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testTS2Afreq.out
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testTS2Afreq.out
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Entering Gaussian System, Link 0=/usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/g16
Initial command:
/usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l1.exe "/scratch/sl884/20-TS2A-freq-b3lyp-631gd-1/Gau-25518.inp" -scrdir="/scratch/sl884/20-TS2A-freq-b3lyp-631gd-1/"
Entering Link 1 = /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l1.exe PID= 25522.
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
15-Jul-2020
******************************************
%nproc=12
Will use up to 12 processors via shared memory.
%mem=12GB
%chk=20-TS2A-freq-b3lyp-631gd-1.chk
------------------------------------------------------
# int=ultrafine b3lyp/6-31g(d) freq=(hpmodes,intmodes)
------------------------------------------------------
1/10=4,18=20,30=1,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3;
4//1;
5/5=2,38=5,98=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=31,10=1,25=1/1,2,3,16;
1/10=4,18=20,30=1/3;
99//99;
--------------------------
20-TS2A-freq-b3lyp-631gd-1
--------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -1.14105 -0.82187 0.55786
C -1.41636 -0.99823 -0.88195
C -2.35245 -0.04542 -1.27917
C -2.77224 0.64943 -0.14785
C -2.39354 -0.11072 1.0866
O -0.61367 1.52486 0.39132
C -0.10117 0.38157 0.35295
C 1.19383 0.04935 -0.00902
Cl 1.83266 -1.57873 0.1013
Cl 2.39182 1.29151 -0.19659
H -0.74511 -1.66978 1.11264
H -0.86036 -1.6651 -1.52993
H -2.60374 0.20464 -2.30317
H -3.41215 1.52442 -0.1503
H -3.16909 -0.85394 1.32532
H -2.21829 0.51904 1.95829
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4765 calculate D2E/DX2 analytically !
! R2 R(1,5) 1.5343 calculate D2E/DX2 analytically !
! R3 R(1,7) 1.6036 calculate D2E/DX2 analytically !
! R4 R(1,11) 1.0879 calculate D2E/DX2 analytically !
! R5 R(2,3) 1.3935 calculate D2E/DX2 analytically !
! R6 R(2,12) 1.0834 calculate D2E/DX2 analytically !
! R7 R(3,4) 1.3924 calculate D2E/DX2 analytically !
! R8 R(3,13) 1.0836 calculate D2E/DX2 analytically !
! R9 R(4,5) 1.4984 calculate D2E/DX2 analytically !
! R10 R(4,14) 1.084 calculate D2E/DX2 analytically !
! R11 R(5,15) 1.1004 calculate D2E/DX2 analytically !
! R12 R(5,16) 1.0896 calculate D2E/DX2 analytically !
! R13 R(6,7) 1.2535 calculate D2E/DX2 analytically !
! R14 R(7,8) 1.3851 calculate D2E/DX2 analytically !
! R15 R(8,9) 1.7524 calculate D2E/DX2 analytically !
! R16 R(8,10) 1.7359 calculate D2E/DX2 analytically !
! A1 A(2,1,5) 103.8397 calculate D2E/DX2 analytically !
! A2 A(2,1,7) 94.9306 calculate D2E/DX2 analytically !
! A3 A(2,1,11) 118.1686 calculate D2E/DX2 analytically !
! A4 A(5,1,7) 103.0357 calculate D2E/DX2 analytically !
! A5 A(5,1,11) 118.857 calculate D2E/DX2 analytically !
! A6 A(7,1,11) 114.4601 calculate D2E/DX2 analytically !
! A7 A(1,2,3) 108.7572 calculate D2E/DX2 analytically !
! A8 A(1,2,12) 124.1311 calculate D2E/DX2 analytically !
! A9 A(3,2,12) 126.5213 calculate D2E/DX2 analytically !
! A10 A(2,3,4) 108.187 calculate D2E/DX2 analytically !
! A11 A(2,3,13) 125.6561 calculate D2E/DX2 analytically !
! A12 A(4,3,13) 125.6404 calculate D2E/DX2 analytically !
! A13 A(3,4,5) 109.8775 calculate D2E/DX2 analytically !
! A14 A(3,4,14) 125.3749 calculate D2E/DX2 analytically !
! A15 A(5,4,14) 124.0933 calculate D2E/DX2 analytically !
! A16 A(1,5,4) 99.0645 calculate D2E/DX2 analytically !
! A17 A(1,5,15) 109.6976 calculate D2E/DX2 analytically !
! A18 A(1,5,16) 114.3494 calculate D2E/DX2 analytically !
! A19 A(4,5,15) 110.0747 calculate D2E/DX2 analytically !
! A20 A(4,5,16) 113.9884 calculate D2E/DX2 analytically !
! A21 A(15,5,16) 109.2806 calculate D2E/DX2 analytically !
! A22 A(1,7,6) 114.5466 calculate D2E/DX2 analytically !
! A23 A(1,7,8) 117.3667 calculate D2E/DX2 analytically !
! A24 A(6,7,8) 127.5201 calculate D2E/DX2 analytically !
! A25 A(7,8,9) 123.1768 calculate D2E/DX2 analytically !
! A26 A(7,8,10) 120.1227 calculate D2E/DX2 analytically !
! A27 A(9,8,10) 114.8366 calculate D2E/DX2 analytically !
! D1 D(5,1,2,3) 23.3704 calculate D2E/DX2 analytically !
! D2 D(5,1,2,12) -164.9494 calculate D2E/DX2 analytically !
! D3 D(7,1,2,3) -81.3687 calculate D2E/DX2 analytically !
! D4 D(7,1,2,12) 90.3115 calculate D2E/DX2 analytically !
! D5 D(11,1,2,3) 157.458 calculate D2E/DX2 analytically !
! D6 D(11,1,2,12) -30.8618 calculate D2E/DX2 analytically !
! D7 D(2,1,5,4) -30.3275 calculate D2E/DX2 analytically !
! D8 D(2,1,5,15) 84.9057 calculate D2E/DX2 analytically !
! D9 D(2,1,5,16) -151.9345 calculate D2E/DX2 analytically !
! D10 D(7,1,5,4) 68.1776 calculate D2E/DX2 analytically !
! D11 D(7,1,5,15) -176.5892 calculate D2E/DX2 analytically !
! D12 D(7,1,5,16) -53.4293 calculate D2E/DX2 analytically !
! D13 D(11,1,5,4) -164.0264 calculate D2E/DX2 analytically !
! D14 D(11,1,5,15) -48.7932 calculate D2E/DX2 analytically !
! D15 D(11,1,5,16) 74.3666 calculate D2E/DX2 analytically !
! D16 D(2,1,7,6) 91.6979 calculate D2E/DX2 analytically !
! D17 D(2,1,7,8) -80.3269 calculate D2E/DX2 analytically !
! D18 D(5,1,7,6) -13.7534 calculate D2E/DX2 analytically !
! D19 D(5,1,7,8) 174.2218 calculate D2E/DX2 analytically !
! D20 D(11,1,7,6) -144.2614 calculate D2E/DX2 analytically !
! D21 D(11,1,7,8) 43.7138 calculate D2E/DX2 analytically !
! D22 D(1,2,3,4) -5.0828 calculate D2E/DX2 analytically !
! D23 D(1,2,3,13) 167.0302 calculate D2E/DX2 analytically !
! D24 D(12,2,3,4) -176.5115 calculate D2E/DX2 analytically !
! D25 D(12,2,3,13) -4.3985 calculate D2E/DX2 analytically !
! D26 D(2,3,4,5) -16.2797 calculate D2E/DX2 analytically !
! D27 D(2,3,4,14) 172.7104 calculate D2E/DX2 analytically !
! D28 D(13,3,4,5) 171.6058 calculate D2E/DX2 analytically !
! D29 D(13,3,4,14) 0.5959 calculate D2E/DX2 analytically !
! D30 D(3,4,5,1) 29.1625 calculate D2E/DX2 analytically !
! D31 D(3,4,5,15) -85.7794 calculate D2E/DX2 analytically !
! D32 D(3,4,5,16) 151.0314 calculate D2E/DX2 analytically !
! D33 D(14,4,5,1) -159.6882 calculate D2E/DX2 analytically !
! D34 D(14,4,5,15) 85.37 calculate D2E/DX2 analytically !
! D35 D(14,4,5,16) -37.8193 calculate D2E/DX2 analytically !
! D36 D(1,7,8,9) -14.2588 calculate D2E/DX2 analytically !
! D37 D(1,7,8,10) -177.9038 calculate D2E/DX2 analytically !
! D38 D(6,7,8,9) 174.8971 calculate D2E/DX2 analytically !
! D39 D(6,7,8,10) 11.2521 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.141052 -0.821869 0.557862
2 6 0 -1.416363 -0.998228 -0.881945
3 6 0 -2.352448 -0.045416 -1.279167
4 6 0 -2.772244 0.649427 -0.147853
5 6 0 -2.393543 -0.110719 1.086604
6 8 0 -0.613672 1.524860 0.391324
7 6 0 -0.101170 0.381565 0.352954
8 6 0 1.193834 0.049346 -0.009019
9 17 0 1.832655 -1.578728 0.101296
10 17 0 2.391818 1.291505 -0.196594
11 1 0 -0.745113 -1.669777 1.112642
12 1 0 -0.860359 -1.665095 -1.529933
13 1 0 -2.603741 0.204637 -2.303168
14 1 0 -3.412151 1.524419 -0.150295
15 1 0 -3.169094 -0.853936 1.325318
16 1 0 -2.218288 0.519035 1.958288
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.476463 0.000000
3 C 2.333460 1.393518 0.000000
4 C 2.307278 2.256562 1.392446 0.000000
5 C 1.534287 2.370177 2.367029 1.498373 0.000000
6 O 2.411017 2.937941 2.877438 2.390926 2.515248
7 C 1.603619 2.271241 2.813252 2.730786 2.456738
8 C 2.555790 2.944918 3.768073 4.013620 3.754369
9 Cl 3.102293 3.443815 4.666027 5.121703 4.581117
10 Cl 4.185299 4.496090 5.046522 5.204054 5.149030
11 H 1.087886 2.209057 3.307994 3.328185 2.269066
12 H 2.269076 1.083393 2.216433 3.304915 3.407786
13 H 3.373228 2.208308 1.083629 2.207173 3.410892
14 H 3.341324 3.298822 2.204927 1.084019 2.289357
15 H 2.168634 2.822215 2.846745 2.141920 1.100380
16 H 2.218029 3.318448 3.289030 2.181673 1.089558
6 7 8 9 10
6 O 0.000000
7 C 1.253497 0.000000
8 C 2.367381 1.385074 0.000000
9 Cl 3.962435 2.765097 1.752395 0.000000
10 Cl 3.071331 2.710163 1.735889 2.939326 0.000000
11 H 3.277695 2.280305 2.823654 2.770559 4.508173
12 H 3.732010 2.882785 3.077693 3.149713 4.593031
13 H 3.600507 3.653649 4.439461 5.351957 5.529425
14 H 2.850410 3.538640 4.838481 6.099247 5.808825
15 H 3.614028 3.447334 4.650969 5.200101 6.151656
16 H 2.458018 2.660486 3.966545 4.925360 5.147165
11 12 13 14 15
11 H 0.000000
12 H 2.645091 0.000000
13 H 4.316907 2.670800 0.000000
14 H 4.348677 4.311385 2.651455 0.000000
15 H 2.566420 3.760411 3.821794 2.809463 0.000000
16 H 2.770606 4.333830 4.290388 2.623400 1.785982
16
16 H 0.000000
Stoichiometry C7H6Cl2O
Framework group C1[X(C7H6Cl2O)]
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 6 0 -1.141052 0.821869 -0.557862
2 6 0 -1.416363 0.998228 0.881945
3 6 0 -2.352448 0.045416 1.279167
4 6 0 -2.772244 -0.649427 0.147853
5 6 0 -2.393543 0.110719 -1.086604
6 8 0 -0.613672 -1.524860 -0.391324
7 6 0 -0.101170 -0.381565 -0.352954
8 6 0 1.193834 -0.049346 0.009019
9 17 0 1.832655 1.578728 -0.101296
10 17 0 2.391818 -1.291505 0.196594
11 1 0 -0.745113 1.669777 -1.112642
12 1 0 -0.860359 1.665095 1.529933
13 1 0 -2.603741 -0.204637 2.303168
14 1 0 -3.412151 -1.524419 0.150295
15 1 0 -3.169094 0.853936 -1.325318
16 1 0 -2.218288 -0.519035 -1.958288
---------------------------------------------------------------------
Rotational constants (GHZ): 1.7663346 0.7132698 0.5877429
Standard basis: 6-31G(d) (6D, 7F)
There are 170 symmetry adapted cartesian basis functions of A symmetry.
There are 170 symmetry adapted basis functions of A symmetry.
170 basis functions, 352 primitive gaussians, 170 cartesian basis functions
45 alpha electrons 45 beta electrons
nuclear repulsion energy 680.3098255786 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.
One-electron integrals computed using PRISM.
NBasis= 170 RedAO= T EigKep= 1.43D-03 NBF= 170
NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170
ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
EnCoef did 2 forward-backward iterations
EnCoef did 1 forward-backward iterations
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -1265.86088181 A.U. after 19 cycles
NFock= 19 Conv=0.87D-08 -V/T= 2.0048
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 170
NBasis= 170 NAE= 45 NBE= 45 NFC= 0 NFV= 0
NROrb= 170 NOA= 45 NOB= 45 NVA= 125 NVB= 125
**** Warning!!: The smallest alpha delta epsilon is 0.94603489D-01
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.
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
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=117582726.
There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
48 vectors produced by pass 0 Test12= 1.10D-14 1.96D-09 XBig12= 5.52D+02 2.05D+01.
AX will form 48 AO Fock derivatives at one time.
48 vectors produced by pass 1 Test12= 1.10D-14 1.96D-09 XBig12= 7.93D+01 1.65D+00.
48 vectors produced by pass 2 Test12= 1.10D-14 1.96D-09 XBig12= 9.01D-01 1.64D-01.
48 vectors produced by pass 3 Test12= 1.10D-14 1.96D-09 XBig12= 1.59D-02 2.61D-02.
48 vectors produced by pass 4 Test12= 1.10D-14 1.96D-09 XBig12= 2.86D-05 7.37D-04.
39 vectors produced by pass 5 Test12= 1.10D-14 1.96D-09 XBig12= 2.94D-08 2.11D-05.
7 vectors produced by pass 6 Test12= 1.10D-14 1.96D-09 XBig12= 2.84D-11 6.30D-07.
3 vectors produced by pass 7 Test12= 1.10D-14 1.96D-09 XBig12= 2.88D-14 2.61D-08.
InvSVY: IOpt=1 It= 1 EMax= 2.31D-14
Solved reduced A of dimension 289 with 51 vectors.
Isotropic polarizability for W= 0.000000 110.15 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) (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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -101.55842-101.54788 -19.12949 -10.28114 -10.26493
Alpha occ. eigenvalues -- -10.25227 -10.24323 -10.22905 -10.21829 -10.21675
Alpha occ. eigenvalues -- -9.47446 -9.46378 -7.23856 -7.22855 -7.22847
Alpha occ. eigenvalues -- -7.22804 -7.21804 -7.21748 -1.02264 -0.89856
Alpha occ. eigenvalues -- -0.89495 -0.82481 -0.75780 -0.74418 -0.68382
Alpha occ. eigenvalues -- -0.60109 -0.56700 -0.54815 -0.52242 -0.50025
Alpha occ. eigenvalues -- -0.45147 -0.43711 -0.42926 -0.41855 -0.40668
Alpha occ. eigenvalues -- -0.39095 -0.38360 -0.37320 -0.35271 -0.33287
Alpha occ. eigenvalues -- -0.31853 -0.30182 -0.29474 -0.26676 -0.19707
Alpha virt. eigenvalues -- -0.10246 0.00577 0.01889 0.05343 0.06431
Alpha virt. eigenvalues -- 0.08938 0.12139 0.14009 0.14421 0.14840
Alpha virt. eigenvalues -- 0.15973 0.18132 0.19225 0.21838 0.25330
Alpha virt. eigenvalues -- 0.29590 0.31473 0.32661 0.34181 0.36391
Alpha virt. eigenvalues -- 0.40478 0.42471 0.43250 0.45712 0.47364
Alpha virt. eigenvalues -- 0.48618 0.49548 0.50610 0.52758 0.54036
Alpha virt. eigenvalues -- 0.54990 0.55750 0.58027 0.58369 0.59313
Alpha virt. eigenvalues -- 0.60137 0.63740 0.65300 0.66705 0.69029
Alpha virt. eigenvalues -- 0.70753 0.71399 0.76505 0.77959 0.80833
Alpha virt. eigenvalues -- 0.81266 0.81985 0.82149 0.83577 0.85501
Alpha virt. eigenvalues -- 0.86217 0.87228 0.87476 0.88425 0.90514
Alpha virt. eigenvalues -- 0.91706 0.92749 0.96561 0.99433 1.00777
Alpha virt. eigenvalues -- 1.02793 1.05433 1.08475 1.10474 1.11043
Alpha virt. eigenvalues -- 1.13221 1.17197 1.20698 1.24910 1.27160
Alpha virt. eigenvalues -- 1.30620 1.33698 1.35833 1.42202 1.44597
Alpha virt. eigenvalues -- 1.46577 1.51347 1.55620 1.63511 1.67332
Alpha virt. eigenvalues -- 1.74503 1.78033 1.79555 1.83721 1.87078
Alpha virt. eigenvalues -- 1.90393 1.90957 1.93935 1.97806 2.01516
Alpha virt. eigenvalues -- 2.04378 2.06513 2.07517 2.08817 2.10759
Alpha virt. eigenvalues -- 2.15661 2.18482 2.22550 2.26473 2.28754
Alpha virt. eigenvalues -- 2.34160 2.38968 2.43272 2.50773 2.53946
Alpha virt. eigenvalues -- 2.57749 2.58124 2.62397 2.63785 2.65475
Alpha virt. eigenvalues -- 2.79637 2.88233 2.91491 2.99305 3.04689
Alpha virt. eigenvalues -- 4.00630 4.10118 4.18053 4.29215 4.31495
Alpha virt. eigenvalues -- 4.33314 4.36199 4.47067 4.50370 4.62156
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.282552 0.412612 -0.056775 -0.054569 0.342081 -0.089118
2 C 0.412612 5.020848 0.529024 -0.052132 -0.069336 -0.029839
3 C -0.056775 0.529024 4.838265 0.543911 -0.060220 0.000036
4 C -0.054569 -0.052132 0.543911 4.958325 0.359033 0.050182
5 C 0.342081 -0.069336 -0.060220 0.359033 5.091851 -0.002320
6 O -0.089118 -0.029839 0.000036 0.050182 -0.002320 8.144968
7 C 0.247461 -0.036850 -0.019750 -0.013643 -0.044919 0.488780
8 C -0.105260 0.020274 -0.002928 0.000075 0.006724 -0.080394
9 Cl 0.004109 -0.006890 0.000621 -0.000076 0.000703 0.002191
10 Cl 0.005709 -0.000242 0.000015 -0.000065 -0.000158 0.006078
11 H 0.361114 -0.034588 0.005892 0.005201 -0.031813 0.002166
12 H -0.039813 0.363850 -0.037718 0.005517 0.005086 -0.000058
13 H 0.005323 -0.046398 0.371626 -0.045718 0.005862 0.000204
14 H 0.004654 0.006142 -0.037838 0.365746 -0.038953 -0.002191
15 H -0.031881 0.000159 -0.003386 -0.030902 0.347706 0.002059
16 H -0.030623 0.005009 0.004329 -0.029612 0.370306 0.006653
7 8 9 10 11 12
1 C 0.247461 -0.105260 0.004109 0.005709 0.361114 -0.039813
2 C -0.036850 0.020274 -0.006890 -0.000242 -0.034588 0.363850
3 C -0.019750 -0.002928 0.000621 0.000015 0.005892 -0.037718
4 C -0.013643 0.000075 -0.000076 -0.000065 0.005201 0.005517
5 C -0.044919 0.006724 0.000703 -0.000158 -0.031813 0.005086
6 O 0.488780 -0.080394 0.002191 0.006078 0.002166 -0.000058
7 C 4.646164 0.397386 -0.068082 -0.059114 -0.016511 -0.002226
8 C 0.397386 5.694120 0.200406 0.205820 -0.005138 0.000463
9 Cl -0.068082 0.200406 16.914133 -0.064727 0.004494 0.003152
10 Cl -0.059114 0.205820 -0.064727 16.865967 -0.000052 0.000064
11 H -0.016511 -0.005138 0.004494 -0.000052 0.537860 -0.002871
12 H -0.002226 0.000463 0.003152 0.000064 -0.002871 0.521166
13 H -0.000496 -0.000073 0.000010 -0.000000 -0.000090 -0.002685
14 H 0.000741 -0.000025 0.000001 0.000000 -0.000122 -0.000129
15 H 0.005777 -0.000004 -0.000033 0.000000 -0.001562 -0.000113
16 H -0.005094 0.000279 -0.000008 -0.000004 -0.000217 -0.000116
13 14 15 16
1 C 0.005323 0.004654 -0.031881 -0.030623
2 C -0.046398 0.006142 0.000159 0.005009
3 C 0.371626 -0.037838 -0.003386 0.004329
4 C -0.045718 0.365746 -0.030902 -0.029612
5 C 0.005862 -0.038953 0.347706 0.370306
6 O 0.000204 -0.002191 0.002059 0.006653
7 C -0.000496 0.000741 0.005777 -0.005094
8 C -0.000073 -0.000025 -0.000004 0.000279
9 Cl 0.000010 0.000001 -0.000033 -0.000008
10 Cl -0.000000 0.000000 0.000000 -0.000004
11 H -0.000090 -0.000122 -0.001562 -0.000217
12 H -0.002685 -0.000129 -0.000113 -0.000116
13 H 0.555433 -0.002914 -0.000146 -0.000107
14 H -0.002914 0.532786 0.001226 -0.001790
15 H -0.000146 0.001226 0.568804 -0.028513
16 H -0.000107 -0.001790 -0.028513 0.518548
Mulliken charges:
1
1 C -0.257576
2 C -0.081642
3 C -0.075105
4 C -0.061273
5 C -0.281633
6 O -0.499397
7 C 0.480376
8 C -0.331723
9 Cl 0.009996
10 Cl 0.040708
11 H 0.176236
12 H 0.186428
13 H 0.160171
14 H 0.172664
15 H 0.170810
16 H 0.190960
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.081340
2 C 0.104786
3 C 0.085066
4 C 0.111391
5 C 0.080137
6 O -0.499397
7 C 0.480376
8 C -0.331723
9 Cl 0.009996
10 Cl 0.040708
APT charges:
1
1 C 0.079442
2 C 0.207616
3 C -0.229395
4 C 0.220853
5 C 0.023572
6 O -0.509937
7 C -0.020976
8 C 0.747160
9 Cl -0.333688
10 Cl -0.388937
11 H 0.008139
12 H 0.058381
13 H 0.059748
14 H 0.028494
15 H 0.000612
16 H 0.048915
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 C 0.087581
2 C 0.265997
3 C -0.169647
4 C 0.249347
5 C 0.073099
6 O -0.509937
7 C -0.020976
8 C 0.747160
9 Cl -0.333688
10 Cl -0.388937
Electronic spatial extent (au): <R**2>= 1890.7851
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -4.4532 Y= 2.3339 Z= 0.3671 Tot= 5.0411
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -64.5000 YY= -73.0605 ZZ= -67.1500
XY= 0.3528 XZ= -0.6090 YZ= -0.6548
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 3.7369 YY= -4.8237 ZZ= 1.0868
XY= 0.3528 XZ= -0.6090 YZ= -0.6548
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -18.0097 YYY= 5.2992 ZZZ= 2.4565 XYY= 3.7209
XXY= -13.1154 XXZ= -0.5993 XZZ= -5.1353 YZZ= 0.4116
YYZ= 1.6871 XYZ= 1.8115
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1563.3022 YYYY= -555.5382 ZZZZ= -244.6765 XXXY= 32.1357
XXXZ= 9.2160 YYYX= 6.2305 YYYZ= -3.4582 ZZZX= -7.2666
ZZZY= 3.1999 XXYY= -341.8112 XXZZ= -300.6591 YYZZ= -135.1328
XXYZ= -9.1871 YYXZ= 1.6157 ZZXY= 1.8245
N-N= 6.803098255786D+02 E-N=-4.351179283604D+03 KE= 1.259823821887D+03
Exact polarizability: 168.298 0.204 91.876 -3.122 2.789 70.273
Approx polarizability: 324.133 -4.487 178.094 -13.294 19.846 115.998
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 --- -120.4938 -1.4409 0.0016 0.0029 0.0038 3.6550
Low frequencies --- 4.7911 70.8853 112.9167
****** 1 imaginary frequencies (negative Signs) ******
Diagonal vibrational polarizability:
35.5027781 17.4299899 9.6667126
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 4 5
A A A A A
Frequencies --- -120.4936 70.8852 112.9167 167.6777 246.1208
Reduced masses --- 4.9176 8.1126 5.1562 9.3967 11.3208
Force constants --- 0.0421 0.0240 0.0387 0.1557 0.4040
IR Intensities --- 6.6553 3.1735 2.8847 0.7947 3.7167
Coord Atom Element:
1 1 6 0.00547 -0.03729 -0.00992 -0.16243 -0.17138
2 1 6 0.08661 0.05562 -0.02866 -0.03686 0.01719
3 1 6 0.05994 -0.00980 -0.18046 -0.02918 -0.01513
1 2 6 -0.16655 0.14041 0.09199 -0.18144 -0.21561
2 2 6 0.07851 -0.11059 0.14234 0.01898 0.09939
3 2 6 0.05017 0.06180 -0.17483 -0.04342 -0.02595
1 3 6 -0.00182 0.22859 0.19934 -0.12232 -0.13919
2 3 6 -0.06429 -0.18989 0.13242 -0.03094 0.07336
3 3 6 -0.03137 0.07018 0.01992 0.02717 0.04995
1 4 6 0.31592 0.11445 0.18032 -0.12500 -0.06740
2 4 6 -0.22266 -0.08069 -0.05975 -0.10301 -0.05784
3 4 6 -0.10574 0.04175 0.13179 0.09408 0.08423
1 5 6 0.07306 -0.09652 -0.04583 -0.08485 -0.22609
2 5 6 0.01850 0.09321 -0.12650 -0.24316 -0.00902
3 5 6 -0.03298 0.07898 0.01764 0.01791 0.06555
1 6 8 -0.16794 0.01314 -0.04028 0.24730 -0.21693
2 6 8 0.10925 0.06075 -0.00430 0.06492 0.02847
3 6 8 0.17062 -0.30113 -0.02500 -0.02446 -0.19095
1 7 6 -0.02493 -0.02232 -0.01382 0.02353 -0.07744
2 7 6 0.10028 0.07653 0.00067 0.14687 -0.01455
3 7 6 0.06074 -0.20425 -0.10499 0.00567 -0.14563
1 8 6 0.00127 -0.05132 -0.03122 0.02602 -0.02097
2 8 6 -0.00377 0.04500 -0.01475 0.17710 -0.11145
3 8 6 -0.09334 -0.03826 -0.08192 0.06152 -0.19010
1 9 17 0.04029 0.03165 -0.06517 0.30969 0.17779
2 9 17 -0.01159 0.00639 0.01140 0.05942 -0.19285
3 9 17 -0.03657 -0.11631 0.18317 0.02970 0.06353
1 10 17 -0.04018 -0.13900 -0.05469 -0.18320 0.27149
2 10 17 -0.03299 0.00821 -0.02275 -0.04529 0.17245
3 10 17 -0.00917 0.24081 -0.03963 -0.06512 0.07530
1 11 1 -0.00395 -0.13091 -0.06905 -0.28033 -0.24081
2 11 1 0.11919 0.12998 -0.09005 -0.00443 0.03899
3 11 1 0.10438 0.03634 -0.31865 -0.07349 -0.03829
1 12 1 -0.28938 0.19179 0.10870 -0.25939 -0.27547
2 12 1 0.14196 -0.15371 0.25489 0.12578 0.19116
3 12 1 0.09254 0.06103 -0.30555 -0.08572 -0.06610
1 13 1 -0.04399 0.37535 0.31493 -0.11175 -0.13627
2 13 1 -0.13104 -0.32345 0.23229 0.04367 0.14540
3 13 1 -0.05842 0.07357 0.07254 0.04845 0.06880
1 14 1 0.51628 0.14829 0.26621 -0.09037 0.02078
2 14 1 -0.36802 -0.10531 -0.12118 -0.12912 -0.12213
3 14 1 -0.16676 0.02389 0.29076 0.16221 0.13675
1 15 1 -0.04268 -0.15687 -0.11384 -0.13809 -0.26411
2 15 1 -0.04817 0.09465 -0.18036 -0.35084 -0.00302
3 15 1 0.14992 0.28323 0.07619 -0.15214 0.20730
1 16 1 0.11494 -0.19789 -0.12446 0.02546 -0.31911
2 16 1 0.18011 0.20634 -0.17838 -0.36021 0.04036
3 16 1 -0.14006 -0.02377 0.04044 0.12517 0.01386
6 7 8 9 10
A A A A A
Frequencies --- 286.1583 314.1142 378.9665 443.7204 448.6641
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1 10 17 -0.01222 -0.00168 0.00076 0.00049 0.00036
2 10 17 0.00901 0.00155 -0.00040 -0.00028 -0.00063
3 10 17 -0.00108 0.00040 -0.00059 -0.00022 0.00005
1 11 1 0.36713 -0.38068 0.07593 0.02307 -0.03247
2 11 1 -0.18312 -0.11908 -0.14873 -0.01945 -0.04892
3 11 1 -0.13612 -0.27653 -0.21365 -0.03715 -0.20662
1 12 1 0.11067 -0.18833 -0.07855 -0.02593 0.25495
2 12 1 0.04972 -0.16625 -0.08005 -0.02589 0.16044
3 12 1 -0.28977 0.27084 -0.12365 0.01168 -0.47669
1 13 1 0.07599 -0.23768 -0.35696 -0.08267 0.07712
2 13 1 0.13857 -0.26800 -0.48131 -0.11552 0.06715
3 13 1 0.03971 -0.13299 -0.22589 -0.02613 -0.23405
1 14 1 0.05684 -0.00258 -0.06411 -0.03362 0.02866
2 14 1 0.05084 -0.00332 -0.12567 -0.04136 0.05740
3 14 1 0.11683 -0.43277 -0.05554 0.02758 -0.56010
1 15 1 0.30411 -0.16056 -0.05166 0.00045 0.01257
2 15 1 0.25982 -0.09675 -0.17808 0.25150 0.08846
3 15 1 0.00111 0.06568 -0.35644 0.63386 0.09203
1 16 1 0.29017 -0.29440 -0.35104 0.45205 0.22919
2 16 1 0.20574 -0.21463 0.10354 -0.40550 0.06483
3 16 1 -0.08078 -0.00113 -0.10035 0.34677 -0.05768
36 37 38 39 40
A A A A A
Frequencies --- 1619.5378 3037.3157 3169.4093 3180.6237 3236.8453
Reduced masses --- 10.8097 1.0712 1.0921 1.0893 1.0888
Force constants --- 16.7050 5.8224 6.4636 6.4927 6.7211
IR Intensities --- 75.4134 14.5022 3.4814 4.2919 6.0831
Coord Atom Element:
1 1 6 -0.06086 -0.00096 -0.00300 -0.03230 0.00090
2 1 6 -0.02770 -0.00065 -0.00748 -0.06549 0.00167
3 1 6 -0.00335 0.00154 0.00512 0.04424 -0.00124
1 2 6 0.09210 -0.00027 0.00031 0.00318 0.01161
2 2 6 0.06102 -0.00071 0.00008 0.00286 0.01477
3 2 6 -0.02288 0.00036 0.00028 0.00126 0.01647
1 3 6 -0.10505 0.00083 0.00010 0.00027 0.01742
2 3 6 -0.13557 0.00060 -0.00024 -0.00002 0.01653
3 3 6 -0.07211 -0.00000 0.00043 -0.00045 -0.06776
1 4 6 -0.01027 -0.00056 0.00273 -0.00013 -0.02328
2 4 6 0.06809 0.00128 0.00244 -0.00037 -0.03188
3 4 6 0.10745 -0.00011 0.00074 -0.00035 0.00190
1 5 6 0.00989 -0.05378 0.02224 0.00006 0.00060
2 5 6 -0.00057 0.04477 -0.05539 0.00592 -0.00109
3 5 6 0.00034 -0.02934 -0.06323 0.00820 -0.00239
1 6 8 -0.14549 -0.00007 0.00054 0.00006 -0.00015
2 6 8 -0.33284 -0.00028 0.00042 0.00047 -0.00001
3 6 8 -0.01566 -0.00010 0.00038 0.00006 0.00002
1 7 6 0.50327 0.00079 -0.00072 -0.00031 0.00051
2 7 6 0.54671 0.00043 -0.00103 -0.00032 -0.00000
3 7 6 0.06346 0.00032 -0.00008 -0.00002 0.00014
1 8 6 -0.28249 0.00003 0.00012 -0.00022 -0.00027
2 8 6 -0.07812 -0.00004 0.00003 -0.00043 0.00004
3 8 6 -0.02524 -0.00009 0.00006 -0.00010 -0.00011
1 9 17 0.00146 -0.00002 -0.00001 -0.00010 0.00002
2 9 17 0.00388 -0.00002 0.00001 0.00013 0.00002
3 9 17 -0.00435 -0.00000 -0.00001 -0.00007 -0.00000
1 10 17 0.00983 -0.00002 -0.00001 0.00003 0.00001
2 10 17 -0.00575 0.00000 0.00002 0.00000 -0.00002
3 10 17 -0.00172 0.00000 0.00000 0.00003 0.00000