086 0.00044
D19 -0.00372 -0.00002 -0.00060 -0.00069 -0.00130 -0.00502
D20 3.11660 -0.00001 0.00053 -0.00082 -0.00030 3.11630
D21 3.13632 -0.00002 -0.00097 -0.00009 -0.00107 3.13525
D22 -0.02655 -0.00000 0.00015 -0.00021 -0.00007 -0.02662
D23 0.00328 0.00002 0.00076 0.00056 0.00132 0.00460
D24 -3.13702 0.00004 0.00171 0.00018 0.00189 -3.13513
D25 -3.11705 0.00001 -0.00036 0.00069 0.00032 -3.11672
D26 0.02584 0.00002 0.00059 0.00031 0.00090 0.02674
D27 -1.56600 -0.00000 -0.00022 0.00000 -0.00022 -1.56622
D28 0.51807 0.00007 0.00117 -0.00008 0.00109 0.51915
D29 2.63333 -0.00008 -0.00168 0.00007 -0.00162 2.63171
D30 1.55361 0.00001 0.00093 -0.00012 0.00081 1.55442
D31 -2.64550 0.00008 0.00232 -0.00021 0.00211 -2.64339
D32 -0.53024 -0.00007 -0.00053 -0.00006 -0.00059 -0.53083
Item Value Threshold Converged?
Maximum Force 0.000601 0.000450 NO
RMS Force 0.000163 0.000300 YES
Maximum Displacement 0.035121 0.001800 NO
RMS Displacement 0.005136 0.001200 NO
Predicted change in Energy=-2.773113D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 2.994096 -1.229301 0.166960
2 6 0 0.298186 -1.189005 0.056222
3 6 0 0.993703 0.019079 0.069926
4 6 0 0.281632 1.217362 0.042939
5 6 0 -1.107488 1.200415 0.003808
6 6 0 -1.820257 0.000695 -0.006587
7 6 0 -1.091295 -1.189097 0.017493
8 1 0 0.833367 -2.132670 0.071974
9 1 0 0.805355 2.167793 0.049190
10 1 0 -1.645373 2.143309 -0.020314
11 1 0 -1.616909 -2.139190 0.004084
12 16 0 2.775304 0.096986 0.114752
13 6 0 -3.325164 -0.009769 -0.016442
14 1 0 -3.718856 -0.012680 1.005676
15 1 0 -3.724341 0.873878 -0.519983
16 1 0 -3.712047 -0.898782 -0.520186
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 C 2.698485 0.000000
3 C 2.359966 1.394059 0.000000
4 C 3.654997 2.406461 1.394151 0.000000
5 C 4.770024 2.772723 2.411417 1.389775 0.000000
6 C 4.972022 2.430459 2.815060 2.429129 1.395520
7 C 4.088322 1.390020 2.410322 2.770671 2.389606
8 H 2.343896 1.084975 2.157715 3.395286 3.857593
9 H 4.042858 3.394902 2.157053 1.085193 2.144026
10 H 5.738837 3.858445 3.388986 2.138862 1.085796
11 H 4.702743 2.138494 3.387884 3.856476 3.378235
12 S 1.345226 2.791650 1.783866 2.734739 4.038061
13 C 6.438474 3.811108 4.319827 3.810296 2.526468
14 H 6.873670 4.292066 4.804670 4.294621 3.048702
15 H 7.073376 4.557217 4.831006 4.059887 2.688662
16 H 6.749353 4.061827 4.830610 4.554630 3.385990
6 7 8 9 10
6 C 0.000000
7 C 1.395553 0.000000
8 H 3.405751 2.144207 0.000000
9 H 3.404888 3.855774 4.300614 0.000000
10 H 2.149784 3.378367 4.943346 2.451836 0.000000
11 H 2.149551 1.085876 2.451226 4.941609 4.282663
12 S 4.598170 4.076034 2.957078 2.858887 4.873199
13 C 1.504976 2.526289 4.669894 4.669825 2.730835
14 H 2.151636 3.043771 5.107729 5.112515 3.162321
15 H 2.156748 3.387872 5.492035 4.745137 2.486611
16 H 2.156783 2.691045 4.746991 5.489535 3.711514
11 12 13 14 15
11 H 0.000000
12 S 4.929935 0.000000
13 C 2.730016 6.102812 0.000000
14 H 3.153318 6.555905 1.095320 0.000000
15 H 3.714094 6.576613 1.092579 1.764553 0.000000
16 H 2.490597 6.593968 1.092603 1.764505 1.772703
16
16 H 0.000000
Stoichiometry C7H8S
Framework group C1[X(C7H8S)]
Deg. of freedom 42
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 1 0 -2.992464 1.247902 0.042362
2 6 0 -0.294833 1.199305 -0.005007
3 6 0 -0.994060 -0.006703 0.000098
4 6 0 -0.285109 -1.207135 -0.002602
5 6 0 1.104590 -1.194352 -0.009327
6 6 0 1.820962 0.003265 -0.010668
7 6 0 1.095167 1.195235 -0.011214
8 1 0 -0.827436 2.144554 -0.007781
9 1 0 -0.811651 -2.156028 -0.002566
10 1 0 1.640094 -2.138892 -0.014863
11 1 0 1.623766 2.143738 -0.018361
12 16 0 -2.776445 -0.079304 0.003720
13 6 0 3.325712 0.009428 0.014626
14 1 0 3.695407 0.017797 1.045636
15 1 0 3.733931 -0.878556 -0.473810
16 1 0 3.726901 0.894094 -0.485569
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4660085 0.9713163 0.8290190
Standard basis: 6-311+G(d,p) (5D, 7F)
There are 240 symmetry adapted cartesian basis functions of A symmetry.
There are 232 symmetry adapted basis functions of A symmetry.
232 basis functions, 366 primitive gaussians, 240 cartesian basis functions
33 alpha electrons 33 beta electrons
nuclear repulsion energy 395.2572762055 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 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 = 395.2498269738 Hartrees.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : PCM.
Atomic radii : SMD-Coulomb.
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : VdW (van der Waals Surface) (Alpha=1.000).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 16.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844
------------------------------------------------------------------------------
Spheres list:
ISph on Nord Re0 Alpha Xe Ye Ze
1 H 1 1.2000 1.000 -2.992464 1.247902 0.042362
2 C 2 1.8500 1.000 -0.294833 1.199305 -0.005007
3 C 3 1.8500 1.000 -0.994060 -0.006703 0.000098
4 C 4 1.8500 1.000 -0.285109 -1.207135 -0.002602
5 C 5 1.8500 1.000 1.104590 -1.194352 -0.009327
6 C 6 1.8500 1.000 1.820962 0.003265 -0.010668
7 C 7 1.8500 1.000 1.095167 1.195235 -0.011214
8 H 8 1.2000 1.000 -0.827436 2.144554 -0.007781
9 H 9 1.2000 1.000 -0.811651 -2.156028 -0.002566
10 H 10 1.2000 1.000 1.640094 -2.138892 -0.014863
11 H 11 1.2000 1.000 1.623766 2.143738 -0.018361
12 S 12 2.4900 1.000 -2.776445 -0.079304 0.003720
13 C 13 1.8500 1.000 3.325712 0.009428 0.014626
14 H 14 1.2000 1.000 3.695407 0.017797 1.045636
15 H 15 1.2000 1.000 3.733931 -0.878556 -0.473810
16 H 16 1.2000 1.000 3.726901 0.894094 -0.485569
------------------------------------------------------------------------------
------------------------------------------------------------------------------
Atomic radii for non-electrostatic terms: SMD-CDS.
------------------------------------------------------------------------------
Nuclear repulsion after PCM non-electrostatic terms = 395.2471922939 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 232 RedAO= T EigKep= 2.62D-06 NBF= 232
NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232
Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 1.000000 -0.000001 0.000004 0.000078 Ang= -0.01 deg.
ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Inv3: Mode=1 IEnd= 5762988.
Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1384.
Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 818 65.
Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1384.
Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 568 47.
Error on total polarization charges = 0.03631
SCF Done: E(RwB97XD) = -669.744537670 A.U. after 12 cycles
NFock= 12 Conv=0.32D-08 -V/T= 2.0027
SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65
(included in total energy above)
D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
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 1 -0.000046660 -0.000024317 -0.000068324
2 6 0.000023912 0.000030968 -0.000051634
3 6 0.000290569 -0.000262498 0.000157915
4 6 -0.000062446 0.000099021 -0.000056566
5 6 0.000145299 0.000008782 -0.000039362
6 6 -0.000031161 -0.000132934 -0.000042052
7 6 -0.000087822 0.000110587 0.000031921
8 1 -0.000007549 -0.000023171 0.000000145
9 1 -0.000003045 0.000048446 0.000015850
10 1 0.000004762 -0.000007775 0.000006889
11 1 0.000010424 0.000003983 0.000004823
12 16 -0.000197952 0.000156629 0.000017459
13 6 -0.000013249 0.000004213 0.000033897
14 1 -0.000011607 -0.000001985 -0.000000619
15 1 -0.000009275 -0.000001015 -0.000006639
16 1 -0.000004199 -0.000008933 -0.000003703
-------------------------------------------------------------------
Cartesian Forces: Max 0.000290569 RMS 0.000084181
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000241042 RMS 0.000052247
Search for a local minimum.
Step number 6 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 4 5
6
DE= -2.70D-06 DEPred=-2.77D-06 R= 9.74D-01
TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 1.5113D+00 7.6898D-02
Trust test= 9.74D-01 RLast= 2.56D-02 DXMaxT set to 8.99D-01
ITU= 1 1 1 1 1 0
Eigenvalues --- 0.00182 0.00683 0.01557 0.02020 0.02040
Eigenvalues --- 0.02188 0.02202 0.02208 0.02209 0.02212
Eigenvalues --- 0.02375 0.06887 0.07236 0.15171 0.15998
Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16052
Eigenvalues --- 0.17938 0.21392 0.22100 0.24006 0.24964
Eigenvalues --- 0.25513 0.26775 0.27702 0.31863 0.34246
Eigenvalues --- 0.34544 0.34598 0.35305 0.35334 0.35466
Eigenvalues --- 0.35616 0.42498 0.42694 0.46175 0.47059
Eigenvalues --- 0.47453 0.53634
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1
RFO step: Lambda=-7.24243083D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.12148 -0.36880 0.47918 -0.36745 0.05967
RFO-DIIS coefs: 0.07592
Iteration 1 RMS(Cart)= 0.00640583 RMS(Int)= 0.00009616
Iteration 2 RMS(Cart)= 0.00008985 RMS(Int)= 0.00000334
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000334
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54211 0.00002 -0.00022 0.00026 0.00005 2.54215
R2 2.63439 0.00001 -0.00014 0.00007 -0.00006 2.63433
R3 2.62676 0.00007 -0.00002 0.00017 0.00015 2.62691
R4 2.05031 0.00002 -0.00004 0.00007 0.00004 2.05034
R5 2.63456 0.00009 -0.00008 0.00035 0.00026 2.63483
R6 3.37102 -0.00024 -0.00038 -0.00037 -0.00075 3.37026
R7 2.62629 -0.00007 -0.00016 -0.00002 -0.00018 2.62611
R8 2.05072 0.00004 -0.00003 0.00010 0.00007 2.05079
R9 2.63715 0.00007 -0.00012 0.00025 0.00013 2.63728
R10 2.05186 -0.00001 0.00000 -0.00001 -0.00001 2.05185
R11 2.63721 -0.00009 -0.00029 0.00008 -0.00021 2.63701
R12 2.84399 0.00004 0.00014 -0.00006 0.00007 2.84407
R13 2.05201 -0.00001 0.00000 -0.00002 -0.00001 2.05200
R14 2.06985 0.00000 0.00001 -0.00002 -0.00000 2.06985
R15 2.06467 0.00001 -0.00004 0.00006 0.00002 2.06469
R16 2.06472 0.00001 -0.00004 0.00006 0.00002 2.06474
A1 2.09330 -0.00001 0.00004 -0.00002 0.00003 2.09333
A2 2.10306 0.00003 0.00012 -0.00002 0.00010 2.10316
A3 2.08682 -0.00002 -0.00016 0.00004 -0.00013 2.08669
A4 2.08269 -0.00002 -0.00017 0.00001 -0.00016 2.08253
A5 2.13693 0.00017 0.00062 0.00010 0.00072 2.13766
A6 2.06355 -0.00015 -0.00045 -0.00011 -0.00056 2.06299
A7 2.09506 -0.00002 0.00003 -0.00000 0.00002 2.09509
A8 2.10153 0.00003 0.00011 -0.00001 0.00010 2.10162
A9 2.08659 -0.00002 -0.00014 0.00002 -0.00012 2.08646
A10 2.11906 0.00005 0.00017 -0.00003 0.00015 2.11921
A11 2.07737 -0.00003 -0.00010 0.00001 -0.00008 2.07729
A12 2.08675 -0.00002 -0.00008 0.00002 -0.00006 2.08669
A13 2.05558 -0.00004 -0.00023 0.00004 -0.00019 2.05540
A14 2.11386 0.00002 0.00011 -0.00006 0.00005 2.11391
A15 2.11356 0.00002 0.00012 0.00001 0.00013 2.11369
A16 2.12066 0.00004 0.00014 0.00000 0.00015 2.12080
A17 2.07631 -0.00002 -0.00010 -0.00005 -0.00015 2.07617
A18 2.08621 -0.00001 -0.00005 0.00005 0.00000 2.08621
A19 1.69144 -0.00013 -0.00015 -0.00006 -0.00022 1.69123
A20 1.93192 0.00002 0.00016 -0.00008 0.00008 1.93200
A21 1.94199 0.00001 0.00006 -0.00004 0.00001 1.94201
A22 1.94202 -0.00000 0.00003 -0.00002 0.00001 1.94202
A23 1.87644 -0.00001 -0.00007 0.00006 -0.00001 1.87643
A24 1.87633 -0.00001 -0.00007 0.00006 -0.00000 1.87633
A25 1.89253 -0.00001 -0.00013 0.00004 -0.00009 1.89244
D1 -0.00124 -0.00003 0.00019 0.00002 0.00021 -0.00103
D2 -3.13863 0.00002 -0.00100 -0.00002 -0.00103 -3.13966
D3 3.13650 -0.00001 0.00012 0.00006 0.00018 3.13668
D4 -0.00089 0.00003 -0.00107 0.00001 -0.00106 -0.00195
D5 -0.00154 0.00003 -0.00062 -0.00002 -0.00063 -0.00218
D6 3.13820 0.00002 -0.00045 0.00015 -0.00029 3.13790
D7 -3.13932 0.00001 -0.00054 -0.00006 -0.00060 -3.13992
D8 0.00042 0.00000 -0.00037 0.00011 -0.00026 0.00016
D9 0.00082 0.00001 0.00040 0.00003 0.00044 0.00126
D10 -3.13748 0.00001 0.00086 -0.00002 0.00085 -3.13663
D11 3.13839 -0.00004 0.00156 0.00008 0.00163 3.14001
D12 0.00009 -0.00003 0.00202 0.00003 0.00204 0.00213
D13 -0.03174 0.00006 0.02774 0.00002 0.02777 -0.00397
D14 3.11401 0.00011 0.02658 -0.00003 0.02654 3.14055
D15 0.00239 0.00001 -0.00059 -0.00009 -0.00068 0.00171
D16 -3.13789 -0.00000 -0.00018 -0.00004 -0.00022 -3.13810
D17 3.14072 0.00001 -0.00104 -0.00005 -0.00109 3.13963
D18 0.00044 -0.00001 -0.00063 0.00000 -0.00063 -0.00019
D19 -0.00502 -0.00001 0.00017 0.00010 0.00026 -0.00476
D20 3.11630 -0.00002 0.00033 -0.00025 0.00008 3.11637
D21 3.13525 0.00000 -0.00024 0.00004 -0.00020 3.13505
D22 -0.02662 -0.00000 -0.00009 -0.00030 -0.00039 -0.02701
D23 0.00460 -0.00001 0.00044 -0.00004 0.00040 0.00499
D24 -3.13513 0.00000 0.00027 -0.00021 0.00005 -3.13508
D25 -3.11672 -0.00000 0.00028 0.00030 0.00058 -3.11614
D26 0.02674 0.00001 0.00011 0.00013 0.00024 0.02698
D27 -1.56622 0.00000 -0.00015 0.00043 0.00028 -1.56594
D28 0.51915 0.00001 -0.00009 0.00042 0.00033 0.51948
D29 2.63171 0.00000 -0.00019 0.00042 0.00023 2.63194
D30 1.55442 -0.00000 0.00001 0.00007 0.00008 1.55451
D31 -2.64339 0.00000 0.00007 0.00006 0.00013 -2.64326
D32 -0.53083 -0.00000 -0.00003 0.00006 0.00003 -0.53080
Item Value Threshold Converged?
Maximum Force 0.000241 0.000450 YES
RMS Force 0.000052 0.000300 YES
Maximum Displacement 0.045986 0.001800 NO
RMS Displacement 0.006410 0.001200 NO
Predicted change in Energy=-3.208884D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 2.994947 -1.229205 0.142625
2 6 0 0.298091 -1.189126 0.061298
3 6 0 0.993766 0.018833 0.074753
4 6 0 0.281677 1.217205 0.045077
5 6 0 -1.107294 1.200254 0.004084
6 6 0 -1.820281 0.000586 -0.006378
7 6 0 -1.091393 -1.189077 0.019905
8 1 0 0.832998 -2.132928 0.079280
9 1 0 0.805342 2.167718 0.050290
10 1 0 -1.645034 2.143177 -0.021911
11 1 0 -1.616964 -2.139187 0.006459
12 16 0 2.774792 0.097783 0.124424
13 6 0 -3.325214 -0.009720 -0.018358
14 1 0 -3.720436 -0.011495 1.003169
15 1 0 -3.723592 0.873413 -0.523455
16 1 0 -3.711492 -0.899207 -0.521752
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 C 2.698380 0.000000
3 C 2.359435 1.394026 0.000000
4 C 3.654623 2.406441 1.394291 0.000000
5 C 4.769680 2.772637 2.411473 1.389679 0.000000
6 C 4.972023 2.430533 2.815275 2.429205 1.395588
7 C 4.088380 1.390100 2.410382 2.770586 2.389436
8 H 2.344088 1.084994 2.157763 3.395367 3.857524
9 H 4.042522 3.394971 2.157270 1.085232 2.143898
10 H 5.738419 3.858354 3.389018 2.138721 1.085791
11 H 4.702800 2.138471 3.387864 3.856384 3.378112
12 S 1.345250 2.791804 1.783467 2.734049 4.037389
13 C 6.438749 3.811257 4.320077 3.810384 2.526601
14 H 6.878933 4.292143 4.804849 4.294712 3.048774
15 H 7.071310 4.557404 4.831317 4.060000 2.688892
16 H 6.747342 4.062112 4.830949 4.554766 3.386162
6 7 8 9 10
6 C 0.000000
7 C 1.395444 0.000000
8 H 3.405747 2.144216 0.000000
9 H 3.404934 3.855723 4.300833 0.000000
10 H 2.149802 3.378192 4.943274 2.451563 0.000000
11 H 2.149449 1.085870 2.451053 4.941551 4.282549
12 S 4.597962 4.076067 2.957816 2.858122 4.872362
13 C 1.505016 2.526321 4.669933 4.669844 2.730930
14 H 2.151725 3.043907 5.107623 5.112692 3.162387
15 H 2.156800 3.387856 5.492166 4.745066 2.486815
16 H 2.156830 2.691159 4.747178 5.489541 3.711629
11 12 13 14 15
11 H 0.000000
12 S 4.930058 0.000000
13 C 2.730085 6.102623 0.000000
14 H 3.153585 6.555313 1.095318 0.000000
15 H 3.714087 6.576499 1.092589 1.764554 0.000000
16 H 2.490704 6.594196 1.092613 1.764510 1.772662
16
16 H 0.000000
Stoichiometry C7H8S
Framework group C1[X(C7H8S)]
Deg. of freedom 42
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 1 0 -2.992623 1.248196 0.009798
2 6 0 -0.294716 1.199606 -0.003912
3 6 0 -0.994276 -0.006175 0.000179
4 6 0 -0.285412 -1.206818 -0.003766
5 6 0 1.104195 -1.194246 -0.010184
6 6 0 1.820962 0.003214 -0.010797
7 6 0 1.095361 1.195174 -0.010605
8 1 0 -0.826958 2.145083 -0.005546
9 1 0 -0.812008 -2.155724 -0.005327
10 1 0 1.639472 -2.138906 -0.016496
11 1 0 1.624066 2.143616 -0.017225
12 16 0 -2.776225 -0.079529 0.005897
13 6 0 3.325750 0.008993 0.014726
14 1 0 3.695373 0.016450 1.045766
15 1 0 3.733845 -0.878679 -0.474403
16 1 0 3.727238 0.893940 -0.484754
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4662568 0.9713807 0.8290691
Standard basis: 6-311+G(d,p) (5D, 7F)
There are 240 symmetry adapted cartesian basis functions of A symmetry.
There are 232 symmetry adapted basis functions of A symmetry.
232 basis functions, 366 primitive gaussians, 240 cartesian basis functions
33 alpha electrons 33 beta electrons
nuclear repulsion energy 395.2678541779 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 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 = 395.2604050521 Hartrees.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : PCM.
Atomic radii : SMD-Coulomb.
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : VdW (van der Waals Surface) (Alpha=1.000).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 16.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844
------------------------------------------------------------------------------
Spheres list:
ISph on Nord Re0 Alpha Xe Ye Ze
1 H 1 1.2000 1.000 -2.992623 1.248196 0.009798
2 C 2 1.8500 1.000 -0.294716 1.199606 -0.003912
3 C 3 1.8500 1.000 -0.994276 -0.006175 0.000179
4 C 4 1.8500 1.000 -0.285412 -1.206818 -0.003766
5 C 5 1.8500 1.000 1.104195 -1.194246 -0.010184
6 C 6 1.8500 1.000 1.820962 0.003214 -0.010797
7 C 7 1.8500 1.000 1.095361 1.195174 -0.010605
8 H 8 1.2000 1.000 -0.826958 2.145083 -0.005546
9 H 9 1.2000 1.000 -0.812008 -2.155724 -0.005327
10 H 10 1.2000 1.000 1.639472 -2.138906 -0.016496
11 H 11 1.2000 1.000 1.624066 2.143616 -0.017225
12 S 12 2.4900 1.000 -2.776225 -0.079529 0.005897
13 C 13 1.8500 1.000 3.325750 0.008993 0.014726
14 H 14 1.2000 1.000 3.695373 0.016450 1.045766
15 H 15 1.2000 1.000 3.733845 -0.878679 -0.474403
16 H 16 1.2000 1.000 3.727238 0.893940 -0.484754
------------------------------------------------------------------------------
------------------------------------------------------------------------------
Atomic radii for non-electrostatic terms: SMD-CDS.
------------------------------------------------------------------------------
Nuclear repulsion after PCM non-electrostatic terms = 395.2577704990 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 232 RedAO= T EigKep= 2.62D-06 NBF= 232
NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232
Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000023 0.000000 0.000032 Ang= -0.00 deg.
ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Inv3: Mode=1 IEnd= 5762988.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1383.
Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 565 130.
Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1383.
Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1378 1377.
Error on total polarization charges = 0.03632
SCF Done: E(RwB97XD) = -669.744540383 A.U. after 11 cycles
NFock= 11 Conv=0.99D-08 -V/T= 2.0027
SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65
(included in total energy above)
D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
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 1 -0.000016857 -0.000004387 -0.000007351
2 6 0.000023584 0.000018657 -0.000023251
3 6 0.000115102 -0.000110910 0.000055129
4 6 -0.000042267 0.000050085 -0.000019635
5 6 0.000067655 0.000024517 -0.000011575
6 6 -0.000024487 -0.000070594 -0.000006676
7 6 -0.000045499 0.000042100 0.000005858
8 1 -0.000001055 -0.000007257 0.000001956
9 1 -0.000002965 0.000018133 0.000010261
10 1 -0.000001994 -0.000002869 0.000001516
11 1 0.000006791 -0.000002045 0.000001957
12 16 -0.000073960 0.000051675 -0.000012597
13 6 0.000000561 0.000001231 0.000003401
14 1 -0.000002246 -0.000000452 0.000001497
15 1 -0.000002975 -0.000000666 -0.000002123
16 1 0.000000613 -0.000007217 0.000001634
-------------------------------------------------------------------
Cartesian Forces: Max 0.000115102 RMS 0.000035014
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000090388 RMS 0.000019132
Search for a local minimum.
Step number 7 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 2 3 4 5 6
7
DE= -2.71D-06 DEPred=-3.21D-06 R= 8.46D-01
TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 1.5113D+00 1.1587D-01
Trust test= 8.46D-01 RLast= 3.86D-02 DXMaxT set to 8.99D-01
ITU= 1 1 1 1 1 1 0
Eigenvalues --- 0.00256 0.00682 0.01557 0.02026 0.02072
Eigenvalues --- 0.02189 0.02199 0.02207 0.02210 0.02214
Eigenvalues --- 0.02389 0.06897 0.07235 0.15096 0.15998
Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16063
Eigenvalues --- 0.17980 0.20645 0.22100 0.23803 0.24917
Eigenvalues --- 0.25265 0.26639 0.27151 0.31861 0.34250
Eigenvalues --- 0.34544 0.34600 0.35304 0.35331 0.35461
Eigenvalues --- 0.35619 0.42404 0.42703 0.45871 0.47014
Eigenvalues --- 0.47446 0.54507
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1
RFO step: Lambda=-1.62167009D-07.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
RFO-DIIS uses 4 points instead of 7
DidBck=F Rises=F RFO-DIIS coefs: 0.99250 0.14874 -0.26413 0.12290 0.00000
RFO-DIIS coefs: 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.00069310 RMS(Int)= 0.00000097
Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000021
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54215 0.00000 0.00002 -0.00001 0.00001 2.54217
R2 2.63433 -0.00001 0.00002 -0.00005 -0.00003 2.63430
R3 2.62691 0.00003 0.00002 0.00005 0.00007 2.62698
R4 2.05034 0.00001 0.00001 0.00001 0.00002 2.05036
R5 2.63483 0.00005 0.00004 0.00012 0.00016 2.63499
R6 3.37026 -0.00009 -0.00013 -0.00024 -0.00038 3.36989
R7 2.62611 -0.00003 -0.00002 -0.00008 -0.00010 2.62602
R8 2.05079 0.00001 0.00002 0.00001 0.00004 2.05083
R9 2.63728 0.00004 0.00004 0.00006 0.00009 2.63737
R10 2.05185 -0.00000 -0.00000 0.00000 -0.00000 2.05185
R11 2.63701 -0.00003 0.00000 -0.00010 -0.00010 2.63691
R12 2.84407 0.00000 0.00001 0.00001 0.00002 2.84408
R13 2.05200 -0.00000 -0.00000 -0.00000 -0.00000 2.05199
R14 2.06985 0.00000 -0.00000 -0.00000 -0.00000 2.06985
R15 2.06469 0.00000 0.00001 0.00000 0.00001 2.06471
R16 2.06474 0.00000 0.00001 0.00000 0.00001 2.06475
A1 2.09333 -0.00000 -0.00001 0.00004 0.00003 2.09336
A2 2.10316 0.00001 0.00002 -0.00000 0.00002 2.10318
A3 2.08669 -0.00001 -0.00001 -0.00004 -0.00005 2.08664
A4 2.08253 -0.00001 0.00001 -0.00009 -0.00008 2.08245
A5 2.13766 0.00005 0.00009 0.00019 0.00028 2.13793
A6 2.06299 -0.00005 -0.00010 -0.00010 -0.00020 2.06279
A7 2.09509 -0.00001 -0.00002 0.00003 0.00001 2.09510
A8 2.10162 0.00001 0.00002 0.00000 0.00002 2.10164
A9 2.08646 -0.00001 -0.00000 -0.00003 -0.00003 2.08644
A10 2.11921 0.00002 0.00002 0.00004 0.00005 2.11926
A11 2.07729 -0.00001 -0.00002 0.00001 -0.00001 2.07727
A12 2.08669 -0.00001 0.00001 -0.00005 -0.00004 2.08665
A13 2.05540 -0.00001 -0.00001 -0.00006 -0.00007 2.05533
A14 2.11391 0.00000 0.00000 0.00001 0.00001 2.11392
A15 2.11369 0.00001 0.00000 0.00005 0.00005 2.11375
A16 2.12080 0.00001 0.00000 0.00004 0.00005 2.12085
A17 2.07617 -0.00001 -0.00001 -0.00005 -0.00007 2.07610
A18 2.08621 -0.00000 0.00001 0.00001 0.00002 2.08623
A19 1.69123 -0.00005 -0.00017 -0.00001 -0.00018 1.69105
A20 1.93200 0.00000 0.00001 -0.00001 0.00001 1.93200
A21 1.94201 0.00000 -0.00000 0.00001 0.00001 1.94202
A22 1.94202 -0.00000 -0.00001 0.00000 -0.00001 1.94202
A23 1.87643 -0.00000 0.00001 -0.00000 0.00001 1.87643
A24 1.87633 -0.00000 0.00001 0.00001 0.00001 1.87634
A25 1.89244 0.00000 -0.00001 -0.00001 -0.00003 1.89242
D1 -0.00103 -0.00001 -0.00022 -0.00001 -0.00024 -0.00127
D2 -3.13966 0.00001 0.00006 0.00005 0.00011 -3.13955
D3 3.13668 -0.00000 -0.00014 0.00002 -0.00013 3.13656
D4 -0.00195 0.00001 0.00014 0.00008 0.00022 -0.00173
D5 -0.00218 0.00001 0.00015 0.00002 0.00017 -0.00200
D6 3.13790 0.00001 0.00011 0.00003 0.00013 3.13804
D7 -3.13992 0.00000 0.00007 -0.00001 0.00006 -3.13986
D8 0.00016 0.00000 0.00003 -0.00001 0.00002 0.00018
D9 0.00126 0.00000 0.00011 0.00004 0.00015 0.00141
D10 -3.13663 0.00000 0.00025 -0.00019 0.00006 -3.13657
D11 3.14001 -0.00001 -0.00016 -0.00002 -0.00018 3.13984
D12 0.00213 -0.00001 -0.00002 -0.00025 -0.00027 0.00186
D13 -0.00397 0.00000 0.00246 -0.00003 0.00243 -0.00154
D14 3.14055 0.00002 0.00274 0.00003 0.00277 -3.13986
D15 0.00171 0.00000 0.00007 -0.00008 -0.00000 0.00171
D16 -3.13810 -0.00000 -0.00006 -0.00002 -0.00008 -3.13818
D17 3.13963 0.00001 -0.00006 0.00015 0.00009 3.13972
D18 -0.00019 0.00000 -0.00019 0.00020 0.00001 -0.00017
D19 -0.00476 -0.00000 -0.00015 0.00008 -0.00007 -0.00482
D20 3.11637 -0.00001 -0.00015 -0.00001 -0.00016 3.11622
D21 3.13505 0.00000 -0.00002 0.00003 0.00001 3.13506
D22 -0.02701 0.00000 -0.00002 -0.00006 -0.00008 -0.02709
D23 0.00499 -0.00000 0.00003 -0.00006 -0.00002 0.00497
D24 -3.13508 0.00000 0.00008 -0.00006 0.00002 -3.13506
D25 -3.11614 -0.00000 0.00004 0.00003 0.00007 -3.11607
D26 0.02698 0.00000 0.00008 0.00003 0.00011 0.02709
D27 -1.56594 0.00000 0.00001 0.00039 0.00040 -1.56554
D28 0.51948 0.00000 0.00003 0.00039 0.00041 0.51990
D29 2.63194 0.00000 0.00000 0.00038 0.00038 2.63232
D30 1.55451 0.00000 0.00001 0.00029 0.00030 1.55481
D31 -2.64326 0.00000 0.00003 0.00029 0.00032 -2.64294
D32 -0.53080 0.00000 0.00000 0.00029 0.00029 -0.53051
Item Value Threshold Converged?
Maximum Force 0.000090 0.000450 YES
RMS Force 0.000019 0.000300 YES
Maximum Displacement 0.004827 0.001800 NO
RMS Displacement 0.000693 0.001200 YES
Predicted change in Energy=-8.076329D-08
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 2.994937 -1.229000 0.140070
2 6 0 0.298092 -1.189189 0.061778
3 6 0 0.993839 0.018706 0.075428
4 6 0 0.281709 1.217145 0.045406
5 6 0 -1.107201 1.200199 0.004071
6 6 0 -1.820285 0.000530 -0.006407
7 6 0 -1.091424 -1.189082 0.020141
8 1 0 0.832917 -2.133047 0.079902
9 1 0 0.805360 2.167689 0.050703
10 1 0 -1.644916 2.143129 -0.022116
11 1 0 -1.616969 -2.139204 0.006675
12 16 0 2.774645 0.098016 0.125246
13 6 0 -3.325225 -0.009700 -0.018562
14 1 0 -3.720576 -0.010992 1.002914
15 1 0 -3.723506 0.873218 -0.524123
16 1 0 -3.711486 -0.899394 -0.521616
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 C 2.698275 0.000000
3 C 2.359098 1.394009 0.000000
4 C 3.654339 2.406446 1.394377 0.000000
5 C 4.769386 2.772608 2.411511 1.389628 0.000000
6 C 4.971877 2.430556 2.815372 2.429242 1.395638
7 C 4.088315 1.390140 2.410422 2.770571 2.389388
8 H 2.344195 1.085004 2.157767 3.395410 3.857505
9 H 4.042243 3.395007 2.157374 1.085251 2.143851
10 H 5.738100 3.858324 3.389058 2.138665 1.085790
11 H 4.702759 2.138463 3.387864 3.856366 3.378089
12 S 1.345258 2.791816 1.783267 2.733780 4.037105
13 C 6.438657 3.811309 4.320180 3.810409 2.526658
14 H 6.879401 4.292269 4.804875 4.294581 3.048672
15 H 7.070923 4.557418 4.831460 4.060099 2.689045
16 H 6.747042 4.062148 4.831092 4.554872 3.386287
6 7 8 9 10
6 C 0.000000
7 C 1.395393 0.000000
8 H 3.405743 2.144232 0.000000
9 H 3.404974 3.855727 4.300923 0.000000
10 H 2.149821 3.378132 4.943253 2.451480 0.000000
11 H 2.149412 1.085868 2.450988 4.941552 4.282521
12 S 4.597849 4.076047 2.958041 2.857829 4.872035
13 C 1.505024 2.526323 4.669952 4.669855 2.730957
14 H 2.151736 3.044040 5.107775 5.112479 3.162165
15 H 2.156819 3.387797 5.492129 4.745177 2.487011
16 H 2.156837 2.691123 4.747139 5.489667 3.711760
11 12 13 14 15
11 H 0.000000
12 S 4.930059 0.000000
13 C 2.730121 6.102516 0.000000
14 H 3.153877 6.555157 1.095316 0.000000
15 H 3.714018 6.576366 1.092595 1.764561 0.000000
16 H 2.490626 6.594175 1.092619 1.764520 1.772655
16
16 H 0.000000
Stoichiometry C7H8S
Framework group C1[X(C7H8S)]
Deg. of freedom 42
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 1 0 -2.992505 1.248145 0.006521
2 6 0 -0.294684 1.199711 -0.003773
3 6 0 -0.994381 -0.005971 0.000410
4 6 0 -0.285525 -1.206717 -0.003780
5 6 0 1.104032 -1.194220 -0.010344
6 6 0 1.820954 0.003205 -0.010865
7 6 0 1.095432 1.195153 -0.010510
8 1 0 -0.826800 2.145272 -0.005337
9 1 0 -0.812154 -2.155627 -0.005332
10 1 0 1.639243 -2.138915 -0.016772
11 1 0 1.624159 2.143580 -0.017074
12 16 0 -2.776118 -0.079596 0.006027
13 6 0 3.325751 0.008834 0.014699
14 1 0 3.695355 0.015788 1.045748
15 1 0 3.733788 -0.878646 -0.474840
16 1 0 3.727328 0.893971 -0.484383
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4663050 0.9714175 0.8290971
Standard basis: 6-311+G(d,p) (5D, 7F)
There are 240 symmetry adapted cartesian basis functions of A symmetry.
There are 232 symmetry adapted basis functions of A symmetry.
232 basis functions, 366 primitive gaussians, 240 cartesian basis functions
33 alpha electrons 33 beta electrons
nuclear repulsion energy 395.2730229233 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 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 = 395.2655738328 Hartrees.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : PCM.
Atomic radii : SMD-Coulomb.
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : VdW (van der Waals Surface) (Alpha=1.000).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 16.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844
------------------------------------------------------------------------------
Spheres list:
ISph on Nord Re0 Alpha Xe Ye Ze
1 H 1 1.2000 1.000 -2.992505 1.248145 0.006521
2 C 2 1.8500 1.000 -0.294684 1.199711 -0.003773
3 C 3 1.8500 1.000 -0.994381 -0.005971 0.000410
4 C 4 1.8500 1.000 -0.285525 -1.206717 -0.003780
5 C 5 1.8500 1.000 1.104032 -1.194220 -0.010344
6 C 6 1.8500 1.000 1.820954 0.003205 -0.010865
7 C 7 1.8500 1.000 1.095432 1.195153 -0.010510
8 H 8 1.2000 1.000 -0.826800 2.145272 -0.005337
9 H 9 1.2000 1.000 -0.812154 -2.155627 -0.005332
10 H 10 1.2000 1.000 1.639243 -2.138915 -0.016772
11 H 11 1.2000 1.000 1.624159 2.143580 -0.017074
12 S 12 2.4900 1.000 -2.776118 -0.079596 0.006027
13 C 13 1.8500 1.000 3.325751 0.008834 0.014699
14 H 14 1.2000 1.000 3.695355 0.015788 1.045748
15 H 15 1.2000 1.000 3.733788 -0.878646 -0.474840
16 H 16 1.2000 1.000 3.727328 0.893971 -0.484383
------------------------------------------------------------------------------
------------------------------------------------------------------------------
Atomic radii for non-electrostatic terms: SMD-CDS.
------------------------------------------------------------------------------
Nuclear repulsion after PCM non-electrostatic terms = 395.2629393564 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 232 RedAO= T EigKep= 2.62D-06 NBF= 232
NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232
Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk"
B after Tr= -0.000000 0.000000 -0.000000
Rot= 1.000000 -0.000013 0.000000 0.000012 Ang= -0.00 deg.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Inv3: Mode=1 IEnd= 5762988.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1372.
Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 565 130.
Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1377.
Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 571 106.
Error on total polarization charges = 0.03632
SCF Done: E(RwB97XD) = -669.744540467 A.U. after 10 cycles
NFock= 10 Conv=0.50D-08 -V/T= 2.0027
SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65
(included in total energy above)
D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
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 1 0.000003257 0.000000974 0.000000705
2 6 0.000024333 0.000011890 -0.000004272
3 6 0.000013871 -0.000029857 0.000005090
4 6 -0.000017900 0.000015660 -0.000001625
5 6 0.000024791 0.000017516 0.000001942
6 6 -0.000013733 -0.000033139 0.000001313
7 6 -0.000021948 0.000015304 -0.000003251
8 1 -0.000000656 -0.000000370 0.000002818
9 1 -0.000004996 0.000004256 0.000002963
10 1 -0.000003826 -0.000000727 -0.000000681
11 1 0.000004321 -0.000003335 0.000000545
12 16 -0.000012152 0.000008554 -0.000004645
13 6 0.000004712 -0.000000323 -0.000008516
14 1 -0.000001550 0.000000492 0.000002311
15 1 -0.000000502 -0.000001794 0.000000665
16 1 0.000001979 -0.000005099 0.000004637
-------------------------------------------------------------------
Cartesian Forces: Max 0.000033139 RMS 0.000011076
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000020295 RMS 0.000005279
Search for a local minimum.
Step number 8 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 2 3 4 5 6
7 8
DE= -8.36D-08 DEPred=-8.08D-08 R= 1.03D+00
Trust test= 1.03D+00 RLast= 3.89D-03 DXMaxT set to 8.99D-01
ITU= 0 1 1 1 1 1 1 0
Eigenvalues --- 0.00258 0.00648 0.01555 0.01969 0.02095
Eigenvalues --- 0.02185 0.02196 0.02206 0.02211 0.02213
Eigenvalues --- 0.02422 0.06946 0.07236 0.15040 0.15889
Eigenvalues --- 0.15999 0.16000 0.16002 0.16008 0.16060
Eigenvalues --- 0.17724 0.19942 0.22113 0.23353 0.24699
Eigenvalues --- 0.25344 0.26807 0.26926 0.31930 0.34235
Eigenvalues --- 0.34544 0.34599 0.35305 0.35335 0.35458
Eigenvalues --- 0.35611 0.42220 0.42723 0.44900 0.46841
Eigenvalues --- 0.47336 0.53963
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1
RFO step: Lambda=-6.79769577D-09.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
RFO-DIIS uses 4 points instead of 8
DidBck=F Rises=F RFO-DIIS coefs: 1.60733 -0.66810 0.06825 -0.00748 0.00000
RFO-DIIS coefs: 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.00019707 RMS(Int)= 0.00000004
Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54217 0.00000 -0.00000 0.00001 0.00001 2.54218
R2 2.63430 -0.00001 -0.00002 -0.00002 -0.00004 2.63426
R3 2.62698 0.00002 0.00003 0.00002 0.00005 2.62703
R4 2.05036 0.00000 0.00001 -0.00001 0.00000 2.05036
R5 2.63499 0.00002 0.00008 -0.00002 0.00006 2.63505
R6 3.36989 -0.00001 -0.00020 0.00012 -0.00008 3.36981
R7 2.62602 -0.00001 -0.00005 0.00001 -0.00005 2.62597
R8 2.05083 0.00000 0.00002 -0.00001 0.00000 2.05083
R9 2.63737 0.00002 0.00004 0.00001 0.00006 2.63743
R10 2.05185 0.00000 -0.00000 0.00000 0.00000 2.05185
R11 2.63691 -0.00001 -0.00005 0.00001 -0.00005 2.63686
R12 2.84408 -0.00000 0.00001 -0.00002 -0.00001 2.84407
R13 2.05199 0.00000 -0.00000 0.00001 0.00000 2.05200
R14 2.06985 0.00000 -0.00001 0.00001 0.00001 2.06985
R15 2.06471 0.00000 0.00001 -0.00000 0.00000 2.06471
R16 2.06475 -0.00000 0.00000 -0.00001 -0.00000 2.06475
A1 2.09336 0.00000 0.00002 -0.00001 0.00001 2.09337
A2 2.10318 0.00000 -0.00000 0.00002 0.00002 2.10320
A3 2.08664 -0.00000 -0.00002 -0.00001 -0.00003 2.08661
A4 2.08245 -0.00000 -0.00005 0.00003 -0.00002 2.08243
A5 2.13793 0.00001 0.00014 -0.00007 0.00007 2.13801
A6 2.06279 -0.00001 -0.00009 0.00004 -0.00005 2.06274
A7 2.09510 0.00000 0.00001 -0.00001 0.00001 2.09511
A8 2.10164 0.00000 -0.00001 0.00003 0.00002 2.10166
A9 2.08644 -0.00000 0.00000 -0.00003 -0.00003 2.08641
A10 2.11926 0.00000 0.00002 -0.00001 0.00002 2.11928
A11 2.07727 0.00000 -0.00000 0.00001 0.00001 2.07728
A12 2.08665 -0.00000 -0.00002 -0.00000 -0.00002 2.08662
A13 2.05533 -0.00000 -0.00003 0.00000 -0.00002 2.05531
A14 2.11392 -0.00000 0.00000 -0.00002 -0.00002 2.11390
A15 2.11375 0.00001 0.00003 0.00002 0.00004 2.11379
A16 2.12085 0.00000 0.00002 -0.00000 0.00002 2.12087
A17 2.07610 -0.00000 -0.00003 -0.00001 -0.00004 2.07606
A18 2.08623 0.00000 0.00001 0.00001 0.00002 2.08625
A19 1.69105 0.00000 -0.00009 0.00012 0.00003 1.69108
A20 1.93200 0.00000 0.00000 -0.00001 -0.00001 1.93200
A21 1.94202 -0.00000 0.00000 -0.00000 0.00000 1.94202
A22 1.94202 -0.00000 -0.00000 0.00001 0.00000 1.94202
A23 1.87643 -0.00000 0.00001 -0.00003 -0.00002 1.87641
A24 1.87634 -0.00000 0.00001 -0.00002 -0.00001 1.87633
A25 1.89242 0.00000 -0.00003 0.00006 0.00003 1.89245
D1 -0.00127 0.00000 -0.00017 0.00016 -0.00001 -0.00127
D2 -3.13955 0.00000 0.00011 0.00001 0.00012 -3.13943
D3 3.13656 0.00000 -0.00011 0.00017 0.00005 3.13661
D4 -0.00173 0.00000 0.00017 0.00001 0.00018 -0.00155
D5 -0.00200 0.00000 0.00014 -0.00008 0.00006 -0.00194
D6 3.13804 0.00000 0.00009 -0.00006 0.00003 3.13807
D7 -3.13986 -0.00000 0.00009 -0.00009 0.00000 -3.13986
D8 0.00018 -0.00000 0.00004 -0.00007 -0.00003 0.00015
D9 0.00141 -0.00000 0.00008 -0.00012 -0.00005 0.00136
D10 -3.13657 -0.00000 -0.00000 -0.00008 -0.00008 -3.13665
D11 3.13984 -0.00000 -0.00019 0.00002 -0.00017 3.13967
D12 0.00186 -0.00000 -0.00027 0.00007 -0.00020 0.00166
D13 -0.00154 -0.00000 -0.00033 0.00002 -0.00031 -0.00185
D14 -3.13986 -0.00000 -0.00005 -0.00013 -0.00019 -3.14005
D15 0.00171 0.00000 0.00004 0.00001 0.00005 0.00176
D16 -3.13818 0.00000 -0.00004 0.00007 0.00004 -3.13814
D17 3.13972 0.00000 0.00012 -0.00003 0.00008 3.13980
D18 -0.00017 0.00000 0.00004 0.00003 0.00007 -0.00010
D19 -0.00482 -0.00000 -0.00007 0.00007 0.00000 -0.00482
D20 3.11622 0.00000 -0.00010 0.00009 -0.00001 3.11621
D21 3.13506 0.00000 0.00001 0.00000 0.00001 3.13507
D22 -0.02709 0.00000 -0.00002 0.00003 0.00000 -0.02708
D23 0.00497 -0.00000 -0.00003 -0.00003 -0.00006 0.00492
D24 -3.13506 -0.00000 0.00002 -0.00005 -0.00003 -3.13509
D25 -3.11607 -0.00000 0.00001 -0.00006 -0.00005 -3.11612
D26 0.02709 -0.00000 0.00006 -0.00008 -0.00002 0.02707
D27 -1.56554 0.00000 0.00022 0.00028 0.00050 -1.56504
D28 0.51990 0.00000 0.00024 0.00023 0.00047 0.52037
D29 2.63232 0.00000 0.00021 0.00030 0.00051 2.63283
D30 1.55481 0.00000 0.00018 0.00030 0.00049 1.55530
D31 -2.64294 0.00000 0.00020 0.00026 0.00046 -2.64248
D32 -0.53051 0.00000 0.00017 0.00033 0.00050 -0.53001
Item Value Threshold Converged?
Maximum Force 0.000020 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000924 0.001800 YES
RMS Displacement 0.000197 0.001200 YES
Predicted change in Energy=-7.272344D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,12) 1.3453 -DE/DX = 0.0 !
! R2 R(2,3) 1.394 -DE/DX = 0.0 !
! R3 R(2,7) 1.3901 -DE/DX = 0.0 !
! R4 R(2,8) 1.085 -DE/DX = 0.0 !
! R5 R(3,4) 1.3944 -DE/DX = 0.0 !
! R6 R(3,12) 1.7833 -DE/DX = 0.0 !
! R7 R(4,5) 1.3896 -DE/DX = 0.0 !
! R8 R(4,9) 1.0853 -DE/DX = 0.0 !
! R9 R(5,6) 1.3956 -DE/DX = 0.0 !
! R10 R(5,10) 1.0858 -DE/DX = 0.0 !
! R11 R(6,7) 1.3954 -DE/DX = 0.0 !
! R12 R(6,13) 1.505 -DE/DX = 0.0 !
! R13 R(7,11) 1.0859 -DE/DX = 0.0 !
! R14 R(13,14) 1.0953 -DE/DX = 0.0 !
! R15 R(13,15) 1.0926 -DE/DX = 0.0 !
! R16 R(13,16) 1.0926 -DE/DX = 0.0 !
! A1 A(3,2,7) 119.9405 -DE/DX = 0.0 !
! A2 A(3,2,8) 120.5034 -DE/DX = 0.0 !
! A3 A(7,2,8) 119.5558 -DE/DX = 0.0 !
! A4 A(2,3,4) 119.3158 -DE/DX = 0.0 !
! A5 A(2,3,12) 122.4945 -DE/DX = 0.0 !
! A6 A(4,3,12) 118.1894 -DE/DX = 0.0 !
! A7 A(3,4,5) 120.0404 -DE/DX = 0.0 !
! A8 A(3,4,9) 120.4152 -DE/DX = 0.0 !
! A9 A(5,4,9) 119.544 -DE/DX = 0.0 !
! A10 A(4,5,6) 121.4248 -DE/DX = 0.0 !
! A11 A(4,5,10) 119.0191 -DE/DX = 0.0 !
! A12 A(6,5,10) 119.556 -DE/DX = 0.0 !
! A13 A(5,6,7) 117.7619 -DE/DX = 0.0 !
! A14 A(5,6,13) 121.1187 -DE/DX = 0.0 !
! A15 A(7,6,13) 121.1087 -DE/DX = 0.0 !
! A16 A(2,7,6) 121.5159 -DE/DX = 0.0 !
! A17 A(2,7,11) 118.9518 -DE/DX = 0.0 !
! A18 A(6,7,11) 119.5323 -DE/DX = 0.0 !
! A19 A(1,12,3) 96.8901 -DE/DX = 0.0 !
! A20 A(6,13,14) 110.6956 -DE/DX = 0.0 !
! A21 A(6,13,15) 111.2693 -DE/DX = 0.0 !
! A22 A(6,13,16) 111.2693 -DE/DX = 0.0 !
! A23 A(14,13,15) 107.5117 -DE/DX = 0.0 !
! A24 A(14,13,16) 107.5063 -DE/DX = 0.0 !
! A25 A(15,13,16) 108.4275 -DE/DX = 0.0 !
! D1 D(7,2,3,4) -0.0726 -DE/DX = 0.0 !
! D2 D(7,2,3,12) -179.8831 -DE/DX = 0.0 !
! D3 D(8,2,3,4) 179.7114 -DE/DX = 0.0 !
! D4 D(8,2,3,12) -0.0991 -DE/DX = 0.0 !
! D5 D(3,2,7,6) -0.1147 -DE/DX = 0.0 !
! D6 D(3,2,7,11) 179.7963 -DE/DX = 0.0 !
! D7 D(8,2,7,6) -179.9007 -DE/DX = 0.0 !
! D8 D(8,2,7,11) 0.0103 -DE/DX = 0.0 !
! D9 D(2,3,4,5) 0.0808 -DE/DX = 0.0 !
! D10 D(2,3,4,9) -179.7122 -DE/DX = 0.0 !
! D11 D(12,3,4,5) 179.8994 -DE/DX = 0.0 !
! D12 D(12,3,4,9) 0.1065 -DE/DX = 0.0 !
! D13 D(2,3,12,1) -0.0883 -DE/DX = 0.0 !
! D14 D(4,3,12,1) -179.9008 -DE/DX = 0.0 !
! D15 D(3,4,5,6) 0.0979 -DE/DX = 0.0 !
! D16 D(3,4,5,10) -179.8046 -DE/DX = 0.0 !
! D17 D(9,4,5,6) 179.8927 -DE/DX = 0.0 !
! D18 D(9,4,5,10) -0.0098 -DE/DX = 0.0 !
! D19 D(4,5,6,7) -0.2763 -DE/DX = 0.0 !
! D20 D(4,5,6,13) 178.5461 -DE/DX = 0.0 !
! D21 D(10,5,6,7) 179.6256 -DE/DX = 0.0 !
! D22 D(10,5,6,13) -1.5519 -DE/DX = 0.0 !
! D23 D(5,6,7,2) 0.2849 -DE/DX = 0.0 !
! D24 D(5,6,7,11) -179.6256 -DE/DX = 0.0 !
! D25 D(13,6,7,2) -178.5376 -DE/DX = 0.0 !
! D26 D(13,6,7,11) 1.5519 -DE/DX = 0.0 !
! D27 D(5,6,13,14) -89.6989 -DE/DX = 0.0 !
! D28 D(5,6,13,15) 29.788 -DE/DX = 0.0 !
! D29 D(5,6,13,16) 150.821 -DE/DX = 0.0 !
! D30 D(7,6,13,14) 89.0841 -DE/DX = 0.0 !
! D31 D(7,6,13,15) -151.4291 -DE/DX = 0.0 !
! D32 D(7,6,13,16) -30.3961 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 2.994937 -1.229000 0.140070
2 6 0 0.298092 -1.189189 0.061778
3 6 0 0.993839 0.018706 0.075428
4 6 0 0.281709 1.217145 0.045406
5 6 0 -1.107201 1.200199 0.004071
6 6 0 -1.820285 0.000530 -0.006407
7 6 0 -1.091424 -1.189082 0.020141
8 1 0 0.832917 -2.133047 0.079902
9 1 0 0.805360 2.167689 0.050703
10 1 0 -1.644916 2.143129 -0.022116
11 1 0 -1.616969 -2.139204 0.006675
12 16 0 2.774645 0.098016 0.125246
13 6 0 -3.325225 -0.009700 -0.018562
14 1 0 -3.720576 -0.010992 1.002914
15 1 0 -3.723506 0.873218 -0.524123
16 1 0 -3.711486 -0.899394 -0.521616
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 C 2.698275 0.000000
3 C 2.359098 1.394009 0.000000
4 C 3.654339 2.406446 1.394377 0.000000
5 C 4.769386 2.772608 2.411511 1.389628 0.000000
6 C 4.971877 2.430556 2.815372 2.429242 1.395638
7 C 4.088315 1.390140 2.410422 2.770571 2.389388
8 H 2.344195 1.085004 2.157767 3.395410 3.857505
9 H 4.042243 3.395007 2.157374 1.085251 2.143851
10 H 5.738100 3.858324 3.389058 2.138665 1.085790
11 H 4.702759 2.138463 3.387864 3.856366 3.378089
12 S 1.345258 2.791816 1.783267 2.733780 4.037105
13 C 6.438657 3.811309 4.320180 3.810409 2.526658
14 H 6.879401 4.292269 4.804875 4.294581 3.048672
15 H 7.070923 4.557418 4.831460 4.060099 2.689045
16 H 6.747042 4.062148 4.831092 4.554872 3.386287
6 7 8 9 10
6 C 0.000000
7 C 1.395393 0.000000
8 H 3.405743 2.144232 0.000000
9 H 3.404974 3.855727 4.300923 0.000000
10 H 2.149821 3.378132 4.943253 2.451480 0.000000
11 H 2.149412 1.085868 2.450988 4.941552 4.282521
12 S 4.597849 4.076047 2.958041 2.857829 4.872035
13 C 1.505024 2.526323 4.669952 4.669855 2.730957
14 H 2.151736 3.044040 5.107775 5.112479 3.162165
15 H 2.156819 3.387797 5.492129 4.745177 2.487011
16 H 2.156837 2.691123 4.747139 5.489667 3.711760
11 12 13 14 15
11 H 0.000000
12 S 4.930059 0.000000
13 C 2.730121 6.102516 0.000000
14 H 3.153877 6.555157 1.095316 0.000000
15 H 3.714018 6.576366 1.092595 1.764561 0.000000
16 H 2.490626 6.594175 1.092619 1.764520 1.772655
16
16 H 0.000000
Stoichiometry C7H8S
Framework group C1[X(C7H8S)]
Deg. of freedom 42
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 1 0 -2.992505 1.248145 0.006521
2 6 0 -0.294684 1.199711 -0.003773
3 6 0 -0.994381 -0.005971 0.000410
4 6 0 -0.285525 -1.206717 -0.003780
5 6 0 1.104032 -1.194220 -0.010344
6 6 0 1.820954 0.003205 -0.010865
7 6 0 1.095432 1.195153 -0.010510
8 1 0 -0.826800 2.145272 -0.005337
9 1 0 -0.812154 -2.155627 -0.005332
10 1 0 1.639243 -2.138915 -0.016772
11 1 0 1.624159 2.143580 -0.017074
12 16 0 -2.776118 -0.079596 0.006027
13 6 0 3.325751 0.008834 0.014699
14 1 0 3.695355 0.015788 1.045748
15 1 0 3.733788 -0.878646 -0.474840
16 1 0 3.727328 0.893971 -0.484383
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4663050 0.9714175 0.8290971
**********************************************************************
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) (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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -89.02397 -10.32807 -10.29645 -10.29253 -10.29205
Alpha occ. eigenvalues -- -10.28766 -10.28764 -10.27114 -8.06559 -6.01471
Alpha occ. eigenvalues -- -6.01079 -6.00490 -0.97464 -0.90129 -0.85211
Alpha occ. eigenvalues -- -0.83313 -0.76244 -0.70943 -0.67412 -0.59032
Alpha occ. eigenvalues -- -0.56407 -0.54173 -0.50929 -0.50565 -0.49814
Alpha occ. eigenvalues -- -0.46793 -0.46335 -0.44904 -0.42326 -0.41391
Alpha occ. eigenvalues -- -0.37609 -0.33821 -0.29221
Alpha virt. eigenvalues -- 0.04824 0.05101 0.05801 0.07283 0.08163
Alpha virt. eigenvalues -- 0.08415 0.10185 0.10266 0.10424 0.10802
Alpha virt. eigenvalues -- 0.11037 0.12720 0.13111 0.14274 0.14404
Alpha virt. eigenvalues -- 0.15731 0.16049 0.17346 0.17501 0.18685
Alpha virt. eigenvalues -- 0.19516 0.20196 0.20309 0.20814 0.22437
Alpha virt. eigenvalues -- 0.22656 0.22904 0.23919 0.25115 0.25464
Alpha virt. eigenvalues -- 0.26037 0.27132 0.27711 0.28041 0.28185
Alpha virt. eigenvalues -- 0.28464 0.29720 0.29936 0.31196 0.31483
Alpha virt. eigenvalues -- 0.32764 0.33572 0.34021 0.34841 0.35641
Alpha virt. eigenvalues -- 0.37939 0.38989 0.40289 0.41738 0.42310
Alpha virt. eigenvalues -- 0.44567 0.45699 0.51544 0.52861 0.54911
Alpha virt. eigenvalues -- 0.55637 0.57510 0.59947 0.61124 0.61818
Alpha virt. eigenvalues -- 0.63161 0.64066 0.65608 0.66275 0.67274
Alpha virt. eigenvalues -- 0.69364 0.70741 0.71222 0.72826 0.73794
Alpha virt. eigenvalues -- 0.75391 0.76136 0.77203 0.77472 0.79107
Alpha virt. eigenvalues -- 0.80133 0.81826 0.82206 0.84287 0.87036
Alpha virt. eigenvalues -- 0.88906 0.91121 0.93004 0.94237 0.94484
Alpha virt. eigenvalues -- 0.95706 0.98321 1.00066 1.00939 1.04211
Alpha virt. eigenvalues -- 1.05914 1.06808 1.08843 1.09222 1.13637
Alpha virt. eigenvalues -- 1.15029 1.16419 1.17089 1.21361 1.22231
Alpha virt. eigenvalues -- 1.35999 1.39449 1.44943 1.45401 1.48139
Alpha virt. eigenvalues -- 1.52211 1.54982 1.57631 1.59147 1.61156
Alpha virt. eigenvalues -- 1.61582 1.64426 1.64535 1.66094 1.69119
Alpha virt. eigenvalues -- 1.70247 1.70897 1.74268 1.76946 1.78356
Alpha virt. eigenvalues -- 1.80950 1.82912 1.85046 1.86418 1.89451
Alpha virt. eigenvalues -- 1.91827 1.92164 1.98388 2.00632 2.01428
Alpha virt. eigenvalues -- 2.01900 2.05097 2.06625 2.06862 2.08049
Alpha virt. eigenvalues -- 2.13634 2.16051 2.17328 2.18593 2.24995
Alpha virt. eigenvalues -- 2.26683 2.28407 2.32146 2.41215 2.44415
Alpha virt. eigenvalues -- 2.45776 2.50152 2.50539 2.54672 2.60125
Alpha virt. eigenvalues -- 2.65386 2.69104 2.69337 2.70700 2.72773
Alpha virt. eigenvalues -- 2.75589 2.77435 2.79524 2.81134 2.82604
Alpha virt. eigenvalues -- 2.84131 2.86647 2.88087 2.90481 2.93133
Alpha virt. eigenvalues -- 2.98886 2.99497 3.02202 3.03491 3.04245
Alpha virt. eigenvalues -- 3.19716 3.23344 3.26964 3.34299 3.44677
Alpha virt. eigenvalues -- 3.52721 3.59396 3.69211 3.75766 3.90405
Alpha virt. eigenvalues -- 3.91505 3.93512 4.08687 4.24196 4.24407
Alpha virt. eigenvalues -- 4.43519 4.94358 8.09032 17.44155 17.56312
Alpha virt. eigenvalues -- 17.63651 23.66938 24.04645 24.08888 24.10052
Alpha virt. eigenvalues -- 24.20002 24.23849 24.32441 189.34875
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 H 0.605393 0.004109 -0.065873 0.058890 0.003264 0.000739
2 C 0.004109 6.500823 0.005042 0.510039 -0.683281 0.234548
3 C -0.065873 0.005042 6.842955 -0.561407 0.485022 -0.866967
4 C 0.058890 0.510039 -0.561407 6.511896 -0.642856 0.609425
5 C 0.003264 -0.683281 0.485022 -0.642856 7.827396 -0.891463
6 C 0.000739 0.234548 -0.866967 0.609425 -0.891463 8.061214
7 C -0.057093 -0.711764 0.278729 -0.661009 -0.138224 -0.488013
8 H -0.002120 0.421664 -0.029183 -0.008653 -0.010593 0.015203
9 H 0.000466 -0.020540 -0.082670 0.467230 -0.011270 0.023197
10 H 0.000002 -0.001590 0.001791 -0.026420 0.385997 -0.022048
11 H 0.000041 0.007902 0.011024 -0.004563 -0.006539 -0.024770
12 S 0.330850 -0.011854 -0.783950 0.363881 -0.074319 0.045018
13 C 0.000248 -0.114036 0.195031 -0.299199 0.420363 -1.454475
14 H 0.000000 -0.001907 -0.003980 -0.001724 -0.047143 0.125440
15 H 0.000000 0.004062 0.002665 0.032094 0.175299 -0.154695
16 H 0.000000 0.035771 0.003140 0.004667 -0.127224 -0.154113
7 8 9 10 11 12
1 H -0.057093 -0.002120 0.000466 0.000002 0.000041 0.330850
2 C -0.711764 0.421664 -0.020540 -0.001590 0.007902 -0.011854
3 C 0.278729 -0.029183 -0.082670 0.001791 0.011024 -0.783950
4 C -0.661009 -0.008653 0.467230 -0.026420 -0.004563 0.363881
5 C -0.138224 -0.010593 -0.011270 0.385997 -0.006539 -0.074319
6 C -0.488013 0.015203 0.023197 -0.022048 -0.024770 0.045018
7 C 7.880943 -0.029159 -0.023874 -0.007206 0.356577 0.107953
8 H -0.029159 0.459444 -0.000055 0.000022 -0.005298 -0.007672
9 H -0.023874 -0.000055 0.451064 -0.004907 0.000025 0.000711
10 H -0.007206 0.000022 -0.004907 0.460781 -0.000103 0.000099
11 H 0.356577 -0.005298 0.000025 -0.000103 0.460451 0.000616
12 S 0.107953 -0.007672 0.000711 0.000099 0.000616 16.549995
13 C 0.126108 0.005813 0.003838 0.027151 0.017941 -0.044746
14 H -0.047727 0.000004 0.000005 0.000246 0.000261 0.000043
15 H -0.120695 0.000005 -0.000002 -0.000114 0.000279 0.000055
16 H 0.179705 -0.000002 0.000005 0.000282 -0.000140 0.000077
13 14 15 16
1 H 0.000248 0.000000 0.000000 0.000000
2 C -0.114036 -0.001907 0.004062 0.035771
3 C 0.195031 -0.003980 0.002665 0.003140
4 C -0.299199 -0.001724 0.032094 0.004667
5 C 0.420363 -0.047143 0.175299 -0.127224
6 C -1.454475 0.125440 -0.154695 -0.154113
7 C 0.126108 -0.047727 -0.120695 0.179705
8 H 0.005813 0.000004 0.000005 -0.000002
9 H 0.003838 0.000005 -0.000002 0.000005
10 H 0.027151 0.000246 -0.000114 0.000282
11 H 0.017941 0.000261 0.000279 -0.000140
12 S -0.044746 0.000043 0.000055 0.000077
13 C 6.540919 0.341512 0.430259 0.426841
14 H 0.341512 0.475834 -0.021866 -0.021724
15 H 0.430259 -0.021866 0.505423 -0.026455
16 H 0.426841 -0.021724 -0.026455 0.505446
Mulliken charges:
1
1 H 0.121083
2 C -0.178987
3 C 0.568630
4 C -0.352292
5 C -0.664426
6 C 0.941760
7 C -0.645251
8 H 0.190580
9 H 0.196776
10 H 0.186018
11 H 0.186296
12 S -0.476755
13 C -0.623567
14 H 0.202727
15 H 0.173686
16 H 0.173722
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
2 C 0.011593
3 C 0.568630
4 C -0.155515
5 C -0.478409
6 C 0.941760
7 C -0.458955
12 S -0.355671
13 C -0.073432
Electronic spatial extent (au): <R**2>= 1353.7860
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.8625 Y= 1.3065 Z= 0.0513 Tot= 2.2756
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -51.7494 YY= -47.1890 ZZ= -60.7801
XY= -4.3969 XZ= 0.1341 YZ= 0.0097
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.4901 YY= 6.0505 ZZ= -7.5406
XY= -4.3969 XZ= 0.1341 YZ= 0.0097
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 18.3072 YYY= 2.6906 ZZZ= 0.9321 XYY= -2.7497
XXY= 14.7508 XXZ= 0.3996 XZZ= 4.0591 YZZ= 0.5741
YYZ= -0.7691 XYZ= -0.0285
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1431.1998 YYYY= -286.1910 ZZZZ= -82.8757 XXXY= -49.9380
XXXZ= 0.7142 YYYX= -9.0202 YYYZ= -0.0052 ZZZX= 3.2940
ZZZY= 0.0215 XXYY= -267.8216 XXZZ= -275.3207 YYZZ= -75.5969
XXYZ= 0.1219 YYXZ= -2.8323 ZZXY= -1.7590
N-N= 3.952629393564D+02 E-N=-2.367478774754D+03 KE= 6.679735074458D+02
1\1\GINC-SSKY0946\FOpt\RwB97XD\6-311+G(d,p)\C7H8S1\JVALEGRE@COLOSTATE.
EDU\08-Mar-2019\0\\# opt=maxcycles=200 freq=noraman wb97xd/6-311+g(d,p
) geom=connectivity scrf=(solvent=n,n-DiMethylAcetamide,smd)\\Title Ca
rd Required\\0,1\H,2.9949371824,-1.2290000242,0.1400702887\C,0.2980920
712,-1.1891892083,0.0617781736\C,0.9938392421,0.0187061196,0.075427872
1\C,0.2817093034,1.2171453531,0.045406443\C,-1.1072005923,1.2001994296
,0.0040706824\C,-1.8202849255,0.0005303453,-0.0064065277\C,-1.09142378
45,-1.1890824597,0.0201405877\H,0.8329172873,-2.1330473738,0.079902474
3\H,0.8053596429,2.1676886509,0.0507032455\H,-1.6449159061,2.143129119
5,-0.0221159484\H,-1.6169692911,-2.1392039121,0.0066746121\S,2.7746449
286,0.0980156519,0.1252458288\C,-3.3252250674,-0.0096998328,-0.0185619
483\H,-3.7205758797,-0.0109919981,1.0029136695\H,-3.7235063505,0.87321
82487,-0.5241228021\H,-3.7114858606,-0.8993941095,-0.5216156512\\Versi
on=ES64L-G16RevB.01\State=1-A\HF=-669.7445405\RMSD=4.976e-09\RMSF=1.10
8e-05\Dipole=-0.7314867,-0.5161754,0.005227\Quadrupole=1.1282909,4.477
1104,-5.6054013,-3.2773494,0.0912104,-0.1567133\PG=C01 [X(C7H8S1)]\\@
REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION.
Job cpu time: 0 days 1 hours 5 minutes 40.3 seconds.
Elapsed time: 0 days 0 hours 2 minutes 50.5 seconds.
File lengths (MBytes): RWF= 184 Int= 0 D2E= 0 Chk= 16 Scr= 16
Normal termination of Gaussian 16 at Fri Mar 8 12:24:38 2019.
Link1: Proceeding to internal job step number 2.
----------------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311+G(d,p) F
req
----------------------------------------------------------------------
1/6=200,10=4,29=7,30=1,38=1,40=1/1,3;
2/12=2,40=1/2;
3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-58,116=1,140=1/1,2,3;
4/5=101/1;
5/5=2,38=6,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/6=200,10=4,30=1/3;
99//99;
Structure from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk"
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file. (old form).
H,0,2.9949371824,-1.2290000242,0.1400702887
C,0,0.2980920712,-1.1891892083,0.0617781736
C,0,0.9938392421,0.0187061196,0.0754278721
C,0,0.2817093034,1.2171453531,0.045406443
C,0,-1.1072005923,1.2001994296,0.0040706824
C,0,-1.8202849255,0.0005303453,-0.0064065277
C,0,-1.0914237845,-1.1890824597,0.0201405877
H,0,0.8329172873,-2.1330473738,0.0799024743
H,0,0.8053596429,2.1676886509,0.0507032455
H,0,-1.6449159061,2.1431291195,-0.0221159484
H,0,-1.6169692911,-2.1392039121,0.0066746121
S,0,2.7746449286,0.0980156519,0.1252458288
C,0,-3.3252250674,-0.0096998328,-0.0185619483
H,0,-3.7205758797,-0.0109919981,1.0029136695
H,0,-3.7235063505,0.8732182487,-0.5241228021
H,0,-3.7114858606,-0.8993941095,-0.5216156512
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,12) 1.3453 calculate D2E/DX2 analytically !
! R2 R(2,3) 1.394 calculate D2E/DX2 analytically !
! R3 R(2,7) 1.3901 calculate D2E/DX2 analytically !
! R4 R(2,8) 1.085 calculate D2E/DX2 analytically !
! R5 R(3,4) 1.3944 calculate D2E/DX2 analytically !
! R6 R(3,12) 1.7833 calculate D2E/DX2 analytically !
! R7 R(4,5) 1.3896 calculate D2E/DX2 analytically !
! R8 R(4,9) 1.0853 calculate D2E/DX2 analytically !
! R9 R(5,6) 1.3956 calculate D2E/DX2 analytically !
! R10 R(5,10) 1.0858 calculate D2E/DX2 analytically !
! R11 R(6,7) 1.3954 calculate D2E/DX2 analytically !
! R12 R(6,13) 1.505 calculate D2E/DX2 analytically !
! R13 R(7,11) 1.0859 calculate D2E/DX2 analytically !
! R14 R(13,14) 1.0953 calculate D2E/DX2 analytically !
! R15 R(13,15) 1.0926 calculate D2E/DX2 analytically !
! R16 R(13,16) 1.0926 calculate D2E/DX2 analytically !
! A1 A(3,2,7) 119.9405 calculate D2E/DX2 analytically !
! A2 A(3,2,8) 120.5034 calculate D2E/DX2 analytically !
! A3 A(7,2,8) 119.5558 calculate D2E/DX2 analytically !
! A4 A(2,3,4) 119.3158 calculate D2E/DX2 analytically !
! A5 A(2,3,12) 122.4945 calculate D2E/DX2 analytically !
! A6 A(4,3,12) 118.1894 calculate D2E/DX2 analytically !
! A7 A(3,4,5) 120.0404 calculate D2E/DX2 analytically !
! A8 A(3,4,9) 120.4152 calculate D2E/DX2 analytically !
! A9 A(5,4,9) 119.544 calculate D2E/DX2 analytically !
! A10 A(4,5,6) 121.4248 calculate D2E/DX2 analytically !
! A11 A(4,5,10) 119.0191 calculate D2E/DX2 analytically !
! A12 A(6,5,10) 119.556 calculate D2E/DX2 analytically !
! A13 A(5,6,7) 117.7619 calculate D2E/DX2 analytically !
! A14 A(5,6,13) 121.1187 calculate D2E/DX2 analytically !
! A15 A(7,6,13) 121.1087 calculate D2E/DX2 analytically !
! A16 A(2,7,6) 121.5159 calculate D2E/DX2 analytically !
! A17 A(2,7,11) 118.9518 calculate D2E/DX2 analytically !
! A18 A(6,7,11) 119.5323 calculate D2E/DX2 analytically !
! A19 A(1,12,3) 96.8901 calculate D2E/DX2 analytically !
! A20 A(6,13,14) 110.6956 calculate D2E/DX2 analytically !
! A21 A(6,13,15) 111.2693 calculate D2E/DX2 analytically !
! A22 A(6,13,16) 111.2693 calculate D2E/DX2 analytically !
! A23 A(14,13,15) 107.5117 calculate D2E/DX2 analytically !
! A24 A(14,13,16) 107.5063 calculate D2E/DX2 analytically !
! A25 A(15,13,16) 108.4275 calculate D2E/DX2 analytically !
! D1 D(7,2,3,4) -0.0726 calculate D2E/DX2 analytically !
! D2 D(7,2,3,12) -179.8831 calculate D2E/DX2 analytically !
! D3 D(8,2,3,4) 179.7114 calculate D2E/DX2 analytically !
! D4 D(8,2,3,12) -0.0991 calculate D2E/DX2 analytically !
! D5 D(3,2,7,6) -0.1147 calculate D2E/DX2 analytically !
! D6 D(3,2,7,11) 179.7963 calculate D2E/DX2 analytically !
! D7 D(8,2,7,6) -179.9007 calculate D2E/DX2 analytically !
! D8 D(8,2,7,11) 0.0103 calculate D2E/DX2 analytically !
! D9 D(2,3,4,5) 0.0808 calculate D2E/DX2 analytically !
! D10 D(2,3,4,9) -179.7122 calculate D2E/DX2 analytically !
! D11 D(12,3,4,5) 179.8994 calculate D2E/DX2 analytically !
! D12 D(12,3,4,9) 0.1065 calculate D2E/DX2 analytically !
! D13 D(2,3,12,1) -0.0883 calculate D2E/DX2 analytically !
! D14 D(4,3,12,1) -179.9008 calculate D2E/DX2 analytically !
! D15 D(3,4,5,6) 0.0979 calculate D2E/DX2 analytically !
! D16 D(3,4,5,10) -179.8046 calculate D2E/DX2 analytically !
! D17 D(9,4,5,6) 179.8927 calculate D2E/DX2 analytically !
! D18 D(9,4,5,10) -0.0098 calculate D2E/DX2 analytically !
! D19 D(4,5,6,7) -0.2763 calculate D2E/DX2 analytically !
! D20 D(4,5,6,13) 178.5461 calculate D2E/DX2 analytically !
! D21 D(10,5,6,7) 179.6256 calculate D2E/DX2 analytically !
! D22 D(10,5,6,13) -1.5519 calculate D2E/DX2 analytically !
! D23 D(5,6,7,2) 0.2849 calculate D2E/DX2 analytically !
! D24 D(5,6,7,11) -179.6256 calculate D2E/DX2 analytically !
! D25 D(13,6,7,2) -178.5376 calculate D2E/DX2 analytically !
! D26 D(13,6,7,11) 1.5519 calculate D2E/DX2 analytically !
! D27 D(5,6,13,14) -89.6989 calculate D2E/DX2 analytically !
! D28 D(5,6,13,15) 29.788 calculate D2E/DX2 analytically !
! D29 D(5,6,13,16) 150.821 calculate D2E/DX2 analytically !
! D30 D(7,6,13,14) 89.0841 calculate D2E/DX2 analytically !
! D31 D(7,6,13,15) -151.4291 calculate D2E/DX2 analytically !
! D32 D(7,6,13,16) -30.3961 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 1 0 2.994937 -1.229000 0.140070
2 6 0 0.298092 -1.189189 0.061778
3 6 0 0.993839 0.018706 0.075428
4 6 0 0.281709 1.217145 0.045406
5 6 0 -1.107201 1.200199 0.004071
6 6 0 -1.820285 0.000530 -0.006407
7 6 0 -1.091424 -1.189082 0.020141
8 1 0 0.832917 -2.133047 0.079902
9 1 0 0.805360 2.167689 0.050703
10 1 0 -1.644916 2.143129 -0.022116
11 1 0 -1.616969 -2.139204 0.006675
12 16 0 2.774645 0.098016 0.125246
13 6 0 -3.325225 -0.009700 -0.018562
14 1 0 -3.720576 -0.010992 1.002914
15 1 0 -3.723506 0.873218 -0.524123
16 1 0 -3.711486 -0.899394 -0.521616
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 C 2.698275 0.000000
3 C 2.359098 1.394009 0.000000
4 C 3.654339 2.406446 1.394377 0.000000
5 C 4.769386 2.772608 2.411511 1.389628 0.000000
6 C 4.971877 2.430556 2.815372 2.429242 1.395638
7 C 4.088315 1.390140 2.410422 2.770571 2.389388
8 H 2.344195 1.085004 2.157767 3.395410 3.857505
9 H 4.042243 3.395007 2.157374 1.085251 2.143851
10 H 5.738100 3.858324 3.389058 2.138665 1.085790
11 H 4.702759 2.138463 3.387864 3.856366 3.378089
12 S 1.345258 2.791816 1.783267 2.733780 4.037105
13 C 6.438657 3.811309 4.320180 3.810409 2.526658
14 H 6.879401 4.292269 4.804875 4.294581 3.048672
15 H 7.070923 4.557418 4.831460 4.060099 2.689045
16 H 6.747042 4.062148 4.831092 4.554872 3.386287
6 7 8 9 10
6 C 0.000000
7 C 1.395393 0.000000
8 H 3.405743 2.144232 0.000000
9 H 3.404974 3.855727 4.300923 0.000000
10 H 2.149821 3.378132 4.943253 2.451480 0.000000
11 H 2.149412 1.085868 2.450988 4.941552 4.282521
12 S 4.597849 4.076047 2.958041 2.857829 4.872035
13 C 1.505024 2.526323 4.669952 4.669855 2.730957
14 H 2.151736 3.044040 5.107775 5.112479 3.162165
15 H 2.156819 3.387797 5.492129 4.745177 2.487011
16 H 2.156837 2.691123 4.747139 5.489667 3.711760
11 12 13 14 15
11 H 0.000000
12 S 4.930059 0.000000
13 C 2.730121 6.102516 0.000000
14 H 3.153877 6.555157 1.095316 0.000000
15 H 3.714018 6.576366 1.092595 1.764561 0.000000
16 H 2.490626 6.594175 1.092619 1.764520 1.772655
16
16 H 0.000000
Stoichiometry C7H8S
Framework group C1[X(C7H8S)]
Deg. of freedom 42
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 1 0 -2.992505 1.248145 0.006521
2 6 0 -0.294684 1.199711 -0.003773
3 6 0 -0.994381 -0.005971 0.000410
4 6 0 -0.285525 -1.206717 -0.003780
5 6 0 1.104032 -1.194220 -0.010344
6 6 0 1.820954 0.003205 -0.010865
7 6 0 1.095432 1.195153 -0.010510
8 1 0 -0.826800 2.145272 -0.005337
9 1 0 -0.812154 -2.155627 -0.005332
10 1 0 1.639243 -2.138915 -0.016772
11 1 0 1.624159 2.143580 -0.017074
12 16 0 -2.776118 -0.079596 0.006027
13 6 0 3.325751 0.008834 0.014699
14 1 0 3.695355 0.015788 1.045748
15 1 0 3.733788 -0.878646 -0.474840
16 1 0 3.727328 0.893971 -0.484383
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4663050 0.9714175 0.8290971
Standard basis: 6-311+G(d,p) (5D, 7F)
There are 240 symmetry adapted cartesian basis functions of A symmetry.
There are 232 symmetry adapted basis functions of A symmetry.
232 basis functions, 366 primitive gaussians, 240 cartesian basis functions
33 alpha electrons 33 beta electrons
nuclear repulsion energy 395.2730229233 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 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 = 395.2655738328 Hartrees.
Force inversion solution in PCM.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : PCM.
Atomic radii : SMD-Coulomb.
Polarization charges : Total charges.
Charge compensation : None.
Solution method : Matrix inversion.
Cavity type : VdW (van der Waals Surface) (Alpha=1.000).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 16.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
Cavity 2nd derivative terms included.
Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844
------------------------------------------------------------------------------
Spheres list:
ISph on Nord Re0 Alpha Xe Ye Ze
1 H 1 1.2000 1.000 -2.992505 1.248145 0.006521
2 C 2 1.8500 1.000 -0.294684 1.199711 -0.003773
3 C 3 1.8500 1.000 -0.994381 -0.005971 0.000410
4 C 4 1.8500 1.000 -0.285525 -1.206717 -0.003780
5 C 5 1.8500 1.000 1.104032 -1.194220 -0.010344
6 C 6 1.8500 1.000 1.820954 0.003205 -0.010865
7 C 7 1.8500 1.000 1.095432 1.195153 -0.010510
8 H 8 1.2000 1.000 -0.826800 2.145272 -0.005337
9 H 9 1.2000 1.000 -0.812154 -2.155627 -0.005332
10 H 10 1.2000 1.000 1.639243 -2.138915 -0.016772
11 H 11 1.2000 1.000 1.624159 2.143580 -0.017074
12 S 12 2.4900 1.000 -2.776118 -0.079596 0.006027
13 C 13 1.8500 1.000 3.325751 0.008834 0.014699
14 H 14 1.2000 1.000 3.695355 0.015788 1.045748
15 H 15 1.2000 1.000 3.733788 -0.878646 -0.474840
16 H 16 1.2000 1.000 3.727328 0.893971 -0.484383
------------------------------------------------------------------------------
------------------------------------------------------------------------------
Atomic radii for non-electrostatic terms: SMD-CDS.
------------------------------------------------------------------------------
Nuclear repulsion after PCM non-electrostatic terms = 395.2629393564 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 232 RedAO= T EigKep= 2.62D-06 NBF= 232
NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232
Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk"
B after Tr= 0.000000 -0.000000 0.000000
Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Inv3: Mode=1 IEnd= 5762988.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1377.
Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 809 89.
Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1372.
Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 417 248.
Error on total polarization charges = 0.03632
SCF Done: E(RwB97XD) = -669.744540467 A.U. after 1 cycles
NFock= 1 Conv=0.13D-08 -V/T= 2.0027
SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65
(included in total energy above)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 232
NBasis= 232 NAE= 33 NBE= 33 NFC= 0 NFV= 0
NROrb= 232 NOA= 33 NOB= 33 NVA= 199 NVB= 199
**** Warning!!: The largest alpha MO coefficient is 0.19503684D+03
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 17 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.7810, EpsInf= 2.0678)
G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
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=1111111111111111
NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.7810, EpsInf= 2.0678)
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=756198113.
There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
48 vectors produced by pass 0 Test12= 1.29D-14 1.96D-09 XBig12= 6.84D+01 4.99D+00.
AX will form 48 AO Fock derivatives at one time.
48 vectors produced by pass 1 Test12= 1.29D-14 1.96D-09 XBig12= 4.51D+00 3.99D-01.
48 vectors produced by pass 2 Test12= 1.29D-14 1.96D-09 XBig12= 1.59D-01 8.50D-02.
48 vectors produced by pass 3 Test12= 1.29D-14 1.96D-09 XBig12= 2.82D-03 1.31D-02.
48 vectors produced by pass 4 Test12= 1.29D-14 1.96D-09 XBig12= 3.48D-05 1.33D-03.
48 vectors produced by pass 5 Test12= 1.29D-14 1.96D-09 XBig12= 2.81D-07 7.47D-05.
47 vectors produced by pass 6 Test12= 1.29D-14 1.96D-09 XBig12= 2.17D-09 6.68D-06.
20 vectors produced by pass 7 Test12= 1.29D-14 1.96D-09 XBig12= 1.21D-11 3.63D-07.
3 vectors produced by pass 8 Test12= 1.29D-14 1.96D-09 XBig12= 6.39D-14 2.52D-08.
InvSVY: IOpt=1 It= 1 EMax= 1.07D-14
Solved reduced A of dimension 358 with 51 vectors.
Isotropic polarizability for W= 0.000000 141.06 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) (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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -89.02397 -10.32807 -10.29645 -10.29253 -10.29205
Alpha occ. eigenvalues -- -10.28766 -10.28764 -10.27114 -8.06559 -6.01471
Alpha occ. eigenvalues -- -6.01079 -6.00490 -0.97464 -0.90129 -0.85211
Alpha occ. eigenvalues -- -0.83313 -0.76244 -0.70943 -0.67412 -0.59032
Alpha occ. eigenvalues -- -0.56407 -0.54173 -0.50929 -0.50565 -0.49814
Alpha occ. eigenvalues -- -0.46793 -0.46335 -0.44904 -0.42326 -0.41391
Alpha occ. eigenvalues -- -0.37609 -0.33821 -0.29221
Alpha virt. eigenvalues -- 0.04824 0.05101 0.05801 0.07283 0.08163
Alpha virt. eigenvalues -- 0.08415 0.10185 0.10266 0.10424 0.10802
Alpha virt. eigenvalues -- 0.11037 0.12720 0.13111 0.14274 0.14404
Alpha virt. eigenvalues -- 0.15731 0.16049 0.17346 0.17501 0.18685
Alpha virt. eigenvalues -- 0.19516 0.20196 0.20309 0.20814 0.22437
Alpha virt. eigenvalues -- 0.22656 0.22904 0.23919 0.25115 0.25464
Alpha virt. eigenvalues -- 0.26037 0.27132 0.27711 0.28041 0.28185
Alpha virt. eigenvalues -- 0.28464 0.29720 0.29936 0.31196 0.31483
Alpha virt. eigenvalues -- 0.32764 0.33572 0.34021 0.34841 0.35641
Alpha virt. eigenvalues -- 0.37939 0.38989 0.40289 0.41738 0.42310
Alpha virt. eigenvalues -- 0.44567 0.45699 0.51544 0.52861 0.54911
Alpha virt. eigenvalues -- 0.55637 0.57510 0.59947 0.61124 0.61818
Alpha virt. eigenvalues -- 0.63161 0.64066 0.65608 0.66275 0.67274
Alpha virt. eigenvalues -- 0.69364 0.70741 0.71222 0.72826 0.73794
Alpha virt. eigenvalues -- 0.75391 0.76136 0.77203 0.77472 0.79107
Alpha virt. eigenvalues -- 0.80133 0.81826 0.82206 0.84287 0.87036
Alpha virt. eigenvalues -- 0.88906 0.91121 0.93004 0.94237 0.94484
Alpha virt. eigenvalues -- 0.95706 0.98321 1.00066 1.00939 1.04211
Alpha virt. eigenvalues -- 1.05914 1.06808 1.08843 1.09222 1.13637
Alpha virt. eigenvalues -- 1.15029 1.16419 1.17089 1.21361 1.22231
Alpha virt. eigenvalues -- 1.35999 1.39449 1.44943 1.45401 1.48139
Alpha virt. eigenvalues -- 1.52211 1.54982 1.57631 1.59147 1.61156
Alpha virt. eigenvalues -- 1.61582 1.64426 1.64535 1.66094 1.69119
Alpha virt. eigenvalues -- 1.70247 1.70897 1.74268 1.76946 1.78356
Alpha virt. eigenvalues -- 1.80950 1.82912 1.85046 1.86418 1.89451
Alpha virt. eigenvalues -- 1.91827 1.92164 1.98388 2.00632 2.01428
Alpha virt. eigenvalues -- 2.01900 2.05097 2.06625 2.06862 2.08049
Alpha virt. eigenvalues -- 2.13634 2.16051 2.17328 2.18593 2.24995
Alpha virt. eigenvalues -- 2.26683 2.28407 2.32146 2.41215 2.44415
Alpha virt. eigenvalues -- 2.45776 2.50152 2.50539 2.54672 2.60125
Alpha virt. eigenvalues -- 2.65386 2.69104 2.69337 2.70700 2.72773
Alpha virt. eigenvalues -- 2.75589 2.77435 2.79524 2.81134 2.82604
Alpha virt. eigenvalues -- 2.84131 2.86647 2.88087 2.90481 2.93133
Alpha virt. eigenvalues -- 2.98886 2.99497 3.02202 3.03491 3.04245
Alpha virt. eigenvalues -- 3.19716 3.23344 3.26964 3.34299 3.44677
Alpha virt. eigenvalues -- 3.52721 3.59396 3.69211 3.75766 3.90405
Alpha virt. eigenvalues -- 3.91505 3.93512 4.08687 4.24196 4.24407
Alpha virt. eigenvalues -- 4.43519 4.94358 8.09032 17.44155 17.56312
Alpha virt. eigenvalues -- 17.63651 23.66938 24.04645 24.08888 24.10052
Alpha virt. eigenvalues -- 24.20002 24.23849 24.32441 189.34875
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 H 0.605393 0.004109 -0.065873 0.058890 0.003264 0.000739
2 C 0.004109 6.500823 0.005042 0.510039 -0.683281 0.234548
3 C -0.065873 0.005042 6.842955 -0.561407 0.485022 -0.866967
4 C 0.058890 0.510039 -0.561407 6.511895 -0.642856 0.609425
5 C 0.003264 -0.683281 0.485022 -0.642856 7.827396 -0.891463
6 C 0.000739 0.234548 -0.866967 0.609425 -0.891463 8.061214
7 C -0.057093 -0.711764 0.278729 -0.661009 -0.138224 -0.488013
8 H -0.002120 0.421664 -0.029183 -0.008653 -0.010593 0.015203
9 H 0.000466 -0.020540 -0.082670 0.467230 -0.011270 0.023197
10 H 0.000002 -0.001590 0.001791 -0.026420 0.385997 -0.022048
11 H 0.000041 0.007902 0.011024 -0.004563 -0.006539 -0.024770
12 S 0.330850 -0.011854 -0.783950 0.363881 -0.074319 0.045018
13 C 0.000248 -0.114036 0.195031 -0.299199 0.420363 -1.454475
14 H 0.000000 -0.001907 -0.003980 -0.001724 -0.047143 0.125440
15 H 0.000000 0.004062 0.002665 0.032094 0.175299 -0.154695
16 H 0.000000 0.035771 0.003140 0.004667 -0.127224 -0.154113
7 8 9 10 11 12
1 H -0.057093 -0.002120 0.000466 0.000002 0.000041 0.330850
2 C -0.711764 0.421664 -0.020540 -0.001590 0.007902 -0.011854
3 C 0.278729 -0.029183 -0.082670 0.001791 0.011024 -0.783950
4 C -0.661009 -0.008653 0.467230 -0.026420 -0.004563 0.363881
5 C -0.138224 -0.010593 -0.011270 0.385997 -0.006539 -0.074319
6 C -0.488013 0.015203 0.023197 -0.022048 -0.024770 0.045018
7 C 7.880943 -0.029159 -0.023874 -0.007206 0.356577 0.107953
8 H -0.029159 0.459444 -0.000055 0.000022 -0.005298 -0.007672
9 H -0.023874 -0.000055 0.451064 -0.004907 0.000025 0.000711
10 H -0.007206 0.000022 -0.004907 0.460781 -0.000103 0.000099
11 H 0.356577 -0.005298 0.000025 -0.000103 0.460451 0.000616
12 S 0.107953 -0.007672 0.000711 0.000099 0.000616 16.549995
13 C 0.126108 0.005813 0.003838 0.027151 0.017941 -0.044746
14 H -0.047727 0.000004 0.000005 0.000246 0.000261 0.000043
15 H -0.120695 0.000005 -0.000002 -0.000114 0.000279 0.000055
16 H 0.179705 -0.000002 0.000005 0.000282 -0.000140 0.000077
13 14 15 16
1 H 0.000248 0.000000 0.000000 0.000000
2 C -0.114036 -0.001907 0.004062 0.035771
3 C 0.195031 -0.003980 0.002665 0.003140
4 C -0.299199 -0.001724 0.032094 0.004667
5 C 0.420363 -0.047143 0.175299 -0.127224
6 C -1.454475 0.125440 -0.154695 -0.154113
7 C 0.126108 -0.047727 -0.120695 0.179705
8 H 0.005813 0.000004 0.000005 -0.000002
9 H 0.003838 0.000005 -0.000002 0.000005
10 H 0.027151 0.000246 -0.000114 0.000282
11 H 0.017941 0.000261 0.000279 -0.000140
12 S -0.044746 0.000043 0.000055 0.000077
13 C 6.540919 0.341512 0.430259 0.426841
14 H 0.341512 0.475834 -0.021866 -0.021724
15 H 0.430259 -0.021866 0.505423 -0.026455
16 H 0.426841 -0.021724 -0.026455 0.505446
Mulliken charges:
1
1 H 0.121083
2 C -0.178987
3 C 0.568630
4 C -0.352292
5 C -0.664426
6 C 0.941760
7 C -0.645251
8 H 0.190580
9 H 0.196776
10 H 0.186018
11 H 0.186296
12 S -0.476755
13 C -0.623567
14 H 0.202727
15 H 0.173686
16 H 0.173722
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
2 C 0.011593
3 C 0.568630
4 C -0.155515
5 C -0.478409
6 C 0.941760
7 C -0.458955
12 S -0.355671
13 C -0.073432
APT charges:
1
1 H 0.090924
2 C -0.175276
3 C 0.329961
4 C -0.162790
5 C -0.044586
6 C 0.062105
7 C -0.050025
8 H 0.070041
9 H 0.074236
10 H 0.054685
11 H 0.053404
12 S -0.297843
13 C 0.047324
14 H -0.024290
15 H -0.013982
16 H -0.013886
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
2 C -0.105235
3 C 0.329961
4 C -0.088554
5 C 0.010099
6 C 0.062105
7 C 0.003378
12 S -0.206919
13 C -0.004834
Electronic spatial extent (au): <R**2>= 1353.7860
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.8625 Y= 1.3065 Z= 0.0513 Tot= 2.2756
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -51.7494 YY= -47.1890 ZZ= -60.7801
XY= -4.3969 XZ= 0.1341 YZ= 0.0097
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.4901 YY= 6.0505 ZZ= -7.5406
XY= -4.3969 XZ= 0.1341 YZ= 0.0097
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 18.3072 YYY= 2.6906 ZZZ= 0.9321 XYY= -2.7497
XXY= 14.7508 XXZ= 0.3996 XZZ= 4.0591 YZZ= 0.5741
YYZ= -0.7691 XYZ= -0.0285
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1431.1998 YYYY= -286.1910 ZZZZ= -82.8757 XXXY= -49.9380
XXXZ= 0.7142 YYYX= -9.0202 YYYZ= -0.0052 ZZZX= 3.2940
ZZZY= 0.0215 XXYY= -267.8216 XXZZ= -275.3207 YYZZ= -75.5969
XXYZ= 0.1219 YYXZ= -2.8323 ZZXY= -1.7590
N-N= 3.952629393564D+02 E-N=-2.367478774854D+03 KE= 6.679735074909D+02
Exact polarizability: 187.297 -1.722 145.536 0.543 0.004 90.343
Approx polarizability: 135.724 -0.825 116.989 0.334 0.003 72.935
D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
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 --- -10.0634 0.0023 0.0026 0.0035 12.8887 19.7651
Low frequencies --- 37.5206 115.2883 161.2253
Diagonal vibrational polarizability:
5.4581811 15.0888324 50.0769478
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 -- 37.3385 115.2670 161.0307
Red. masses -- 1.0365 4.6924 1.0643
Frc consts -- 0.0009 0.0367 0.0163
IR Inten -- 0.7013 0.0108 38.8046
Atom AN X Y Z X Y Z X Y Z
1 1 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 0.99
2 6 0.00 -0.00 0.02 0.00 -0.00 -0.19 0.00 -0.00 -0.04
3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.15 0.00 -0.00 0.01
4 6 -0.00 -0.00 -0.02 0.00 -0.00 -0.21 0.00 -0.00 0.01
5 6 -0.00 -0.00 -0.02 0.00 -0.00 -0.14 0.00 -0.00 -0.01
6 6 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.01
7 6 0.00 -0.00 0.02 0.00 0.00 -0.13 0.00 -0.00 -0.03
8 1 0.00 -0.00 0.04 0.00 -0.00 -0.20 -0.00 -0.00 -0.07
9 1 -0.00 -0.00 -0.04 0.00 0.00 -0.25 0.00 -0.00 0.06
10 1 -0.00 -0.01 -0.04 0.00 0.00 -0.12 0.00 -0.00 -0.00
11 1 0.00 -0.01 0.04 0.00 0.00 -0.10 0.00 -0.00 -0.03
12 16 -0.00 0.00 -0.00 0.00 0.00 0.19 0.00 0.00 -0.02
13 6 0.00 0.01 -0.00 -0.01 -0.00 0.31 -0.00 0.00 0.03
14 1 -0.00 0.60 -0.00 -0.26 0.00 0.40 -0.03 0.01 0.04
15 1 0.00 -0.26 0.50 0.11 -0.00 0.41 0.02 -0.00 0.05
16 1 -0.00 -0.27 -0.50 0.12 0.00 0.41 0.01 -0.00 0.04
4 5 6
A A A
Frequencies -- 241.8458 303.5870 373.3701
Red. masses -- 4.2512 4.0054 3.2165
Frc consts -- 0.1465 0.2175 0.2642
IR Inten -- 1.8699 0.1522 2.3126
Atom AN X Y Z X Y Z X Y Z
1 1 0.34 0.24 -0.00 0.01 0.00 -0.27 -0.11 -0.08 0.01
2 6 -0.04 -0.18 0.00 0.00 0.00 0.16 0.07 0.10 0.01
3 6 -0.00 -0.19 -0.00 0.01 -0.00 0.27 0.03 0.13 -0.01
4 6 0.05 -0.18 -0.00 0.00 -0.00 0.15 -0.11 0.06 -0.01
5 6 0.07 -0.10 0.00 -0.00 -0.00 -0.17 -0.11 -0.14 0.02
6 6 0.01 -0.05 0.00 -0.01 -0.00 -0.25 -0.07 -0.16 0.00
7 6 -0.06 -0.10 -0.00 -0.00 0.00 -0.17 0.05 -0.10 -0.01
8 1 -0.07 -0.20 0.00 -0.00 -0.00 0.25 0.15 0.14 0.02
9 1 0.10 -0.21 -0.00 -0.00 -0.00 0.22 -0.26 0.14 -0.03
10 1 0.12 -0.07 0.00 0.00 -0.00 -0.24 -0.21 -0.19 0.04
11 1 -0.11 -0.07 -0.00 0.00 -0.00 -0.23 0.19 -0.19 -0.02
12 16 -0.02 0.19 0.00 0.01 0.00 -0.06 0.11 -0.05 0.00
13 6 0.01 0.24 -0.00 -0.02 0.00 0.13 -0.09 0.18 -0.00
14 1 0.01 0.28 -0.00 -0.39 0.00 0.27 -0.08 0.28 -0.00
15 1 0.22 0.37 -0.06 0.16 -0.01 0.29 0.21 0.34 -0.04
16 1 -0.21 0.37 0.05 0.16 0.01 0.29 -0.39 0.34 0.03
7 8 9
A A A
Frequencies -- 384.8531 414.1026 494.5351
Red. masses -- 6.0809 2.8810 2.6048
Frc consts -- 0.5307 0.2911 0.3753
IR Inten -- 0.4159 0.3502 47.5338
Atom AN X Y Z X Y Z X Y Z
1 1 0.37 0.06 0.00 -0.01 -0.00 -0.13 0.00 -0.00 -0.06
2 6 -0.11 -0.00 -0.01 0.01 0.01 -0.20 -0.00 -0.00 -0.07
3 6 0.09 -0.09 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.27
4 6 0.00 -0.12 0.01 -0.01 0.01 0.20 -0.00 -0.00 -0.07
5 6 -0.04 0.01 0.00 -0.00 -0.01 -0.21 -0.00 0.00 -0.06
6 6 -0.21 0.10 0.01 0.00 -0.01 0.00 -0.00 0.00 0.23
7 6 -0.15 0.13 0.02 0.01 -0.01 0.21 -0.00 -0.00 -0.07
8 1 -0.28 -0.09 -0.03 0.01 0.01 -0.45 -0.01 -0.00 -0.42
9 1 -0.01 -0.11 0.02 -0.01 0.01 0.44 -0.01 0.00 -0.44
10 1 0.12 0.11 -0.00 -0.02 -0.01 -0.45 -0.01 0.00 -0.42
11 1 -0.16 0.13 0.04 0.02 -0.01 0.45 -0.01 -0.00 -0.43
12 16 0.29 0.05 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02
13 6 -0.27 -0.10 -0.01 0.00 0.02 -0.00 0.00 -0.00 -0.00
14 1 -0.25 -0.16 -0.01 0.00 0.02 -0.00 0.26 0.00 -0.09
15 1 -0.45 -0.20 0.01 0.01 0.02 -0.00 -0.11 0.00 -0.10
16 1 -0.09 -0.20 -0.04 -0.01 0.02 -0.00 -0.11 -0.00 -0.10
10 11 12
A A A
Frequencies -- 637.4137 654.8194 710.8522
Red. masses -- 5.4380 6.9453 3.5782
Frc consts -- 1.3018 1.7546 1.0653
IR Inten -- 13.2332 0.0178 0.2705
Atom AN X Y Z X Y Z X Y Z
1 1 0.08 -0.01 -0.00 -0.03 -0.03 -0.00 0.00 -0.00 -0.03
2 6 -0.18 -0.10 0.01 0.29 -0.21 -0.00 -0.00 -0.01 -0.17
3 6 -0.20 -0.00 -0.01 0.00 -0.12 -0.00 -0.01 0.00 0.25
4 6 -0.18 0.08 0.01 -0.28 -0.22 0.00 -0.00 0.01 -0.17
5 6 -0.16 0.12 -0.01 -0.29 0.21 0.00 -0.00 0.01 0.17
6 6 0.13 0.00 -0.01 -0.00 0.12 -0.00 0.01 -0.00 -0.23
7 6 -0.16 -0.12 -0.01 0.29 0.21 -0.00 -0.00 -0.01 0.17
8 1 -0.13 -0.06 0.05 0.17 -0.28 -0.00 0.00 -0.01 -0.36
9 1 -0.12 0.04 0.05 -0.17 -0.28 0.00 0.00 0.01 -0.38
10 1 -0.35 0.01 0.01 -0.18 0.27 0.00 -0.01 0.00 0.41
11 1 -0.36 -0.01 0.01 0.18 0.27 -0.00 -0.01 -0.00 0.40
12 16 0.16 0.01 -0.00 0.00 -0.02 0.00 0.01 0.00 -0.00
13 6 0.33 0.00 0.01 0.00 0.06 -0.00 0.01 0.00 -0.04
14 1 0.36 -0.00 0.00 -0.00 0.09 0.00 -0.31 -0.00 0.08
15 1 0.32 0.00 0.00 0.06 0.10 -0.01 0.15 -0.01 0.10
16 1 0.33 -0.00 -0.00 -0.06 0.09 0.01 0.15 0.01 0.10
13 14 15
A A A
Frequencies -- 819.8898 828.7436 856.7576
Red. masses -- 3.4960 1.5787 1.2556
Frc consts -- 1.3846 0.6389 0.5430
IR Inten -- 18.0378 82.2273 0.1151
Atom AN X Y Z X Y Z X Y Z
1 1 0.09 0.01 0.02 0.03 0.00 -0.03 0.00 0.00 -0.02
2 6 0.08 -0.20 0.05 0.03 -0.06 -0.08 0.00 0.00 0.08
3 6 -0.12 -0.00 -0.06 -0.03 -0.00 0.09 0.00 -0.00 0.01
4 6 0.08 0.21 0.05 0.03 0.06 -0.07 0.00 0.00 -0.09
5 6 0.02 0.17 0.04 0.01 0.05 -0.06 0.00 0.00 -0.07
6 6 0.05 -0.00 -0.03 0.01 -0.00 0.06 -0.00 -0.00 0.00
7 6 0.03 -0.17 0.04 0.01 -0.05 -0.07 -0.00 0.00 0.06
8 1 0.26 -0.11 -0.33 0.08 -0.03 0.51 -0.00 -0.00 -0.51
9 1 0.27 0.11 -0.29 0.09 0.03 0.45 0.00 -0.00 0.55
10 1 -0.09 0.12 -0.29 -0.02 0.04 0.41 0.00 0.00 0.48
11 1 -0.08 -0.12 -0.31 -0.01 -0.04 0.45 -0.00 0.00 -0.44
12 16 0.03 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00
13 6 -0.19 -0.00 -0.02 -0.06 -0.00 0.02 -0.00 -0.00 0.00
14 1 -0.37 0.00 0.04 0.15 0.00 -0.05 0.01 0.01 -0.00
15 1 -0.14 -0.02 0.06 -0.17 0.01 -0.09 0.01 0.01 -0.01
16 1 -0.15 0.02 0.06 -0.17 -0.01 -0.08 -0.02 0.00 -0.00
16 17 18
A A A
Frequencies -- 938.9066 969.6598 1001.3091
Red. masses -- 1.1226 1.2676 1.3673
Frc consts -- 0.5831 0.7022 0.8077
IR Inten -- 12.7190 0.5488 0.1251
Atom AN X Y Z X Y Z X Y Z
1 1 0.97 0.13 -0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.01
2 6 -0.00 0.04 -0.00 0.00 -0.00 0.08 -0.00 0.00 -0.08
3 6 0.00 -0.02 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.00
4 6 -0.01 0.04 0.00 0.00 0.00 0.07 0.00 0.00 0.09
5 6 -0.02 0.01 0.00 -0.00 0.00 -0.07 0.00 0.01 -0.10
6 6 -0.01 -0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00
7 6 0.01 0.03 -0.00 -0.00 -0.00 -0.08 -0.00 0.01 0.09
8 1 0.00 0.05 0.00 0.00 -0.00 -0.49 -0.01 -0.00 0.43
9 1 -0.03 0.06 -0.01 0.00 0.00 -0.46 0.01 -0.00 -0.47
10 1 -0.07 -0.02 -0.00 0.01 0.01 0.46 0.01 0.01 0.54
11 1 0.05 0.01 0.00 0.01 -0.01 0.50 -0.01 0.01 -0.51
12 16 -0.02 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 0.00
13 6 0.01 -0.02 0.00 -0.00 0.00 0.03 -0.00 -0.02 0.00
14 1 0.01 0.04 -0.00 0.17 0.00 -0.03 0.01 0.04 -0.00
15 1 0.09 0.03 -0.01 -0.08 0.02 -0.07 0.07 0.02 -0.01
16 1 -0.07 0.02 0.01 -0.08 -0.02 -0.07 -0.08 0.02 0.00
19 20 21
A A A
Frequencies -- 1014.8164 1038.8139 1067.8880
Red. masses -- 1.3743 3.3902 1.5572
Frc consts -- 0.8339 2.1555 1.0463
IR Inten -- 2.3970 18.4500 23.4728
Atom AN X Y Z X Y Z X Y Z
1 1 0.17 0.02 0.00 -0.06 -0.01 0.00 -0.01 -0.00 0.00
2 6 0.03 -0.02 -0.01 0.02 -0.20 0.00 0.01 -0.01 -0.00
3 6 -0.00 0.03 -0.00 -0.11 0.00 0.00 -0.00 0.00 -0.00
4 6 -0.03 -0.01 0.01 0.03 0.19 0.00 0.01 0.01 -0.01
5 6 -0.01 -0.06 -0.01 0.06 -0.24 -0.01 0.00 -0.01 0.05
6 6 -0.00 0.05 0.00 -0.04 -0.00 0.02 -0.01 0.00 -0.15
7 6 0.01 -0.05 0.01 0.05 0.25 -0.01 0.00 0.01 0.05
8 1 0.13 0.03 0.04 -0.24 -0.34 -0.01 -0.01 -0.02 0.01
9 1 -0.14 0.05 -0.04 -0.23 0.33 -0.01 -0.01 0.02 0.01
10 1 -0.04 -0.09 0.08 -0.20 -0.40 0.04 -0.01 -0.02 -0.19
11 1 0.02 -0.07 -0.08 -0.23 0.41 0.04 -0.02 0.02 -0.19
12 16 -0.00 -0.01 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00
13 6 0.00 0.14 -0.00 0.02 -0.01 -0.02 -0.01 0.00 0.15
14 1 0.01 -0.28 0.00 -0.04 0.02 0.01 0.69 0.00 -0.11
15 1 -0.60 -0.17 0.06 0.11 0.01 0.03 -0.32 0.09 -0.29
16 1 0.60 -0.17 -0.06 0.04 0.01 0.04 -0.33 -0.09 -0.29
22 23 24
A A A
Frequencies -- 1128.1125 1147.5003 1213.8260
Red. masses -- 3.5430 1.3176 1.1137
Frc consts -- 2.6566 1.0222 0.9668
IR Inten -- 39.4511 20.8254 0.3729
Atom AN X Y Z X Y Z X Y Z
1 1 -0.07 -0.01 0.00 0.08 0.01 -0.00 0.00 0.00 -0.00
2 6 0.06 -0.11 -0.00 0.07 -0.01 -0.00 -0.04 -0.04 -0.00
3 6 0.40 0.00 -0.00 -0.03 0.04 0.00 -0.00 -0.00 -0.00
4 6 0.02 0.10 0.00 -0.08 -0.03 0.00 -0.03 0.04 -0.00
5 6 -0.10 0.07 0.00 0.08 -0.02 0.00 0.03 0.02 0.00
6 6 -0.03 0.01 0.00 0.00 0.03 -0.00 -0.03 0.00 -0.00
7 6 -0.13 -0.08 -0.00 -0.06 -0.02 -0.00 0.03 -0.02 0.00
8 1 -0.19 -0.28 0.00 0.44 0.19 -0.00 -0.39 -0.24 0.00
9 1 -0.42 0.37 0.00 -0.41 0.14 0.00 -0.39 0.24 0.00
10 1 -0.29 -0.02 0.00 0.52 0.21 -0.01 0.45 0.26 -0.01
11 1 -0.50 0.11 0.01 -0.43 0.18 0.01 0.48 -0.27 -0.01
12 16 -0.05 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00
13 6 0.04 -0.01 -0.00 -0.00 -0.03 0.00 0.01 0.00 0.00
14 1 0.01 0.01 0.00 -0.00 0.05 -0.00 0.02 0.00 -0.00
15 1 0.07 0.00 0.01 0.08 0.02 -0.02 0.03 0.01 -0.00
16 1 0.02 0.01 0.02 -0.09 0.02 0.02 0.03 -0.01 -0.00
25 26 27
A A A
Frequencies -- 1248.1550 1313.0475 1342.8780
Red. masses -- 2.7073 7.0733 1.2887
Frc consts -- 2.4850 7.1851 1.3693
IR Inten -- 6.3066 2.8403 2.3899
Atom AN X Y Z X Y Z X Y Z
1 1 0.03 0.00 -0.00 0.31 0.05 -0.00 -0.07 -0.01 0.00
2 6 -0.09 0.06 0.00 -0.19 -0.17 0.00 -0.04 -0.02 0.00
3 6 0.02 -0.01 0.00 0.01 0.41 -0.00 -0.00 -0.07 0.00
4 6 -0.09 -0.06 0.00 0.19 -0.17 -0.00 0.04 -0.02 -0.00
5 6 0.07 0.01 -0.00 -0.20 -0.16 -0.00 0.03 0.01 -0.00
6 6 0.33 0.00 0.00 0.00 0.33 0.00 -0.00 0.12 -0.00
7 6 0.07 -0.00 -0.00 0.20 -0.17 0.00 -0.03 0.01 0.00
8 1 -0.44 -0.12 0.00 -0.08 -0.11 -0.00 0.45 0.25 -0.00
9 1 -0.45 0.13 0.00 0.07 -0.11 0.00 -0.42 0.23 0.00
10 1 -0.25 -0.19 0.01 0.23 0.07 -0.00 -0.40 -0.24 0.00
11 1 -0.22 0.17 0.01 -0.23 0.07 0.00 0.40 -0.23 -0.00
12 16 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00
13 6 -0.12 0.00 -0.00 -0.00 -0.08 -0.00 0.00 -0.04 0.00
14 1 -0.25 -0.00 0.04 -0.01 0.28 -0.00 0.00 0.13 -0.00
15 1 -0.30 -0.05 -0.02 0.21 0.07 -0.09 0.07 0.03 -0.06
16 1 -0.30 0.05 -0.03 -0.21 0.08 0.09 -0.06 0.03 0.06
28 29 30
A A A
Frequencies -- 1412.7804 1439.7197 1474.7776
Red. masses -- 1.2737 2.1625 1.0502
Frc consts -- 1.4978 2.6410 1.3457
IR Inten -- 0.5217 0.2047 14.3582
Atom AN X Y Z X Y Z X Y Z
1 1 0.00 0.00 -0.00 0.10 0.01 -0.00 -0.00 -0.00 -0.00
2 6 -0.01 0.01 0.00 0.14 -0.02 -0.00 0.00 -0.00 0.00
3 6 -0.00 -0.00 -0.00 0.00 0.11 0.00 0.00 0.00 -0.00
4 6 -0.01 -0.01 0.00 -0.14 -0.02 0.00 0.00 0.00 0.00
5 6 0.01 0.01 0.00 0.13 -0.02 -0.00 -0.01 -0.01 0.00
6 6 0.03 -0.00 -0.00 0.00 0.10 -0.00 -0.00 0.00 -0.02
7 6 0.01 -0.01 0.00 -0.14 -0.03 0.00 -0.01 0.01 0.00
8 1 -0.05 -0.01 -0.00 -0.30 -0.29 0.00 0.02 0.00 -0.00
9 1 -0.05 0.01 -0.00 0.28 -0.27 -0.00 0.02 -0.00 -0.00
10 1 -0.04 -0.02 -0.00 -0.21 -0.24 -0.00 0.03 0.01 -0.00
11 1 -0.05 0.02 -0.00 0.21 -0.24 0.00 0.03 -0.02 -0.00
12 16 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00
13 6 -0.15 -0.00 -0.02 0.00 -0.07 -0.00 0.03 0.00 -0.05
14 1 0.58 0.00 -0.26 -0.00 0.46 -0.00 0.29 -0.01 -0.12
15 1 0.46 0.13 0.23 -0.10 0.04 -0.25 -0.27 -0.41 0.46
16 1 0.46 -0.13 0.24 0.09 0.05 0.25 -0.28 0.41 0.44
31 32 33
A A A
Frequencies -- 1479.1373 1541.2165 1637.3960
Red. masses -- 1.1865 2.4431 6.3118
Frc consts -- 1.5294 3.4192 9.9704
IR Inten -- 25.1003 115.9878 1.0570
Atom AN X Y Z X Y Z X Y Z
1 1 -0.04 -0.01 0.00 -0.01 -0.00 0.00 -0.14 -0.02 0.00
2 6 -0.03 0.03 -0.00 -0.12 -0.11 0.00 0.11 0.21 -0.00
3 6 0.00 -0.06 0.00 0.14 0.00 -0.00 -0.00 -0.34 -0.00
4 6 0.03 0.03 0.00 -0.13 0.11 0.00 -0.10 0.21 0.00
5 6 -0.05 -0.00 0.00 -0.06 -0.10 -0.00 -0.10 -0.22 -0.00
6 6 -0.00 -0.05 -0.00 0.16 -0.00 0.00 0.00 0.37 0.00
7 6 0.05 -0.00 -0.00 -0.07 0.10 -0.00 0.10 -0.21 0.00
8 1 0.03 0.07 0.00 0.46 0.21 -0.00 -0.31 -0.00 0.00
9 1 -0.03 0.07 -0.00 0.47 -0.21 -0.00 0.31 0.01 -0.00
10 1 0.12 0.10 -0.00 0.39 0.14 0.00 0.30 -0.01 -0.00
11 1 -0.11 0.10 0.00 0.39 -0.14 0.00 -0.28 -0.02 0.00
12 16 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00
13 6 0.00 -0.04 -0.00 -0.05 -0.00 0.00 -0.00 -0.03 0.00
14 1 0.00 0.66 -0.00 -0.02 -0.00 -0.01 -0.00 -0.13 0.00
15 1 -0.33 0.03 -0.37 0.01 0.04 -0.02 0.22 0.02 0.09
16 1 0.32 0.05 0.38 0.01 -0.04 -0.02 -0.22 0.02 -0.10
34 35 36
A A A
Frequencies -- 1673.9693 2715.9771 3042.1617
Red. masses -- 6.2349 1.0384 1.0389
Frc consts -- 10.2937 4.5132 5.6650
IR Inten -- 5.2718 7.1760 41.4908
Atom AN X Y Z X Y Z X Y Z
1 1 0.01 -0.00 -0.00 -0.16 0.99 0.00 -0.00 -0.00 0.00
2 6 -0.27 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00
3 6 0.15 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00
4 6 -0.28 0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00
5 6 0.32 0.10 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00
6 6 -0.25 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00
7 6 0.32 -0.10 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00
8 1 0.20 0.22 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00
9 1 0.22 -0.23 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00
10 1 -0.31 -0.26 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00
11 1 -0.32 0.26 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00
12 16 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 -0.00 0.00 0.00
13 6 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.00 -0.02
14 1 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.23 0.00 0.68
15 1 0.01 -0.03 0.02 -0.00 -0.00 -0.00 0.17 -0.40 -0.23
16 1 0.00 0.03 0.02 0.00 0.00 -0.00 0.17 0.40 -0.23
37 38 39
A A A
Frequencies -- 3108.8749 3133.1283 3181.9828
Red. masses -- 1.0990 1.1037 1.0887
Frc consts -- 6.2581 6.3833 6.4949
IR Inten -- 25.7774 28.1005 11.4419
Atom AN X Y Z X Y Z X Y Z
1 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00
2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00
3 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00
4 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.05 0.00
5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.06 -0.00
6 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00
7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00
8 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00
9 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.30 -0.54 -0.00
10 1 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.38 0.68 0.00
11 1 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00
12 16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00
13 6 0.01 -0.00 -0.09 0.00 -0.09 0.00 0.00 -0.00 -0.00
14 1 0.23 0.00 0.64 0.00 -0.02 0.00 -0.00 -0.00 0.00
15 1 -0.19 0.43 0.22 -0.26 0.57 0.32 -0.01 0.01 0.00
16 1 -0.19 -0.43 0.22 0.26 0.57 -0.33 -0.00 0.00 -0.00
40 41 42
A A A
Frequencies -- 3182.9016 3197.3459 3201.7197
Red. masses -- 1.0891 1.0960 1.0959
Frc consts -- 6.5010 6.6014 6.6189
IR Inten -- 13.9906 22.0868 3.6484
Atom AN X Y Z X Y Z X Y Z
1 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00
2 6 -0.02 0.04 -0.00 0.01 -0.02 0.00 0.04 -0.06 0.00
3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00
4 6 -0.00 -0.00 -0.00 -0.03 -0.06 -0.00 0.01 0.02 0.00
5 6 0.00 -0.00 -0.00 0.03 -0.04 -0.00 -0.01 0.02 0.00
6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00
7 6 -0.04 -0.07 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.00
8 1 0.23 -0.41 0.00 -0.15 0.26 -0.00 -0.41 0.72 -0.00
9 1 0.01 0.01 0.00 0.36 0.65 0.00 -0.12 -0.21 -0.00
10 1 -0.02 0.04 0.00 -0.29 0.50 0.00 0.10 -0.18 -0.00
11 1 0.43 0.77 -0.01 0.06 0.11 -0.00 0.22 0.39 -0.00
12 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00
13 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00
14 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00
15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00
16 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 1 and mass 1.00783
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 6 and mass 12.00000
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 16 and mass 31.97207
Atom 13 has atomic number 6 and mass 12.00000
Atom 14 has atomic number 1 and mass 1.00783
Atom 15 has atomic number 1 and mass 1.00783
Atom 16 has atomic number 1 and mass 1.00783
Molecular mass: 124.03467 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 330.157431857.842962176.75486
X 0.99997 -0.00828 0.00043
Y 0.00828 0.99997 0.00008
Z -0.00043 -0.00008 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 0.26234 0.04662 0.03979
Rotational constants (GHZ): 5.46630 0.97142 0.82910
Zero-point vibrational energy 334251.0 (Joules/Mol)
79.88791 (Kcal/Mol)
Warning -- explicit consideration of 9 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 53.72 165.84 231.69 347.96 436.79
(Kelvin) 537.20 553.72 595.80 711.53 917.10
942.14 1022.76 1179.64 1192.38 1232.68
1350.88 1395.12 1440.66 1460.09 1494.62
1536.45 1623.10 1651.00 1746.42 1795.82
1889.18 1932.10 2032.68 2071.44 2121.88
2128.15 2217.47 2355.85 2408.47 3907.69
4376.99 4472.98 4507.87 4578.16 4579.49
4600.27 4606.56
Zero-point correction= 0.127309 (Hartree/Particle)
Thermal correction to Energy= 0.135366
Thermal correction to Enthalpy= 0.136310
Thermal correction to Gibbs Free Energy= 0.093802
Sum of electronic and zero-point Energies= -669.617231
Sum of electronic and thermal Energies= -669.609175
Sum of electronic and thermal Enthalpies= -669.608231
Sum of electronic and thermal Free Energies= -669.650738
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 84.943 29.301 89.465
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 40.360
Rotational 0.889 2.981 28.681
Vibrational 83.166 23.340 20.424
Vibration 1 0.594 1.982 5.396
Vibration 2 0.608 1.937 3.178
Vibration 3 0.622 1.890 2.538
Vibration 4 0.658 1.776 1.789
Vibration 5 0.695 1.667 1.397
Vibration 6 0.745 1.527 1.066
Vibration 7 0.754 1.503 1.020
Vibration 8 0.778 1.440 0.912
Vibration 9 0.850 1.262 0.672
Q Log10(Q) Ln(Q)
Total Bot 0.714503D-43 -43.145996 -99.347327
Total V=0 0.258377D+16 15.412254 35.488026
Vib (Bot) 0.318141D-56 -56.497380 -130.090025
Vib (Bot) 1 0.554240D+01 0.743698 1.712427
Vib (Bot) 2 0.177481D+01 0.249152 0.573693
Vib (Bot) 3 0.125505D+01 0.098660 0.227173
Vib (Bot) 4 0.810083D+00 -0.091471 -0.210619
Vib (Bot) 5 0.625161D+00 -0.204008 -0.469746
Vib (Bot) 6 0.486485D+00 -0.312931 -0.720550
Vib (Bot) 7 0.468203D+00 -0.329566 -0.758853
Vib (Bot) 8 0.425927D+00 -0.370665 -0.853488
Vib (Bot) 9 0.333947D+00 -0.476323 -1.096774
Vib (V=0) 0.115046D+03 2.060870 4.745328
Vib (V=0) 1 0.606490D+01 0.782824 1.802519
Vib (V=0) 2 0.234389D+01 0.369938 0.851814
Vib (V=0) 3 0.185098D+01 0.267401 0.615714
Vib (V=0) 4 0.145196D+01 0.161956 0.372917
Vib (V=0) 5 0.130052D+01 0.114116 0.262761
Vib (V=0) 6 0.119762D+01 0.078317 0.180332
Vib (V=0) 7 0.118499D+01 0.073715 0.169736
Vib (V=0) 8 0.115682D+01 0.063266 0.145676
Vib (V=0) 9 0.110127D+01 0.041892 0.096460
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.542961D+08 7.734769 17.809963
Rotational 0.413633D+06 5.616615 12.932735
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 0.000003257 0.000000974 0.000000705
2 6 0.000024340 0.000011892 -0.000004272
3 6 0.000013873 -0.000029863 0.000005090
4 6 -0.000017901 0.000015663 -0.000001625
5 6 0.000024792 0.000017518 0.000001942
6 6 -0.000013736 -0.000033145 0.000001313
7 6 -0.000021954 0.000015308 -0.000003252
8 1 -0.000000657 -0.000000370 0.000002818
9 1 -0.000004996 0.000004256 0.000002963
10 1 -0.000003827 -0.000000727 -0.000000681
11 1 0.000004321 -0.000003336 0.000000545
12 16 -0.000012153 0.000008555 -0.000004645
13 6 0.000004715 -0.000000323 -0.000008516
14 1 -0.000001550 0.000000492 0.000002311
15 1 -0.000000502 -0.000001794 0.000000665
16 1 0.000001979 -0.000005100 0.000004637
-------------------------------------------------------------------
Cartesian Forces: Max 0.000033145 RMS 0.000011078
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000020298 RMS 0.000005280
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 --- 0.00010 0.00271 0.01601 0.01719 0.01777
Eigenvalues --- 0.02068 0.02339 0.02454 0.02568 0.02706
Eigenvalues --- 0.02842 0.05574 0.05757 0.11402 0.11653
Eigenvalues --- 0.12032 0.12185 0.12796 0.14286 0.14604
Eigenvalues --- 0.16133 0.17131 0.18067 0.19391 0.19621
Eigenvalues --- 0.21341 0.26445 0.27307 0.29243 0.32451
Eigenvalues --- 0.33563 0.34147 0.34612 0.35704 0.35955
Eigenvalues --- 0.36012 0.36142 0.41958 0.42629 0.47661
Eigenvalues --- 0.47841 0.51322
Angle between quadratic step and forces= 81.79 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00980851 RMS(Int)= 0.00010575
Iteration 2 RMS(Cart)= 0.00010942 RMS(Int)= 0.00000001
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54217 0.00000 0.00000 0.00001 0.00001 2.54218
R2 2.63430 -0.00001 0.00000 -0.00029 -0.00029 2.63400
R3 2.62698 0.00002 0.00000 0.00033 0.00033 2.62731
R4 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036
R5 2.63499 0.00002 0.00000 0.00031 0.00031 2.63530
R6 3.36989 -0.00001 0.00000 -0.00006 -0.00006 3.36983
R7 2.62602 -0.00001 0.00000 -0.00032 -0.00032 2.62570
R8 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083
R9 2.63737 0.00002 0.00000 0.00033 0.00033 2.63770
R10 2.05185 0.00000 0.00000 0.00003 0.00003 2.05187
R11 2.63691 -0.00001 0.00000 -0.00031 -0.00031 2.63660
R12 2.84408 -0.00000 0.00000 -0.00002 -0.00002 2.84406
R13 2.05199 0.00000 0.00000 -0.00002 -0.00002 2.05197
R14 2.06985 0.00000 0.00000 0.00001 0.00001 2.06986
R15 2.06471 0.00000 0.00000 0.00010 0.00010 2.06481
R16 2.06475 -0.00000 0.00000 -0.00011 -0.00011 2.06464
A1 2.09336 0.00000 0.00000 0.00001 0.00001 2.09337
A2 2.10318 0.00000 0.00000 0.00008 0.00008 2.10326
A3 2.08664 -0.00000 0.00000 -0.00009 -0.00009 2.08656
A4 2.08245 -0.00000 0.00000 -0.00001 -0.00001 2.08244
A5 2.13793 0.00001 0.00000 0.00017 0.00017 2.13810
A6 2.06279 -0.00001 0.00000 -0.00015 -0.00015 2.06264
A7 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510
A8 2.10164 0.00000 0.00000 -0.00003 -0.00003 2.10161
A9 2.08644 -0.00000 0.00000 0.00003 0.00003 2.08647
A10 2.11926 0.00000 0.00000 0.00002 0.00002 2.11928
A11 2.07727 0.00000 0.00000 0.00006 0.00006 2.07733
A12 2.08665 -0.00000 0.00000 -0.00008 -0.00008 2.08657
A13 2.05533 -0.00000 0.00000 -0.00002 -0.00002 2.05531
A14 2.11392 -0.00000 0.00000 -0.00067 -0.00067 2.11325
A15 2.11375 0.00001 0.00000 0.00069 0.00069 2.11443
A16 2.12085 0.00000 0.00000 0.00000 0.00000 2.12086
A17 2.07610 -0.00000 0.00000 -0.00009 -0.00009 2.07601
A18 2.08623 0.00000 0.00000 0.00009 0.00009 2.08632
A19 1.69105 0.00000 0.00000 0.00003 0.00003 1.69108
A20 1.93200 0.00000 0.00000 -0.00002 -0.00002 1.93198
A21 1.94202 -0.00000 0.00000 -0.00006 -0.00006 1.94195
A22 1.94202 -0.00000 0.00000 0.00009 0.00009 1.94211
A23 1.87643 -0.00000 0.00000 -0.00046 -0.00046 1.87598
A24 1.87634 -0.00000 0.00000 0.00041 0.00041 1.87674
A25 1.89242 0.00000 0.00000 0.00005 0.00005 1.89246
D1 -0.00127 0.00000 0.00000 -0.00006 -0.00006 -0.00133
D2 -3.13955 0.00000 0.00000 0.00020 0.00020 -3.13935
D3 3.13656 0.00000 0.00000 0.00001 0.00001 3.13656
D4 -0.00173 0.00000 0.00000 0.00027 0.00027 -0.00146
D5 -0.00200 0.00000 0.00000 0.00015 0.00015 -0.00185
D6 3.13804 0.00000 0.00000 0.00005 0.00005 3.13809
D7 -3.13986 -0.00000 0.00000 0.00008 0.00008 -3.13978
D8 0.00018 -0.00000 0.00000 -0.00002 -0.00002 0.00016
D9 0.00141 -0.00000 0.00000 -0.00006 -0.00006 0.00134
D10 -3.13657 -0.00000 0.00000 -0.00014 -0.00014 -3.13671
D11 3.13984 -0.00000 0.00000 -0.00032 -0.00032 3.13952
D12 0.00186 -0.00000 0.00000 -0.00039 -0.00039 0.00147
D13 -0.00154 -0.00000 0.00000 -0.00183 -0.00183 -0.00337
D14 -3.13986 -0.00000 0.00000 -0.00157 -0.00157 -3.14143
D15 0.00171 0.00000 0.00000 0.00011 0.00011 0.00182
D16 -3.13818 0.00000 0.00000 0.00003 0.00003 -3.13816
D17 3.13972 0.00000 0.00000 0.00018 0.00018 3.13990
D18 -0.00017 0.00000 0.00000 0.00010 0.00010 -0.00007
D19 -0.00482 -0.00000 0.00000 -0.00002 -0.00002 -0.00485
D20 3.11622 0.00000 0.00000 -0.00007 -0.00007 3.11615
D21 3.13506 0.00000 0.00000 0.00006 0.00006 3.13512
D22 -0.02709 0.00000 0.00000 0.00001 0.00001 -0.02707
D23 0.00497 -0.00000 0.00000 -0.00011 -0.00011 0.00486
D24 -3.13506 -0.00000 0.00000 -0.00001 -0.00001 -3.13506
D25 -3.11607 -0.00000 0.00000 -0.00004 -0.00004 -3.11611
D26 0.02709 -0.00000 0.00000 0.00006 0.00006 0.02714
D27 -1.56554 0.00000 0.00000 0.02699 0.02699 -1.53855
D28 0.51990 0.00000 0.00000 0.02636 0.02636 0.54626
D29 2.63232 0.00000 0.00000 0.02643 0.02643 2.65876
D30 1.55481 0.00000 0.00000 0.02693 0.02693 1.58174
D31 -2.64294 0.00000 0.00000 0.02630 0.02630 -2.61664
D32 -0.53051 0.00000 0.00000 0.02638 0.02638 -0.50414
Item Value Threshold Converged?
Maximum Force 0.000020 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.047156 0.001800 NO
RMS Displacement 0.009809 0.001200 NO
Predicted change in Energy=-2.098389D-07
----------------------------
! Non-Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,12) 1.3453 -DE/DX = 0.0 !
! R2 R(2,3) 1.3939 -DE/DX = 0.0 !
! R3 R(2,7) 1.3903 -DE/DX = 0.0 !
! R4 R(2,8) 1.085 -DE/DX = 0.0 !
! R5 R(3,4) 1.3945 -DE/DX = 0.0 !
! R6 R(3,12) 1.7832 -DE/DX = 0.0 !
! R7 R(4,5) 1.3895 -DE/DX = 0.0 !
! R8 R(4,9) 1.0853 -DE/DX = 0.0 !
! R9 R(5,6) 1.3958 -DE/DX = 0.0 !
! R10 R(5,10) 1.0858 -DE/DX = 0.0 !
! R11 R(6,7) 1.3952 -DE/DX = 0.0 !
! R12 R(6,13) 1.505 -DE/DX = 0.0 !
! R13 R(7,11) 1.0859 -DE/DX = 0.0 !
! R14 R(13,14) 1.0953 -DE/DX = 0.0 !
! R15 R(13,15) 1.0926 -DE/DX = 0.0 !
! R16 R(13,16) 1.0926 -DE/DX = 0.0 !
! A1 A(3,2,7) 119.9411 -DE/DX = 0.0 !
! A2 A(3,2,8) 120.5077 -DE/DX = 0.0 !
! A3 A(7,2,8) 119.5508 -DE/DX = 0.0 !
! A4 A(2,3,4) 119.315 -DE/DX = 0.0 !
! A5 A(2,3,12) 122.5041 -DE/DX = 0.0 !
! A6 A(4,3,12) 118.1806 -DE/DX = 0.0 !
! A7 A(3,4,5) 120.0404 -DE/DX = 0.0 !
! A8 A(3,4,9) 120.4135 -DE/DX = 0.0 !
! A9 A(5,4,9) 119.5457 -DE/DX = 0.0 !
! A10 A(4,5,6) 121.426 -DE/DX = 0.0 !
! A11 A(4,5,10) 119.0224 -DE/DX = 0.0 !
! A12 A(6,5,10) 119.5515 -DE/DX = 0.0 !
! A13 A(5,6,7) 117.7607 -DE/DX = 0.0 !
! A14 A(5,6,13) 121.0804 -DE/DX = 0.0 !
! A15 A(7,6,13) 121.1482 -DE/DX = 0.0 !
! A16 A(2,7,6) 121.5161 -DE/DX = 0.0 !
! A17 A(2,7,11) 118.9465 -DE/DX = 0.0 !
! A18 A(6,7,11) 119.5373 -DE/DX = 0.0 !
! A19 A(1,12,3) 96.8917 -DE/DX = 0.0 !
! A20 A(6,13,14) 110.6944 -DE/DX = 0.0 !
! A21 A(6,13,15) 111.2656 -DE/DX = 0.0 !
! A22 A(6,13,16) 111.2744 -DE/DX = 0.0 !
! A23 A(14,13,15) 107.4855 -DE/DX = 0.0 !
! A24 A(14,13,16) 107.5295 -DE/DX = 0.0 !
! A25 A(15,13,16) 108.4301 -DE/DX = 0.0 !
! D1 D(7,2,3,4) -0.0763 -DE/DX = 0.0 !
! D2 D(7,2,3,12) -179.8715 -DE/DX = 0.0 !
! D3 D(8,2,3,4) 179.7117 -DE/DX = 0.0 !
! D4 D(8,2,3,12) -0.0836 -DE/DX = 0.0 !
! D5 D(3,2,7,6) -0.1059 -DE/DX = 0.0 !
! D6 D(3,2,7,11) 179.7993 -DE/DX = 0.0 !
! D7 D(8,2,7,6) -179.8959 -DE/DX = 0.0 !
! D8 D(8,2,7,11) 0.0094 -DE/DX = 0.0 !
! D9 D(2,3,4,5) 0.0771 -DE/DX = 0.0 !
! D10 D(2,3,4,9) -179.7201 -DE/DX = 0.0 !
! D11 D(12,3,4,5) 179.8812 -DE/DX = 0.0 !
! D12 D(12,3,4,9) 0.0841 -DE/DX = 0.0 !
! D13 D(2,3,12,1) -0.1933 -DE/DX = 0.0 !
! D14 D(4,3,12,1) -179.9908 -DE/DX = 0.0 !
! D15 D(3,4,5,6) 0.1042 -DE/DX = 0.0 !
! D16 D(3,4,5,10) -179.8031 -DE/DX = 0.0 !
! D17 D(9,4,5,6) 179.9031 -DE/DX = 0.0 !
! D18 D(9,4,5,10) -0.0042 -DE/DX = 0.0 !
! D19 D(4,5,6,7) -0.2777 -DE/DX = 0.0 !
! D20 D(4,5,6,13) 178.542 -DE/DX = 0.0 !
! D21 D(10,5,6,7) 179.6292 -DE/DX = 0.0 !
! D22 D(10,5,6,13) -1.5511 -DE/DX = 0.0 !
! D23 D(5,6,7,2) 0.2787 -DE/DX = 0.0 !
! D24 D(5,6,7,11) -179.626 -DE/DX = 0.0 !
! D25 D(13,6,7,2) -178.5401 -DE/DX = 0.0 !
! D26 D(13,6,7,11) 1.5552 -DE/DX = 0.0 !
! D27 D(5,6,13,14) -88.1526 -DE/DX = 0.0 !
! D28 D(5,6,13,15) 31.2982 -DE/DX = 0.0 !
! D29 D(5,6,13,16) 152.3355 -DE/DX = 0.0 !
! D30 D(7,6,13,14) 90.627 -DE/DX = 0.0 !
! D31 D(7,6,13,15) -149.9222 -DE/DX = 0.0 !
! D32 D(7,6,13,16) -28.8848 -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 0.895286D+00 0.227559D+01 0.759055D+01
x -0.731487D+00 -0.185925D+01 -0.620180D+01
y -0.516175D+00 -0.131199D+01 -0.437632D+01
z 0.522697D-02 0.132856D-01 0.443161D-01
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 0.141059D+03 0.209027D+02 0.232574D+02
aniso 0.842909D+02 0.124906D+02 0.138977D+02
xx 0.187273D+03 0.277510D+02 0.308772D+02
yx -0.158289D+01 -0.234560D+00 -0.260984D+00
yy 0.145523D+03 0.215643D+02 0.239935D+02
zx 0.190178D+01 0.281814D+00 0.313561D+00
zy -0.411303D+00 -0.609488D-01 -0.678147D-01
zz 0.903798D+02 0.133929D+02 0.149016D+02
----------------------------------------------------------------------
1 3.20737070 -4.05290278 -3.28357967
6 1.33728646 -1.70108523 0.83607424
6 0.73153495 -0.77371565 -1.55402278
6 -0.82804604 1.34010219 -1.76055587
6 -1.75958661 2.50283238 0.40190901
6 -1.16723574 1.60467088 2.80984675
6 0.38980289 -0.51657234 2.98089220
1 2.54050502 -3.34884855 1.03886156
1 -1.32830929 2.08507434 -3.60464027
1 -2.97626837 4.14319471 0.20450661
1 0.87587524 -1.26823397 4.82735297
16 1.87004697 -2.19513483 -4.38942213
6 -2.13340835 2.91037895 5.14446578
1 -0.80638388 4.37155142 5.76755968
1 -3.94850949 3.82912584 4.79187397
1 -2.36820994 1.57848695 6.70463481
Electric dipole moment (dipole orientation):
(Debye = 10**-18 statcoulomb cm , SI units = C m)
(au) (Debye) (10**-30 SI)
Tot 0.895286D+00 0.227559D+01 0.759055D+01
x 0.000000D+00 0.000000D+00 0.000000D+00
y 0.000000D+00 0.000000D+00 0.000000D+00
z 0.895286D+00 0.227559D+01 0.759055D+01
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 0.141059D+03 0.209027D+02 0.232574D+02
aniso 0.842909D+02 0.124906D+02 0.138977D+02
xx 0.115293D+03 0.170846D+02 0.190092D+02
yx -0.337284D+02 -0.499804D+01 -0.556107D+01
yy 0.135998D+03 0.201529D+02 0.224231D+02
zx -0.131050D+02 -0.194196D+01 -0.216073D+01
zy 0.154624D+02 0.229129D+01 0.254940D+01
zz 0.171885D+03 0.254708D+02 0.283400D+02
----------------------------------------------------------------------
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ABALONE: AN EXPRESSION OF DISBELIEF.
Job cpu time: 0 days 0 hours 36 minutes 2.0 seconds.
Elapsed time: 0 days 0 hours 1 minutes 31.4 seconds.
File lengths (MBytes): RWF= 752 Int= 0 D2E= 0 Chk= 24 Scr= 16
Normal termination of Gaussian 16 at Fri Mar 8 12:26:10 2019.
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