Entering Gaussian System, Link 0=g09

Initial command:
/afs/ics.muni.cz/software/g09-D01/em64t.sse4.2/g09/l1.exe
"/scratch/fkralik/job_262336.elixir-pbs.elixir-czech.cz/Gau-3045.inp"
-scrdir="/scratch/fkralik/job_262336.elixir-pbs.elixir-czech.cz/"
Entering Link 1 = /afs/ics.muni.cz/software/g09-D01/em64t.sse4.2/g09/l1.exe PID=
3047.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,

Gaussian, Inc. All Rights Reserved.

This is part of the Gaussian(R) 09 program. It is based on

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 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.

******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
20-Jul-2021
******************************************
%NProcShared=16
Will use up to 16 processors via shared memory.
%mem=52428MB
%rwf=/scratch/fkralik/job_262336.elixir-pbs.elixir-czech.cz/,9728MB
%chk=ost1.chk
---------------------------------------------------------------
# opt freq=vcd b3lyp/6-311++g(d,p) scrf=(cpcm,solvent=methanol)
---------------------------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2101,71=1,72=3,74=-5/1,2,3;
4//1;
5/5=2,38=5,53=3/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2105,71=1,72=3,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5,53=3/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -4.54253 -0.281 -0.2342
C -3.24447 -0.58432 0.13279
C -2.31882 0.43541 0.41624
C -2.72214 1.77358 0.32389
C -4.02581 2.07406 -0.04521
C -4.95452 1.06571 -0.32864
C -5.51223 -1.40142 -0.5227
C -6.28081 1.44103 -0.70021
N -7.34594 1.77844 -0.99716
F -6.57465 -1.37516 0.31881
F -6.01372 -1.32388 -1.77935
F -4.9471 -2.6178 -0.40129
N -1.02906 0.03809 0.77925
C 0.0375 0.81275 1.13712
C 1.29742 0.0166 1.49699
O 0.04447 2.03334 1.18967
C 2.45431 0.45104 0.60122
H 1.53987 0.2744 2.53506
O 3.5939 -0.28221 1.06822
C 4.77597 -0.17529 0.40696
C 5.81741 -0.98161 0.89044
C 7.06087 -0.94368 0.28806
C 4.99122 0.67385 -0.6847
C 6.24261 0.70919 -1.28879
C 7.28562 -0.09578 -0.81244
C 8.5668 -0.05645 -1.4386
N 9.60658 -0.02588 -1.94605
H -2.93906 -1.61975 0.2043
H -2.02229 2.565 0.53907
H -4.3327 3.10959 -0.11576
H -0.84048 -0.95873 0.79614
O 1.03642 -1.37512 1.38056
H 2.61947 1.52613 0.69632
H 2.24583 0.19317 -0.44171
H 5.6303 -1.62995 1.7373
H 7.8624 -1.56794 0.66237
H 4.20377 1.30748 -1.06766
H 6.40907 1.36582 -2.1335
H 1.8533 -1.85848 1.55543

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3826 estimate D2E/DX2 !
! R2 R(1,6) 1.4115 estimate D2E/DX2 !
! R3 R(1,7) 1.5096 estimate D2E/DX2 !
! R4 R(2,3) 1.4061 estimate D2E/DX2 !
! R5 R(2,28) 1.0819 estimate D2E/DX2 !
! R6 R(3,4) 1.4007 estimate D2E/DX2 !
! R7 R(3,13) 1.3975 estimate D2E/DX2 !
! R8 R(4,5) 1.3878 estimate D2E/DX2 !
! R9 R(4,29) 1.0782 estimate D2E/DX2 !
! R10 R(5,6) 1.3999 estimate D2E/DX2 !
! R11 R(5,30) 1.0823 estimate D2E/DX2 !
! R12 R(6,8) 1.4276 estimate D2E/DX2 !
! R13 R(7,10) 1.3556 estimate D2E/DX2 !
! R14 R(7,11) 1.3552 estimate D2E/DX2 !
! R15 R(7,12) 1.3467 estimate D2E/DX2 !
! R16 R(8,9) 1.1561 estimate D2E/DX2 !
! R17 R(13,14) 1.3659 estimate D2E/DX2 !
! R18 R(13,31) 1.0146 estimate D2E/DX2 !
! R19 R(14,15) 1.5332 estimate D2E/DX2 !
! R20 R(14,16) 1.2217 estimate D2E/DX2 !
! R21 R(15,17) 1.5263 estimate D2E/DX2 !
! R22 R(15,18) 1.0967 estimate D2E/DX2 !
! R23 R(15,32) 1.4208 estimate D2E/DX2 !
! R24 R(17,19) 1.4333 estimate D2E/DX2 !
! R25 R(17,33) 1.0918 estimate D2E/DX2 !
! R26 R(17,34) 1.0944 estimate D2E/DX2 !
! R27 R(19,20) 1.3587 estimate D2E/DX2 !
! R28 R(20,21) 1.403 estimate D2E/DX2 !
! R29 R(20,23) 1.3997 estimate D2E/DX2 !
! R30 R(21,22) 1.3822 estimate D2E/DX2 !
! R31 R(21,35) 1.0828 estimate D2E/DX2 !
! R32 R(22,25) 1.4073 estimate D2E/DX2 !
! R33 R(22,36) 1.0827 estimate D2E/DX2 !
! R34 R(23,24) 1.39 estimate D2E/DX2 !
! R35 R(23,37) 1.0808 estimate D2E/DX2 !
! R36 R(24,25) 1.401 estimate D2E/DX2 !
! R37 R(24,38) 1.0828 estimate D2E/DX2 !
! R38 R(25,26) 1.4265 estimate D2E/DX2 !
! R39 R(26,27) 1.1574 estimate D2E/DX2 !
! R40 R(32,39) 0.9651 estimate D2E/DX2 !
! A1 A(2,1,6) 120.073 estimate D2E/DX2 !
! A2 A(2,1,7) 119.4046 estimate D2E/DX2 !
! A3 A(6,1,7) 120.5212 estimate D2E/DX2 !
! A4 A(1,2,3) 120.829 estimate D2E/DX2 !
! A5 A(1,2,28) 119.507 estimate D2E/DX2 !
! A6 A(3,2,28) 119.6638 estimate D2E/DX2 !
! A7 A(2,3,4) 119.3411 estimate D2E/DX2 !
! A8 A(2,3,13) 116.9841 estimate D2E/DX2 !
! A9 A(4,3,13) 123.6748 estimate D2E/DX2 !
! A10 A(3,4,5) 119.6614 estimate D2E/DX2 !
! A11 A(3,4,29) 120.0807 estimate D2E/DX2 !
! A12 A(5,4,29) 120.2578 estimate D2E/DX2 !
! A13 A(4,5,6) 121.4053 estimate D2E/DX2 !
! A14 A(4,5,30) 119.3947 estimate D2E/DX2 !
! A15 A(6,5,30) 119.2 estimate D2E/DX2 !
! A16 A(1,6,5) 118.6901 estimate D2E/DX2 !
! A17 A(1,6,8) 122.645 estimate D2E/DX2 !
! A18 A(5,6,8) 118.6648 estimate D2E/DX2 !
! A19 A(1,7,10) 111.7418 estimate D2E/DX2 !
! A20 A(1,7,11) 111.8663 estimate D2E/DX2 !
! A21 A(1,7,12) 112.5556 estimate D2E/DX2 !
! A22 A(10,7,11) 106.5289 estimate D2E/DX2 !
! A23 A(10,7,12) 106.883 estimate D2E/DX2 !
! A24 A(11,7,12) 106.8904 estimate D2E/DX2 !
! A25 A(3,13,14) 128.8613 estimate D2E/DX2 !
! A26 A(3,13,31) 117.075 estimate D2E/DX2 !
! A27 A(14,13,31) 114.0596 estimate D2E/DX2 !
! A28 A(13,14,15) 114.1203 estimate D2E/DX2 !
! A29 A(13,14,16) 125.6148 estimate D2E/DX2 !
! A30 A(15,14,16) 120.2642 estimate D2E/DX2 !
! A31 A(14,15,17) 109.7129 estimate D2E/DX2 !
! A32 A(14,15,18) 106.3654 estimate D2E/DX2 !
! A33 A(14,15,32) 109.7828 estimate D2E/DX2 !
! A34 A(17,15,18) 108.7258 estimate D2E/DX2 !
! A35 A(17,15,32) 111.7135 estimate D2E/DX2 !
! A36 A(18,15,32) 110.3916 estimate D2E/DX2 !
! A37 A(15,17,19) 105.4147 estimate D2E/DX2 !
! A38 A(15,17,33) 110.1092 estimate D2E/DX2 !
! A39 A(15,17,34) 110.3557 estimate D2E/DX2 !
! A40 A(19,17,33) 110.7978 estimate D2E/DX2 !
! A41 A(19,17,34) 109.963 estimate D2E/DX2 !
! A42 A(33,17,34) 110.111 estimate D2E/DX2 !
! A43 A(17,19,20) 119.5304 estimate D2E/DX2 !
! A44 A(19,20,21) 115.6483 estimate D2E/DX2 !
! A45 A(19,20,23) 124.1344 estimate D2E/DX2 !
! A46 A(21,20,23) 120.2165 estimate D2E/DX2 !
! A47 A(20,21,22) 120.1199 estimate D2E/DX2 !
! A48 A(20,21,35) 119.035 estimate D2E/DX2 !
! A49 A(22,21,35) 120.8451 estimate D2E/DX2 !
! A50 A(21,22,25) 120.0664 estimate D2E/DX2 !
! A51 A(21,22,36) 119.9664 estimate D2E/DX2 !
! A52 A(25,22,36) 119.9671 estimate D2E/DX2 !
! A53 A(20,23,24) 119.5267 estimate D2E/DX2 !
! A54 A(20,23,37) 121.3292 estimate D2E/DX2 !
! A55 A(24,23,37) 119.1438 estimate D2E/DX2 !
! A56 A(23,24,25) 120.5213 estimate D2E/DX2 !
! A57 A(23,24,38) 119.5288 estimate D2E/DX2 !
! A58 A(25,24,38) 119.9498 estimate D2E/DX2 !
! A59 A(22,25,24) 119.5487 estimate D2E/DX2 !
! A60 A(22,25,26) 120.2168 estimate D2E/DX2 !
! A61 A(24,25,26) 120.2344 estimate D2E/DX2 !
! A62 A(15,32,39) 108.6779 estimate D2E/DX2 !
! A63 L(6,8,9,10,-1) 181.582 estimate D2E/DX2 !
! A64 L(25,26,27,36,-1) 179.9313 estimate D2E/DX2 !
! A65 L(6,8,9,10,-2) 179.2814 estimate D2E/DX2 !
! A66 L(25,26,27,36,-2) 179.9671 estimate D2E/DX2 !
! D1 D(6,1,2,3) -0.0013 estimate D2E/DX2 !
! D2 D(6,1,2,28) 179.8741 estimate D2E/DX2 !
! D3 D(7,1,2,3) -179.6083 estimate D2E/DX2 !
! D4 D(7,1,2,28) 0.2672 estimate D2E/DX2 !
! D5 D(2,1,6,5) 0.0326 estimate D2E/DX2 !
! D6 D(2,1,6,8) -179.8973 estimate D2E/DX2 !
! D7 D(7,1,6,5) 179.635 estimate D2E/DX2 !
! D8 D(7,1,6,8) -0.2949 estimate D2E/DX2 !
! D9 D(2,1,7,10) 119.0901 estimate D2E/DX2 !
! D10 D(2,1,7,11) -121.5645 estimate D2E/DX2 !
! D11 D(2,1,7,12) -1.1879 estimate D2E/DX2 !
! D12 D(6,1,7,10) -60.515 estimate D2E/DX2 !
! D13 D(6,1,7,11) 58.8304 estimate D2E/DX2 !
! D14 D(6,1,7,12) 179.207 estimate D2E/DX2 !
! D15 D(1,2,3,4) -0.0095 estimate D2E/DX2 !
! D16 D(1,2,3,13) 179.9972 estimate D2E/DX2 !
! D17 D(28,2,3,4) -179.8848 estimate D2E/DX2 !
! D18 D(28,2,3,13) 0.1219 estimate D2E/DX2 !
! D19 D(2,3,4,5) -0.0114 estimate D2E/DX2 !
! D20 D(2,3,4,29) 179.9694 estimate D2E/DX2 !
! D21 D(13,3,4,5) 179.9814 estimate D2E/DX2 !
! D22 D(13,3,4,29) -0.0378 estimate D2E/DX2 !
! D23 D(2,3,13,14) -178.0166 estimate D2E/DX2 !
! D24 D(2,3,13,31) 1.2008 estimate D2E/DX2 !
! D25 D(4,3,13,14) 1.9904 estimate D2E/DX2 !
! D26 D(4,3,13,31) -178.7921 estimate D2E/DX2 !
! D27 D(3,4,5,6) 0.0439 estimate D2E/DX2 !
! D28 D(3,4,5,30) -179.9658 estimate D2E/DX2 !
! D29 D(29,4,5,6) -179.9369 estimate D2E/DX2 !
! D30 D(29,4,5,30) 0.0534 estimate D2E/DX2 !
! D31 D(4,5,6,1) -0.0542 estimate D2E/DX2 !
! D32 D(4,5,6,8) 179.8785 estimate D2E/DX2 !
! D33 D(30,5,6,1) 179.9555 estimate D2E/DX2 !
! D34 D(30,5,6,8) -0.1118 estimate D2E/DX2 !
! D35 D(3,13,14,15) 178.9578 estimate D2E/DX2 !
! D36 D(3,13,14,16) -0.7365 estimate D2E/DX2 !
! D37 D(31,13,14,15) -0.2792 estimate D2E/DX2 !
! D38 D(31,13,14,16) -179.9734 estimate D2E/DX2 !
! D39 D(13,14,15,17) 122.5023 estimate D2E/DX2 !
! D40 D(13,14,15,18) -120.0689 estimate D2E/DX2 !
! D41 D(13,14,15,32) -0.6265 estimate D2E/DX2 !
! D42 D(16,14,15,17) -57.7855 estimate D2E/DX2 !
! D43 D(16,14,15,18) 59.6433 estimate D2E/DX2 !
! D44 D(16,14,15,32) 179.0858 estimate D2E/DX2 !
! D45 D(14,15,17,19) 176.469 estimate D2E/DX2 !
! D46 D(14,15,17,33) 56.9191 estimate D2E/DX2 !
! D47 D(14,15,17,34) -64.8429 estimate D2E/DX2 !
! D48 D(18,15,17,19) 60.5251 estimate D2E/DX2 !
! D49 D(18,15,17,33) -59.0248 estimate D2E/DX2 !
! D50 D(18,15,17,34) 179.2132 estimate D2E/DX2 !
! D51 D(32,15,17,19) -61.5479 estimate D2E/DX2 !
! D52 D(32,15,17,33) 178.9022 estimate D2E/DX2 !
! D53 D(32,15,17,34) 57.1402 estimate D2E/DX2 !
! D54 D(14,15,32,39) 176.44 estimate D2E/DX2 !
! D55 D(17,15,32,39) 54.4971 estimate D2E/DX2 !
! D56 D(18,15,32,39) -66.6135 estimate D2E/DX2 !
! D57 D(15,17,19,20) 175.749 estimate D2E/DX2 !
! D58 D(33,17,19,20) -65.1584 estimate D2E/DX2 !
! D59 D(34,17,19,20) 56.7988 estimate D2E/DX2 !
! D60 D(17,19,20,21) -176.7421 estimate D2E/DX2 !
! D61 D(17,19,20,23) 3.5935 estimate D2E/DX2 !
! D62 D(19,20,21,22) -179.8525 estimate D2E/DX2 !
! D63 D(19,20,21,35) 0.1991 estimate D2E/DX2 !
! D64 D(23,20,21,22) -0.1739 estimate D2E/DX2 !
! D65 D(23,20,21,35) 179.8777 estimate D2E/DX2 !
! D66 D(19,20,23,24) 179.8581 estimate D2E/DX2 !
! D67 D(19,20,23,37) 0.0644 estimate D2E/DX2 !
! D68 D(21,20,23,24) 0.2081 estimate D2E/DX2 !
! D69 D(21,20,23,37) -179.5856 estimate D2E/DX2 !
! D70 D(20,21,22,25) -0.0039 estimate D2E/DX2 !
! D71 D(20,21,22,36) -179.9187 estimate D2E/DX2 !
! D72 D(35,21,22,25) 179.9436 estimate D2E/DX2 !
! D73 D(35,21,22,36) 0.0288 estimate D2E/DX2 !
! D74 D(21,22,25,24) 0.145 estimate D2E/DX2 !
! D75 D(21,22,25,26) -179.8496 estimate D2E/DX2 !
! D76 D(36,22,25,24) -179.9401 estimate D2E/DX2 !
! D77 D(36,22,25,26) 0.0653 estimate D2E/DX2 !
! D78 D(20,23,24,25) -0.0658 estimate D2E/DX2 !
! D79 D(20,23,24,38) 179.9796 estimate D2E/DX2 !
! D80 D(37,23,24,25) 179.7324 estimate D2E/DX2 !
! D81 D(37,23,24,38) -0.2221 estimate D2E/DX2 !
! D82 D(23,24,25,22) -0.11 estimate D2E/DX2 !
! D83 D(23,24,25,26) 179.8846 estimate D2E/DX2 !
! D84 D(38,24,25,22) 179.8443 estimate D2E/DX2 !
! D85 D(38,24,25,26) -0.1611 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 201 maximum allowed number of steps= 234.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -4.542532 -0.281001 -0.234199
2 6 0 -3.244474 -0.584317 0.132785
3 6 0 -2.318815 0.435405 0.416238
4 6 0 -2.722141 1.773575 0.323891
5 6 0 -4.025814 2.074060 -0.045209
6 6 0 -4.954524 1.065715 -0.328640
7 6 0 -5.512229 -1.401419 -0.522700
8 6 0 -6.280810 1.441033 -0.700211
9 7 0 -7.345938 1.778438 -0.997161
10 9 0 -6.574647 -1.375155 0.318811
11 9 0 -6.013717 -1.323884 -1.779351
12 9 0 -4.947103 -2.617796 -0.401294
13 7 0 -1.029064 0.038090 0.779249
14 6 0 0.037495 0.812754 1.137118
15 6 0 1.297424 0.016603 1.496993
16 8 0 0.044470 2.033344 1.189670
17 6 0 2.454306 0.451042 0.601218
18 1 0 1.539872 0.274401 2.535062
19 8 0 3.593900 -0.282214 1.068224
20 6 0 4.775974 -0.175287 0.406955
21 6 0 5.817408 -0.981608 0.890441
22 6 0 7.060867 -0.943678 0.288057
23 6 0 4.991222 0.673849 -0.684696
24 6 0 6.242615 0.709190 -1.288793
25 6 0 7.285621 -0.095775 -0.812444
26 6 0 8.566796 -0.056450 -1.438597
27 7 0 9.606578 -0.025880 -1.946048
28 1 0 -2.939057 -1.619749 0.204295
29 1 0 -2.022293 2.565002 0.539073
30 1 0 -4.332698 3.109591 -0.115755
31 1 0 -0.840479 -0.958732 0.796140
32 8 0 1.036423 -1.375117 1.380556
33 1 0 2.619472 1.526126 0.696319
34 1 0 2.245832 0.193169 -0.441708
35 1 0 5.630301 -1.629953 1.737301
36 1 0 7.862395 -1.567943 0.662374
37 1 0 4.203769 1.307480 -1.067657
38 1 0 6.409074 1.365819 -2.133498
39 1 0 1.853298 -1.858477 1.555428
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.382618 0.000000
3 C 2.425123 1.406067 0.000000
4 C 2.801173 2.422604 1.400678 0.000000
5 C 2.418476 2.776534 2.410803 1.387836 0.000000
6 C 1.411489 2.420700 2.810533 2.431131 1.399855
7 C 1.509597 2.498005 3.801765 4.310672 3.810037
 8 C 2.490819 3.743696 4.237352 3.717996 2.432028
9 N 3.561248 4.866353 5.391976 4.808815 3.466530
10 F 2.373286 3.427839 4.625984 4.975573 4.304201
11 F 2.374760 3.445567 4.644137 4.985213 4.301747
12 F 2.377438 2.705406 4.110753 4.975991 4.794693
13 N 3.670607 2.390261 1.397531 2.466935 3.715564
14 C 4.904432 3.705646 2.492841 3.033168 4.415798
15 C 6.098416 4.780273 3.797448 4.540927 5.911715
16 O 5.331433 4.334317 2.955795 2.910531 4.253680
17 C 7.084458 5.810980 4.776730 5.349917 6.711483
18 H 6.706185 5.422020 4.405088 5.030065 6.393233
19 O 8.240014 6.908666 5.991683 6.683762 8.053062
20 C 9.341135 8.035550 7.121030 7.747689 9.095905
21 C 10.444330 9.102175 8.272298 8.990879 10.348989
22 C 11.634035 10.312774 9.481389 10.153423 11.494882
23 C 9.592036 8.371257 7.396320 7.856374 9.147485
24 C 10.881730 9.679819 8.733852 9.170633 10.433121
25 C 11.843727 10.583715 9.697268 10.244073 11.543197
26 C 13.166453 11.927027 11.053455 11.571320 12.847351
27 N 14.254572 13.030078 12.165861 12.664437 13.923543
28 H 2.134398 1.081902 2.157146 3.402353 3.858435
29 H 3.879341 3.402500 2.153647 1.078168 2.143946
30 H 3.399143 3.858881 3.389692 2.138252 1.082349
31 H 3.902065 2.521789 2.067225 3.350996 4.477952
32 O 5.910098 4.528617 3.932623 5.015736 6.289346
33 H 7.444855 6.257588 5.065056 5.360295 6.708943
34 H 6.808067 5.574763 4.650887 5.269211 6.559612
35 H 10.449546 9.079067 8.318615 9.129349 10.494647
36 H 12.503691 11.162908 10.379356 11.104626 12.453689
37 H 8.928365 7.777936 6.745855 7.079681 8.328210
38 H 11.236415 10.105942 9.140179 9.464888 10.665338
39 H 6.826261 5.443774 4.895526 5.970187 7.251954
6 7 8 9 10
6 C 0.000000
7 C 2.536818 0.000000
8 C 1.427572 2.949875 0.000000
9 N 2.583361 3.701229 1.156079 0.000000
10 F 3.000306 1.355567 3.009263 3.503116 0.000000
11 F 2.989421 1.355239 2.980042 3.465694 2.172454
12 F 3.684235 1.346729 4.282782 5.043445 2.170624
13 N 4.206265 4.885287 5.633639 6.788766 5.741320
14 C 5.208905 6.201370 6.609954 7.746146 7.012631
15 C 6.597001 7.243019 8.017876 9.166928 8.080508
16 O 5.313333 6.753274 6.628095 7.711377 7.495930
17 C 7.492211 8.255936 8.886847 10.018063 9.216113
18 H 7.141719 7.867046 8.543482 9.679687 8.571944
19 O 8.766054 9.311565 10.178745 11.322198 10.254535
20 C 9.836858 10.402633 11.229015 12.358371 11.414204
21 C 11.032326 11.425143 12.440508 13.581405 12.411473
22 C 12.197852 12.607521 13.589108 14.717939 13.642374
23 C 9.959829 10.707729 11.298120 12.390451 11.788756
24 C 11.243884 11.967369 12.558591 13.633676 13.084766
25 C 12.304644 12.867541 13.653660 14.752265 13.965084
26 C 13.613132 14.172747 14.941187 16.024256 15.300025
27 N 14.691265 15.247831 16.003532 17.074652 16.394578
28 H 3.399683 2.682798 4.621021 5.693134 3.645608
29 H 3.405696 5.388832 4.575380 5.596418 6.024722
30 H 2.146955 4.680396 2.630744 3.410053 5.032706
31 H 4.721110 4.874480 6.131488 7.282103 5.769050
32 O 6.691073 6.819671 8.111855 9.266198 7.684770
33 H 7.656888 8.728178 9.009581 10.111426 9.648408
34 H 7.253913 7.920655 8.621346 9.737744 8.991044
35 H 11.116351 11.371711 12.539816 13.692231 12.289743
36 H 13.122183 13.428056 14.523802 15.660323 14.442416
37 H 9.191242 10.101274 10.491866 11.559520 11.193439
38 H 11.509949 12.343814 12.770792 13.808036 13.494583
39 H 7.645067 7.666714 9.063023 10.216105 8.531886
11 12 13 14 15
11 F 0.000000
12 F 2.170464 0.000000
13 N 5.766123 4.878365 0.000000
14 C 7.048984 6.243525 1.365915 0.000000
15 C 8.123061 7.038300 2.434782 1.533228 0.000000
16 O 7.535761 7.005717 2.302598 1.221741 2.394073
17 C 8.973566 8.074878 3.512277 2.501799 1.526278
18 H 8.844511 7.685560 3.120602 2.121605 1.096735
19 O 10.074724 8.975698 4.643048 3.721790 2.355194
20 C 11.068724 10.057701 5.820876 4.895155 3.650386
21 C 12.133444 10.964506 6.922884 6.057060 4.668467
22 C 13.242488 12.143691 8.164075 7.289287 5.966652
23 C 11.238233 10.473087 6.228256 5.279935 4.340033
24 C 12.433492 11.707531 7.589762 6.663279 5.717971
25 C 13.390876 12.496766 8.466723 7.560526 6.419083
26 C 14.639462 13.793548 9.849280 8.952028 7.840076
27 N 15.675019 14.863173 10.979445 10.088437 8.994352
28 H 3.670957 2.322732 2.593661 3.955640 4.721916
29 H 6.035726 6.024965 2.725706 2.769613 4.293305
30 H 5.024846 5.767321 4.598820 5.093500 6.623126
31 H 5.790413 4.588104 1.014645 2.006307 2.452163
32 O 7.726067 6.365675 2.573900 2.417416 1.420762
33 H 9.422497 8.696545 3.941186 2.714739 2.160451
34 H 8.503581 7.722789 3.498532 2.784480 2.165460
35 H 12.167320 10.836554 6.931621 6.132415 4.641413
36 H 14.091418 12.896388 9.036097 8.192811 6.804867
37 H 10.574857 9.979493 5.692535 4.739581 4.085417
38 H 12.715568 12.158638 8.097707 7.183302 6.413253
39 H 8.561336 7.116936 3.536585 3.256931 1.956613
16 17 18 19 20
16 O 0.000000
17 C 2.942323 0.000000
18 H 2.672113 2.146426 0.000000
19 O 4.239695 1.433329 2.584660 0.000000
20 C 5.279945 2.412503 3.899156 1.358679 0.000000
21 C 6.519685 3.666959 4.751805 2.337680 1.403031
22 C 7.674985 4.823248 6.083924 3.614700 2.413565
23 C 5.461852 2.852921 4.736900 2.437067 1.399666
24 C 6.805378 4.241470 6.076734 3.681590 2.410165
25 C 7.808705 5.063502 6.660064 4.147346 2.791341
26 C 9.159971 6.463817 8.079424 5.573582 4.217880
27 N 10.271662 7.607300 9.232674 6.730813 5.375284
28 H 4.818453 5.790862 5.392688 6.724203 7.851703
29 H 2.231019 4.951023 4.681863 6.318882 7.330967
30 H 4.692765 7.324299 7.039333 8.702707 9.696987
31 H 3.144920 3.589020 3.195393 4.493932 5.684171
32 O 3.554999 2.439798 2.075393 2.798692 4.046200
33 H 2.670450 1.091847 2.472514 2.087562 2.762071
34 H 3.300550 1.094374 3.060415 2.079224 2.693995
35 H 6.702324 3.963353 4.581986 2.531994 2.148429
 36 H 8.623645 5.772995 6.846568 4.476367 3.395692
37 H 4.787711 2.565005 4.598172 2.731493 2.168063
38 H 7.210910 4.894454 6.833431 4.570803 3.390564
39 H 4.307193 2.570137 2.367929 2.398264 3.562886
21 22 23 24 25
21 C 0.000000
22 C 1.382207 0.000000
23 C 2.429851 2.801084 0.000000
24 C 2.790817 2.426513 1.390024 0.000000
25 C 2.416644 1.407322 2.423408 1.400978 0.000000
26 C 3.720144 2.456894 3.726450 2.451625 1.426542
27 N 4.828757 3.509163 4.835508 3.505504 2.583948
28 H 8.806458 10.023102 8.303025 9.589388 10.387507
29 H 8.611783 9.740515 7.366374 8.665670 9.774640
30 H 10.989768 12.099809 9.653601 10.907575 12.072493
31 H 6.658594 7.917679 6.234335 7.569619 8.328610
32 O 4.822124 6.137884 4.909579 6.210813 6.745253
33 H 4.068563 5.098294 2.873809 4.211320 5.165257
34 H 3.988844 5.000954 2.797725 4.118022 5.061660
35 H 1.082835 2.148907 3.403233 3.873469 3.405141
36 H 2.139574 1.082713 3.883795 3.408236 2.162183
37 H 3.417295 3.881840 1.080847 2.136292 3.395890
38 H 3.873589 3.409185 2.141998 1.082773 2.156334
39 H 4.114034 5.437082 4.612743 5.826544 6.182562
26 27 28 29 30
26 C 0.000000
27 N 1.157406 0.000000
28 H 11.727218 12.827991 0.000000
29 H 11.086568 12.170421 4.297054 0.000000
30 H 13.348059 14.404325 4.940782 2.462387 0.000000
31 H 9.711075 10.841163 2.278432 3.725516 5.438603
32 O 8.148191 9.291625 4.153056 5.058495 7.153951
33 H 6.514068 7.629579 6.405924 4.759199 7.176315
34 H 6.403958 7.516090 5.530557 4.980403 7.203389
35 H 4.602743 5.652512 8.705407 8.808836 11.187423
36 H 2.682326 3.496283 10.811285 10.714639 13.084537
37 H 4.586274 5.633806 7.823458 6.551854 8.776388
38 H 2.676098 3.492277 10.087936 8.925728 11.067868
39 H 7.568523 8.702419 4.984899 5.968279 8.108088
31 32 33 34 35
31 H 0.000000
32 O 2.009398 0.000000
33 H 4.260956 3.375120 0.000000
34 H 3.519156 2.691252 1.792062 0.000000
35 H 6.573227 4.614751 4.484369 4.418878 0.000000
36 H 8.725196 6.866357 6.087911 5.988847 2.478216
37 H 5.835571 4.818937 2.381053 2.338166 4.304799
38 H 8.157349 6.980450 4.732298 4.644335 4.956231
39 H 2.939812 0.965143 3.575000 2.889963 3.788278
36 37 38 39
36 H 0.000000
37 H 4.964535 0.000000
38 H 4.305346 2.450059 0.000000
39 H 6.082039 4.735881 6.690243 0.000000
Stoichiometry C18H12F3N3O3
Framework group C1[X(C18H12F3N3O3)]
Deg. of freedom 111
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 4.542532 -0.281001 0.234199
2 6 0 3.244474 -0.584317 -0.132785
3 6 0 2.318815 0.435405 -0.416238
4 6 0 2.722141 1.773575 -0.323891
5 6 0 4.025814 2.074060 0.045209
6 6 0 4.954524 1.065715 0.328640
7 6 0 5.512229 -1.401419 0.522700
8 6 0 6.280810 1.441033 0.700211
9 7 0 7.345938 1.778438 0.997161
10 9 0 6.574647 -1.375155 -0.318811
11 9 0 6.013717 -1.323884 1.779351
12 9 0 4.947103 -2.617796 0.401294
13 7 0 1.029064 0.038090 -0.779249
14 6 0 -0.037495 0.812754 -1.137118
15 6 0 -1.297424 0.016603 -1.496993
16 8 0 -0.044470 2.033344 -1.189670
17 6 0 -2.454306 0.451042 -0.601218
18 1 0 -1.539872 0.274401 -2.535062
19 8 0 -3.593900 -0.282214 -1.068224
20 6 0 -4.775974 -0.175287 -0.406955
21 6 0 -5.817408 -0.981608 -0.890441
22 6 0 -7.060867 -0.943678 -0.288057
23 6 0 -4.991222 0.673849 0.684696
24 6 0 -6.242615 0.709190 1.288793
25 6 0 -7.285621 -0.095775 0.812444
26 6 0 -8.566796 -0.056450 1.438597
27 7 0 -9.606578 -0.025880 1.946048
28 1 0 2.939057 -1.619749 -0.204295
29 1 0 2.022293 2.565002 -0.539073
30 1 0 4.332698 3.109591 0.115755
31 1 0 0.840479 -0.958732 -0.796140
32 8 0 -1.036423 -1.375117 -1.380556
33 1 0 -2.619472 1.526126 -0.696319
34 1 0 -2.245832 0.193169 0.441708
35 1 0 -5.630301 -1.629953 -1.737301
36 1 0 -7.862395 -1.567943 -0.662374
37 1 0 -4.203769 1.307480 1.067657
38 1 0 -6.409074 1.365819 2.133498
39 1 0 -1.853298 -1.858477 -1.555428
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5359586 0.0489133 0.0479093
Standard basis: 6-311++G(d,p) (5D, 7F)
There are 705 symmetry adapted cartesian basis functions of A symmetry.
There are 678 symmetry adapted basis functions of A symmetry.
678 basis functions, 1080 primitive gaussians, 705 cartesian basis functions
96 alpha electrons 96 beta electrons
nuclear repulsion energy 2179.9328185632 Hartrees.
NAtoms= 39 NActive= 39 NUniq= 39 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.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
 =================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 39.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709
------------------------------------------------------------------------------
One-electron integrals computed using PRISM.
NBasis= 678 RedAO= T EigKep= 1.02D-06 NBF= 678
NBsUse= 674 1.00D-06 EigRej= 8.72D-07 NBFU= 674
ExpMin= 3.60D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+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.
Inv3: Mode=1 IEnd= 33007467.
Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3309.
Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1582 417.
Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3309.
Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3275 3225.
Error on total polarization charges = 0.01970
SCF Done: E(RB3LYP) = -1383.00243099 A.U. after 16 cycles
NFock= 16 Conv=0.24D-08 -V/T= 2.0037

**********************************************************************

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) (A) (A) (A)
 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(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) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (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 -- -24.73567 -24.73129 -24.73110 -19.18440 -19.15752
Alpha occ. eigenvalues -- -19.12769 -14.38331 -14.33621 -14.32644 -10.45431
Alpha occ. eigenvalues -- -10.31159 -10.26776 -10.26558 -10.26166 -10.25128
Alpha occ. eigenvalues -- -10.24588 -10.24299 -10.23709 -10.22849 -10.22506
Alpha occ. eigenvalues -- -10.22006 -10.21970 -10.21038 -10.20889 -10.20738
Alpha occ. eigenvalues -- -10.19896 -10.19657 -1.34000 -1.25314 -1.24841
Alpha occ. eigenvalues -- -1.10265 -1.08301 -1.05818 -0.97968 -0.93935
Alpha occ. eigenvalues -- -0.92906 -0.90488 -0.88813 -0.82301 -0.81432
Alpha occ. eigenvalues -- -0.80656 -0.78189 -0.77265 -0.73867 -0.71667
Alpha occ. eigenvalues -- -0.67884 -0.66865 -0.65100 -0.63726 -0.62443
Alpha occ. eigenvalues -- -0.62022 -0.61761 -0.59719 -0.58217 -0.57546
Alpha occ. eigenvalues -- -0.56442 -0.54994 -0.54484 -0.52270 -0.51084
Alpha occ. eigenvalues -- -0.49810 -0.49655 -0.49265 -0.49122 -0.47969
Alpha occ. eigenvalues -- -0.47677 -0.46885 -0.46105 -0.45613 -0.45211
Alpha occ. eigenvalues -- -0.44991 -0.44278 -0.43868 -0.43574 -0.42940
Alpha occ. eigenvalues -- -0.42471 -0.42200 -0.41739 -0.40453 -0.39819
Alpha occ. eigenvalues -- -0.39452 -0.39183 -0.38634 -0.38488 -0.37962
Alpha occ. eigenvalues -- -0.36592 -0.36128 -0.35165 -0.34102 -0.33886
Alpha occ. eigenvalues -- -0.31391 -0.30207 -0.29414 -0.28624 -0.26239
Alpha occ. eigenvalues -- -0.25390
Alpha virt. eigenvalues -- -0.08550 -0.05821 -0.05675 -0.03925 -0.01514
Alpha virt. eigenvalues -- -0.00943 -0.00416 -0.00057 0.00278 0.00785
Alpha virt. eigenvalues -- 0.01069 0.01303 0.01816 0.02178 0.02401
Alpha virt. eigenvalues -- 0.03322 0.03392 0.03835 0.03959 0.04218
Alpha virt. eigenvalues -- 0.04639 0.05338 0.05453 0.05632 0.05710
Alpha virt. eigenvalues -- 0.06031 0.06376 0.06920 0.07198 0.07385
Alpha virt. eigenvalues -- 0.07447 0.07721 0.08539 0.09114 0.09168
Alpha virt. eigenvalues -- 0.09579 0.09861 0.09971 0.10374 0.10528
Alpha virt. eigenvalues -- 0.10585 0.10768 0.11091 0.11387 0.11705
Alpha virt. eigenvalues -- 0.11773 0.11800 0.12225 0.12547 0.12660
Alpha virt. eigenvalues -- 0.13022 0.13175 0.13404 0.13520 0.13786
Alpha virt. eigenvalues -- 0.13953 0.14281 0.14450 0.14677 0.14901
Alpha virt. eigenvalues -- 0.15087 0.15439 0.15746 0.15991 0.16224
Alpha virt. eigenvalues -- 0.16609 0.16874 0.16969 0.17537 0.17761
Alpha virt. eigenvalues -- 0.18115 0.18233 0.18358 0.18904 0.19076
Alpha virt. eigenvalues -- 0.19303 0.19588 0.19775 0.20209 0.20630
Alpha virt. eigenvalues -- 0.21114 0.21231 0.21594 0.21808 0.21916
Alpha virt. eigenvalues -- 0.22103 0.22416 0.22555 0.22974 0.23126
Alpha virt. eigenvalues -- 0.23651 0.23936 0.23950 0.24124 0.24412
Alpha virt. eigenvalues -- 0.24691 0.24818 0.25406 0.25559 0.25714
Alpha virt. eigenvalues -- 0.25830 0.25992 0.26336 0.26736 0.27024
Alpha virt. eigenvalues -- 0.27338 0.27484 0.27897 0.28212 0.28485
Alpha virt. eigenvalues -- 0.28745 0.29044 0.29272 0.29669 0.29946
Alpha virt. eigenvalues -- 0.30067 0.30266 0.30501 0.30574 0.30915
Alpha virt. eigenvalues -- 0.31281 0.31589 0.31828 0.32164 0.32545
Alpha virt. eigenvalues -- 0.32838 0.33081 0.33400 0.33893 0.34263
Alpha virt. eigenvalues -- 0.34605 0.34817 0.35087 0.35340 0.36144
Alpha virt. eigenvalues -- 0.36262 0.36655 0.36917 0.37336 0.37688
Alpha virt. eigenvalues -- 0.37884 0.38183 0.38511 0.38874 0.39696
Alpha virt. eigenvalues -- 0.39951 0.40208 0.41221 0.41283 0.41822
Alpha virt. eigenvalues -- 0.42547 0.43469 0.44246 0.45545 0.45638
Alpha virt. eigenvalues -- 0.46357 0.46666 0.48826 0.49407 0.49730
Alpha virt. eigenvalues -- 0.50378 0.51049 0.52001 0.52326 0.53499
Alpha virt. eigenvalues -- 0.53643 0.53810 0.54362 0.54990 0.55168
Alpha virt. eigenvalues -- 0.55481 0.56159 0.56697 0.56917 0.57249
Alpha virt. eigenvalues -- 0.57822 0.59687 0.59801 0.60577 0.60815
Alpha virt. eigenvalues -- 0.61204 0.61614 0.62079 0.62339 0.62886
Alpha virt. eigenvalues -- 0.63890 0.64004 0.64224 0.64337 0.65232
Alpha virt. eigenvalues -- 0.65698 0.66125 0.66234 0.67188 0.67619
Alpha virt. eigenvalues -- 0.68015 0.68378 0.69037 0.69191 0.69848
Alpha virt. eigenvalues -- 0.70390 0.70553 0.70820 0.71764 0.72510
Alpha virt. eigenvalues -- 0.72791 0.73003 0.73536 0.74451 0.74885
Alpha virt. eigenvalues -- 0.75979 0.76423 0.77547 0.78153 0.78618
Alpha virt. eigenvalues -- 0.79196 0.79748 0.79990 0.80546 0.82396
Alpha virt. eigenvalues -- 0.83512 0.84354 0.84775 0.85212 0.86585
Alpha virt. eigenvalues -- 0.87165 0.88259 0.88513 0.89028 0.89146
Alpha virt. eigenvalues -- 0.89365 0.89955 0.90480 0.90698 0.90978
Alpha virt. eigenvalues -- 0.92027 0.93117 0.93668 0.94637 0.95690
Alpha virt. eigenvalues -- 0.96846 0.96966 0.97826 0.98515 0.98945
Alpha virt. eigenvalues -- 0.99748 1.00630 1.00741 1.01292 1.01640
Alpha virt. eigenvalues -- 1.02566 1.02924 1.03415 1.03820 1.04424
Alpha virt. eigenvalues -- 1.05132 1.05606 1.05772 1.07290 1.07538
Alpha virt. eigenvalues -- 1.07950 1.09040 1.09620 1.09893 1.10627
Alpha virt. eigenvalues -- 1.12261 1.12366 1.13836 1.15191 1.16677
Alpha virt. eigenvalues -- 1.17074 1.17573 1.20141 1.21315 1.23362
Alpha virt. eigenvalues -- 1.25065 1.25769 1.26837 1.27033 1.27379
Alpha virt. eigenvalues -- 1.27750 1.28212 1.28784 1.29549 1.31530
Alpha virt. eigenvalues -- 1.32076 1.32267 1.33855 1.36234 1.36865
Alpha virt. eigenvalues -- 1.37924 1.40159 1.41512 1.41989 1.43097
Alpha virt. eigenvalues -- 1.44716 1.46031 1.46051 1.46924 1.47076
Alpha virt. eigenvalues -- 1.48060 1.48980 1.49545 1.49682 1.50624
Alpha virt. eigenvalues -- 1.50982 1.51641 1.51744 1.52576 1.52900
Alpha virt. eigenvalues -- 1.53729 1.53874 1.54378 1.54701 1.55575
Alpha virt. eigenvalues -- 1.57321 1.57987 1.59220 1.59730 1.60100
Alpha virt. eigenvalues -- 1.60453 1.61602 1.62076 1.63480 1.64027
Alpha virt. eigenvalues -- 1.64401 1.64882 1.65977 1.67158 1.67817
Alpha virt. eigenvalues -- 1.68325 1.68976 1.71447 1.72292 1.72541
Alpha virt. eigenvalues -- 1.72977 1.73755 1.74558 1.75209 1.75865
Alpha virt. eigenvalues -- 1.76416 1.76893 1.77461 1.78260 1.80999
Alpha virt. eigenvalues -- 1.81829 1.83709 1.85716 1.86210 1.87480
Alpha virt. eigenvalues -- 1.88528 1.89589 1.90598 1.90937 1.91345
Alpha virt. eigenvalues -- 1.91805 1.92524 1.94429 1.94444 1.94830
Alpha virt. eigenvalues -- 1.95861 1.96295 1.97333 1.97897 1.98573
Alpha virt. eigenvalues -- 2.01062 2.01615 2.03652 2.03888 2.04827
Alpha virt. eigenvalues -- 2.05688 2.06654 2.07004 2.07852 2.08849
Alpha virt. eigenvalues -- 2.08974 2.09546 2.10642 2.11036 2.11502
Alpha virt. eigenvalues -- 2.13113 2.14154 2.14926 2.16836 2.19668
Alpha virt. eigenvalues -- 2.20708 2.21574 2.23588 2.25428 2.27219
Alpha virt. eigenvalues -- 2.28130 2.29339 2.31657 2.31904 2.34679
Alpha virt. eigenvalues -- 2.37060 2.38287 2.41159 2.42091 2.43626
Alpha virt. eigenvalues -- 2.43959 2.44908 2.48871 2.52125 2.54544
Alpha virt. eigenvalues -- 2.55648 2.57649 2.59296 2.59859 2.59986
Alpha virt. eigenvalues -- 2.60957 2.61534 2.62726 2.62925 2.64854
Alpha virt. eigenvalues -- 2.66352 2.67779 2.68195 2.69016 2.70787
Alpha virt. eigenvalues -- 2.72117 2.73018 2.73355 2.74001 2.75115
Alpha virt. eigenvalues -- 2.76209 2.77000 2.77850 2.78063 2.79019
Alpha virt. eigenvalues -- 2.79553 2.80079 2.80918 2.83388 2.83792
Alpha virt. eigenvalues -- 2.84647 2.84681 2.84976 2.85612 2.87169
Alpha virt. eigenvalues -- 2.89082 2.89312 2.90333 2.91933 2.92288
Alpha virt. eigenvalues -- 2.93156 2.94448 2.96145 2.97101 2.98095
Alpha virt. eigenvalues -- 2.98525 2.99958 3.00752 3.02743 3.03993
Alpha virt. eigenvalues -- 3.04624 3.06268 3.06385 3.06674 3.07109
Alpha virt. eigenvalues -- 3.08328 3.08696 3.10939 3.12359 3.13933
Alpha virt. eigenvalues -- 3.17411 3.17793 3.18961 3.20261 3.21874
Alpha virt. eigenvalues -- 3.22690 3.23404 3.28331 3.29840 3.32613
Alpha virt. eigenvalues -- 3.33699 3.36184 3.37406 3.39294 3.41881
Alpha virt. eigenvalues -- 3.44881 3.48433 3.49693 3.51896 3.55757
Alpha virt. eigenvalues -- 3.57824 3.57971 3.60217 3.63782 3.65866
Alpha virt. eigenvalues -- 3.69234 3.72757 3.73149 3.75194 3.75595
Alpha virt. eigenvalues -- 3.77284 3.79481 3.79852 3.87801 3.88978
Alpha virt. eigenvalues -- 3.89478 3.90677 3.91859 3.92949 3.95753
Alpha virt. eigenvalues -- 3.97247 3.97374 3.98573 4.00719 4.02783
Alpha virt. eigenvalues -- 4.04135 4.04904 4.05930 4.07377 4.10184
Alpha virt. eigenvalues -- 4.13291 4.13876 4.15236 4.17135 4.17560
Alpha virt. eigenvalues -- 4.19321 4.22610 4.22937 4.29978 4.59977
Alpha virt. eigenvalues -- 4.60660 4.69368 4.81523 4.82411 4.83722
Alpha virt. eigenvalues -- 4.88487 4.93532 5.03280 5.05011 5.07030
Alpha virt. eigenvalues -- 5.08615 5.28179 5.38892 5.45848 5.65193
Alpha virt. eigenvalues -- 5.80941 5.83996 6.28339 6.32623 6.34181
Alpha virt. eigenvalues -- 6.37887 6.40317 6.43320 6.48481 6.69860
Alpha virt. eigenvalues -- 6.75566 23.48178 23.59309 23.59707 23.77887
Alpha virt. eigenvalues -- 23.85026 23.87363 23.90139 23.90921 23.91667
Alpha virt. eigenvalues -- 23.93081 23.99514 24.00588 24.07246 24.09205
Alpha virt. eigenvalues -- 24.14397 24.16036 24.45135 24.45344 35.62724
Alpha virt. eigenvalues -- 35.87825 35.88218 49.92429 49.95677 50.01945
Alpha virt. eigenvalues -- 66.72967 66.76570 66.82296
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 38.197398 4.156770 -8.173384 0.560147 -3.035463 -15.217468
2 C 4.156770 15.798710 -0.552261 -1.595448 -1.386286 -8.781726
3 C -8.173384 -0.552261 30.515422 -4.437829 -5.351829 1.414240
4 C 0.560147 -1.595448 -4.437829 14.480128 1.797745 -6.785329
5 C -3.035463 -1.386286 -5.351829 1.797745 11.493772 1.902786
6 C -15.217468 -8.781726 1.414240 -6.785329 1.902786 42.210839
7 C -10.850578 0.184310 -6.548613 2.559558 1.480001 0.238433
8 C 1.864992 -1.615578 1.194867 -1.784681 -1.873315 -11.373443
9 N -0.012152 0.020845 0.016801 0.011687 0.029646 0.900536
10 F 0.403685 0.082655 0.051077 -0.010866 -0.034090 -0.335686
11 F 0.401789 0.137215 0.075727 -0.012992 -0.041043 -0.392536
12 F -0.476142 0.362030 0.268812 -0.008232 -0.004730 -0.124983
13 N 0.290591 0.099681 -0.510740 -0.069399 0.020329 0.024839
14 C -1.011411 -1.343320 -1.081975 1.410685 0.471878 0.303853
15 C 0.036308 0.527548 0.372183 -0.904476 0.082442 -0.164069
16 O -0.035130 -0.022027 -0.180230 0.052814 0.080167 0.029414
17 C 0.133984 0.316845 0.153598 -0.318491 -0.182368 -0.015070
18 H -0.011214 0.000776 -0.085262 0.015920 0.012909 0.007479
19 O -0.000192 -0.002522 0.000393 0.002908 0.000310 0.000185
20 C 0.014189 0.028000 0.077882 -0.040598 -0.005232 -0.005513
21 C 0.002854 0.013366 0.010409 -0.015287 -0.000788 -0.000953
22 C -0.000364 -0.002349 -0.001644 0.001947 0.000178 0.000051
23 C 0.001434 0.009594 0.008273 -0.013524 -0.006638 0.000076
24 C 0.000729 0.001840 0.008263 -0.003982 -0.000830 -0.000373
25 C 0.000280 0.001855 0.002312 -0.002570 -0.000237 -0.000076
26 C 0.000020 0.000126 0.000555 -0.000279 -0.000015 -0.000007
27 N 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000
28 H 0.299911 0.331881 -0.450292 -0.092632 0.055979 0.239616
29 H 0.031403 -0.040735 -0.347010 0.550585 0.111479 -0.031184
30 H 0.206014 0.080156 0.121697 -0.040505 0.233207 -0.175840
31 H -0.250309 -0.180896 0.358441 0.147743 -0.036066 -0.089384
32 O 0.000401 0.011483 -0.008659 -0.010387 -0.005071 0.005572
33 H -0.000836 -0.003712 -0.008305 0.012997 0.002995 0.001754
34 H 0.000367 0.011449 0.004762 -0.022475 -0.004647 0.001550
35 H 0.000174 0.000696 0.000744 -0.000774 -0.000075 -0.000032
36 H -0.000003 -0.000034 0.000005 0.000036 0.000002 0.000001
37 H 0.000296 0.001062 0.004334 -0.001838 -0.001238 -0.000177
38 H -0.000018 -0.000125 -0.000123 0.000198 0.000039 0.000007
39 H 0.001369 0.004493 -0.005241 0.007000 0.001446 0.001291
7 8 9 10 11 12
1 C -10.850578 1.864992 -0.012152 0.403685 0.401789 -0.476142
2 C 0.184310 -1.615578 0.020845 0.082655 0.137215 0.362030
3 C -6.548613 1.194867 0.016801 0.051077 0.075727 0.268812
4 C 2.559558 -1.784681 0.011687 -0.010866 -0.012992 -0.008232
 5 C 1.480001 -1.873315 0.029646 -0.034090 -0.041043 -0.004730
6 C 0.238433 -11.373443 0.900536 -0.335686 -0.392536 -0.124983
7 C 21.474834 -4.021581 0.049499 0.003368 -0.021317 0.119960
8 C -4.021581 26.119405 -0.735159 0.024487 0.039387 0.054308
9 N 0.049499 -0.735159 6.967013 -0.002063 -0.001781 -0.000862
10 F 0.003368 0.024487 -0.002063 8.964324 -0.058296 -0.029208
11 F -0.021317 0.039387 -0.001781 -0.058296 8.962235 -0.027879
12 F 0.119960 0.054308 -0.000862 -0.029208 -0.027879 9.013130
13 N 0.024269 -0.004448 -0.000164 0.000491 0.000444 0.000527
14 C -0.200143 0.010901 0.000376 -0.000341 -0.000302 -0.000003
15 C -0.026577 0.016983 -0.000058 -0.000014 -0.000085 0.000102
16 O -0.003544 0.002019 0.000004 0.000001 0.000001 0.000000
17 C 0.006576 -0.006819 0.000008 0.000022 -0.000027 -0.000108
18 H -0.002358 0.000323 0.000002 -0.000002 -0.000001 0.000004
19 O 0.000002 0.000010 0.000000 0.000000 0.000000 0.000000
20 C 0.001270 -0.000082 0.000000 0.000000 0.000000 -0.000001
21 C 0.000175 -0.000026 0.000000 0.000000 0.000000 0.000000
22 C -0.000010 0.000002 0.000000 0.000000 0.000000 0.000000
23 C -0.000060 -0.000076 0.000000 0.000000 0.000000 0.000000
24 C 0.000050 -0.000006 0.000000 0.000000 0.000000 0.000000
25 C 0.000009 -0.000003 0.000000 0.000000 0.000000 0.000000
26 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
27 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
28 H -0.057127 -0.016395 0.000692 -0.002996 -0.004643 -0.024092
29 H 0.066095 0.011570 -0.000630 -0.000271 -0.000272 -0.000579
30 H -0.044818 -0.094320 0.001328 0.000644 0.000706 0.000563
31 H 0.029112 -0.026700 0.000181 0.000339 0.000543 0.006958
32 O -0.001438 0.000440 0.000000 0.000000 -0.000001 -0.000007
33 H -0.000072 0.000280 0.000000 0.000000 -0.000001 0.000000
34 H -0.000973 -0.000026 0.000000 -0.000001 0.000006 -0.000007
35 H 0.000009 -0.000002 0.000000 0.000000 0.000000 0.000000
36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
37 H -0.000008 -0.000055 0.000000 0.000000 0.000000 0.000000
38 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000
39 H -0.000315 0.000271 -0.000001 -0.000001 -0.000001 -0.000014
13 14 15 16 17 18
1 C 0.290591 -1.011411 0.036308 -0.035130 0.133984 -0.011214
2 C 0.099681 -1.343320 0.527548 -0.022027 0.316845 0.000776
3 C -0.510740 -1.081975 0.372183 -0.180230 0.153598 -0.085262
4 C -0.069399 1.410685 -0.904476 0.052814 -0.318491 0.015920
5 C 0.020329 0.471878 0.082442 0.080167 -0.182368 0.012909
6 C 0.024839 0.303853 -0.164069 0.029414 -0.015070 0.007479
7 C 0.024269 -0.200143 -0.026577 -0.003544 0.006576 -0.002358
8 C -0.004448 0.010901 0.016983 0.002019 -0.006819 0.000323
9 N -0.000164 0.000376 -0.000058 0.000004 0.000008 0.000002
10 F 0.000491 -0.000341 -0.000014 0.000001 0.000022 -0.000002
11 F 0.000444 -0.000302 -0.000085 0.000001 -0.000027 -0.000001
12 F 0.000527 -0.000003 0.000102 0.000000 -0.000108 0.000004
13 N 7.261531 -0.206075 -0.942180 -0.042737 0.535000 -0.019438
14 C -0.206075 11.638788 -3.596315 0.405470 -0.293509 -0.114415
15 C -0.942180 -3.596315 15.763956 -0.205917 -3.958475 0.524997
16 O -0.042737 0.405470 -0.205917 8.074665 0.194914 -0.012991
17 C 0.535000 -0.293509 -3.958475 0.194914 10.005238 -0.054430
18 H -0.019438 -0.114415 0.524997 -0.012991 -0.054430 0.565343
19 O -0.014009 0.077691 -0.375347 -0.004014 0.359503 0.005420
20 C 0.011246 -0.297857 0.674158 0.000980 -0.142614 -0.053472
21 C -0.002956 -0.234396 0.544217 -0.002041 -0.571233 -0.037304
22 C 0.000126 0.003287 0.079598 0.000196 -0.043061 -0.006632
23 C 0.024726 0.042484 -1.354924 0.004653 0.105989 0.054270
24 C -0.000961 -0.064657 0.027594 -0.002234 -0.634789 0.008907
25 C 0.001006 -0.038152 -0.072053 -0.000141 -0.232622 0.003409
26 C 0.000064 -0.009894 0.020390 0.000015 0.031298 0.000856
27 N 0.000000 0.000043 -0.000121 0.000000 -0.001509 -0.000010
28 H 0.001460 -0.020827 0.053553 0.001216 -0.001963 0.001478
29 H -0.020437 0.032333 -0.037894 -0.010807 -0.014500 -0.001132
30 H -0.005252 0.008632 0.008783 0.001998 -0.000707 0.000036
31 H 0.318032 0.169706 -0.256888 -0.000384 0.029455 -0.009248
32 O 0.174756 -0.253894 -0.006699 0.013493 0.141751 -0.051178
33 H -0.004675 0.014458 -0.106768 0.016526 0.387235 -0.022784
34 H 0.028031 -0.097259 -0.115482 0.000734 0.425702 0.009076
35 H 0.000334 -0.008400 -0.013343 0.000145 -0.001496 -0.000814
36 H -0.000020 0.001372 0.002390 -0.000006 -0.000564 -0.000093
37 H 0.002461 0.013226 -0.049203 -0.001782 0.018698 0.003934
38 H -0.000057 0.000660 0.001317 0.000060 0.000664 -0.000445
39 H -0.030338 0.058232 0.142125 -0.002252 -0.114942 -0.004550
19 20 21 22 23 24
1 C -0.000192 0.014189 0.002854 -0.000364 0.001434 0.000729
2 C -0.002522 0.028000 0.013366 -0.002349 0.009594 0.001840
3 C 0.000393 0.077882 0.010409 -0.001644 0.008273 0.008263
4 C 0.002908 -0.040598 -0.015287 0.001947 -0.013524 -0.003982
5 C 0.000310 -0.005232 -0.000788 0.000178 -0.006638 -0.000830
6 C 0.000185 -0.005513 -0.000953 0.000051 0.000076 -0.000373
7 C 0.000002 0.001270 0.000175 -0.000010 -0.000060 0.000050
8 C 0.000010 -0.000082 -0.000026 0.000002 -0.000076 -0.000006
9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 F 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000
13 N -0.014009 0.011246 -0.002956 0.000126 0.024726 -0.000961
14 C 0.077691 -0.297857 -0.234396 0.003287 0.042484 -0.064657
15 C -0.375347 0.674158 0.544217 0.079598 -1.354924 0.027594
16 O -0.004014 0.000980 -0.002041 0.000196 0.004653 -0.002234
17 C 0.359503 -0.142614 -0.571233 -0.043061 0.105989 -0.634789
18 H 0.005420 -0.053472 -0.037304 -0.006632 0.054270 0.008907
19 O 8.246455 0.016174 -0.421759 -0.058597 0.261201 0.065147
20 C 0.016174 11.065170 0.406841 -0.291169 -2.029677 -1.999533
21 C -0.421759 0.406841 8.939112 0.635082 -2.817538 0.390928
22 C -0.058597 -0.291169 0.635082 7.405464 -0.394378 -0.747798
23 C 0.261201 -2.029677 -2.817538 -0.394378 10.694228 0.498028
24 C 0.065147 -1.999533 0.390928 -0.747798 0.498028 8.019058
25 C 0.034241 -0.308182 -0.146289 -0.958341 -0.291402 1.530521
26 C -0.004600 -0.781886 -0.664419 0.500407 0.303602 -1.435168
27 N -0.000017 0.012492 0.020032 -0.037447 -0.015263 0.078353
28 H 0.000028 0.000926 0.000803 -0.000114 -0.000799 -0.000013
29 H 0.000036 0.001166 0.000186 -0.000073 -0.001322 -0.000083
30 H 0.000001 0.000031 0.000015 0.000000 -0.000020 0.000008
31 H 0.001412 -0.010570 -0.011300 0.002185 0.014367 -0.000223
32 O 0.006587 -0.030680 -0.027036 -0.002445 0.066240 0.002097
33 H -0.037103 0.028260 -0.001487 0.002330 0.013819 -0.011767
34 H -0.051662 -0.066679 0.006221 -0.003467 0.125944 0.022770
35 H -0.007755 -0.086334 0.464912 0.012592 -0.038121 0.001893
36 H -0.001370 0.032034 -0.055674 0.375090 0.041213 0.017479
37 H -0.006575 -0.341528 -0.132696 -0.028866 0.680899 0.072446
38 H -0.002768 0.094801 0.038703 0.050750 -0.034476 0.286929
39 H 0.007615 0.037463 -0.005282 -0.006176 -0.028389 -0.002930
25 26 27 28 29 30
1 C 0.000280 0.000020 0.000000 0.299911 0.031403 0.206014
2 C 0.001855 0.000126 0.000000 0.331881 -0.040735 0.080156
 3 C 0.002312 0.000555 -0.000001 -0.450292 -0.347010 0.121697
4 C -0.002570 -0.000279 0.000000 -0.092632 0.550585 -0.040505
5 C -0.000237 -0.000015 0.000000 0.055979 0.111479 0.233207
6 C -0.000076 -0.000007 0.000000 0.239616 -0.031184 -0.175840
7 C 0.000009 0.000001 0.000000 -0.057127 0.066095 -0.044818
8 C -0.000003 0.000000 0.000000 -0.016395 0.011570 -0.094320
9 N 0.000000 0.000000 0.000000 0.000692 -0.000630 0.001328
10 F 0.000000 0.000000 0.000000 -0.002996 -0.000271 0.000644
11 F 0.000000 0.000000 0.000000 -0.004643 -0.000272 0.000706
12 F 0.000000 0.000000 0.000000 -0.024092 -0.000579 0.000563
13 N 0.001006 0.000064 0.000000 0.001460 -0.020437 -0.005252
14 C -0.038152 -0.009894 0.000043 -0.020827 0.032333 0.008632
15 C -0.072053 0.020390 -0.000121 0.053553 -0.037894 0.008783
16 O -0.000141 0.000015 0.000000 0.001216 -0.010807 0.001998
17 C -0.232622 0.031298 -0.001509 -0.001963 -0.014500 -0.000707
18 H 0.003409 0.000856 -0.000010 0.001478 -0.001132 0.000036
19 O 0.034241 -0.004600 -0.000017 0.000028 0.000036 0.000001
20 C -0.308182 -0.781886 0.012492 0.000926 0.001166 0.000031
21 C -0.146289 -0.664419 0.020032 0.000803 0.000186 0.000015
22 C -0.958341 0.500407 -0.037447 -0.000114 -0.000073 0.000000
23 C -0.291402 0.303602 -0.015263 -0.000799 -0.001322 -0.000020
24 C 1.530521 -1.435168 0.078353 -0.000013 -0.000083 0.000008
25 C 12.812501 -8.901132 0.739606 0.000059 -0.000023 0.000001
26 C -8.901132 18.998405 -0.515936 0.000005 -0.000004 0.000000
27 N 0.739606 -0.515936 6.994752 0.000000 0.000000 0.000000
28 H 0.000059 0.000005 0.000000 0.528429 -0.000725 0.001310
29 H -0.000023 -0.000004 0.000000 -0.000725 0.471064 -0.025102
30 H 0.000001 0.000000 0.000000 0.001310 -0.025102 0.486846
31 H -0.000619 -0.000064 0.000001 -0.042697 0.000507 -0.000106
32 O 0.003226 0.000095 0.000000 -0.009370 0.000282 -0.000151
33 H -0.001866 -0.005309 0.000074 0.000283 0.000438 0.000018
34 H 0.012417 -0.004194 0.000043 0.000421 -0.001438 0.000015
35 H 0.007522 -0.000687 0.000407 0.000008 0.000006 0.000000
36 H -0.063153 -0.035990 0.000446 -0.000001 0.000000 0.000000
37 H 0.018692 0.062408 -0.000496 -0.000089 -0.000192 0.000008
38 H -0.057442 -0.079910 0.001115 -0.000002 0.000008 0.000000
39 H -0.002041 -0.000564 -0.000002 0.002830 0.000167 -0.000005
31 32 33 34 35 36
1 C -0.250309 0.000401 -0.000836 0.000367 0.000174 -0.000003
2 C -0.180896 0.011483 -0.003712 0.011449 0.000696 -0.000034
3 C 0.358441 -0.008659 -0.008305 0.004762 0.000744 0.000005
4 C 0.147743 -0.010387 0.012997 -0.022475 -0.000774 0.000036
5 C -0.036066 -0.005071 0.002995 -0.004647 -0.000075 0.000002
6 C -0.089384 0.005572 0.001754 0.001550 -0.000032 0.000001
7 C 0.029112 -0.001438 -0.000072 -0.000973 0.000009 0.000000
8 C -0.026700 0.000440 0.000280 -0.000026 -0.000002 0.000000
9 N 0.000181 0.000000 0.000000 0.000000 0.000000 0.000000
10 F 0.000339 0.000000 0.000000 -0.000001 0.000000 0.000000
11 F 0.000543 -0.000001 -0.000001 0.000006 0.000000 0.000000
12 F 0.006958 -0.000007 0.000000 -0.000007 0.000000 0.000000
13 N 0.318032 0.174756 -0.004675 0.028031 0.000334 -0.000020
14 C 0.169706 -0.253894 0.014458 -0.097259 -0.008400 0.001372
15 C -0.256888 -0.006699 -0.106768 -0.115482 -0.013343 0.002390
16 O -0.000384 0.013493 0.016526 0.000734 0.000145 -0.000006
17 C 0.029455 0.141751 0.387235 0.425702 -0.001496 -0.000564
18 H -0.009248 -0.051178 -0.022784 0.009076 -0.000814 -0.000093
19 O 0.001412 0.006587 -0.037103 -0.051662 -0.007755 -0.001370
20 C -0.010570 -0.030680 0.028260 -0.066679 -0.086334 0.032034
21 C -0.011300 -0.027036 -0.001487 0.006221 0.464912 -0.055674
 22 C 0.002185 -0.002445 0.002330 -0.003467 0.012592 0.375090
23 C 0.014367 0.066240 0.013819 0.125944 -0.038121 0.041213
24 C -0.000223 0.002097 -0.011767 0.022770 0.001893 0.017479
25 C -0.000619 0.003226 -0.001866 0.012417 0.007522 -0.063153
26 C -0.000064 0.000095 -0.005309 -0.004194 -0.000687 -0.035990
27 N 0.000001 0.000000 0.000074 0.000043 0.000407 0.000446
28 H -0.042697 -0.009370 0.000283 0.000421 0.000008 -0.000001
29 H 0.000507 0.000282 0.000438 -0.001438 0.000006 0.000000
30 H -0.000106 -0.000151 0.000018 0.000015 0.000000 0.000000
31 H 0.412106 0.043832 -0.002173 -0.002907 -0.000068 0.000032
32 O 0.043832 8.042079 0.010087 -0.017121 0.001286 -0.000196
33 H -0.002173 0.010087 0.583333 -0.075018 0.000087 -0.000214
34 H -0.002907 -0.017121 -0.075018 0.583512 0.002352 -0.000436
35 H -0.000068 0.001286 0.000087 0.002352 0.487425 -0.019165
36 H 0.000032 -0.000196 -0.000214 -0.000436 -0.019165 0.488915
37 H 0.001644 0.002677 -0.018667 -0.003785 -0.003378 0.003093
38 H 0.000017 -0.000128 0.002346 0.000291 0.002517 -0.003642
39 H -0.022434 0.163927 0.004866 -0.002250 -0.002589 0.000129
37 38 39
1 C 0.000296 -0.000018 0.001369
2 C 0.001062 -0.000125 0.004493
3 C 0.004334 -0.000123 -0.005241
4 C -0.001838 0.000198 0.007000
5 C -0.001238 0.000039 0.001446
6 C -0.000177 0.000007 0.001291
7 C -0.000008 0.000000 -0.000315
8 C -0.000055 0.000001 0.000271
9 N 0.000000 0.000000 -0.000001
10 F 0.000000 0.000000 -0.000001
11 F 0.000000 0.000000 -0.000001
12 F 0.000000 0.000000 -0.000014
13 N 0.002461 -0.000057 -0.030338
14 C 0.013226 0.000660 0.058232
15 C -0.049203 0.001317 0.142125
16 O -0.001782 0.000060 -0.002252
17 C 0.018698 0.000664 -0.114942
18 H 0.003934 -0.000445 -0.004550
19 O -0.006575 -0.002768 0.007615
20 C -0.341528 0.094801 0.037463
21 C -0.132696 0.038703 -0.005282
22 C -0.028866 0.050750 -0.006176
23 C 0.680899 -0.034476 -0.028389
24 C 0.072446 0.286929 -0.002930
25 C 0.018692 -0.057442 -0.002041
26 C 0.062408 -0.079910 -0.000564
27 N -0.000496 0.001115 -0.000002
28 H -0.000089 -0.000002 0.002830
29 H -0.000192 0.000008 0.000167
30 H 0.000008 0.000000 -0.000005
31 H 0.001644 0.000017 -0.022434
32 O 0.002677 -0.000128 0.163927
33 H -0.018667 0.002346 0.004866
34 H -0.003785 0.000291 -0.002250
35 H -0.003378 0.002517 -0.002589
36 H 0.003093 -0.003642 0.000129
37 H 0.523201 -0.026532 -0.002092
38 H -0.026532 0.490348 0.000087
39 H -0.002092 0.000087 0.491699
Mulliken charges:
 1
1 C -1.530440
2 C -0.656365
3 C -0.917397
4 C 0.560496
5 C 0.192650
6 C 2.211327
7 C 1.542000
8 C -1.787532
9 N -0.245748
10 F -0.057257
11 F -0.056877
12 F -0.129546
13 N 0.053943
14 C 0.209069
15 C -0.691756
16 O -0.353250
17 C -0.257183
18 H 0.272633
19 O -0.097029
20 C -0.011475
21 C -0.325390
22 C -0.486352
23 C 0.075566
24 C -0.127692
25 C 1.908685
26 C -1.478189
27 N -0.276561
28 H 0.203890
29 H 0.257088
30 H 0.234808
31 H 0.406422
32 O -0.265847
33 H 0.218570
34 H 0.234164
35 H 0.199922
36 H 0.218324
37 H 0.210117
38 H 0.234811
39 H 0.307402
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -1.530440
2 C -0.452475
3 C -0.917397
4 C 0.817584
5 C 0.427458
6 C 2.211327
7 C 1.542000
8 C -1.787532
9 N -0.245748
10 F -0.057257
11 F -0.056877
12 F -0.129546
13 N 0.460366
14 C 0.209069
15 C -0.419123
16 O -0.353250
 17 C 0.195551
19 O -0.097029
20 C -0.011475
21 C -0.125468
22 C -0.268029
23 C 0.285683
24 C 0.107119
25 C 1.908685
26 C -1.478189
27 N -0.276561
32 O 0.041555
Electronic spatial extent (au): <R**2>= 20203.9169
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -3.3367 Y= -2.2354 Z= -4.4348
Tot= 5.9831
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -317.4758 YY= -154.1634 ZZ= -159.3726
XY= -1.1872 XZ= 15.2388 YZ= 6.9869
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -107.1386 YY= 56.1739 ZZ= 50.9647
XY= -1.1872 XZ= 15.2388 YZ= 6.9869
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 478.7671 YYY= -45.1548 ZZZ= -30.2021
XYY= -7.2462
XXY= -117.0516 XXZ= -398.7728 XZZ= 53.8767
YZZ= -19.0499
YYZ= -4.6427 XYZ= -47.3729
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -42045.8802 YYYY= -1450.7080 ZZZZ= -1044.3277
XXXY= -670.0798
XXXZ= 2393.3222 YYYX= -139.8194 YYYZ= 19.9355
ZZZX= 224.9819
ZZZY= 4.9825 XXYY= -4480.4471 XXZZ= -5029.4342
YYZZ= -425.5240
XXYZ= 43.9549 YYXZ= 7.1917 ZZXY= -101.5503
N-N= 2.179932818563D+03 E-N=-7.596683950476D+03 KE= 1.377865606348D+03
D1PCM: C-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 6 0.000002771 -0.000001371 -0.000000624
2 6 -0.000010405 -0.000001093 -0.000005726
3 6 0.000024314 0.000001194 0.000003215
4 6 -0.000004901 -0.000000664 0.000000713
5 6 -0.000000068 -0.000001458 0.000001025
6 6 -0.000005446 0.000002374 -0.000000575
7 6 0.000016279 0.000011173 0.000006744
8 6 0.000016035 -0.000002540 0.000004170
9 7 -0.000009044 0.000004952 -0.000002223
10 9 -0.000005894 -0.000000964 -0.000000546
11 9 -0.000003945 0.000002030 -0.000013353
12 9 -0.000001384 0.000000204 -0.000004670
13 7 -0.000039169 -0.000006035 -0.000002905
14 6 0.000018390 0.000011679 0.000005248
 15 6 0.000003329 -0.000017537 -0.000007779
16 8 -0.000003192 -0.000003224 -0.000000201
17 6 -0.000011188 0.000005790 0.000003415
18 1 -0.000000204 -0.000002840 0.000000654
19 8 0.000015472 -0.000004335 -0.000002597
20 6 -0.000010636 -0.000002738 0.000005983
21 6 0.000001899 0.000000086 -0.000002943
22 6 -0.000000416 -0.000000891 0.000000123
23 6 0.000004110 -0.000000092 0.000000157
24 6 -0.000000100 0.000000650 0.000002414
25 6 -0.000000387 0.000000553 0.000001194
26 6 -0.000013251 0.000000437 0.000007948
27 7 0.000009011 0.000001468 -0.000002447
28 1 -0.000000147 0.000001073 -0.000002328
29 1 -0.000003151 -0.000000810 0.000001282
30 1 0.000001353 -0.000000141 0.000002916
31 1 0.000005457 0.000000822 -0.000002741
32 8 0.000004232 0.000010265 -0.000001892
33 1 0.000000142 -0.000001407 0.000001452
34 1 0.000000314 -0.000000186 0.000000932
35 1 -0.000000125 -0.000001568 -0.000002140
36 1 -0.000001253 -0.000000652 -0.000001049
37 1 0.000001341 0.000000227 0.000002704
38 1 0.000000296 0.000001072 0.000003603
39 1 -0.000000436 -0.000005508 0.000000846
-------------------------------------------------------------------
Cartesian Forces: Max 0.000039169 RMS 0.000006928

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000017365 RMS 0.000003190
Search for a local minimum.
Step number 1 out of a maximum of 201
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 --- 0.00326 0.00418 0.00639 0.01106 0.01251
Eigenvalues --- 0.01417 0.01529 0.01724 0.01929 0.01949
Eigenvalues --- 0.02004 0.02028 0.02031 0.02051 0.02091
Eigenvalues --- 0.02113 0.02127 0.02131 0.02141 0.02143
Eigenvalues --- 0.02157 0.02167 0.02168 0.02181 0.02189
Eigenvalues --- 0.02209 0.02225 0.02238 0.04901 0.04901
Eigenvalues --- 0.04918 0.04918 0.05092 0.05401 0.05671
Eigenvalues --- 0.05889 0.07678 0.10560 0.10745 0.10835
Eigenvalues --- 0.13387 0.15999 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.17451 0.20192 0.22000 0.22000 0.22010
Eigenvalues --- 0.22372 0.22972 0.23483 0.24000 0.24604
Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000
Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000
Eigenvalues --- 0.25000 0.29127 0.29770 0.31391 0.34046
Eigenvalues --- 0.34312 0.34600 0.35654 0.35661 0.35669
Eigenvalues --- 0.35712 0.35765 0.35892 0.36217 0.40515
Eigenvalues --- 0.41141 0.41340 0.41367 0.41490 0.42102
Eigenvalues --- 0.42209 0.42346 0.44748 0.45077 0.45159
Eigenvalues --- 0.45204 0.45292 0.46032 0.46392 0.46544
Eigenvalues --- 0.48201 0.48252 0.51770 0.53215 0.53854
 Eigenvalues --- 0.53922 0.54382 0.55723 0.94616 1.29507
Eigenvalues --- 1.30394
RFO step: Lambda= 0.00000000D+00 EMin= 3.26407220D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00016832 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61277 -0.00001 0.00000 -0.00001 -0.00001 2.61275
R2 2.66733 0.00000 0.00000 -0.00001 -0.00001 2.66732
R3 2.85272 -0.00001 0.00000 -0.00003 -0.00003 2.85270
R4 2.65708 0.00000 0.00000 0.00001 0.00001 2.65709
R5 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450
R6 2.64690 0.00000 0.00000 0.00000 0.00000 2.64690
R7 2.64095 -0.00001 0.00000 -0.00003 -0.00003 2.64092
R8 2.62263 0.00000 0.00000 -0.00001 -0.00001 2.62263
R9 2.03744 0.00000 0.00000 -0.00001 -0.00001 2.03744
R10 2.64534 0.00000 0.00000 -0.00001 -0.00001 2.64533
R11 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534
R12 2.69772 -0.00001 0.00000 -0.00002 -0.00002 2.69771
R13 2.56165 0.00001 0.00000 0.00001 0.00001 2.56166
R14 2.56103 0.00001 0.00000 0.00002 0.00002 2.56105
R15 2.54495 0.00000 0.00000 0.00000 0.00000 2.54495
R16 2.18467 0.00001 0.00000 0.00001 0.00001 2.18468
R17 2.58120 0.00002 0.00000 0.00003 0.00003 2.58124
R18 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740
R19 2.89738 0.00001 0.00000 0.00002 0.00002 2.89740
R20 2.30876 0.00000 0.00000 0.00000 0.00000 2.30875
R21 2.88425 -0.00001 0.00000 -0.00002 -0.00002 2.88423
R22 2.07253 0.00000 0.00000 0.00000 0.00000 2.07253
R23 2.68485 -0.00001 0.00000 -0.00002 -0.00002 2.68483
R24 2.70860 0.00001 0.00000 0.00002 0.00002 2.70862
R25 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329
R26 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807
R27 2.56753 -0.00001 0.00000 -0.00002 -0.00002 2.56751
R28 2.65135 0.00000 0.00000 0.00000 0.00000 2.65134
R29 2.64499 0.00000 0.00000 0.00000 0.00000 2.64498
R30 2.61199 0.00000 0.00000 -0.00001 -0.00001 2.61198
R31 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626
R32 2.65945 0.00000 0.00000 -0.00001 -0.00001 2.65945
R33 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603
R34 2.62676 0.00000 0.00000 -0.00001 -0.00001 2.62676
R35 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250
R36 2.64746 0.00000 0.00000 -0.00001 -0.00001 2.64746
R37 2.04614 0.00000 0.00000 0.00000 0.00000 2.04614
R38 2.69577 -0.00001 0.00000 -0.00001 -0.00001 2.69576
R39 2.18718 0.00001 0.00000 0.00001 0.00001 2.18719
R40 1.82386 0.00000 0.00000 0.00000 0.00000 1.82386
A1 2.09567 0.00000 0.00000 0.00001 0.00001 2.09568
A2 2.08400 0.00000 0.00000 -0.00001 -0.00001 2.08400
A3 2.10349 0.00000 0.00000 0.00000 0.00000 2.10349
A4 2.10886 0.00000 0.00000 0.00001 0.00001 2.10887
A5 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579
A6 2.08853 0.00000 0.00000 -0.00001 -0.00001 2.08852
A7 2.08289 -0.00001 0.00000 -0.00002 -0.00002 2.08287
A8 2.04176 0.00000 0.00000 -0.00001 -0.00001 2.04175
A9 2.15853 0.00001 0.00000 0.00003 0.00003 2.15856
A10 2.08849 0.00000 0.00000 0.00001 0.00001 2.08850
A11 2.09580 0.00000 0.00000 0.00001 0.00001 2.09581
A12 2.09890 0.00000 0.00000 -0.00002 -0.00002 2.09888
A13 2.11892 0.00000 0.00000 0.00000 0.00000 2.11893
A14 2.08383 0.00000 0.00000 -0.00001 -0.00001 2.08382
A15 2.08043 0.00000 0.00000 0.00000 0.00000 2.08044
A16 2.07153 0.00000 0.00000 -0.00001 -0.00001 2.07152
A17 2.14056 0.00000 0.00000 0.00000 0.00000 2.14056
A18 2.07109 0.00000 0.00000 0.00000 0.00000 2.07110
A19 1.95026 0.00000 0.00000 0.00002 0.00002 1.95028
A20 1.95243 0.00000 0.00000 0.00000 0.00000 1.95244
A21 1.96447 0.00000 0.00000 0.00001 0.00001 1.96447
A22 1.85928 0.00000 0.00000 -0.00001 -0.00001 1.85927
A23 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86545
A24 1.86559 0.00000 0.00000 -0.00001 -0.00001 1.86558
A25 2.24905 0.00000 0.00000 0.00002 0.00002 2.24907
A26 2.04334 0.00000 0.00000 0.00002 0.00002 2.04337
A27 1.99072 -0.00001 0.00000 -0.00004 -0.00004 1.99068
A28 1.99178 0.00000 0.00000 0.00001 0.00001 1.99178
A29 2.19239 0.00000 0.00000 -0.00002 -0.00002 2.19237
A30 2.09901 0.00000 0.00000 0.00001 0.00001 2.09902
A31 1.91485 0.00000 0.00000 -0.00001 -0.00001 1.91484
A32 1.85643 0.00000 0.00000 -0.00002 -0.00002 1.85641
A33 1.91607 0.00000 0.00000 0.00002 0.00002 1.91610
A34 1.89762 0.00000 0.00000 -0.00001 -0.00001 1.89762
A35 1.94977 0.00000 0.00000 0.00002 0.00002 1.94978
A36 1.92670 0.00000 0.00000 -0.00001 -0.00001 1.92669
A37 1.83983 0.00000 0.00000 0.00000 0.00000 1.83984
A38 1.92177 0.00000 0.00000 0.00001 0.00001 1.92178
A39 1.92607 0.00000 0.00000 -0.00001 -0.00001 1.92606
A40 1.93379 0.00000 0.00000 0.00001 0.00001 1.93379
A41 1.91922 0.00000 0.00000 -0.00001 -0.00001 1.91921
A42 1.92180 0.00000 0.00000 0.00000 0.00000 1.92180
A43 2.08620 0.00000 0.00000 -0.00001 -0.00001 2.08619
A44 2.01844 0.00000 0.00000 0.00000 0.00000 2.01845
A45 2.16655 0.00000 0.00000 0.00000 0.00000 2.16656
A46 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817
A47 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649
A48 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755
A49 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914
A50 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555
A51 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381
A52 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382
A53 2.08613 0.00000 0.00000 0.00000 0.00000 2.08614
A54 2.11759 0.00000 0.00000 0.00000 0.00000 2.11759
A55 2.07945 0.00000 0.00000 0.00000 0.00000 2.07945
A56 2.10349 0.00000 0.00000 0.00000 0.00000 2.10349
A57 2.08617 0.00000 0.00000 0.00000 0.00000 2.08617
A58 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352
A59 2.08652 0.00000 0.00000 0.00001 0.00001 2.08653
A60 2.09818 0.00000 0.00000 -0.00001 -0.00001 2.09817
A61 2.09849 0.00000 0.00000 0.00000 0.00000 2.09849
A62 1.89679 0.00000 0.00000 0.00003 0.00003 1.89682
A63 3.16920 0.00000 0.00000 -0.00001 -0.00001 3.16919
A64 3.14039 0.00000 0.00000 -0.00001 -0.00001 3.14039
A65 3.12905 0.00000 0.00000 0.00000 0.00000 3.12905
A66 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102
D1 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004
D2 3.13940 0.00000 0.00000 0.00000 0.00000 3.13939
D3 -3.13476 0.00000 0.00000 -0.00004 -0.00004 -3.13479
D4 0.00466 0.00000 0.00000 -0.00002 -0.00002 0.00464
 D5 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057
D6 -3.13980 0.00000 0.00000 -0.00001 -0.00001 -3.13981
D7 3.13522 0.00000 0.00000 0.00003 0.00003 3.13525
D8 -0.00515 0.00000 0.00000 0.00001 0.00001 -0.00513
D9 2.07851 0.00000 0.00000 0.00008 0.00008 2.07859
D10 -2.12170 0.00000 0.00000 0.00008 0.00008 -2.12162
D11 -0.02073 0.00000 0.00000 0.00007 0.00007 -0.02066
D12 -1.05619 0.00000 0.00000 0.00005 0.00005 -1.05613
D13 1.02678 0.00000 0.00000 0.00006 0.00006 1.02684
D14 3.12775 0.00000 0.00000 0.00005 0.00005 3.12780
D15 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00015
D16 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156
D17 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13958
D18 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213
D19 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020
D20 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106
D21 3.14127 0.00000 0.00000 -0.00001 -0.00001 3.14126
D22 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066
D23 -3.10698 0.00000 0.00000 -0.00014 -0.00014 -3.10712
D24 0.02096 0.00000 0.00000 0.00002 0.00002 0.02098
D25 0.03474 0.00000 0.00000 -0.00014 -0.00014 0.03460
D26 -3.12051 0.00000 0.00000 0.00002 0.00002 -3.12049
D27 0.00077 0.00000 0.00000 -0.00001 -0.00001 0.00076
D28 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100
D29 -3.14049 0.00000 0.00000 -0.00001 -0.00001 -3.14050
D30 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093
D31 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00094
D32 3.13947 0.00000 0.00000 0.00002 0.00002 3.13949
D33 3.14082 0.00000 0.00000 0.00000 0.00000 3.14081
D34 -0.00195 0.00000 0.00000 0.00001 0.00001 -0.00194
D35 3.12340 0.00000 0.00000 0.00008 0.00008 3.12348
D36 -0.01285 0.00000 0.00000 0.00003 0.00003 -0.01282
D37 -0.00487 0.00000 0.00000 -0.00008 -0.00008 -0.00495
D38 -3.14113 0.00000 0.00000 -0.00012 -0.00012 -3.14125
D39 2.13807 0.00000 0.00000 0.00001 0.00001 2.13808
D40 -2.09560 0.00000 0.00000 -0.00001 -0.00001 -2.09561
D41 -0.01093 0.00000 0.00000 -0.00001 -0.00001 -0.01095
D42 -1.00855 0.00000 0.00000 0.00005 0.00005 -1.00849
D43 1.04097 0.00000 0.00000 0.00003 0.00003 1.04100
D44 3.12564 0.00000 0.00000 0.00003 0.00003 3.12566
D45 3.07997 0.00000 0.00000 -0.00003 -0.00003 3.07994
D46 0.99343 0.00000 0.00000 -0.00004 -0.00004 0.99339
D47 -1.13172 0.00000 0.00000 -0.00004 -0.00004 -1.13176
D48 1.05636 0.00000 0.00000 0.00000 0.00000 1.05636
D49 -1.03018 0.00000 0.00000 -0.00001 -0.00001 -1.03019
D50 3.12786 0.00000 0.00000 -0.00001 -0.00001 3.12785
D51 -1.07421 0.00000 0.00000 0.00001 0.00001 -1.07421
D52 3.12243 0.00000 0.00000 -0.00001 -0.00001 3.12243
D53 0.99728 0.00000 0.00000 -0.00001 -0.00001 0.99728
D54 3.07946 0.00000 0.00000 0.00013 0.00013 3.07959
D55 0.95115 0.00000 0.00000 0.00011 0.00011 0.95127
D56 -1.16263 0.00000 0.00000 0.00012 0.00012 -1.16251
D57 3.06740 0.00000 0.00000 -0.00007 -0.00007 3.06733
D58 -1.13723 0.00000 0.00000 -0.00005 -0.00005 -1.13728
D59 0.99133 0.00000 0.00000 -0.00005 -0.00005 0.99127
D60 -3.08473 0.00000 0.00000 -0.00001 -0.00001 -3.08475
D61 0.06272 0.00000 0.00000 -0.00001 -0.00001 0.06270
D62 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902
D63 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347
 D64 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00304
D65 3.13946 0.00000 0.00000 0.00000 0.00000 3.13945
D66 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912
D67 0.00112 0.00000 0.00000 0.00000 0.00000 0.00113
D68 0.00363 0.00000 0.00000 0.00000 0.00000 0.00364
D69 -3.13436 0.00000 0.00000 0.00000 0.00000 -3.13436
D70 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007
D71 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017
D72 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061
D73 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050
D74 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253
D75 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13896
D76 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055
D77 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114
D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115
D79 3.14124 0.00000 0.00000 0.00000 0.00000 3.14123
D80 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692
D81 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388
D82 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192
D83 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958
D84 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888
D85 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.000716 0.001800 YES
RMS Displacement 0.000168 0.001200 YES
Predicted change in Energy=-3.685459D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3826 -DE/DX = 0.0 !
! R2 R(1,6) 1.4115 -DE/DX = 0.0 !
! R3 R(1,7) 1.5096 -DE/DX = 0.0 !
! R4 R(2,3) 1.4061 -DE/DX = 0.0 !
! R5 R(2,28) 1.0819 -DE/DX = 0.0 !
! R6 R(3,4) 1.4007 -DE/DX = 0.0 !
! R7 R(3,13) 1.3975 -DE/DX = 0.0 !
! R8 R(4,5) 1.3878 -DE/DX = 0.0 !
! R9 R(4,29) 1.0782 -DE/DX = 0.0 !
! R10 R(5,6) 1.3999 -DE/DX = 0.0 !
! R11 R(5,30) 1.0823 -DE/DX = 0.0 !
! R12 R(6,8) 1.4276 -DE/DX = 0.0 !
! R13 R(7,10) 1.3556 -DE/DX = 0.0 !
! R14 R(7,11) 1.3552 -DE/DX = 0.0 !
! R15 R(7,12) 1.3467 -DE/DX = 0.0 !
! R16 R(8,9) 1.1561 -DE/DX = 0.0 !
! R17 R(13,14) 1.3659 -DE/DX = 0.0 !
! R18 R(13,31) 1.0146 -DE/DX = 0.0 !
! R19 R(14,15) 1.5332 -DE/DX = 0.0 !
! R20 R(14,16) 1.2217 -DE/DX = 0.0 !
! R21 R(15,17) 1.5263 -DE/DX = 0.0 !
! R22 R(15,18) 1.0967 -DE/DX = 0.0 !
! R23 R(15,32) 1.4208 -DE/DX = 0.0 !
! R24 R(17,19) 1.4333 -DE/DX = 0.0 !
! R25 R(17,33) 1.0918 -DE/DX = 0.0 !
! R26 R(17,34) 1.0944 -DE/DX = 0.0 !
! R27 R(19,20) 1.3587 -DE/DX = 0.0 !
! R28 R(20,21) 1.403 -DE/DX = 0.0 !
! R29 R(20,23) 1.3997 -DE/DX = 0.0 !
! R30 R(21,22) 1.3822 -DE/DX = 0.0 !
! R31 R(21,35) 1.0828 -DE/DX = 0.0 !
! R32 R(22,25) 1.4073 -DE/DX = 0.0 !
! R33 R(22,36) 1.0827 -DE/DX = 0.0 !
! R34 R(23,24) 1.39 -DE/DX = 0.0 !
! R35 R(23,37) 1.0808 -DE/DX = 0.0 !
! R36 R(24,25) 1.401 -DE/DX = 0.0 !
! R37 R(24,38) 1.0828 -DE/DX = 0.0 !
! R38 R(25,26) 1.4265 -DE/DX = 0.0 !
! R39 R(26,27) 1.1574 -DE/DX = 0.0 !
! R40 R(32,39) 0.9651 -DE/DX = 0.0 !
! A1 A(2,1,6) 120.073 -DE/DX = 0.0 !
! A2 A(2,1,7) 119.4046 -DE/DX = 0.0 !
! A3 A(6,1,7) 120.5212 -DE/DX = 0.0 !
! A4 A(1,2,3) 120.829 -DE/DX = 0.0 !
! A5 A(1,2,28) 119.507 -DE/DX = 0.0 !
! A6 A(3,2,28) 119.6638 -DE/DX = 0.0 !
! A7 A(2,3,4) 119.3411 -DE/DX = 0.0 !
! A8 A(2,3,13) 116.9841 -DE/DX = 0.0 !
! A9 A(4,3,13) 123.6748 -DE/DX = 0.0 !
! A10 A(3,4,5) 119.6614 -DE/DX = 0.0 !
! A11 A(3,4,29) 120.0807 -DE/DX = 0.0 !
! A12 A(5,4,29) 120.2578 -DE/DX = 0.0 !
! A13 A(4,5,6) 121.4053 -DE/DX = 0.0 !
! A14 A(4,5,30) 119.3947 -DE/DX = 0.0 !
! A15 A(6,5,30) 119.2 -DE/DX = 0.0 !
! A16 A(1,6,5) 118.6901 -DE/DX = 0.0 !
! A17 A(1,6,8) 122.645 -DE/DX = 0.0 !
! A18 A(5,6,8) 118.6648 -DE/DX = 0.0 !
! A19 A(1,7,10) 111.7418 -DE/DX = 0.0 !
! A20 A(1,7,11) 111.8663 -DE/DX = 0.0 !
! A21 A(1,7,12) 112.5556 -DE/DX = 0.0 !
! A22 A(10,7,11) 106.5289 -DE/DX = 0.0 !
! A23 A(10,7,12) 106.883 -DE/DX = 0.0 !
! A24 A(11,7,12) 106.8904 -DE/DX = 0.0 !
! A25 A(3,13,14) 128.8613 -DE/DX = 0.0 !
! A26 A(3,13,31) 117.075 -DE/DX = 0.0 !
! A27 A(14,13,31) 114.0596 -DE/DX = 0.0 !
! A28 A(13,14,15) 114.1203 -DE/DX = 0.0 !
! A29 A(13,14,16) 125.6148 -DE/DX = 0.0 !
! A30 A(15,14,16) 120.2642 -DE/DX = 0.0 !
! A31 A(14,15,17) 109.7129 -DE/DX = 0.0 !
! A32 A(14,15,18) 106.3654 -DE/DX = 0.0 !
! A33 A(14,15,32) 109.7828 -DE/DX = 0.0 !
! A34 A(17,15,18) 108.7258 -DE/DX = 0.0 !
! A35 A(17,15,32) 111.7135 -DE/DX = 0.0 !
! A36 A(18,15,32) 110.3916 -DE/DX = 0.0 !
! A37 A(15,17,19) 105.4147 -DE/DX = 0.0 !
! A38 A(15,17,33) 110.1092 -DE/DX = 0.0 !
! A39 A(15,17,34) 110.3557 -DE/DX = 0.0 !
! A40 A(19,17,33) 110.7978 -DE/DX = 0.0 !
! A41 A(19,17,34) 109.963 -DE/DX = 0.0 !
! A42 A(33,17,34) 110.111 -DE/DX = 0.0 !
! A43 A(17,19,20) 119.5304 -DE/DX = 0.0 !
! A44 A(19,20,21) 115.6483 -DE/DX = 0.0 !
! A45 A(19,20,23) 124.1344 -DE/DX = 0.0 !
! A46 A(21,20,23) 120.2165 -DE/DX = 0.0 !
! A47 A(20,21,22) 120.1199 -DE/DX = 0.0 !
! A48 A(20,21,35) 119.035 -DE/DX = 0.0 !
! A49 A(22,21,35) 120.8451 -DE/DX = 0.0 !
! A50 A(21,22,25) 120.0664 -DE/DX = 0.0 !
! A51 A(21,22,36) 119.9664 -DE/DX = 0.0 !
! A52 A(25,22,36) 119.9671 -DE/DX = 0.0 !
! A53 A(20,23,24) 119.5267 -DE/DX = 0.0 !
! A54 A(20,23,37) 121.3292 -DE/DX = 0.0 !
! A55 A(24,23,37) 119.1438 -DE/DX = 0.0 !
! A56 A(23,24,25) 120.5213 -DE/DX = 0.0 !
! A57 A(23,24,38) 119.5288 -DE/DX = 0.0 !
! A58 A(25,24,38) 119.9498 -DE/DX = 0.0 !
! A59 A(22,25,24) 119.5487 -DE/DX = 0.0 !
! A60 A(22,25,26) 120.2168 -DE/DX = 0.0 !
! A61 A(24,25,26) 120.2344 -DE/DX = 0.0 !
! A62 A(15,32,39) 108.6779 -DE/DX = 0.0 !
! A63 L(6,8,9,10,-1) 181.582 -DE/DX = 0.0 !
! A64 L(25,26,27,36,-1) 179.9313 -DE/DX = 0.0 !
! A65 L(6,8,9,10,-2) 179.2814 -DE/DX = 0.0 !
! A66 L(25,26,27,36,-2) 179.9671 -DE/DX = 0.0 !
! D1 D(6,1,2,3) -0.0013 -DE/DX = 0.0 !
! D2 D(6,1,2,28) 179.8741 -DE/DX = 0.0 !
! D3 D(7,1,2,3) -179.6083 -DE/DX = 0.0 !
! D4 D(7,1,2,28) 0.2672 -DE/DX = 0.0 !
! D5 D(2,1,6,5) 0.0326 -DE/DX = 0.0 !
! D6 D(2,1,6,8) -179.8973 -DE/DX = 0.0 !
! D7 D(7,1,6,5) 179.635 -DE/DX = 0.0 !
! D8 D(7,1,6,8) -0.2949 -DE/DX = 0.0 !
! D9 D(2,1,7,10) 119.0901 -DE/DX = 0.0 !
! D10 D(2,1,7,11) -121.5645 -DE/DX = 0.0 !
! D11 D(2,1,7,12) -1.1879 -DE/DX = 0.0 !
! D12 D(6,1,7,10) -60.515 -DE/DX = 0.0 !
! D13 D(6,1,7,11) 58.8304 -DE/DX = 0.0 !
! D14 D(6,1,7,12) 179.207 -DE/DX = 0.0 !
! D15 D(1,2,3,4) -0.0095 -DE/DX = 0.0 !
! D16 D(1,2,3,13) 179.9972 -DE/DX = 0.0 !
! D17 D(28,2,3,4) -179.8848 -DE/DX = 0.0 !
! D18 D(28,2,3,13) 0.1219 -DE/DX = 0.0 !
! D19 D(2,3,4,5) -0.0114 -DE/DX = 0.0 !
! D20 D(2,3,4,29) 179.9694 -DE/DX = 0.0 !
! D21 D(13,3,4,5) 179.9814 -DE/DX = 0.0 !
! D22 D(13,3,4,29) -0.0378 -DE/DX = 0.0 !
! D23 D(2,3,13,14) -178.0166 -DE/DX = 0.0 !
! D24 D(2,3,13,31) 1.2008 -DE/DX = 0.0 !
! D25 D(4,3,13,14) 1.9904 -DE/DX = 0.0 !
! D26 D(4,3,13,31) -178.7921 -DE/DX = 0.0 !
! D27 D(3,4,5,6) 0.0439 -DE/DX = 0.0 !
! D28 D(3,4,5,30) -179.9658 -DE/DX = 0.0 !
! D29 D(29,4,5,6) -179.9369 -DE/DX = 0.0 !
! D30 D(29,4,5,30) 0.0534 -DE/DX = 0.0 !
! D31 D(4,5,6,1) -0.0542 -DE/DX = 0.0 !
! D32 D(4,5,6,8) 179.8785 -DE/DX = 0.0 !
! D33 D(30,5,6,1) 179.9555 -DE/DX = 0.0 !
! D34 D(30,5,6,8) -0.1118 -DE/DX = 0.0 !
! D35 D(3,13,14,15) 178.9578 -DE/DX = 0.0 !
! D36 D(3,13,14,16) -0.7365 -DE/DX = 0.0 !
! D37 D(31,13,14,15) -0.2792 -DE/DX = 0.0 !
! D38 D(31,13,14,16) -179.9734 -DE/DX = 0.0 !
! D39 D(13,14,15,17) 122.5023 -DE/DX = 0.0 !
! D40 D(13,14,15,18) -120.0689 -DE/DX = 0.0 !
! D41 D(13,14,15,32) -0.6265 -DE/DX = 0.0 !
! D42 D(16,14,15,17) -57.7855 -DE/DX = 0.0 !
! D43 D(16,14,15,18) 59.6433 -DE/DX = 0.0 !
! D44 D(16,14,15,32) 179.0858 -DE/DX = 0.0 !
! D45 D(14,15,17,19) 176.469 -DE/DX = 0.0 !
! D46 D(14,15,17,33) 56.9191 -DE/DX = 0.0 !
! D47 D(14,15,17,34) -64.8429 -DE/DX = 0.0 !
! D48 D(18,15,17,19) 60.5251 -DE/DX = 0.0 !
! D49 D(18,15,17,33) -59.0248 -DE/DX = 0.0 !
! D50 D(18,15,17,34) 179.2132 -DE/DX = 0.0 !
! D51 D(32,15,17,19) -61.5479 -DE/DX = 0.0 !
! D52 D(32,15,17,33) 178.9022 -DE/DX = 0.0 !
! D53 D(32,15,17,34) 57.1402 -DE/DX = 0.0 !
! D54 D(14,15,32,39) 176.44 -DE/DX = 0.0 !
! D55 D(17,15,32,39) 54.4971 -DE/DX = 0.0 !
! D56 D(18,15,32,39) -66.6135 -DE/DX = 0.0 !
! D57 D(15,17,19,20) 175.749 -DE/DX = 0.0 !
! D58 D(33,17,19,20) -65.1584 -DE/DX = 0.0 !
! D59 D(34,17,19,20) 56.7988 -DE/DX = 0.0 !
! D60 D(17,19,20,21) -176.7421 -DE/DX = 0.0 !
! D61 D(17,19,20,23) 3.5935 -DE/DX = 0.0 !
! D62 D(19,20,21,22) -179.8525 -DE/DX = 0.0 !
! D63 D(19,20,21,35) 0.1991 -DE/DX = 0.0 !
! D64 D(23,20,21,22) -0.1739 -DE/DX = 0.0 !
! D65 D(23,20,21,35) 179.8777 -DE/DX = 0.0 !
! D66 D(19,20,23,24) 179.8581 -DE/DX = 0.0 !
! D67 D(19,20,23,37) 0.0644 -DE/DX = 0.0 !
! D68 D(21,20,23,24) 0.2081 -DE/DX = 0.0 !
! D69 D(21,20,23,37) -179.5856 -DE/DX = 0.0 !
! D70 D(20,21,22,25) -0.0039 -DE/DX = 0.0 !
! D71 D(20,21,22,36) -179.9187 -DE/DX = 0.0 !
! D72 D(35,21,22,25) 179.9436 -DE/DX = 0.0 !
! D73 D(35,21,22,36) 0.0288 -DE/DX = 0.0 !
! D74 D(21,22,25,24) 0.145 -DE/DX = 0.0 !
! D75 D(21,22,25,26) -179.8496 -DE/DX = 0.0 !
! D76 D(36,22,25,24) -179.9401 -DE/DX = 0.0 !
! D77 D(36,22,25,26) 0.0653 -DE/DX = 0.0 !
! D78 D(20,23,24,25) -0.0658 -DE/DX = 0.0 !
! D79 D(20,23,24,38) 179.9796 -DE/DX = 0.0 !
! D80 D(37,23,24,25) 179.7324 -DE/DX = 0.0 !
! D81 D(37,23,24,38) -0.2221 -DE/DX = 0.0 !
! D82 D(23,24,25,22) -0.11 -DE/DX = 0.0 !
! D83 D(23,24,25,26) 179.8846 -DE/DX = 0.0 !
! D84 D(38,24,25,22) 179.8443 -DE/DX = 0.0 !
! D85 D(38,24,25,26) -0.1611 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -4.542532 -0.281001 -0.234199
 2 6 0 -3.244474 -0.584317 0.132785
3 6 0 -2.318815 0.435405 0.416238
4 6 0 -2.722141 1.773575 0.323891
5 6 0 -4.025814 2.074060 -0.045209
6 6 0 -4.954524 1.065715 -0.328640
7 6 0 -5.512229 -1.401419 -0.522700
8 6 0 -6.280810 1.441033 -0.700211
9 7 0 -7.345938 1.778438 -0.997161
10 9 0 -6.574647 -1.375155 0.318811
11 9 0 -6.013717 -1.323884 -1.779351
12 9 0 -4.947103 -2.617796 -0.401294
13 7 0 -1.029064 0.038090 0.779249
14 6 0 0.037495 0.812754 1.137118
15 6 0 1.297424 0.016603 1.496993
16 8 0 0.044470 2.033344 1.189670
17 6 0 2.454306 0.451042 0.601218
18 1 0 1.539872 0.274401 2.535062
19 8 0 3.593900 -0.282214 1.068224
20 6 0 4.775974 -0.175287 0.406955
21 6 0 5.817408 -0.981608 0.890441
22 6 0 7.060867 -0.943678 0.288057
23 6 0 4.991222 0.673849 -0.684696
24 6 0 6.242615 0.709190 -1.288793
25 6 0 7.285621 -0.095775 -0.812444
26 6 0 8.566796 -0.056450 -1.438597
27 7 0 9.606578 -0.025880 -1.946048
28 1 0 -2.939057 -1.619749 0.204295
29 1 0 -2.022293 2.565002 0.539073
30 1 0 -4.332698 3.109591 -0.115755
31 1 0 -0.840479 -0.958732 0.796140
32 8 0 1.036423 -1.375117 1.380556
33 1 0 2.619472 1.526126 0.696319
34 1 0 2.245832 0.193169 -0.441708
35 1 0 5.630301 -1.629953 1.737301
36 1 0 7.862395 -1.567943 0.662374
37 1 0 4.203769 1.307480 -1.067657
38 1 0 6.409074 1.365819 -2.133498
39 1 0 1.853298 -1.858477 1.555428
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.382618 0.000000
3 C 2.425123 1.406067 0.000000
4 C 2.801173 2.422604 1.400678 0.000000
5 C 2.418476 2.776534 2.410803 1.387836 0.000000
6 C 1.411489 2.420700 2.810533 2.431131 1.399855
7 C 1.509597 2.498005 3.801765 4.310672 3.810037
8 C 2.490819 3.743696 4.237352 3.717996 2.432028
9 N 3.561248 4.866353 5.391976 4.808815 3.466530
10 F 2.373286 3.427839 4.625984 4.975573 4.304201
11 F 2.374760 3.445567 4.644137 4.985213 4.301747
12 F 2.377438 2.705406 4.110753 4.975991 4.794693
13 N 3.670607 2.390261 1.397531 2.466935 3.715564
14 C 4.904432 3.705646 2.492841 3.033168 4.415798
15 C 6.098416 4.780273 3.797448 4.540927 5.911715
16 O 5.331433 4.334317 2.955795 2.910531 4.253680
17 C 7.084458 5.810980 4.776730 5.349917 6.711483
18 H 6.706185 5.422020 4.405088 5.030065 6.393233
19 O 8.240014 6.908666 5.991683 6.683762 8.053062
20 C 9.341135 8.035550 7.121030 7.747689 9.095905
21 C 10.444330 9.102175 8.272298 8.990879 10.348989
22 C 11.634035 10.312774 9.481389 10.153423 11.494882
23 C 9.592036 8.371257 7.396320 7.856374 9.147485
24 C 10.881730 9.679819 8.733852 9.170633 10.433121
25 C 11.843727 10.583715 9.697268 10.244073 11.543197
26 C 13.166453 11.927027 11.053455 11.571320 12.847351
27 N 14.254572 13.030078 12.165861 12.664437 13.923543
28 H 2.134398 1.081902 2.157146 3.402353 3.858435
29 H 3.879341 3.402500 2.153647 1.078168 2.143946
30 H 3.399143 3.858881 3.389692 2.138252 1.082349
31 H 3.902065 2.521789 2.067225 3.350996 4.477952
32 O 5.910098 4.528617 3.932623 5.015736 6.289346
33 H 7.444855 6.257588 5.065056 5.360295 6.708943
34 H 6.808067 5.574763 4.650887 5.269211 6.559612
35 H 10.449546 9.079067 8.318615 9.129349 10.494647
36 H 12.503691 11.162908 10.379356 11.104626 12.453689
37 H 8.928365 7.777936 6.745855 7.079681 8.328210
38 H 11.236415 10.105942 9.140179 9.464888 10.665338
39 H 6.826261 5.443774 4.895526 5.970187 7.251954
6 7 8 9 10
6 C 0.000000
7 C 2.536818 0.000000
8 C 1.427572 2.949875 0.000000
9 N 2.583361 3.701229 1.156079 0.000000
10 F 3.000306 1.355567 3.009263 3.503116 0.000000
11 F 2.989421 1.355239 2.980042 3.465694 2.172454
12 F 3.684235 1.346729 4.282782 5.043445 2.170624
13 N 4.206265 4.885287 5.633639 6.788766 5.741320
14 C 5.208905 6.201370 6.609954 7.746146 7.012631
15 C 6.597001 7.243019 8.017876 9.166928 8.080508
16 O 5.313333 6.753274 6.628095 7.711377 7.495930
17 C 7.492211 8.255936 8.886847 10.018063 9.216113
18 H 7.141719 7.867046 8.543482 9.679687 8.571944
19 O 8.766054 9.311565 10.178745 11.322198 10.254535
20 C 9.836858 10.402633 11.229015 12.358371 11.414204
21 C 11.032326 11.425143 12.440508 13.581405 12.411473
22 C 12.197852 12.607521 13.589108 14.717939 13.642374
23 C 9.959829 10.707729 11.298120 12.390451 11.788756
24 C 11.243884 11.967369 12.558591 13.633676 13.084766
25 C 12.304644 12.867541 13.653660 14.752265 13.965084
26 C 13.613132 14.172747 14.941187 16.024256 15.300025
27 N 14.691265 15.247831 16.003532 17.074652 16.394578
28 H 3.399683 2.682798 4.621021 5.693134 3.645608
29 H 3.405696 5.388832 4.575380 5.596418 6.024722
30 H 2.146955 4.680396 2.630744 3.410053 5.032706
31 H 4.721110 4.874480 6.131488 7.282103 5.769050
32 O 6.691073 6.819671 8.111855 9.266198 7.684770
33 H 7.656888 8.728178 9.009581 10.111426 9.648408
34 H 7.253913 7.920655 8.621346 9.737744 8.991044
35 H 11.116351 11.371711 12.539816 13.692231 12.289743
36 H 13.122183 13.428056 14.523802 15.660323 14.442416
37 H 9.191242 10.101274 10.491866 11.559520 11.193439
38 H 11.509949 12.343814 12.770792 13.808036 13.494583
39 H 7.645067 7.666714 9.063023 10.216105 8.531886
11 12 13 14 15
11 F 0.000000
12 F 2.170464 0.000000
13 N 5.766123 4.878365 0.000000
14 C 7.048984 6.243525 1.365915 0.000000
15 C 8.123061 7.038300 2.434782 1.533228 0.000000
16 O 7.535761 7.005717 2.302598 1.221741 2.394073
17 C 8.973566 8.074878 3.512277 2.501799 1.526278
18 H 8.844511 7.685560 3.120602 2.121605 1.096735
19 O 10.074724 8.975698 4.643048 3.721790 2.355194
20 C 11.068724 10.057701 5.820876 4.895155 3.650386
21 C 12.133444 10.964506 6.922884 6.057060 4.668467
22 C 13.242488 12.143691 8.164075 7.289287 5.966652
23 C 11.238233 10.473087 6.228256 5.279935 4.340033
24 C 12.433492 11.707531 7.589762 6.663279 5.717971
25 C 13.390876 12.496766 8.466723 7.560526 6.419083
26 C 14.639462 13.793548 9.849280 8.952028 7.840076
27 N 15.675019 14.863173 10.979445 10.088437 8.994352
28 H 3.670957 2.322732 2.593661 3.955640 4.721916
29 H 6.035726 6.024965 2.725706 2.769613 4.293305
30 H 5.024846 5.767321 4.598820 5.093500 6.623126
31 H 5.790413 4.588104 1.014645 2.006307 2.452163
32 O 7.726067 6.365675 2.573900 2.417416 1.420762
33 H 9.422497 8.696545 3.941186 2.714739 2.160451
34 H 8.503581 7.722789 3.498532 2.784480 2.165460
35 H 12.167320 10.836554 6.931621 6.132415 4.641413
36 H 14.091418 12.896388 9.036097 8.192811 6.804867
37 H 10.574857 9.979493 5.692535 4.739581 4.085417
38 H 12.715568 12.158638 8.097707 7.183302 6.413253
39 H 8.561336 7.116936 3.536585 3.256931 1.956613
16 17 18 19 20
16 O 0.000000
17 C 2.942323 0.000000
18 H 2.672113 2.146426 0.000000
19 O 4.239695 1.433329 2.584660 0.000000
20 C 5.279945 2.412503 3.899156 1.358679 0.000000
21 C 6.519685 3.666959 4.751805 2.337680 1.403031
22 C 7.674985 4.823248 6.083924 3.614700 2.413565
23 C 5.461852 2.852921 4.736900 2.437067 1.399666
24 C 6.805378 4.241470 6.076734 3.681590 2.410165
25 C 7.808705 5.063502 6.660064 4.147346 2.791341
26 C 9.159971 6.463817 8.079424 5.573582 4.217880
27 N 10.271662 7.607300 9.232674 6.730813 5.375284
28 H 4.818453 5.790862 5.392688 6.724203 7.851703
29 H 2.231019 4.951023 4.681863 6.318882 7.330967
30 H 4.692765 7.324299 7.039333 8.702707 9.696987
31 H 3.144920 3.589020 3.195393 4.493932 5.684171
32 O 3.554999 2.439798 2.075393 2.798692 4.046200
33 H 2.670450 1.091847 2.472514 2.087562 2.762071
34 H 3.300550 1.094374 3.060415 2.079224 2.693995
35 H 6.702324 3.963353 4.581986 2.531994 2.148429
36 H 8.623645 5.772995 6.846568 4.476367 3.395692
37 H 4.787711 2.565005 4.598172 2.731493 2.168063
38 H 7.210910 4.894454 6.833431 4.570803 3.390564
39 H 4.307193 2.570137 2.367929 2.398264 3.562886
21 22 23 24 25
21 C 0.000000
22 C 1.382207 0.000000
23 C 2.429851 2.801084 0.000000
24 C 2.790817 2.426513 1.390024 0.000000
25 C 2.416644 1.407322 2.423408 1.400978 0.000000
26 C 3.720144 2.456894 3.726450 2.451625 1.426542
 27 N 4.828757 3.509163 4.835508 3.505504 2.583948
28 H 8.806458 10.023102 8.303025 9.589388 10.387507
29 H 8.611783 9.740515 7.366374 8.665670 9.774640
30 H 10.989768 12.099809 9.653601 10.907575 12.072493
31 H 6.658594 7.917679 6.234335 7.569619 8.328610
32 O 4.822124 6.137884 4.909579 6.210813 6.745253
33 H 4.068563 5.098294 2.873809 4.211320 5.165257
34 H 3.988844 5.000954 2.797725 4.118022 5.061660
35 H 1.082835 2.148907 3.403233 3.873469 3.405141
36 H 2.139574 1.082713 3.883795 3.408236 2.162183
37 H 3.417295 3.881840 1.080847 2.136292 3.395890
38 H 3.873589 3.409185 2.141998 1.082773 2.156334
39 H 4.114034 5.437082 4.612743 5.826544 6.182562
26 27 28 29 30
26 C 0.000000
27 N 1.157406 0.000000
28 H 11.727218 12.827991 0.000000
29 H 11.086568 12.170421 4.297054 0.000000
30 H 13.348059 14.404325 4.940782 2.462387 0.000000
31 H 9.711075 10.841163 2.278432 3.725516 5.438603
32 O 8.148191 9.291625 4.153056 5.058495 7.153951
33 H 6.514068 7.629579 6.405924 4.759199 7.176315
34 H 6.403958 7.516090 5.530557 4.980403 7.203389
35 H 4.602743 5.652512 8.705407 8.808836 11.187423
36 H 2.682326 3.496283 10.811285 10.714639 13.084537
37 H 4.586274 5.633806 7.823458 6.551854 8.776388
38 H 2.676098 3.492277 10.087936 8.925728 11.067868
39 H 7.568523 8.702419 4.984899 5.968279 8.108088
31 32 33 34 35
31 H 0.000000
32 O 2.009398 0.000000
33 H 4.260956 3.375120 0.000000
34 H 3.519156 2.691252 1.792062 0.000000
35 H 6.573227 4.614751 4.484369 4.418878 0.000000
36 H 8.725196 6.866357 6.087911 5.988847 2.478216
37 H 5.835571 4.818937 2.381053 2.338166 4.304799
38 H 8.157349 6.980450 4.732298 4.644335 4.956231
39 H 2.939812 0.965143 3.575000 2.889963 3.788278
36 37 38 39
36 H 0.000000
37 H 4.964535 0.000000
38 H 4.305346 2.450059 0.000000
39 H 6.082039 4.735881 6.690243 0.000000
Stoichiometry C18H12F3N3O3
Framework group C1[X(C18H12F3N3O3)]
Deg. of freedom 111
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 4.542532 -0.281001 0.234199
2 6 0 3.244474 -0.584317 -0.132785
3 6 0 2.318815 0.435405 -0.416238
4 6 0 2.722141 1.773575 -0.323891
5 6 0 4.025814 2.074060 0.045209
 6 6 0 4.954524 1.065715 0.328640
7 6 0 5.512229 -1.401419 0.522700
8 6 0 6.280810 1.441033 0.700211
9 7 0 7.345938 1.778438 0.997161
10 9 0 6.574647 -1.375155 -0.318811
11 9 0 6.013717 -1.323884 1.779351
12 9 0 4.947103 -2.617796 0.401294
13 7 0 1.029064 0.038090 -0.779249
14 6 0 -0.037495 0.812754 -1.137118
15 6 0 -1.297424 0.016603 -1.496993
16 8 0 -0.044470 2.033344 -1.189670
17 6 0 -2.454306 0.451042 -0.601218
18 1 0 -1.539872 0.274401 -2.535062
19 8 0 -3.593900 -0.282214 -1.068224
20 6 0 -4.775974 -0.175287 -0.406955
21 6 0 -5.817408 -0.981608 -0.890441
22 6 0 -7.060867 -0.943678 -0.288057
23 6 0 -4.991222 0.673849 0.684696
24 6 0 -6.242615 0.709190 1.288793
25 6 0 -7.285621 -0.095775 0.812444
26 6 0 -8.566796 -0.056450 1.438597
27 7 0 -9.606578 -0.025880 1.946048
28 1 0 2.939057 -1.619749 -0.204295
29 1 0 2.022293 2.565002 -0.539073
30 1 0 4.332698 3.109591 0.115755
31 1 0 0.840479 -0.958732 -0.796140
32 8 0 -1.036423 -1.375117 -1.380556
33 1 0 -2.619472 1.526126 -0.696319
34 1 0 -2.245832 0.193169 0.441708
35 1 0 -5.630301 -1.629953 -1.737301
36 1 0 -7.862395 -1.567943 -0.662374
37 1 0 -4.203769 1.307480 1.067657
38 1 0 -6.409074 1.365819 2.133498
39 1 0 -1.853298 -1.858477 -1.555428
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5359586 0.0489133 0.0479093
1\1\GINC-ELMO5-16\FOpt\RB3LYP\6-311++G(d,p)\C18H12F3N3O3\FKRALIK\20-Ju
l-2021\0\\# opt freq=vcd b3lyp/6-311++g(d,p) scrf=(cpcm,solvent=methan
ol)\\Title Card Required\\0,1\C,-4.542532,-0.281001,-0.234199\C,-3.244
474,-0.584317,0.132785\C,-2.318815,0.435405,0.416238\C,-2.722141,1.773
575,0.323891\C,-4.025814,2.07406,-0.045209\C,-4.954524,1.065715,-0.328
64\C,-5.512229,-1.401419,-0.5227\C,-6.28081,1.441033,-0.700211\N,-7.34
5938,1.778438,-0.997161\F,-6.574647,-1.375155,0.318811\F,-6.013717,-1.
323884,-1.779351\F,-4.947103,-2.617796,-0.401294\N,-1.029064,0.03809,0
.779249\C,0.037495,0.812754,1.137118\C,1.297424,0.016603,1.496993\O,0.
04447,2.033344,1.18967\C,2.454306,0.451042,0.601218\H,1.539872,0.27440
1,2.535062\O,3.5939,-0.282214,1.068224\C,4.775974,-0.175287,0.406955\C
,5.817408,-0.981608,0.890441\C,7.060867,-0.943678,0.288057\C,4.991222,
0.673849,-0.684696\C,6.242615,0.70919,-1.288793\C,7.285621,-0.095775,-
0.812444\C,8.566796,-0.05645,-1.438597\N,9.606578,-0.02588,-1.946048\H
,-2.939057,-1.619749,0.204295\H,-2.022293,2.565002,0.539073\H,-4.33269
8,3.109591,-0.115755\H,-0.840479,-0.958732,0.79614\O,1.036423,-1.37511
7,1.380556\H,2.619472,1.526126,0.696319\H,2.245832,0.193169,-0.441708\
H,5.630301,-1.629953,1.737301\H,7.862395,-1.567943,0.662374\H,4.203769
,1.30748,-1.067657\H,6.409074,1.365819,-2.133498\H,1.853298,-1.858477,
1.555428\\Version=ES64L-G09RevD.01\State=1-A\HF=-1383.002431\RMSD=2.40
9e-09\RMSF=6.928e-06\Dipole=1.3127502,-0.8794665,1.744793\Quadrupole=-
79.6548995,41.7639149,37.8909846,0.8826891,11.3296679,-5.1945707\PG=C0
1 [X(C18H12F3N3O3)]\\@
 THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK
FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE.
INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES.
THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST.

-- THE AZHAR BOOK SHAMRA I:4

CHILDREN OF DUNE, BY FRANK HERBERT
Job cpu time: 0 days 1 hours 15 minutes 38.5 seconds.
File lengths (MBytes): RWF= 332 Int= 0 D2E= 0 Chk= 31 Scr=
1
Normal termination of Gaussian 09 at Tue Jul 20 17:17:35 2021.
Link1: Proceeding to internal job step number 2.
----------------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(d,p) F
req
----------------------------------------------------------------------
1/10=4,29=7,30=1,38=1,40=1/1,3;
2/12=2,40=1/2;
3/5=4,6=6,7=1111,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=3,74=-
5,116=1,140=1/1,2,3;
4/5=101/1;
5/5=2,53=3,98=1/2;
8/6=4,10=90,11=11/1;
10/15=4,46=1/2;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1,46=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
Structure from the checkpoint file: "ost1.chk"
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file.
C,0,-4.542532,-0.281001,-0.234199
C,0,-3.244474,-0.584317,0.132785
C,0,-2.318815,0.435405,0.416238
C,0,-2.722141,1.773575,0.323891
C,0,-4.025814,2.07406,-0.045209
C,0,-4.954524,1.065715,-0.32864
C,0,-5.512229,-1.401419,-0.5227
C,0,-6.28081,1.441033,-0.700211
N,0,-7.345938,1.778438,-0.997161
F,0,-6.574647,-1.375155,0.318811
F,0,-6.013717,-1.323884,-1.779351
F,0,-4.947103,-2.617796,-0.401294
N,0,-1.029064,0.03809,0.779249
C,0,0.037495,0.812754,1.137118
C,0,1.297424,0.016603,1.496993
O,0,0.04447,2.033344,1.18967
C,0,2.454306,0.451042,0.601218
H,0,1.539872,0.274401,2.535062
O,0,3.5939,-0.282214,1.068224
C,0,4.775974,-0.175287,0.406955
C,0,5.817408,-0.981608,0.890441
C,0,7.060867,-0.943678,0.288057
C,0,4.991222,0.673849,-0.684696
C,0,6.242615,0.70919,-1.288793
C,0,7.285621,-0.095775,-0.812444
C,0,8.566796,-0.05645,-1.438597
N,0,9.606578,-0.02588,-1.946048
H,0,-2.939057,-1.619749,0.204295
H,0,-2.022293,2.565002,0.539073
H,0,-4.332698,3.109591,-0.115755
H,0,-0.840479,-0.958732,0.79614
O,0,1.036423,-1.375117,1.380556
H,0,2.619472,1.526126,0.696319
H,0,2.245832,0.193169,-0.441708
H,0,5.630301,-1.629953,1.737301
H,0,7.862395,-1.567943,0.662374
H,0,4.203769,1.30748,-1.067657
H,0,6.409074,1.365819,-2.133498
H,0,1.853298,-1.858477,1.555428
Recover connectivity data from disk.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3826 calculate D2E/DX2 analytically !
! R2 R(1,6) 1.4115 calculate D2E/DX2 analytically !
! R3 R(1,7) 1.5096 calculate D2E/DX2 analytically !
! R4 R(2,3) 1.4061 calculate D2E/DX2 analytically !
! R5 R(2,28) 1.0819 calculate D2E/DX2 analytically !
! R6 R(3,4) 1.4007 calculate D2E/DX2 analytically !
! R7 R(3,13) 1.3975 calculate D2E/DX2 analytically !
! R8 R(4,5) 1.3878 calculate D2E/DX2 analytically !
! R9 R(4,29) 1.0782 calculate D2E/DX2 analytically !
! R10 R(5,6) 1.3999 calculate D2E/DX2 analytically !
! R11 R(5,30) 1.0823 calculate D2E/DX2 analytically !
! R12 R(6,8) 1.4276 calculate D2E/DX2 analytically !
! R13 R(7,10) 1.3556 calculate D2E/DX2 analytically !
! R14 R(7,11) 1.3552 calculate D2E/DX2 analytically !
! R15 R(7,12) 1.3467 calculate D2E/DX2 analytically !
! R16 R(8,9) 1.1561 calculate D2E/DX2 analytically !
! R17 R(13,14) 1.3659 calculate D2E/DX2 analytically !
! R18 R(13,31) 1.0146 calculate D2E/DX2 analytically !
! R19 R(14,15) 1.5332 calculate D2E/DX2 analytically !
! R20 R(14,16) 1.2217 calculate D2E/DX2 analytically !
! R21 R(15,17) 1.5263 calculate D2E/DX2 analytically !
! R22 R(15,18) 1.0967 calculate D2E/DX2 analytically !
! R23 R(15,32) 1.4208 calculate D2E/DX2 analytically !
! R24 R(17,19) 1.4333 calculate D2E/DX2 analytically !
! R25 R(17,33) 1.0918 calculate D2E/DX2 analytically !
! R26 R(17,34) 1.0944 calculate D2E/DX2 analytically !
! R27 R(19,20) 1.3587 calculate D2E/DX2 analytically !
! R28 R(20,21) 1.403 calculate D2E/DX2 analytically !
! R29 R(20,23) 1.3997 calculate D2E/DX2 analytically !
! R30 R(21,22) 1.3822 calculate D2E/DX2 analytically !
! R31 R(21,35) 1.0828 calculate D2E/DX2 analytically !
! R32 R(22,25) 1.4073 calculate D2E/DX2 analytically !
! R33 R(22,36) 1.0827 calculate D2E/DX2 analytically !
! R34 R(23,24) 1.39 calculate D2E/DX2 analytically !
! R35 R(23,37) 1.0808 calculate D2E/DX2 analytically !
! R36 R(24,25) 1.401 calculate D2E/DX2 analytically !
! R37 R(24,38) 1.0828 calculate D2E/DX2 analytically !
! R38 R(25,26) 1.4265 calculate D2E/DX2 analytically !
! R39 R(26,27) 1.1574 calculate D2E/DX2 analytically !
! R40 R(32,39) 0.9651 calculate D2E/DX2 analytically !
! A1 A(2,1,6) 120.073 calculate D2E/DX2 analytically !
! A2 A(2,1,7) 119.4046 calculate D2E/DX2 analytically !
! A3 A(6,1,7) 120.5212 calculate D2E/DX2 analytically !
! A4 A(1,2,3) 120.829 calculate D2E/DX2 analytically !
! A5 A(1,2,28) 119.507 calculate D2E/DX2 analytically !
! A6 A(3,2,28) 119.6638 calculate D2E/DX2 analytically !
! A7 A(2,3,4) 119.3411 calculate D2E/DX2 analytically !
! A8 A(2,3,13) 116.9841 calculate D2E/DX2 analytically !
! A9 A(4,3,13) 123.6748 calculate D2E/DX2 analytically !
! A10 A(3,4,5) 119.6614 calculate D2E/DX2 analytically !
! A11 A(3,4,29) 120.0807 calculate D2E/DX2 analytically !
! A12 A(5,4,29) 120.2578 calculate D2E/DX2 analytically !
! A13 A(4,5,6) 121.4053 calculate D2E/DX2 analytically !
! A14 A(4,5,30) 119.3947 calculate D2E/DX2 analytically !
! A15 A(6,5,30) 119.2 calculate D2E/DX2 analytically !
! A16 A(1,6,5) 118.6901 calculate D2E/DX2 analytically !
! A17 A(1,6,8) 122.645 calculate D2E/DX2 analytically !
! A18 A(5,6,8) 118.6648 calculate D2E/DX2 analytically !
! A19 A(1,7,10) 111.7418 calculate D2E/DX2 analytically !
! A20 A(1,7,11) 111.8663 calculate D2E/DX2 analytically !
! A21 A(1,7,12) 112.5556 calculate D2E/DX2 analytically !
! A22 A(10,7,11) 106.5289 calculate D2E/DX2 analytically !
! A23 A(10,7,12) 106.883 calculate D2E/DX2 analytically !
! A24 A(11,7,12) 106.8904 calculate D2E/DX2 analytically !
! A25 A(3,13,14) 128.8613 calculate D2E/DX2 analytically !
! A26 A(3,13,31) 117.075 calculate D2E/DX2 analytically !
! A27 A(14,13,31) 114.0596 calculate D2E/DX2 analytically !
! A28 A(13,14,15) 114.1203 calculate D2E/DX2 analytically !
! A29 A(13,14,16) 125.6148 calculate D2E/DX2 analytically !
! A30 A(15,14,16) 120.2642 calculate D2E/DX2 analytically !
! A31 A(14,15,17) 109.7129 calculate D2E/DX2 analytically !
! A32 A(14,15,18) 106.3654 calculate D2E/DX2 analytically !
! A33 A(14,15,32) 109.7828 calculate D2E/DX2 analytically !
! A34 A(17,15,18) 108.7258 calculate D2E/DX2 analytically !
! A35 A(17,15,32) 111.7135 calculate D2E/DX2 analytically !
! A36 A(18,15,32) 110.3916 calculate D2E/DX2 analytically !
! A37 A(15,17,19) 105.4147 calculate D2E/DX2 analytically !
! A38 A(15,17,33) 110.1092 calculate D2E/DX2 analytically !
! A39 A(15,17,34) 110.3557 calculate D2E/DX2 analytically !
! A40 A(19,17,33) 110.7978 calculate D2E/DX2 analytically !
! A41 A(19,17,34) 109.963 calculate D2E/DX2 analytically !
! A42 A(33,17,34) 110.111 calculate D2E/DX2 analytically !
! A43 A(17,19,20) 119.5304 calculate D2E/DX2 analytically !
! A44 A(19,20,21) 115.6483 calculate D2E/DX2 analytically !
! A45 A(19,20,23) 124.1344 calculate D2E/DX2 analytically !
! A46 A(21,20,23) 120.2165 calculate D2E/DX2 analytically !
! A47 A(20,21,22) 120.1199 calculate D2E/DX2 analytically !
! A48 A(20,21,35) 119.035 calculate D2E/DX2 analytically !
! A49 A(22,21,35) 120.8451 calculate D2E/DX2 analytically !
! A50 A(21,22,25) 120.0664 calculate D2E/DX2 analytically !
! A51 A(21,22,36) 119.9664 calculate D2E/DX2 analytically !
! A52 A(25,22,36) 119.9671 calculate D2E/DX2 analytically !
! A53 A(20,23,24) 119.5267 calculate D2E/DX2 analytically !
! A54 A(20,23,37) 121.3292 calculate D2E/DX2 analytically !
! A55 A(24,23,37) 119.1438 calculate D2E/DX2 analytically !
! A56 A(23,24,25) 120.5213 calculate D2E/DX2 analytically !
! A57 A(23,24,38) 119.5288 calculate D2E/DX2 analytically !
! A58 A(25,24,38) 119.9498 calculate D2E/DX2 analytically !
! A59 A(22,25,24) 119.5487 calculate D2E/DX2 analytically !
! A60 A(22,25,26) 120.2168 calculate D2E/DX2 analytically !
! A61 A(24,25,26) 120.2344 calculate D2E/DX2 analytically !
! A62 A(15,32,39) 108.6779 calculate D2E/DX2 analytically !
! A63 L(6,8,9,10,-1) 181.582 calculate D2E/DX2 analytically !
! A64 L(25,26,27,36,-1) 179.9313 calculate D2E/DX2 analytically !
! A65 L(6,8,9,10,-2) 179.2814 calculate D2E/DX2 analytically !
! A66 L(25,26,27,36,-2) 179.9671 calculate D2E/DX2 analytically !
! D1 D(6,1,2,3) -0.0013 calculate D2E/DX2 analytically !
! D2 D(6,1,2,28) 179.8741 calculate D2E/DX2 analytically !
! D3 D(7,1,2,3) -179.6083 calculate D2E/DX2 analytically !
! D4 D(7,1,2,28) 0.2672 calculate D2E/DX2 analytically !
! D5 D(2,1,6,5) 0.0326 calculate D2E/DX2 analytically !
! D6 D(2,1,6,8) -179.8973 calculate D2E/DX2 analytically !
! D7 D(7,1,6,5) 179.635 calculate D2E/DX2 analytically !
! D8 D(7,1,6,8) -0.2949 calculate D2E/DX2 analytically !
! D9 D(2,1,7,10) 119.0901 calculate D2E/DX2 analytically !
! D10 D(2,1,7,11) -121.5645 calculate D2E/DX2 analytically !
! D11 D(2,1,7,12) -1.1879 calculate D2E/DX2 analytically !
! D12 D(6,1,7,10) -60.515 calculate D2E/DX2 analytically !
! D13 D(6,1,7,11) 58.8304 calculate D2E/DX2 analytically !
! D14 D(6,1,7,12) 179.207 calculate D2E/DX2 analytically !
! D15 D(1,2,3,4) -0.0095 calculate D2E/DX2 analytically !
! D16 D(1,2,3,13) 179.9972 calculate D2E/DX2 analytically !
! D17 D(28,2,3,4) -179.8848 calculate D2E/DX2 analytically !
! D18 D(28,2,3,13) 0.1219 calculate D2E/DX2 analytically !
! D19 D(2,3,4,5) -0.0114 calculate D2E/DX2 analytically !
! D20 D(2,3,4,29) 179.9694 calculate D2E/DX2 analytically !
! D21 D(13,3,4,5) 179.9814 calculate D2E/DX2 analytically !
! D22 D(13,3,4,29) -0.0378 calculate D2E/DX2 analytically !
! D23 D(2,3,13,14) -178.0166 calculate D2E/DX2 analytically !
! D24 D(2,3,13,31) 1.2008 calculate D2E/DX2 analytically !
! D25 D(4,3,13,14) 1.9904 calculate D2E/DX2 analytically !
! D26 D(4,3,13,31) -178.7921 calculate D2E/DX2 analytically !
! D27 D(3,4,5,6) 0.0439 calculate D2E/DX2 analytically !
! D28 D(3,4,5,30) -179.9658 calculate D2E/DX2 analytically !
! D29 D(29,4,5,6) -179.9369 calculate D2E/DX2 analytically !
! D30 D(29,4,5,30) 0.0534 calculate D2E/DX2 analytically !
! D31 D(4,5,6,1) -0.0542 calculate D2E/DX2 analytically !
! D32 D(4,5,6,8) 179.8785 calculate D2E/DX2 analytically !
! D33 D(30,5,6,1) 179.9555 calculate D2E/DX2 analytically !
! D34 D(30,5,6,8) -0.1118 calculate D2E/DX2 analytically !
! D35 D(3,13,14,15) 178.9578 calculate D2E/DX2 analytically !
! D36 D(3,13,14,16) -0.7365 calculate D2E/DX2 analytically !
! D37 D(31,13,14,15) -0.2792 calculate D2E/DX2 analytically !
! D38 D(31,13,14,16) -179.9734 calculate D2E/DX2 analytically !
! D39 D(13,14,15,17) 122.5023 calculate D2E/DX2 analytically !
! D40 D(13,14,15,18) -120.0689 calculate D2E/DX2 analytically !
! D41 D(13,14,15,32) -0.6265 calculate D2E/DX2 analytically !
! D42 D(16,14,15,17) -57.7855 calculate D2E/DX2 analytically !
! D43 D(16,14,15,18) 59.6433 calculate D2E/DX2 analytically !
! D44 D(16,14,15,32) 179.0858 calculate D2E/DX2 analytically !
! D45 D(14,15,17,19) 176.469 calculate D2E/DX2 analytically !
! D46 D(14,15,17,33) 56.9191 calculate D2E/DX2 analytically !
! D47 D(14,15,17,34) -64.8429 calculate D2E/DX2 analytically !
! D48 D(18,15,17,19) 60.5251 calculate D2E/DX2 analytically !
! D49 D(18,15,17,33) -59.0248 calculate D2E/DX2 analytically !
! D50 D(18,15,17,34) 179.2132 calculate D2E/DX2 analytically !
! D51 D(32,15,17,19) -61.5479 calculate D2E/DX2 analytically !
! D52 D(32,15,17,33) 178.9022 calculate D2E/DX2 analytically !
! D53 D(32,15,17,34) 57.1402 calculate D2E/DX2 analytically !
! D54 D(14,15,32,39) 176.44 calculate D2E/DX2 analytically !
! D55 D(17,15,32,39) 54.4971 calculate D2E/DX2 analytically !
! D56 D(18,15,32,39) -66.6135 calculate D2E/DX2 analytically !
! D57 D(15,17,19,20) 175.749 calculate D2E/DX2 analytically !
! D58 D(33,17,19,20) -65.1584 calculate D2E/DX2 analytically !
! D59 D(34,17,19,20) 56.7988 calculate D2E/DX2 analytically !
! D60 D(17,19,20,21) -176.7421 calculate D2E/DX2 analytically !
! D61 D(17,19,20,23) 3.5935 calculate D2E/DX2 analytically !
! D62 D(19,20,21,22) -179.8525 calculate D2E/DX2 analytically !
! D63 D(19,20,21,35) 0.1991 calculate D2E/DX2 analytically !
! D64 D(23,20,21,22) -0.1739 calculate D2E/DX2 analytically !
! D65 D(23,20,21,35) 179.8777 calculate D2E/DX2 analytically !
! D66 D(19,20,23,24) 179.8581 calculate D2E/DX2 analytically !
! D67 D(19,20,23,37) 0.0644 calculate D2E/DX2 analytically !
! D68 D(21,20,23,24) 0.2081 calculate D2E/DX2 analytically !
! D69 D(21,20,23,37) -179.5856 calculate D2E/DX2 analytically !
! D70 D(20,21,22,25) -0.0039 calculate D2E/DX2 analytically !
! D71 D(20,21,22,36) -179.9187 calculate D2E/DX2 analytically !
! D72 D(35,21,22,25) 179.9436 calculate D2E/DX2 analytically !
! D73 D(35,21,22,36) 0.0288 calculate D2E/DX2 analytically !
! D74 D(21,22,25,24) 0.145 calculate D2E/DX2 analytically !
! D75 D(21,22,25,26) -179.8496 calculate D2E/DX2 analytically !
! D76 D(36,22,25,24) -179.9401 calculate D2E/DX2 analytically !
! D77 D(36,22,25,26) 0.0653 calculate D2E/DX2 analytically !
! D78 D(20,23,24,25) -0.0658 calculate D2E/DX2 analytically !
! D79 D(20,23,24,38) 179.9796 calculate D2E/DX2 analytically !
! D80 D(37,23,24,25) 179.7324 calculate D2E/DX2 analytically !
! D81 D(37,23,24,38) -0.2221 calculate D2E/DX2 analytically !
! D82 D(23,24,25,22) -0.11 calculate D2E/DX2 analytically !
! D83 D(23,24,25,26) 179.8846 calculate D2E/DX2 analytically !
! D84 D(38,24,25,22) 179.8443 calculate D2E/DX2 analytically !
! D85 D(38,24,25,26) -0.1611 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
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 -4.542532 -0.281001 -0.234199
2 6 0 -3.244474 -0.584317 0.132785
3 6 0 -2.318815 0.435405 0.416238
4 6 0 -2.722141 1.773575 0.323891
5 6 0 -4.025814 2.074060 -0.045209
6 6 0 -4.954524 1.065715 -0.328640
 7 6 0 -5.512229 -1.401419 -0.522700
8 6 0 -6.280810 1.441033 -0.700211
9 7 0 -7.345938 1.778438 -0.997161
10 9 0 -6.574647 -1.375155 0.318811
11 9 0 -6.013717 -1.323884 -1.779351
12 9 0 -4.947103 -2.617796 -0.401294
13 7 0 -1.029064 0.038090 0.779249
14 6 0 0.037495 0.812754 1.137118
15 6 0 1.297424 0.016603 1.496993
16 8 0 0.044470 2.033344 1.189670
17 6 0 2.454306 0.451042 0.601218
18 1 0 1.539872 0.274401 2.535062
19 8 0 3.593900 -0.282214 1.068224
20 6 0 4.775974 -0.175287 0.406955
21 6 0 5.817408 -0.981608 0.890441
22 6 0 7.060867 -0.943678 0.288057
23 6 0 4.991222 0.673849 -0.684696
24 6 0 6.242615 0.709190 -1.288793
25 6 0 7.285621 -0.095775 -0.812444
26 6 0 8.566796 -0.056450 -1.438597
27 7 0 9.606578 -0.025880 -1.946048
28 1 0 -2.939057 -1.619749 0.204295
29 1 0 -2.022293 2.565002 0.539073
30 1 0 -4.332698 3.109591 -0.115755
31 1 0 -0.840479 -0.958732 0.796140
32 8 0 1.036423 -1.375117 1.380556
33 1 0 2.619472 1.526126 0.696319
34 1 0 2.245832 0.193169 -0.441708
35 1 0 5.630301 -1.629953 1.737301
36 1 0 7.862395 -1.567943 0.662374
37 1 0 4.203769 1.307480 -1.067657
38 1 0 6.409074 1.365819 -2.133498
39 1 0 1.853298 -1.858477 1.555428
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.382618 0.000000
3 C 2.425123 1.406067 0.000000
4 C 2.801173 2.422604 1.400678 0.000000
5 C 2.418476 2.776534 2.410803 1.387836 0.000000
6 C 1.411489 2.420700 2.810533 2.431131 1.399855
7 C 1.509597 2.498005 3.801765 4.310672 3.810037
8 C 2.490819 3.743696 4.237352 3.717996 2.432028
9 N 3.561248 4.866353 5.391976 4.808815 3.466530
10 F 2.373286 3.427839 4.625984 4.975573 4.304201
11 F 2.374760 3.445567 4.644137 4.985213 4.301747
12 F 2.377438 2.705406 4.110753 4.975991 4.794693
13 N 3.670607 2.390261 1.397531 2.466935 3.715564
14 C 4.904432 3.705646 2.492841 3.033168 4.415798
15 C 6.098416 4.780273 3.797448 4.540927 5.911715
16 O 5.331433 4.334317 2.955795 2.910531 4.253680
17 C 7.084458 5.810980 4.776730 5.349917 6.711483
18 H 6.706185 5.422020 4.405088 5.030065 6.393233
19 O 8.240014 6.908666 5.991683 6.683762 8.053062
20 C 9.341135 8.035550 7.121030 7.747689 9.095905
21 C 10.444330 9.102175 8.272298 8.990879 10.348989
22 C 11.634035 10.312774 9.481389 10.153423 11.494882
23 C 9.592036 8.371257 7.396320 7.856374 9.147485
24 C 10.881730 9.679819 8.733852 9.170633 10.433121
25 C 11.843727 10.583715 9.697268 10.244073 11.543197
26 C 13.166453 11.927027 11.053455 11.571320 12.847351
27 N 14.254572 13.030078 12.165861 12.664437 13.923543
28 H 2.134398 1.081902 2.157146 3.402353 3.858435
29 H 3.879341 3.402500 2.153647 1.078168 2.143946
30 H 3.399143 3.858881 3.389692 2.138252 1.082349
31 H 3.902065 2.521789 2.067225 3.350996 4.477952
32 O 5.910098 4.528617 3.932623 5.015736 6.289346
33 H 7.444855 6.257588 5.065056 5.360295 6.708943
34 H 6.808067 5.574763 4.650887 5.269211 6.559612
35 H 10.449546 9.079067 8.318615 9.129349 10.494647
36 H 12.503691 11.162908 10.379356 11.104626 12.453689
37 H 8.928365 7.777936 6.745855 7.079681 8.328210
38 H 11.236415 10.105942 9.140179 9.464888 10.665338
39 H 6.826261 5.443774 4.895526 5.970187 7.251954
6 7 8 9 10
6 C 0.000000
7 C 2.536818 0.000000
8 C 1.427572 2.949875 0.000000
9 N 2.583361 3.701229 1.156079 0.000000
10 F 3.000306 1.355567 3.009263 3.503116 0.000000
11 F 2.989421 1.355239 2.980042 3.465694 2.172454
12 F 3.684235 1.346729 4.282782 5.043445 2.170624
13 N 4.206265 4.885287 5.633639 6.788766 5.741320
14 C 5.208905 6.201370 6.609954 7.746146 7.012631
15 C 6.597001 7.243019 8.017876 9.166928 8.080508
16 O 5.313333 6.753274 6.628095 7.711377 7.495930
17 C 7.492211 8.255936 8.886847 10.018063 9.216113
18 H 7.141719 7.867046 8.543482 9.679687 8.571944
19 O 8.766054 9.311565 10.178745 11.322198 10.254535
20 C 9.836858 10.402633 11.229015 12.358371 11.414204
21 C 11.032326 11.425143 12.440508 13.581405 12.411473
22 C 12.197852 12.607521 13.589108 14.717939 13.642374
23 C 9.959829 10.707729 11.298120 12.390451 11.788756
24 C 11.243884 11.967369 12.558591 13.633676 13.084766
25 C 12.304644 12.867541 13.653660 14.752265 13.965084
26 C 13.613132 14.172747 14.941187 16.024256 15.300025
27 N 14.691265 15.247831 16.003532 17.074652 16.394578
28 H 3.399683 2.682798 4.621021 5.693134 3.645608
29 H 3.405696 5.388832 4.575380 5.596418 6.024722
30 H 2.146955 4.680396 2.630744 3.410053 5.032706
31 H 4.721110 4.874480 6.131488 7.282103 5.769050
32 O 6.691073 6.819671 8.111855 9.266198 7.684770
33 H 7.656888 8.728178 9.009581 10.111426 9.648408
34 H 7.253913 7.920655 8.621346 9.737744 8.991044
35 H 11.116351 11.371711 12.539816 13.692231 12.289743
36 H 13.122183 13.428056 14.523802 15.660323 14.442416
37 H 9.191242 10.101274 10.491866 11.559520 11.193439
38 H 11.509949 12.343814 12.770792 13.808036 13.494583
39 H 7.645067 7.666714 9.063023 10.216105 8.531886
11 12 13 14 15
11 F 0.000000
12 F 2.170464 0.000000
13 N 5.766123 4.878365 0.000000
14 C 7.048984 6.243525 1.365915 0.000000
15 C 8.123061 7.038300 2.434782 1.533228 0.000000
16 O 7.535761 7.005717 2.302598 1.221741 2.394073
17 C 8.973566 8.074878 3.512277 2.501799 1.526278
18 H 8.844511 7.685560 3.120602 2.121605 1.096735
19 O 10.074724 8.975698 4.643048 3.721790 2.355194
20 C 11.068724 10.057701 5.820876 4.895155 3.650386
21 C 12.133444 10.964506 6.922884 6.057060 4.668467
22 C 13.242488 12.143691 8.164075 7.289287 5.966652
23 C 11.238233 10.473087 6.228256 5.279935 4.340033
24 C 12.433492 11.707531 7.589762 6.663279 5.717971
25 C 13.390876 12.496766 8.466723 7.560526 6.419083
26 C 14.639462 13.793548 9.849280 8.952028 7.840076
27 N 15.675019 14.863173 10.979445 10.088437 8.994352
28 H 3.670957 2.322732 2.593661 3.955640 4.721916
29 H 6.035726 6.024965 2.725706 2.769613 4.293305
30 H 5.024846 5.767321 4.598820 5.093500 6.623126
31 H 5.790413 4.588104 1.014645 2.006307 2.452163
32 O 7.726067 6.365675 2.573900 2.417416 1.420762
33 H 9.422497 8.696545 3.941186 2.714739 2.160451
34 H 8.503581 7.722789 3.498532 2.784480 2.165460
35 H 12.167320 10.836554 6.931621 6.132415 4.641413
36 H 14.091418 12.896388 9.036097 8.192811 6.804867
37 H 10.574857 9.979493 5.692535 4.739581 4.085417
38 H 12.715568 12.158638 8.097707 7.183302 6.413253
39 H 8.561336 7.116936 3.536585 3.256931 1.956613
16 17 18 19 20
16 O 0.000000
17 C 2.942323 0.000000
18 H 2.672113 2.146426 0.000000
19 O 4.239695 1.433329 2.584660 0.000000
20 C 5.279945 2.412503 3.899156 1.358679 0.000000
21 C 6.519685 3.666959 4.751805 2.337680 1.403031
22 C 7.674985 4.823248 6.083924 3.614700 2.413565
23 C 5.461852 2.852921 4.736900 2.437067 1.399666
24 C 6.805378 4.241470 6.076734 3.681590 2.410165
25 C 7.808705 5.063502 6.660064 4.147346 2.791341
26 C 9.159971 6.463817 8.079424 5.573582 4.217880
27 N 10.271662 7.607300 9.232674 6.730813 5.375284
28 H 4.818453 5.790862 5.392688 6.724203 7.851703
29 H 2.231019 4.951023 4.681863 6.318882 7.330967
30 H 4.692765 7.324299 7.039333 8.702707 9.696987
31 H 3.144920 3.589020 3.195393 4.493932 5.684171
32 O 3.554999 2.439798 2.075393 2.798692 4.046200
33 H 2.670450 1.091847 2.472514 2.087562 2.762071
34 H 3.300550 1.094374 3.060415 2.079224 2.693995
35 H 6.702324 3.963353 4.581986 2.531994 2.148429
36 H 8.623645 5.772995 6.846568 4.476367 3.395692
37 H 4.787711 2.565005 4.598172 2.731493 2.168063
38 H 7.210910 4.894454 6.833431 4.570803 3.390564
39 H 4.307193 2.570137 2.367929 2.398264 3.562886
21 22 23 24 25
21 C 0.000000
22 C 1.382207 0.000000
23 C 2.429851 2.801084 0.000000
24 C 2.790817 2.426513 1.390024 0.000000
25 C 2.416644 1.407322 2.423408 1.400978 0.000000
26 C 3.720144 2.456894 3.726450 2.451625 1.426542
27 N 4.828757 3.509163 4.835508 3.505504 2.583948
28 H 8.806458 10.023102 8.303025 9.589388 10.387507
29 H 8.611783 9.740515 7.366374 8.665670 9.774640
30 H 10.989768 12.099809 9.653601 10.907575 12.072493
31 H 6.658594 7.917679 6.234335 7.569619 8.328610
 32 O 4.822124 6.137884 4.909579 6.210813 6.745253
33 H 4.068563 5.098294 2.873809 4.211320 5.165257
34 H 3.988844 5.000954 2.797725 4.118022 5.061660
35 H 1.082835 2.148907 3.403233 3.873469 3.405141
36 H 2.139574 1.082713 3.883795 3.408236 2.162183
37 H 3.417295 3.881840 1.080847 2.136292 3.395890
38 H 3.873589 3.409185 2.141998 1.082773 2.156334
39 H 4.114034 5.437082 4.612743 5.826544 6.182562
26 27 28 29 30
26 C 0.000000
27 N 1.157406 0.000000
28 H 11.727218 12.827991 0.000000
29 H 11.086568 12.170421 4.297054 0.000000
30 H 13.348059 14.404325 4.940782 2.462387 0.000000
31 H 9.711075 10.841163 2.278432 3.725516 5.438603
32 O 8.148191 9.291625 4.153056 5.058495 7.153951
33 H 6.514068 7.629579 6.405924 4.759199 7.176315
34 H 6.403958 7.516090 5.530557 4.980403 7.203389
35 H 4.602743 5.652512 8.705407 8.808836 11.187423
36 H 2.682326 3.496283 10.811285 10.714639 13.084537
37 H 4.586274 5.633806 7.823458 6.551854 8.776388
38 H 2.676098 3.492277 10.087936 8.925728 11.067868
39 H 7.568523 8.702419 4.984899 5.968279 8.108088
31 32 33 34 35
31 H 0.000000
32 O 2.009398 0.000000
33 H 4.260956 3.375120 0.000000
34 H 3.519156 2.691252 1.792062 0.000000
35 H 6.573227 4.614751 4.484369 4.418878 0.000000
36 H 8.725196 6.866357 6.087911 5.988847 2.478216
37 H 5.835571 4.818937 2.381053 2.338166 4.304799
38 H 8.157349 6.980450 4.732298 4.644335 4.956231
39 H 2.939812 0.965143 3.575000 2.889963 3.788278
36 37 38 39
36 H 0.000000
37 H 4.964535 0.000000
38 H 4.305346 2.450059 0.000000
39 H 6.082039 4.735881 6.690243 0.000000
Stoichiometry C18H12F3N3O3
Framework group C1[X(C18H12F3N3O3)]
Deg. of freedom 111
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 4.542532 -0.281001 0.234199
2 6 0 3.244474 -0.584317 -0.132785
3 6 0 2.318815 0.435405 -0.416238
4 6 0 2.722141 1.773575 -0.323891
5 6 0 4.025814 2.074060 0.045209
6 6 0 4.954524 1.065715 0.328640
7 6 0 5.512229 -1.401419 0.522700
8 6 0 6.280810 1.441033 0.700211
9 7 0 7.345938 1.778438 0.997161
10 9 0 6.574647 -1.375155 -0.318811
 11 9 0 6.013717 -1.323884 1.779351
12 9 0 4.947103 -2.617796 0.401294
13 7 0 1.029064 0.038090 -0.779249
14 6 0 -0.037495 0.812754 -1.137118
15 6 0 -1.297424 0.016603 -1.496993
16 8 0 -0.044470 2.033344 -1.189670
17 6 0 -2.454306 0.451042 -0.601218
18 1 0 -1.539872 0.274401 -2.535062
19 8 0 -3.593900 -0.282214 -1.068224
20 6 0 -4.775974 -0.175287 -0.406955
21 6 0 -5.817408 -0.981608 -0.890441
22 6 0 -7.060867 -0.943678 -0.288057
23 6 0 -4.991222 0.673849 0.684696
24 6 0 -6.242615 0.709190 1.288793
25 6 0 -7.285621 -0.095775 0.812444
26 6 0 -8.566796 -0.056450 1.438597
27 7 0 -9.606578 -0.025880 1.946048
28 1 0 2.939057 -1.619749 -0.204295
29 1 0 2.022293 2.565002 -0.539073
30 1 0 4.332698 3.109591 0.115755
31 1 0 0.840479 -0.958732 -0.796140
32 8 0 -1.036423 -1.375117 -1.380556
33 1 0 -2.619472 1.526126 -0.696319
34 1 0 -2.245832 0.193169 0.441708
35 1 0 -5.630301 -1.629953 -1.737301
36 1 0 -7.862395 -1.567943 -0.662374
37 1 0 -4.203769 1.307480 1.067657
38 1 0 -6.409074 1.365819 2.133498
39 1 0 -1.853298 -1.858477 -1.555428
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5359586 0.0489133 0.0479093
Standard basis: 6-311++G(d,p) (5D, 7F)
There are 705 symmetry adapted cartesian basis functions of A symmetry.
There are 678 symmetry adapted basis functions of A symmetry.
678 basis functions, 1080 primitive gaussians, 705 cartesian basis functions
96 alpha electrons 96 beta electrons
nuclear repulsion energy 2179.9328185632 Hartrees.
NAtoms= 39 NActive= 39 NUniq= 39 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.
Force inversion solution in PCM.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : Matrix inversion.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 39.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709
------------------------------------------------------------------------------
One-electron integrals computed using PRISM.
NBasis= 678 RedAO= T EigKep= 1.02D-06 NBF= 678
NBsUse= 674 1.00D-06 EigRej= 8.72D-07 NBFU= 674
Initial guess from the checkpoint file: "ost1.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= 33007467.
Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3309.
Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1582 417.
Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3309.
Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3275 3225.
Error on total polarization charges = 0.01970
SCF Done: E(RB3LYP) = -1383.00243099 A.U. after 6 cycles
NFock= 6 Conv=0.57D-08 -V/T= 2.0037
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 674
NBasis= 678 NAE= 96 NBE= 96 NFC= 0 NFV= 0
NROrb= 674 NOA= 96 NOB= 96 NVA= 578 NVB= 578

**** Warning!!: The largest alpha MO coefficient is 0.16092411D+03

NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657)

Differentiating once with respect to magnetic field using GIAOs.
Electric field/nuclear overlap derivatives assumed to be zero.
FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0.
There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0
NUNeed= 3.
3 vectors produced by pass 0 Test12= 1.85D-12 3.33D-08 XBig12= 2.38D+03
7.15D+00.
AX will form 3 AO Fock derivatives at one time.
3 vectors produced by pass 1 Test12= 1.85D-12 3.33D-08 XBig12= 3.06D+00
5.53D-01.
3 vectors produced by pass 2 Test12= 1.85D-12 3.33D-08 XBig12= 1.32D-02
4.89D-02.
3 vectors produced by pass 3 Test12= 1.85D-12 3.33D-08 XBig12= 4.19D-05
1.61D-03.
3 vectors produced by pass 4 Test12= 1.85D-12 3.33D-08 XBig12= 2.66D-07
1.67D-04.
3 vectors produced by pass 5 Test12= 1.85D-12 3.33D-08 XBig12= 1.37D-09
6.72D-06.
3 vectors produced by pass 6 Test12= 1.85D-12 3.33D-08 XBig12= 4.52D-12
5.11D-07.
1 vectors produced by pass 7 Test12= 1.85D-12 3.33D-08 XBig12= 1.42D-14
3.73D-08.
InvSVY: IOpt=1 It= 1 EMax= 7.11D-15
Solved reduced A of dimension 22 with 3 vectors.
Calculating GIAO nuclear magnetic shielding tensors.
SCF GIAO Magnetic shielding tensor (ppm):
 1 C Isotropic = 42.8286 Anisotropy = 158.3017
XX= 7.2368 YX= 44.0620 ZX= -40.9434
XY= 27.6366 YY= -15.0482 ZY= 9.8256
XZ= -41.5260 YZ= 14.4278 ZZ= 136.2974
Eigenvalues: -48.0941 28.2169 148.3631
2 C Isotropic = 61.1566 Anisotropy = 154.4345
XX= 47.2615 YX= -12.9488 ZX= -32.9540
XY= -19.1610 YY= -18.6879 ZY= -2.1839
XZ= -32.6657 YZ= -5.0832 ZZ= 154.8963
Eigenvalues: -23.1105 42.4674 164.1129
3 C Isotropic = 34.1769 Anisotropy = 161.0406
XX= -42.0547 YX= -13.3359 ZX= -52.9125
XY= -15.0125 YY= 18.3981 ZY= -1.5827
XZ= -53.0429 YZ= -1.0703 ZZ= 126.1874
Eigenvalues: -59.8480 20.8414 141.5373
4 C Isotropic = 57.5037 Anisotropy = 179.6570
XX= 15.2733 YX= 24.4434 ZX= -46.5172
XY= 26.9187 YY= -6.2940 ZY= 10.7107
XZ= -47.7730 YZ= 8.3169 ZZ= 163.5319
Eigenvalues: -29.9786 25.2147 177.2751
5 C Isotropic = 38.0130 Anisotropy = 193.4723
XX= 21.9787 YX= -34.7216 ZX= -41.2925
XY= -20.3341 YY= -62.9272 ZY= -1.6720
XZ= -41.9106 YZ= -6.0428 ZZ= 154.9874
Eigenvalues: -72.2018 19.2462 166.9945
6 C Isotropic = 75.6560 Anisotropy = 133.7147
XX= 7.2349 YX= -26.3485 ZX= -44.6239
XY= -21.1854 YY= 67.7368 ZY= -4.6472
XZ= -45.1328 YZ= -6.1383 ZZ= 151.9964
Eigenvalues: -12.8945 75.0634 164.7991
7 C Isotropic = 49.6766 Anisotropy = 12.7190
XX= 51.1679 YX= 7.5463 ZX= 1.4441
XY= 5.5926 YY= 51.4167 ZY= 0.9834
XZ= 1.2267 YZ= 1.5853 ZZ= 46.4450
Eigenvalues: 44.7197 46.1541 58.1559
8 C Isotropic = 59.1785 Anisotropy = 342.6351
XX= 236.3185 YX= 89.0148 ZX= 83.5307
XY= 90.6103 YY= -19.5343 ZY= 25.0286
XZ= 82.3620 YZ= 24.2930 ZZ= -39.2488
Eigenvalues: -62.2942 -47.7723 287.6019
9 N Isotropic = -34.6934 Anisotropy = 393.7587
XX= 166.9800 YX= 101.8732 ZX= 98.7795
XY= 101.4686 YY= -112.9536 ZY= 27.7463
XZ= 100.7781 YZ= 28.4500 ZZ= -158.1065
Eigenvalues: -186.2965 -145.5960 227.8124
10 F Isotropic = 226.0249 Anisotropy = 148.6486
XX= 281.3896 YX= 10.4106 ZX= -67.8493
XY= 2.1466 YY= 168.0862 ZY= 35.6488
XZ= -59.2487 YZ= 33.7165 ZZ= 228.5990
Eigenvalues: 142.8644 210.0864 325.1240
11 F Isotropic = 228.1091 Anisotropy = 144.3894
XX= 216.5120 YX= 30.1002 ZX= 57.2744
XY= 22.6986 YY= 167.8336 ZY= -23.2217
XZ= 43.9045 YZ= -21.4222 ZZ= 299.9818
Eigenvalues: 144.3182 215.6404 324.3687
12 F Isotropic = 250.8088 Anisotropy = 117.9798
XX= 192.3780 YX= 42.0296 ZX= -19.4131
XY= 64.1925 YY= 308.7881 ZY= 15.4542
XZ= -17.4786 YZ= 4.2556 ZZ= 251.2603
Eigenvalues: 166.6895 256.2749 329.4620
13 N Isotropic = 103.1290 Anisotropy = 107.9391
XX= 148.0212 YX= -15.7300 ZX= -8.3507
XY= -64.0833 YY= -13.2305 ZY= -10.3348
XZ= 1.1865 YZ= 2.8335 ZZ= 174.5962
Eigenvalues: -22.6674 156.9659 175.0884
14 C Isotropic = 8.5380 Anisotropy = 110.8388
XX= -64.3385 YX= -8.7764 ZX= -44.8577
XY= 13.8231 YY= 21.7081 ZY= 7.1516
XZ= -45.8988 YZ= 0.5611 ZZ= 68.2445
Eigenvalues: -78.5081 21.6916 82.4305
15 C Isotropic = 106.3622 Anisotropy = 31.6170
XX= 98.3065 YX= 12.5737 ZX= -6.3357
XY= -4.6649 YY= 126.8957 ZY= -1.0914
XZ= -3.7509 YZ= 1.4571 ZZ= 93.8843
Eigenvalues: 90.4378 101.2086 127.4402
16 O Isotropic = -78.8165 Anisotropy = 641.6855
XX= -153.8240 YX= 25.5858 ZX= -156.7536
XY= 43.9166 YY= -383.7233 ZY= 38.6101
XZ= -149.4313 YZ= 43.2753 ZZ= 301.0978
Eigenvalues: -395.3392 -190.0842 348.9738
17 C Isotropic = 108.9322 Anisotropy = 45.9841
XX= 132.3397 YX= 8.7479 ZX= 6.0731
XY= 21.3622 YY= 102.3562 ZY= 9.6935
XZ= 4.0826 YZ= 1.5855 ZZ= 92.1009
Eigenvalues: 89.5274 97.6810 139.5883
18 H Isotropic = 27.0007 Anisotropy = 4.5332
XX= 24.7910 YX= -0.8180 ZX= -0.6110
XY= 0.2348 YY= 27.8118 ZY= -2.3298
XZ= 0.7427 YZ= -1.4373 ZZ= 28.3991
Eigenvalues: 24.7579 26.2212 30.0228
19 O Isotropic = 190.5469 Anisotropy = 73.6847
XX= 185.3473 YX= -37.4987 ZX= -24.2100
XY= -65.0309 YY= 170.8003 ZY= -38.8484
XZ= -37.1589 YZ= -42.7515 ZZ= 215.4932
Eigenvalues: 103.1834 228.7873 239.6701
20 C Isotropic = 13.2486 Anisotropy = 144.0232
XX= -49.7681 YX= -24.0087 ZX= 42.8183
XY= -20.9187 YY= 59.4855 ZY= -49.3025
XZ= 46.8828 YZ= -49.4418 ZZ= 30.0285
Eigenvalues: -69.8993 0.3811 109.2641
21 C Isotropic = 59.6276 Anisotropy = 153.2482
XX= 53.9390 YX= -19.2119 ZX= 26.1347
XY= -17.6019 YY= 79.0585 ZY= -89.4015
XZ= 27.9429 YZ= -87.7662 ZZ= 45.8852
Eigenvalues: -28.7118 45.8014 161.7930
22 C Isotropic = 41.4683 Anisotropy = 189.0634
XX= -12.1050 YX= -72.0662 ZX= -3.6778
XY= -64.7395 YY= 69.2801 ZY= -86.9378
XZ= 4.5683 YZ= -82.8789 ZZ= 67.2297
Eigenvalues: -67.6746 24.5689 167.5105
23 C Isotropic = 67.0822 Anisotropy = 161.3614
XX= 26.8027 YX= -57.8726 ZX= -0.5376
XY= -50.6214 YY= 89.5304 ZY= -77.0412
XZ= 7.2172 YZ= -73.4577 ZZ= 84.9134
Eigenvalues: -20.7542 47.3443 174.6565
24 C Isotropic = 39.9094 Anisotropy = 191.8074
XX= 31.3765 YX= -15.6998 ZX= 43.4018
XY= -25.2236 YY= 66.2717 ZY= -107.5633
XZ= 33.2056 YZ= -111.4571 ZZ= 22.0799
Eigenvalues: -70.4788 22.4260 167.7810
25 C Isotropic = 75.4416 Anisotropy = 133.2823
XX= 7.9300 YX= -13.1421 ZX= 55.4421
XY= -14.7852 YY= 124.8788 ZY= -39.7823
XZ= 52.8900 YZ= -39.6621 ZZ= 93.5161
Eigenvalues: -18.4800 80.5084 164.2965
26 C Isotropic = 55.1411 Anisotropy = 345.7437
XX= 220.1308 YX= -4.8653 ZX= -135.9459
XY= -6.1704 YY= -60.3258 ZY= 11.7670
XZ= -134.1816 YZ= 11.5698 ZZ= 5.6181
Eigenvalues: -68.2279 -51.9858 285.6369
27 N Isotropic = -20.0827 Anisotropy = 387.9553
XX= 164.0205 YX= -0.0904 ZX= -151.8289
XY= 0.0018 YY= -150.1373 ZY= 24.3118
XZ= -152.7540 YZ= 24.0432 ZZ= -74.1314
Eigenvalues: -171.1305 -127.6719 238.5541
28 H Isotropic = 24.3396 Anisotropy = 11.8276
XX= 30.5414 YX= -2.5718 ZX= 3.1517
XY= -2.3881 YY= 22.7172 ZY= -0.6956
XZ= 3.5748 YZ= -0.9907 ZZ= 19.7600
Eigenvalues: 18.7920 22.0020 32.2246
29 H Isotropic = 22.6427 Anisotropy = 10.9623
XX= 27.7437 YX= 3.3396 ZX= 3.2258
XY= 2.5350 YY= 23.2594 ZY= 0.5081
XZ= 3.0832 YZ= 0.8327 ZZ= 16.9250
Eigenvalues: 16.0702 21.9070 29.9509
30 H Isotropic = 23.7879 Anisotropy = 7.0946
XX= 27.1621 YX= -2.3596 ZX= 2.0092
XY= -1.5933 YY= 23.5715 ZY= -0.5367
XZ= 1.7328 YZ= -0.6254 ZZ= 20.6300
Eigenvalues: 20.1311 22.7150 28.5176
31 H Isotropic = 22.7749 Anisotropy = 14.2798
XX= 30.8840 YX= 2.4805 ZX= 4.1429
XY= 0.5609 YY= 22.3505 ZY= 0.2799
XZ= 4.7048 YZ= 0.7063 ZZ= 15.0904
Eigenvalues: 13.9346 22.0954 32.2948
32 O Isotropic = 285.7405 Anisotropy = 34.5967
XX= 301.8545 YX= 22.9168 ZX= 8.0871
XY= 0.2446 YY= 288.4809 ZY= -1.4756
XZ= 13.8831 YZ= -25.0789 ZZ= 266.8861
Eigenvalues: 255.6766 292.7400 308.8050
33 H Isotropic = 27.3855 Anisotropy = 6.0390
XX= 29.5137 YX= 1.7688 ZX= -0.5604
XY= 1.5255 YY= 29.9026 ZY= 0.8671
XZ= -2.6492 YZ= 0.3942 ZZ= 22.7403
Eigenvalues: 22.2499 28.4952 31.4115
34 H Isotropic = 27.9265 Anisotropy = 5.9913
XX= 31.6966 YX= 0.8625 ZX= 1.6664
XY= -0.4223 YY= 23.8267 ZY= 2.3630
XZ= -0.0706 YZ= 1.1639 ZZ= 28.2561
Eigenvalues: 23.2100 28.6487 31.9207
35 H Isotropic = 24.5577 Anisotropy = 7.2758
XX= 28.6868 YX= 2.2192 ZX= -0.4717
XY= 2.1981 YY= 22.6157 ZY= 1.3880
XZ= -0.7099 YZ= 1.3251 ZZ= 22.3706
Eigenvalues: 20.6413 23.6235 29.4083
36 H Isotropic = 24.0349 Anisotropy = 6.1285
XX= 24.9295 YX= -0.9262 ZX= -2.8199
 XY= -0.2187 YY= 22.5755 ZY= 2.2740
XZ= -2.2765 YZ= 2.4995 ZZ= 24.5996
Eigenvalues: 20.7182 23.2659 28.1205
37 H Isotropic = 24.7399 Anisotropy = 9.0144
XX= 27.2718 YX= -0.9860 ZX= -3.7981
XY= -0.9277 YY= 22.3484 ZY= 2.9539
XZ= -3.8583 YZ= 2.8778 ZZ= 24.5995
Eigenvalues: 19.9854 23.4848 30.7495
38 H Isotropic = 23.9384 Anisotropy = 6.9327
XX= 27.8833 YX= 2.2625 ZX= -0.3982
XY= 1.8000 YY= 22.0425 ZY= 0.9605
XZ= -1.1868 YZ= 0.6835 ZZ= 21.8894
Eigenvalues: 20.5850 22.6700 28.5602
39 H Isotropic = 29.0162 Anisotropy = 18.5455
XX= 36.3899 YX= 6.5572 ZX= 2.7500
XY= 5.6343 YY= 31.7779 ZY= 3.4776
XZ= 2.2971 YZ= 3.8847 ZZ= 18.8810
Eigenvalues: 17.8553 27.8135 41.3799
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.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 40 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= 32.6130, EpsInf= 1.7657)
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=111111111111111111111111111111111111111
NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657)
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5
NUNeed= 120.
119 vectors produced by pass 0 Test12= 5.55D-14 1.00D-09 XBig12= 4.74D+02
1.25D+01.
AX will form 119 AO Fock derivatives at one time.
117 vectors produced by pass 1 Test12= 5.55D-14 1.00D-09 XBig12= 1.18D+02
1.85D+00.
117 vectors produced by pass 2 Test12= 5.55D-14 1.00D-09 XBig12= 2.56D+00
1.08D-01.
117 vectors produced by pass 3 Test12= 5.55D-14 1.00D-09 XBig12= 1.87D-02
1.18D-02.
117 vectors produced by pass 4 Test12= 5.55D-14 1.00D-09 XBig12= 6.74D-05
7.58D-04.
116 vectors produced by pass 5 Test12= 5.55D-14 1.00D-09 XBig12= 1.41D-07
3.86D-05.
57 vectors produced by pass 6 Test12= 5.55D-14 1.00D-09 XBig12= 2.93D-10
1.50D-06.
38 vectors produced by pass 7 Test12= 5.55D-14 1.00D-09 XBig12= 2.01D-11
3.54D-07.
37 vectors produced by pass 8 Test12= 5.55D-14 1.00D-09 XBig12= 1.98D-12
1.00D-07.
35 vectors produced by pass 9 Test12= 5.55D-14 1.00D-09 XBig12= 9.53D-14
1.90D-08.
 28 vectors produced by pass 10 Test12= 5.55D-14 1.00D-09 XBig12= 1.72D-14
9.13D-09.
28 vectors produced by pass 11 Test12= 5.55D-14 1.00D-09 XBig12= 2.28D-13
3.01D-08.
17 vectors produced by pass 12 Test12= 5.55D-14 1.00D-09 XBig12= 2.32D-14
7.35D-09.
17 vectors produced by pass 13 Test12= 5.55D-14 1.00D-09 XBig12= 7.01D-14
1.38D-08.
16 vectors produced by pass 14 Test12= 5.55D-14 1.00D-09 XBig12= 4.63D-14
1.38D-08.
15 vectors produced by pass 15 Test12= 5.55D-14 1.00D-09 XBig12= 4.16D-14
1.53D-08.
15 vectors produced by pass 16 Test12= 5.55D-14 1.00D-09 XBig12= 1.23D-13
1.64D-08.
15 vectors produced by pass 17 Test12= 5.55D-14 1.00D-09 XBig12= 6.28D-14
1.98D-08.
13 vectors produced by pass 18 Test12= 5.55D-14 1.00D-09 XBig12= 3.58D-14
1.27D-08.
11 vectors produced by pass 19 Test12= 5.55D-14 1.00D-09 XBig12= 2.00D-14
7.12D-09.
11 vectors produced by pass 20 Test12= 5.55D-14 1.00D-09 XBig12= 6.64D-14
1.74D-08.
11 vectors produced by pass 21 Test12= 5.55D-14 1.00D-09 XBig12= 4.42D-14
1.21D-08.
11 vectors produced by pass 22 Test12= 5.55D-14 1.00D-09 XBig12= 3.35D-14
9.48D-09.
11 vectors produced by pass 23 Test12= 5.55D-14 1.00D-09 XBig12= 3.94D-14
1.05D-08.
11 vectors produced by pass 24 Test12= 5.55D-14 1.00D-09 XBig12= 4.41D-14
1.20D-08.
11 vectors produced by pass 25 Test12= 5.55D-14 1.00D-09 XBig12= 4.54D-14
1.23D-08.
9 vectors produced by pass 26 Test12= 5.55D-14 1.00D-09 XBig12= 1.28D-14
5.74D-09.
9 vectors produced by pass 27 Test12= 5.55D-14 1.00D-09 XBig12= 3.35D-14
8.66D-09.
9 vectors produced by pass 28 Test12= 5.55D-14 1.00D-09 XBig12= 6.67D-14
1.29D-08.
9 vectors produced by pass 29 Test12= 5.55D-14 1.00D-09 XBig12= 3.69D-14
1.16D-08.
9 vectors produced by pass 30 Test12= 5.55D-14 1.00D-09 XBig12= 3.33D-14
8.44D-09.
9 vectors produced by pass 31 Test12= 5.55D-14 1.00D-09 XBig12= 3.13D-14
8.16D-09.
9 vectors produced by pass 32 Test12= 5.55D-14 1.00D-09 XBig12= 2.56D-14
8.64D-09.
9 vectors produced by pass 33 Test12= 5.55D-14 1.00D-09 XBig12= 3.13D-14
8.58D-09.
9 vectors produced by pass 34 Test12= 5.55D-14 1.00D-09 XBig12= 2.84D-14
8.52D-09.
9 vectors produced by pass 35 Test12= 5.55D-14 1.00D-09 XBig12= 2.92D-14
8.27D-09.
9 vectors produced by pass 36 Test12= 5.55D-14 1.00D-09 XBig12= 1.63D-14
6.59D-09.
9 vectors produced by pass 37 Test12= 5.55D-14 1.00D-09 XBig12= 2.62D-14
1.06D-08.
9 vectors produced by pass 38 Test12= 5.55D-14 1.00D-09 XBig12= 1.57D-14
5.61D-09.
9 vectors produced by pass 39 Test12= 5.55D-14 1.00D-09 XBig12= 2.48D-14
7.80D-09.
9 vectors produced by pass 40 Test12= 5.55D-14 1.00D-09 XBig12= 4.05D-14
1.15D-08.
9 vectors produced by pass 41 Test12= 5.55D-14 1.00D-09 XBig12= 2.01D-14
6.70D-09.
9 vectors produced by pass 42 Test12= 5.55D-14 1.00D-09 XBig12= 2.42D-14
8.75D-09.
9 vectors produced by pass 43 Test12= 5.55D-14 1.00D-09 XBig12= 1.81D-14
6.70D-09.
9 vectors produced by pass 44 Test12= 5.55D-14 1.00D-09 XBig12= 1.78D-14
7.74D-09.
9 vectors produced by pass 45 Test12= 5.55D-14 1.00D-09 XBig12= 2.10D-14
7.45D-09.
9 vectors produced by pass 46 Test12= 5.55D-14 1.00D-09 XBig12= 3.27D-14
8.55D-09.
9 vectors produced by pass 47 Test12= 5.55D-14 1.00D-09 XBig12= 1.83D-14
7.13D-09.
9 vectors produced by pass 48 Test12= 5.55D-14 1.00D-09 XBig12= 3.30D-14
1.04D-08.
9 vectors produced by pass 49 Test12= 5.55D-14 1.00D-09 XBig12= 2.04D-14
7.00D-09.
9 vectors produced by pass 50 Test12= 5.55D-14 1.00D-09 XBig12= 3.75D-14
1.13D-08.
7 vectors produced by pass 51 Test12= 5.55D-14 1.00D-09 XBig12= 1.08D-14
4.44D-09.
7 vectors produced by pass 52 Test12= 5.55D-14 1.00D-09 XBig12= 2.48D-14
6.83D-09.
7 vectors produced by pass 53 Test12= 5.55D-14 1.00D-09 XBig12= 2.34D-14
8.33D-09.
7 vectors produced by pass 54 Test12= 5.55D-14 1.00D-09 XBig12= 2.33D-14
8.69D-09.
7 vectors produced by pass 55 Test12= 5.55D-14 1.00D-09 XBig12= 2.39D-14
6.98D-09.
6 vectors produced by pass 56 Test12= 5.55D-14 1.00D-09 XBig12= 1.57D-14
6.48D-09.
6 vectors produced by pass 57 Test12= 5.55D-14 1.00D-09 XBig12= 1.73D-14
6.47D-09.
6 vectors produced by pass 58 Test12= 5.55D-14 1.00D-09 XBig12= 1.86D-14
5.95D-09.
6 vectors produced by pass 59 Test12= 5.55D-14 1.00D-09 XBig12= 2.01D-14
6.67D-09.
6 vectors produced by pass 60 Test12= 5.55D-14 1.00D-09 XBig12= 2.72D-14
7.89D-09.
6 vectors produced by pass 61 Test12= 5.55D-14 1.00D-09 XBig12= 2.76D-14
7.40D-09.
6 vectors produced by pass 62 Test12= 5.55D-14 1.00D-09 XBig12= 1.05D-14
5.05D-09.
6 vectors produced by pass 63 Test12= 5.55D-14 1.00D-09 XBig12= 1.58D-14
5.70D-09.
6 vectors produced by pass 64 Test12= 5.55D-14 1.00D-09 XBig12= 3.15D-14
7.62D-09.
6 vectors produced by pass 65 Test12= 5.55D-14 1.00D-09 XBig12= 1.21D-14
5.16D-09.
6 vectors produced by pass 66 Test12= 5.55D-14 1.00D-09 XBig12= 2.48D-14
6.73D-09.
6 vectors produced by pass 67 Test12= 5.55D-14 1.00D-09 XBig12= 9.59D-15
4.48D-09.
6 vectors produced by pass 68 Test12= 5.55D-14 1.00D-09 XBig12= 2.54D-14
7.25D-09.
 6 vectors produced by pass 69 Test12= 5.55D-14 1.00D-09 XBig12= 7.83D-15
4.20D-09.
6 vectors produced by pass 70 Test12= 5.55D-14 1.00D-09 XBig12= 5.83D-15
3.65D-09.
6 vectors produced by pass 71 Test12= 5.55D-14 1.00D-09 XBig12= 1.25D-14
5.08D-09.
6 vectors produced by pass 72 Test12= 5.55D-14 1.00D-09 XBig12= 2.74D-14
7.37D-09.
6 vectors produced by pass 73 Test12= 5.55D-14 1.00D-09 XBig12= 1.64D-14
7.57D-09.
6 vectors produced by pass 74 Test12= 5.55D-14 1.00D-09 XBig12= 1.13D-14
4.31D-09.
6 vectors produced by pass 75 Test12= 5.55D-14 1.00D-09 XBig12= 2.02D-14
6.47D-09.
6 vectors produced by pass 76 Test12= 5.55D-14 1.00D-09 XBig12= 1.71D-14
5.14D-09.
6 vectors produced by pass 77 Test12= 5.55D-14 1.00D-09 XBig12= 8.80D-15
4.36D-09.
6 vectors produced by pass 78 Test12= 5.55D-14 1.00D-09 XBig12= 1.61D-14
5.99D-09.
6 vectors produced by pass 79 Test12= 5.55D-14 1.00D-09 XBig12= 1.24D-14
4.61D-09.
6 vectors produced by pass 80 Test12= 5.55D-14 1.00D-09 XBig12= 1.35D-14
4.83D-09.
6 vectors produced by pass 81 Test12= 5.55D-14 1.00D-09 XBig12= 1.57D-14
6.12D-09.
6 vectors produced by pass 82 Test12= 5.55D-14 1.00D-09 XBig12= 1.52D-14
5.72D-09.
6 vectors produced by pass 83 Test12= 5.55D-14 1.00D-09 XBig12= 1.51D-14
5.10D-09.
6 vectors produced by pass 84 Test12= 5.55D-14 1.00D-09 XBig12= 1.93D-14
6.12D-09.
6 vectors produced by pass 85 Test12= 5.55D-14 1.00D-09 XBig12= 2.31D-14
6.33D-09.
6 vectors produced by pass 86 Test12= 5.55D-14 1.00D-09 XBig12= 1.31D-14
5.24D-09.
6 vectors produced by pass 87 Test12= 5.55D-14 1.00D-09 XBig12= 9.68D-15
3.73D-09.
6 vectors produced by pass 88 Test12= 5.55D-14 1.00D-09 XBig12= 2.19D-14
5.84D-09.
6 vectors produced by pass 89 Test12= 5.55D-14 1.00D-09 XBig12= 2.22D-14
6.22D-09.
6 vectors produced by pass 90 Test12= 5.55D-14 1.00D-09 XBig12= 1.31D-14
5.02D-09.
6 vectors produced by pass 91 Test12= 5.55D-14 1.00D-09 XBig12= 7.66D-15
3.42D-09.
6 vectors produced by pass 92 Test12= 5.55D-14 1.00D-09 XBig12= 1.00D-14
4.05D-09.
6 vectors produced by pass 93 Test12= 5.55D-14 1.00D-09 XBig12= 8.15D-15
3.61D-09.
6 vectors produced by pass 94 Test12= 5.55D-14 1.00D-09 XBig12= 8.72D-15
3.65D-09.
6 vectors produced by pass 95 Test12= 5.55D-14 1.00D-09 XBig12= 8.55D-15
3.80D-09.
6 vectors produced by pass 96 Test12= 5.55D-14 1.00D-09 XBig12= 1.97D-14
6.14D-09.
6 vectors produced by pass 97 Test12= 5.55D-14 1.00D-09 XBig12= 5.88D-15
3.61D-09.
6 vectors produced by pass 98 Test12= 5.55D-14 1.00D-09 XBig12= 5.40D-15
2.92D-09.
6 vectors produced by pass 99 Test12= 5.55D-14 1.00D-09 XBig12= 7.52D-15
3.72D-09.
6 vectors produced by pass100 Test12= 5.55D-14 1.00D-09 XBig12= 4.83D-15
2.79D-09.
6 vectors produced by pass101 Test12= 5.55D-14 1.00D-09 XBig12= 9.80D-15
4.65D-09.
6 vectors produced by pass102 Test12= 5.55D-14 1.00D-09 XBig12= 1.16D-14
4.45D-09.
6 vectors produced by pass103 Test12= 5.55D-14 1.00D-09 XBig12= 4.47D-15
3.10D-09.
6 vectors produced by pass104 Test12= 5.55D-14 1.00D-09 XBig12= 6.88D-15
3.60D-09.
4 vectors produced by pass105 Test12= 5.55D-14 1.00D-09 XBig12= 4.69D-15
3.00D-09.
4 vectors produced by pass106 Test12= 5.55D-14 1.00D-09 XBig12= 9.12D-15
4.00D-09.
4 vectors produced by pass107 Test12= 5.55D-14 1.00D-09 XBig12= 7.30D-15
3.78D-09.
4 vectors produced by pass108 Test12= 5.55D-14 1.00D-09 XBig12= 5.76D-15
2.99D-09.
4 vectors produced by pass109 Test12= 5.55D-14 1.00D-09 XBig12= 6.50D-15
2.95D-09.
4 vectors produced by pass110 Test12= 5.55D-14 1.00D-09 XBig12= 8.05D-15
5.02D-09.
4 vectors produced by pass111 Test12= 5.55D-14 1.00D-09 XBig12= 1.21D-14
4.51D-09.
4 vectors produced by pass112 Test12= 5.55D-14 1.00D-09 XBig12= 7.11D-15
3.36D-09.
4 vectors produced by pass113 Test12= 5.55D-14 1.00D-09 XBig12= 5.77D-15
3.26D-09.
4 vectors produced by pass114 Test12= 5.55D-14 1.00D-09 XBig12= 7.94D-15
3.56D-09.
4 vectors produced by pass115 Test12= 5.55D-14 1.00D-09 XBig12= 1.12D-14
5.40D-09.
4 vectors produced by pass116 Test12= 5.55D-14 1.00D-09 XBig12= 1.09D-14
4.08D-09.
4 vectors produced by pass117 Test12= 5.55D-14 1.00D-09 XBig12= 5.04D-15
3.56D-09.
4 vectors produced by pass118 Test12= 5.55D-14 1.00D-09 XBig12= 1.06D-14
5.19D-09.
4 vectors produced by pass119 Test12= 5.55D-14 1.00D-09 XBig12= 5.56D-15
3.23D-09.
4 vectors produced by pass120 Test12= 5.55D-14 1.00D-09 XBig12= 1.49D-14
5.35D-09.
4 vectors produced by pass121 Test12= 5.55D-14 1.00D-09 XBig12= 3.85D-15
2.75D-09.
4 vectors produced by pass122 Test12= 5.55D-14 1.00D-09 XBig12= 7.29D-15
3.28D-09.
4 vectors produced by pass123 Test12= 5.55D-14 1.00D-09 XBig12= 6.06D-15
3.00D-09.
4 vectors produced by pass124 Test12= 5.55D-14 1.00D-09 XBig12= 6.23D-15
2.97D-09.
4 vectors produced by pass125 Test12= 5.55D-14 1.00D-09 XBig12= 5.33D-15
3.00D-09.
4 vectors produced by pass126 Test12= 5.55D-14 1.00D-09 XBig12= 7.62D-15
3.63D-09.
4 vectors produced by pass127 Test12= 5.55D-14 1.00D-09 XBig12= 5.37D-15
3.81D-09.
 4 vectors produced by pass128 Test12= 5.55D-14 1.00D-09 XBig12= 4.29D-15
2.29D-09.
4 vectors produced by pass129 Test12= 5.55D-14 1.00D-09 XBig12= 8.64D-15
3.84D-09.
4 vectors produced by pass130 Test12= 5.55D-14 1.00D-09 XBig12= 9.98D-15
4.30D-09.
4 vectors produced by pass131 Test12= 5.55D-14 1.00D-09 XBig12= 8.34D-15
3.73D-09.
4 vectors produced by pass132 Test12= 5.55D-14 1.00D-09 XBig12= 7.13D-15
3.32D-09.
4 vectors produced by pass133 Test12= 5.55D-14 1.00D-09 XBig12= 9.34D-15
3.85D-09.
4 vectors produced by pass134 Test12= 5.55D-14 1.00D-09 XBig12= 4.01D-15
2.85D-09.
4 vectors produced by pass135 Test12= 5.55D-14 1.00D-09 XBig12= 1.00D-14
3.76D-09.
4 vectors produced by pass136 Test12= 5.55D-14 1.00D-09 XBig12= 6.07D-15
3.18D-09.
4 vectors produced by pass137 Test12= 5.55D-14 1.00D-09 XBig12= 6.19D-15
2.98D-09.
4 vectors produced by pass138 Test12= 5.55D-14 1.00D-09 XBig12= 9.50D-15
3.48D-09.
4 vectors produced by pass139 Test12= 5.55D-14 1.00D-09 XBig12= 8.72D-15
3.75D-09.
4 vectors produced by pass140 Test12= 5.55D-14 1.00D-09 XBig12= 9.03D-15
3.24D-09.
4 vectors produced by pass141 Test12= 5.55D-14 1.00D-09 XBig12= 6.71D-15
2.80D-09.
4 vectors produced by pass142 Test12= 5.55D-14 1.00D-09 XBig12= 5.44D-15
2.97D-09.
4 vectors produced by pass143 Test12= 5.55D-14 1.00D-09 XBig12= 4.89D-15
2.87D-09.
4 vectors produced by pass144 Test12= 5.55D-14 1.00D-09 XBig12= 2.73D-15
2.13D-09.
4 vectors produced by pass145 Test12= 5.55D-14 1.00D-09 XBig12= 5.00D-15
2.61D-09.
4 vectors produced by pass146 Test12= 5.55D-14 1.00D-09 XBig12= 1.01D-14
4.61D-09.
4 vectors produced by pass147 Test12= 5.55D-14 1.00D-09 XBig12= 7.91D-15
3.87D-09.
4 vectors produced by pass148 Test12= 5.55D-14 1.00D-09 XBig12= 1.14D-14
3.72D-09.
3 vectors produced by pass149 Test12= 5.55D-14 1.00D-09 XBig12= 3.51D-15
2.16D-09.
1 vectors produced by pass150 Test12= 5.55D-14 1.00D-09 XBig12= 2.05D-15
1.77D-09.
InvSVY: IOpt=1 It= 1 EMax= 3.91D-14
Solved reduced A of dimension 1845 with 120 vectors.
Isotropic polarizability for W= 0.000000 337.30 Bohr**3.
Dipole-magnetic dipole polarizability for W= 0.000000:
1 2 3
1 -0.251421D+02 -0.161790D+02 -0.293509D+02
2 0.424275D+03 -0.121554D+03 -0.315577D+03
3 0.116556D+03 0.511286D+02 0.150936D+03
DQ contribution to OR G for W= 0.000000:
1 2 3
1 -0.727076D+02 0.537224D+03 -0.152630D+03
2 0.178615D+03 -0.261532D+03 -0.105980D+04
3 0.479810D+03 0.534993D+03 0.334239D+03
Optical Rotation G' tensor for W= 0.000000:
1 2 3
1 -0.348616D+01 -0.125442D+02 0.190961D+02
2 -0.125442D+02 -0.248606D+01 0.511758D+00
3 0.190961D+02 0.511758D+00 0.102116D+02
OR G Eigenvalues: -22.7153 1.4793 25.4754 Iso= -1.4131
Eigenvectors:
(1) 0.755682 0.479875 -0.445718
(2) -0.245140 0.838323 0.486951
(3) 0.607331 -0.258716 0.751142
w= 0.000000 a.u., Optical Rotation Beta= -1.4131 au.
Molar Mass = 375.3063 grams/mole, [Alpha]D (static) = -145.54 deg.
AAT (total):
-0.2621 -0.2395 1.0178
-0.1385 -0.2219 0.3230
0.2931 0.4960 0.3656
-0.2073 0.3823 -0.0853
0.0777 -0.1858 -0.2060
0.4867 0.1567 0.1729
0.0431 -1.1185 0.2544
0.2946 -0.2801 -0.7335
0.0600 -0.4890 0.0731
0.1198 0.2731 -0.0917
-0.0412 0.2471 -0.2055
-0.5298 -0.0762 -0.1641
0.3960 -0.2773 -0.6710
-0.0582 0.0453 0.3568
-0.5033 0.1779 -0.3592
-0.0236 0.3366 -0.0074
-0.1524 0.1169 0.5620
-0.0233 0.2024 -0.0242
-0.0757 0.3841 1.0310
-0.5776 0.1543 6.1488
-1.3969 -5.4630 -0.0833
0.1076 -0.4654 -0.1262
-0.0815 -0.1465 0.6124
0.2280 -0.8096 0.0234
-0.0581 -0.0165 0.4704
0.3457 0.1039 -2.0249
-0.5429 2.0430 0.0015
-0.2623 -0.9022 -0.2329
-0.1265 0.0464 -1.6053
0.4379 2.0901 0.2239
0.2350 0.3791 -0.1066
0.4942 -0.1600 -1.4444
0.6792 2.8353 -0.0338
0.0874 0.0149 -1.1636
0.2767 0.0128 -3.0620
0.6269 0.8020 -0.0936
0.0364 1.5331 -0.2879
-0.3832 -0.0756 0.1159
0.4962 0.8799 0.0435
-0.0776 -1.2434 -0.5295
1.0394 0.6389 -0.1008
0.3578 -0.8508 0.0185
-0.1798 0.2358 0.0992
0.5858 0.1053 -0.5431
-0.0342 -0.2573 0.0368
0.0316 0.5614 1.1222
-0.9442 -0.3879 0.2170
-1.2812 0.2246 -0.0844
0.1258 -0.7637 -0.2969
0.2765 -0.2942 -0.6892
-0.2053 0.4020 -0.0059
0.0263 -0.2470 -0.0133
0.0217 -0.0049 -0.0010
0.0138 -0.0280 -0.0348
-0.0970 2.9274 0.0655
-0.6308 -0.0687 0.5517
0.3049 -1.4284 0.1219
0.2070 -2.6565 0.3458
0.2207 -0.2208 -0.1611
0.1383 1.4302 0.2550
0.1595 0.6689 -0.0594
-0.4986 0.3558 0.4559
0.4606 -0.1149 -0.2811
0.2859 -0.8519 0.1920
-0.4356 0.9006 0.0738
0.0946 0.8597 -1.0062
-0.1537 0.4463 0.0083
0.3816 -0.4201 0.0876
-0.3299 -0.9129 0.2114
-0.3999 0.1280 -0.7210
0.3881 0.3772 -0.2235
-0.3621 -0.1541 -0.0930
-0.0731 0.7200 -0.0929
-0.0082 0.2429 0.0195
-0.1212 -0.2951 -0.2084
0.0363 -1.3260 0.1827
-0.1413 -0.0998 -0.6465
-0.0261 1.3360 0.0799
-0.0224 0.1685 -0.0588
0.6557 -0.0128 2.4687
0.0061 -2.8764 0.0279
-0.0679 0.0372 0.0943
0.0209 0.0225 0.0216
0.0021 -0.2831 0.0373
0.0973 -0.0245 -0.3387
0.0545 -0.0252 -0.0054
0.1026 -0.2574 -0.0796
0.0454 0.0333 -0.2804
-0.0159 0.0158 0.0666
0.0593 -0.2902 -0.0619
-0.0439 -0.1454 0.5336
0.1313 -0.0951 0.1682
-0.1572 -0.1216 0.1135
-0.0306 0.5583 -0.6535
-0.8600 -0.0438 0.6452
0.7888 -0.3789 0.0256
-0.0501 0.0545 -0.2269
0.0299 0.0849 0.0850
0.0991 0.1166 0.0700
0.0168 0.2284 0.0050
-0.0401 0.0861 -0.0446
-0.0948 -0.1096 -0.0029
0.0388 -0.0173 0.1178
0.0428 -0.3149 -0.2641
-0.0354 0.1509 0.2724
 0.0475 -0.1748 0.3195
-0.0261 -0.1348 -0.3152
-0.0319 0.4280 0.0839
-0.0240 0.0763 0.1186
-0.0207 -0.1925 -0.2574
0.0730 0.2746 0.2296
-0.0545 0.2535 -0.1220
-0.0144 -0.2425 -0.3003
0.0076 0.1036 0.3052
0.0322 -0.3774 0.3849
0.3006 0.0818 -0.4549
-0.3854 0.5365 -0.0777
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) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(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) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (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 -- -24.73567 -24.73129 -24.73110 -19.18440 -19.15752
Alpha occ. eigenvalues -- -19.12769 -14.38331 -14.33621 -14.32644 -10.45431
Alpha occ. eigenvalues -- -10.31159 -10.26776 -10.26558 -10.26166 -10.25128
Alpha occ. eigenvalues -- -10.24588 -10.24299 -10.23709 -10.22849 -10.22506
Alpha occ. eigenvalues -- -10.22006 -10.21970 -10.21038 -10.20889 -10.20738
Alpha occ. eigenvalues -- -10.19896 -10.19657 -1.34000 -1.25314 -1.24841
Alpha occ. eigenvalues -- -1.10265 -1.08301 -1.05818 -0.97968 -0.93935
Alpha occ. eigenvalues -- -0.92906 -0.90488 -0.88813 -0.82301 -0.81432
Alpha occ. eigenvalues -- -0.80656 -0.78189 -0.77265 -0.73867 -0.71667
Alpha occ. eigenvalues -- -0.67884 -0.66865 -0.65100 -0.63726 -0.62443
Alpha occ. eigenvalues -- -0.62022 -0.61761 -0.59719 -0.58217 -0.57546
Alpha occ. eigenvalues -- -0.56442 -0.54994 -0.54484 -0.52270 -0.51084
Alpha occ. eigenvalues -- -0.49810 -0.49655 -0.49265 -0.49122 -0.47969
Alpha occ. eigenvalues -- -0.47677 -0.46885 -0.46105 -0.45613 -0.45211
Alpha occ. eigenvalues -- -0.44991 -0.44278 -0.43868 -0.43574 -0.42940
Alpha occ. eigenvalues -- -0.42471 -0.42200 -0.41739 -0.40453 -0.39819
Alpha occ. eigenvalues -- -0.39452 -0.39183 -0.38634 -0.38488 -0.37962
Alpha occ. eigenvalues -- -0.36592 -0.36128 -0.35165 -0.34102 -0.33886
Alpha occ. eigenvalues -- -0.31391 -0.30207 -0.29414 -0.28624 -0.26239
Alpha occ. eigenvalues -- -0.25390
Alpha virt. eigenvalues -- -0.08550 -0.05821 -0.05675 -0.03925 -0.01514
Alpha virt. eigenvalues -- -0.00943 -0.00416 -0.00057 0.00278 0.00785
Alpha virt. eigenvalues -- 0.01069 0.01303 0.01816 0.02178 0.02401
Alpha virt. eigenvalues -- 0.03322 0.03392 0.03835 0.03959 0.04218
Alpha virt. eigenvalues -- 0.04639 0.05338 0.05453 0.05632 0.05710
Alpha virt. eigenvalues -- 0.06031 0.06376 0.06920 0.07198 0.07385
Alpha virt. eigenvalues -- 0.07447 0.07721 0.08539 0.09114 0.09168
Alpha virt. eigenvalues -- 0.09579 0.09861 0.09971 0.10374 0.10528
Alpha virt. eigenvalues -- 0.10585 0.10768 0.11091 0.11387 0.11705
Alpha virt. eigenvalues -- 0.11773 0.11800 0.12225 0.12547 0.12660
Alpha virt. eigenvalues -- 0.13022 0.13175 0.13404 0.13520 0.13786
Alpha virt. eigenvalues -- 0.13953 0.14281 0.14450 0.14677 0.14901
Alpha virt. eigenvalues -- 0.15087 0.15439 0.15746 0.15991 0.16224
Alpha virt. eigenvalues -- 0.16609 0.16874 0.16969 0.17537 0.17761
Alpha virt. eigenvalues -- 0.18115 0.18233 0.18358 0.18904 0.19076
Alpha virt. eigenvalues -- 0.19303 0.19588 0.19775 0.20209 0.20630
Alpha virt. eigenvalues -- 0.21114 0.21231 0.21594 0.21808 0.21916
Alpha virt. eigenvalues -- 0.22103 0.22416 0.22555 0.22974 0.23126
Alpha virt. eigenvalues -- 0.23651 0.23936 0.23950 0.24124 0.24412
Alpha virt. eigenvalues -- 0.24691 0.24818 0.25406 0.25559 0.25714
Alpha virt. eigenvalues -- 0.25830 0.25992 0.26336 0.26736 0.27024
Alpha virt. eigenvalues -- 0.27338 0.27484 0.27897 0.28212 0.28485
Alpha virt. eigenvalues -- 0.28745 0.29044 0.29272 0.29669 0.29946
Alpha virt. eigenvalues -- 0.30067 0.30266 0.30501 0.30574 0.30915
Alpha virt. eigenvalues -- 0.31281 0.31589 0.31828 0.32164 0.32544
Alpha virt. eigenvalues -- 0.32838 0.33081 0.33400 0.33893 0.34263
Alpha virt. eigenvalues -- 0.34605 0.34817 0.35087 0.35340 0.36144
Alpha virt. eigenvalues -- 0.36262 0.36655 0.36917 0.37336 0.37688
Alpha virt. eigenvalues -- 0.37884 0.38183 0.38511 0.38874 0.39696
Alpha virt. eigenvalues -- 0.39951 0.40208 0.41221 0.41283 0.41822
Alpha virt. eigenvalues -- 0.42547 0.43469 0.44246 0.45545 0.45638
Alpha virt. eigenvalues -- 0.46357 0.46666 0.48826 0.49407 0.49730
Alpha virt. eigenvalues -- 0.50378 0.51049 0.52001 0.52326 0.53498
Alpha virt. eigenvalues -- 0.53643 0.53810 0.54362 0.54990 0.55168
Alpha virt. eigenvalues -- 0.55481 0.56159 0.56697 0.56917 0.57249
Alpha virt. eigenvalues -- 0.57822 0.59687 0.59801 0.60577 0.60815
Alpha virt. eigenvalues -- 0.61204 0.61614 0.62079 0.62339 0.62886
Alpha virt. eigenvalues -- 0.63890 0.64004 0.64224 0.64337 0.65232
Alpha virt. eigenvalues -- 0.65698 0.66125 0.66234 0.67188 0.67619
Alpha virt. eigenvalues -- 0.68015 0.68378 0.69037 0.69192 0.69848
Alpha virt. eigenvalues -- 0.70390 0.70553 0.70820 0.71764 0.72510
Alpha virt. eigenvalues -- 0.72791 0.73003 0.73536 0.74451 0.74885
Alpha virt. eigenvalues -- 0.75979 0.76423 0.77547 0.78153 0.78618
Alpha virt. eigenvalues -- 0.79196 0.79748 0.79990 0.80546 0.82396
Alpha virt. eigenvalues -- 0.83512 0.84354 0.84775 0.85212 0.86585
Alpha virt. eigenvalues -- 0.87165 0.88259 0.88513 0.89028 0.89146
Alpha virt. eigenvalues -- 0.89365 0.89955 0.90480 0.90698 0.90978
Alpha virt. eigenvalues -- 0.92027 0.93117 0.93668 0.94637 0.95690
Alpha virt. eigenvalues -- 0.96846 0.96966 0.97826 0.98515 0.98945
Alpha virt. eigenvalues -- 0.99748 1.00630 1.00741 1.01292 1.01640
Alpha virt. eigenvalues -- 1.02566 1.02924 1.03415 1.03820 1.04424
Alpha virt. eigenvalues -- 1.05132 1.05606 1.05772 1.07290 1.07538
Alpha virt. eigenvalues -- 1.07950 1.09040 1.09620 1.09893 1.10627
Alpha virt. eigenvalues -- 1.12261 1.12366 1.13836 1.15191 1.16677
Alpha virt. eigenvalues -- 1.17074 1.17573 1.20141 1.21315 1.23362
Alpha virt. eigenvalues -- 1.25065 1.25769 1.26837 1.27033 1.27379
Alpha virt. eigenvalues -- 1.27750 1.28212 1.28784 1.29549 1.31530
Alpha virt. eigenvalues -- 1.32076 1.32267 1.33855 1.36234 1.36865
Alpha virt. eigenvalues -- 1.37924 1.40159 1.41512 1.41989 1.43097
Alpha virt. eigenvalues -- 1.44716 1.46031 1.46051 1.46924 1.47076
Alpha virt. eigenvalues -- 1.48060 1.48980 1.49545 1.49682 1.50624
Alpha virt. eigenvalues -- 1.50982 1.51641 1.51744 1.52576 1.52900
Alpha virt. eigenvalues -- 1.53729 1.53874 1.54378 1.54701 1.55575
Alpha virt. eigenvalues -- 1.57321 1.57987 1.59220 1.59730 1.60100
Alpha virt. eigenvalues -- 1.60453 1.61602 1.62076 1.63480 1.64027
Alpha virt. eigenvalues -- 1.64401 1.64882 1.65977 1.67158 1.67817
Alpha virt. eigenvalues -- 1.68325 1.68976 1.71447 1.72292 1.72541
Alpha virt. eigenvalues -- 1.72977 1.73755 1.74558 1.75209 1.75865
Alpha virt. eigenvalues -- 1.76416 1.76893 1.77461 1.78260 1.80999
Alpha virt. eigenvalues -- 1.81829 1.83709 1.85716 1.86210 1.87480
Alpha virt. eigenvalues -- 1.88528 1.89589 1.90598 1.90937 1.91345
Alpha virt. eigenvalues -- 1.91805 1.92524 1.94429 1.94444 1.94830
Alpha virt. eigenvalues -- 1.95861 1.96295 1.97333 1.97897 1.98573
Alpha virt. eigenvalues -- 2.01062 2.01615 2.03652 2.03888 2.04827
Alpha virt. eigenvalues -- 2.05688 2.06654 2.07004 2.07852 2.08849
Alpha virt. eigenvalues -- 2.08974 2.09546 2.10642 2.11036 2.11502
Alpha virt. eigenvalues -- 2.13113 2.14154 2.14926 2.16836 2.19668
Alpha virt. eigenvalues -- 2.20708 2.21574 2.23588 2.25428 2.27219
Alpha virt. eigenvalues -- 2.28130 2.29339 2.31657 2.31904 2.34679
Alpha virt. eigenvalues -- 2.37060 2.38287 2.41159 2.42091 2.43626
Alpha virt. eigenvalues -- 2.43959 2.44908 2.48871 2.52125 2.54544
Alpha virt. eigenvalues -- 2.55648 2.57649 2.59296 2.59859 2.59986
Alpha virt. eigenvalues -- 2.60957 2.61534 2.62726 2.62925 2.64854
Alpha virt. eigenvalues -- 2.66352 2.67779 2.68195 2.69016 2.70787
Alpha virt. eigenvalues -- 2.72117 2.73018 2.73355 2.74001 2.75115
Alpha virt. eigenvalues -- 2.76209 2.77000 2.77850 2.78063 2.79019
Alpha virt. eigenvalues -- 2.79553 2.80079 2.80918 2.83388 2.83792
Alpha virt. eigenvalues -- 2.84647 2.84681 2.84976 2.85612 2.87169
Alpha virt. eigenvalues -- 2.89082 2.89312 2.90333 2.91933 2.92288
Alpha virt. eigenvalues -- 2.93156 2.94448 2.96145 2.97101 2.98095
Alpha virt. eigenvalues -- 2.98525 2.99958 3.00752 3.02743 3.03993
Alpha virt. eigenvalues -- 3.04624 3.06268 3.06385 3.06674 3.07109
Alpha virt. eigenvalues -- 3.08328 3.08696 3.10939 3.12359 3.13933
Alpha virt. eigenvalues -- 3.17411 3.17793 3.18961 3.20261 3.21874
Alpha virt. eigenvalues -- 3.22690 3.23404 3.28331 3.29840 3.32613
Alpha virt. eigenvalues -- 3.33699 3.36184 3.37406 3.39294 3.41881
Alpha virt. eigenvalues -- 3.44881 3.48433 3.49693 3.51896 3.55757
Alpha virt. eigenvalues -- 3.57824 3.57971 3.60217 3.63782 3.65866
Alpha virt. eigenvalues -- 3.69234 3.72757 3.73149 3.75194 3.75595
Alpha virt. eigenvalues -- 3.77284 3.79481 3.79852 3.87801 3.88978
Alpha virt. eigenvalues -- 3.89478 3.90677 3.91859 3.92949 3.95753
Alpha virt. eigenvalues -- 3.97247 3.97374 3.98573 4.00719 4.02783
Alpha virt. eigenvalues -- 4.04135 4.04904 4.05930 4.07377 4.10184
Alpha virt. eigenvalues -- 4.13291 4.13876 4.15236 4.17135 4.17560
Alpha virt. eigenvalues -- 4.19321 4.22610 4.22937 4.29978 4.59977
Alpha virt. eigenvalues -- 4.60660 4.69368 4.81523 4.82411 4.83722
Alpha virt. eigenvalues -- 4.88487 4.93532 5.03280 5.05011 5.07030
Alpha virt. eigenvalues -- 5.08615 5.28179 5.38892 5.45848 5.65193
Alpha virt. eigenvalues -- 5.80941 5.83996 6.28339 6.32623 6.34181
Alpha virt. eigenvalues -- 6.37887 6.40317 6.43320 6.48481 6.69860
Alpha virt. eigenvalues -- 6.75566 23.48178 23.59309 23.59707 23.77887
Alpha virt. eigenvalues -- 23.85026 23.87363 23.90139 23.90921 23.91667
Alpha virt. eigenvalues -- 23.93081 23.99514 24.00588 24.07246 24.09205
Alpha virt. eigenvalues -- 24.14397 24.16036 24.45135 24.45344 35.62724
Alpha virt. eigenvalues -- 35.87825 35.88218 49.92429 49.95677 50.01945
Alpha virt. eigenvalues -- 66.72967 66.76570 66.82296
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 38.197338 4.156793 -8.173372 0.560128 -3.035498 -15.217455
2 C 4.156793 15.798642 -0.552200 -1.595447 -1.386308 -8.781654
3 C -8.173372 -0.552200 30.515450 -4.437831 -5.351815 1.414123
4 C 0.560128 -1.595447 -4.437831 14.480094 1.797730 -6.785267
5 C -3.035498 -1.386308 -5.351815 1.797730 11.493763 1.902829
6 C -15.217455 -8.781654 1.414123 -6.785267 1.902829 42.210681
7 C -10.850544 0.184183 -6.548581 2.559540 1.479980 0.238595
8 C 1.865027 -1.615516 1.194837 -1.784652 -1.873270 -11.373523
9 N -0.012152 0.020844 0.016802 0.011686 0.029645 0.900534
10 F 0.403685 0.082656 0.051076 -0.010866 -0.034090 -0.335688
11 F 0.401789 0.137217 0.075727 -0.012992 -0.041043 -0.392538
12 F -0.476140 0.362031 0.268812 -0.008232 -0.004730 -0.124984
13 N 0.290592 0.099682 -0.510743 -0.069397 0.020330 0.024836
14 C -1.011392 -1.343293 -1.081986 1.410675 0.471876 0.303834
15 C 0.036288 0.527520 0.372194 -0.904469 0.082445 -0.164048
16 O -0.035130 -0.022027 -0.180230 0.052814 0.080167 0.029414
17 C 0.133986 0.316847 0.153599 -0.318491 -0.182368 -0.015073
18 H -0.011214 0.000776 -0.085261 0.015919 0.012909 0.007479
19 O -0.000192 -0.002522 0.000393 0.002907 0.000310 0.000185
20 C 0.014189 0.027999 0.077880 -0.040597 -0.005231 -0.005513
21 C 0.002854 0.013366 0.010408 -0.015287 -0.000788 -0.000953
22 C -0.000364 -0.002349 -0.001644 0.001947 0.000178 0.000051
23 C 0.001433 0.009594 0.008274 -0.013525 -0.006638 0.000076
24 C 0.000729 0.001840 0.008263 -0.003982 -0.000830 -0.000373
25 C 0.000280 0.001855 0.002312 -0.002570 -0.000237 -0.000076
26 C 0.000020 0.000126 0.000555 -0.000279 -0.000015 -0.000007
27 N 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000
28 H 0.299911 0.331882 -0.450297 -0.092631 0.055980 0.239616
29 H 0.031403 -0.040735 -0.347012 0.550586 0.111479 -0.031183
30 H 0.206013 0.080155 0.121699 -0.040506 0.233206 -0.175838
31 H -0.250310 -0.180896 0.358444 0.147742 -0.036067 -0.089383
32 O 0.000401 0.011483 -0.008659 -0.010387 -0.005071 0.005572
33 H -0.000836 -0.003712 -0.008305 0.012997 0.002995 0.001754
34 H 0.000367 0.011449 0.004762 -0.022475 -0.004646 0.001550
35 H 0.000174 0.000696 0.000744 -0.000774 -0.000075 -0.000032
36 H -0.000003 -0.000034 0.000005 0.000036 0.000002 0.000001
37 H 0.000296 0.001062 0.004335 -0.001838 -0.001238 -0.000177
38 H -0.000018 -0.000125 -0.000123 0.000198 0.000039 0.000007
39 H 0.001369 0.004493 -0.005242 0.007000 0.001446 0.001291
7 8 9 10 11 12
1 C -10.850544 1.865027 -0.012152 0.403685 0.401789 -0.476140
2 C 0.184183 -1.615516 0.020844 0.082656 0.137217 0.362031
3 C -6.548581 1.194837 0.016802 0.051076 0.075727 0.268812
4 C 2.559540 -1.784652 0.011686 -0.010866 -0.012992 -0.008232
5 C 1.479980 -1.873270 0.029645 -0.034090 -0.041043 -0.004730
6 C 0.238595 -11.373523 0.900534 -0.335688 -0.392538 -0.124984
7 C 21.474670 -4.021478 0.049497 0.003369 -0.021316 0.119958
8 C -4.021478 26.119226 -0.735153 0.024486 0.039387 0.054309
9 N 0.049497 -0.735153 6.967012 -0.002063 -0.001781 -0.000862
10 F 0.003369 0.024486 -0.002063 8.964324 -0.058296 -0.029208
11 F -0.021316 0.039387 -0.001781 -0.058296 8.962235 -0.027879
12 F 0.119958 0.054309 -0.000862 -0.029208 -0.027879 9.013130
13 N 0.024270 -0.004449 -0.000164 0.000491 0.000444 0.000527
14 C -0.200137 0.010899 0.000376 -0.000341 -0.000302 -0.000003
15 C -0.026583 0.016986 -0.000058 -0.000014 -0.000085 0.000102
16 O -0.003544 0.002019 0.000004 0.000001 0.000001 0.000000
17 C 0.006576 -0.006819 0.000008 0.000022 -0.000027 -0.000108
18 H -0.002358 0.000323 0.000002 -0.000002 -0.000001 0.000004
19 O 0.000002 0.000010 0.000000 0.000000 0.000000 0.000000
20 C 0.001270 -0.000082 0.000000 0.000000 0.000000 -0.000001
21 C 0.000175 -0.000026 0.000000 0.000000 0.000000 0.000000
22 C -0.000010 0.000002 0.000000 0.000000 0.000000 0.000000
23 C -0.000060 -0.000076 0.000000 0.000000 0.000000 0.000000
24 C 0.000050 -0.000006 0.000000 0.000000 0.000000 0.000000
25 C 0.000009 -0.000003 0.000000 0.000000 0.000000 0.000000
26 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
27 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
28 H -0.057123 -0.016396 0.000692 -0.002996 -0.004643 -0.024092
29 H 0.066095 0.011570 -0.000630 -0.000271 -0.000272 -0.000579
30 H -0.044820 -0.094316 0.001328 0.000644 0.000706 0.000563
31 H 0.029111 -0.026699 0.000181 0.000339 0.000543 0.006958
32 O -0.001438 0.000440 0.000000 0.000000 -0.000001 -0.000007
33 H -0.000072 0.000280 0.000000 0.000000 -0.000001 0.000000
34 H -0.000973 -0.000026 0.000000 -0.000001 0.000006 -0.000007
35 H 0.000009 -0.000002 0.000000 0.000000 0.000000 0.000000
36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
37 H -0.000008 -0.000055 0.000000 0.000000 0.000000 0.000000
38 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000
39 H -0.000315 0.000271 -0.000001 -0.000001 -0.000001 -0.000014
13 14 15 16 17 18
1 C 0.290592 -1.011392 0.036288 -0.035130 0.133986 -0.011214
2 C 0.099682 -1.343293 0.527520 -0.022027 0.316847 0.000776
3 C -0.510743 -1.081986 0.372194 -0.180230 0.153599 -0.085261
4 C -0.069397 1.410675 -0.904469 0.052814 -0.318491 0.015919
5 C 0.020330 0.471876 0.082445 0.080167 -0.182368 0.012909
6 C 0.024836 0.303834 -0.164048 0.029414 -0.015073 0.007479
7 C 0.024270 -0.200137 -0.026583 -0.003544 0.006576 -0.002358
8 C -0.004449 0.010899 0.016986 0.002019 -0.006819 0.000323
9 N -0.000164 0.000376 -0.000058 0.000004 0.000008 0.000002
10 F 0.000491 -0.000341 -0.000014 0.000001 0.000022 -0.000002
11 F 0.000444 -0.000302 -0.000085 0.000001 -0.000027 -0.000001
12 F 0.000527 -0.000003 0.000102 0.000000 -0.000108 0.000004
13 N 7.261531 -0.206074 -0.942181 -0.042737 0.535000 -0.019438
14 C -0.206074 11.638765 -3.596289 0.405468 -0.293520 -0.114419
15 C -0.942181 -3.596289 15.763920 -0.205915 -3.958462 0.525001
16 O -0.042737 0.405468 -0.205915 8.074666 0.194914 -0.012991
17 C 0.535000 -0.293520 -3.958462 0.194914 10.005230 -0.054430
18 H -0.019438 -0.114419 0.525001 -0.012991 -0.054430 0.565343
19 O -0.014009 0.077691 -0.375346 -0.004014 0.359503 0.005420
20 C 0.011246 -0.297850 0.674153 0.000980 -0.142614 -0.053471
21 C -0.002956 -0.234388 0.544206 -0.002041 -0.571230 -0.037304
22 C 0.000126 0.003287 0.079598 0.000196 -0.043064 -0.006633
23 C 0.024727 0.042473 -1.354909 0.004654 0.105988 0.054270
24 C -0.000961 -0.064658 0.027593 -0.002234 -0.634790 0.008907
25 C 0.001006 -0.038151 -0.072052 -0.000141 -0.232618 0.003410
26 C 0.000064 -0.009894 0.020389 0.000015 0.031303 0.000857
27 N 0.000000 0.000043 -0.000121 0.000000 -0.001509 -0.000010
28 H 0.001460 -0.020827 0.053553 0.001216 -0.001963 0.001478
29 H -0.020437 0.032334 -0.037895 -0.010807 -0.014500 -0.001132
30 H -0.005252 0.008632 0.008783 0.001998 -0.000707 0.000036
31 H 0.318032 0.169707 -0.256890 -0.000384 0.029455 -0.009248
32 O 0.174756 -0.253895 -0.006698 0.013493 0.141750 -0.051178
33 H -0.004675 0.014458 -0.106767 0.016526 0.387235 -0.022784
34 H 0.028031 -0.097259 -0.115481 0.000734 0.425702 0.009076
35 H 0.000334 -0.008400 -0.013343 0.000145 -0.001496 -0.000814
36 H -0.000020 0.001372 0.002390 -0.000006 -0.000564 -0.000093
37 H 0.002461 0.013225 -0.049203 -0.001782 0.018698 0.003934
38 H -0.000057 0.000660 0.001317 0.000060 0.000664 -0.000445
39 H -0.030338 0.058232 0.142125 -0.002252 -0.114942 -0.004550
19 20 21 22 23 24
1 C -0.000192 0.014189 0.002854 -0.000364 0.001433 0.000729
2 C -0.002522 0.027999 0.013366 -0.002349 0.009594 0.001840
3 C 0.000393 0.077880 0.010408 -0.001644 0.008274 0.008263
4 C 0.002907 -0.040597 -0.015287 0.001947 -0.013525 -0.003982
5 C 0.000310 -0.005231 -0.000788 0.000178 -0.006638 -0.000830
6 C 0.000185 -0.005513 -0.000953 0.000051 0.000076 -0.000373
7 C 0.000002 0.001270 0.000175 -0.000010 -0.000060 0.000050
8 C 0.000010 -0.000082 -0.000026 0.000002 -0.000076 -0.000006
9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 F 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000
13 N -0.014009 0.011246 -0.002956 0.000126 0.024727 -0.000961
14 C 0.077691 -0.297850 -0.234388 0.003287 0.042473 -0.064658
15 C -0.375346 0.674153 0.544206 0.079598 -1.354909 0.027593
16 O -0.004014 0.000980 -0.002041 0.000196 0.004654 -0.002234
17 C 0.359503 -0.142614 -0.571230 -0.043064 0.105988 -0.634790
18 H 0.005420 -0.053471 -0.037304 -0.006633 0.054270 0.008907
19 O 8.246455 0.016174 -0.421755 -0.058597 0.261198 0.065147
20 C 0.016174 11.065148 0.406819 -0.291168 -2.029667 -1.999530
21 C -0.421755 0.406819 8.939128 0.635075 -2.817532 0.390961
22 C -0.058597 -0.291168 0.635075 7.405450 -0.394372 -0.747809
23 C 0.261198 -2.029667 -2.817532 -0.394372 10.694205 0.498009
24 C 0.065147 -1.999530 0.390961 -0.747809 0.498009 8.019077
25 C 0.034241 -0.308187 -0.146272 -0.958370 -0.291423 1.530551
26 C -0.004599 -0.781855 -0.664468 0.500465 0.303651 -1.435223
27 N -0.000017 0.012492 0.020032 -0.037448 -0.015264 0.078354
28 H 0.000028 0.000926 0.000803 -0.000114 -0.000799 -0.000013
29 H 0.000036 0.001166 0.000186 -0.000073 -0.001322 -0.000083
30 H 0.000001 0.000031 0.000015 0.000000 -0.000020 0.000008
31 H 0.001412 -0.010571 -0.011300 0.002185 0.014367 -0.000223
32 O 0.006587 -0.030680 -0.027036 -0.002445 0.066240 0.002096
33 H -0.037103 0.028261 -0.001487 0.002330 0.013818 -0.011768
34 H -0.051662 -0.066678 0.006221 -0.003467 0.125944 0.022770
35 H -0.007755 -0.086334 0.464913 0.012592 -0.038121 0.001893
36 H -0.001370 0.032033 -0.055672 0.375089 0.041213 0.017479
37 H -0.006575 -0.341526 -0.132695 -0.028867 0.680897 0.072447
38 H -0.002768 0.094800 0.038703 0.050750 -0.034477 0.286930
39 H 0.007615 0.037463 -0.005282 -0.006176 -0.028389 -0.002930
25 26 27 28 29 30
1 C 0.000280 0.000020 0.000000 0.299911 0.031403 0.206013
2 C 0.001855 0.000126 0.000000 0.331882 -0.040735 0.080155
3 C 0.002312 0.000555 -0.000001 -0.450297 -0.347012 0.121699
4 C -0.002570 -0.000279 0.000000 -0.092631 0.550586 -0.040506
5 C -0.000237 -0.000015 0.000000 0.055980 0.111479 0.233206
6 C -0.000076 -0.000007 0.000000 0.239616 -0.031183 -0.175838
7 C 0.000009 0.000001 0.000000 -0.057123 0.066095 -0.044820
8 C -0.000003 0.000000 0.000000 -0.016396 0.011570 -0.094316
9 N 0.000000 0.000000 0.000000 0.000692 -0.000630 0.001328
10 F 0.000000 0.000000 0.000000 -0.002996 -0.000271 0.000644
11 F 0.000000 0.000000 0.000000 -0.004643 -0.000272 0.000706
12 F 0.000000 0.000000 0.000000 -0.024092 -0.000579 0.000563
13 N 0.001006 0.000064 0.000000 0.001460 -0.020437 -0.005252
14 C -0.038151 -0.009894 0.000043 -0.020827 0.032334 0.008632
15 C -0.072052 0.020389 -0.000121 0.053553 -0.037895 0.008783
16 O -0.000141 0.000015 0.000000 0.001216 -0.010807 0.001998
17 C -0.232618 0.031303 -0.001509 -0.001963 -0.014500 -0.000707
18 H 0.003410 0.000857 -0.000010 0.001478 -0.001132 0.000036
19 O 0.034241 -0.004599 -0.000017 0.000028 0.000036 0.000001
20 C -0.308187 -0.781855 0.012492 0.000926 0.001166 0.000031
21 C -0.146272 -0.664468 0.020032 0.000803 0.000186 0.000015
22 C -0.958370 0.500465 -0.037448 -0.000114 -0.000073 0.000000
23 C -0.291423 0.303651 -0.015264 -0.000799 -0.001322 -0.000020
24 C 1.530551 -1.435223 0.078354 -0.000013 -0.000083 0.000008
25 C 12.812466 -8.901090 0.739606 0.000059 -0.000023 0.000001
26 C -8.901090 18.998318 -0.515936 0.000005 -0.000004 0.000000
27 N 0.739606 -0.515936 6.994753 0.000000 0.000000 0.000000
28 H 0.000059 0.000005 0.000000 0.528429 -0.000725 0.001310
29 H -0.000023 -0.000004 0.000000 -0.000725 0.471064 -0.025102
30 H 0.000001 0.000000 0.000000 0.001310 -0.025102 0.486846
31 H -0.000619 -0.000064 0.000001 -0.042697 0.000507 -0.000106
32 O 0.003226 0.000095 0.000000 -0.009370 0.000282 -0.000151
33 H -0.001866 -0.005309 0.000074 0.000283 0.000438 0.000018
34 H 0.012417 -0.004194 0.000043 0.000421 -0.001438 0.000015
35 H 0.007523 -0.000688 0.000407 0.000008 0.000006 0.000000
36 H -0.063153 -0.035988 0.000446 -0.000001 0.000000 0.000000
37 H 0.018692 0.062409 -0.000496 -0.000089 -0.000192 0.000008
38 H -0.057441 -0.079909 0.001115 -0.000002 0.000008 0.000000
39 H -0.002041 -0.000564 -0.000002 0.002830 0.000167 -0.000005
31 32 33 34 35 36
1 C -0.250310 0.000401 -0.000836 0.000367 0.000174 -0.000003
2 C -0.180896 0.011483 -0.003712 0.011449 0.000696 -0.000034
3 C 0.358444 -0.008659 -0.008305 0.004762 0.000744 0.000005
4 C 0.147742 -0.010387 0.012997 -0.022475 -0.000774 0.000036
5 C -0.036067 -0.005071 0.002995 -0.004646 -0.000075 0.000002
6 C -0.089383 0.005572 0.001754 0.001550 -0.000032 0.000001
7 C 0.029111 -0.001438 -0.000072 -0.000973 0.000009 0.000000
8 C -0.026699 0.000440 0.000280 -0.000026 -0.000002 0.000000
9 N 0.000181 0.000000 0.000000 0.000000 0.000000 0.000000
10 F 0.000339 0.000000 0.000000 -0.000001 0.000000 0.000000
11 F 0.000543 -0.000001 -0.000001 0.000006 0.000000 0.000000
12 F 0.006958 -0.000007 0.000000 -0.000007 0.000000 0.000000
13 N 0.318032 0.174756 -0.004675 0.028031 0.000334 -0.000020
14 C 0.169707 -0.253895 0.014458 -0.097259 -0.008400 0.001372
15 C -0.256890 -0.006698 -0.106767 -0.115481 -0.013343 0.002390
16 O -0.000384 0.013493 0.016526 0.000734 0.000145 -0.000006
17 C 0.029455 0.141750 0.387235 0.425702 -0.001496 -0.000564
18 H -0.009248 -0.051178 -0.022784 0.009076 -0.000814 -0.000093
19 O 0.001412 0.006587 -0.037103 -0.051662 -0.007755 -0.001370
20 C -0.010571 -0.030680 0.028261 -0.066678 -0.086334 0.032033
21 C -0.011300 -0.027036 -0.001487 0.006221 0.464913 -0.055672
22 C 0.002185 -0.002445 0.002330 -0.003467 0.012592 0.375089
23 C 0.014367 0.066240 0.013818 0.125944 -0.038121 0.041213
24 C -0.000223 0.002096 -0.011768 0.022770 0.001893 0.017479
25 C -0.000619 0.003226 -0.001866 0.012417 0.007523 -0.063153
26 C -0.000064 0.000095 -0.005309 -0.004194 -0.000688 -0.035988
27 N 0.000001 0.000000 0.000074 0.000043 0.000407 0.000446
28 H -0.042697 -0.009370 0.000283 0.000421 0.000008 -0.000001
29 H 0.000507 0.000282 0.000438 -0.001438 0.000006 0.000000
30 H -0.000106 -0.000151 0.000018 0.000015 0.000000 0.000000
31 H 0.412106 0.043832 -0.002173 -0.002907 -0.000068 0.000032
32 O 0.043832 8.042079 0.010087 -0.017121 0.001286 -0.000196
33 H -0.002173 0.010087 0.583333 -0.075018 0.000087 -0.000214
34 H -0.002907 -0.017121 -0.075018 0.583512 0.002352 -0.000436
35 H -0.000068 0.001286 0.000087 0.002352 0.487425 -0.019165
36 H 0.000032 -0.000196 -0.000214 -0.000436 -0.019165 0.488915
37 H 0.001644 0.002677 -0.018667 -0.003785 -0.003378 0.003093
38 H 0.000017 -0.000128 0.002346 0.000291 0.002517 -0.003642
39 H -0.022435 0.163927 0.004866 -0.002250 -0.002589 0.000129
37 38 39
1 C 0.000296 -0.000018 0.001369
2 C 0.001062 -0.000125 0.004493
3 C 0.004335 -0.000123 -0.005242
4 C -0.001838 0.000198 0.007000
5 C -0.001238 0.000039 0.001446
6 C -0.000177 0.000007 0.001291
7 C -0.000008 0.000000 -0.000315
8 C -0.000055 0.000001 0.000271
9 N 0.000000 0.000000 -0.000001
10 F 0.000000 0.000000 -0.000001
11 F 0.000000 0.000000 -0.000001
12 F 0.000000 0.000000 -0.000014
13 N 0.002461 -0.000057 -0.030338
 14 C 0.013225 0.000660 0.058232
15 C -0.049203 0.001317 0.142125
16 O -0.001782 0.000060 -0.002252
17 C 0.018698 0.000664 -0.114942
18 H 0.003934 -0.000445 -0.004550
19 O -0.006575 -0.002768 0.007615
20 C -0.341526 0.094800 0.037463
21 C -0.132695 0.038703 -0.005282
22 C -0.028867 0.050750 -0.006176
23 C 0.680897 -0.034477 -0.028389
24 C 0.072447 0.286930 -0.002930
25 C 0.018692 -0.057441 -0.002041
26 C 0.062409 -0.079909 -0.000564
27 N -0.000496 0.001115 -0.000002
28 H -0.000089 -0.000002 0.002830
29 H -0.000192 0.000008 0.000167
30 H 0.000008 0.000000 -0.000005
31 H 0.001644 0.000017 -0.022435
32 O 0.002677 -0.000128 0.163927
33 H -0.018667 0.002346 0.004866
34 H -0.003785 0.000291 -0.002250
35 H -0.003378 0.002517 -0.002589
36 H 0.003093 -0.003642 0.000129
37 H 0.523201 -0.026532 -0.002092
38 H -0.026532 0.490348 0.000087
39 H -0.002092 0.000087 0.491699
Mulliken charges:
1
1 C -1.530444
2 C -0.656372
3 C -0.917395
4 C 0.560496
5 C 0.192650
6 C 2.211335
7 C 1.541998
8 C -1.787527
9 N -0.245749
10 F -0.057257
11 F -0.056877
12 F -0.129546
13 N 0.053943
14 C 0.209069
15 C -0.691755
16 O -0.353250
17 C -0.257183
18 H 0.272633
19 O -0.097029
20 C -0.011474
21 C -0.325393
22 C -0.486350
23 C 0.075566
24 C -0.127692
25 C 1.908682
26 C -1.478188
27 N -0.276561
28 H 0.203890
29 H 0.257088
30 H 0.234807
31 H 0.406423
 32 O -0.265847
33 H 0.218570
34 H 0.234164
35 H 0.199922
36 H 0.218324
37 H 0.210117
38 H 0.234811
39 H 0.307402
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -1.530444
2 C -0.452482
3 C -0.917395
4 C 0.817584
5 C 0.427457
6 C 2.211335
7 C 1.541998
8 C -1.787527
9 N -0.245749
10 F -0.057257
11 F -0.056877
12 F -0.129546
13 N 0.460366
14 C 0.209069
15 C -0.419122
16 O -0.353250
17 C 0.195551
19 O -0.097029
20 C -0.011474
21 C -0.125471
22 C -0.268026
23 C 0.285683
24 C 0.107119
25 C 1.908682
26 C -1.478188
27 N -0.276561
32 O 0.041555
APT charges:
1
1 C 0.002630
2 C -0.320581
3 C 0.915875
4 C -0.275488
5 C 0.135978
6 C -0.219617
7 C 2.260964
8 C 0.569589
9 N -0.639161
10 F -0.738657
11 F -0.732876
12 F -0.699177
13 N -1.448078
14 C 1.604895
15 C 0.498221
16 O -1.033426
17 C 0.680721
18 H -0.045909
19 O -1.406904
 20 C 1.083614
21 C -0.320194
22 C 0.165000
23 C -0.354522
24 C 0.193255
25 C -0.275489
26 C 0.614365
27 N -0.697533
28 H 0.105331
29 H 0.156464
30 H 0.086254
31 H 0.354451
32 O -0.888819
33 H -0.015357
34 H -0.036782
35 H 0.082832
36 H 0.078323
37 H 0.090824
38 H 0.077180
39 H 0.391800
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 C 0.002630
2 C -0.215249
3 C 0.915875
4 C -0.119025
5 C 0.222232
6 C -0.219617
7 C 2.260964
8 C 0.569589
9 N -0.639161
10 F -0.738657
11 F -0.732876
12 F -0.699177
13 N -1.093627
14 C 1.604895
15 C 0.452312
16 O -1.033426
17 C 0.628583
19 O -1.406904
20 C 1.083614
21 C -0.237362
22 C 0.243323
23 C -0.263698
24 C 0.270436
25 C -0.275489
26 C 0.614365
27 N -0.697533
32 O -0.497019
Electronic spatial extent (au): <R**2>= 20203.9169
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -3.3367 Y= -2.2354 Z= -4.4348
Tot= 5.9831
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -317.4758 YY= -154.1634 ZZ= -159.3726
XY= -1.1872 XZ= 15.2388 YZ= 6.9869
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
 XX= -107.1386 YY= 56.1739 ZZ= 50.9647
XY= -1.1872 XZ= 15.2388 YZ= 6.9869
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 478.7671 YYY= -45.1548 ZZZ= -30.2021
XYY= -7.2462
XXY= -117.0516 XXZ= -398.7728 XZZ= 53.8767
YZZ= -19.0500
YYZ= -4.6427 XYZ= -47.3729
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -42045.8804 YYYY= -1450.7080 ZZZZ= -1044.3277
XXXY= -670.0797
XXXZ= 2393.3223 YYYX= -139.8193 YYYZ= 19.9355
ZZZX= 224.9819
ZZZY= 4.9825 XXYY= -4480.4471 XXZZ= -5029.4342
YYZZ= -425.5240
XXYZ= 43.9549 YYXZ= 7.1917 ZZXY= -101.5503
N-N= 2.179932818563D+03 E-N=-7.596683951140D+03 KE= 1.377865606521D+03
Exact polarizability: 494.546 23.501 279.265 6.948 23.936 238.087
Approx polarizability: 530.968 27.229 336.510 6.029 32.621 278.985
D2PCM: C-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 --- -10.0934 -3.9928 -0.0003 0.0003 0.0007 3.2770
Low frequencies --- 8.3342 15.3786 27.1317
Diagonal vibrational polarizability:
807.2501481 4314.1285703 3131.9933827
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),
Dipole strengths (10**-40 esu**2-cm**2),
Rotational strengths (10**-44 esu**2-cm**2),
E-M angle = Angle between electric and magnetic dipole transition moments (deg),
and normal coordinates:
1 2 3
A A A
Frequencies -- 2.4478 14.2850 26.9779
Red. masses -- 10.5442 11.3263 7.7958
Frc consts -- 0.0000 0.0014 0.0033
IR Inten -- 1.6204 1.3817 1.2582
Dip. str. -- 2640.8725 385.8659 186.0566
Rot. str. -- 6.0550 -18.3931 -16.4399
E-M angle -- 54.2473 143.6116 156.4568
Atom AN X Y Z X Y Z X Y Z
1 6 -0.06 -0.01 0.02 -0.01 0.01 -0.02 -0.03 0.00 0.06
2 6 -0.06 0.02 -0.02 0.01 -0.03 -0.09 -0.03 0.00 0.03
3 6 -0.01 0.04 -0.10 -0.02 -0.05 -0.06 -0.04 0.00 0.07
4 6 0.03 0.03 -0.14 -0.08 -0.04 0.03 -0.06 0.00 0.14
5 6 0.03 0.00 -0.10 -0.11 0.00 0.10 -0.07 0.00 0.17
6 6 -0.02 -0.02 -0.01 -0.08 0.02 0.08 -0.05 0.00 0.12
7 6 -0.12 -0.03 0.12 0.02 0.03 -0.04 -0.01 -0.01 -0.04
8 6 -0.02 -0.05 0.03 -0.11 0.05 0.19 -0.06 0.00 0.14
9 7 -0.02 -0.07 0.06 -0.15 0.08 0.28 -0.06 0.00 0.14
10 9 -0.07 -0.10 0.17 0.14 0.22 0.12 -0.15 -0.07 -0.24
11 9 -0.18 0.00 0.14 -0.17 -0.11 0.05 0.22 0.05 -0.14
12 9 -0.15 -0.02 0.14 0.12 0.01 -0.29 -0.05 0.00 0.12
13 7 -0.01 0.07 -0.13 0.00 -0.08 -0.11 -0.03 0.00 0.03
14 6 0.01 0.09 -0.15 0.00 -0.09 -0.13 0.01 -0.01 -0.08
15 6 0.00 0.12 -0.16 0.00 -0.11 -0.10 0.01 -0.01 -0.08
 16 8 0.04 0.09 -0.15 -0.01 -0.10 -0.16 0.03 -0.01 -0.16
17 6 0.03 0.08 -0.10 0.02 -0.10 -0.07 0.00 0.04 -0.11
18 1 -0.03 0.17 -0.14 -0.03 -0.13 -0.09 0.03 -0.05 -0.09
19 8 0.02 0.09 -0.09 0.00 -0.10 -0.01 0.01 -0.01 -0.05
20 6 0.05 0.03 -0.02 0.02 -0.04 0.01 0.02 0.00 -0.04
21 6 0.05 0.02 0.00 -0.02 -0.02 0.06 0.05 -0.11 0.08
22 6 0.07 -0.04 0.06 0.00 0.05 0.08 0.07 -0.11 0.11
23 6 0.08 -0.01 0.01 0.08 0.00 -0.01 0.00 0.12 -0.13
24 6 0.11 -0.07 0.08 0.09 0.06 0.02 0.01 0.12 -0.10
25 6 0.11 -0.08 0.10 0.05 0.09 0.07 0.05 0.01 0.02
26 6 0.14 -0.14 0.17 0.07 0.15 0.09 0.06 0.01 0.05
27 7 0.16 -0.19 0.22 0.08 0.21 0.11 0.08 0.01 0.08
28 1 -0.09 0.03 0.02 0.06 -0.03 -0.17 -0.01 0.00 -0.02
29 1 0.07 0.05 -0.20 -0.10 -0.05 0.05 -0.07 0.00 0.17
30 1 0.06 -0.01 -0.13 -0.15 0.01 0.18 -0.08 0.00 0.23
31 1 -0.03 0.07 -0.13 0.02 -0.08 -0.10 -0.04 0.00 0.07
32 8 -0.01 0.11 -0.24 0.01 -0.11 -0.08 -0.01 -0.01 -0.01
33 1 0.02 0.08 -0.06 0.03 -0.10 -0.08 -0.01 0.04 -0.19
34 1 0.07 0.05 -0.12 0.06 -0.08 -0.07 0.00 0.13 -0.09
35 1 0.02 0.05 -0.03 -0.06 -0.05 0.07 0.07 -0.20 0.16
36 1 0.07 -0.05 0.08 -0.04 0.07 0.12 0.09 -0.20 0.21
37 1 0.08 0.00 0.00 0.11 -0.02 -0.04 -0.02 0.21 -0.23
38 1 0.13 -0.10 0.11 0.13 0.09 0.01 0.00 0.21 -0.18
39 1 -0.04 0.13 -0.15 0.01 -0.12 -0.05 -0.03 0.00 0.06
4 5 6
A A A
Frequencies -- 27.8060 38.8966 52.2967
Red. masses -- 5.1258 8.1744 8.7512
Frc consts -- 0.0023 0.0073 0.0141
IR Inten -- 1.2233 1.5433 26.9160
Dip. str. -- 175.5154 158.2825 2053.2593
Rot. str. -- -5.8812 9.5989 33.2954
E-M angle -- 105.0607 74.3380 63.9615
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.01 0.02 -0.02 0.01 -0.02 -0.04 0.01 0.08
2 6 0.00 -0.01 0.00 -0.02 0.04 -0.05 -0.08 0.02 0.19
3 6 -0.01 -0.02 -0.01 0.01 0.06 -0.06 -0.08 0.03 0.23
4 6 -0.03 -0.01 0.00 0.03 0.05 -0.04 -0.07 0.03 0.24
5 6 -0.04 0.00 0.02 0.03 0.03 -0.02 -0.04 0.02 0.13
6 6 -0.03 0.01 0.03 0.00 0.01 0.00 -0.02 0.01 0.03
7 6 0.01 0.02 0.02 -0.05 -0.01 -0.01 -0.04 0.00 0.01
8 6 -0.04 0.03 0.04 0.00 -0.02 0.02 0.04 -0.01 -0.17
9 7 -0.04 0.05 0.04 0.01 -0.05 0.05 0.10 -0.03 -0.35
10 9 -0.07 -0.04 -0.08 -0.06 -0.05 -0.02 -0.02 0.07 0.04
11 9 0.12 0.10 -0.04 -0.04 -0.01 -0.02 -0.07 -0.09 0.03
12 9 -0.01 0.02 0.15 -0.09 0.01 0.01 -0.02 0.00 -0.09
13 7 0.00 -0.03 -0.04 0.01 0.08 -0.08 -0.09 0.04 0.26
14 6 -0.01 -0.04 -0.02 -0.01 0.09 -0.01 0.00 0.03 -0.04
15 6 0.00 -0.04 -0.04 0.00 0.09 -0.03 0.01 0.02 -0.06
16 8 -0.02 -0.04 0.01 -0.03 0.09 0.09 0.07 0.02 -0.27
17 6 0.03 -0.11 0.03 0.05 -0.09 0.11 0.03 -0.03 -0.02
18 1 -0.04 0.02 -0.01 -0.08 0.22 0.02 0.00 0.07 -0.05
19 8 0.00 -0.04 -0.01 0.09 -0.19 0.19 0.04 -0.06 0.01
20 6 0.01 -0.03 0.00 0.06 -0.15 0.14 0.04 -0.05 0.01
21 6 -0.07 0.14 -0.11 0.09 -0.20 0.18 0.02 -0.01 -0.02
22 6 -0.07 0.17 -0.11 0.06 -0.13 0.10 0.02 0.02 -0.03
23 6 0.08 -0.17 0.13 0.02 -0.06 0.06 0.06 -0.09 0.04
24 6 0.09 -0.13 0.13 -0.01 0.02 -0.01 0.06 -0.07 0.04
25 6 0.01 0.03 0.01 0.00 -0.01 0.00 0.04 -0.01 0.00
 26 6 0.01 0.07 0.01 -0.05 0.11 -0.11 0.03 0.03 -0.02
27 7 0.01 0.10 0.01 -0.09 0.21 -0.21 0.02 0.06 -0.04
28 1 0.02 -0.01 0.00 -0.04 0.05 -0.06 -0.09 0.03 0.20
29 1 -0.04 -0.02 -0.01 0.05 0.07 -0.05 -0.08 0.04 0.29
30 1 -0.05 0.01 0.02 0.05 0.02 -0.01 -0.03 0.01 0.11
31 1 0.02 -0.04 -0.07 0.02 0.08 -0.14 -0.12 0.04 0.35
32 8 0.03 -0.04 -0.14 0.07 0.08 -0.25 0.03 0.02 -0.13
33 1 0.04 -0.10 0.14 -0.07 -0.10 0.18 -0.01 -0.03 0.00
34 1 0.05 -0.22 0.00 0.17 -0.11 0.08 0.07 -0.03 -0.03
35 1 -0.13 0.24 -0.21 0.13 -0.29 0.25 0.00 0.02 -0.04
36 1 -0.13 0.30 -0.20 0.07 -0.16 0.12 0.00 0.06 -0.06
37 1 0.14 -0.29 0.22 0.01 -0.04 0.05 0.08 -0.13 0.07
38 1 0.15 -0.24 0.23 -0.05 0.10 -0.09 0.08 -0.09 0.06
39 1 0.03 -0.05 -0.15 0.02 0.09 -0.06 -0.03 0.03 0.13
7 8 9
A A A
Frequencies -- 61.8700 83.9378 105.0522
Red. masses -- 8.1039 8.2618 6.5673
Frc consts -- 0.0183 0.0343 0.0427
IR Inten -- 6.6507 9.3412 3.6098
Dip. str. -- 428.8393 443.9699 137.0855
Rot. str. -- 35.1605 -45.8227 -17.2966
E-M angle -- 58.3114 136.1027 142.5622
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.01 0.02 0.01 -0.07 0.01 0.00 0.03 0.03
2 6 0.00 -0.03 0.04 0.02 -0.12 0.01 -0.02 0.04 0.09
3 6 -0.02 -0.04 0.05 -0.01 -0.15 0.00 0.00 0.04 0.05
4 6 -0.04 -0.03 0.09 -0.05 -0.14 0.01 0.05 0.04 -0.09
5 6 -0.04 -0.02 0.06 -0.07 -0.09 0.01 0.06 0.03 -0.12
6 6 -0.01 0.00 0.01 -0.03 -0.06 0.00 0.03 0.02 -0.04
7 6 0.02 0.01 0.03 0.09 0.00 0.03 -0.01 0.01 -0.01
8 6 0.01 0.02 -0.09 -0.05 0.02 -0.02 0.02 0.00 0.02
9 7 0.03 0.04 -0.19 -0.07 0.11 -0.06 0.01 -0.04 0.12
10 9 0.03 0.03 0.05 0.09 0.07 0.03 -0.03 0.02 -0.03
11 9 0.00 0.03 0.04 0.09 0.07 0.03 0.02 -0.05 -0.02
12 9 0.04 0.00 0.03 0.19 -0.05 0.06 -0.03 0.02 -0.04
13 7 0.00 -0.04 0.00 -0.02 -0.12 -0.02 -0.01 0.03 0.12
14 6 -0.04 -0.02 0.14 0.03 -0.05 -0.05 0.00 0.00 0.02
15 6 0.00 0.00 -0.06 -0.05 0.09 -0.05 0.01 -0.04 0.05
16 8 -0.10 -0.01 0.40 0.13 -0.05 -0.07 0.00 -0.01 -0.09
17 6 -0.03 -0.10 -0.07 0.05 0.05 0.10 0.05 -0.19 0.17
18 1 0.07 0.14 -0.04 -0.12 0.28 0.01 -0.09 0.06 0.09
19 8 -0.04 -0.04 -0.14 0.00 0.14 0.10 0.03 -0.13 0.12
20 6 -0.03 -0.01 -0.12 -0.01 0.11 0.09 -0.03 0.01 0.00
21 6 -0.04 -0.06 -0.02 0.04 0.05 0.09 -0.05 0.06 -0.04
22 6 -0.01 -0.04 0.04 0.03 0.01 0.05 -0.07 0.11 -0.08
23 6 0.00 0.07 -0.18 -0.07 0.13 0.07 -0.06 0.10 -0.08
24 6 0.03 0.10 -0.13 -0.09 0.08 0.03 -0.08 0.16 -0.12
25 6 0.02 0.04 -0.01 -0.04 0.02 0.03 -0.07 0.13 -0.10
26 6 0.07 0.05 0.08 -0.07 -0.06 -0.03 -0.02 -0.02 0.02
27 7 0.12 0.07 0.18 -0.12 -0.16 -0.11 0.05 -0.22 0.18
28 1 0.01 -0.03 0.04 0.06 -0.14 0.01 -0.04 0.04 0.15
29 1 -0.06 -0.04 0.12 -0.07 -0.16 0.01 0.07 0.04 -0.15
30 1 -0.06 -0.01 0.06 -0.10 -0.08 0.01 0.10 0.02 -0.20
31 1 0.04 -0.05 -0.17 -0.07 -0.11 -0.02 -0.01 0.03 0.18
32 8 0.01 -0.01 -0.24 -0.14 0.06 -0.30 0.11 -0.04 -0.14
33 1 -0.01 -0.09 0.03 0.09 0.07 0.22 0.05 -0.18 0.31
34 1 -0.07 -0.19 -0.08 0.10 -0.07 0.06 0.09 -0.33 0.13
35 1 -0.07 -0.12 0.02 0.09 0.04 0.11 -0.03 0.03 -0.01
 36 1 -0.02 -0.08 0.12 0.06 -0.04 0.05 -0.06 0.11 -0.08
37 1 0.00 0.11 -0.26 -0.10 0.16 0.07 -0.06 0.09 -0.07
38 1 0.06 0.16 -0.17 -0.14 0.10 0.01 -0.10 0.19 -0.15
39 1 0.04 0.00 -0.38 -0.26 0.17 -0.08 0.09 -0.07 0.03
10 11 12
A A A
Frequencies -- 109.6343 121.2748 135.8471
Red. masses -- 5.9921 13.0972 8.4915
Frc consts -- 0.0424 0.1135 0.0923
IR Inten -- 1.4581 2.9903 4.4240
Dip. str. -- 53.0578 98.3673 129.9202
Rot. str. -- -18.6955 -2.8937 -8.8449
E-M angle -- 140.6034 93.7171 133.8317
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 0.02 -0.09 0.00 -0.02 0.05 -0.11 0.03 0.23
2 6 0.06 0.02 -0.20 -0.01 -0.02 0.08 -0.08 0.02 0.19
3 6 0.03 0.03 -0.09 0.00 -0.03 0.03 -0.02 0.01 -0.04
4 6 -0.05 0.03 0.19 -0.01 -0.03 -0.06 -0.01 0.01 -0.14
5 6 -0.07 0.03 0.25 -0.02 -0.03 -0.07 -0.04 0.03 -0.02
6 6 -0.02 0.02 0.08 -0.01 -0.01 -0.01 -0.08 0.03 0.13
7 6 -0.03 0.00 -0.01 -0.08 -0.11 -0.01 -0.05 0.04 0.07
8 6 0.01 0.01 -0.02 -0.07 0.21 -0.02 -0.03 -0.04 0.02
9 7 0.06 0.00 -0.18 -0.21 0.68 -0.06 0.06 -0.19 -0.14
10 9 0.02 -0.11 0.05 -0.10 -0.17 -0.03 -0.15 0.23 -0.06
11 9 -0.09 0.06 0.01 -0.06 -0.26 -0.02 0.08 -0.12 0.02
12 9 -0.08 0.02 0.04 -0.21 -0.05 -0.09 -0.01 0.04 -0.05
13 7 0.07 0.00 -0.19 0.01 -0.05 0.04 0.05 -0.03 -0.21
14 6 0.01 -0.02 -0.08 0.03 -0.03 0.06 -0.01 -0.06 -0.06
15 6 0.02 -0.06 0.02 0.05 -0.02 0.03 0.02 -0.09 -0.03
16 8 -0.03 -0.02 -0.03 0.03 -0.03 0.11 -0.09 -0.05 0.10
17 6 0.06 -0.06 0.07 0.07 0.01 0.03 0.06 -0.02 -0.03
18 1 -0.06 -0.11 0.02 0.05 -0.02 0.03 0.00 -0.16 -0.05
19 8 0.04 -0.04 0.10 0.08 0.03 0.03 0.02 0.04 0.00
20 6 0.02 0.03 0.04 0.08 0.04 0.02 0.05 0.06 0.04
21 6 0.01 0.06 0.01 0.10 0.04 0.00 0.05 0.06 0.05
22 6 0.00 0.08 -0.03 0.10 0.03 -0.01 0.07 0.06 0.06
23 6 -0.01 0.07 0.01 0.08 0.04 0.01 0.07 0.07 0.04
24 6 -0.03 0.09 -0.03 0.08 0.04 0.00 0.07 0.07 0.05
25 6 -0.01 0.08 -0.03 0.09 0.03 -0.01 0.07 0.06 0.06
26 6 -0.01 -0.02 -0.01 0.08 -0.01 -0.04 0.04 0.00 -0.02
27 7 0.00 -0.16 0.01 0.05 -0.08 -0.10 -0.05 -0.15 -0.18
28 1 0.09 0.02 -0.34 -0.03 -0.01 0.12 -0.09 0.02 0.25
29 1 -0.09 0.03 0.33 0.00 -0.04 -0.11 0.04 0.00 -0.33
30 1 -0.12 0.03 0.42 -0.01 -0.03 -0.12 -0.02 0.03 -0.11
31 1 0.11 0.00 -0.24 0.01 -0.05 0.02 0.10 -0.04 -0.28
32 8 0.06 -0.05 0.06 0.02 -0.02 0.05 0.03 -0.08 0.05
33 1 0.06 -0.05 0.08 0.10 0.02 0.03 0.11 -0.01 -0.04
34 1 0.09 -0.06 0.06 0.07 0.01 0.04 0.07 -0.02 -0.03
35 1 0.03 0.05 0.02 0.12 0.04 0.00 0.05 0.06 0.05
36 1 0.01 0.08 -0.04 0.10 0.03 -0.01 0.06 0.05 0.08
37 1 -0.01 0.06 0.02 0.08 0.05 0.02 0.08 0.07 0.02
38 1 -0.04 0.10 -0.04 0.06 0.04 0.00 0.08 0.07 0.05
39 1 0.10 -0.09 -0.03 0.02 -0.01 0.04 0.10 -0.12 -0.18
13 14 15
A A A
Frequencies -- 144.8484 150.1265 169.6314
Red. masses -- 5.1343 8.9077 5.3886
Frc consts -- 0.0635 0.1183 0.0914
IR Inten -- 11.1212 2.8369 6.5784
Dip. str. -- 306.2996 75.3856 154.7114
Rot. str. -- -8.9541 49.4741 67.0754
E-M angle -- 97.1554 23.8145 57.3850
Atom AN X Y Z X Y Z X Y Z
1 6 0.05 0.05 -0.05 -0.04 0.00 -0.17 -0.06 0.00 0.00
2 6 0.04 0.05 -0.02 -0.06 -0.03 -0.06 -0.04 -0.03 -0.02
3 6 0.02 0.04 0.03 -0.09 -0.04 0.08 -0.03 -0.03 -0.03
4 6 0.01 0.05 0.04 -0.12 -0.03 0.05 -0.06 -0.02 -0.03
5 6 0.03 0.05 -0.01 -0.09 0.00 -0.10 -0.08 0.00 -0.01
6 6 0.05 0.05 -0.04 -0.07 0.00 -0.18 -0.08 0.00 0.01
7 6 -0.01 0.01 -0.02 -0.04 0.05 -0.07 -0.04 0.02 0.00
8 6 0.04 0.03 0.00 -0.09 -0.05 -0.07 -0.07 -0.02 -0.01
9 7 0.04 -0.03 0.07 -0.11 -0.18 0.14 -0.05 -0.08 -0.04
10 9 0.02 -0.08 0.01 0.01 -0.01 -0.01 -0.05 0.06 -0.02
11 9 -0.04 0.01 -0.01 -0.13 0.20 -0.04 -0.04 0.04 -0.01
12 9 -0.08 0.04 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.00
13 7 0.01 0.00 0.10 -0.11 -0.05 0.22 -0.01 -0.04 -0.03
14 6 0.00 -0.06 0.02 -0.05 -0.04 0.11 0.01 -0.02 0.02
15 6 0.02 -0.10 0.02 0.02 -0.02 0.00 -0.01 0.00 0.13
16 8 -0.02 -0.06 -0.05 -0.05 -0.03 0.13 0.03 -0.02 -0.02
17 6 0.03 -0.15 0.06 0.04 0.03 -0.04 0.09 -0.04 0.25
18 1 -0.01 -0.03 0.04 0.07 -0.03 -0.01 -0.13 0.05 0.17
19 8 -0.10 0.20 -0.17 0.10 -0.05 0.04 0.06 0.17 0.02
20 6 -0.04 0.09 -0.04 0.11 0.01 0.02 0.05 0.06 -0.01
21 6 -0.02 0.01 0.05 0.11 0.05 0.01 0.13 -0.01 -0.06
22 6 0.02 -0.06 0.13 0.12 0.10 0.00 0.10 -0.11 -0.11
23 6 -0.02 0.06 -0.01 0.16 0.04 0.01 -0.02 0.03 -0.01
24 6 0.02 0.00 0.07 0.16 0.08 0.01 -0.04 -0.06 -0.06
25 6 0.02 -0.05 0.12 0.15 0.10 0.00 0.03 -0.12 -0.11
26 6 -0.02 -0.01 0.03 0.13 0.02 -0.05 0.06 -0.05 -0.07
27 7 -0.11 0.02 -0.15 0.06 -0.18 -0.18 0.15 0.20 0.11
28 1 0.04 0.05 -0.02 -0.05 -0.04 -0.05 -0.03 -0.03 -0.02
29 1 0.00 0.05 0.08 -0.17 -0.05 0.15 -0.07 -0.04 -0.05
30 1 0.02 0.05 0.00 -0.10 0.00 -0.11 -0.09 0.00 0.00
31 1 0.06 -0.01 0.10 -0.12 -0.05 0.21 -0.02 -0.04 -0.02
32 8 0.09 -0.10 -0.09 -0.04 -0.03 0.04 -0.01 -0.01 0.05
33 1 0.25 -0.09 0.33 0.00 0.02 -0.14 0.21 0.00 0.48
34 1 -0.07 -0.46 0.01 0.07 0.14 -0.01 0.04 -0.31 0.19
35 1 -0.04 0.01 0.05 0.10 0.05 0.01 0.21 0.02 -0.06
36 1 0.03 -0.12 0.19 0.09 0.13 0.01 0.16 -0.16 -0.13
37 1 -0.02 0.10 -0.06 0.18 0.02 0.00 -0.07 0.07 0.02
38 1 0.03 0.00 0.07 0.18 0.09 0.01 -0.13 -0.09 -0.06
39 1 0.18 -0.15 -0.36 -0.10 0.01 0.23 -0.01 0.01 0.00
16 17 18
A A A
Frequencies -- 193.0931 235.4055 248.5618
Red. masses -- 6.6404 2.0154 3.6917
Frc consts -- 0.1459 0.0658 0.1344
IR Inten -- 15.4200 155.7786 22.4883
Dip. str. -- 318.5843 2639.9678 360.9355
Rot. str. -- 49.5607 -125.9738 -89.5521
E-M angle -- 70.7855 100.4880 161.7363
Atom AN X Y Z X Y Z X Y Z
1 6 0.08 0.14 0.02 0.01 0.00 0.01 0.00 0.03 0.01
2 6 0.10 0.07 0.03 0.02 0.01 -0.06 0.04 -0.03 -0.05
3 6 0.03 -0.01 0.02 0.01 0.01 -0.05 0.01 -0.06 -0.04
4 6 -0.02 0.01 0.00 0.03 0.01 -0.04 -0.03 -0.05 -0.06
5 6 -0.02 0.09 -0.01 0.01 0.00 0.02 -0.06 0.01 -0.01
6 6 0.05 0.15 0.00 0.00 0.00 0.06 -0.05 0.04 0.05
 7 6 0.00 0.06 0.00 0.01 0.00 0.01 -0.01 0.03 0.00
8 6 0.06 0.11 0.01 0.01 0.00 0.05 -0.05 0.03 0.03
9 7 0.12 -0.11 0.05 0.03 0.01 -0.04 0.00 -0.05 -0.04
10 9 0.00 -0.06 0.00 0.00 0.00 0.01 -0.02 0.01 0.00
11 9 0.00 -0.07 0.00 0.02 -0.02 0.01 -0.01 0.00 0.00
12 9 -0.19 0.15 -0.06 0.01 0.00 0.00 -0.06 0.06 -0.02
13 7 0.05 -0.15 0.01 -0.01 0.02 0.00 0.01 -0.07 0.03
14 6 0.05 -0.16 0.02 -0.03 0.01 0.03 0.07 0.01 0.05
15 6 -0.01 -0.03 -0.06 -0.05 0.02 0.07 0.00 0.09 0.09
16 8 0.09 -0.16 0.07 -0.02 0.01 -0.02 0.25 0.01 -0.02
17 6 0.01 0.11 -0.07 -0.04 -0.05 0.09 -0.05 -0.01 0.06
18 1 0.05 0.05 -0.05 -0.08 0.08 0.09 0.02 0.12 0.09
19 8 0.03 0.00 0.07 -0.01 -0.02 -0.04 -0.01 -0.04 -0.05
20 6 0.01 0.00 0.04 -0.02 -0.02 -0.06 -0.02 -0.08 -0.04
21 6 0.03 0.00 0.00 -0.04 -0.01 -0.03 -0.06 -0.06 0.01
22 6 0.00 -0.01 -0.05 0.00 0.01 0.03 -0.05 0.02 0.04
23 6 -0.03 -0.01 0.04 0.04 -0.01 -0.06 0.03 -0.07 -0.04
24 6 -0.05 -0.02 -0.01 0.07 0.01 -0.01 0.05 0.02 -0.02
25 6 -0.03 -0.02 -0.05 0.06 0.01 0.04 0.00 0.07 0.02
26 6 -0.02 -0.02 -0.03 0.05 0.02 0.02 0.01 0.06 0.02
27 7 0.02 0.04 0.07 0.01 -0.02 -0.07 -0.02 -0.06 -0.02
28 1 0.16 0.06 0.05 0.03 0.01 -0.09 0.08 -0.04 -0.07
29 1 -0.05 -0.02 0.00 0.04 0.02 -0.06 -0.05 -0.08 -0.09
30 1 -0.09 0.11 -0.04 0.01 0.00 0.04 -0.10 0.02 -0.01
31 1 0.12 -0.16 0.04 -0.04 0.02 0.09 -0.02 -0.07 0.03
32 8 -0.24 -0.07 -0.12 -0.10 0.01 -0.02 0.00 0.10 0.07
33 1 -0.02 0.09 -0.24 -0.04 -0.04 0.18 -0.12 -0.01 0.14
34 1 0.04 0.28 -0.04 -0.08 -0.16 0.07 -0.09 -0.09 0.05
35 1 0.07 0.02 0.00 -0.08 -0.02 -0.04 -0.12 -0.10 0.02
36 1 0.02 0.00 -0.09 -0.03 0.02 0.07 -0.08 0.05 0.08
37 1 -0.04 0.00 0.07 0.06 -0.02 -0.10 0.06 -0.10 -0.07
38 1 -0.08 -0.04 0.00 0.11 0.02 -0.01 0.11 0.05 -0.02
39 1 -0.45 0.12 0.30 -0.33 0.10 0.80 0.20 0.06 -0.74
19 20 21
A A A
Frequencies -- 258.2946 271.0505 280.4838
Red. masses -- 3.1698 4.8398 6.5961
Frc consts -- 0.1246 0.2095 0.3057
IR Inten -- 67.4757 23.3607 15.0911
Dip. str. -- 1042.1716 343.8290 214.6453
Rot. str. -- 85.8499 -48.7040 146.8178
E-M angle -- 72.2270 117.2395 20.6424
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 0.00 0.00 -0.02 -0.01 0.00 -0.05 -0.04 -0.01
2 6 0.00 -0.03 -0.02 0.00 -0.01 -0.04 0.00 0.02 -0.12
3 6 0.01 -0.04 -0.01 0.01 0.01 -0.01 0.04 0.06 -0.03
4 6 -0.01 -0.03 -0.02 0.03 0.00 -0.02 0.17 0.03 -0.06
5 6 -0.03 -0.01 -0.01 0.02 -0.01 0.01 0.17 -0.05 0.05
6 6 -0.04 0.00 0.01 0.00 -0.02 0.04 0.08 -0.09 0.15
7 6 -0.03 0.02 -0.01 -0.03 0.00 -0.01 -0.12 0.00 -0.03
8 6 -0.04 -0.01 0.01 0.00 -0.03 0.03 0.11 -0.11 0.14
9 7 -0.03 -0.02 -0.02 0.00 0.02 -0.03 0.09 0.13 -0.06
10 9 -0.05 0.04 -0.02 -0.04 0.04 -0.02 -0.16 0.14 -0.08
11 9 -0.05 0.03 -0.01 -0.05 0.04 -0.01 -0.19 0.16 -0.02
12 9 -0.03 0.01 -0.01 0.00 -0.01 0.00 0.03 -0.07 0.01
13 7 0.03 -0.04 0.01 0.01 -0.01 0.03 0.01 -0.02 0.14
14 6 0.08 0.00 0.02 0.02 -0.01 0.02 0.01 -0.08 0.05
15 6 0.09 0.00 -0.03 0.04 -0.02 -0.02 0.00 -0.05 0.00
16 8 0.15 0.00 0.06 0.04 -0.01 0.03 0.05 -0.09 0.01
 17 6 0.04 0.00 -0.06 0.02 0.00 -0.05 0.00 0.02 -0.03
18 1 0.11 -0.02 -0.04 0.07 -0.03 -0.03 0.06 0.00 0.00
19 8 0.02 -0.04 0.02 -0.06 0.18 -0.15 0.02 -0.05 0.05
20 6 -0.02 0.05 -0.03 0.03 -0.07 0.08 0.00 0.02 0.00
21 6 -0.04 0.07 -0.03 0.06 -0.15 0.14 0.00 0.04 -0.02
22 6 -0.03 -0.01 0.02 -0.02 0.02 -0.01 0.01 0.00 -0.01
23 6 -0.06 0.05 -0.04 0.04 -0.15 0.14 -0.01 0.04 -0.01
24 6 -0.04 -0.02 0.02 -0.03 0.02 -0.01 -0.01 0.00 0.01
25 6 -0.03 -0.08 0.08 -0.09 0.17 -0.15 0.02 -0.04 0.02
26 6 -0.04 -0.06 0.06 -0.08 0.13 -0.11 0.01 -0.03 0.01
27 7 -0.07 0.05 0.00 0.02 -0.11 0.11 0.00 0.03 -0.01
28 1 0.01 -0.03 -0.04 0.00 0.00 -0.06 -0.01 0.03 -0.19
29 1 -0.03 -0.05 -0.03 0.04 0.01 -0.03 0.24 0.09 -0.09
30 1 -0.04 0.00 0.00 0.03 -0.01 0.02 0.22 -0.06 0.07
31 1 -0.01 -0.04 0.05 0.00 -0.01 0.08 0.09 -0.03 0.16
32 8 0.20 0.01 -0.03 0.07 -0.02 -0.02 -0.13 -0.07 -0.04
33 1 0.04 -0.01 -0.15 0.15 0.03 0.04 -0.02 0.01 -0.13
34 1 0.04 0.09 -0.04 -0.04 -0.12 -0.07 0.01 0.12 -0.01
35 1 -0.06 0.10 -0.06 0.09 -0.23 0.21 0.01 0.06 -0.04
36 1 -0.01 -0.02 0.01 -0.01 0.02 -0.03 0.02 0.00 -0.02
37 1 -0.08 0.09 -0.05 0.06 -0.21 0.21 -0.02 0.06 -0.02
38 1 -0.03 -0.03 0.03 -0.04 0.03 -0.02 -0.02 -0.01 0.01
39 1 0.03 -0.03 0.86 -0.08 -0.02 0.64 -0.06 0.01 -0.58
22 23 24
A A A
Frequencies -- 284.2249 324.0711 356.6051
Red. masses -- 6.4480 7.0916 9.6478
Frc consts -- 0.3069 0.4388 0.7229
IR Inten -- 1.4596 0.7382 8.0897
Dip. str. -- 20.4875 9.0870 90.5009
Rot. str. -- -29.5144 -1.4964 4.2375
E-M angle -- 144.1059 99.9490 80.8805
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 0.01 0.02 0.00 0.00 0.01 -0.03 0.02 -0.01
2 6 0.07 0.00 -0.21 -0.10 0.00 0.35 -0.04 0.21 -0.01
3 6 0.00 0.00 -0.08 -0.02 0.00 0.08 0.01 0.27 -0.01
4 6 -0.01 0.00 -0.22 0.05 -0.01 -0.17 -0.08 0.31 -0.03
5 6 -0.08 0.03 -0.02 -0.03 0.00 0.10 -0.06 0.19 -0.02
6 6 -0.13 0.04 0.22 -0.05 0.00 0.17 -0.13 0.09 -0.04
7 6 0.06 -0.01 0.02 0.04 0.00 -0.13 0.00 -0.11 0.00
8 6 -0.13 0.05 0.18 -0.03 0.00 0.13 -0.17 0.09 -0.06
9 7 0.00 -0.06 -0.17 0.02 0.00 -0.06 -0.13 -0.09 -0.03
10 9 0.09 -0.09 0.05 0.14 -0.24 -0.01 -0.03 -0.10 -0.03
11 9 0.10 -0.07 0.01 -0.11 0.24 -0.09 -0.04 -0.10 0.02
12 9 0.01 0.01 0.00 0.03 0.00 -0.15 0.27 -0.27 0.08
13 7 -0.10 0.04 0.25 0.02 -0.01 -0.08 0.10 0.02 0.01
14 6 -0.06 0.02 0.07 0.01 0.00 -0.03 0.08 -0.07 0.03
15 6 0.02 -0.03 -0.04 0.00 0.01 0.00 0.05 -0.03 0.02
16 8 -0.13 0.02 -0.01 0.01 0.00 0.01 0.19 -0.07 0.05
17 6 0.01 0.03 -0.09 0.00 -0.01 0.02 0.04 0.01 0.00
18 1 0.09 -0.03 -0.06 -0.03 -0.01 0.00 0.08 0.02 0.02
19 8 0.00 0.01 0.03 0.00 0.00 0.00 0.03 0.00 -0.01
20 6 0.02 0.05 0.05 0.00 -0.01 -0.01 0.01 -0.02 -0.02
21 6 0.05 0.04 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.00
22 6 0.03 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.01 0.01
23 6 -0.01 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.02 -0.02
24 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01
25 6 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.02 0.00 0.02
26 6 -0.01 -0.03 -0.03 0.00 0.00 0.01 -0.03 0.01 0.03
 27 7 0.02 0.02 0.02 0.00 0.00 0.00 -0.04 0.00 0.01
28 1 0.11 0.00 -0.34 -0.14 0.01 0.51 -0.17 0.25 -0.04
29 1 -0.01 -0.02 -0.32 0.14 -0.01 -0.48 -0.07 0.32 -0.03
30 1 -0.08 0.03 -0.03 -0.04 0.00 0.12 0.07 0.15 0.02
31 1 -0.13 0.04 0.29 0.02 0.00 -0.08 0.27 -0.01 0.06
32 8 0.09 -0.01 -0.04 -0.01 0.01 0.01 -0.10 -0.06 -0.02
33 1 0.02 0.02 -0.20 0.00 0.00 0.05 0.05 0.00 -0.02
34 1 0.03 0.16 -0.06 0.01 -0.04 0.01 0.02 0.02 0.01
35 1 0.10 0.06 0.01 -0.02 -0.01 0.00 -0.04 -0.02 0.00
36 1 0.06 -0.02 -0.06 -0.01 0.00 0.01 -0.02 0.01 0.01
37 1 -0.03 0.06 0.07 0.00 -0.01 -0.01 0.00 -0.02 -0.03
38 1 -0.08 -0.02 0.02 0.01 0.00 0.00 0.03 0.00 -0.01
39 1 0.17 -0.08 -0.24 -0.02 0.01 0.05 -0.16 0.06 -0.10
25 26 27
A A A
Frequencies -- 388.8106 415.3638 418.4746
Red. masses -- 9.3811 7.3007 3.0737
Frc consts -- 0.8356 0.7421 0.3171
IR Inten -- 2.9323 13.7135 0.4711
Dip. str. -- 30.0867 131.7129 4.4911
Rot. str. -- 15.1065 12.9226 -2.5689
E-M angle -- 74.3023 76.0855 150.4383
Atom AN X Y Z X Y Z X Y Z
1 6 0.10 0.11 0.03 0.02 0.00 0.02 0.00 0.00 0.00
2 6 0.12 -0.02 0.03 0.05 -0.06 -0.02 0.00 0.01 0.00
3 6 -0.03 -0.16 -0.01 0.04 -0.07 0.05 -0.01 0.00 0.00
4 6 -0.09 -0.16 -0.02 -0.01 -0.07 0.02 0.00 0.00 0.00
5 6 -0.11 0.02 -0.03 -0.02 0.00 -0.06 0.00 0.00 0.00
6 6 0.10 0.20 0.03 -0.01 0.02 0.02 0.00 0.00 0.00
7 6 -0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
8 6 0.14 0.35 0.03 -0.03 0.05 0.03 0.01 0.00 0.01
9 7 0.26 -0.04 0.08 0.01 -0.02 -0.01 0.01 0.00 0.00
10 9 -0.16 -0.05 -0.15 -0.03 0.00 -0.04 0.00 0.00 0.00
11 9 -0.21 -0.04 0.05 -0.05 0.01 0.01 0.00 0.00 0.00
12 9 0.19 -0.18 0.05 0.01 0.00 0.00 0.00 0.00 0.00
13 7 -0.07 -0.06 -0.02 0.03 0.04 0.04 -0.01 0.00 0.00
14 6 -0.06 0.02 -0.01 0.06 0.03 -0.04 0.00 0.01 -0.01
15 6 -0.05 0.05 0.00 0.13 0.02 -0.03 -0.01 0.00 -0.03
16 8 -0.10 0.02 -0.04 -0.19 0.04 -0.02 0.03 0.01 0.01
17 6 -0.07 0.02 0.01 0.26 0.08 0.06 -0.01 -0.03 -0.02
18 1 -0.08 0.03 0.01 0.09 0.02 -0.02 0.00 -0.02 -0.03
19 8 -0.04 0.00 0.01 0.25 0.07 -0.02 -0.02 -0.02 0.00
20 6 -0.03 0.01 0.02 0.14 -0.08 -0.15 -0.01 0.01 0.01
21 6 0.00 0.00 0.00 0.00 0.01 -0.06 -0.06 0.17 -0.13
22 6 0.00 -0.01 -0.01 0.00 0.02 0.08 0.06 -0.16 0.12
23 6 0.00 0.02 0.02 0.02 -0.15 -0.13 0.06 -0.14 0.15
24 6 0.00 0.01 0.01 0.02 -0.02 -0.10 -0.06 0.15 -0.12
25 6 0.03 0.00 -0.02 -0.12 0.02 0.09 0.01 0.00 -0.01
26 6 0.04 0.00 -0.03 -0.19 0.05 0.16 0.01 0.00 -0.02
27 7 0.05 0.00 -0.02 -0.24 -0.01 0.09 0.02 0.00 0.00
28 1 0.28 -0.07 0.08 0.10 -0.07 -0.06 0.00 0.01 -0.01
29 1 -0.15 -0.21 -0.04 -0.06 -0.11 0.01 0.00 0.01 0.00
30 1 -0.31 0.08 -0.09 -0.03 0.01 -0.13 0.00 0.00 -0.01
31 1 -0.17 -0.05 -0.04 -0.02 0.05 -0.02 -0.01 0.00 0.00
32 8 0.12 0.09 0.00 -0.11 -0.01 0.04 -0.01 0.00 0.02
33 1 -0.08 0.01 -0.01 0.26 0.08 0.15 -0.04 -0.03 0.03
34 1 -0.07 0.04 0.01 0.31 -0.03 0.02 0.02 -0.07 -0.04
35 1 0.03 0.00 0.00 -0.20 -0.03 -0.08 -0.09 0.33 -0.26
36 1 0.00 0.00 0.00 0.05 -0.03 0.07 0.14 -0.34 0.28
 37 1 0.01 0.01 0.01 0.02 -0.16 -0.09 0.12 -0.30 0.29
38 1 -0.02 -0.01 0.02 0.18 0.08 -0.15 -0.16 0.34 -0.28
39 1 0.18 -0.05 0.11 -0.17 0.16 -0.14 -0.01 0.00 0.03
28 29 30
A A A
Frequencies -- 440.8213 451.8223 478.3607
Red. masses -- 3.9097 4.1445 7.1501
Frc consts -- 0.4476 0.4985 0.9640
IR Inten -- 9.5912 0.4163 23.7876
Dip. str. -- 86.7998 3.6754 198.3824
Rot. str. -- -50.3865 -7.4817 27.0571
E-M angle -- 175.1201 137.2613 76.7067
Atom AN X Y Z X Y Z X Y Z
1 6 0.03 -0.01 -0.07 0.03 0.00 -0.11 0.05 -0.01 0.10
2 6 0.00 -0.02 0.07 -0.02 -0.01 0.06 0.13 -0.14 0.03
3 6 0.08 0.00 -0.10 0.02 -0.02 -0.11 0.21 -0.08 0.06
4 6 0.05 0.01 -0.11 0.04 -0.03 -0.16 0.06 -0.06 0.09
5 6 -0.05 0.02 0.18 -0.07 0.00 0.21 0.02 0.06 -0.06
6 6 -0.01 -0.01 -0.06 0.02 0.01 -0.06 -0.08 0.01 -0.01
7 6 0.00 0.00 -0.01 0.01 0.00 -0.02 0.03 0.03 0.03
8 6 -0.01 -0.03 -0.12 0.04 0.03 -0.10 -0.15 0.02 -0.05
9 7 -0.06 -0.01 0.03 0.01 0.00 0.05 -0.15 -0.06 -0.04
10 9 0.00 0.04 -0.02 0.01 0.06 -0.01 -0.08 -0.05 -0.10
11 9 -0.02 -0.03 0.00 -0.02 -0.07 -0.01 -0.08 0.04 0.09
12 9 -0.02 0.01 0.04 -0.02 0.00 0.08 0.03 0.05 -0.07
13 7 0.06 -0.01 0.03 -0.05 0.03 0.07 0.19 0.12 -0.03
14 6 0.00 -0.06 0.10 0.00 0.07 0.00 0.11 0.11 0.14
15 6 0.02 -0.01 0.15 0.02 0.00 -0.09 0.10 -0.02 0.13
16 8 -0.11 -0.07 -0.07 0.05 0.08 0.03 -0.07 0.11 -0.09
17 6 -0.04 0.16 0.04 0.04 -0.14 -0.07 -0.09 -0.09 -0.08
18 1 0.05 0.11 0.17 0.08 -0.05 -0.11 0.29 0.10 0.12
19 8 0.02 0.06 0.05 0.01 -0.07 -0.08 -0.07 -0.11 -0.09
20 6 -0.03 -0.03 -0.03 0.06 0.04 0.03 0.00 0.07 0.04
21 6 -0.04 -0.02 -0.05 0.06 0.05 0.05 0.03 0.06 0.05
22 6 -0.01 -0.03 0.03 0.04 0.03 -0.02 0.03 -0.01 0.00
23 6 0.00 -0.07 -0.01 0.02 0.05 0.02 0.01 0.07 0.08
24 6 0.01 0.01 -0.02 -0.02 -0.01 0.01 -0.03 0.00 0.04
25 6 0.01 0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.02
26 6 0.02 0.04 0.01 -0.06 -0.05 -0.01 -0.02 -0.04 -0.08
27 7 0.01 -0.02 -0.01 -0.04 0.02 0.03 0.04 0.01 0.01
28 1 -0.07 -0.01 0.27 -0.07 -0.01 0.31 0.16 -0.14 -0.04
29 1 0.02 -0.02 -0.13 0.04 -0.03 -0.18 -0.08 -0.18 0.08
30 1 -0.10 0.01 0.44 -0.19 0.01 0.52 0.07 0.05 -0.16
31 1 0.06 -0.01 0.09 -0.09 0.04 0.08 0.09 0.14 0.02
32 8 0.10 0.00 -0.11 -0.10 -0.02 0.07 -0.11 -0.08 -0.05
33 1 -0.01 0.14 -0.28 0.00 -0.13 0.17 -0.13 -0.11 -0.15
34 1 -0.18 0.45 0.14 0.11 -0.35 -0.13 -0.23 -0.02 -0.03
35 1 -0.09 0.00 -0.07 0.10 0.04 0.06 0.11 0.07 0.07
36 1 -0.03 -0.05 0.08 0.08 0.02 -0.08 0.07 -0.05 0.00
37 1 0.03 -0.09 -0.02 -0.02 0.08 0.06 -0.01 0.07 0.13
38 1 0.03 0.05 -0.04 -0.03 -0.03 0.02 -0.08 -0.04 0.07
39 1 0.10 -0.03 -0.06 -0.14 0.06 -0.03 -0.23 0.13 -0.11
31 32 33
A A A
Frequencies -- 490.0880 503.5743 511.9872
Red. masses -- 4.4180 9.4478 7.9581
Frc consts -- 0.6252 1.4116 1.2291
IR Inten -- 1.4478 13.8735 14.0412
Dip. str. -- 11.7851 109.9084 109.4088
Rot. str. -- 2.1368 -1.7552 -11.0040
E-M angle -- 54.2776 111.4878 99.3431
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.00 0.00 0.10 -0.01 -0.21 0.03 0.00 -0.15
2 6 -0.02 0.02 -0.01 0.04 -0.06 0.09 -0.04 0.04 0.07
3 6 -0.03 0.01 -0.01 0.05 -0.03 0.17 -0.06 0.03 0.11
4 6 -0.01 0.01 0.00 0.05 -0.03 0.01 -0.04 0.03 0.06
5 6 0.00 -0.01 0.00 0.03 0.03 -0.05 0.03 0.00 -0.10
6 6 0.01 0.00 0.00 -0.02 0.00 -0.04 0.02 -0.01 -0.03
7 6 -0.01 0.00 0.00 0.07 0.02 -0.11 0.02 -0.01 -0.10
8 6 0.02 0.00 0.00 -0.14 0.01 0.23 -0.05 -0.02 0.26
9 7 0.02 0.01 0.01 -0.04 -0.03 -0.12 0.04 0.01 -0.09
10 9 0.00 0.00 0.02 0.12 0.12 -0.12 0.13 0.11 -0.02
11 9 0.01 0.00 -0.01 -0.15 -0.15 -0.05 -0.07 -0.10 -0.11
12 9 0.00 -0.01 0.00 -0.05 0.05 0.24 -0.05 -0.01 0.18
13 7 -0.02 -0.01 -0.01 0.06 0.07 0.01 0.04 -0.06 -0.12
14 6 -0.01 -0.01 0.00 0.08 0.06 -0.11 -0.04 -0.07 0.09
15 6 -0.01 0.00 0.01 0.04 -0.04 -0.14 -0.04 0.06 0.17
16 8 0.01 -0.01 0.00 0.01 0.08 0.05 -0.04 -0.09 -0.07
17 6 -0.01 -0.01 0.01 0.11 0.01 0.01 -0.15 -0.01 0.00
18 1 -0.03 0.01 0.02 0.00 -0.14 -0.15 -0.02 0.17 0.18
19 8 0.04 -0.09 0.04 -0.06 0.08 0.15 0.03 -0.11 -0.16
20 6 -0.05 0.22 -0.19 -0.16 0.00 -0.01 0.14 0.02 0.01
21 6 0.01 0.06 -0.03 -0.15 -0.08 -0.05 0.14 0.09 0.06
22 6 0.07 -0.13 0.12 -0.12 -0.08 0.01 0.12 0.07 -0.01
23 6 0.00 0.05 -0.04 -0.09 -0.01 -0.01 0.09 0.03 0.02
24 6 0.06 -0.15 0.12 -0.01 -0.01 0.05 0.01 0.01 -0.04
25 6 -0.04 0.06 -0.05 0.05 0.01 -0.03 -0.04 -0.01 0.02
26 6 -0.11 0.21 -0.18 0.15 0.11 -0.03 -0.14 -0.11 0.00
27 7 0.01 -0.08 0.09 0.14 -0.04 -0.08 -0.12 0.04 0.08
28 1 -0.02 0.02 -0.01 0.04 -0.06 0.13 -0.05 0.04 0.07
29 1 0.00 0.02 0.00 0.02 -0.08 -0.08 -0.01 0.05 0.02
30 1 -0.01 -0.01 0.00 0.03 0.03 -0.03 0.06 -0.01 -0.17
31 1 -0.01 -0.01 -0.01 0.05 0.07 -0.11 0.07 -0.07 -0.09
32 8 0.00 0.01 0.00 -0.05 -0.06 0.03 0.05 0.09 -0.04
33 1 -0.06 -0.02 -0.04 0.17 0.02 0.11 -0.24 -0.03 -0.11
34 1 0.01 0.05 0.03 0.28 -0.08 -0.04 -0.36 0.09 0.06
35 1 0.08 -0.16 0.15 -0.13 -0.12 -0.02 0.14 0.12 0.03
36 1 0.18 -0.39 0.31 -0.19 -0.07 0.15 0.19 0.05 -0.13
37 1 0.06 -0.14 0.15 0.00 -0.09 -0.07 0.00 0.09 0.09
38 1 0.17 -0.40 0.33 -0.04 -0.07 0.10 0.03 0.06 -0.07
39 1 0.01 -0.01 0.00 -0.08 0.00 -0.01 0.07 0.02 0.04
34 35 36
A A A
Frequencies -- 533.6270 553.8148 567.4301
Red. masses -- 7.7157 8.8803 5.5257
Frc consts -- 1.2945 1.6047 1.0482
IR Inten -- 7.7395 8.5773 21.2052
Dip. str. -- 57.8606 61.7868 149.0860
Rot. str. -- -13.3297 7.2525 0.9081
E-M angle -- 140.4052 55.2173 89.6892
Atom AN X Y Z X Y Z X Y Z
1 6 -0.05 -0.03 -0.02 0.03 -0.06 0.01 0.04 0.00 -0.13
2 6 -0.07 -0.03 0.00 0.07 -0.04 0.02 -0.02 0.00 0.07
3 6 -0.05 -0.02 -0.01 0.14 0.01 0.04 0.04 0.00 -0.14
4 6 -0.06 -0.06 0.01 0.05 0.01 0.01 -0.01 0.00 0.03
5 6 -0.04 -0.07 -0.04 0.03 0.02 0.02 0.00 0.00 -0.01
6 6 0.03 0.01 0.00 -0.01 0.00 0.00 0.09 0.00 -0.30
7 6 -0.09 -0.08 -0.04 -0.10 -0.13 -0.03 -0.03 0.00 0.09
 8 6 0.03 0.23 0.05 -0.10 0.23 -0.05 -0.10 0.00 0.36
9 7 0.13 -0.02 0.02 -0.02 -0.08 0.00 0.04 0.00 -0.13
10 9 0.03 0.08 0.16 -0.01 0.13 0.20 -0.14 -0.04 0.04
11 9 0.08 0.06 -0.16 0.09 0.12 -0.19 0.10 0.04 0.10
12 9 -0.10 -0.15 0.00 -0.16 -0.23 -0.03 0.03 0.00 -0.12
13 7 -0.03 0.11 -0.07 0.16 -0.04 0.06 -0.01 0.00 0.03
14 6 0.01 0.17 0.09 0.09 -0.11 -0.01 0.00 0.00 0.01
15 6 0.07 -0.15 0.17 0.06 0.13 -0.12 0.00 0.01 -0.01
16 8 0.13 0.19 -0.01 -0.16 -0.13 -0.03 0.00 -0.01 0.00
17 6 0.01 0.04 -0.01 0.03 -0.05 -0.03 0.01 0.00 -0.01
18 1 0.10 -0.13 0.17 0.16 0.17 -0.13 0.02 0.01 -0.02
19 8 0.01 0.04 0.02 -0.03 -0.04 -0.01 0.00 0.00 0.01
20 6 0.00 -0.02 0.00 -0.05 0.02 0.02 0.00 0.00 0.00
21 6 -0.01 -0.01 -0.01 -0.05 0.00 0.02 0.00 0.00 0.00
22 6 -0.01 0.00 0.00 -0.05 -0.01 0.01 -0.01 -0.01 -0.01
23 6 0.00 -0.02 0.00 -0.03 0.03 0.03 0.00 0.00 0.00
24 6 0.00 0.00 -0.01 -0.03 0.01 0.03 0.00 -0.01 -0.01
25 6 0.00 0.00 0.01 0.01 0.01 -0.02 0.00 0.00 -0.01
26 6 0.01 0.02 0.02 0.05 -0.02 -0.03 0.01 0.02 0.02
27 7 0.00 -0.01 -0.01 0.06 0.01 -0.03 0.00 0.00 -0.01
28 1 -0.07 -0.03 0.00 0.03 -0.02 0.00 -0.14 0.01 0.48
29 1 -0.04 -0.05 0.02 0.00 -0.03 -0.01 -0.12 0.01 0.40
30 1 -0.10 -0.05 -0.08 0.07 0.00 0.03 -0.13 0.01 0.43
31 1 -0.13 0.13 -0.04 0.21 -0.05 0.06 0.00 0.00 -0.01
32 8 -0.05 -0.29 -0.10 -0.01 0.22 0.08 0.00 0.01 0.01
33 1 0.14 0.03 -0.37 -0.08 -0.04 0.30 0.01 0.00 0.02
34 1 -0.18 0.36 0.11 0.18 -0.34 -0.13 0.03 -0.03 -0.02
35 1 -0.03 0.01 -0.03 -0.02 -0.02 0.05 0.00 0.00 0.00
36 1 -0.02 0.02 -0.01 -0.06 -0.02 0.05 -0.01 -0.01 -0.01
37 1 -0.01 0.01 -0.04 -0.01 -0.02 0.05 0.00 0.00 0.01
38 1 -0.01 0.03 -0.03 -0.06 -0.04 0.06 -0.01 -0.01 0.00
39 1 -0.18 -0.06 -0.16 0.02 0.18 0.07 0.00 0.01 0.00
37 38 39
A A A
Frequencies -- 571.6633 575.4176 612.2320
Red. masses -- 3.4336 6.8244 6.7986
Frc consts -- 0.6611 1.3313 1.5014
IR Inten -- 38.4576 1.9807 4.9237
Dip. str. -- 268.3794 13.7324 32.0835
Rot. str. -- 10.3933 -8.9608 1.8345
E-M angle -- 88.4327 119.8145 82.1138
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.14 0.00
2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01
3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.02
4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.13 0.02 0.02
5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.20 0.05
6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.16 0.00
7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 -0.03 0.03
8 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.20 0.41 -0.06
9 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.13 -0.01
10 9 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.02 -0.10
11 9 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.03 0.11
12 9 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.07 -0.02
13 7 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.04 0.03
14 6 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.07 -0.02 -0.11
15 6 0.00 0.00 0.01 0.00 0.01 0.02 -0.15 -0.04 -0.03
16 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.06 -0.02 0.05
17 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.08 0.03 0.05
 18 1 0.00 0.00 0.01 0.03 0.03 0.01 -0.34 -0.11 -0.01
19 8 0.01 -0.02 0.02 -0.02 -0.01 -0.02 -0.01 0.02 0.02
20 6 -0.04 0.14 -0.10 0.08 0.06 0.11 0.03 0.00 -0.01
21 6 0.02 -0.03 0.04 0.02 0.10 0.08 0.06 0.00 -0.03
22 6 -0.03 0.00 -0.04 -0.11 -0.16 -0.14 0.06 0.01 -0.01
23 6 0.03 -0.03 0.04 0.09 0.09 0.04 0.04 -0.01 -0.02
24 6 -0.01 0.00 -0.05 -0.01 -0.18 -0.19 0.04 -0.01 -0.03
25 6 -0.08 0.16 -0.16 -0.04 -0.16 -0.06 0.00 0.00 0.00
26 6 0.11 -0.18 0.25 0.13 0.42 0.30 -0.04 0.01 0.03
27 7 -0.04 0.07 -0.08 -0.07 -0.12 -0.06 -0.06 0.00 0.03
28 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.09 0.04 -0.03
29 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.28 0.16 0.04
30 1 0.00 0.00 -0.01 0.01 0.00 -0.03 0.28 -0.25 0.12
31 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.06 0.03 -0.05
32 8 0.00 -0.01 0.00 0.00 0.02 0.00 0.03 -0.02 -0.01
33 1 -0.02 0.00 -0.02 -0.04 -0.03 0.00 -0.07 0.03 -0.02
34 1 0.01 0.03 0.01 -0.05 -0.04 -0.02 -0.09 0.09 0.06
35 1 0.17 -0.35 0.32 0.20 0.26 -0.01 0.07 0.00 -0.03
36 1 0.10 -0.30 0.19 -0.02 -0.15 -0.35 0.08 0.00 -0.04
37 1 0.14 -0.35 0.35 -0.08 0.26 0.11 0.03 -0.01 -0.03
38 1 0.08 -0.29 0.20 -0.20 -0.15 -0.25 0.07 0.01 -0.03
39 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.12 -0.18 0.05
40 41 42
A A A
Frequencies -- 639.0954 652.5360 659.8065
Red. masses -- 5.3145 5.0230 7.0236
Frc consts -- 1.2789 1.2602 1.8015
IR Inten -- 12.2440 4.7318 0.4295
Dip. str. -- 76.4299 28.9286 2.5969
Rot. str. -- -62.0382 13.5623 2.2948
E-M angle -- 128.2734 66.6789 41.0339
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.09 -0.08 0.08 -0.02 -0.25 0.03 -0.01 -0.05
2 6 0.07 -0.12 -0.01 0.02 0.04 -0.08 0.01 0.03 -0.01
3 6 0.07 -0.09 0.13 -0.12 0.03 0.36 -0.03 0.01 0.08
4 6 0.17 -0.07 0.00 -0.03 0.02 -0.13 -0.03 0.01 -0.03
5 6 0.07 0.25 0.05 -0.07 -0.06 0.09 -0.03 -0.03 0.01
6 6 -0.03 0.14 -0.02 0.01 -0.03 -0.01 0.00 -0.02 0.00
7 6 -0.06 0.02 0.00 0.00 -0.01 0.06 0.01 -0.01 0.01
8 6 -0.04 -0.10 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.00
9 7 -0.08 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 0.00
10 9 -0.07 0.00 0.10 -0.12 0.01 0.03 -0.02 0.01 0.00
11 9 0.04 0.00 -0.06 0.09 0.01 0.12 0.02 0.01 0.03
12 9 0.02 -0.08 -0.02 0.01 0.00 -0.06 -0.01 0.00 -0.01
13 7 -0.02 0.04 0.05 0.04 -0.01 -0.07 0.03 -0.01 -0.05
14 6 -0.03 0.01 -0.17 0.04 0.00 0.00 0.00 0.00 0.08
15 6 -0.18 -0.05 -0.04 0.05 0.01 0.04 0.03 0.01 -0.01
16 8 0.05 0.02 0.06 -0.02 0.00 -0.02 -0.01 0.00 -0.03
17 6 -0.12 0.03 0.06 0.02 0.01 0.01 -0.04 -0.07 -0.06
18 1 -0.44 -0.16 0.00 0.06 0.03 0.04 0.15 0.04 -0.03
19 8 -0.03 0.02 0.02 0.01 -0.01 -0.02 -0.01 -0.03 -0.02
20 6 0.02 0.00 -0.01 0.00 0.01 0.01 -0.03 -0.05 -0.04
21 6 0.08 -0.01 -0.05 -0.05 0.03 0.06 0.21 -0.12 -0.24
22 6 0.09 0.02 -0.03 -0.07 -0.02 0.01 0.30 0.07 -0.05
23 6 0.04 -0.01 -0.02 0.04 0.02 0.01 -0.30 -0.09 0.02
24 6 0.04 0.00 -0.02 0.02 -0.02 -0.03 -0.20 0.09 0.20
25 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.04 0.04
26 6 -0.05 0.02 0.05 0.00 -0.03 -0.04 0.09 0.20 0.20
27 7 -0.07 0.00 0.03 0.03 0.01 0.00 -0.03 -0.04 -0.04
 28 1 0.19 -0.16 -0.02 0.06 0.04 -0.33 0.02 0.03 -0.09
29 1 0.07 -0.20 -0.16 0.16 0.03 -0.67 0.02 0.02 -0.16
30 1 0.00 0.28 0.02 -0.02 -0.07 -0.04 -0.01 -0.04 -0.02
31 1 0.04 0.03 -0.19 0.06 -0.02 -0.16 -0.02 0.00 0.10
32 8 0.03 -0.04 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.01
33 1 -0.11 0.03 -0.03 0.01 0.00 -0.02 -0.06 -0.06 0.02
34 1 -0.14 0.11 0.09 -0.03 0.03 0.02 -0.01 -0.11 -0.07
35 1 0.10 0.00 -0.05 -0.05 0.03 0.06 0.19 -0.13 -0.23
36 1 0.11 0.00 -0.05 -0.07 -0.02 0.01 0.28 0.08 -0.03
37 1 0.04 -0.01 -0.04 0.02 0.04 0.03 -0.25 -0.13 -0.03
38 1 0.08 0.02 -0.03 -0.01 -0.02 -0.03 -0.17 0.10 0.20
39 1 0.12 -0.23 0.06 -0.05 0.07 -0.01 -0.02 0.04 0.00
43 44 45
A A A
Frequencies -- 679.8677 686.1910 724.8205
Red. masses -- 4.4064 1.3381 5.2181
Frc consts -- 1.2000 0.3712 1.6152
IR Inten -- 29.3534 59.8670 31.1647
Dip. str. -- 172.2427 348.0565 171.5298
Rot. str. -- 15.0693 1.2500 46.1120
E-M angle -- 61.6238 89.5126 64.4354
Atom AN X Y Z X Y Z X Y Z
1 6 0.18 -0.02 0.06 0.04 0.00 0.03 0.03 0.01 -0.08
2 6 0.18 0.13 0.05 0.05 0.03 0.01 0.01 0.01 0.02
3 6 0.05 0.02 -0.04 0.00 0.00 0.02 0.00 0.00 -0.01
4 6 -0.16 0.04 -0.04 -0.02 0.01 -0.02 0.00 0.00 0.03
5 6 -0.12 -0.08 -0.05 -0.02 -0.01 0.00 0.02 0.01 -0.01
6 6 0.01 -0.01 0.02 0.01 0.00 -0.03 -0.01 0.01 0.06
7 6 0.07 -0.11 0.02 0.02 -0.03 0.00 0.00 -0.01 0.01
8 6 0.03 -0.16 0.00 0.00 -0.04 0.01 -0.01 -0.01 -0.02
9 7 -0.03 0.02 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00
10 9 0.04 0.08 -0.07 0.01 0.02 -0.02 -0.02 0.01 0.00
11 9 -0.01 0.08 0.06 0.00 0.02 0.01 0.01 0.00 0.02
12 9 -0.12 -0.11 -0.03 -0.03 -0.03 -0.01 -0.01 -0.01 -0.01
13 7 0.00 0.01 0.11 0.02 0.00 -0.07 0.00 -0.01 -0.07
14 6 0.03 0.04 -0.09 -0.01 0.01 -0.02 -0.10 0.01 0.29
15 6 -0.04 -0.02 0.00 -0.03 -0.01 -0.02 -0.01 0.00 -0.09
16 8 0.00 0.05 0.01 0.00 0.01 0.03 0.03 0.00 -0.09
17 6 -0.05 0.01 0.03 -0.01 0.00 0.00 0.00 -0.06 -0.10
18 1 -0.17 -0.07 0.01 -0.04 -0.02 -0.02 0.36 0.05 -0.16
19 8 -0.02 0.00 0.01 -0.01 0.01 0.02 -0.12 0.10 0.19
20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.07
21 6 0.02 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.07 -0.14
22 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.05 -0.07 -0.06
23 6 0.03 0.00 0.00 0.02 0.00 -0.01 0.14 0.06 -0.05
24 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.17 0.00 -0.02
25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 -0.05
26 6 -0.02 0.00 0.01 -0.02 -0.01 0.00 -0.11 -0.04 0.03
27 7 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.13 0.01 0.07
28 1 0.16 0.14 0.16 0.08 0.03 -0.08 0.00 0.01 0.11
29 1 -0.18 0.04 0.01 -0.03 0.00 0.00 0.03 0.00 -0.04
30 1 -0.11 -0.09 -0.05 -0.04 -0.01 0.05 0.05 0.01 -0.13
31 1 0.23 -0.02 -0.70 -0.29 0.04 0.93 0.05 -0.02 -0.24
32 8 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.02 0.02
33 1 -0.06 0.01 -0.02 0.00 0.00 0.01 0.11 -0.03 0.10
34 1 -0.08 0.05 0.05 0.01 0.00 0.00 0.27 -0.19 -0.18
35 1 0.04 0.00 -0.01 0.01 0.00 -0.01 0.13 0.02 -0.18
36 1 0.03 0.00 -0.02 0.00 0.00 -0.01 0.03 -0.08 0.00
37 1 0.03 0.00 -0.01 0.03 0.00 -0.02 0.26 0.02 -0.21
 38 1 0.03 0.01 -0.02 0.03 0.00 -0.01 0.23 -0.03 0.01
39 1 0.01 -0.06 0.06 0.03 -0.04 -0.06 0.02 -0.03 0.04
46 47 48
A A A
Frequencies -- 730.5059 739.0315 743.3184
Red. masses -- 4.0639 4.6035 6.4029
Frc consts -- 1.2777 1.4814 2.0844
IR Inten -- 1.0845 11.2045 1.5283
Dip. str. -- 5.9227 60.4833 8.2021
Rot. str. -- 2.2183 5.2754 1.1103
E-M angle -- 60.7063 70.3216 83.5518
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.00 -0.02 -0.12 -0.02 0.31 0.13 0.14 0.14
2 6 0.00 0.00 0.00 -0.01 -0.03 -0.08 0.19 0.24 0.02
3 6 0.00 0.00 0.00 -0.02 0.02 0.14 -0.10 -0.04 0.03
4 6 0.00 0.00 0.01 -0.01 0.02 -0.12 0.13 -0.10 0.01
5 6 0.00 0.00 0.00 -0.07 -0.02 0.10 0.11 -0.08 0.07
6 6 0.00 0.00 0.01 0.07 -0.02 -0.29 0.11 0.01 -0.07
7 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.03 0.03 -0.01
8 6 0.00 0.00 0.00 0.01 0.01 0.09 -0.15 -0.05 -0.01
9 7 0.00 0.00 0.00 0.05 0.01 -0.01 -0.18 -0.06 -0.06
10 9 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.04 -0.01 0.07
11 9 0.00 0.00 0.00 -0.05 0.00 -0.06 -0.03 -0.01 -0.11
12 9 0.00 0.00 0.00 0.01 0.03 0.02 0.04 -0.01 0.02
13 7 0.00 0.00 -0.01 0.05 0.02 0.03 -0.14 -0.10 -0.08
14 6 -0.02 0.00 0.05 0.05 0.00 -0.01 -0.15 0.04 0.16
15 6 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.03 -0.01 0.00
16 8 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.02 0.04 -0.05
17 6 0.00 -0.01 -0.01 -0.03 -0.01 0.00 0.08 -0.01 -0.04
18 1 0.06 0.01 -0.03 0.04 0.01 -0.01 0.07 0.01 -0.02
19 8 -0.01 -0.01 0.05 -0.05 0.01 0.04 0.08 0.01 -0.03
20 6 -0.09 0.21 -0.17 -0.04 0.00 0.01 0.05 0.00 -0.02
21 6 0.04 -0.12 0.07 0.02 -0.03 -0.05 -0.03 0.04 0.06
22 6 -0.04 0.11 -0.11 0.02 -0.02 -0.04 -0.04 0.02 0.05
23 6 0.06 -0.10 0.08 0.05 0.02 0.00 -0.06 -0.03 -0.01
24 6 -0.02 0.12 -0.10 0.05 0.02 0.00 -0.06 -0.02 0.00
25 6 0.09 -0.22 0.18 0.02 0.00 0.00 -0.03 0.00 0.01
26 6 -0.04 0.05 -0.05 -0.04 0.00 0.01 0.05 0.00 -0.02
27 7 -0.01 -0.02 0.03 -0.05 0.00 0.02 0.06 0.00 -0.03
28 1 0.00 0.00 0.02 0.09 -0.03 -0.60 0.45 0.18 -0.08
29 1 0.00 0.00 0.00 0.00 0.00 -0.21 0.31 0.04 -0.03
30 1 0.01 0.00 -0.02 -0.12 -0.02 0.33 0.07 -0.08 0.10
31 1 0.00 0.00 -0.03 0.16 0.01 -0.30 -0.14 -0.10 -0.27
32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00
33 1 0.00 -0.01 0.01 -0.03 -0.01 0.02 0.12 0.00 -0.03
34 1 0.07 -0.02 -0.03 -0.01 -0.02 -0.01 0.12 -0.01 -0.05
35 1 0.16 -0.39 0.30 0.08 -0.02 -0.04 -0.12 0.01 0.06
36 1 -0.09 0.21 -0.19 0.01 -0.01 -0.02 -0.03 0.02 0.04
37 1 0.18 -0.36 0.28 0.09 -0.01 -0.04 -0.10 -0.01 0.04
38 1 -0.06 0.25 -0.21 0.05 0.02 0.00 -0.05 -0.03 0.00
39 1 0.00 -0.01 0.01 -0.02 0.02 0.03 0.02 -0.04 0.01
49 50 51
A A A
Frequencies -- 747.0568 807.6774 825.6484
Red. masses -- 9.2857 5.9897 1.2697
Frc consts -- 3.0533 2.3022 0.5100
IR Inten -- 5.5469 16.3090 3.8016
Dip. str. -- 29.6210 80.5560 18.3685
Rot. str. -- -9.9479 -16.4795 0.6516
E-M angle -- 135.1748 100.6370 88.9982
Atom AN X Y Z X Y Z X Y Z
1 6 -0.08 -0.04 0.07 -0.03 0.07 -0.01 0.00 0.00 0.00
2 6 -0.10 -0.16 -0.05 -0.06 0.11 -0.02 0.00 -0.01 0.00
3 6 -0.05 -0.04 0.04 -0.13 -0.03 -0.04 0.01 0.00 0.00
4 6 0.11 0.03 0.01 0.11 -0.06 0.03 0.00 0.00 0.00
5 6 0.07 0.32 0.05 0.11 0.06 0.02 0.00 0.00 0.00
6 6 -0.03 0.10 -0.10 0.03 0.04 0.02 0.00 0.00 0.00
7 6 0.12 -0.14 0.03 0.01 -0.02 0.00 0.00 0.00 0.00
8 6 0.02 0.01 0.03 -0.05 0.01 -0.02 0.00 0.00 0.00
9 7 0.03 0.01 0.00 -0.06 -0.02 -0.02 0.00 0.00 0.00
10 9 0.18 0.07 -0.20 0.05 0.01 -0.05 0.00 0.00 0.00
11 9 0.03 0.09 0.23 0.02 0.01 0.07 0.00 0.00 0.00
12 9 -0.19 -0.18 -0.04 -0.04 -0.06 -0.01 0.00 0.00 0.00
13 7 -0.12 -0.02 -0.08 -0.13 -0.17 0.01 0.00 0.01 0.00
14 6 -0.17 -0.01 0.19 0.13 0.02 -0.18 -0.01 0.00 0.01
15 6 -0.05 -0.01 -0.01 0.21 0.05 0.14 -0.01 0.00 -0.01
16 8 0.06 -0.03 -0.05 -0.07 0.04 0.03 0.00 0.00 0.00
17 6 0.08 0.00 -0.04 0.06 -0.01 0.02 0.01 -0.01 0.00
18 1 0.08 0.03 -0.03 0.13 0.07 0.16 -0.01 0.00 -0.01
19 8 0.09 0.01 -0.03 -0.04 -0.05 -0.06 0.00 0.00 0.01
20 6 0.06 0.00 -0.03 -0.09 0.01 0.03 0.00 0.02 -0.02
21 6 -0.03 0.05 0.07 -0.02 -0.11 -0.13 -0.02 0.05 -0.03
22 6 -0.04 0.03 0.06 -0.04 -0.10 -0.11 -0.01 0.04 -0.03
23 6 -0.07 -0.04 -0.02 0.10 0.10 0.12 0.02 -0.07 0.06
24 6 -0.07 -0.03 0.00 0.05 0.10 0.12 0.02 -0.06 0.04
25 6 -0.03 0.00 0.01 0.06 0.00 -0.03 -0.01 0.01 -0.01
26 6 0.05 0.00 -0.03 -0.06 0.00 0.03 0.00 -0.01 0.00
27 7 0.07 0.00 -0.03 -0.08 0.00 0.04 0.00 0.00 0.00
28 1 -0.08 -0.16 -0.21 0.02 0.08 0.03 0.00 0.00 0.00
29 1 0.04 -0.06 -0.12 0.20 0.05 0.12 -0.01 0.00 -0.01
30 1 0.04 0.33 0.06 0.05 0.08 0.06 0.00 0.00 0.00
31 1 -0.07 -0.03 -0.27 -0.22 -0.16 -0.02 0.01 0.01 0.00
32 8 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00
33 1 0.12 0.01 -0.01 0.03 -0.03 -0.15 0.03 -0.01 -0.03
34 1 0.15 -0.03 -0.06 -0.15 0.12 0.09 0.00 0.01 0.01
35 1 -0.14 0.02 0.07 0.18 -0.11 -0.10 0.12 -0.31 0.27
36 1 -0.03 0.02 0.04 -0.11 -0.11 0.01 0.10 -0.26 0.22
37 1 -0.12 -0.02 0.05 0.15 0.17 -0.09 -0.19 0.47 -0.41
38 1 -0.05 -0.03 0.00 -0.11 0.14 0.06 -0.13 0.34 -0.30
39 1 0.04 -0.05 0.02 -0.18 0.32 -0.07 0.01 -0.01 0.00
52 53 54
A A A
Frequencies -- 849.6654 860.7552 866.9527
Red. masses -- 1.7200 5.6448 1.4313
Frc consts -- 0.7316 2.4641 0.6338
IR Inten -- 95.1873 31.1881 47.5616
Dip. str. -- 446.9290 144.5494 218.8608
Rot. str. -- 9.1409 12.1112 9.3248
E-M angle -- 89.1810 85.3694 86.8533
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.05 -0.04 0.02 0.00 0.00 -0.01
2 6 0.00 0.00 0.00 0.06 -0.07 0.02 0.00 -0.01 0.01
3 6 0.00 0.00 0.00 0.07 0.01 0.00 -0.02 0.00 0.08
4 6 0.00 0.00 0.00 -0.05 0.02 0.01 0.03 0.00 -0.10
5 6 0.00 0.00 0.00 -0.05 -0.01 0.01 0.03 0.00 -0.11
6 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.02 0.00 0.06
7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00
8 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 -0.03
 9 7 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.01
10 9 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00
11 9 0.00 0.00 0.00 -0.02 0.00 -0.04 0.00 0.00 0.00
12 9 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00
13 7 0.00 0.01 0.00 0.01 0.14 -0.02 0.01 0.01 -0.02
14 6 -0.01 0.00 0.01 -0.15 -0.03 0.07 -0.01 0.00 0.02
15 6 -0.01 0.00 0.00 -0.15 -0.05 -0.01 -0.01 0.00 0.00
16 8 0.00 0.00 0.00 0.07 -0.06 0.00 0.01 0.00 -0.01
17 6 0.01 -0.01 0.00 0.13 0.03 0.02 0.01 0.00 0.00
18 1 -0.02 0.00 0.00 -0.32 -0.02 0.04 -0.02 0.00 0.00
19 8 0.01 -0.02 0.01 0.17 -0.05 -0.15 0.01 0.00 -0.01
20 6 -0.04 0.11 -0.09 0.03 -0.02 0.01 0.00 0.00 0.00
21 6 0.03 -0.09 0.07 -0.07 -0.11 -0.12 0.00 -0.01 -0.01
22 6 0.02 -0.07 0.05 -0.16 -0.14 -0.11 -0.01 -0.01 -0.01
23 6 0.03 -0.06 0.06 0.06 0.16 0.13 0.00 0.01 0.01
24 6 0.01 -0.02 0.03 -0.02 0.17 0.19 0.00 0.01 0.01
25 6 -0.02 0.07 -0.06 0.06 -0.02 -0.02 0.00 0.00 0.00
26 6 0.01 -0.03 0.02 -0.03 0.01 0.01 0.00 0.00 0.00
27 7 0.00 0.01 0.00 -0.04 0.00 0.02 0.00 0.00 0.00
28 1 0.00 0.00 0.00 0.04 -0.07 0.03 0.03 -0.01 -0.09
29 1 -0.01 0.00 -0.01 -0.06 -0.05 -0.20 -0.19 0.01 0.64
30 1 0.00 0.00 0.00 0.03 -0.02 -0.18 -0.20 0.01 0.67
31 1 0.01 0.01 0.00 0.08 0.14 0.03 0.03 0.01 -0.07
32 8 0.00 0.01 0.00 -0.01 0.05 0.00 0.00 0.00 0.00
33 1 0.03 -0.01 -0.03 0.19 0.03 -0.14 0.01 0.00 -0.01
34 1 0.00 0.01 0.01 0.07 0.12 0.05 0.01 0.01 0.00
35 1 -0.18 0.47 -0.41 0.06 -0.15 -0.08 0.00 -0.01 0.00
36 1 -0.16 0.38 -0.33 -0.25 -0.14 0.06 -0.02 -0.01 0.00
37 1 -0.11 0.30 -0.26 0.15 0.06 0.15 0.01 0.00 0.01
38 1 -0.09 0.20 -0.16 -0.21 0.04 0.26 -0.01 0.00 0.01
39 1 0.01 -0.01 0.00 0.11 -0.14 0.01 0.01 -0.01 0.00
55 56 57
A A A
Frequencies -- 904.8620 907.0698 917.3217
Red. masses -- 3.6414 1.7697 2.6522
Frc consts -- 1.7567 0.8579 1.3149
IR Inten -- 24.9426 51.8752 65.6790
Dip. str. -- 109.9681 228.1530 285.6355
Rot. str. -- -101.1490 85.0687 -30.6930
E-M angle -- 130.3895 68.3437 101.0621
Atom AN X Y Z X Y Z X Y Z
1 6 -0.05 0.11 -0.06 -0.04 0.04 0.05 -0.04 0.05 -0.01
2 6 -0.09 0.10 0.10 0.02 0.03 -0.17 -0.04 0.05 -0.01
3 6 -0.01 0.02 -0.06 -0.03 0.01 0.08 -0.01 0.01 -0.01
4 6 0.05 -0.20 0.04 0.03 -0.07 -0.02 0.03 -0.08 0.01
5 6 -0.04 -0.10 -0.02 -0.02 -0.03 0.01 -0.01 -0.04 0.00
6 6 0.03 0.06 0.01 0.01 0.02 0.00 0.01 0.02 0.00
7 6 -0.03 0.02 -0.03 -0.02 0.01 0.02 -0.02 0.01 -0.01
8 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00
9 7 -0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00
10 9 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 -0.02
11 9 0.03 0.00 0.07 0.00 0.00 0.00 0.01 0.00 0.03
12 9 -0.02 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00
13 7 0.05 0.22 0.03 0.03 0.08 -0.02 0.05 0.04 0.00
14 6 -0.02 -0.06 -0.03 0.00 -0.02 -0.01 0.03 -0.01 0.05
15 6 0.01 -0.06 0.04 0.01 -0.02 0.01 0.01 0.09 -0.10
16 8 0.04 -0.10 0.02 0.01 -0.03 0.01 -0.01 -0.02 -0.01
17 6 0.03 -0.06 -0.02 0.01 -0.02 0.00 -0.13 0.17 0.05
18 1 -0.01 0.04 0.06 -0.01 0.01 0.02 0.19 -0.03 -0.17
 19 8 -0.03 0.01 0.01 -0.01 0.00 0.00 0.06 -0.03 -0.03
20 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.02
21 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01
22 6 0.02 0.01 0.01 0.01 0.00 0.00 -0.03 -0.02 -0.01
23 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03
24 6 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 0.05
25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01
26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
28 1 0.17 0.08 -0.66 -0.27 0.05 0.90 -0.03 0.06 -0.04
29 1 0.09 -0.20 -0.03 0.00 -0.07 0.09 0.04 -0.07 0.01
30 1 -0.31 -0.02 -0.04 -0.09 -0.01 -0.09 -0.11 -0.01 -0.04
31 1 0.20 0.20 0.02 0.06 0.07 0.05 0.06 0.03 0.02
32 8 -0.02 0.09 0.00 -0.01 0.03 0.00 0.04 -0.15 0.00
33 1 0.13 -0.06 -0.20 0.04 -0.02 -0.06 -0.40 0.18 0.64
34 1 -0.03 0.09 0.03 -0.01 0.03 0.01 0.07 -0.32 -0.10
35 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01
36 1 0.03 0.01 0.00 0.01 0.00 0.00 -0.05 -0.01 0.00
37 1 0.01 -0.04 -0.01 0.00 -0.01 0.00 -0.03 0.08 0.04
38 1 0.04 -0.04 0.00 0.01 -0.01 0.00 -0.09 0.10 -0.03
39 1 -0.01 0.08 0.00 0.00 0.02 0.00 0.02 -0.14 0.02
58 59 60
A A A
Frequencies -- 966.7500 985.5504 987.1582
Red. masses -- 1.3151 1.4175 3.6628
Frc consts -- 0.7242 0.8112 2.1030
IR Inten -- 0.1308 0.4389 4.6775
Dip. str. -- 0.5398 1.7767 18.9033
Rot. str. -- 1.1682 1.4676 -6.7339
E-M angle -- 74.4950 65.2864 107.2884
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.10 -0.06 0.03
2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.07 -0.08 0.02
3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 -0.01
4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 0.00
5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.05 -0.01
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 0.01 -0.01 0.00 0.08 -0.03 0.02
8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 9 0.00 0.00 0.00 -0.01 0.00 0.01 -0.05 0.01 0.03
11 9 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.05
12 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00
13 7 -0.01 0.01 0.00 -0.03 0.03 -0.01 -0.16 0.18 -0.05
14 6 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.13 -0.08 -0.10
15 6 0.00 0.00 0.01 0.03 0.01 0.02 0.18 0.05 0.07
16 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.05 -0.13 0.03
17 6 0.00 0.00 -0.01 0.00 0.01 0.00 -0.03 0.06 -0.01
18 1 0.00 0.00 0.01 0.07 0.01 0.01 0.42 0.05 0.01
19 8 0.00 0.01 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.01
20 6 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.03 0.00 0.01
21 6 -0.01 0.04 -0.03 0.03 -0.07 0.06 -0.01 0.03 -0.02
22 6 0.02 -0.05 0.04 -0.03 0.08 -0.07 0.04 -0.02 0.04
23 6 -0.02 0.06 -0.05 -0.02 0.04 -0.04 0.01 -0.03 0.02
24 6 0.03 -0.08 0.07 0.02 -0.06 0.04 0.00 0.01 -0.05
25 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
26 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00
27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
28 1 0.00 0.00 0.00 0.03 -0.02 0.01 0.14 -0.11 0.06
 29 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.00 -0.06
30 1 0.00 0.00 0.00 0.01 0.01 0.01 0.04 0.04 0.07
31 1 0.00 0.00 0.00 -0.02 0.03 -0.01 -0.09 0.18 -0.05
32 8 0.00 0.01 0.00 0.01 0.00 0.00 0.03 -0.03 0.00
33 1 0.00 -0.01 -0.02 -0.02 0.01 0.03 -0.12 0.06 0.26
34 1 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 -0.17 -0.06
35 1 0.09 -0.23 0.20 -0.15 0.39 -0.33 0.08 -0.15 0.14
36 1 -0.12 0.32 -0.27 0.18 -0.46 0.40 -0.04 0.21 -0.16
37 1 0.13 -0.34 0.30 0.08 -0.22 0.19 -0.06 0.14 -0.12
38 1 -0.19 0.49 -0.42 -0.11 0.29 -0.26 0.08 -0.18 0.11
39 1 -0.01 0.01 0.00 -0.04 0.07 -0.01 -0.21 0.38 -0.06
61 62 63
A A A
Frequencies -- 1000.5797 1024.3201 1041.7151
Red. masses -- 1.3269 2.7200 6.9613
Frc consts -- 0.7827 1.6815 4.4508
IR Inten -- 0.5069 0.7540 175.1420
Dip. str. -- 2.0210 2.9367 670.7316
Rot. str. -- 0.6257 0.4295 20.9030
E-M angle -- 85.8254 82.2775 85.6961
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00
3 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
4 6 0.03 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00
5 6 -0.03 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00
6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
7 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 9 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02
14 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.10
15 6 0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.01 -0.09
16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02
17 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.35 0.27 0.20
18 1 0.01 0.00 0.00 0.03 0.00 0.00 -0.28 0.03 -0.01
19 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.29 -0.22 -0.16
20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 -0.02 0.05
21 6 0.00 0.00 0.00 0.05 0.13 0.14 0.02 0.05 0.05
22 6 0.00 0.00 0.00 -0.09 -0.13 -0.11 0.13 0.05 0.00
23 6 0.00 0.00 0.00 -0.09 -0.14 -0.12 -0.01 -0.01 -0.01
24 6 0.00 0.00 0.00 0.05 0.13 0.13 0.03 -0.03 -0.05
25 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.01 -0.01 -0.02
26 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01
27 7 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01
28 1 0.04 -0.01 -0.11 0.00 0.00 0.00 -0.01 0.01 -0.01
29 1 -0.19 0.02 0.67 0.00 0.00 0.00 0.00 -0.01 -0.01
30 1 0.19 -0.01 -0.66 0.00 0.00 0.00 -0.01 0.00 0.00
31 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.01 0.00
32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01
33 1 0.00 0.00 0.00 0.00 0.00 0.01 0.23 0.22 0.06
34 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.27 0.19 0.17
35 1 0.00 0.00 0.00 0.44 0.27 0.12 0.22 0.13 0.05
36 1 0.00 0.00 0.00 0.08 -0.24 -0.31 0.26 -0.02 -0.13
37 1 0.00 0.00 0.00 0.13 -0.28 -0.36 0.07 -0.08 -0.10
38 1 0.00 0.00 0.00 0.33 0.24 0.11 0.04 -0.02 -0.06
 39 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.06 -0.11 -0.01
64 65 66
A A A
Frequencies -- 1057.9641 1068.9451 1094.5484
Red. masses -- 3.8676 11.9510 2.4027
Frc consts -- 2.5505 8.0458 1.6960
IR Inten -- 129.6268 427.8752 3.4942
Dip. str. -- 488.8002 1596.8679 12.7356
Rot. str. -- 23.8802 12.3270 12.0936
E-M angle -- 88.0898 89.7684 32.5710
Atom AN X Y Z X Y Z X Y Z
1 6 -0.06 0.21 -0.02 0.04 -0.02 -0.12 -0.01 0.00 0.00
2 6 0.03 -0.21 0.01 -0.01 0.02 0.05 0.00 0.01 0.00
3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01
4 6 -0.06 0.19 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00
5 6 0.01 -0.17 0.01 0.00 0.01 0.01 0.00 0.00 0.00
6 6 0.07 0.05 0.02 -0.01 0.00 0.01 0.00 0.00 0.00
7 6 -0.06 0.21 0.00 -0.24 -0.01 0.84 -0.02 0.00 -0.01
8 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 7 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
10 9 0.05 -0.02 -0.03 0.18 -0.01 -0.17 0.01 0.00 0.00
11 9 0.02 -0.01 0.04 -0.07 0.00 -0.24 0.00 0.00 0.01
12 9 -0.03 -0.12 -0.01 0.02 0.01 -0.06 0.00 0.00 0.00
13 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01
14 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 -0.07
15 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.11 -0.02 0.22
16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01
17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.10 -0.20
18 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.05 -0.05 0.17
19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.03
20 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01
21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00
23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01
25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
28 1 0.47 -0.35 0.13 0.04 0.02 -0.28 -0.01 0.01 0.00
29 1 0.21 0.46 0.04 -0.03 -0.04 0.03 -0.02 -0.02 0.01
30 1 0.25 -0.25 0.08 -0.01 0.02 -0.03 0.01 0.00 0.00
31 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01
32 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04
33 1 0.00 0.01 0.02 0.00 0.00 0.00 0.29 0.18 0.39
34 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.24 -0.52 -0.38
35 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
36 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01
37 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.01 -0.07
38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00
39 1 -0.03 0.05 -0.01 0.00 0.00 0.00 0.14 -0.25 0.04
67 68 69
A A A
Frequencies -- 1113.6484 1128.6169 1141.2027
Red. masses -- 7.3216 4.2136 1.3034
Frc consts -- 5.3500 3.1622 1.0001
IR Inten -- 494.9966 135.7225 13.7483
Dip. str. -- 1773.2152 479.7475 48.0610
Rot. str. -- -60.5918 44.1280 -8.4244
E-M angle -- 91.6324 82.7215 94.7825
 Atom AN X Y Z X Y Z X Y Z
1 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
2 6 -0.11 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00
3 6 -0.05 0.03 -0.02 0.03 0.02 0.01 0.00 0.00 0.00
4 6 0.08 -0.05 0.02 0.01 -0.01 0.00 0.00 0.00 0.00
5 6 -0.05 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00
6 6 -0.05 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00
7 6 0.56 0.28 0.16 -0.02 0.00 0.00 0.00 0.00 0.00
8 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 7 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 9 -0.13 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00
11 9 -0.09 -0.01 -0.12 0.00 0.00 0.00 0.00 0.00 0.00
12 9 -0.09 -0.14 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
13 7 0.03 -0.02 0.01 0.00 0.03 0.00 0.00 0.00 0.00
14 6 0.08 0.00 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00
15 6 -0.04 0.01 0.01 -0.12 0.40 0.05 0.00 -0.02 0.00
16 8 -0.02 0.01 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00
17 6 0.01 0.00 -0.02 0.09 -0.13 -0.09 0.01 0.01 0.00
18 1 -0.04 0.05 0.02 -0.34 0.52 0.14 0.00 -0.04 0.00
19 8 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 -0.01
20 6 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.03 0.03
21 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.05 -0.03 -0.05
22 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.07 -0.01 0.02
23 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.07 -0.02 0.01
24 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.04 -0.03 -0.06
25 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.04 0.04
26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01
27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
28 1 -0.33 0.07 -0.10 -0.03 0.01 0.00 0.00 0.00 0.00
29 1 0.35 0.20 0.09 0.00 -0.02 0.00 0.00 0.00 0.00
30 1 -0.32 0.05 -0.09 -0.06 0.00 -0.02 0.01 0.00 0.00
31 1 0.02 -0.02 0.01 0.00 0.03 0.00 0.00 0.00 0.00
32 8 -0.01 0.00 0.00 0.05 -0.21 0.05 0.00 0.01 0.00
33 1 0.03 0.00 0.00 0.04 -0.16 -0.36 -0.01 0.01 0.04
34 1 0.02 -0.02 -0.03 0.26 0.21 -0.04 -0.03 -0.02 0.00
35 1 -0.02 -0.01 0.00 0.12 0.03 -0.02 0.58 0.15 -0.08
36 1 0.00 0.00 0.00 -0.08 0.05 0.09 -0.36 0.16 0.35
37 1 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.31 0.12 0.27
38 1 -0.01 0.00 0.00 0.07 0.00 -0.03 0.36 0.07 -0.08
39 1 0.11 -0.21 0.04 -0.09 0.04 -0.03 0.01 -0.01 0.00
70 71 72
A A A
Frequencies -- 1161.4640 1166.7595 1192.7404
Red. masses -- 1.6164 1.6493 1.3268
Frc consts -- 1.2847 1.3228 1.1121
IR Inten -- 73.0857 436.0702 149.8698
Dip. str. -- 251.0348 1491.0162 501.2745
Rot. str. -- 40.3485 215.3894 -50.1008
E-M angle -- 85.8352 75.8205 97.6845
Atom AN X Y Z X Y Z X Y Z
1 6 0.03 -0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00
2 6 -0.01 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 0.00
3 6 -0.04 0.02 -0.01 -0.06 -0.03 -0.01 -0.01 -0.01 0.00
4 6 0.05 0.03 0.01 -0.03 0.02 -0.01 -0.01 0.00 0.00
5 6 -0.05 -0.03 -0.02 0.03 0.02 0.01 0.00 0.00 0.00
6 6 0.05 0.09 0.01 0.03 0.00 0.01 0.01 0.00 0.00
7 6 -0.02 -0.14 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00
8 6 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00
9 7 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00
 10 9 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 9 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
12 9 0.02 0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00
13 7 0.02 -0.01 0.01 -0.05 0.08 -0.02 0.00 0.01 0.00
14 6 0.02 0.01 0.00 0.16 -0.02 0.02 0.02 0.00 0.01
15 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.01
16 8 -0.01 0.00 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00
17 6 0.00 0.00 0.00 0.01 -0.02 0.02 -0.02 -0.01 0.01
18 1 0.00 0.01 0.00 0.25 0.28 -0.01 0.04 0.02 -0.01
19 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.04 0.00 -0.01
20 6 0.00 0.00 0.00 0.04 0.00 -0.01 -0.05 -0.01 0.01
21 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.03 0.03
22 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.04 0.04
23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03
24 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 -0.02 -0.01
25 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.09 -0.01 -0.06
26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01
27 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.02
28 1 -0.06 -0.08 -0.01 0.11 -0.04 0.03 0.01 -0.01 0.00
29 1 0.56 0.50 0.15 -0.06 0.00 -0.02 -0.01 0.00 0.00
30 1 -0.55 0.12 -0.16 0.15 -0.01 0.04 0.02 0.00 0.01
31 1 0.03 -0.01 0.01 -0.37 0.13 -0.12 -0.05 0.02 -0.02
32 8 -0.01 0.00 0.00 -0.05 0.01 0.00 -0.01 0.01 0.00
33 1 0.00 0.00 0.00 -0.08 -0.04 -0.06 0.02 0.00 -0.01
34 1 0.00 0.00 0.00 -0.02 0.09 0.05 0.03 0.02 0.01
35 1 0.00 0.00 0.00 -0.06 -0.03 -0.01 0.33 0.14 0.01
36 1 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.26 0.20 0.35
37 1 -0.01 0.00 0.01 -0.06 0.03 0.07 0.27 -0.18 -0.32
38 1 0.01 0.00 0.00 0.07 0.03 0.01 -0.59 -0.21 0.02
39 1 0.03 -0.06 0.01 0.33 -0.65 0.12 0.05 -0.09 0.01
73 74 75
A A A
Frequencies -- 1226.2616 1227.0384 1245.5661
Red. masses -- 3.1096 3.3908 1.6209
Frc consts -- 2.7550 3.0079 1.4816
IR Inten -- 3.9295 12.7434 17.9759
Dip. str. -- 12.7838 41.4319 57.5746
Rot. str. -- 11.0323 -40.6763 -60.1008
E-M angle -- 34.4859 121.3378 104.3272
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 -0.01 0.00 0.02 0.04 0.01 0.03 -0.01 0.01
2 6 0.03 0.02 0.01 -0.10 -0.07 -0.03 -0.01 -0.02 0.00
3 6 0.02 0.00 0.01 -0.04 0.01 -0.01 0.11 0.03 0.03
4 6 0.04 -0.01 0.01 -0.12 0.02 -0.03 0.02 0.02 0.00
5 6 -0.03 0.00 -0.01 0.09 0.00 0.03 -0.02 -0.02 -0.01
6 6 -0.10 -0.03 -0.03 0.31 0.08 0.09 0.07 0.01 0.02
7 6 -0.03 0.03 -0.01 0.08 -0.08 0.02 -0.04 0.07 -0.01
8 6 0.01 0.00 0.00 -0.05 -0.01 -0.01 -0.01 0.00 0.00
9 7 0.03 0.01 0.01 -0.11 -0.03 -0.03 -0.02 -0.01 -0.01
10 9 0.01 0.00 0.00 -0.02 0.01 0.01 0.01 0.00 0.00
11 9 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01
12 9 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00
13 7 -0.01 0.00 0.00 0.04 0.00 0.01 -0.03 -0.05 0.00
14 6 -0.01 0.00 -0.01 0.03 0.00 0.03 -0.09 -0.01 -0.07
15 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.03
16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.01
17 6 0.02 -0.01 -0.01 0.00 0.00 -0.03 0.02 -0.02 0.04
18 1 0.09 0.05 0.00 -0.27 -0.13 0.02 0.55 0.16 -0.05
19 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.02
 20 6 0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01
21 6 -0.05 0.05 0.07 -0.02 0.01 0.03 0.00 0.00 0.00
22 6 0.04 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 0.00
23 6 -0.13 -0.04 0.02 -0.05 -0.01 0.01 0.00 0.00 0.00
24 6 0.08 0.01 -0.02 0.03 0.00 -0.01 0.00 0.00 0.00
25 6 0.30 -0.02 -0.15 0.10 -0.01 -0.05 0.00 0.00 0.00
26 6 -0.04 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00
27 7 -0.11 0.00 0.05 -0.04 0.00 0.02 0.00 0.00 0.00
28 1 0.09 0.01 0.03 -0.32 -0.01 -0.09 -0.48 0.13 -0.14
29 1 0.16 0.10 0.04 -0.52 -0.34 -0.14 -0.11 -0.10 -0.03
30 1 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.27 0.05 -0.08
31 1 -0.02 0.00 -0.01 0.09 -0.01 0.03 0.00 -0.05 -0.01
32 8 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.01 -0.01
33 1 -0.05 -0.02 0.00 0.08 0.02 0.03 -0.25 -0.07 -0.05
34 1 0.01 0.02 0.00 -0.07 -0.07 -0.03 0.28 0.16 0.04
35 1 -0.57 -0.13 0.11 -0.21 -0.05 0.04 0.02 0.01 0.00
36 1 -0.07 0.06 0.10 0.00 0.01 0.02 -0.01 0.00 0.00
37 1 -0.46 0.15 0.37 -0.16 0.05 0.13 0.00 0.01 -0.01
38 1 0.04 -0.01 -0.03 0.05 0.01 -0.02 -0.02 -0.01 0.00
39 1 0.04 -0.07 0.01 -0.10 0.19 -0.04 0.12 -0.23 0.05
76 77 78
A A A
Frequencies -- 1260.5631 1270.7807 1273.9430
Red. masses -- 1.5121 3.3931 1.3384
Frc consts -- 1.4157 3.2284 1.2798
IR Inten -- 101.6560 641.0649 29.2716
Dip. str. -- 321.7182 2012.5132 91.6651
Rot. str. -- -55.3958 26.1966 -5.6985
E-M angle -- 106.5885 89.1207 92.6283
Atom AN X Y Z X Y Z X Y Z
1 6 0.05 0.00 0.01 0.00 0.01 0.00 -0.03 -0.01 -0.01
2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00
3 6 0.09 -0.02 0.03 0.01 0.00 0.00 -0.03 0.04 -0.01
4 6 0.03 0.03 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00
5 6 -0.04 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.01 0.01
6 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00
7 6 -0.06 0.07 -0.02 0.00 0.00 0.00 0.02 -0.01 0.01
8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 9 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 9 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
12 9 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00
13 7 -0.07 0.01 -0.02 -0.01 0.00 -0.01 0.03 -0.03 0.01
14 6 0.04 -0.01 0.04 0.01 0.00 0.02 -0.08 0.00 -0.04
15 6 0.03 0.01 -0.05 0.00 0.00 0.03 0.02 0.01 -0.04
16 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 0.04 0.00
17 6 -0.02 0.02 -0.02 0.09 0.02 -0.01 0.00 0.02 0.01
18 1 -0.27 0.04 0.03 -0.22 -0.22 0.03 0.25 0.52 0.02
19 8 0.00 -0.02 0.03 -0.20 0.00 0.07 -0.03 -0.02 0.03
20 6 0.01 0.00 0.00 0.31 0.04 -0.09 0.05 0.00 -0.02
21 6 0.00 0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 0.00
22 6 0.00 0.00 0.00 -0.05 -0.06 -0.04 -0.01 -0.01 -0.01
23 6 0.00 0.00 0.00 0.07 -0.05 -0.09 0.01 -0.01 -0.02
24 6 0.00 0.00 0.00 -0.09 0.02 0.07 -0.02 0.00 0.01
25 6 0.00 0.00 0.00 0.02 0.04 0.04 0.00 0.01 0.01
26 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00
27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
28 1 -0.40 0.14 -0.12 -0.03 0.01 -0.01 0.15 -0.06 0.05
29 1 0.04 0.04 0.01 -0.01 -0.01 0.00 -0.06 -0.07 -0.02
 30 1 -0.17 0.03 -0.05 0.01 -0.01 0.00 -0.01 0.00 0.00
31 1 -0.38 0.06 -0.12 -0.01 0.00 0.00 0.32 -0.08 0.10
32 8 0.00 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.02 0.02
33 1 0.42 0.10 0.04 -0.45 -0.08 0.02 0.45 0.09 -0.02
34 1 -0.50 -0.18 0.02 0.05 -0.02 -0.03 -0.46 -0.11 0.06
35 1 0.00 0.00 0.00 -0.11 -0.06 -0.02 -0.01 -0.01 0.00
36 1 -0.01 0.00 0.01 -0.36 0.11 0.29 -0.06 0.02 0.05
37 1 0.01 -0.02 0.01 -0.06 0.04 0.05 -0.01 -0.01 0.04
38 1 -0.02 0.00 0.00 -0.42 -0.08 0.10 -0.08 -0.01 0.02
39 1 -0.03 0.07 -0.02 -0.10 0.19 -0.02 0.08 -0.18 0.03
79 80 81
A A A
Frequencies -- 1290.6819 1321.0155 1325.9440
Red. masses -- 2.3469 3.1645 4.4351
Frc consts -- 2.3034 3.2537 4.5941
IR Inten -- 274.1895 132.3683 70.5110
Dip. str. -- 847.4985 399.7454 212.1480
Rot. str. -- -1.2901 35.1657 27.0072
E-M angle -- 90.0598 86.4696 67.9891
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.13 -0.01 -0.06 0.16 -0.02 -0.05 0.10 -0.01
2 6 -0.02 -0.03 -0.01 -0.11 0.07 -0.03 -0.05 0.03 -0.02
3 6 0.09 0.01 0.03 0.11 -0.11 0.04 0.09 -0.03 0.03
4 6 0.02 -0.02 0.01 0.09 0.12 0.02 0.06 0.06 0.02
5 6 -0.01 -0.12 0.00 -0.10 0.01 -0.03 -0.05 -0.02 -0.01
6 6 -0.11 0.16 -0.03 0.05 -0.17 0.02 0.02 -0.08 0.01
7 6 0.07 -0.16 0.02 0.09 -0.13 0.03 0.05 -0.08 0.02
8 6 0.02 -0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00
9 7 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 9 -0.02 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00
11 9 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01
12 9 0.01 0.03 0.00 0.00 0.02 0.00 0.00 0.01 0.00
13 7 -0.03 -0.02 -0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.01
14 6 -0.02 -0.01 -0.01 0.00 -0.01 -0.02 -0.06 -0.01 0.00
15 6 0.00 0.00 0.00 -0.08 0.02 0.00 0.09 -0.03 -0.01
16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00
17 6 0.00 0.00 0.01 -0.02 0.00 0.04 0.02 0.00 -0.03
18 1 0.09 0.01 -0.02 0.44 -0.13 -0.15 -0.31 0.19 0.14
19 8 0.00 0.00 0.00 -0.03 -0.01 0.01 0.07 0.01 -0.03
20 6 0.00 0.00 0.00 0.02 -0.05 -0.06 -0.03 0.15 0.19
21 6 0.00 0.00 0.00 0.04 0.02 0.00 -0.16 -0.07 -0.01
22 6 0.00 0.00 0.00 -0.03 0.01 0.03 0.08 -0.06 -0.11
23 6 0.00 0.00 0.00 0.00 0.02 0.02 0.03 -0.07 -0.10
24 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.11 -0.09 -0.06
25 6 0.00 0.00 0.00 -0.03 -0.04 -0.04 0.12 0.20 0.18
26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02
27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01
28 1 -0.46 0.11 -0.13 0.44 -0.09 0.13 0.25 -0.06 0.07
29 1 0.05 0.00 0.01 -0.14 -0.09 -0.04 -0.13 -0.12 -0.04
30 1 0.67 -0.35 0.20 -0.27 0.06 -0.08 -0.18 0.02 -0.05
31 1 -0.11 0.00 -0.04 -0.17 0.03 -0.06 -0.02 -0.02 0.00
32 8 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00
33 1 0.06 0.01 -0.01 0.34 0.04 -0.08 -0.36 -0.04 0.12
34 1 -0.04 0.00 0.01 0.04 0.03 0.03 -0.14 -0.01 0.00
35 1 0.01 0.00 0.00 0.02 0.01 0.00 0.04 -0.01 -0.02
36 1 0.00 0.00 0.00 -0.04 0.02 0.04 0.20 -0.13 -0.25
37 1 0.00 0.00 0.01 -0.04 0.04 0.08 -0.02 -0.05 -0.06
38 1 0.00 0.00 0.00 -0.03 0.01 0.03 -0.11 -0.10 -0.07
39 1 0.00 0.01 0.00 -0.11 0.23 -0.04 0.12 -0.24 0.04
 82 83 84
A A A
Frequencies -- 1332.7140 1337.8165 1344.9077
Red. masses -- 1.5596 1.6093 2.4827
Frc consts -- 1.6320 1.6970 2.6458
IR Inten -- 106.9409 115.8054 191.0752
Dip. str. -- 320.1209 345.3342 566.7860
Rot. str. -- -136.8837 61.2325 -67.4531
E-M angle -- 165.5245 76.7091 100.9954
Atom AN X Y Z X Y Z X Y Z
1 6 0.03 -0.03 0.01 0.03 0.00 0.01 -0.11 -0.07 -0.03
2 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.07 -0.03 0.02
3 6 -0.05 -0.03 -0.01 -0.04 -0.05 -0.01 0.07 0.21 0.02
4 6 -0.03 -0.02 -0.01 -0.02 0.00 0.00 0.01 -0.03 0.00
5 6 0.01 0.02 0.00 -0.01 0.03 0.00 0.08 -0.09 0.02
6 6 0.00 0.01 0.00 0.01 -0.01 0.00 -0.04 0.10 -0.01
7 6 -0.02 0.03 -0.01 -0.01 0.01 0.00 0.03 -0.01 0.01
8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 9 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00
13 7 0.03 0.02 0.01 0.03 0.01 0.01 -0.10 -0.03 -0.03
14 6 0.04 0.01 -0.01 0.01 0.01 -0.01 0.09 -0.02 0.03
15 6 -0.10 0.02 0.00 -0.06 0.01 0.00 -0.04 0.03 0.01
16 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00
17 6 -0.02 -0.01 0.03 -0.02 0.00 0.04 -0.01 -0.01 0.02
18 1 0.40 -0.23 -0.17 0.31 -0.14 -0.13 0.18 -0.43 -0.15
19 8 0.00 -0.01 0.00 0.01 -0.02 -0.03 0.01 -0.01 -0.01
20 6 0.00 -0.01 -0.01 0.04 0.10 0.11 0.00 0.02 0.03
21 6 -0.05 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00
22 6 0.00 -0.01 -0.02 0.05 -0.03 -0.06 0.01 -0.01 -0.02
23 6 0.03 -0.02 -0.04 0.00 -0.01 -0.02 0.00 0.00 -0.01
24 6 -0.01 -0.01 -0.01 -0.08 -0.03 0.00 -0.02 -0.01 0.00
25 6 0.06 0.09 0.08 -0.01 0.00 0.00 0.01 0.01 0.01
26 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
28 1 -0.13 0.04 -0.04 -0.11 0.04 -0.03 0.36 -0.12 0.10
29 1 0.10 0.10 0.03 0.09 0.10 0.02 -0.26 -0.28 -0.07
30 1 0.13 -0.01 0.04 0.12 -0.01 0.04 -0.42 0.06 -0.12
31 1 -0.02 0.03 -0.01 0.00 0.02 0.00 -0.23 -0.01 -0.07
32 8 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01
33 1 0.33 0.04 -0.06 0.22 0.04 -0.05 0.19 0.02 -0.03
34 1 0.04 0.06 0.04 0.02 0.04 0.04 -0.04 0.04 0.04
35 1 0.23 0.08 -0.01 -0.36 -0.13 0.01 -0.05 -0.02 0.00
36 1 0.22 -0.15 -0.27 -0.27 0.16 0.31 -0.03 0.02 0.04
37 1 -0.23 0.12 0.25 0.24 -0.16 -0.28 0.04 -0.03 -0.04
38 1 -0.35 -0.13 0.01 0.41 0.13 -0.03 0.07 0.02 -0.01
39 1 -0.11 0.21 -0.04 -0.07 0.13 -0.02 -0.02 0.05 -0.01
85 86 87
A A A
Frequencies -- 1401.9528 1424.2629 1443.1568
Red. masses -- 1.3756 1.5526 3.7460
Frc consts -- 1.5930 1.8556 4.5967
IR Inten -- 8.0433 15.1244 23.1129
Dip. str. -- 22.8881 42.3639 63.8923
Rot. str. -- -45.4939 -7.4760 0.8322
E-M angle -- 132.4195 94.1726 89.6430
Atom AN X Y Z X Y Z X Y Z
 1 6 -0.01 -0.01 0.00 0.03 0.01 0.01 0.27 0.05 0.08
2 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.12 -0.10 -0.03
3 6 0.01 0.02 0.00 -0.01 0.00 0.00 -0.13 0.12 -0.04
4 6 0.00 0.00 0.00 0.02 0.01 0.01 0.20 0.06 0.06
5 6 0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.12 -0.05 -0.03
6 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.07 -0.01 -0.02
7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 0.02 -0.02
8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00
9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00
10 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00
13 7 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.01 -0.02
14 6 0.06 -0.01 0.01 -0.04 -0.01 0.00 0.11 -0.03 0.03
15 6 -0.04 -0.12 -0.02 0.13 0.07 0.01 -0.06 -0.02 -0.01
16 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.04 -0.01
17 6 -0.08 0.03 0.02 -0.13 0.00 0.04 0.02 0.00 -0.01
18 1 -0.10 0.68 0.17 -0.28 -0.27 0.03 0.05 0.02 -0.02
19 8 0.00 -0.01 -0.02 -0.03 -0.02 -0.01 0.01 0.00 0.00
20 6 0.01 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00
21 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00
22 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00
23 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00
24 6 -0.02 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00
25 6 0.01 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00
26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
28 1 0.02 0.00 0.01 -0.01 -0.01 0.00 0.09 -0.20 0.03
29 1 -0.01 -0.01 0.00 -0.03 -0.04 -0.01 -0.37 -0.49 -0.10
30 1 -0.06 0.01 -0.02 0.02 -0.01 0.01 0.06 -0.12 0.02
31 1 -0.14 0.02 -0.05 0.10 -0.02 0.04 0.49 -0.11 0.15
32 8 0.04 -0.01 0.03 -0.04 0.01 -0.01 0.01 0.00 0.00
33 1 0.11 0.04 -0.08 0.52 0.09 -0.16 -0.07 -0.01 0.02
34 1 0.51 -0.04 -0.11 0.57 0.03 -0.08 -0.07 0.00 0.01
35 1 -0.03 -0.01 0.00 -0.06 -0.02 0.00 0.01 0.00 0.00
36 1 -0.02 0.00 0.02 -0.04 0.00 0.02 0.01 0.00 -0.01
37 1 -0.04 0.03 0.04 -0.07 0.04 0.08 0.02 -0.01 -0.02
38 1 0.00 0.00 0.00 -0.04 -0.01 0.01 0.01 0.00 0.00
39 1 -0.16 0.34 -0.05 0.16 -0.33 0.05 -0.04 0.09 -0.01
88 89 90
A A A
Frequencies -- 1447.8953 1497.1837 1530.1602
Red. masses -- 3.0986 1.1283 2.9566
Frc consts -- 3.8273 1.4902 4.0787
IR Inten -- 4.6073 76.0678 124.1970
Dip. str. -- 12.6945 202.6903 323.8036
Rot. str. -- 0.8805 2.2623 -7.6498
E-M angle -- 84.1036 89.3131 92.0427
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.18 0.00
2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.06 0.04
3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.05 -0.04
4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.08 -0.01
5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.19 -0.05 0.06
6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.11 -0.04
7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.00
8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00
9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.01
10 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
 11 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01
14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00
15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00
16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
17 6 0.00 0.02 0.02 -0.01 -0.05 -0.06 0.00 0.00 0.00
18 1 0.03 0.00 -0.01 -0.04 0.06 0.02 0.01 -0.01 0.00
19 8 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00
20 6 0.05 0.07 0.06 -0.02 0.00 0.01 -0.01 0.00 0.00
21 6 0.20 0.00 -0.09 0.04 0.01 0.00 0.01 0.00 0.00
22 6 -0.17 -0.03 0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00
23 6 -0.19 0.01 0.09 0.01 -0.01 -0.02 0.00 0.00 -0.01
24 6 0.16 -0.02 -0.10 0.02 0.01 0.00 0.01 0.00 0.00
25 6 0.03 0.09 0.09 -0.02 0.00 0.01 -0.01 0.00 0.00
26 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
27 7 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00
28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.53 0.14 -0.16
29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 -0.14 -0.08
30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.57 0.19 -0.17
31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01
32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
33 1 -0.01 0.00 -0.10 0.16 0.06 0.68 -0.01 0.00 -0.02
34 1 0.00 -0.10 -0.01 0.02 0.67 0.13 -0.01 -0.02 0.00
35 1 -0.41 -0.22 -0.07 -0.11 -0.04 0.00 -0.02 -0.01 0.00
36 1 0.07 -0.20 -0.26 -0.06 0.01 0.04 -0.01 0.01 0.01
37 1 0.23 -0.25 -0.39 -0.05 0.02 0.05 -0.02 0.01 0.02
38 1 -0.37 -0.22 -0.08 -0.09 -0.02 0.01 -0.02 -0.01 0.00
39 1 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00
91 92 93
A A A
Frequencies -- 1534.1905 1548.7061 1597.7727
Red. masses -- 2.2586 2.6298 6.4746
Frc consts -- 3.1322 3.7163 9.7385
IR Inten -- 247.8091 1102.4353 30.4586
Dip. str. -- 644.3849 2839.8239 76.0507
Rot. str. -- 0.0020 -31.4640 -7.6516
E-M angle -- 89.9998 91.2606 94.2842
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.02 0.00 -0.02 0.11 -0.01 0.00 0.00 0.00
2 6 0.01 0.00 0.00 0.04 -0.04 0.01 0.00 0.00 0.00
3 6 0.01 0.00 0.00 0.09 0.06 0.03 0.00 0.01 0.00
4 6 -0.01 -0.01 0.00 -0.11 -0.11 -0.03 0.00 -0.01 0.00
5 6 0.01 0.01 0.00 0.00 0.08 0.00 0.00 0.00 0.00
6 6 0.00 -0.02 0.00 0.03 -0.14 0.01 0.00 -0.01 0.00
7 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00
8 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00
9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 7 -0.02 0.00 -0.01 -0.17 0.03 -0.05 0.00 0.00 0.00
14 6 0.01 0.00 0.00 0.11 -0.07 0.04 0.00 -0.01 0.00
15 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01
16 8 0.00 0.00 0.00 -0.01 0.05 -0.01 0.00 0.01 0.00
17 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.01 0.02
18 1 -0.03 0.01 0.01 -0.01 -0.04 -0.02 0.00 0.01 0.00
19 8 -0.04 -0.01 0.01 0.01 0.00 0.00 0.00 -0.03 -0.03
20 6 0.15 0.01 -0.05 -0.02 0.00 0.01 0.10 0.27 0.27
 21 6 -0.11 -0.07 -0.03 0.01 0.01 0.01 -0.09 -0.14 -0.13
22 6 -0.05 0.07 0.10 0.01 -0.01 -0.02 -0.07 0.15 0.20
23 6 -0.06 0.06 0.09 0.00 -0.01 -0.01 0.03 -0.17 -0.21
24 6 -0.09 -0.05 -0.02 0.01 0.01 0.00 0.16 0.14 0.09
25 6 0.12 -0.01 -0.07 -0.02 0.00 0.01 -0.10 -0.21 -0.21
26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02
27 7 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
28 1 -0.04 0.01 -0.01 -0.16 0.03 -0.04 0.00 0.00 0.00
29 1 0.02 0.02 0.01 0.28 0.26 0.08 0.01 0.00 0.00
30 1 -0.02 0.02 0.00 0.07 0.07 0.02 0.01 0.00 0.00
31 1 0.09 -0.01 0.03 0.77 -0.13 0.24 -0.02 0.00 -0.01
32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
33 1 0.13 0.03 0.23 0.00 0.00 -0.03 0.03 0.01 -0.04
34 1 0.08 0.25 0.04 0.00 -0.02 0.00 0.04 -0.03 0.00
35 1 0.38 0.09 -0.06 -0.04 -0.01 0.01 0.16 -0.07 -0.16
36 1 0.30 -0.13 -0.29 -0.04 0.02 0.04 0.31 -0.07 -0.22
37 1 0.32 -0.15 -0.31 -0.03 0.02 0.03 -0.36 0.03 0.19
38 1 0.38 0.10 -0.06 -0.04 -0.01 0.01 -0.33 -0.01 0.14
39 1 -0.01 0.02 0.00 0.02 -0.02 0.01 0.00 0.01 0.00
94 95 96
A A A
Frequencies -- 1614.5722 1638.1927 1644.6773
Red. masses -- 3.8113 5.6202 5.2733
Frc consts -- 5.8538 8.8866 8.4041
IR Inten -- 242.5789 263.1574 108.1414
Dip. str. -- 599.3808 640.8522 262.3122
Rot. str. -- -13.6855 -4.2835 -2.9642
E-M angle -- 91.1906 90.3330 91.2043
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.14 0.00 0.00 0.00 0.00 -0.27 -0.07 -0.08
2 6 0.07 -0.12 0.02 0.00 0.00 0.00 0.31 -0.01 0.09
3 6 -0.06 0.29 -0.02 0.00 0.00 0.00 -0.15 -0.06 -0.04
4 6 0.00 -0.16 0.00 0.00 0.00 0.00 0.22 0.12 0.06
5 6 -0.12 0.11 -0.04 0.00 0.00 0.00 -0.24 0.01 -0.07
6 6 0.06 -0.18 0.02 0.00 0.00 0.00 0.14 0.01 0.04
7 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.00 0.01
8 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00
9 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00
10 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 7 0.11 -0.07 0.04 -0.01 0.00 0.00 -0.06 0.02 -0.02
14 6 -0.06 0.06 -0.02 0.00 -0.01 0.00 0.07 0.07 0.02
15 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00
16 8 0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 0.00
17 6 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00
18 1 0.01 0.04 0.01 0.01 -0.01 0.00 0.00 0.00 0.00
19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 6 0.00 0.00 0.00 -0.16 -0.03 0.04 0.00 0.00 0.00
21 6 0.01 0.00 0.00 0.30 0.05 -0.08 0.00 0.00 0.00
22 6 0.00 0.00 0.00 -0.24 0.05 0.16 0.00 0.00 0.00
23 6 0.00 0.00 0.00 0.22 -0.03 -0.13 0.00 0.00 0.00
24 6 -0.01 0.00 0.00 -0.30 -0.06 0.06 0.00 0.00 0.00
25 6 0.01 0.00 0.00 0.19 0.02 -0.06 0.00 0.00 0.00
26 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00
27 7 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00
28 1 -0.10 -0.08 -0.03 0.01 0.00 0.00 -0.44 0.23 -0.13
29 1 0.15 -0.05 0.04 0.00 0.01 0.00 -0.18 -0.26 -0.05
30 1 0.26 0.00 0.08 -0.01 0.00 0.00 0.24 -0.15 0.07
 31 1 -0.75 0.08 -0.23 0.03 0.00 0.01 0.38 -0.06 0.12
32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
33 1 -0.01 0.00 0.01 -0.08 -0.01 -0.07 0.01 0.00 0.00
34 1 0.00 0.00 0.00 -0.07 -0.09 0.00 0.01 0.00 0.00
35 1 -0.01 0.00 0.00 -0.30 -0.16 -0.06 0.00 0.00 0.00
36 1 0.00 0.00 0.00 0.15 -0.20 -0.30 0.00 0.00 0.00
37 1 0.01 0.00 0.00 -0.10 0.17 0.24 0.00 0.00 0.00
38 1 0.01 0.00 0.00 0.39 0.17 0.02 0.00 0.00 0.00
39 1 -0.02 0.03 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00
97 98 99
A A A
Frequencies -- 1725.1396 2310.9326 2321.7684
Red. masses -- 8.3466 12.6783 12.6794
Frc consts -- 14.6355 39.8921 40.2704
IR Inten -- 428.1402 305.6058 237.2206
Dip. str. -- 990.0771 527.5719 407.6062
Rot. str. -- -48.4288 3.1560 0.5481
E-M angle -- 94.8679 89.8013 89.9020
Atom AN X Y Z X Y Z X Y Z
1 6 0.05 0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00
2 6 -0.07 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00
3 6 0.09 0.03 0.03 0.00 0.00 0.00 -0.01 0.00 0.00
4 6 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00
5 6 0.05 -0.01 0.01 0.00 0.00 0.00 -0.02 0.00 0.00
6 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.10 -0.03 -0.03
7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.74 0.23 0.21
9 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.54 -0.17 -0.15
10 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 7 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.01 0.00 0.00
14 6 0.03 0.65 -0.02 0.00 0.00 0.00 0.00 0.01 0.00
15 6 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
16 8 -0.01 -0.39 0.01 0.00 0.00 0.00 0.00 0.00 0.00
17 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00
18 1 0.06 0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00
19 8 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00
20 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00
21 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00
22 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00
23 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00
24 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00
25 6 0.00 0.00 0.00 -0.10 0.00 0.05 0.00 0.00 0.00
26 6 0.00 0.00 0.00 0.72 -0.02 -0.35 0.00 0.00 0.00
27 7 0.00 0.00 0.00 -0.52 0.02 0.26 0.00 0.00 0.00
28 1 0.09 -0.05 0.03 0.00 0.00 0.00 0.00 0.01 0.00
29 1 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
30 1 -0.05 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
31 1 0.55 -0.15 0.17 0.00 0.00 0.00 0.00 0.01 0.00
32 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
33 1 0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
34 1 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00
35 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
37 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00
38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
39 1 0.02 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00
100 101 102
 A A A
Frequencies -- 3027.1139 3038.9932 3104.6004
Red. masses -- 1.0802 1.0605 1.1074
Frc consts -- 5.8321 5.7706 6.2886
IR Inten -- 17.9118 32.1502 22.0715
Dip. str. -- 23.6057 42.2048 28.3617
Rot. str. -- 9.2709 -9.5812 -6.1091
E-M angle -- 70.5422 101.1868 94.8320
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00
5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 6 -0.02 0.01 -0.07 -0.01 0.01 -0.03 0.00 0.00 0.01
16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
17 6 0.00 0.00 0.03 0.00 -0.02 -0.06 0.02 -0.08 0.05
18 1 0.21 -0.20 0.88 0.08 -0.08 0.34 -0.02 0.02 -0.08
19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
33 1 0.02 -0.12 0.02 -0.08 0.50 -0.06 -0.14 0.84 -0.07
34 1 -0.07 0.09 -0.33 0.14 -0.20 0.74 -0.09 0.12 -0.48
35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
37 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00
38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
103 104 105
A A A
Frequencies -- 3193.6011 3197.9796 3204.8306
Red. masses -- 1.0889 1.0906 1.0923
Frc consts -- 6.5436 6.5717 6.6097
IR Inten -- 4.4374 3.3365 0.9773
Dip. str. -- 5.5432 4.1622 1.2165
Rot. str. -- -0.0987 1.5741 0.1290
E-M angle -- 90.7538 85.9427 88.0157
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.01 0.00
5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.08 -0.01
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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 0.01 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00
22 6 0.04 0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00
23 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00
24 6 0.00 -0.01 -0.01 -0.01 0.05 0.06 0.00 0.00 0.00
25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
28 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 0.10 0.01
29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.08 0.02
30 1 0.00 0.01 0.00 0.00 0.01 0.00 0.28 0.94 0.06
31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
34 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00
35 1 -0.12 0.43 0.55 -0.02 0.07 0.09 0.00 -0.01 -0.01
36 1 -0.50 -0.39 -0.23 -0.12 -0.09 -0.06 0.00 0.00 0.00
37 1 -0.06 -0.05 -0.03 0.21 0.17 0.10 0.00 0.00 0.00
38 1 -0.03 0.11 0.14 0.14 -0.57 -0.73 0.00 0.00 0.00
39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
106 107 108
A A A
Frequencies -- 3207.0226 3210.4446 3220.7976
Red. masses -- 1.0961 1.0916 1.0933
Frc consts -- 6.6420 6.6290 6.6823
IR Inten -- 2.8041 3.1940 3.6695
Dip. str. -- 3.4882 3.9689 4.5452
Rot. str. -- -0.4382 -0.4650 0.3105
E-M angle -- 91.4242 92.5251 87.2967
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.00 0.00 0.00 -0.03 -0.08 -0.01 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 0.00 0.00 0.00
5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
 12 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 0.01 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00
22 6 -0.05 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.03
24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02
25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
28 1 0.00 0.01 0.00 0.28 0.95 0.06 0.00 0.00 0.00
29 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00
30 1 0.00 0.01 0.00 -0.03 -0.10 -0.01 0.00 0.00 0.00
31 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00
32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00
34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02
35 1 -0.12 0.41 0.54 0.00 0.00 0.00 0.00 0.00 0.00
36 1 0.53 0.41 0.25 -0.01 -0.01 0.00 -0.02 -0.02 -0.01
37 1 0.03 0.02 0.01 0.00 0.00 0.00 0.70 0.56 0.33
38 1 0.00 -0.02 -0.02 0.00 0.01 0.01 -0.05 0.18 0.23
39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
109 110 111
A A A
Frequencies -- 3251.7354 3545.0612 3809.4148
Red. masses -- 1.0931 1.0772 1.0667
Frc consts -- 6.8101 7.9765 9.1199
IR Inten -- 11.1768 224.2182 125.5947
Dip. str. -- 13.7123 252.3216 131.5286
Rot. str. -- 1.3942 -16.2002 -3.7667
E-M angle -- 88.7299 92.4369 90.9569
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.00 0.00 0.00 0.00 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 0.06 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00
5 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 7 0.00 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.00
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
29 1 -0.64 0.73 -0.20 0.00 0.00 0.00 0.00 0.00 0.00
30 1 0.03 0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00
31 1 0.00 0.00 0.00 0.16 0.98 0.01 0.00 0.01 0.00
32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.01
33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
39 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.84 -0.51 -0.18

-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 6 and mass 12.00000
Atom 4 has atomic number 6 and mass 12.00000
Atom 5 has atomic number 6 and mass 12.00000
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 6 and mass 12.00000
Atom 8 has atomic number 6 and mass 12.00000
Atom 9 has atomic number 7 and mass 14.00307
Atom 10 has atomic number 9 and mass 18.99840
Atom 11 has atomic number 9 and mass 18.99840
Atom 12 has atomic number 9 and mass 18.99840
Atom 13 has atomic number 7 and mass 14.00307
Atom 14 has atomic number 6 and mass 12.00000
Atom 15 has atomic number 6 and mass 12.00000
Atom 16 has atomic number 8 and mass 15.99491
Atom 17 has atomic number 6 and mass 12.00000
Atom 18 has atomic number 1 and mass 1.00783
Atom 19 has atomic number 8 and mass 15.99491
Atom 20 has atomic number 6 and mass 12.00000
Atom 21 has atomic number 6 and mass 12.00000
Atom 22 has atomic number 6 and mass 12.00000
Atom 23 has atomic number 6 and mass 12.00000
Atom 24 has atomic number 6 and mass 12.00000
Atom 25 has atomic number 6 and mass 12.00000
Atom 26 has atomic number 6 and mass 12.00000
Atom 27 has atomic number 7 and mass 14.00307
Atom 28 has atomic number 1 and mass 1.00783
Atom 29 has atomic number 1 and mass 1.00783
Atom 30 has atomic number 1 and mass 1.00783
Atom 31 has atomic number 1 and mass 1.00783
Atom 32 has atomic number 8 and mass 15.99491
Atom 33 has atomic number 1 and mass 1.00783
Atom 34 has atomic number 1 and mass 1.00783
Atom 35 has atomic number 1 and mass 1.00783
Atom 36 has atomic number 1 and mass 1.00783
Atom 37 has atomic number 1 and mass 1.00783
Atom 38 has atomic number 1 and mass 1.00783
Atom 39 has atomic number 1 and mass 1.00783
Molecular mass: 375.08308 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 3367.31433********************
X 0.99999 0.00513 -0.00047
Y -0.00509 0.99840 0.05630
Z 0.00076 -0.05630 0.99841
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.02572 0.00235 0.00230
Rotational constants (GHZ): 0.53596 0.04891 0.04791
Zero-point vibrational energy 720353.8 (Joules/Mol)
172.16868 (Kcal/Mol)
Warning -- explicit consideration of 39 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 3.52 20.55 38.82 40.01 55.96
(Kelvin) 75.24 89.02 120.77 151.15 157.74
174.49 195.45 208.40 216.00 244.06
277.82 338.70 357.62 371.63 389.98
403.55 408.94 466.27 513.07 559.41
597.62 602.09 634.24 650.07 688.25
705.13 724.53 736.63 767.77 796.81
816.40 822.49 827.90 880.86 919.51
938.85 949.31 978.18 987.27 1042.85
1051.03 1063.30 1069.47 1074.85 1162.07
1187.92 1222.48 1238.43 1247.35 1301.89
1305.07 1319.82 1390.94 1417.99 1420.30
1439.61 1473.77 1498.79 1522.17 1537.97
1574.81 1602.29 1623.83 1641.93 1671.09
1678.70 1716.09 1764.31 1765.43 1792.09
1813.67 1828.37 1832.92 1857.00 1900.64
1907.74 1917.48 1924.82 1935.02 2017.09
2049.19 2076.38 2083.20 2154.11 2201.56
2207.36 2228.24 2298.84 2323.01 2356.99
2366.32 2482.09 3324.91 3340.50 4355.34
4372.43 4466.82 4594.87 4601.17 4611.03
4614.18 4619.11 4634.00 4678.52 5100.55
5480.89

Zero-point correction= 0.274368 (Hartree/Particle)

Thermal correction to Energy= 0.298599
Thermal correction to Enthalpy= 0.299543
Thermal correction to Gibbs Free Energy= 0.214098
Sum of electronic and zero-point Energies= -1382.728063
Sum of electronic and thermal Energies= -1382.703832
Sum of electronic and thermal Enthalpies= -1382.702888
Sum of electronic and thermal Free Energies= -1382.788333

E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 187.373 89.482 179.834
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 43.659
Rotational 0.889 2.981 36.791
Vibrational 185.596 83.520 99.385
Vibration 1 0.592 1.987 10.808
Vibration 2 0.593 1.986 7.303
Vibration 3 0.593 1.984 6.040
Vibration 4 0.593 1.984 5.980
Vibration 5 0.594 1.981 5.315
Vibration 6 0.596 1.977 4.729
Vibration 7 0.597 1.973 4.397
Vibration 8 0.601 1.960 3.797
Vibration 9 0.605 1.945 3.358
Vibration 10 0.606 1.941 3.275
Vibration 11 0.609 1.931 3.080
Vibration 12 0.614 1.918 2.862
Vibration 13 0.616 1.908 2.739
Vibration 14 0.618 1.903 2.671
Vibration 15 0.625 1.880 2.440
Vibration 16 0.635 1.849 2.198
Vibration 17 0.655 1.787 1.837
Vibration 18 0.662 1.765 1.741
Vibration 19 0.667 1.749 1.673
Vibration 20 0.675 1.727 1.590
Vibration 21 0.680 1.710 1.531
Vibration 22 0.683 1.703 1.508
Vibration 23 0.709 1.627 1.289
Vibration 24 0.732 1.562 1.137
Vibration 25 0.757 1.494 1.005
Vibration 26 0.779 1.437 0.908
Vibration 27 0.781 1.430 0.897
Vibration 28 0.801 1.381 0.824
Vibration 29 0.810 1.357 0.790
Vibration 30 0.835 1.298 0.715
Vibration 31 0.846 1.272 0.683
Vibration 32 0.859 1.242 0.649
Vibration 33 0.867 1.223 0.629
Vibration 34 0.889 1.176 0.579
Vibration 35 0.909 1.131 0.536
Vibration 36 0.923 1.102 0.509
Vibration 37 0.928 1.093 0.501
Vibration 38 0.932 1.084 0.494
Vibration 39 0.971 1.006 0.429
Q Log10(Q) Ln(Q)
Total Bot 0.332718D-98 -98.477924 -226.753799
Total V=0 0.527773D+28 27.722447 63.833294
Vib (Bot) 0.475828-114 -114.322550 -263.237400
Vib (Bot) 1 0.846585D+02 1.927670 4.438625
Vib (Bot) 2 0.145036D+02 1.161477 2.674400
Vib (Bot) 3 0.767587D+01 0.885127 2.038081
Vib (Bot) 4 0.744693D+01 0.871977 2.007802
Vib (Bot) 5 0.531977D+01 0.725893 1.671430
Vib (Bot) 6 0.395199D+01 0.596816 1.374220
Vib (Bot) 7 0.333695D+01 0.523350 1.205058
Vib (Bot) 8 0.245199D+01 0.389519 0.896902
Vib (Bot) 9 0.195162D+01 0.290396 0.668662
Vib (Bot) 10 0.186828D+01 0.271442 0.625019
Vib (Bot) 11 0.168458D+01 0.226491 0.521515
Vib (Bot) 12 0.149845D+01 0.175643 0.404432
Vib (Bot) 13 0.140192D+01 0.146723 0.337841
Vib (Bot) 14 0.135060D+01 0.130528 0.300552
Vib (Bot) 15 0.118817D+01 0.074877 0.172411
Vib (Bot) 16 0.103532D+01 0.015076 0.034713
Vib (Bot) 17 0.834679D+00 -0.078481 -0.180708
Vib (Bot) 18 0.785738D+00 -0.104722 -0.241132
Vib (Bot) 19 0.752607D+00 -0.123432 -0.284213
Vib (Bot) 20 0.712627D+00 -0.147138 -0.338797
Vib (Bot) 21 0.685290D+00 -0.164126 -0.377913
Vib (Bot) 22 0.674926D+00 -0.170744 -0.393152
Vib (Bot) 23 0.578648D+00 -0.237586 -0.547061
Vib (Bot) 24 0.515146D+00 -0.288070 -0.663305
Vib (Bot) 25 0.462137D+00 -0.335229 -0.771894
Vib (Bot) 26 0.424230D+00 -0.372399 -0.857481
Vib (Bot) 27 0.420083D+00 -0.376665 -0.867304
Vib (Bot) 28 0.391900D+00 -0.406824 -0.936747
Vib (Bot) 29 0.378984D+00 -0.421379 -0.970261
Vib (Bot) 30 0.350116D+00 -0.455788 -1.049492
Vib (Bot) 31 0.338293D+00 -0.470707 -1.083843
Vib (Bot) 32 0.325336D+00 -0.487667 -1.122896
Vib (Bot) 33 0.317579D+00 -0.498148 -1.147028
Vib (Bot) 34 0.298688D+00 -0.524782 -1.208355
Vib (Bot) 35 0.282328D+00 -0.549246 -1.264686
Vib (Bot) 36 0.271921D+00 -0.565558 -1.302245
Vib (Bot) 37 0.268781D+00 -0.570601 -1.313857
Vib (Bot) 38 0.266034D+00 -0.575062 -1.324129
Vib (Bot) 39 0.240821D+00 -0.618306 -1.423701
Vib (V=0) 0.754781D+12 11.877821 27.349693
Vib (V=0) 1 0.851599D+02 1.930235 4.444531
Vib (V=0) 2 0.150123D+02 1.176446 2.708867
Vib (V=0) 3 0.819213D+01 0.913397 2.103174
Vib (V=0) 4 0.796370D+01 0.901115 2.074894
Vib (V=0) 5 0.584321D+01 0.766652 1.765281
Vib (V=0) 6 0.448350D+01 0.651617 1.500403
Vib (V=0) 7 0.387420D+01 0.588182 1.354340
Vib (V=0) 8 0.300245D+01 0.477476 1.099430
Vib (V=0) 9 0.251466D+01 0.400479 0.922136
Vib (V=0) 10 0.243403D+01 0.386326 0.889549
Vib (V=0) 11 0.225722D+01 0.353573 0.814132
Vib (V=0) 12 0.207967D+01 0.317994 0.732209
Vib (V=0) 13 0.198841D+01 0.298507 0.687337
Vib (V=0) 14 0.194019D+01 0.287843 0.662783
Vib (V=0) 15 0.178908D+01 0.252631 0.581704
Vib (V=0) 16 0.164974D+01 0.217414 0.500615
Vib (V=0) 17 0.147298D+01 0.168197 0.387287
Vib (V=0) 18 0.143133D+01 0.155741 0.358607
Vib (V=0) 19 0.140356D+01 0.147230 0.339010
Vib (V=0) 20 0.137054D+01 0.136891 0.315204
Vib (V=0) 21 0.134831D+01 0.129788 0.298849
Vib (V=0) 22 0.133996D+01 0.127090 0.292636
Vib (V=0) 23 0.126474D+01 0.102003 0.234870
Vib (V=0) 24 0.121790D+01 0.085610 0.197125
Vib (V=0) 25 0.118086D+01 0.072199 0.166243
Vib (V=0) 26 0.115572D+01 0.062853 0.144725
Vib (V=0) 27 0.115305D+01 0.061847 0.142407
Vib (V=0) 28 0.113528D+01 0.055105 0.126883
Vib (V=0) 29 0.112740D+01 0.052077 0.119913
Vib (V=0) 30 0.111039D+01 0.045477 0.104715
Vib (V=0) 31 0.110369D+01 0.042847 0.098659
Vib (V=0) 32 0.109653D+01 0.040019 0.092147
Vib (V=0) 33 0.109233D+01 0.038354 0.088314
Vib (V=0) 34 0.108242D+01 0.034396 0.079201
Vib (V=0) 35 0.107420D+01 0.031086 0.071579
Vib (V=0) 36 0.106916D+01 0.029042 0.066871
Vib (V=0) 37 0.106766D+01 0.028435 0.065474
Vib (V=0) 38 0.106637D+01 0.027908 0.064260
Vib (V=0) 39 0.105497D+01 0.023241 0.053515
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.285526D+09 8.455646 19.469845
Rotational 0.244895D+08 7.388980 17.013755
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000002762 -0.000001388 -0.000000626
2 6 -0.000010400 -0.000001095 -0.000005724
3 6 0.000024324 0.000001200 0.000003218
4 6 -0.000004909 -0.000000664 0.000000710
5 6 -0.000000063 -0.000001456 0.000001027
6 6 -0.000005447 0.000002387 -0.000000576
7 6 0.000016281 0.000011176 0.000006744
8 6 0.000016027 -0.000002535 0.000004169
9 7 -0.000009044 0.000004951 -0.000002223
10 9 -0.000005898 -0.000000963 -0.000000544
11 9 -0.000003945 0.000002031 -0.000013356
12 9 -0.000001383 0.000000201 -0.000004669
13 7 -0.000039171 -0.000006035 -0.000002905
14 6 0.000018384 0.000011675 0.000005250
15 6 0.000003331 -0.000017529 -0.000007779
16 8 -0.000003193 -0.000003221 -0.000000201
17 6 -0.000011183 0.000005788 0.000003416
18 1 -0.000000204 -0.000002840 0.000000654
19 8 0.000015475 -0.000004332 -0.000002600
20 6 -0.000010642 -0.000002738 0.000005985
21 6 0.000001902 0.000000085 -0.000002944
22 6 -0.000000415 -0.000000895 0.000000128
23 6 0.000004109 -0.000000091 0.000000158
24 6 -0.000000097 0.000000653 0.000002410
25 6 -0.000000379 0.000000554 0.000001191
26 6 -0.000013247 0.000000436 0.000007947
27 7 0.000009005 0.000001468 -0.000002444
28 1 -0.000000146 0.000001071 -0.000002328
29 1 -0.000003151 -0.000000812 0.000001282
30 1 0.000001354 -0.000000143 0.000002916
31 1 0.000005457 0.000000821 -0.000002741
32 8 0.000004233 0.000010262 -0.000001892
33 1 0.000000140 -0.000001406 0.000001452
34 1 0.000000311 -0.000000186 0.000000931
35 1 -0.000000125 -0.000001568 -0.000002139
36 1 -0.000001254 -0.000000651 -0.000001050
37 1 0.000001340 0.000000227 0.000002705
38 1 0.000000296 0.000001072 0.000003603
39 1 -0.000000434 -0.000005509 0.000000846
-------------------------------------------------------------------
Cartesian Forces: Max 0.000039171 RMS 0.000006928
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000017372 RMS 0.000003189
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 --- -0.00040 0.00102 0.00139 0.00290 0.00357
Eigenvalues --- 0.00470 0.00839 0.01256 0.01306 0.01554
Eigenvalues --- 0.01647 0.01675 0.01775 0.01832 0.01898
Eigenvalues --- 0.02055 0.02135 0.02229 0.02239 0.02421
Eigenvalues --- 0.02555 0.02580 0.02655 0.02785 0.02833
Eigenvalues --- 0.02865 0.03244 0.03705 0.04643 0.04859
Eigenvalues --- 0.05423 0.06404 0.06850 0.06941 0.08494
Eigenvalues --- 0.08636 0.09416 0.09707 0.10900 0.11118
Eigenvalues --- 0.11258 0.11488 0.11815 0.12095 0.12298
Eigenvalues --- 0.12418 0.12575 0.12585 0.13160 0.15149
Eigenvalues --- 0.15789 0.16914 0.17214 0.17474 0.17960
Eigenvalues --- 0.18911 0.19051 0.19107 0.19205 0.19850
Eigenvalues --- 0.20589 0.21129 0.21272 0.22521 0.22694
Eigenvalues --- 0.23075 0.23256 0.23767 0.26058 0.26659
Eigenvalues --- 0.28599 0.29774 0.31912 0.32296 0.32318
Eigenvalues --- 0.32700 0.33138 0.33376 0.33741 0.34282
Eigenvalues --- 0.34593 0.35498 0.35662 0.35979 0.36159
Eigenvalues --- 0.36168 0.36261 0.36383 0.36680 0.36768
Eigenvalues --- 0.37486 0.39299 0.39310 0.41576 0.41752
Eigenvalues --- 0.42570 0.43732 0.44835 0.45262 0.45564
Eigenvalues --- 0.45899 0.46546 0.49336 0.50351 0.51093
Eigenvalues --- 0.52145 0.52248 0.53713 0.78752 1.20534
Eigenvalues --- 1.21586
Eigenvalue 1 is -3.97D-04 should be greater than 0.000000 Eigenvector:
D25 D23 D54 D39 D56
1 -0.31365 -0.31041 -0.28902 -0.27919 -0.27341
D40 D55 D41 D42 D43
1 -0.27171 -0.26646 -0.26097 -0.24008 -0.23260
Angle between quadratic step and forces= 81.01 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00172268 RMS(Int)= 0.00000043
Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000001
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61277 -0.00001 0.00000 -0.00002 -0.00002 2.61275
R2 2.66733 0.00000 0.00000 0.00000 0.00000 2.66733
R3 2.85272 -0.00001 0.00000 -0.00003 -0.00003 2.85269
R4 2.65708 0.00000 0.00000 0.00002 0.00002 2.65710
R5 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450
R6 2.64690 0.00000 0.00000 0.00000 0.00000 2.64690
R7 2.64095 -0.00001 0.00000 -0.00006 -0.00006 2.64089
R8 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263
R9 2.03744 0.00000 0.00000 -0.00001 -0.00001 2.03744
R10 2.64534 0.00000 0.00000 -0.00001 -0.00001 2.64533
R11 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534
R12 2.69772 -0.00001 0.00000 -0.00002 -0.00002 2.69770
R13 2.56165 0.00001 0.00000 0.00001 0.00001 2.56166
R14 2.56103 0.00001 0.00000 0.00005 0.00005 2.56108
R15 2.54495 0.00000 0.00000 -0.00001 -0.00001 2.54494
R16 2.18467 0.00001 0.00000 0.00001 0.00001 2.18468
R17 2.58120 0.00002 0.00000 0.00006 0.00006 2.58126
R18 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740
R19 2.89738 0.00001 0.00000 0.00002 0.00002 2.89740
R20 2.30876 0.00000 0.00000 -0.00001 -0.00001 2.30874
R21 2.88425 -0.00001 0.00000 -0.00002 -0.00002 2.88423
R22 2.07253 0.00000 0.00000 0.00000 0.00000 2.07253
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D77 0.00114 0.00000 0.00000 0.00001 0.00001 0.00115
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D79 3.14124 0.00000 0.00000 -0.00002 -0.00002 3.14122
D80 3.13692 0.00000 0.00000 -0.00002 -0.00002 3.13690
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D83 3.13958 0.00000 0.00000 -0.00002 -0.00002 3.13956
D84 3.13888 0.00000 0.00000 -0.00001 -0.00001 3.13886
D85 -0.00281 0.00000 0.00000 -0.00002 -0.00002 -0.00283
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.007087 0.001800 NO
RMS Displacement 0.001723 0.001200 NO
Predicted change in Energy=-1.294784D-08
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

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KEEP CLOSE TO NATURES HEART, YOURSELF;

AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND
CLIMB A MOUNTAIN OR SPEND A WEEK IN THE
WOODS. WASH YOUR SPIRIT CLEAN...
-- JOHN MUIR
Job cpu time: 1 days 0 hours 45 minutes 3.0 seconds.
 File lengths (MBytes): RWF= 4316 Int= 0 D2E= 0 Chk= 50 Scr=
1
Normal termination of Gaussian 09 at Tue Jul 20 18:50:51 2021.