Log. File1ENDO
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74536/Gau-18934.inp -scrdir=/home/scan-user-1/run/74536/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 18935.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
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 C.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, 2010.
******************************************
Gaussian 09: EM64L-G09RevC.01 23-Sep-2011
13-Mar-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.4021523.cx1b/rwf
---------------------------------------------------
# opt=(ts,modredundant) freq ram1 geom=connectivity
---------------------------------------------------
1/5=1,14=-1,18=120,26=1,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=2,16=1,25=1,41=700000,71=1,116=1/1,2,3;
4/35=1/1;
5/5=2,35=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/5=1,14=-1,18=20/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3;
4/5=5,16=3,35=1/1;
5/5=2,35=1,38=5/2;
7//1,2,3,16;
1/5=1,14=-1,18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
------
ENDO 1
------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C 2.40166 0.76152 -0.5159
C 1.30336 1.35726 0.29685
C 1.30352 -1.35723 0.297
C 2.40172 -0.76146 -0.51584
H 2.35243 1.14437 -1.56987
H 3.37622 1.12967 -0.08832
H 2.35247 -1.14439 -1.56979
H 3.37634 -1.12949 -0.08829
C -0.27732 0.70424 -1.02612
H 0.14212 1.34894 -1.80263
C -0.2773 -0.70422 -1.02616
H 0.14226 -1.34889 -1.80261
H 1.15342 -2.44425 0.19178
H 1.15327 2.44428 0.19162
C 0.84621 -0.69857 1.43612
H 0.34919 -1.25432 2.24575
C 0.84614 0.69866 1.43606
H 0.34908 1.25445 2.24564
C -1.46695 -1.13966 -0.24328
C -1.46701 1.13959 -0.24323
O -1.94942 -2.21963 0.05783
O -1.94953 2.21954 0.0579
O -2.15492 -0.00006 0.21847
The following ModRedundant input section has been read:
B 3 11 D
B 2 9 D
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4905 estimate D2E/DX2 !
! R2 R(1,4) 1.523 estimate D2E/DX2 !
! R3 R(1,5) 1.1224 estimate D2E/DX2 !
! R4 R(1,6) 1.1261 estimate D2E/DX2 !
! R5 R(1,9) 2.7277 estimate D2E/DX2 !
! R6 R(1,10) 2.6658 estimate D2E/DX2 !
! R7 R(2,9) 2.1622 calc D2E/DXDY, step= 0.0026 !
! R8 R(2,10) 2.3992 estimate D2E/DX2 !
! R9 R(2,14) 1.1024 estimate D2E/DX2 !
! R10 R(2,17) 1.393 estimate D2E/DX2 !
! R11 R(3,4) 1.4905 estimate D2E/DX2 !
! R12 R(3,11) 2.1624 calc D2E/DXDY, step= 0.0026 !
! R13 R(3,12) 2.3994 estimate D2E/DX2 !
! R14 R(3,13) 1.1024 estimate D2E/DX2 !
! R15 R(3,15) 1.393 estimate D2E/DX2 !
! R16 R(4,7) 1.1224 estimate D2E/DX2 !
! R17 R(4,8) 1.1261 estimate D2E/DX2 !
! R18 R(4,11) 2.7278 estimate D2E/DX2 !
! R19 R(4,12) 2.6657 estimate D2E/DX2 !
! R20 R(5,9) 2.7212 estimate D2E/DX2 !
! R21 R(7,11) 2.7212 estimate D2E/DX2 !
! R22 R(9,10) 1.0929 estimate D2E/DX2 !
! R23 R(9,11) 1.4085 estimate D2E/DX2 !
! R24 R(9,14) 2.5607 estimate D2E/DX2 !
! R25 R(9,17) 2.7064 estimate D2E/DX2 !
! R26 R(9,20) 1.4892 estimate D2E/DX2 !
! R27 R(11,12) 1.0929 estimate D2E/DX2 !
! R28 R(11,13) 2.5609 estimate D2E/DX2 !
! R29 R(11,15) 2.7065 estimate D2E/DX2 !
! R30 R(11,19) 1.4892 estimate D2E/DX2 !
! R31 R(15,16) 1.1006 estimate D2E/DX2 !
! R32 R(15,17) 1.3972 estimate D2E/DX2 !
! R33 R(17,18) 1.1006 estimate D2E/DX2 !
! R34 R(19,21) 1.2206 estimate D2E/DX2 !
! R35 R(19,23) 1.409 estimate D2E/DX2 !
! R36 R(20,22) 1.2206 estimate D2E/DX2 !
! R37 R(20,23) 1.409 estimate D2E/DX2 !
! A1 A(2,1,4) 113.5589 estimate D2E/DX2 !
! A2 A(2,1,5) 110.0824 estimate D2E/DX2 !
! A3 A(2,1,6) 107.4566 estimate D2E/DX2 !
! A4 A(4,1,5) 109.9453 estimate D2E/DX2 !
! A5 A(4,1,6) 109.0789 estimate D2E/DX2 !
! A6 A(4,1,9) 88.7995 estimate D2E/DX2 !
! A7 A(4,1,10) 102.7329 estimate D2E/DX2 !
! A8 A(5,1,6) 106.4382 estimate D2E/DX2 !
! A9 A(5,1,10) 55.5571 estimate D2E/DX2 !
! A10 A(6,1,9) 158.1008 estimate D2E/DX2 !
! A11 A(6,1,10) 147.6487 estimate D2E/DX2 !
! A12 A(1,2,14) 116.2561 estimate D2E/DX2 !
! A13 A(1,2,17) 119.9202 estimate D2E/DX2 !
! A14 A(10,2,14) 81.604 estimate D2E/DX2 !
! A15 A(10,2,17) 123.718 estimate D2E/DX2 !
! A16 A(14,2,17) 119.9718 estimate D2E/DX2 !
! A17 A(4,3,13) 116.2574 estimate D2E/DX2 !
! A18 A(4,3,15) 119.9221 estimate D2E/DX2 !
! A19 A(12,3,13) 81.6045 estimate D2E/DX2 !
! A20 A(12,3,15) 123.713 estimate D2E/DX2 !
! A21 A(13,3,15) 119.9731 estimate D2E/DX2 !
! A22 A(1,4,3) 113.5589 estimate D2E/DX2 !
! A23 A(1,4,7) 109.9454 estimate D2E/DX2 !
! A24 A(1,4,8) 109.0788 estimate D2E/DX2 !
! A25 A(1,4,11) 88.7951 estimate D2E/DX2 !
! A26 A(1,4,12) 102.7277 estimate D2E/DX2 !
! A27 A(3,4,7) 110.0826 estimate D2E/DX2 !
! A28 A(3,4,8) 107.4566 estimate D2E/DX2 !
! A29 A(7,4,8) 106.4379 estimate D2E/DX2 !
! A30 A(7,4,12) 55.5544 estimate D2E/DX2 !
! A31 A(8,4,11) 158.1071 estimate D2E/DX2 !
! A32 A(8,4,12) 147.6531 estimate D2E/DX2 !
! A33 A(1,9,11) 91.2029 estimate D2E/DX2 !
! A34 A(1,9,14) 49.3147 estimate D2E/DX2 !
! A35 A(1,9,17) 54.7024 estimate D2E/DX2 !
! A36 A(1,9,20) 132.8521 estimate D2E/DX2 !
! A37 A(2,9,5) 50.724 estimate D2E/DX2 !
! A38 A(2,9,11) 107.5789 estimate D2E/DX2 !
! A39 A(2,9,20) 100.0237 estimate D2E/DX2 !
! A40 A(5,9,10) 52.5376 estimate D2E/DX2 !
! A41 A(5,9,11) 99.3071 estimate D2E/DX2 !
! A42 A(5,9,14) 56.3049 estimate D2E/DX2 !
! A43 A(5,9,17) 77.3474 estimate D2E/DX2 !
! A44 A(5,9,20) 146.0758 estimate D2E/DX2 !
! A45 A(10,9,11) 126.1463 estimate D2E/DX2 !
! A46 A(10,9,14) 73.8975 estimate D2E/DX2 !
! A47 A(10,9,17) 119.2276 estimate D2E/DX2 !
! A48 A(10,9,20) 120.5068 estimate D2E/DX2 !
! A49 A(11,9,14) 132.8063 estimate D2E/DX2 !
! A50 A(11,9,17) 89.8828 estimate D2E/DX2 !
! A51 A(11,9,20) 106.9987 estimate D2E/DX2 !
! A52 A(14,9,17) 48.4595 estimate D2E/DX2 !
! A53 A(14,9,20) 89.8658 estimate D2E/DX2 !
! A54 A(17,9,20) 81.602 estimate D2E/DX2 !
! A55 A(3,11,7) 50.7225 estimate D2E/DX2 !
! A56 A(3,11,9) 107.5758 estimate D2E/DX2 !
! A57 A(3,11,19) 100.0216 estimate D2E/DX2 !
! A58 A(4,11,9) 91.2025 estimate D2E/DX2 !
! A59 A(4,11,13) 49.3127 estimate D2E/DX2 !
! A60 A(4,11,15) 54.7006 estimate D2E/DX2 !
! A61 A(4,11,19) 132.8495 estimate D2E/DX2 !
! A62 A(7,11,9) 99.3094 estimate D2E/DX2 !
! A63 A(7,11,12) 52.5318 estimate D2E/DX2 !
! A64 A(7,11,13) 56.3025 estimate D2E/DX2 !
! A65 A(7,11,15) 77.345 estimate D2E/DX2 !
! A66 A(7,11,19) 146.0706 estimate D2E/DX2 !
! A67 A(9,11,12) 126.1481 estimate D2E/DX2 !
! A68 A(9,11,13) 132.8016 estimate D2E/DX2 !
! A69 A(9,11,15) 89.8794 estimate D2E/DX2 !
! A70 A(9,11,19) 107.0 estimate D2E/DX2 !
! A71 A(12,11,13) 73.896 estimate D2E/DX2 !
! A72 A(12,11,15) 119.2222 estimate D2E/DX2 !
! A73 A(12,11,19) 120.5084 estimate D2E/DX2 !
! A74 A(13,11,15) 48.457 estimate D2E/DX2 !
! A75 A(13,11,19) 89.8632 estimate D2E/DX2 !
! A76 A(15,11,19) 81.6024 estimate D2E/DX2 !
! A77 A(3,15,16) 120.7321 estimate D2E/DX2 !
! A78 A(3,15,17) 118.2161 estimate D2E/DX2 !
! A79 A(11,15,16) 118.7325 estimate D2E/DX2 !
! A80 A(11,15,17) 90.116 estimate D2E/DX2 !
! A81 A(16,15,17) 120.3279 estimate D2E/DX2 !
! A82 A(2,17,15) 118.2159 estimate D2E/DX2 !
! A83 A(2,17,18) 120.7317 estimate D2E/DX2 !
! A84 A(9,17,15) 90.1217 estimate D2E/DX2 !
! A85 A(9,17,18) 118.73 estimate D2E/DX2 !
! A86 A(15,17,18) 120.3284 estimate D2E/DX2 !
! A87 A(11,19,21) 134.7625 estimate D2E/DX2 !
! A88 A(11,19,23) 109.0169 estimate D2E/DX2 !
! A89 A(21,19,23) 116.2184 estimate D2E/DX2 !
! A90 A(9,20,22) 134.7616 estimate D2E/DX2 !
! A91 A(9,20,23) 109.0169 estimate D2E/DX2 !
! A92 A(22,20,23) 116.2192 estimate D2E/DX2 !
! A93 A(19,23,20) 107.9647 estimate D2E/DX2 !
! D1 D(4,1,2,14) -169.8737 estimate D2E/DX2 !
! D2 D(4,1,2,17) 32.2177 estimate D2E/DX2 !
! D3 D(5,1,2,14) -46.1186 estimate D2E/DX2 !
! D4 D(5,1,2,17) 155.9729 estimate D2E/DX2 !
! D5 D(6,1,2,14) 69.4007 estimate D2E/DX2 !
! D6 D(6,1,2,17) -88.5079 estimate D2E/DX2 !
! D7 D(2,1,4,3) -0.0033 estimate D2E/DX2 !
! D8 D(2,1,4,7) 123.827 estimate D2E/DX2 !
! D9 D(2,1,4,8) -119.811 estimate D2E/DX2 !
! D10 D(2,1,4,11) 47.2878 estimate D2E/DX2 !
! D11 D(2,1,4,12) 66.1646 estimate D2E/DX2 !
! D12 D(5,1,4,3) -123.8331 estimate D2E/DX2 !
! D13 D(5,1,4,7) -0.0028 estimate D2E/DX2 !
! D14 D(5,1,4,8) 116.3592 estimate D2E/DX2 !
! D15 D(5,1,4,11) -76.542 estimate D2E/DX2 !
! D16 D(5,1,4,12) -57.6652 estimate D2E/DX2 !
! D17 D(6,1,4,3) 119.8046 estimate D2E/DX2 !
! D18 D(6,1,4,7) -116.3651 estimate D2E/DX2 !
! D19 D(6,1,4,8) -0.0031 estimate D2E/DX2 !
! D20 D(6,1,4,11) 167.0957 estimate D2E/DX2 !
! D21 D(6,1,4,12) -174.0275 estimate D2E/DX2 !
! D22 D(9,1,4,3) -47.2895 estimate D2E/DX2 !
! D23 D(9,1,4,7) 76.5407 estimate D2E/DX2 !
! D24 D(9,1,4,8) -167.0973 estimate D2E/DX2 !
! D25 D(9,1,4,11) 0.0015 estimate D2E/DX2 !
! D26 D(9,1,4,12) 18.8784 estimate D2E/DX2 !
! D27 D(10,1,4,3) -66.1663 estimate D2E/DX2 !
! D28 D(10,1,4,7) 57.6639 estimate D2E/DX2 !
! D29 D(10,1,4,8) 174.0259 estimate D2E/DX2 !
! D30 D(10,1,4,11) -18.8753 estimate D2E/DX2 !
! D31 D(10,1,4,12) 0.0016 estimate D2E/DX2 !
! D32 D(4,1,9,11) -0.0029 estimate D2E/DX2 !
! D33 D(4,1,9,14) 151.4299 estimate D2E/DX2 !
! D34 D(4,1,9,17) 89.0017 estimate D2E/DX2 !
! D35 D(4,1,9,20) 114.7273 estimate D2E/DX2 !
! D36 D(6,1,9,11) -145.5354 estimate D2E/DX2 !
! D37 D(6,1,9,14) 5.8974 estimate D2E/DX2 !
! D38 D(6,1,9,17) -56.5308 estimate D2E/DX2 !
! D39 D(6,1,9,20) -30.8052 estimate D2E/DX2 !
! D40 D(9,2,10,1) -115.2552 estimate D2E/DX2 !
! D41 D(1,2,17,15) -33.6824 estimate D2E/DX2 !
! D42 D(1,2,17,18) 156.0344 estimate D2E/DX2 !
! D43 D(10,2,17,15) 68.7323 estimate D2E/DX2 !
! D44 D(10,2,17,18) -101.551 estimate D2E/DX2 !
! D45 D(14,2,17,15) 169.2317 estimate D2E/DX2 !
! D46 D(14,2,17,18) -1.0515 estimate D2E/DX2 !
! D47 D(13,3,4,1) 169.8669 estimate D2E/DX2 !
! D48 D(13,3,4,7) 46.1113 estimate D2E/DX2 !
! D49 D(13,3,4,8) -69.4077 estimate D2E/DX2 !
! D50 D(15,3,4,1) -32.2122 estimate D2E/DX2 !
! D51 D(15,3,4,7) -155.9678 estimate D2E/DX2 !
! D52 D(15,3,4,8) 88.5132 estimate D2E/DX2 !
! D53 D(4,3,15,16) -156.0376 estimate D2E/DX2 !
! D54 D(4,3,15,17) 33.6785 estimate D2E/DX2 !
! D55 D(12,3,15,16) 101.5587 estimate D2E/DX2 !
! D56 D(12,3,15,17) -68.7252 estimate D2E/DX2 !
! D57 D(13,3,15,16) 1.0611 estimate D2E/DX2 !
! D58 D(13,3,15,17) -169.2228 estimate D2E/DX2 !
! D59 D(1,4,11,9) -0.0029 estimate D2E/DX2 !
! D60 D(1,4,11,13) -151.4299 estimate D2E/DX2 !
! D61 D(1,4,11,15) -89.0035 estimate D2E/DX2 !
! D62 D(1,4,11,19) -114.7335 estimate D2E/DX2 !
! D63 D(8,4,11,9) 145.5326 estimate D2E/DX2 !
! D64 D(8,4,11,13) -5.8943 estimate D2E/DX2 !
! D65 D(8,4,11,15) 56.532 estimate D2E/DX2 !
! D66 D(8,4,11,19) 30.8021 estimate D2E/DX2 !
! D67 D(11,4,12,3) -55.475 estimate D2E/DX2 !
! D68 D(1,9,11,3) 29.1468 estimate D2E/DX2 !
! D69 D(1,9,11,4) 0.0016 estimate D2E/DX2 !
! D70 D(1,9,11,7) -22.4628 estimate D2E/DX2 !
! D71 D(1,9,11,12) -72.3983 estimate D2E/DX2 !
! D72 D(1,9,11,13) 29.6248 estimate D2E/DX2 !
! D73 D(1,9,11,15) 54.6901 estimate D2E/DX2 !
! D74 D(1,9,11,19) 135.8685 estimate D2E/DX2 !
! D75 D(2,9,11,3) 0.0021 estimate D2E/DX2 !
! D76 D(2,9,11,4) -29.143 estimate D2E/DX2 !
! D77 D(2,9,11,7) -51.6075 estimate D2E/DX2 !
! D78 D(2,9,11,12) -101.543 estimate D2E/DX2 !
! D79 D(2,9,11,13) 0.4802 estimate D2E/DX2 !
! D80 D(2,9,11,15) 25.5454 estimate D2E/DX2 !
! D81 D(2,9,11,19) 106.7238 estimate D2E/DX2 !
! D82 D(5,9,11,3) 51.6125 estimate D2E/DX2 !
! D83 D(5,9,11,4) 22.4674 estimate D2E/DX2 !
! D84 D(5,9,11,7) 0.0029 estimate D2E/DX2 !
! D85 D(5,9,11,12) -49.9326 estimate D2E/DX2 !
! D86 D(5,9,11,13) 52.0906 estimate D2E/DX2 !
! D87 D(5,9,11,15) 77.1559 estimate D2E/DX2 !
! D88 D(5,9,11,19) 158.3342 estimate D2E/DX2 !
! D89 D(10,9,11,3) 101.5543 estimate D2E/DX2 !
! D90 D(10,9,11,4) 72.4091 estimate D2E/DX2 !
! D91 D(10,9,11,7) 49.9447 estimate D2E/DX2 !
! D92 D(10,9,11,12) 0.0092 estimate D2E/DX2 !
! D93 D(10,9,11,13) 102.0323 estimate D2E/DX2 !
! D94 D(10,9,11,15) 127.0976 estimate D2E/DX2 !
! D95 D(10,9,11,19) -151.724 estimate D2E/DX2 !
! D96 D(14,9,11,3) -0.4738 estimate D2E/DX2 !
! D97 D(14,9,11,4) -29.6189 estimate D2E/DX2 !
! D98 D(14,9,11,7) -52.0834 estimate D2E/DX2 !
! D99 D(14,9,11,12) -102.0189 estimate D2E/DX2 !
! D100 D(14,9,11,13) 0.0043 estimate D2E/DX2 !
! D101 D(14,9,11,15) 25.0695 estimate D2E/DX2 !
! D102 D(14,9,11,19) 106.2479 estimate D2E/DX2 !
! D103 D(17,9,11,3) -25.5435 estimate D2E/DX2 !
! D104 D(17,9,11,4) -54.6887 estimate D2E/DX2 !
! D105 D(17,9,11,7) -77.1532 estimate D2E/DX2 !
! D106 D(17,9,11,12) -127.0886 estimate D2E/DX2 !
! D107 D(17,9,11,13) -25.0655 estimate D2E/DX2 !
! D108 D(17,9,11,15) -0.0002 estimate D2E/DX2 !
! D109 D(17,9,11,19) 81.1781 estimate D2E/DX2 !
! D110 D(20,9,11,3) -106.7226 estimate D2E/DX2 !
! D111 D(20,9,11,4) -135.8678 estimate D2E/DX2 !
! D112 D(20,9,11,7) -158.3323 estimate D2E/DX2 !
! D113 D(20,9,11,12) 151.7323 estimate D2E/DX2 !
! D114 D(20,9,11,13) -106.2446 estimate D2E/DX2 !
! D115 D(20,9,11,15) -81.1793 estimate D2E/DX2 !
! D116 D(20,9,11,19) -0.001 estimate D2E/DX2 !
! D117 D(1,9,17,15) -91.5564 estimate D2E/DX2 !
! D118 D(1,9,17,18) 143.203 estimate D2E/DX2 !
! D119 D(5,9,17,15) -99.5671 estimate D2E/DX2 !
! D120 D(5,9,17,18) 135.1923 estimate D2E/DX2 !
! D121 D(10,9,17,15) -132.4348 estimate D2E/DX2 !
! D122 D(10,9,17,18) 102.3246 estimate D2E/DX2 !
! D123 D(11,9,17,15) 0.0004 estimate D2E/DX2 !
! D124 D(11,9,17,18) -125.2402 estimate D2E/DX2 !
! D125 D(14,9,17,15) -155.4598 estimate D2E/DX2 !
! D126 D(14,9,17,18) 79.2996 estimate D2E/DX2 !
! D127 D(20,9,17,15) 107.2072 estimate D2E/DX2 !
! D128 D(20,9,17,18) -18.0334 estimate D2E/DX2 !
! D129 D(1,9,20,22) 72.6337 estimate D2E/DX2 !
! D130 D(1,9,20,23) -107.9488 estimate D2E/DX2 !
! D131 D(2,9,20,22) 68.8982 estimate D2E/DX2 !
! D132 D(2,9,20,23) -111.6842 estimate D2E/DX2 !
! D133 D(5,9,20,22) 41.6587 estimate D2E/DX2 !
! D134 D(5,9,20,23) -138.9238 estimate D2E/DX2 !
! D135 D(10,9,20,22) -25.4533 estimate D2E/DX2 !
! D136 D(10,9,20,23) 153.9642 estimate D2E/DX2 !
! D137 D(11,9,20,22) -179.0932 estimate D2E/DX2 !
! D138 D(11,9,20,23) 0.3243 estimate D2E/DX2 !
! D139 D(14,9,20,22) 45.684 estimate D2E/DX2 !
! D140 D(14,9,20,23) -134.8985 estimate D2E/DX2 !
! D141 D(17,9,20,22) 93.6175 estimate D2E/DX2 !
! D142 D(17,9,20,23) -86.9649 estimate D2E/DX2 !
! D143 D(4,11,15,16) -143.2035 estimate D2E/DX2 !
! D144 D(4,11,15,17) 91.5593 estimate D2E/DX2 !
! D145 D(7,11,15,16) -135.1916 estimate D2E/DX2 !
! D146 D(7,11,15,17) 99.5713 estimate D2E/DX2 !
! D147 D(9,11,15,16) 125.2376 estimate D2E/DX2 !
! D148 D(9,11,15,17) 0.0004 estimate D2E/DX2 !
! D149 D(12,11,15,16) -102.3302 estimate D2E/DX2 !
! D150 D(12,11,15,17) 132.4326 estimate D2E/DX2 !
! D151 D(13,11,15,16) -79.3008 estimate D2E/DX2 !
! D152 D(13,11,15,17) 155.462 estimate D2E/DX2 !
! D153 D(19,11,15,16) 18.029 estimate D2E/DX2 !
! D154 D(19,11,15,17) -107.2082 estimate D2E/DX2 !
! D155 D(3,11,19,21) -68.9 estimate D2E/DX2 !
! D156 D(3,11,19,23) 111.6821 estimate D2E/DX2 !
! D157 D(4,11,19,21) -72.6325 estimate D2E/DX2 !
! D158 D(4,11,19,23) 107.9496 estimate D2E/DX2 !
! D159 D(7,11,19,21) -41.6581 estimate D2E/DX2 !
! D160 D(7,11,19,23) 138.924 estimate D2E/DX2 !
! D161 D(9,11,19,21) 179.0951 estimate D2E/DX2 !
! D162 D(9,11,19,23) -0.3227 estimate D2E/DX2 !
! D163 D(12,11,19,21) 25.4457 estimate D2E/DX2 !
! D164 D(12,11,19,23) -153.9721 estimate D2E/DX2 !
! D165 D(13,11,19,21) -45.6879 estimate D2E/DX2 !
! D166 D(13,11,19,23) 134.8943 estimate D2E/DX2 !
! D167 D(15,11,19,21) -93.6193 estimate D2E/DX2 !
! D168 D(15,11,19,23) 86.9628 estimate D2E/DX2 !
! D169 D(3,15,17,2) 0.0017 estimate D2E/DX2 !
! D170 D(3,15,17,9) 46.3982 estimate D2E/DX2 !
! D171 D(3,15,17,18) 170.3255 estimate D2E/DX2 !
! D172 D(11,15,17,2) -46.3968 estimate D2E/DX2 !
! D173 D(11,15,17,9) -0.0002 estimate D2E/DX2 !
! D174 D(11,15,17,18) 123.9271 estimate D2E/DX2 !
! D175 D(16,15,17,2) -170.323 estimate D2E/DX2 !
! D176 D(16,15,17,9) -123.9264 estimate D2E/DX2 !
! D177 D(16,15,17,18) 0.0009 estimate D2E/DX2 !
! D178 D(11,19,23,20) 0.5259 estimate D2E/DX2 !
! D179 D(21,19,23,20) -179.0134 estimate D2E/DX2 !
! D180 D(9,20,23,19) -0.5265 estimate D2E/DX2 !
! D181 D(22,20,23,19) 179.0125 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 138 maximum allowed number of steps= 138.
Search for a saddle point of order 1.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.401657 0.761518 -0.515895
2 6 0 1.303360 1.357259 0.296853
3 6 0 1.303522 -1.357228 0.297003
4 6 0 2.401718 -0.761456 -0.515843
5 1 0 2.352432 1.144369 -1.569874
6 1 0 3.376224 1.129665 -0.088317
7 1 0 2.352472 -1.144386 -1.569792
8 1 0 3.376340 -1.129494 -0.088292
9 6 0 -0.277315 0.704243 -1.026124
10 1 0 0.142119 1.348935 -1.802634
11 6 0 -0.277302 -0.704222 -1.026157
12 1 0 0.142256 -1.348893 -1.802607
13 1 0 1.153422 -2.444246 0.191776
14 1 0 1.153270 2.444281 0.191616
15 6 0 0.846208 -0.698573 1.436119
16 1 0 0.349190 -1.254323 2.245753
17 6 0 0.846139 0.698662 1.436055
18 1 0 0.349082 1.254445 2.245641
19 6 0 -1.466949 -1.139656 -0.243275
20 6 0 -1.467008 1.139592 -0.243225
21 8 0 -1.949424 -2.219627 0.057832
22 8 0 -1.949531 2.219535 0.057904
23 8 0 -2.154919 -0.000055 0.218470
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.490545 0.000000
3 C 2.521069 2.714487 0.000000
4 C 1.522974 2.521075 1.490536 0.000000
5 H 1.122439 2.151870 3.292936 2.178435 0.000000
6 H 1.126115 2.120594 3.260246 2.169972 1.800938
7 H 2.178437 3.292906 2.151865 1.122439 2.288755
8 H 2.169972 3.260295 2.120587 1.126117 2.900677
9 C 2.727729 2.162228 2.915368 3.096107 2.721203
10 H 2.665758 2.399249 3.616718 3.348935 2.231929
11 C 3.096059 2.915228 2.162446 2.727791 3.260125
12 H 3.348784 3.616511 2.399369 2.665710 3.339970
13 H 3.512237 3.805912 1.102366 2.211504 4.173631
14 H 2.211500 1.102370 3.805937 3.512246 2.496119
15 C 2.891651 2.394444 1.393035 2.496742 3.834207
16 H 3.987848 3.395440 2.172318 3.475946 4.932110
17 C 2.496737 1.393048 2.394436 2.891656 3.391634
18 H 3.475935 2.172324 3.395435 3.987852 4.310880
19 C 4.319131 3.768413 2.831033 3.896654 4.643738
20 C 3.896647 2.830901 3.768527 4.319183 4.043284
21 O 5.305497 4.840645 3.373810 4.624695 5.698409
22 O 4.624705 3.373710 4.840739 5.305550 4.723614
23 O 4.677785 3.715930 3.716033 4.677808 4.982378
6 7 8 9 10
6 H 0.000000
7 H 2.900714 0.000000
8 H 2.259159 1.800936 0.000000
9 C 3.795894 3.260182 4.194200 0.000000
10 H 3.666933 3.340139 4.420607 1.092941 0.000000
11 C 4.194155 2.721212 3.795991 1.408465 2.234790
12 H 4.420474 2.231833 3.666921 2.234800 2.697828
13 H 4.218073 2.496093 2.597764 3.666507 4.403252
14 H 2.597711 4.173628 4.218087 2.560702 2.489828
15 C 3.473808 3.391619 2.985145 3.048416 3.895838
16 H 4.504910 4.310871 3.824524 3.864410 4.817600
17 C 2.985097 3.834186 3.473860 2.706382 3.377515
18 H 3.824463 4.932088 4.504964 3.376321 4.054663
19 C 5.350715 4.043222 4.845779 2.329817 3.348699
20 C 4.845719 4.643788 5.350773 1.489238 2.250527
21 O 6.292984 4.723517 5.438153 3.538351 4.535474
22 O 5.438094 5.698472 6.293033 2.503504 2.931646
23 O 5.653665 4.982364 5.653721 2.360179 3.343803
11 12 13 14 15
11 C 0.000000
12 H 1.092934 0.000000
13 H 2.560862 2.489943 0.000000
14 H 3.666412 4.403095 4.888527 0.000000
15 C 2.706494 3.377545 2.165674 3.394202 0.000000
16 H 3.376462 4.054748 2.506298 4.306471 1.100633
17 C 3.048392 3.895750 3.394190 2.165674 1.397235
18 H 3.864375 4.817516 4.306465 2.506281 2.171806
19 C 1.489217 2.250519 2.959319 4.460861 2.892337
20 C 2.329814 3.348725 4.460916 2.959249 3.398531
21 O 2.503493 2.931644 3.113848 5.603271 3.468262
22 O 3.538346 4.535499 5.603311 3.113802 4.269776
23 O 2.360168 3.343820 4.113381 4.113346 3.313210
16 17 18 19 20
16 H 0.000000
17 C 2.171801 0.000000
18 H 2.508768 1.100632 0.000000
19 C 3.083305 3.398520 3.901845 0.000000
20 C 3.901848 2.892240 3.083152 2.279248 0.000000
21 O 3.316992 4.269787 4.705190 1.220567 3.407009
22 O 4.705156 3.468159 3.316808 3.407016 1.220567
23 O 3.457402 3.313166 3.457342 1.408972 1.408964
21 22 23
21 O 0.000000
22 O 4.439162 0.000000
23 O 2.234845 2.234848 0.000000
Stoichiometry C10H10O3
Framework group C1[X(C10H10O3)]
Deg. of freedom 63
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 -2.401657 -0.761518 -0.515895
2 6 0 -1.303360 -1.357259 0.296853
3 6 0 -1.303522 1.357228 0.297003
4 6 0 -2.401718 0.761456 -0.515843
5 1 0 -2.352432 -1.144369 -1.569874
6 1 0 -3.376224 -1.129665 -0.088317
7 1 0 -2.352472 1.144386 -1.569792
8 1 0 -3.376340 1.129494 -0.088292
9 6 0 0.277315 -0.704243 -1.026124
10 1 0 -0.142119 -1.348935 -1.802634
11 6 0 0.277302 0.704222 -1.026157
12 1 0 -0.142256 1.348893 -1.802607
13 1 0 -1.153422 2.444246 0.191776
14 1 0 -1.153270 -2.444281 0.191616
15 6 0 -0.846208 0.698573 1.436119
16 1 0 -0.349190 1.254323 2.245753
17 6 0 -0.846139 -0.698662 1.436055
18 1 0 -0.349082 -1.254445 2.245641
19 6 0 1.466949 1.139656 -0.243275
20 6 0 1.467008 -1.139592 -0.243225
21 8 0 1.949424 2.219627 0.057832
22 8 0 1.949531 -2.219535 0.057904
23 8 0 2.154919 0.000055 0.218470
---------------------------------------------------------------------
Rotational constants (GHZ): 1.2577901 0.8580998 0.6509567
Standard basis: VSTO-6G (5D, 7F)
There are 62 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
62 basis functions, 372 primitive gaussians, 62 cartesian basis functions
34 alpha electrons 34 beta electrons
nuclear repulsion energy 468.6222970083 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 62 RedAO= F NBF= 62
NBsUse= 62 1.00D-04 NBFU= 62
Simple Huckel Guess.
Initial guess 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)
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)
The electronic state of the initial guess is 1-A.
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.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=899243.
SCF Done: E(RAM1) = -0.515047988681E-01 A.U. after 16 cycles
Convg = 0.5490D-08 -V/T = 0.9989
**********************************************************************
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)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44115 -1.36646 -1.22986
Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034
Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852
Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162
Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506
Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44567
Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34506
Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850
Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629
Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165
Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540
Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151
Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.140037 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.083428 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 4.083398 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 4.140040 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.909898 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900625
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.909896 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000
9 C 0.000000 0.000000 4.206850 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.826738 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 4.206938 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826735
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 14 15 16 17 18
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.861276 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.861280 0.000000 0.000000 0.000000 0.000000
15 C 0.000000 0.000000 4.150363 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000
17 C 0.000000 0.000000 0.000000 0.000000 4.150339 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847287
19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 20 21 22 23
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000
17 C 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 3.678876 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 3.678887 0.000000 0.000000 0.000000
21 O 0.000000 0.000000 6.265264 0.000000 0.000000
22 O 0.000000 0.000000 0.000000 6.265261 0.000000
23 O 0.000000 0.000000 0.000000 0.000000 6.258674
Mulliken atomic charges:
1
1 C -0.140037
2 C -0.083428
3 C -0.083398
4 C -0.140040
5 H 0.090102
6 H 0.099375
7 H 0.090104
8 H 0.099378
9 C -0.206850
10 H 0.173262
11 C -0.206938
12 H 0.173265
13 H 0.138724
14 H 0.138720
15 C -0.150363
16 H 0.152714
17 C -0.150339
18 H 0.152713
19 C 0.321124
20 C 0.321113
21 O -0.265264
22 O -0.265261
23 O -0.258674
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.049439
2 C 0.055292
3 C 0.055326
4 C 0.049442
9 C -0.033588
11 C -0.033673
15 C 0.002350
17 C 0.002374
19 C 0.321124
20 C 0.321113
21 O -0.265264
22 O -0.265261
23 O -0.258674
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -5.8571 Y= -0.0003 Z= -1.9278 Tot= 6.1662
N-N= 4.686222970083D+02 E-N=-8.394479641243D+02 KE=-4.711707679334D+01
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 -0.000002258 -0.000002088 -0.000003221
2 6 0.000013413 0.000011943 -0.000020856
3 6 0.000002914 -0.000009856 -0.000030171
4 6 0.000000217 0.000002652 -0.000002126
5 1 -0.000000257 -0.000003524 0.000005800
6 1 -0.000000608 -0.000001345 0.000000794
7 1 -0.000000113 0.000003344 0.000005389
8 1 -0.000000829 0.000001370 0.000000601
9 6 0.000002642 0.000042034 -0.000003632
10 1 -0.000000031 -0.000001624 0.000003451
11 6 0.000012125 -0.000042813 0.000001346
12 1 0.000000141 0.000000972 0.000002514
13 1 0.000001326 -0.000000175 0.000000322
14 1 -0.000000602 -0.000000904 -0.000001009
15 6 -0.000010472 0.000009671 0.000017416
16 1 0.000000793 -0.000000578 -0.000000028
17 6 -0.000009024 -0.000008529 0.000015838
18 1 0.000000555 0.000000343 0.000000532
19 6 -0.000005812 0.000007725 0.000003627
20 6 -0.000003735 -0.000008647 0.000000835
21 8 -0.000000526 0.000001011 0.000000370
22 8 -0.000000193 -0.000001724 0.000000558
23 8 0.000000334 0.000000741 0.000001649
-------------------------------------------------------------------
Cartesian Forces: Max 0.000042813 RMS 0.000009934
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020310 RMS 0.000002297 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00009939 RMS(Int)= 0.00024414 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.401600 0.761474 -0.515957
2 6 0 1.302978 1.357104 0.296597
3 6 0 1.303558 -1.357258 0.297017
4 6 0 2.401746 -0.761458 -0.515814
5 1 0 2.352456 1.144347 -1.569887
6 1 0 3.376144 1.129657 -0.088358
7 1 0 2.352556 -1.144403 -1.569769
8 1 0 3.376351 -1.129526 -0.088251
9 6 0 -0.277181 0.704356 -1.026011
10 1 0 0.142231 1.349063 -1.802705
11 6 0 -0.277216 -0.704188 -1.026092
12 1 0 0.142322 -1.348869 -1.802604
13 1 0 1.153518 -2.444270 0.191793
14 1 0 1.152990 2.444308 0.191412
15 6 0 0.846150 -0.698650 1.436123
16 1 0 0.349157 -1.254399 2.245774
17 6 0 0.845949 0.698527 1.435939
18 1 0 0.348861 1.254285 2.245524
19 6 0 -1.466853 -1.139599 -0.243194
20 6 0 -1.466854 1.139710 -0.243096
21 8 0 -1.949357 -2.219557 0.057913
22 8 0 -1.949371 2.219651 0.058049
23 8 0 -2.154772 0.000040 0.218586
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.490634 0.000000
3 C 2.521041 2.714362 0.000000
4 C 1.522931 2.521033 1.490534 0.000000
5 H 1.122397 2.151844 3.292954 2.178438 0.000000
6 H 1.126115 2.120835 3.260195 2.169905 1.800856
7 H 2.178369 3.292791 2.151882 1.122447 2.288750
8 H 2.170012 3.260416 2.120558 1.126117 2.900708
9 C 2.727506 2.161544 2.915372 3.096056 2.721100
10 H 2.665658 2.398847 3.616861 3.348999 2.231862
11 C 3.095878 2.914694 2.162398 2.727728 3.260057
12 H 3.348633 3.616083 2.399365 2.665685 3.339906
13 H 3.512180 3.805754 1.102352 2.211479 4.173624
14 H 2.211635 1.102530 3.806012 3.512334 2.496155
15 C 2.891713 2.394439 1.393035 2.496774 3.834279
16 H 3.987909 3.395440 2.172351 3.475986 4.932185
17 C 2.496780 1.393090 2.394327 2.891609 3.391653
18 H 3.475971 2.172378 3.395332 3.987799 4.310898
19 C 4.318959 3.767873 2.830968 3.896585 4.643667
20 C 3.896467 2.830282 3.768521 4.319130 4.043208
21 O 5.305347 4.840161 3.373750 4.624642 5.698349
22 O 4.624577 3.373228 4.840757 5.305520 4.723576
23 O 4.677591 3.715338 3.715972 4.677721 4.982286
6 7 8 9 10
6 H 0.000000
7 H 2.900631 0.000000
8 H 2.259183 1.800909 0.000000
9 C 3.795637 3.260231 4.194141 0.000000
10 H 3.666786 3.340235 4.420666 1.093073 0.000000
11 C 4.193969 2.721227 3.795921 1.408544 2.234928
12 H 4.420332 2.231850 3.666887 2.234908 2.697932
13 H 4.217998 2.496087 2.597684 3.666578 4.403419
14 H 2.597882 4.173675 4.218274 2.560262 2.489518
15 C 3.473848 3.391658 2.985178 3.048345 3.895977
16 H 4.504946 4.310925 3.824548 3.864401 4.817781
17 C 2.985170 3.834129 3.473884 2.706041 3.377460
18 H 3.824523 4.932034 4.504971 3.375988 4.054607
19 C 5.350525 4.043231 4.845693 2.329870 3.348831
20 C 4.845480 4.643827 5.350705 1.489232 2.250637
21 O 6.292821 4.723533 5.438079 3.538408 4.535603
22 O 5.437889 5.698529 6.292989 2.503502 2.931745
23 O 5.653430 4.982366 5.653617 2.360176 3.343906
11 12 13 14 15
11 C 0.000000
12 H 1.092977 0.000000
13 H 2.560885 2.489989 0.000000
14 H 3.666174 4.402924 4.888578 0.000000
15 C 2.706379 3.377501 2.165645 3.394355 0.000000
16 H 3.376415 4.054759 2.506317 4.306621 1.100633
17 C 3.048066 3.895521 3.394065 2.165842 1.397178
18 H 3.864073 4.817303 4.306343 2.506422 2.171723
19 C 1.489211 2.250555 2.959346 4.460589 2.892149
20 C 2.329867 3.348811 4.460985 2.958777 3.398431
21 O 2.503491 2.931680 3.113881 5.603037 3.468066
22 O 3.538403 4.535586 5.603389 3.113343 4.269720
23 O 2.360164 3.343861 4.113411 4.112964 3.313019
16 17 18 19 20
16 H 0.000000
17 C 2.171763 0.000000
18 H 2.508684 1.100632 0.000000
19 C 3.083186 3.398125 3.901438 0.000000
20 C 3.901810 2.891861 3.082722 2.279309 0.000000
21 O 3.316841 4.269416 4.704788 1.220567 3.407065
22 O 4.705145 3.467883 3.316451 3.407071 1.220567
23 O 3.457277 3.312726 3.456846 1.408989 1.408981
21 22 23
21 O 0.000000
22 O 4.439208 0.000000
23 O 2.234865 2.234868 0.000000
Stoichiometry C10H10O3
Framework group C1[X(C10H10O3)]
Deg. of freedom 63
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 -2.401481 -0.761773 -0.515982
2 6 0 -1.302781 -1.357260 0.296571
3 6 0 -1.303715 1.357102 0.296992
4 6 0 -2.401826 0.761159 -0.515840
5 1 0 -2.352287 -1.144640 -1.569912
6 1 0 -3.375977 -1.130084 -0.088383
7 1 0 -2.352686 1.144110 -1.569795
8 1 0 -3.376479 1.129100 -0.088277
9 6 0 0.277293 -0.704305 -1.026037
10 1 0 -0.142036 -1.349067 -1.802731
11 6 0 0.277144 0.704238 -1.026117
12 1 0 -0.142479 1.348865 -1.802630
13 1 0 -1.153818 2.444134 0.191768
14 1 0 -1.152651 -2.444444 0.191387
15 6 0 -0.846222 0.698554 1.436098
16 1 0 -0.349302 1.254368 2.245748
17 6 0 -0.845838 -0.698623 1.435914
18 1 0 -0.348678 -1.254316 2.245498
19 6 0 1.466724 1.139805 -0.243219
20 6 0 1.467023 -1.139503 -0.243121
21 8 0 1.949087 2.219826 0.057887
22 8 0 1.949681 -2.219382 0.058024
23 8 0 2.154791 0.000256 0.218561
---------------------------------------------------------------------
Rotational constants (GHZ): 1.2578154 0.8581900 0.6510004
Standard basis: VSTO-6G (5D, 7F)
There are 62 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
62 basis functions, 372 primitive gaussians, 62 cartesian basis functions
34 alpha electrons 34 beta electrons
nuclear repulsion energy 468.6297177433 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 62 RedAO= F NBF= 62
NBsUse= 62 1.00D-04 NBFU= 62
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess 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)
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)
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.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=899243.
SCF Done: E(RAM1) = -0.515047873358E-01 A.U. after 11 cycles
Convg = 0.4443D-08 -V/T = 0.9989
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 -0.000028373 0.000031297 0.000048397
2 6 0.000039436 0.000104898 -0.000114646
3 6 -0.000040682 -0.000027529 -0.000135291
4 6 0.000010773 -0.000026370 -0.000010793
5 1 -0.000002280 -0.000002070 -0.000021772
6 1 -0.000015127 0.000006688 0.000013588
7 1 -0.000003968 -0.000001344 0.000008361
8 1 0.000003254 0.000009081 0.000002037
9 6 0.000099793 0.000112489 -0.000014764
10 1 -0.000054537 -0.000056775 0.000043767
11 6 0.000069078 -0.000100360 0.000032447
12 1 -0.000025293 0.000026194 0.000013185
13 1 0.000001637 -0.000013308 -0.000000487
14 1 0.000010581 -0.000103396 0.000014295
15 6 -0.000024610 0.000065861 0.000067212
16 1 0.000007725 -0.000004788 0.000000969
17 6 -0.000030485 -0.000033049 0.000073486
18 1 0.000005412 0.000009770 0.000000542
19 6 -0.000001893 0.000036380 -0.000016376
20 6 -0.000026281 -0.000038828 -0.000010980
21 8 -0.000002611 0.000002269 0.000003686
22 8 0.000000906 -0.000004182 0.000003346
23 8 0.000007547 0.000007073 -0.000000208
-------------------------------------------------------------------
Cartesian Forces: Max 0.000135291 RMS 0.000043952
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077050 RMS 0.000010279 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00009836 RMS(Int)= 0.00024448 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.401685 0.761522 -0.515866
2 6 0 1.303396 1.357287 0.296867
3 6 0 1.303143 -1.357081 0.296744
4 6 0 2.401661 -0.761409 -0.515903
5 1 0 2.352516 1.144388 -1.569851
6 1 0 3.376235 1.129700 -0.088276
7 1 0 2.352496 -1.144361 -1.569805
8 1 0 3.376260 -1.129482 -0.088331
9 6 0 -0.277230 0.704210 -1.026060
10 1 0 0.142186 1.348909 -1.802633
11 6 0 -0.277169 -0.704333 -1.026045
12 1 0 0.142364 -1.349027 -1.802666
13 1 0 1.153144 -2.444277 0.191571
14 1 0 1.153365 2.444304 0.191633
15 6 0 0.846020 -0.698442 1.436003
16 1 0 0.348972 -1.254166 2.245636
17 6 0 0.846083 0.698737 1.436058
18 1 0 0.349051 1.254518 2.245660
19 6 0 -1.466797 -1.139771 -0.243147
20 6 0 -1.466913 1.139537 -0.243146
21 8 0 -1.949266 -2.219740 0.057976
22 8 0 -1.949465 2.219467 0.057983
23 8 0 -2.154773 -0.000147 0.218584
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.490540 0.000000
3 C 2.521033 2.714368 0.000000
4 C 1.522931 2.521042 1.490624 0.000000
5 H 1.122447 2.151886 3.292827 2.178367 0.000000
6 H 1.126115 2.120564 3.260372 2.170012 1.800911
7 H 2.178439 3.292919 2.151835 1.122398 2.288749
8 H 2.169903 3.260240 2.120825 1.126117 2.900593
9 C 2.727667 2.162180 2.914843 3.095925 2.721218
10 H 2.665732 2.399246 3.616295 3.348782 2.231944
11 C 3.096009 2.915229 2.161768 2.727568 3.260174
12 H 3.348851 3.616652 2.398958 2.665610 3.340074
13 H 3.512331 3.805989 1.102522 2.211641 4.173681
14 H 2.211473 1.102356 3.805787 3.512185 2.496111
15 C 2.891605 2.394336 1.393082 2.496782 3.834150
16 H 3.987797 3.395337 2.172375 3.475980 4.932058
17 C 2.496767 1.393046 2.394437 2.891712 3.391671
18 H 3.475972 2.172356 3.395441 3.987907 4.310931
19 C 4.319078 3.768405 2.830420 3.896475 4.643778
20 C 3.896578 2.830837 3.767996 4.319011 4.043292
21 O 5.305468 4.840661 3.373330 4.624568 5.698465
22 O 4.624652 3.373651 4.840265 5.305399 4.723629
23 O 4.677699 3.715870 3.715450 4.677615 4.982381
6 7 8 9 10
6 H 0.000000
7 H 2.900745 0.000000
8 H 2.259182 1.800855 0.000000
9 C 3.795825 3.260112 4.194014 0.000000
10 H 3.666899 3.340071 4.420463 1.092983 0.000000
11 C 4.194097 2.721109 3.795735 1.408543 2.234894
12 H 4.420536 2.231769 3.666774 2.234941 2.697936
13 H 4.218264 2.496131 2.597937 3.666274 4.403084
14 H 2.597630 4.173619 4.218007 2.560724 2.489874
15 C 3.473833 3.391635 2.985214 3.048094 3.895612
16 H 4.504918 4.310888 3.824581 3.864112 4.817390
17 C 2.985128 3.834253 3.473894 2.706268 3.377471
18 H 3.824484 4.932158 4.504994 3.376273 4.054674
19 C 5.350648 4.043147 4.845542 2.329868 3.348783
20 C 4.845633 4.643716 5.350583 1.489232 2.250563
21 O 6.292940 4.723480 5.437949 3.538406 4.535558
22 O 5.438020 5.698412 6.292870 2.503502 2.931683
23 O 5.653562 4.982272 5.653488 2.360175 3.343844
11 12 13 14 15
11 C 0.000000
12 H 1.093059 0.000000
13 H 2.560428 2.489625 0.000000
14 H 3.666482 4.403262 4.888581 0.000000
15 C 2.706154 3.377480 2.165842 3.394079 0.000000
16 H 3.376132 4.054681 2.506440 4.306351 1.100633
17 C 3.048319 3.895881 3.394344 2.165645 1.397179
18 H 3.864364 4.817688 4.306615 2.506300 2.171768
19 C 1.489211 2.250619 2.958852 4.460928 2.891961
20 C 2.329867 3.348855 4.460650 2.959275 3.398142
21 O 2.503491 2.931731 3.113393 5.603346 3.467986
22 O 3.538404 4.535627 5.603083 3.113835 4.269411
23 O 2.360165 3.343915 4.113006 4.113375 3.312776
16 17 18 19 20
16 H 0.000000
17 C 2.171720 0.000000
18 H 2.508684 1.100632 0.000000
19 C 3.082880 3.398419 3.901805 0.000000
20 C 3.901447 2.892054 3.083034 2.279307 0.000000
21 O 3.316638 4.269729 4.705177 1.220567 3.407063
22 O 4.704760 3.467967 3.316660 3.407070 1.220567
23 O 3.456912 3.312977 3.457218 1.408989 1.408981
21 22 23
21 O 0.000000
22 O 4.439207 0.000000
23 O 2.234864 2.234868 0.000000
Stoichiometry C10H10O3
Framework group C1[X(C10H10O3)]
Deg. of freedom 63
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 -2.401763 -0.761227 -0.515891
2 6 0 -1.303551 -1.357133 0.296843
3 6 0 -1.302949 1.357235 0.296720
4 6 0 -2.401543 0.761705 -0.515928
5 1 0 -2.352644 -1.144099 -1.569876
6 1 0 -3.376361 -1.129278 -0.088301
7 1 0 -2.352329 1.144650 -1.569829
8 1 0 -3.376095 1.129903 -0.088355
9 6 0 0.277159 -0.704259 -1.026084
10 1 0 -0.142340 -1.348905 -1.802657
11 6 0 0.277279 0.704284 -1.026070
12 1 0 -0.142171 1.349032 -1.802691
13 1 0 -1.152810 2.444411 0.191547
14 1 0 -1.153661 -2.444169 0.191609
15 6 0 -0.845911 0.698537 1.435978
16 1 0 -0.348791 1.254197 2.245612
17 6 0 -0.846153 -0.698642 1.436033
18 1 0 -0.349193 -1.254487 2.245636
19 6 0 1.466963 1.139568 -0.243172
20 6 0 1.466786 -1.139740 -0.243170
21 8 0 1.949571 2.219474 0.057951
22 8 0 1.949198 -2.219733 0.057958
23 8 0 2.154793 -0.000144 0.218560
---------------------------------------------------------------------
Rotational constants (GHZ): 1.2578154 0.8581894 0.6509999
Standard basis: VSTO-6G (5D, 7F)
There are 62 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
62 basis functions, 372 primitive gaussians, 62 cartesian basis functions
34 alpha electrons 34 beta electrons
nuclear repulsion energy 468.6296732156 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 62 RedAO= F NBF= 62
NBsUse= 62 1.00D-04 NBFU= 62
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess 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)
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)
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.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=899243.
SCF Done: E(RAM1) = -0.515048029762E-01 A.U. after 10 cycles
Convg = 0.3698D-08 -V/T = 0.9989
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 0.000008522 0.000025775 -0.000012105
2 6 -0.000030542 0.000031725 -0.000125574
3 6 0.000027303 -0.000095617 -0.000118308
4 6 -0.000024801 -0.000032501 0.000047514
5 1 -0.000004062 0.000001163 0.000008653
6 1 0.000003524 -0.000009027 0.000002197
7 1 -0.000001824 0.000002141 -0.000021764
8 1 -0.000015136 -0.000006701 0.000013289
9 6 0.000059592 0.000098453 0.000027109
10 1 -0.000025176 -0.000026170 0.000013814
11 6 0.000106587 -0.000111814 -0.000006865
12 1 -0.000052402 0.000054574 0.000039385
13 1 0.000012474 0.000100092 0.000015079
14 1 -0.000000382 0.000011713 -0.000001637
15 6 -0.000030891 0.000032745 0.000071790
16 1 0.000005700 -0.000009953 -0.000000169
17 6 -0.000023374 -0.000066604 0.000066001
18 1 0.000007405 0.000004432 0.000001592
19 6 -0.000028377 0.000037594 -0.000007674
20 6 0.000000196 -0.000036886 -0.000019178
21 8 0.000000513 0.000003303 0.000003124
22 8 -0.000002209 -0.000002892 0.000003842
23 8 0.000007360 -0.000005545 -0.000000113
-------------------------------------------------------------------
Cartesian Forces: Max 0.000125574 RMS 0.000042667
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000073858 RMS 0.000009927
Search for a saddle point.
Step number 1 out of a maximum of 138
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- -0.02739 0.00738 0.00895 0.00932 0.00955
Eigenvalues --- 0.00970 0.01128 0.01711 0.02309 0.02323
Eigenvalues --- 0.02499 0.02661 0.02735 0.02906 0.03061
Eigenvalues --- 0.03491 0.03587 0.03741 0.04074 0.04238
Eigenvalues --- 0.04676 0.05035 0.05439 0.06332 0.06372
Eigenvalues --- 0.06604 0.07171 0.07801 0.08022 0.09109
Eigenvalues --- 0.09259 0.09477 0.09783 0.10710 0.11563
Eigenvalues --- 0.13435 0.13793 0.15681 0.18444 0.20466
Eigenvalues --- 0.22578 0.24531 0.24999 0.25002 0.25562
Eigenvalues --- 0.26469 0.26611 0.27639 0.27763 0.30692
Eigenvalues --- 0.30952 0.30954 0.31510 0.32100 0.32967
Eigenvalues --- 0.33613 0.33613 0.35099 0.38876 0.42927
Eigenvalues --- 0.43096 0.95132 0.95133
Eigenvectors required to have negative eigenvalues:
R7 R12 R24 R28 R8
1 -0.35726 -0.35180 -0.23173 -0.22805 -0.19712
R13 R25 R29 R18 R5
1 -0.19585 -0.15418 -0.15392 -0.15204 -0.15137
RFO step: Lambda0=3.345235318D-09 Lambda= 0.00000000D+00.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.81672 0.00000 0.00000 -0.00002 -0.00002 2.81670
R2 2.87800 0.00000 0.00000 -0.00002 -0.00002 2.87799
R3 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12108
R4 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805
R5 5.15466 0.00000 0.00000 0.00011 0.00011 5.15477
R6 5.03755 0.00000 0.00000 0.00004 0.00004 5.03759
R7 4.08602 0.00000 0.00000 0.00027 0.00027 4.08629
R8 4.53392 0.00000 0.00000 0.00013 0.00013 4.53405
R9 2.08318 0.00000 0.00000 0.00000 0.00000 2.08317
R10 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249
R11 2.81670 0.00000 0.00000 -0.00001 -0.00001 2.81670
R12 4.08643 0.00000 0.00000 -0.00003 -0.00003 4.08640
R13 4.53415 0.00000 0.00000 -0.00007 -0.00007 4.53408
R14 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317
R15 2.63246 0.00002 0.00000 0.00002 0.00002 2.63247
R16 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12108
R17 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805
R18 5.15478 0.00000 0.00000 0.00002 0.00002 5.15480
R19 5.03746 0.00000 0.00000 0.00000 0.00000 5.03747
R20 5.14233 0.00000 0.00000 0.00006 0.00006 5.14239
R21 5.14235 0.00000 0.00000 0.00000 0.00000 5.14235
R22 2.06536 0.00000 0.00000 -0.00001 -0.00001 2.06535
R23 2.66161 0.00002 0.00000 0.00005 0.00005 2.66166
R24 4.83903 0.00000 0.00000 0.00021 0.00021 4.83923
R25 5.11432 0.00000 0.00000 0.00008 0.00008 5.11441
R26 2.81425 0.00000 0.00000 0.00001 0.00001 2.81426
R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06534
R28 4.83933 0.00000 0.00000 -0.00003 -0.00003 4.83930
R29 5.11453 0.00000 0.00000 -0.00003 -0.00003 5.11450
R30 2.81421 0.00000 0.00000 0.00003 0.00003 2.81424
R31 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989
R32 2.64039 0.00000 0.00000 0.00003 0.00003 2.64042
R33 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989
R34 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654
R35 2.66257 0.00000 0.00000 -0.00001 -0.00001 2.66256
R36 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654
R37 2.66256 0.00000 0.00000 0.00000 0.00000 2.66255
A1 1.98198 0.00000 0.00000 0.00002 0.00002 1.98200
A2 1.92130 0.00000 0.00000 0.00001 0.00001 1.92131
A3 1.87547 0.00000 0.00000 -0.00002 -0.00002 1.87545
A4 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91889
A5 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90377
A6 1.54984 0.00000 0.00000 -0.00002 -0.00002 1.54982
A7 1.79303 0.00000 0.00000 -0.00002 -0.00002 1.79301
A8 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771
A9 0.96965 0.00000 0.00000 -0.00001 -0.00001 0.96965
A10 2.75938 0.00000 0.00000 0.00004 0.00004 2.75942
A11 2.57696 0.00000 0.00000 0.00002 0.00002 2.57698
A12 2.02905 0.00000 0.00000 0.00003 0.00003 2.02908
A13 2.09300 0.00000 0.00000 0.00001 0.00001 2.09302
A14 1.42426 0.00000 0.00000 -0.00001 -0.00001 1.42425
A15 2.15929 0.00000 0.00000 -0.00009 -0.00009 2.15920
A16 2.09390 0.00000 0.00000 0.00001 0.00001 2.09391
A17 2.02907 0.00000 0.00000 0.00001 0.00001 2.02908
A18 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09303
A19 1.42427 0.00000 0.00000 -0.00001 -0.00001 1.42426
A20 2.15920 0.00000 0.00000 0.00000 0.00000 2.15920
A21 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392
A22 1.98198 0.00000 0.00000 0.00002 0.00002 1.98199
A23 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890
A24 1.90378 0.00000 0.00000 -0.00003 -0.00003 1.90376
A25 1.54977 0.00000 0.00000 0.00003 0.00003 1.54980
A26 1.79294 0.00000 0.00000 0.00004 0.00004 1.79297
A27 1.92130 0.00000 0.00000 -0.00001 -0.00001 1.92130
A28 1.87547 0.00000 0.00000 0.00001 0.00001 1.87548
A29 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771
A30 0.96961 0.00000 0.00000 0.00000 0.00000 0.96961
A31 2.75949 0.00000 0.00000 -0.00001 -0.00001 2.75948
A32 2.57703 0.00000 0.00000 -0.00001 -0.00001 2.57703
A33 1.59179 0.00000 0.00000 -0.00001 -0.00001 1.59178
A34 0.86070 0.00000 0.00000 -0.00002 -0.00002 0.86068
A35 0.95474 0.00000 0.00000 -0.00002 -0.00002 0.95472
A36 2.31871 0.00000 0.00000 -0.00001 -0.00001 2.31869
A37 0.88530 0.00000 0.00000 -0.00003 -0.00003 0.88527
A38 1.87761 0.00000 0.00000 -0.00001 -0.00001 1.87759
A39 1.74574 0.00000 0.00000 0.00000 0.00000 1.74575
A40 0.91695 0.00000 0.00000 -0.00002 -0.00002 0.91694
A41 1.73324 0.00000 0.00000 -0.00001 -0.00001 1.73322
A42 0.98271 0.00000 0.00000 -0.00002 -0.00002 0.98268
A43 1.34997 0.00000 0.00000 -0.00003 -0.00003 1.34994
A44 2.54950 0.00000 0.00000 0.00000 0.00000 2.54950
A45 2.20167 0.00000 0.00000 0.00003 0.00003 2.20169
A46 1.28975 0.00000 0.00000 -0.00004 -0.00004 1.28971
A47 2.08091 0.00000 0.00000 -0.00006 -0.00006 2.08085
A48 2.10324 0.00000 0.00000 0.00002 0.00002 2.10326
A49 2.31791 0.00000 0.00000 -0.00003 -0.00003 2.31787
A50 1.56875 0.00000 0.00000 0.00000 0.00000 1.56875
A51 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86747
A52 0.84578 0.00000 0.00000 -0.00002 -0.00002 0.84576
A53 1.56845 0.00000 0.00000 0.00002 0.00002 1.56847
A54 1.42422 0.00000 0.00000 -0.00001 -0.00001 1.42422
A55 0.88527 0.00000 0.00000 -0.00001 -0.00001 0.88527
A56 1.87755 0.00000 0.00000 0.00000 0.00000 1.87756
A57 1.74571 0.00000 0.00000 0.00001 0.00001 1.74571
A58 1.59178 0.00000 0.00000 0.00000 0.00000 1.59178
A59 0.86067 0.00000 0.00000 0.00000 0.00000 0.86067
A60 0.95471 0.00000 0.00000 0.00000 0.00000 0.95471
A61 2.31866 0.00000 0.00000 0.00000 0.00000 2.31866
A62 1.73328 0.00000 0.00000 -0.00001 -0.00001 1.73327
A63 0.91685 0.00000 0.00000 0.00000 0.00000 0.91685
A64 0.98266 0.00000 0.00000 0.00000 0.00000 0.98267
A65 1.34992 0.00000 0.00000 0.00000 0.00000 1.34992
A66 2.54941 0.00000 0.00000 0.00001 0.00001 2.54943
A67 2.20170 0.00000 0.00000 0.00001 0.00001 2.20171
A68 2.31783 0.00000 0.00000 0.00001 0.00001 2.31783
A69 1.56869 0.00000 0.00000 0.00000 0.00000 1.56869
A70 1.86750 0.00000 0.00000 -0.00002 -0.00002 1.86749
A71 1.28973 0.00000 0.00000 -0.00002 -0.00002 1.28971
A72 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081
A73 2.10327 0.00000 0.00000 0.00002 0.00002 2.10329
A74 0.84573 0.00000 0.00000 0.00001 0.00001 0.84574
A75 1.56841 0.00000 0.00000 0.00001 0.00001 1.56842
A76 1.42423 0.00000 0.00000 -0.00001 -0.00001 1.42422
A77 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717
A78 2.06326 0.00000 0.00000 0.00001 0.00001 2.06327
A79 2.07227 0.00000 0.00000 -0.00002 -0.00002 2.07225
A80 1.57282 0.00000 0.00000 0.00004 0.00004 1.57286
A81 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012
A82 2.06326 0.00000 0.00000 0.00001 0.00001 2.06326
A83 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717
A84 1.57292 0.00000 0.00000 -0.00004 -0.00004 1.57288
A85 2.07223 0.00000 0.00000 0.00000 0.00000 2.07223
A86 2.10013 0.00000 0.00000 0.00000 0.00000 2.10012
A87 2.35205 0.00000 0.00000 0.00000 0.00000 2.35205
A88 1.90270 0.00000 0.00000 0.00001 0.00001 1.90271
A89 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02839
A90 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203
A91 1.90270 0.00000 0.00000 0.00002 0.00002 1.90272
A92 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840
A93 1.88434 0.00000 0.00000 0.00000 0.00000 1.88434
D1 -2.96486 0.00000 0.00000 0.00005 0.00005 -2.96481
D2 0.56230 0.00000 0.00000 -0.00010 -0.00010 0.56220
D3 -0.80492 0.00000 0.00000 0.00006 0.00006 -0.80486
D4 2.72224 0.00000 0.00000 -0.00010 -0.00010 2.72214
D5 1.21127 0.00000 0.00000 0.00006 0.00006 1.21133
D6 -1.54475 0.00000 0.00000 -0.00009 -0.00009 -1.54484
D7 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000
D8 2.16119 0.00000 0.00000 0.00005 0.00005 2.16124
D9 -2.09110 0.00000 0.00000 0.00005 0.00005 -2.09105
D10 0.82533 0.00000 0.00000 0.00004 0.00004 0.82537
D11 1.15479 0.00000 0.00000 0.00004 0.00004 1.15483
D12 -2.16129 0.00000 0.00000 0.00003 0.00003 -2.16126
D13 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002
D14 2.03085 0.00000 0.00000 0.00003 0.00003 2.03088
D15 -1.33591 0.00000 0.00000 0.00002 0.00002 -1.33589
D16 -1.00645 0.00000 0.00000 0.00002 0.00002 -1.00643
D17 2.09099 0.00000 0.00000 0.00003 0.00003 2.09102
D18 -2.03095 0.00000 0.00000 0.00003 0.00003 -2.03093
D19 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002
D20 2.91637 0.00000 0.00000 0.00002 0.00002 2.91639
D21 -3.03735 0.00000 0.00000 0.00002 0.00002 -3.03733
D22 -0.82536 0.00000 0.00000 0.00000 0.00000 -0.82535
D23 1.33589 0.00000 0.00000 0.00000 0.00000 1.33589
D24 -2.91640 0.00000 0.00000 0.00000 0.00000 -2.91640
D25 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002
D26 0.32949 0.00000 0.00000 -0.00001 -0.00001 0.32948
D27 -1.15482 0.00000 0.00000 0.00002 0.00002 -1.15480
D28 1.00642 0.00000 0.00000 0.00002 0.00002 1.00644
D29 3.03732 0.00000 0.00000 0.00002 0.00002 3.03734
D30 -0.32944 0.00000 0.00000 0.00001 0.00001 -0.32943
D31 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003
D32 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004
D33 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295
D34 1.55337 0.00000 0.00000 0.00001 0.00001 1.55339
D35 2.00237 0.00000 0.00000 -0.00002 -0.00002 2.00235
D36 -2.54007 0.00000 0.00000 0.00000 0.00000 -2.54007
D37 0.10293 0.00000 0.00000 -0.00001 -0.00001 0.10292
D38 -0.98665 0.00000 0.00000 0.00000 0.00000 -0.98665
D39 -0.53765 0.00000 0.00000 -0.00003 -0.00003 -0.53769
D40 -2.01158 0.00000 0.00000 0.00004 0.00004 -2.01154
D41 -0.58787 0.00000 0.00000 0.00010 0.00010 -0.58777
D42 2.72331 0.00000 0.00000 0.00007 0.00007 2.72338
D43 1.19960 0.00000 0.00000 0.00001 0.00001 1.19961
D44 -1.77240 0.00000 0.00000 -0.00003 -0.00003 -1.77242
D45 2.95365 0.00000 0.00000 -0.00006 -0.00006 2.95359
D46 -0.01835 0.00000 0.00000 -0.00010 -0.00010 -0.01845
D47 2.96474 0.00000 0.00000 0.00003 0.00003 2.96477
D48 0.80479 0.00000 0.00000 0.00003 0.00003 0.80483
D49 -1.21139 0.00000 0.00000 0.00001 0.00001 -1.21138
D50 -0.56221 0.00000 0.00000 0.00001 0.00001 -0.56220
D51 -2.72215 0.00000 0.00000 0.00001 0.00001 -2.72214
D52 1.54485 0.00000 0.00000 -0.00001 -0.00001 1.54484
D53 -2.72337 0.00000 0.00000 -0.00001 -0.00001 -2.72338
D54 0.58780 0.00000 0.00000 -0.00003 -0.00003 0.58777
D55 1.77253 0.00000 0.00000 -0.00003 -0.00003 1.77250
D56 -1.19948 0.00000 0.00000 -0.00006 -0.00006 -1.19954
D57 0.01852 0.00000 0.00000 -0.00002 -0.00002 0.01850
D58 -2.95349 0.00000 0.00000 -0.00005 -0.00005 -2.95354
D59 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004
D60 -2.64295 0.00000 0.00000 0.00000 0.00000 -2.64295
D61 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55340
D62 -2.00248 0.00000 0.00000 0.00003 0.00003 -2.00244
D63 2.54002 0.00000 0.00000 0.00000 0.00000 2.54002
D64 -0.10288 0.00000 0.00000 -0.00001 -0.00001 -0.10289
D65 0.98667 0.00000 0.00000 0.00000 0.00000 0.98667
D66 0.53760 0.00000 0.00000 0.00002 0.00002 0.53762
D67 -0.96822 0.00000 0.00000 -0.00001 -0.00001 -0.96823
D68 0.50871 0.00000 0.00000 -0.00001 -0.00001 0.50869
D69 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002
D70 -0.39205 0.00000 0.00000 0.00000 0.00000 -0.39205
D71 -1.26359 0.00000 0.00000 0.00001 0.00001 -1.26358
D72 0.51705 0.00000 0.00000 -0.00001 -0.00001 0.51704
D73 0.95452 0.00000 0.00000 -0.00001 -0.00001 0.95452
D74 2.37135 0.00000 0.00000 -0.00001 -0.00001 2.37134
D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004
D76 -0.50864 0.00000 0.00000 0.00001 0.00001 -0.50863
D77 -0.90072 0.00000 0.00000 0.00002 0.00002 -0.90071
D78 -1.77226 0.00000 0.00000 0.00003 0.00003 -1.77223
D79 0.00838 0.00000 0.00000 0.00000 0.00000 0.00839
D80 0.44585 0.00000 0.00000 0.00001 0.00001 0.44587
D81 1.86268 0.00000 0.00000 0.00001 0.00001 1.86269
D82 0.90081 0.00000 0.00000 -0.00003 -0.00003 0.90078
D83 0.39213 0.00000 0.00000 -0.00002 -0.00002 0.39211
D84 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00004
D85 -0.87149 0.00000 0.00000 0.00000 0.00000 -0.87149
D86 0.90915 0.00000 0.00000 -0.00003 -0.00003 0.90913
D87 1.34662 0.00000 0.00000 -0.00002 -0.00002 1.34661
D88 2.76345 0.00000 0.00000 -0.00003 -0.00003 2.76343
D89 1.77246 0.00000 0.00000 -0.00007 -0.00007 1.77239
D90 1.26378 0.00000 0.00000 -0.00006 -0.00006 1.26372
D91 0.87170 0.00000 0.00000 -0.00006 -0.00006 0.87164
D92 0.00016 0.00000 0.00000 -0.00005 -0.00005 0.00011
D93 1.78080 0.00000 0.00000 -0.00007 -0.00007 1.78073
D94 2.21827 0.00000 0.00000 -0.00006 -0.00006 2.21821
D95 -2.64808 0.00000 0.00000 -0.00007 -0.00007 -2.64815
D96 -0.00827 0.00000 0.00000 0.00001 0.00001 -0.00826
D97 -0.51695 0.00000 0.00000 0.00002 0.00002 -0.51693
D98 -0.90903 0.00000 0.00000 0.00002 0.00002 -0.90901
D99 -1.78057 0.00000 0.00000 0.00003 0.00003 -1.78054
D100 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008
D101 0.43755 0.00000 0.00000 0.00001 0.00001 0.43756
D102 1.85438 0.00000 0.00000 0.00001 0.00001 1.85438
D103 -0.44582 0.00000 0.00000 0.00000 0.00000 -0.44582
D104 -0.95450 0.00000 0.00000 0.00001 0.00001 -0.95449
D105 -1.34658 0.00000 0.00000 0.00001 0.00001 -1.34656
D106 -2.21812 0.00000 0.00000 0.00002 0.00002 -2.21809
D107 -0.43748 0.00000 0.00000 0.00000 0.00000 -0.43747
D108 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001
D109 1.41683 0.00000 0.00000 0.00000 0.00000 1.41683
D110 -1.86266 0.00000 0.00000 0.00001 0.00001 -1.86265
D111 -2.37134 0.00000 0.00000 0.00002 0.00002 -2.37132
D112 -2.76342 0.00000 0.00000 0.00002 0.00002 -2.76340
D113 2.64823 0.00000 0.00000 0.00003 0.00003 2.64826
D114 -1.85432 0.00000 0.00000 0.00001 0.00001 -1.85431
D115 -1.41685 0.00000 0.00000 0.00002 0.00002 -1.41683
D116 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001
D117 -1.59796 0.00000 0.00000 -0.00001 -0.00001 -1.59797
D118 2.49936 0.00000 0.00000 0.00002 0.00002 2.49939
D119 -1.73777 0.00000 0.00000 -0.00001 -0.00001 -1.73778
D120 2.35955 0.00000 0.00000 0.00002 0.00002 2.35957
D121 -2.31142 0.00000 0.00000 -0.00002 -0.00002 -2.31144
D122 1.78590 0.00000 0.00000 0.00001 0.00001 1.78591
D123 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001
D124 -2.18585 0.00000 0.00000 0.00001 0.00001 -2.18584
D125 -2.71329 0.00000 0.00000 0.00000 0.00000 -2.71328
D126 1.38404 0.00000 0.00000 0.00004 0.00004 1.38407
D127 1.87112 0.00000 0.00000 -0.00003 -0.00003 1.87109
D128 -0.31474 0.00000 0.00000 0.00000 0.00000 -0.31474
D129 1.26770 0.00000 0.00000 0.00001 0.00001 1.26771
D130 -1.88406 0.00000 0.00000 0.00003 0.00003 -1.88403
D131 1.20250 0.00000 0.00000 -0.00001 -0.00001 1.20249
D132 -1.94926 0.00000 0.00000 0.00001 0.00001 -1.94925
D133 0.72708 0.00000 0.00000 0.00005 0.00005 0.72713
D134 -2.42468 0.00000 0.00000 0.00007 0.00007 -2.42461
D135 -0.44424 0.00000 0.00000 0.00005 0.00005 -0.44419
D136 2.68718 0.00000 0.00000 0.00007 0.00007 2.68725
D137 -3.12577 0.00000 0.00000 -0.00003 -0.00003 -3.12579
D138 0.00566 0.00000 0.00000 -0.00001 -0.00001 0.00565
D139 0.79734 0.00000 0.00000 0.00001 0.00001 0.79734
D140 -2.35442 0.00000 0.00000 0.00002 0.00002 -2.35440
D141 1.63393 0.00000 0.00000 -0.00002 -0.00002 1.63391
D142 -1.51782 0.00000 0.00000 0.00000 0.00000 -1.51783
D143 -2.49937 0.00000 0.00000 0.00000 0.00000 -2.49938
D144 1.59801 0.00000 0.00000 -0.00002 -0.00002 1.59799
D145 -2.35954 0.00000 0.00000 -0.00002 -0.00002 -2.35955
D146 1.73785 0.00000 0.00000 -0.00003 -0.00003 1.73781
D147 2.18581 0.00000 0.00000 0.00000 0.00000 2.18580
D148 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001
D149 -1.78600 0.00000 0.00000 0.00000 0.00000 -1.78600
D150 2.31139 0.00000 0.00000 -0.00002 -0.00002 2.31137
D151 -1.38406 0.00000 0.00000 -0.00001 -0.00001 -1.38407
D152 2.71332 0.00000 0.00000 -0.00002 -0.00002 2.71330
D153 0.31467 0.00000 0.00000 0.00001 0.00001 0.31468
D154 -1.87114 0.00000 0.00000 -0.00001 -0.00001 -1.87114
D155 -1.20253 0.00000 0.00000 0.00000 0.00000 -1.20253
D156 1.94922 0.00000 0.00000 -0.00001 -0.00001 1.94921
D157 -1.26768 0.00000 0.00000 -0.00002 -0.00002 -1.26769
D158 1.88408 0.00000 0.00000 -0.00003 -0.00003 1.88405
D159 -0.72707 0.00000 0.00000 -0.00004 -0.00004 -0.72711
D160 2.42468 0.00000 0.00000 -0.00005 -0.00005 2.42463
D161 3.12580 0.00000 0.00000 0.00000 0.00000 3.12580
D162 -0.00563 0.00000 0.00000 -0.00001 -0.00001 -0.00564
D163 0.44411 0.00000 0.00000 -0.00001 -0.00001 0.44410
D164 -2.68732 0.00000 0.00000 -0.00003 -0.00003 -2.68735
D165 -0.79740 0.00000 0.00000 0.00001 0.00001 -0.79740
D166 2.35435 0.00000 0.00000 0.00000 0.00000 2.35434
D167 -1.63397 0.00000 0.00000 0.00000 0.00000 -1.63396
D168 1.51779 0.00000 0.00000 -0.00001 -0.00001 1.51778
D169 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000
D170 0.80980 0.00000 0.00000 0.00004 0.00004 0.80984
D171 2.97274 0.00000 0.00000 0.00001 0.00001 2.97275
D172 -0.80978 0.00000 0.00000 -0.00005 -0.00005 -0.80983
D173 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001
D174 2.16294 0.00000 0.00000 -0.00002 -0.00002 2.16292
D175 -2.97270 0.00000 0.00000 -0.00005 -0.00005 -2.97275
D176 -2.16292 0.00000 0.00000 0.00001 0.00001 -2.16291
D177 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000
D178 0.00918 0.00000 0.00000 0.00001 0.00001 0.00918
D179 -3.12437 0.00000 0.00000 0.00000 0.00000 -3.12438
D180 -0.00919 0.00000 0.00000 0.00000 0.00000 -0.00919
D181 3.12436 0.00000 0.00000 0.00002 0.00002 3.12437
Item Value Threshold Converged?
Maximum Force 0.000020 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000162 0.001800 YES
RMS Displacement 0.000022 0.001200 YES
Predicted change in Energy=-2.514099D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4905 -DE/DX = 0.0 !
! R2 R(1,4) 1.523 -DE/DX = 0.0 !
! R3 R(1,5) 1.1224 -DE/DX = 0.0 !
! R4 R(1,6) 1.1261 -DE/DX = 0.0 !
! R5 R(1,9) 2.7277 -DE/DX = 0.0 !
! R6 R(1,10) 2.6658 -DE/DX = 0.0 !
! R7 R(2,9) 2.1622 -DE/DX = 0.0 !
! R8 R(2,10) 2.3992 -DE/DX = 0.0 !
! R9 R(2,14) 1.1024 -DE/DX = 0.0 !
! R10 R(2,17) 1.393 -DE/DX = 0.0 !
! R11 R(3,4) 1.4905 -DE/DX = 0.0 !
! R12 R(3,11) 2.1624 -DE/DX = 0.0 !
! R13 R(3,12) 2.3994 -DE/DX = 0.0 !
! R14 R(3,13) 1.1024 -DE/DX = 0.0 !
! R15 R(3,15) 1.393 -DE/DX = 0.0 !
! R16 R(4,7) 1.1224 -DE/DX = 0.0 !
! R17 R(4,8) 1.1261 -DE/DX = 0.0 !
! R18 R(4,11) 2.7278 -DE/DX = 0.0 !
! R19 R(4,12) 2.6657 -DE/DX = 0.0 !
! R20 R(5,9) 2.7212 -DE/DX = 0.0 !
! R21 R(7,11) 2.7212 -DE/DX = 0.0 !
! R22 R(9,10) 1.0929 -DE/DX = 0.0 !
! R23 R(9,11) 1.4085 -DE/DX = 0.0 !
! R24 R(9,14) 2.5607 -DE/DX = 0.0 !
! R25 R(9,17) 2.7064 -DE/DX = 0.0 !
! R26 R(9,20) 1.4892 -DE/DX = 0.0 !
! R27 R(11,12) 1.0929 -DE/DX = 0.0 !
! R28 R(11,13) 2.5609 -DE/DX = 0.0 !
! R29 R(11,15) 2.7065 -DE/DX = 0.0 !
! R30 R(11,19) 1.4892 -DE/DX = 0.0 !
! R31 R(15,16) 1.1006 -DE/DX = 0.0 !
! R32 R(15,17) 1.3972 -DE/DX = 0.0 !
! R33 R(17,18) 1.1006 -DE/DX = 0.0 !
! R34 R(19,21) 1.2206 -DE/DX = 0.0 !
! R35 R(19,23) 1.409 -DE/DX = 0.0 !
! R36 R(20,22) 1.2206 -DE/DX = 0.0 !
! R37 R(20,23) 1.409 -DE/DX = 0.0 !
! A1 A(2,1,4) 113.5589 -DE/DX = 0.0 !
! A2 A(2,1,5) 110.0824 -DE/DX = 0.0 !
! A3 A(2,1,6) 107.4566 -DE/DX = 0.0 !
! A4 A(4,1,5) 109.9453 -DE/DX = 0.0 !
! A5 A(4,1,6) 109.0789 -DE/DX = 0.0 !
! A6 A(4,1,9) 88.7995 -DE/DX = 0.0 !
! A7 A(4,1,10) 102.7329 -DE/DX = 0.0 !
! A8 A(5,1,6) 106.4382 -DE/DX = 0.0 !
! A9 A(5,1,10) 55.5571 -DE/DX = 0.0 !
! A10 A(6,1,9) 158.1008 -DE/DX = 0.0 !
! A11 A(6,1,10) 147.6487 -DE/DX = 0.0 !
! A12 A(1,2,14) 116.2561 -DE/DX = 0.0 !
! A13 A(1,2,17) 119.9202 -DE/DX = 0.0 !
! A14 A(10,2,14) 81.604 -DE/DX = 0.0 !
! A15 A(10,2,17) 123.718 -DE/DX = 0.0 !
! A16 A(14,2,17) 119.9718 -DE/DX = 0.0 !
! A17 A(4,3,13) 116.2574 -DE/DX = 0.0 !
! A18 A(4,3,15) 119.9221 -DE/DX = 0.0 !
! A19 A(12,3,13) 81.6045 -DE/DX = 0.0 !
! A20 A(12,3,15) 123.713 -DE/DX = 0.0 !
! A21 A(13,3,15) 119.9731 -DE/DX = 0.0 !
! A22 A(1,4,3) 113.5589 -DE/DX = 0.0 !
! A23 A(1,4,7) 109.9454 -DE/DX = 0.0 !
! A24 A(1,4,8) 109.0788 -DE/DX = 0.0 !
! A25 A(1,4,11) 88.7951 -DE/DX = 0.0 !
! A26 A(1,4,12) 102.7277 -DE/DX = 0.0 !
! A27 A(3,4,7) 110.0826 -DE/DX = 0.0 !
! A28 A(3,4,8) 107.4566 -DE/DX = 0.0 !
! A29 A(7,4,8) 106.4379 -DE/DX = 0.0 !
! A30 A(7,4,12) 55.5544 -DE/DX = 0.0 !
! A31 A(8,4,11) 158.1071 -DE/DX = 0.0 !
! A32 A(8,4,12) 147.6531 -DE/DX = 0.0 !
! A33 A(1,9,11) 91.2029 -DE/DX = 0.0 !
! A34 A(1,9,14) 49.3147 -DE/DX = 0.0 !
! A35 A(1,9,17) 54.7024 -DE/DX = 0.0 !
! A36 A(1,9,20) 132.8521 -DE/DX = 0.0 !
! A37 A(2,9,5) 50.724 -DE/DX = 0.0 !
! A38 A(2,9,11) 107.5789 -DE/DX = 0.0 !
! A39 A(2,9,20) 100.0237 -DE/DX = 0.0 !
! A40 A(5,9,10) 52.5376 -DE/DX = 0.0 !
! A41 A(5,9,11) 99.3071 -DE/DX = 0.0 !
! A42 A(5,9,14) 56.3049 -DE/DX = 0.0 !
! A43 A(5,9,17) 77.3474 -DE/DX = 0.0 !
! A44 A(5,9,20) 146.0758 -DE/DX = 0.0 !
! A45 A(10,9,11) 126.1463 -DE/DX = 0.0 !
! A46 A(10,9,14) 73.8975 -DE/DX = 0.0 !
! A47 A(10,9,17) 119.2276 -DE/DX = 0.0 !
! A48 A(10,9,20) 120.5068 -DE/DX = 0.0 !
! A49 A(11,9,14) 132.8063 -DE/DX = 0.0 !
! A50 A(11,9,17) 89.8828 -DE/DX = 0.0 !
! A51 A(11,9,20) 106.9987 -DE/DX = 0.0 !
! A52 A(14,9,17) 48.4595 -DE/DX = 0.0 !
! A53 A(14,9,20) 89.8658 -DE/DX = 0.0 !
! A54 A(17,9,20) 81.602 -DE/DX = 0.0 !
! A55 A(3,11,7) 50.7225 -DE/DX = 0.0 !
! A56 A(3,11,9) 107.5758 -DE/DX = 0.0 !
! A57 A(3,11,19) 100.0216 -DE/DX = 0.0 !
! A58 A(4,11,9) 91.2025 -DE/DX = 0.0 !
! A59 A(4,11,13) 49.3127 -DE/DX = 0.0 !
! A60 A(4,11,15) 54.7006 -DE/DX = 0.0 !
! A61 A(4,11,19) 132.8495 -DE/DX = 0.0 !
! A62 A(7,11,9) 99.3094 -DE/DX = 0.0 !
! A63 A(7,11,12) 52.5318 -DE/DX = 0.0 !
! A64 A(7,11,13) 56.3025 -DE/DX = 0.0 !
! A65 A(7,11,15) 77.345 -DE/DX = 0.0 !
! A66 A(7,11,19) 146.0706 -DE/DX = 0.0 !
! A67 A(9,11,12) 126.1481 -DE/DX = 0.0 !
! A68 A(9,11,13) 132.8016 -DE/DX = 0.0 !
! A69 A(9,11,15) 89.8794 -DE/DX = 0.0 !
! A70 A(9,11,19) 107.0 -DE/DX = 0.0 !
! A71 A(12,11,13) 73.896 -DE/DX = 0.0 !
! A72 A(12,11,15) 119.2222 -DE/DX = 0.0 !
! A73 A(12,11,19) 120.5084 -DE/DX = 0.0 !
! A74 A(13,11,15) 48.457 -DE/DX = 0.0 !
! A75 A(13,11,19) 89.8632 -DE/DX = 0.0 !
! A76 A(15,11,19) 81.6024 -DE/DX = 0.0 !
! A77 A(3,15,16) 120.7321 -DE/DX = 0.0 !
! A78 A(3,15,17) 118.2161 -DE/DX = 0.0 !
! A79 A(11,15,16) 118.7325 -DE/DX = 0.0 !
! A80 A(11,15,17) 90.116 -DE/DX = 0.0 !
! A81 A(16,15,17) 120.3279 -DE/DX = 0.0 !
! A82 A(2,17,15) 118.2159 -DE/DX = 0.0 !
! A83 A(2,17,18) 120.7317 -DE/DX = 0.0 !
! A84 A(9,17,15) 90.1217 -DE/DX = 0.0 !
! A85 A(9,17,18) 118.73 -DE/DX = 0.0 !
! A86 A(15,17,18) 120.3284 -DE/DX = 0.0 !
! A87 A(11,19,21) 134.7625 -DE/DX = 0.0 !
! A88 A(11,19,23) 109.0169 -DE/DX = 0.0 !
! A89 A(21,19,23) 116.2184 -DE/DX = 0.0 !
! A90 A(9,20,22) 134.7616 -DE/DX = 0.0 !
! A91 A(9,20,23) 109.0169 -DE/DX = 0.0 !
! A92 A(22,20,23) 116.2192 -DE/DX = 0.0 !
! A93 A(19,23,20) 107.9647 -DE/DX = 0.0 !
! D1 D(4,1,2,14) -169.8737 -DE/DX = 0.0 !
! D2 D(4,1,2,17) 32.2177 -DE/DX = 0.0 !
! D3 D(5,1,2,14) -46.1186 -DE/DX = 0.0 !
! D4 D(5,1,2,17) 155.9729 -DE/DX = 0.0 !
! D5 D(6,1,2,14) 69.4007 -DE/DX = 0.0 !
! D6 D(6,1,2,17) -88.5079 -DE/DX = 0.0 !
! D7 D(2,1,4,3) -0.0033 -DE/DX = 0.0 !
! D8 D(2,1,4,7) 123.827 -DE/DX = 0.0 !
! D9 D(2,1,4,8) -119.811 -DE/DX = 0.0 !
! D10 D(2,1,4,11) 47.2878 -DE/DX = 0.0 !
! D11 D(2,1,4,12) 66.1646 -DE/DX = 0.0 !
! D12 D(5,1,4,3) -123.8331 -DE/DX = 0.0 !
! D13 D(5,1,4,7) -0.0028 -DE/DX = 0.0 !
! D14 D(5,1,4,8) 116.3592 -DE/DX = 0.0 !
! D15 D(5,1,4,11) -76.542 -DE/DX = 0.0 !
! D16 D(5,1,4,12) -57.6652 -DE/DX = 0.0 !
! D17 D(6,1,4,3) 119.8046 -DE/DX = 0.0 !
! D18 D(6,1,4,7) -116.3651 -DE/DX = 0.0 !
! D19 D(6,1,4,8) -0.0031 -DE/DX = 0.0 !
! D20 D(6,1,4,11) 167.0957 -DE/DX = 0.0 !
! D21 D(6,1,4,12) -174.0275 -DE/DX = 0.0 !
! D22 D(9,1,4,3) -47.2895 -DE/DX = 0.0 !
! D23 D(9,1,4,7) 76.5407 -DE/DX = 0.0 !
! D24 D(9,1,4,8) -167.0973 -DE/DX = 0.0 !
! D25 D(9,1,4,11) 0.0015 -DE/DX = 0.0 !
! D26 D(9,1,4,12) 18.8784 -DE/DX = 0.0 !
! D27 D(10,1,4,3) -66.1663 -DE/DX = 0.0 !
! D28 D(10,1,4,7) 57.6639 -DE/DX = 0.0 !
! D29 D(10,1,4,8) 174.0259 -DE/DX = 0.0 !
! D30 D(10,1,4,11) -18.8753 -DE/DX = 0.0 !
! D31 D(10,1,4,12) 0.0016 -DE/DX = 0.0 !
! D32 D(4,1,9,11) -0.0029 -DE/DX = 0.0 !
! D33 D(4,1,9,14) 151.4299 -DE/DX = 0.0 !
! D34 D(4,1,9,17) 89.0017 -DE/DX = 0.0 !
! D35 D(4,1,9,20) 114.7273 -DE/DX = 0.0 !
! D36 D(6,1,9,11) -145.5354 -DE/DX = 0.0 !
! D37 D(6,1,9,14) 5.8974 -DE/DX = 0.0 !
! D38 D(6,1,9,17) -56.5308 -DE/DX = 0.0 !
! D39 D(6,1,9,20) -30.8052 -DE/DX = 0.0 !
! D40 D(9,2,10,1) -115.2552 -DE/DX = 0.0 !
! D41 D(1,2,17,15) -33.6824 -DE/DX = 0.0 !
! D42 D(1,2,17,18) 156.0344 -DE/DX = 0.0 !
! D43 D(10,2,17,15) 68.7323 -DE/DX = 0.0 !
! D44 D(10,2,17,18) -101.551 -DE/DX = 0.0 !
! D45 D(14,2,17,15) 169.2317 -DE/DX = 0.0 !
! D46 D(14,2,17,18) -1.0515 -DE/DX = 0.0 !
! D47 D(13,3,4,1) 169.8669 -DE/DX = 0.0 !
! D48 D(13,3,4,7) 46.1113 -DE/DX = 0.0 !
! D49 D(13,3,4,8) -69.4077 -DE/DX = 0.0 !
! D50 D(15,3,4,1) -32.2122 -DE/DX = 0.0 !
! D51 D(15,3,4,7) -155.9678 -DE/DX = 0.0 !
! D52 D(15,3,4,8) 88.5132 -DE/DX = 0.0 !
! D53 D(4,3,15,16) -156.0376 -DE/DX = 0.0 !
! D54 D(4,3,15,17) 33.6785 -DE/DX = 0.0 !
! D55 D(12,3,15,16) 101.5587 -DE/DX = 0.0 !
! D56 D(12,3,15,17) -68.7252 -DE/DX = 0.0 !
! D57 D(13,3,15,16) 1.0611 -DE/DX = 0.0 !
! D58 D(13,3,15,17) -169.2228 -DE/DX = 0.0 !
! D59 D(1,4,11,9) -0.0029 -DE/DX = 0.0 !
! D60 D(1,4,11,13) -151.4299 -DE/DX = 0.0 !
! D61 D(1,4,11,15) -89.0035 -DE/DX = 0.0 !
! D62 D(1,4,11,19) -114.7335 -DE/DX = 0.0 !
! D63 D(8,4,11,9) 145.5326 -DE/DX = 0.0 !
! D64 D(8,4,11,13) -5.8943 -DE/DX = 0.0 !
! D65 D(8,4,11,15) 56.532 -DE/DX = 0.0 !
! D66 D(8,4,11,19) 30.8021 -DE/DX = 0.0 !
! D67 D(11,4,12,3) -55.475 -DE/DX = 0.0 !
! D68 D(1,9,11,3) 29.1468 -DE/DX = 0.0 !
! D69 D(1,9,11,4) 0.0016 -DE/DX = 0.0 !
! D70 D(1,9,11,7) -22.4628 -DE/DX = 0.0 !
! D71 D(1,9,11,12) -72.3983 -DE/DX = 0.0 !
! D72 D(1,9,11,13) 29.6248 -DE/DX = 0.0 !
! D73 D(1,9,11,15) 54.6901 -DE/DX = 0.0 !
! D74 D(1,9,11,19) 135.8685 -DE/DX = 0.0 !
! D75 D(2,9,11,3) 0.0021 -DE/DX = 0.0 !
! D76 D(2,9,11,4) -29.143 -DE/DX = 0.0 !
! D77 D(2,9,11,7) -51.6075 -DE/DX = 0.0 !
! D78 D(2,9,11,12) -101.543 -DE/DX = 0.0 !
! D79 D(2,9,11,13) 0.4802 -DE/DX = 0.0 !
! D80 D(2,9,11,15) 25.5454 -DE/DX = 0.0 !
! D81 D(2,9,11,19) 106.7238 -DE/DX = 0.0 !
! D82 D(5,9,11,3) 51.6125 -DE/DX = 0.0 !
! D83 D(5,9,11,4) 22.4674 -DE/DX = 0.0 !
! D84 D(5,9,11,7) 0.0029 -DE/DX = 0.0 !
! D85 D(5,9,11,12) -49.9326 -DE/DX = 0.0 !
! D86 D(5,9,11,13) 52.0906 -DE/DX = 0.0 !
! D87 D(5,9,11,15) 77.1559 -DE/DX = 0.0 !
! D88 D(5,9,11,19) 158.3342 -DE/DX = 0.0 !
! D89 D(10,9,11,3) 101.5543 -DE/DX = 0.0 !
! D90 D(10,9,11,4) 72.4091 -DE/DX = 0.0 !
! D91 D(10,9,11,7) 49.9447 -DE/DX = 0.0 !
! D92 D(10,9,11,12) 0.0092 -DE/DX = 0.0 !
! D93 D(10,9,11,13) 102.0323 -DE/DX = 0.0 !
! D94 D(10,9,11,15) 127.0976 -DE/DX = 0.0 !
! D95 D(10,9,11,19) -151.724 -DE/DX = 0.0 !
! D96 D(14,9,11,3) -0.4738 -DE/DX = 0.0 !
! D97 D(14,9,11,4) -29.6189 -DE/DX = 0.0 !
! D98 D(14,9,11,7) -52.0834 -DE/DX = 0.0 !
! D99 D(14,9,11,12) -102.0189 -DE/DX = 0.0 !
! D100 D(14,9,11,13) 0.0043 -DE/DX = 0.0 !
! D101 D(14,9,11,15) 25.0695 -DE/DX = 0.0 !
! D102 D(14,9,11,19) 106.2479 -DE/DX = 0.0 !
! D103 D(17,9,11,3) -25.5435 -DE/DX = 0.0 !
! D104 D(17,9,11,4) -54.6887 -DE/DX = 0.0 !
! D105 D(17,9,11,7) -77.1532 -DE/DX = 0.0 !
! D106 D(17,9,11,12) -127.0886 -DE/DX = 0.0 !
! D107 D(17,9,11,13) -25.0655 -DE/DX = 0.0 !
! D108 D(17,9,11,15) -0.0002 -DE/DX = 0.0 !
! D109 D(17,9,11,19) 81.1781 -DE/DX = 0.0 !
! D110 D(20,9,11,3) -106.7226 -DE/DX = 0.0 !
! D111 D(20,9,11,4) -135.8678 -DE/DX = 0.0 !
! D112 D(20,9,11,7) -158.3323 -DE/DX = 0.0 !
! D113 D(20,9,11,12) 151.7323 -DE/DX = 0.0 !
! D114 D(20,9,11,13) -106.2446 -DE/DX = 0.0 !
! D115 D(20,9,11,15) -81.1793 -DE/DX = 0.0 !
! D116 D(20,9,11,19) -0.001 -DE/DX = 0.0 !
! D117 D(1,9,17,15) -91.5564 -DE/DX = 0.0 !
! D118 D(1,9,17,18) 143.203 -DE/DX = 0.0 !
! D119 D(5,9,17,15) -99.5671 -DE/DX = 0.0 !
! D120 D(5,9,17,18) 135.1923 -DE/DX = 0.0 !
! D121 D(10,9,17,15) -132.4348 -DE/DX = 0.0 !
! D122 D(10,9,17,18) 102.3246 -DE/DX = 0.0 !
! D123 D(11,9,17,15) 0.0004 -DE/DX = 0.0 !
! D124 D(11,9,17,18) -125.2402 -DE/DX = 0.0 !
! D125 D(14,9,17,15) -155.4598 -DE/DX = 0.0 !
! D126 D(14,9,17,18) 79.2996 -DE/DX = 0.0 !
! D127 D(20,9,17,15) 107.2072 -DE/DX = 0.0 !
! D128 D(20,9,17,18) -18.0334 -DE/DX = 0.0 !
! D129 D(1,9,20,22) 72.6337 -DE/DX = 0.0 !
! D130 D(1,9,20,23) -107.9488 -DE/DX = 0.0 !
! D131 D(2,9,20,22) 68.8982 -DE/DX = 0.0 !
! D132 D(2,9,20,23) -111.6842 -DE/DX = 0.0 !
! D133 D(5,9,20,22) 41.6587 -DE/DX = 0.0 !
! D134 D(5,9,20,23) -138.9238 -DE/DX = 0.0 !
! D135 D(10,9,20,22) -25.4533 -DE/DX = 0.0 !
! D136 D(10,9,20,23) 153.9642 -DE/DX = 0.0 !
! D137 D(11,9,20,22) -179.0932 -DE/DX = 0.0 !
! D138 D(11,9,20,23) 0.3243 -DE/DX = 0.0 !
! D139 D(14,9,20,22) 45.684 -DE/DX = 0.0 !
! D140 D(14,9,20,23) -134.8985 -DE/DX = 0.0 !
! D141 D(17,9,20,22) 93.6175 -DE/DX = 0.0 !
! D142 D(17,9,20,23) -86.9649 -DE/DX = 0.0 !
! D143 D(4,11,15,16) -143.2035 -DE/DX = 0.0 !
! D144 D(4,11,15,17) 91.5593 -DE/DX = 0.0 !
! D145 D(7,11,15,16) -135.1916 -DE/DX = 0.0 !
! D146 D(7,11,15,17) 99.5713 -DE/DX = 0.0 !
! D147 D(9,11,15,16) 125.2376 -DE/DX = 0.0 !
! D148 D(9,11,15,17) 0.0004 -DE/DX = 0.0 !
! D149 D(12,11,15,16) -102.3302 -DE/DX = 0.0 !
! D150 D(12,11,15,17) 132.4326 -DE/DX = 0.0 !
! D151 D(13,11,15,16) -79.3008 -DE/DX = 0.0 !
! D152 D(13,11,15,17) 155.462 -DE/DX = 0.0 !
! D153 D(19,11,15,16) 18.029 -DE/DX = 0.0 !
! D154 D(19,11,15,17) -107.2082 -DE/DX = 0.0 !
! D155 D(3,11,19,21) -68.9 -DE/DX = 0.0 !
! D156 D(3,11,19,23) 111.6821 -DE/DX = 0.0 !
! D157 D(4,11,19,21) -72.6325 -DE/DX = 0.0 !
! D158 D(4,11,19,23) 107.9496 -DE/DX = 0.0 !
! D159 D(7,11,19,21) -41.6581 -DE/DX = 0.0 !
! D160 D(7,11,19,23) 138.924 -DE/DX = 0.0 !
! D161 D(9,11,19,21) 179.0951 -DE/DX = 0.0 !
! D162 D(9,11,19,23) -0.3227 -DE/DX = 0.0 !
! D163 D(12,11,19,21) 25.4457 -DE/DX = 0.0 !
! D164 D(12,11,19,23) -153.9721 -DE/DX = 0.0 !
! D165 D(13,11,19,21) -45.6879 -DE/DX = 0.0 !
! D166 D(13,11,19,23) 134.8943 -DE/DX = 0.0 !
! D167 D(15,11,19,21) -93.6193 -DE/DX = 0.0 !
! D168 D(15,11,19,23) 86.9628 -DE/DX = 0.0 !
! D169 D(3,15,17,2) 0.0017 -DE/DX = 0.0 !
! D170 D(3,15,17,9) 46.3982 -DE/DX = 0.0 !
! D171 D(3,15,17,18) 170.3255 -DE/DX = 0.0 !
! D172 D(11,15,17,2) -46.3968 -DE/DX = 0.0 !
! D173 D(11,15,17,9) -0.0002 -DE/DX = 0.0 !
! D174 D(11,15,17,18) 123.9271 -DE/DX = 0.0 !
! D175 D(16,15,17,2) -170.323 -DE/DX = 0.0 !
! D176 D(16,15,17,9) -123.9264 -DE/DX = 0.0 !
! D177 D(16,15,17,18) 0.0009 -DE/DX = 0.0 !
! D178 D(11,19,23,20) 0.5259 -DE/DX = 0.0 !
! D179 D(21,19,23,20) -179.0134 -DE/DX = 0.0 !
! D180 D(9,20,23,19) -0.5265 -DE/DX = 0.0 !
! D181 D(22,20,23,19) 179.0125 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.401685 0.761522 -0.515866
2 6 0 1.303396 1.357287 0.296867
3 6 0 1.303143 -1.357081 0.296744
4 6 0 2.401661 -0.761409 -0.515903
5 1 0 2.352516 1.144388 -1.569851
6 1 0 3.376235 1.129700 -0.088276
7 1 0 2.352496 -1.144361 -1.569805
8 1 0 3.376260 -1.129482 -0.088331
9 6 0 -0.277230 0.704210 -1.026060
10 1 0 0.142186 1.348909 -1.802633
11 6 0 -0.277169 -0.704333 -1.026045
12 1 0 0.142364 -1.349027 -1.802666
13 1 0 1.153144 -2.444277 0.191571
14 1 0 1.153365 2.444304 0.191633
15 6 0 0.846020 -0.698442 1.436003
16 1 0 0.348972 -1.254166 2.245636
17 6 0 0.846083 0.698737 1.436058
18 1 0 0.349051 1.254518 2.245660
19 6 0 -1.466797 -1.139771 -0.243147
20 6 0 -1.466913 1.139537 -0.243146
21 8 0 -1.949266 -2.219740 0.057976
22 8 0 -1.949465 2.219467 0.057983
23 8 0 -2.154773 -0.000147 0.218584
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.490540 0.000000
3 C 2.521033 2.714368 0.000000
4 C 1.522931 2.521042 1.490624 0.000000
5 H 1.122447 2.151886 3.292827 2.178367 0.000000
6 H 1.126115 2.120564 3.260372 2.170012 1.800911
7 H 2.178439 3.292919 2.151835 1.122398 2.288749
8 H 2.169903 3.260240 2.120825 1.126117 2.900593
9 C 2.727667 2.162180 2.914843 3.095925 2.721218
10 H 2.665732 2.399246 3.616295 3.348782 2.231944
11 C 3.096009 2.915229 2.161768 2.727568 3.260174
12 H 3.348851 3.616652 2.398958 2.665610 3.340074
13 H 3.512331 3.805989 1.102522 2.211641 4.173681
14 H 2.211473 1.102356 3.805787 3.512185 2.496111
15 C 2.891605 2.394336 1.393082 2.496782 3.834150
16 H 3.987797 3.395337 2.172375 3.475980 4.932058
17 C 2.496767 1.393046 2.394437 2.891712 3.391671
18 H 3.475972 2.172356 3.395441 3.987907 4.310931
19 C 4.319078 3.768405 2.830420 3.896475 4.643778
20 C 3.896578 2.830837 3.767996 4.319011 4.043292
21 O 5.305468 4.840661 3.373330 4.624568 5.698465
22 O 4.624652 3.373651 4.840265 5.305399 4.723629
23 O 4.677699 3.715870 3.715450 4.677615 4.982381
6 7 8 9 10
6 H 0.000000
7 H 2.900745 0.000000
8 H 2.259182 1.800855 0.000000
9 C 3.795825 3.260112 4.194014 0.000000
10 H 3.666899 3.340071 4.420463 1.092983 0.000000
11 C 4.194097 2.721109 3.795735 1.408543 2.234894
12 H 4.420536 2.231769 3.666774 2.234941 2.697936
13 H 4.218264 2.496131 2.597937 3.666274 4.403084
14 H 2.597630 4.173619 4.218007 2.560724 2.489874
15 C 3.473833 3.391635 2.985214 3.048094 3.895612
16 H 4.504918 4.310888 3.824581 3.864112 4.817390
17 C 2.985128 3.834253 3.473894 2.706268 3.377471
18 H 3.824484 4.932158 4.504994 3.376273 4.054674
19 C 5.350648 4.043147 4.845542 2.329868 3.348783
20 C 4.845633 4.643716 5.350583 1.489232 2.250563
21 O 6.292940 4.723480 5.437949 3.538406 4.535558
22 O 5.438020 5.698412 6.292870 2.503502 2.931683
23 O 5.653562 4.982272 5.653488 2.360175 3.343844
11 12 13 14 15
11 C 0.000000
12 H 1.093059 0.000000
13 H 2.560428 2.489625 0.000000
14 H 3.666482 4.403262 4.888581 0.000000
15 C 2.706154 3.377480 2.165842 3.394079 0.000000
16 H 3.376132 4.054681 2.506440 4.306351 1.100633
17 C 3.048319 3.895881 3.394344 2.165645 1.397179
18 H 3.864364 4.817688 4.306615 2.506300 2.171768
19 C 1.489211 2.250619 2.958852 4.460928 2.891961
20 C 2.329867 3.348855 4.460650 2.959275 3.398142
21 O 2.503491 2.931731 3.113393 5.603346 3.467986
22 O 3.538404 4.535627 5.603083 3.113835 4.269411
23 O 2.360165 3.343915 4.113006 4.113375 3.312776
16 17 18 19 20
16 H 0.000000
17 C 2.171720 0.000000
18 H 2.508684 1.100632 0.000000
19 C 3.082880 3.398419 3.901805 0.000000
20 C 3.901447 2.892054 3.083034 2.279307 0.000000
21 O 3.316638 4.269729 4.705177 1.220567 3.407063
22 O 4.704760 3.467967 3.316660 3.407070 1.220567
23 O 3.456912 3.312977 3.457218 1.408989 1.408981
21 22 23
21 O 0.000000
22 O 4.439207 0.000000
23 O 2.234864 2.234868 0.000000
Stoichiometry C10H10O3
Framework group C1[X(C10H10O3)]
Deg. of freedom 63
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 -2.401763 -0.761227 -0.515891
2 6 0 -1.303551 -1.357133 0.296843
3 6 0 -1.302949 1.357235 0.296720
4 6 0 -2.401543 0.761705 -0.515928
5 1 0 -2.352644 -1.144099 -1.569876
6 1 0 -3.376361 -1.129278 -0.088301
7 1 0 -2.352329 1.144650 -1.569829
8 1 0 -3.376095 1.129903 -0.088355
9 6 0 0.277159 -0.704259 -1.026084
10 1 0 -0.142340 -1.348905 -1.802657
11 6 0 0.277279 0.704284 -1.026070
12 1 0 -0.142171 1.349032 -1.802691
13 1 0 -1.152810 2.444411 0.191547
14 1 0 -1.153661 -2.444169 0.191609
15 6 0 -0.845911 0.698537 1.435978
16 1 0 -0.348791 1.254197 2.245612
17 6 0 -0.846153 -0.698642 1.436033
18 1 0 -0.349193 -1.254487 2.245636
19 6 0 1.466963 1.139568 -0.243172
20 6 0 1.466786 -1.139740 -0.243170
21 8 0 1.949571 2.219474 0.057951
22 8 0 1.949198 -2.219733 0.057958
23 8 0 2.154793 -0.000144 0.218560
---------------------------------------------------------------------
Rotational constants (GHZ): 1.2578154 0.8581894 0.6509999
**********************************************************************
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)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -1.55276 -1.45887 -1.44114 -1.36645 -1.22981
Alpha occ. eigenvalues -- -1.19323 -1.18302 -0.96999 -0.89293 -0.87036
Alpha occ. eigenvalues -- -0.83217 -0.81046 -0.68080 -0.66068 -0.64852
Alpha occ. eigenvalues -- -0.64366 -0.62921 -0.60027 -0.58562 -0.57162
Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54050 -0.52974 -0.52508
Alpha occ. eigenvalues -- -0.48003 -0.47291 -0.45832 -0.45296 -0.44567
Alpha occ. eigenvalues -- -0.42900 -0.42333 -0.36842 -0.34509
Alpha virt. eigenvalues -- -0.03567 -0.02013 0.02870 0.05603 0.06852
Alpha virt. eigenvalues -- 0.06915 0.09392 0.10660 0.11412 0.11628
Alpha virt. eigenvalues -- 0.11752 0.12816 0.13411 0.13822 0.14165
Alpha virt. eigenvalues -- 0.14321 0.14625 0.15075 0.15204 0.15540
Alpha virt. eigenvalues -- 0.15824 0.16196 0.17500 0.18342 0.19149
Alpha virt. eigenvalues -- 0.19772 0.22913 0.23249
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.140060 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.083275 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 4.083362 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 4.140042 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.909889 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900621
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.909901 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.900627 0.000000 0.000000 0.000000 0.000000
9 C 0.000000 0.000000 4.207012 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.826745 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 4.206876 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826737
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 14 15 16 17 18
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.861267 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.861287 0.000000 0.000000 0.000000 0.000000
15 C 0.000000 0.000000 4.150355 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.847285 0.000000 0.000000
17 C 0.000000 0.000000 0.000000 0.000000 4.150389 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847270
19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 20 21 22 23
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000
17 C 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 3.678872 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 3.678870 0.000000 0.000000 0.000000
21 O 0.000000 0.000000 6.265276 0.000000 0.000000
22 O 0.000000 0.000000 0.000000 6.265285 0.000000
23 O 0.000000 0.000000 0.000000 0.000000 6.258695
Mulliken atomic charges:
1
1 C -0.140060
2 C -0.083275
3 C -0.083362
4 C -0.140042
5 H 0.090111
6 H 0.099379
7 H 0.090099
8 H 0.099373
9 C -0.207012
10 H 0.173255
11 C -0.206876
12 H 0.173263
13 H 0.138733
14 H 0.138713
15 C -0.150355
16 H 0.152715
17 C -0.150389
18 H 0.152730
19 C 0.321128
20 C 0.321130
21 O -0.265276
22 O -0.265285
23 O -0.258695
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.049429
2 C 0.055439
3 C 0.055371
4 C 0.049430
9 C -0.033757
11 C -0.033613
15 C 0.002359
17 C 0.002341
19 C 0.321128
20 C 0.321130
21 O -0.265276
22 O -0.265285
23 O -0.258695
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -5.8581 Y= 0.0007 Z= -1.9275 Tot= 6.1670
N-N= 4.686296732156D+02 E-N=-8.394629161631D+02 KE=-4.711714619222D+01
1\1\GINC-CX1-29-9-1\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\13-Mar-2013\0\\#
opt=(ts,modredundant) freq ram1 geom=connectivity\\ENDO 1\\0,1\C,2.40
16845289,0.7615222257,-0.5158661088\C,1.3033956764,1.3572871318,0.2968
671204\C,1.3031434699,-1.3570810189,0.2967444818\C,2.4016605668,-0.761
4088719,-0.5159030557\H,2.352515819,1.1443881049,-1.5698509506\H,3.376
2347155,1.1296998125,-0.0882761234\H,2.3524956416,-1.14436098,-1.56980
46485\H,3.3762600421,-1.1294817873,-0.0883307673\C,-0.2772299188,0.704
2098744,-1.0260598912\H,0.1421855817,1.3489091239,-1.8026328955\C,-0.2
771687802,-0.7043332806,-1.0260453472\H,0.1423641192,-1.3490272867,-1.
8026662427\H,1.1531442928,-2.4442767027,0.1915714493\H,1.1533653376,2.
4443041947,0.1916332229\C,0.8460203196,-0.6984420982,1.4360028969\H,0.
3489720292,-1.254165827,2.2456363343\C,0.8460826625,0.6987370565,1.436
0576857\H,0.3490507581,1.2545183805,2.2456602436\C,-1.466796767,-1.139
7705005,-0.2431473398\C,-1.4669131949,1.1395369672,-0.2431457727\O,-1.
9492658846,-2.219739583,0.0579759626\O,-1.9494648219,2.219467352,0.057
9825963\O,-2.1547731934,-0.0001472874,0.2185841498\\Version=EM64L-G09R
evC.01\State=1-A\HF=-0.0515048\RMSD=3.698e-09\RMSF=4.267e-05\Dipole=2.
3047455,0.0000264,-0.7583478\PG=C01 [X(C10H10O3)]\\@
WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 15:59:49 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------ ENDO 1 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4016845289,0.7615222257,-0.5158661088 C,0,1.3033956764,1.3572871318,0.2968671204 C,0,1.3031434699,-1.3570810189,0.2967444818 C,0,2.4016605668,-0.7614088719,-0.5159030557 H,0,2.352515819,1.1443881049,-1.5698509506 H,0,3.3762347155,1.1296998125,-0.0882761234 H,0,2.3524956416,-1.14436098,-1.5698046485 H,0,3.3762600421,-1.1294817873,-0.0883307673 C,0,-0.2772299188,0.7042098744,-1.0260598912 H,0,0.1421855817,1.3489091239,-1.8026328955 C,0,-0.2771687802,-0.7043332806,-1.0260453472 H,0,0.1423641192,-1.3490272867,-1.8026662427 H,0,1.1531442928,-2.4442767027,0.1915714493 H,0,1.1533653376,2.4443041947,0.1916332229 C,0,0.8460203196,-0.6984420982,1.4360028969 H,0,0.3489720292,-1.254165827,2.2456363343 C,0,0.8460826625,0.6987370565,1.4360576857 H,0,0.3490507581,1.2545183805,2.2456602436 C,0,-1.466796767,-1.1397705005,-0.2431473398 C,0,-1.4669131949,1.1395369672,-0.2431457727 O,0,-1.9492658846,-2.219739583,0.0579759626 O,0,-1.9494648219,2.219467352,0.0579825963 O,0,-2.1547731934,-0.0001472874,0.2185841498 Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically !
! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically !
! R3 R(1,5) 1.1224 calculate D2E/DX2 analytically !
! R4 R(1,6) 1.1261 calculate D2E/DX2 analytically !
! R5 R(1,9) 2.7277 calculate D2E/DX2 analytically !
! R6 R(1,10) 2.6657 calculate D2E/DX2 analytically !
! R7 R(2,9) 2.1622 calculate D2E/DX2 analytically !
! R8 R(2,10) 2.3992 calculate D2E/DX2 analytically !
! R9 R(2,14) 1.1024 calculate D2E/DX2 analytically !
! R10 R(2,17) 1.393 calculate D2E/DX2 analytically !
! R11 R(3,4) 1.4906 calculate D2E/DX2 analytically !
! R12 R(3,11) 2.1618 calculate D2E/DX2 analytically !
! R13 R(3,12) 2.399 calculate D2E/DX2 analytically !
! R14 R(3,13) 1.1025 calculate D2E/DX2 analytically !
! R15 R(3,15) 1.3931 calculate D2E/DX2 analytically !
! R16 R(4,7) 1.1224 calculate D2E/DX2 analytically !
! R17 R(4,8) 1.1261 calculate D2E/DX2 analytically !
! R18 R(4,11) 2.7276 calculate D2E/DX2 analytically !
! R19 R(4,12) 2.6656 calculate D2E/DX2 analytically !
! R20 R(5,9) 2.7212 calculate D2E/DX2 analytically !
! R21 R(7,11) 2.7211 calculate D2E/DX2 analytically !
! R22 R(9,10) 1.093 calculate D2E/DX2 analytically !
! R23 R(9,11) 1.4085 calculate D2E/DX2 analytically !
! R24 R(9,14) 2.5607 calculate D2E/DX2 analytically !
! R25 R(9,17) 2.7063 calculate D2E/DX2 analytically !
! R26 R(9,20) 1.4892 calculate D2E/DX2 analytically !
! R27 R(11,12) 1.0931 calculate D2E/DX2 analytically !
! R28 R(11,13) 2.5604 calculate D2E/DX2 analytically !
! R29 R(11,15) 2.7062 calculate D2E/DX2 analytically !
! R30 R(11,19) 1.4892 calculate D2E/DX2 analytically !
! R31 R(15,16) 1.1006 calculate D2E/DX2 analytically !
! R32 R(15,17) 1.3972 calculate D2E/DX2 analytically !
! R33 R(17,18) 1.1006 calculate D2E/DX2 analytically !
! R34 R(19,21) 1.2206 calculate D2E/DX2 analytically !
! R35 R(19,23) 1.409 calculate D2E/DX2 analytically !
! R36 R(20,22) 1.2206 calculate D2E/DX2 analytically !
! R37 R(20,23) 1.409 calculate D2E/DX2 analytically !
! A1 A(2,1,4) 113.5594 calculate D2E/DX2 analytically !
! A2 A(2,1,5) 110.0835 calculate D2E/DX2 analytically !
! A3 A(2,1,6) 107.4547 calculate D2E/DX2 analytically !
! A4 A(4,1,5) 109.9424 calculate D2E/DX2 analytically !
! A5 A(4,1,6) 109.0848 calculate D2E/DX2 analytically !
! A6 A(4,1,9) 88.7949 calculate D2E/DX2 analytically !
! A7 A(4,1,10) 102.728 calculate D2E/DX2 analytically !
! A8 A(5,1,6) 106.4353 calculate D2E/DX2 analytically !
! A9 A(5,1,10) 55.5592 calculate D2E/DX2 analytically !
! A10 A(6,1,9) 158.0994 calculate D2E/DX2 analytically !
! A11 A(6,1,10) 147.6476 calculate D2E/DX2 analytically !
! A12 A(1,2,14) 116.255 calculate D2E/DX2 analytically !
! A13 A(1,2,17) 119.923 calculate D2E/DX2 analytically !
! A14 A(10,2,14) 81.6069 calculate D2E/DX2 analytically !
! A15 A(10,2,17) 123.7153 calculate D2E/DX2 analytically !
! A16 A(14,2,17) 119.9702 calculate D2E/DX2 analytically !
! A17 A(4,3,13) 116.2516 calculate D2E/DX2 analytically !
! A18 A(4,3,15) 119.9159 calculate D2E/DX2 analytically !
! A19 A(12,3,13) 81.6047 calculate D2E/DX2 analytically !
! A20 A(12,3,15) 123.7327 calculate D2E/DX2 analytically !
! A21 A(13,3,15) 119.9728 calculate D2E/DX2 analytically !
! A22 A(1,4,3) 113.5539 calculate D2E/DX2 analytically !
! A23 A(1,4,7) 109.9509 calculate D2E/DX2 analytically !
! A24 A(1,4,8) 109.0764 calculate D2E/DX2 analytically !
! A25 A(1,4,11) 88.8021 calculate D2E/DX2 analytically !
! A26 A(1,4,12) 102.7366 calculate D2E/DX2 analytically !
! A27 A(3,4,7) 110.0767 calculate D2E/DX2 analytically !
! A28 A(3,4,8) 107.4688 calculate D2E/DX2 analytically !
! A29 A(7,4,8) 106.4338 calculate D2E/DX2 analytically !
! A30 A(7,4,12) 55.5555 calculate D2E/DX2 analytically !
! A31 A(8,4,11) 158.1005 calculate D2E/DX2 analytically !
! A32 A(8,4,12) 147.6468 calculate D2E/DX2 analytically !
! A33 A(1,9,11) 91.2014 calculate D2E/DX2 analytically !
! A34 A(1,9,14) 49.3146 calculate D2E/DX2 analytically !
! A35 A(1,9,17) 54.705 calculate D2E/DX2 analytically !
! A36 A(1,9,20) 132.8518 calculate D2E/DX2 analytically !
! A37 A(2,9,5) 50.7245 calculate D2E/DX2 analytically !
! A38 A(2,9,11) 107.5782 calculate D2E/DX2 analytically !
! A39 A(2,9,20) 100.0227 calculate D2E/DX2 analytically !
! A40 A(5,9,10) 52.5382 calculate D2E/DX2 analytically !
! A41 A(5,9,11) 99.3066 calculate D2E/DX2 analytically !
! A42 A(5,9,14) 56.3043 calculate D2E/DX2 analytically !
! A43 A(5,9,17) 77.3501 calculate D2E/DX2 analytically !
! A44 A(5,9,20) 146.0757 calculate D2E/DX2 analytically !
! A45 A(10,9,11) 126.1459 calculate D2E/DX2 analytically !
! A46 A(10,9,14) 73.8986 calculate D2E/DX2 analytically !
! A47 A(10,9,17) 119.2303 calculate D2E/DX2 analytically !
! A48 A(10,9,20) 120.5075 calculate D2E/DX2 analytically !
! A49 A(11,9,14) 132.8048 calculate D2E/DX2 analytically !
! A50 A(11,9,17) 89.8826 calculate D2E/DX2 analytically !
! A51 A(11,9,20) 106.9985 calculate D2E/DX2 analytically !
! A52 A(14,9,17) 48.46 calculate D2E/DX2 analytically !
! A53 A(14,9,20) 89.8662 calculate D2E/DX2 analytically !
! A54 A(17,9,20) 81.5985 calculate D2E/DX2 analytically !
! A55 A(3,11,7) 50.7272 calculate D2E/DX2 analytically !
! A56 A(3,11,9) 107.5771 calculate D2E/DX2 analytically !
! A57 A(3,11,19) 100.0201 calculate D2E/DX2 analytically !
! A58 A(4,11,9) 91.2016 calculate D2E/DX2 analytically !
! A59 A(4,11,13) 49.3222 calculate D2E/DX2 analytically !
! A60 A(4,11,15) 54.7076 calculate D2E/DX2 analytically !
! A61 A(4,11,19) 132.8525 calculate D2E/DX2 analytically !
! A62 A(7,11,9) 99.3084 calculate D2E/DX2 analytically !
! A63 A(7,11,12) 52.5352 calculate D2E/DX2 analytically !
! A64 A(7,11,13) 56.3093 calculate D2E/DX2 analytically !
! A65 A(7,11,15) 77.3529 calculate D2E/DX2 analytically !
! A66 A(7,11,19) 146.0737 calculate D2E/DX2 analytically !
! A67 A(9,11,12) 126.144 calculate D2E/DX2 analytically !
! A68 A(9,11,13) 132.8109 calculate D2E/DX2 analytically !
! A69 A(9,11,15) 89.8768 calculate D2E/DX2 analytically !
! A70 A(9,11,19) 106.9996 calculate D2E/DX2 analytically !
! A71 A(12,11,13) 73.899 calculate D2E/DX2 analytically !
! A72 A(12,11,15) 119.235 calculate D2E/DX2 analytically !
! A73 A(12,11,19) 120.5086 calculate D2E/DX2 analytically !
! A74 A(13,11,15) 48.4684 calculate D2E/DX2 analytically !
! A75 A(13,11,19) 89.8593 calculate D2E/DX2 analytically !
! A76 A(15,11,19) 81.599 calculate D2E/DX2 analytically !
! A77 A(3,15,16) 120.7336 calculate D2E/DX2 analytically !
! A78 A(3,15,17) 118.2169 calculate D2E/DX2 analytically !
! A79 A(11,15,16) 118.7322 calculate D2E/DX2 analytically !
! A80 A(11,15,17) 90.1278 calculate D2E/DX2 analytically !
! A81 A(16,15,17) 120.325 calculate D2E/DX2 analytically !
! A82 A(2,17,15) 118.2112 calculate D2E/DX2 analytically !
! A83 A(2,17,18) 120.7348 calculate D2E/DX2 analytically !
! A84 A(9,17,15) 90.1128 calculate D2E/DX2 analytically !
! A85 A(9,17,18) 118.7346 calculate D2E/DX2 analytically !
! A86 A(15,17,18) 120.3297 calculate D2E/DX2 analytically !
! A87 A(11,19,21) 134.7629 calculate D2E/DX2 analytically !
! A88 A(11,19,23) 109.0161 calculate D2E/DX2 analytically !
! A89 A(21,19,23) 116.2188 calculate D2E/DX2 analytically !
! A90 A(9,20,22) 134.7621 calculate D2E/DX2 analytically !
! A91 A(9,20,23) 109.0161 calculate D2E/DX2 analytically !
! A92 A(22,20,23) 116.2197 calculate D2E/DX2 analytically !
! A93 A(19,23,20) 107.967 calculate D2E/DX2 analytically !
! D1 D(4,1,2,14) -169.8709 calculate D2E/DX2 analytically !
! D2 D(4,1,2,17) 32.2205 calculate D2E/DX2 analytically !
! D3 D(5,1,2,14) -46.1183 calculate D2E/DX2 analytically !
! D4 D(5,1,2,17) 155.9731 calculate D2E/DX2 analytically !
! D5 D(6,1,2,14) 69.3971 calculate D2E/DX2 analytically !
! D6 D(6,1,2,17) -88.5115 calculate D2E/DX2 analytically !
! D7 D(2,1,4,3) 0.0071 calculate D2E/DX2 analytically !
! D8 D(2,1,4,7) 123.8301 calculate D2E/DX2 analytically !
! D9 D(2,1,4,8) -119.8112 calculate D2E/DX2 analytically !
! D10 D(2,1,4,11) 47.2827 calculate D2E/DX2 analytically !
! D11 D(2,1,4,12) 66.1638 calculate D2E/DX2 analytically !
! D12 D(5,1,4,3) -123.8223 calculate D2E/DX2 analytically !
! D13 D(5,1,4,7) 0.0006 calculate D2E/DX2 analytically !
! D14 D(5,1,4,8) 116.3594 calculate D2E/DX2 analytically !
! D15 D(5,1,4,11) -76.5467 calculate D2E/DX2 analytically !
! D16 D(5,1,4,12) -57.6656 calculate D2E/DX2 analytically !
! D17 D(6,1,4,3) 119.817 calculate D2E/DX2 analytically !
! D18 D(6,1,4,7) -116.3601 calculate D2E/DX2 analytically !
! D19 D(6,1,4,8) -0.0013 calculate D2E/DX2 analytically !
! D20 D(6,1,4,11) 167.0926 calculate D2E/DX2 analytically !
! D21 D(6,1,4,12) -174.0263 calculate D2E/DX2 analytically !
! D22 D(9,1,4,3) -47.2763 calculate D2E/DX2 analytically !
! D23 D(9,1,4,7) 76.5467 calculate D2E/DX2 analytically !
! D24 D(9,1,4,8) -167.0946 calculate D2E/DX2 analytically !
! D25 D(9,1,4,11) -0.0007 calculate D2E/DX2 analytically !
! D26 D(9,1,4,12) 18.8804 calculate D2E/DX2 analytically !
! D27 D(10,1,4,3) -66.1549 calculate D2E/DX2 analytically !
! D28 D(10,1,4,7) 57.668 calculate D2E/DX2 analytically !
! D29 D(10,1,4,8) 174.0268 calculate D2E/DX2 analytically !
! D30 D(10,1,4,11) -18.8793 calculate D2E/DX2 analytically !
! D31 D(10,1,4,12) 0.0018 calculate D2E/DX2 analytically !
! D32 D(4,1,9,11) 0.0013 calculate D2E/DX2 analytically !
! D33 D(4,1,9,14) 151.4339 calculate D2E/DX2 analytically !
! D34 D(4,1,9,17) 89.0067 calculate D2E/DX2 analytically !
! D35 D(4,1,9,20) 114.7296 calculate D2E/DX2 analytically !
! D36 D(6,1,9,11) -145.5324 calculate D2E/DX2 analytically !
! D37 D(6,1,9,14) 5.9002 calculate D2E/DX2 analytically !
! D38 D(6,1,9,17) -56.527 calculate D2E/DX2 analytically !
! D39 D(6,1,9,20) -30.8042 calculate D2E/DX2 analytically !
! D40 D(9,2,10,1) -115.2537 calculate D2E/DX2 analytically !
! D41 D(1,2,17,15) -33.6866 calculate D2E/DX2 analytically !
! D42 D(1,2,17,18) 156.0322 calculate D2E/DX2 analytically !
! D43 D(10,2,17,15) 68.7269 calculate D2E/DX2 analytically !
! D44 D(10,2,17,18) -101.5543 calculate D2E/DX2 analytically !
! D45 D(14,2,17,15) 169.2273 calculate D2E/DX2 analytically !
! D46 D(14,2,17,18) -1.0539 calculate D2E/DX2 analytically !
! D47 D(13,3,4,1) 169.8809 calculate D2E/DX2 analytically !
! D48 D(13,3,4,7) 46.1264 calculate D2E/DX2 analytically !
! D49 D(13,3,4,8) -69.3914 calculate D2E/DX2 analytically !
! D50 D(15,3,4,1) -32.2315 calculate D2E/DX2 analytically !
! D51 D(15,3,4,7) -155.986 calculate D2E/DX2 analytically !
! D52 D(15,3,4,8) 88.4962 calculate D2E/DX2 analytically !
! D53 D(4,3,15,16) -156.0234 calculate D2E/DX2 analytically !
! D54 D(4,3,15,17) 33.6976 calculate D2E/DX2 analytically !
! D55 D(12,3,15,16) 101.5511 calculate D2E/DX2 analytically !
! D56 D(12,3,15,17) -68.7278 calculate D2E/DX2 analytically !
! D57 D(13,3,15,16) 1.0394 calculate D2E/DX2 analytically !
! D58 D(13,3,15,17) -169.2395 calculate D2E/DX2 analytically !
! D59 D(1,4,11,9) 0.0013 calculate D2E/DX2 analytically !
! D60 D(1,4,11,13) -151.4315 calculate D2E/DX2 analytically !
! D61 D(1,4,11,15) -88.9971 calculate D2E/DX2 analytically !
! D62 D(1,4,11,19) -114.7291 calculate D2E/DX2 analytically !
! D63 D(8,4,11,9) 145.5329 calculate D2E/DX2 analytically !
! D64 D(8,4,11,13) -5.8999 calculate D2E/DX2 analytically !
! D65 D(8,4,11,15) 56.5346 calculate D2E/DX2 analytically !
! D66 D(8,4,11,19) 30.8025 calculate D2E/DX2 analytically !
! D67 D(11,4,12,3) -55.4609 calculate D2E/DX2 analytically !
! D68 D(1,9,11,3) 29.1484 calculate D2E/DX2 analytically !
! D69 D(1,9,11,4) -0.0007 calculate D2E/DX2 analytically !
! D70 D(1,9,11,7) -22.4658 calculate D2E/DX2 analytically !
! D71 D(1,9,11,12) -72.4065 calculate D2E/DX2 analytically !
! D72 D(1,9,11,13) 29.6259 calculate D2E/DX2 analytically !
! D73 D(1,9,11,15) 54.6947 calculate D2E/DX2 analytically !
! D74 D(1,9,11,19) 135.8688 calculate D2E/DX2 analytically !
! D75 D(2,9,11,3) 0.0034 calculate D2E/DX2 analytically !
! D76 D(2,9,11,4) -29.1458 calculate D2E/DX2 analytically !
! D77 D(2,9,11,7) -51.6108 calculate D2E/DX2 analytically !
! D78 D(2,9,11,12) -101.5515 calculate D2E/DX2 analytically !
! D79 D(2,9,11,13) 0.4809 calculate D2E/DX2 analytically !
! D80 D(2,9,11,15) 25.5497 calculate D2E/DX2 analytically !
! D81 D(2,9,11,19) 106.7238 calculate D2E/DX2 analytically !
! D82 D(5,9,11,3) 51.6142 calculate D2E/DX2 analytically !
! D83 D(5,9,11,4) 22.465 calculate D2E/DX2 analytically !
! D84 D(5,9,11,7) 0.0 calculate D2E/DX2 analytically !
! D85 D(5,9,11,12) -49.9407 calculate D2E/DX2 analytically !
! D86 D(5,9,11,13) 52.0917 calculate D2E/DX2 analytically !
! D87 D(5,9,11,15) 77.1605 calculate D2E/DX2 analytically !
! D88 D(5,9,11,19) 158.3346 calculate D2E/DX2 analytically !
! D89 D(10,9,11,3) 101.5565 calculate D2E/DX2 analytically !
! D90 D(10,9,11,4) 72.4074 calculate D2E/DX2 analytically !
! D91 D(10,9,11,7) 49.9423 calculate D2E/DX2 analytically !
! D92 D(10,9,11,12) 0.0016 calculate D2E/DX2 analytically !
! D93 D(10,9,11,13) 102.034 calculate D2E/DX2 analytically !
! D94 D(10,9,11,15) 127.1028 calculate D2E/DX2 analytically !
! D95 D(10,9,11,19) -151.7231 calculate D2E/DX2 analytically !
! D96 D(14,9,11,3) -0.4715 calculate D2E/DX2 analytically !
! D97 D(14,9,11,4) -29.6207 calculate D2E/DX2 analytically !
! D98 D(14,9,11,7) -52.0858 calculate D2E/DX2 analytically !
! D99 D(14,9,11,12) -102.0264 calculate D2E/DX2 analytically !
! D100 D(14,9,11,13) 0.006 calculate D2E/DX2 analytically !
! D101 D(14,9,11,15) 25.0748 calculate D2E/DX2 analytically !
! D102 D(14,9,11,19) 106.2489 calculate D2E/DX2 analytically !
! D103 D(17,9,11,3) -25.5446 calculate D2E/DX2 analytically !
! D104 D(17,9,11,4) -54.6937 calculate D2E/DX2 analytically !
! D105 D(17,9,11,7) -77.1588 calculate D2E/DX2 analytically !
! D106 D(17,9,11,12) -127.0995 calculate D2E/DX2 analytically !
! D107 D(17,9,11,13) -25.0671 calculate D2E/DX2 analytically !
! D108 D(17,9,11,15) 0.0018 calculate D2E/DX2 analytically !
! D109 D(17,9,11,19) 81.1758 calculate D2E/DX2 analytically !
! D110 D(20,9,11,3) -106.7199 calculate D2E/DX2 analytically !
! D111 D(20,9,11,4) -135.8691 calculate D2E/DX2 analytically !
! D112 D(20,9,11,7) -158.3342 calculate D2E/DX2 analytically !
! D113 D(20,9,11,12) 151.7252 calculate D2E/DX2 analytically !
! D114 D(20,9,11,13) -106.2424 calculate D2E/DX2 analytically !
! D115 D(20,9,11,15) -81.1736 calculate D2E/DX2 analytically !
! D116 D(20,9,11,19) 0.0005 calculate D2E/DX2 analytically !
! D117 D(1,9,17,15) -91.5586 calculate D2E/DX2 analytically !
! D118 D(1,9,17,18) 143.2035 calculate D2E/DX2 analytically !
! D119 D(5,9,17,15) -99.5704 calculate D2E/DX2 analytically !
! D120 D(5,9,17,18) 135.1917 calculate D2E/DX2 analytically !
! D121 D(10,9,17,15) -132.4394 calculate D2E/DX2 analytically !
! D122 D(10,9,17,18) 102.3227 calculate D2E/DX2 analytically !
! D123 D(11,9,17,15) -0.0034 calculate D2E/DX2 analytically !
! D124 D(11,9,17,18) -125.2413 calculate D2E/DX2 analytically !
! D125 D(14,9,17,15) -155.46 calculate D2E/DX2 analytically !
! D126 D(14,9,17,18) 79.3021 calculate D2E/DX2 analytically !
! D127 D(20,9,17,15) 107.2033 calculate D2E/DX2 analytically !
! D128 D(20,9,17,18) -18.0345 calculate D2E/DX2 analytically !
! D129 D(1,9,20,22) 72.6351 calculate D2E/DX2 analytically !
! D130 D(1,9,20,23) -107.9469 calculate D2E/DX2 analytically !
! D131 D(2,9,20,22) 68.8981 calculate D2E/DX2 analytically !
! D132 D(2,9,20,23) -111.6839 calculate D2E/DX2 analytically !
! D133 D(5,9,20,22) 41.6597 calculate D2E/DX2 analytically !
! D134 D(5,9,20,23) -138.9224 calculate D2E/DX2 analytically !
! D135 D(10,9,20,22) -25.4544 calculate D2E/DX2 analytically !
! D136 D(10,9,20,23) 153.9635 calculate D2E/DX2 analytically !
! D137 D(11,9,20,22) -179.0944 calculate D2E/DX2 analytically !
! D138 D(11,9,20,23) 0.3235 calculate D2E/DX2 analytically !
! D139 D(14,9,20,22) 45.6843 calculate D2E/DX2 analytically !
! D140 D(14,9,20,23) -134.8978 calculate D2E/DX2 analytically !
! D141 D(17,9,20,22) 93.6176 calculate D2E/DX2 analytically !
! D142 D(17,9,20,23) -86.9644 calculate D2E/DX2 analytically !
! D143 D(4,11,15,16) -143.2026 calculate D2E/DX2 analytically !
! D144 D(4,11,15,17) 91.556 calculate D2E/DX2 analytically !
! D145 D(7,11,15,16) -135.1919 calculate D2E/DX2 analytically !
! D146 D(7,11,15,17) 99.5667 calculate D2E/DX2 analytically !
! D147 D(9,11,15,16) 125.238 calculate D2E/DX2 analytically !
! D148 D(9,11,15,17) -0.0034 calculate D2E/DX2 analytically !
! D149 D(12,11,15,16) -102.3303 calculate D2E/DX2 analytically !
! D150 D(12,11,15,17) 132.4282 calculate D2E/DX2 analytically !
! D151 D(13,11,15,16) -79.2953 calculate D2E/DX2 analytically !
! D152 D(13,11,15,17) 155.4633 calculate D2E/DX2 analytically !
! D153 D(19,11,15,16) 18.0292 calculate D2E/DX2 analytically !
! D154 D(19,11,15,17) -107.2122 calculate D2E/DX2 analytically !
! D155 D(3,11,19,21) -68.9017 calculate D2E/DX2 analytically !
! D156 D(3,11,19,23) 111.6812 calculate D2E/DX2 analytically !
! D157 D(4,11,19,21) -72.6348 calculate D2E/DX2 analytically !
! D158 D(4,11,19,23) 107.9481 calculate D2E/DX2 analytically !
! D159 D(7,11,19,21) -41.6575 calculate D2E/DX2 analytically !
! D160 D(7,11,19,23) 138.9254 calculate D2E/DX2 analytically !
! D161 D(9,11,19,21) 179.0928 calculate D2E/DX2 analytically !
! D162 D(9,11,19,23) -0.3243 calculate D2E/DX2 analytically !
! D163 D(12,11,19,21) 25.4527 calculate D2E/DX2 analytically !
! D164 D(12,11,19,23) -153.9644 calculate D2E/DX2 analytically !
! D165 D(13,11,19,21) -45.6819 calculate D2E/DX2 analytically !
! D166 D(13,11,19,23) 134.901 calculate D2E/DX2 analytically !
! D167 D(15,11,19,21) -93.6254 calculate D2E/DX2 analytically !
! D168 D(15,11,19,23) 86.9575 calculate D2E/DX2 analytically !
! D169 D(3,15,17,2) -0.006 calculate D2E/DX2 analytically !
! D170 D(3,15,17,9) 46.389 calculate D2E/DX2 analytically !
! D171 D(3,15,17,18) 170.3161 calculate D2E/DX2 analytically !
! D172 D(11,15,17,2) -46.3931 calculate D2E/DX2 analytically !
! D173 D(11,15,17,9) 0.0018 calculate D2E/DX2 analytically !
! D174 D(11,15,17,18) 123.9289 calculate D2E/DX2 analytically !
! D175 D(16,15,17,2) -170.3261 calculate D2E/DX2 analytically !
! D176 D(16,15,17,9) -123.9312 calculate D2E/DX2 analytically !
! D177 D(16,15,17,18) -0.0041 calculate D2E/DX2 analytically !
! D178 D(11,19,23,20) 0.5269 calculate D2E/DX2 analytically !
! D179 D(21,19,23,20) -179.0117 calculate D2E/DX2 analytically !
! D180 D(9,20,23,19) -0.5267 calculate D2E/DX2 analytically !
! D181 D(22,20,23,19) 179.0127 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.
Search for a saddle point of order 1.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.401685 0.761522 -0.515866
2 6 0 1.303396 1.357287 0.296867
3 6 0 1.303143 -1.357081 0.296744
4 6 0 2.401661 -0.761409 -0.515903
5 1 0 2.352516 1.144388 -1.569851
6 1 0 3.376235 1.129700 -0.088276
7 1 0 2.352496 -1.144361 -1.569805
8 1 0 3.376260 -1.129482 -0.088331
9 6 0 -0.277230 0.704210 -1.026060
10 1 0 0.142186 1.348909 -1.802633
11 6 0 -0.277169 -0.704333 -1.026045
12 1 0 0.142364 -1.349027 -1.802666
13 1 0 1.153144 -2.444277 0.191571
14 1 0 1.153365 2.444304 0.191633
15 6 0 0.846020 -0.698442 1.436003
16 1 0 0.348972 -1.254166 2.245636
17 6 0 0.846083 0.698737 1.436058
18 1 0 0.349051 1.254518 2.245660
19 6 0 -1.466797 -1.139771 -0.243147
20 6 0 -1.466913 1.139537 -0.243146
21 8 0 -1.949266 -2.219740 0.057976
22 8 0 -1.949465 2.219467 0.057983
23 8 0 -2.154773 -0.000147 0.218584
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.490540 0.000000
3 C 2.521033 2.714368 0.000000
4 C 1.522931 2.521042 1.490624 0.000000
5 H 1.122447 2.151886 3.292827 2.178367 0.000000
6 H 1.126115 2.120564 3.260372 2.170012 1.800911
7 H 2.178439 3.292919 2.151835 1.122398 2.288749
8 H 2.169903 3.260240 2.120825 1.126117 2.900593
9 C 2.727667 2.162180 2.914843 3.095925 2.721218
10 H 2.665732 2.399246 3.616295 3.348782 2.231944
11 C 3.096009 2.915229 2.161768 2.727568 3.260174
12 H 3.348851 3.616652 2.398958 2.665610 3.340074
13 H 3.512331 3.805989 1.102522 2.211641 4.173681
14 H 2.211473 1.102356 3.805787 3.512185 2.496111
15 C 2.891605 2.394336 1.393082 2.496782 3.834150
16 H 3.987797 3.395337 2.172375 3.475980 4.932058
17 C 2.496767 1.393046 2.394437 2.891712 3.391671
18 H 3.475972 2.172356 3.395441 3.987907 4.310931
19 C 4.319078 3.768405 2.830420 3.896475 4.643778
20 C 3.896578 2.830837 3.767996 4.319011 4.043292
21 O 5.305468 4.840661 3.373330 4.624568 5.698465
22 O 4.624652 3.373651 4.840265 5.305399 4.723629
23 O 4.677699 3.715870 3.715450 4.677615 4.982381
6 7 8 9 10
6 H 0.000000
7 H 2.900745 0.000000
8 H 2.259182 1.800855 0.000000
9 C 3.795825 3.260112 4.194014 0.000000
10 H 3.666899 3.340071 4.420463 1.092983 0.000000
11 C 4.194097 2.721109 3.795735 1.408543 2.234894
12 H 4.420536 2.231769 3.666774 2.234941 2.697936
13 H 4.218264 2.496131 2.597937 3.666274 4.403084
14 H 2.597630 4.173619 4.218007 2.560724 2.489874
15 C 3.473833 3.391635 2.985214 3.048094 3.895612
16 H 4.504918 4.310888 3.824581 3.864112 4.817390
17 C 2.985128 3.834253 3.473894 2.706268 3.377471
18 H 3.824484 4.932158 4.504994 3.376273 4.054674
19 C 5.350648 4.043147 4.845542 2.329868 3.348783
20 C 4.845633 4.643716 5.350583 1.489232 2.250563
21 O 6.292940 4.723480 5.437949 3.538406 4.535558
22 O 5.438020 5.698412 6.292870 2.503502 2.931683
23 O 5.653562 4.982272 5.653488 2.360175 3.343844
11 12 13 14 15
11 C 0.000000
12 H 1.093059 0.000000
13 H 2.560428 2.489625 0.000000
14 H 3.666482 4.403262 4.888581 0.000000
15 C 2.706154 3.377480 2.165842 3.394079 0.000000
16 H 3.376132 4.054681 2.506440 4.306351 1.100633
17 C 3.048319 3.895881 3.394344 2.165645 1.397179
18 H 3.864364 4.817688 4.306615 2.506300 2.171768
19 C 1.489211 2.250619 2.958852 4.460928 2.891961
20 C 2.329867 3.348855 4.460650 2.959275 3.398142
21 O 2.503491 2.931731 3.113393 5.603346 3.467986
22 O 3.538404 4.535627 5.603083 3.113835 4.269411
23 O 2.360165 3.343915 4.113006 4.113375 3.312776
16 17 18 19 20
16 H 0.000000
17 C 2.171720 0.000000
18 H 2.508684 1.100632 0.000000
19 C 3.082880 3.398419 3.901805 0.000000
20 C 3.901447 2.892054 3.083034 2.279307 0.000000
21 O 3.316638 4.269729 4.705177 1.220567 3.407063
22 O 4.704760 3.467967 3.316660 3.407070 1.220567
23 O 3.456912 3.312977 3.457218 1.408989 1.408981
21 22 23
21 O 0.000000
22 O 4.439207 0.000000
23 O 2.234864 2.234868 0.000000
Stoichiometry C10H10O3
Framework group C1[X(C10H10O3)]
Deg. of freedom 63
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 -2.401763 -0.761227 -0.515891
2 6 0 -1.303551 -1.357133 0.296843
3 6 0 -1.302949 1.357235 0.296720
4 6 0 -2.401543 0.761705 -0.515928
5 1 0 -2.352644 -1.144099 -1.569876
6 1 0 -3.376361 -1.129278 -0.088301
7 1 0 -2.352329 1.144650 -1.569829
8 1 0 -3.376095 1.129903 -0.088355
9 6 0 0.277159 -0.704259 -1.026084
10 1 0 -0.142340 -1.348905 -1.802657
11 6 0 0.277279 0.704284 -1.026070
12 1 0 -0.142171 1.349032 -1.802691
13 1 0 -1.152810 2.444411 0.191547
14 1 0 -1.153661 -2.444169 0.191609
15 6 0 -0.845911 0.698537 1.435978
16 1 0 -0.348791 1.254197 2.245612
17 6 0 -0.846153 -0.698642 1.436033
18 1 0 -0.349193 -1.254487 2.245636
19 6 0 1.466963 1.139568 -0.243172
20 6 0 1.466786 -1.139740 -0.243170
21 8 0 1.949571 2.219474 0.057951
22 8 0 1.949198 -2.219733 0.057958
23 8 0 2.154793 -0.000144 0.218560
---------------------------------------------------------------------
Rotational constants (GHZ): 1.2578154 0.8581894 0.6509999
Standard basis: VSTO-6G (5D, 7F)
There are 62 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
62 basis functions, 372 primitive gaussians, 62 cartesian basis functions
34 alpha electrons 34 beta electrons
nuclear repulsion energy 468.6296732156 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 62 RedAO= F NBF= 62
NBsUse= 62 1.00D-04 NBFU= 62
Initial guess read from the checkpoint file: chk.chk
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess 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)
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)
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.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=899243.
SCF Done: E(RAM1) = -0.515048029752E-01 A.U. after 2 cycles
Convg = 0.8833D-09 -V/T = 0.9989
Range of M.O.s used for correlation: 1 62
NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0
NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFDir/FoFCou used for L=0 through L=1.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
IDoAtm=11111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Electric field/nuclear overlap derivatives assumed to be zero.
Keep J ints in memory in canonical form, NReq=811133.
There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5.
LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00
AX will form 72 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.93D-01
LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.29D-02
LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02
LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.63D-03
LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04
LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04
LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05
LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.46D-06
LinEq1: Iter= 9 NonCon= 11 RMS=5.93D-08 Max=7.52D-07
LinEq1: Iter= 10 NonCon= 1 RMS=9.91D-09 Max=1.04D-07
LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.52D-09
Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations.
Isotropic polarizability for W= 0.000000 100.94 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 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)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -1.55276 -1.45887 -1.44114 -1.36645 -1.22981
Alpha occ. eigenvalues -- -1.19323 -1.18302 -0.96999 -0.89293 -0.87036
Alpha occ. eigenvalues -- -0.83217 -0.81046 -0.68080 -0.66068 -0.64852
Alpha occ. eigenvalues -- -0.64366 -0.62921 -0.60027 -0.58562 -0.57162
Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54050 -0.52974 -0.52508
Alpha occ. eigenvalues -- -0.48003 -0.47291 -0.45832 -0.45296 -0.44567
Alpha occ. eigenvalues -- -0.42900 -0.42333 -0.36842 -0.34509
Alpha virt. eigenvalues -- -0.03567 -0.02013 0.02870 0.05603 0.06852
Alpha virt. eigenvalues -- 0.06915 0.09392 0.10660 0.11412 0.11628
Alpha virt. eigenvalues -- 0.11752 0.12816 0.13411 0.13822 0.14165
Alpha virt. eigenvalues -- 0.14321 0.14625 0.15075 0.15204 0.15540
Alpha virt. eigenvalues -- 0.15824 0.16196 0.17500 0.18342 0.19149
Alpha virt. eigenvalues -- 0.19772 0.22913 0.23249
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.140060 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.083275 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 4.083362 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 4.140042 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.909889 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900621
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.909901 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.900627 0.000000 0.000000 0.000000 0.000000
9 C 0.000000 0.000000 4.207012 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.826745 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 4.206876 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826737
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 14 15 16 17 18
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.861267 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.861287 0.000000 0.000000 0.000000 0.000000
15 C 0.000000 0.000000 4.150355 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.847285 0.000000 0.000000
17 C 0.000000 0.000000 0.000000 0.000000 4.150389 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847270
19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 20 21 22 23
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000
17 C 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 3.678872 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 3.678870 0.000000 0.000000 0.000000
21 O 0.000000 0.000000 6.265276 0.000000 0.000000
22 O 0.000000 0.000000 0.000000 6.265285 0.000000
23 O 0.000000 0.000000 0.000000 0.000000 6.258695
Mulliken atomic charges:
1
1 C -0.140060
2 C -0.083275
3 C -0.083362
4 C -0.140042
5 H 0.090111
6 H 0.099379
7 H 0.090099
8 H 0.099373
9 C -0.207012
10 H 0.173255
11 C -0.206876
12 H 0.173263
13 H 0.138733
14 H 0.138713
15 C -0.150355
16 H 0.152715
17 C -0.150389
18 H 0.152730
19 C 0.321128
20 C 0.321130
21 O -0.265276
22 O -0.265285
23 O -0.258695
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.049429
2 C 0.055439
3 C 0.055371
4 C 0.049430
9 C -0.033757
11 C -0.033613
15 C 0.002359
17 C 0.002341
19 C 0.321128
20 C 0.321130
21 O -0.265276
22 O -0.265285
23 O -0.258695
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 C -0.042001
2 C -0.065828
3 C -0.066220
4 C -0.041894
5 H 0.036094
6 H 0.050507
7 H 0.036072
8 H 0.050492
9 C -0.151231
10 H 0.116798
11 C -0.150871
12 H 0.116802
13 H 0.098131
14 H 0.098082
15 C -0.188901
16 H 0.147441
17 C -0.189135
18 H 0.147459
19 C 1.115044
20 C 1.115136
21 O -0.711053
22 O -0.711083
23 O -0.809843
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.044600
2 C 0.032254
3 C 0.031911
4 C 0.044671
5 H 0.000000
6 H 0.000000
7 H 0.000000
8 H 0.000000
9 C -0.034433
10 H 0.000000
11 C -0.034069
12 H 0.000000
13 H 0.000000
14 H 0.000000
15 C -0.041461
16 H 0.000000
17 C -0.041676
18 H 0.000000
19 C 1.115044
20 C 1.115136
21 O -0.711053
22 O -0.711083
23 O -0.809843
Sum of APT charges= 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -5.8581 Y= 0.0007 Z= -1.9275 Tot= 6.1670
N-N= 4.686296732156D+02 E-N=-8.394629161458D+02 KE=-4.711714619168D+01
Exact polarizability: 98.602 0.006 121.585 -0.863 -0.001 82.624
Approx polarizability: 66.343 0.008 116.011 -0.838 -0.001 72.224
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 --- -807.1405 -0.8736 -0.2615 -0.0104 0.8959 1.7321
Low frequencies --- 2.4989 62.4809 111.7886
****** 1 imaginary frequencies (negative Signs) ******
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- -807.1405 62.4808 111.7886
Red. masses -- 6.7048 4.3338 6.7998
Frc consts -- 2.5736 0.0100 0.0501
IR Inten -- 71.1692 1.5322 3.4375
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07
2 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05
3 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05
4 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07
5 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06
6 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17
7 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06
8 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17
9 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17
10 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17
11 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17
12 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17
13 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07
14 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07
15 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11
16 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17
17 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11
18 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17
19 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01
20 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01
21 8 -0.01 0.00 0.00 0.02 -0.05 0.19 -0.20 0.01 0.15
22 8 -0.01 0.00 0.00 -0.02 -0.05 -0.19 -0.21 -0.01 0.15
23 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10
4 5 6
A A A
Frequencies -- 113.7112 166.4242 188.0485
Red. masses -- 7.1783 15.5191 2.2293
Frc consts -- 0.0547 0.2532 0.0464
IR Inten -- 0.2344 0.9924 0.4166
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12
2 6 -0.11 0.07 0.06 0.02 0.00 -0.01 -0.09 -0.05 0.03
3 6 0.11 0.07 -0.06 0.02 0.00 -0.01 0.09 -0.05 -0.03
4 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12
5 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18
6 1 -0.07 0.16 -0.11 0.01 0.00 0.04 -0.11 0.24 0.37
7 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18
8 1 0.07 0.16 0.12 0.01 0.00 0.04 0.11 0.24 -0.37
9 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00
10 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04
11 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00
12 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04
13 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03
14 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03
15 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00
16 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02
17 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00
18 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02
19 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00
20 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00
21 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01
22 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01
23 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00
7 8 9
A A A
Frequencies -- 221.9145 241.3291 340.3939
Red. masses -- 4.0746 3.2155 3.0428
Frc consts -- 0.1182 0.1103 0.2077
IR Inten -- 4.6991 0.6183 0.4158
Atom AN X Y Z X Y Z X Y Z
1 6 0.22 0.00 -0.07 -0.02 0.07 0.06 -0.07 0.00 0.11
2 6 0.10 0.00 0.09 0.16 0.08 -0.15 0.08 0.03 -0.07
3 6 0.10 0.00 0.09 -0.16 0.08 0.15 0.08 -0.03 -0.07
4 6 0.22 0.00 -0.07 0.02 0.07 -0.06 -0.07 0.00 0.11
5 1 0.36 0.00 -0.06 -0.28 -0.01 0.08 -0.28 -0.01 0.11
6 1 0.15 0.01 -0.21 0.09 0.13 0.35 0.03 0.00 0.33
7 1 0.36 0.00 -0.06 0.28 -0.01 -0.08 -0.28 0.01 0.11
8 1 0.15 -0.01 -0.22 -0.08 0.13 -0.35 0.03 0.00 0.34
9 6 -0.02 0.00 -0.07 0.00 -0.07 0.01 0.09 0.00 -0.14
10 1 -0.04 -0.01 -0.05 0.08 -0.06 -0.05 0.07 0.00 -0.13
11 6 -0.02 0.00 -0.07 0.00 -0.07 -0.01 0.09 0.00 -0.14
12 1 -0.04 0.01 -0.05 -0.08 -0.06 0.05 0.07 0.00 -0.13
13 1 0.14 0.00 0.11 -0.16 0.08 0.20 0.21 -0.06 -0.15
14 1 0.14 0.00 0.11 0.16 0.08 -0.20 0.21 0.06 -0.15
15 6 -0.09 0.00 0.17 -0.12 0.02 0.08 -0.15 0.00 0.05
16 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14
17 6 -0.09 0.00 0.17 0.12 0.02 -0.08 -0.15 0.00 0.05
18 1 -0.24 0.00 0.26 0.23 0.00 -0.17 -0.31 0.00 0.14
19 6 -0.05 0.00 -0.05 -0.03 -0.05 -0.02 0.04 0.00 -0.06
20 6 -0.05 0.00 -0.05 0.03 -0.05 0.02 0.04 0.00 -0.06
21 8 -0.10 0.02 -0.05 -0.05 -0.03 -0.04 0.03 -0.02 0.04
22 8 -0.10 -0.02 -0.05 0.05 -0.03 0.04 0.03 0.02 0.04
23 8 -0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 0.03
10 11 12
A A A
Frequencies -- 392.2947 447.4636 492.3490
Red. masses -- 10.8426 7.7039 2.1141
Frc consts -- 0.9831 0.9088 0.3019
IR Inten -- 18.4896 0.2176 0.3127
Atom AN X Y Z X Y Z X Y Z
1 6 0.05 0.00 -0.05 0.00 0.04 0.03 0.01 -0.01 0.01
2 6 -0.03 -0.01 0.06 -0.06 0.00 0.07 0.09 0.03 -0.06
3 6 -0.03 0.01 0.06 0.06 0.00 -0.07 -0.09 0.03 0.06
4 6 0.05 0.00 -0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01
5 1 0.17 0.01 -0.05 0.03 0.01 0.04 -0.14 -0.04 0.02
6 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 0.09 -0.01 0.19
7 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02
8 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19
9 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 0.01 -0.02
10 1 -0.20 0.01 -0.11 0.08 0.18 -0.37 0.03 0.05 -0.07
11 6 -0.17 0.02 -0.10 -0.20 0.02 0.32 0.00 0.01 0.02
12 1 -0.20 -0.01 -0.11 -0.08 0.18 0.37 -0.03 0.05 0.07
13 1 -0.10 0.02 0.12 0.02 0.02 -0.02 -0.13 0.03 0.06
14 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 0.13 0.03 -0.06
15 6 0.04 0.00 0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08
16 1 0.07 0.00 0.01 -0.11 0.06 0.02 0.53 -0.06 -0.26
17 6 0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 0.08
18 1 0.07 0.00 0.01 0.11 0.06 -0.02 -0.53 -0.06 0.26
19 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 -0.01 -0.01 0.02
20 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.01 -0.01 -0.02
21 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02
22 8 0.32 0.28 0.22 0.03 0.01 0.16 0.01 0.00 0.02
23 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00
13 14 15
A A A
Frequencies -- 549.6822 583.2642 600.6053
Red. masses -- 6.4141 5.5394 5.4350
Frc consts -- 1.1419 1.1103 1.1551
IR Inten -- 11.8761 0.8277 0.8006
Atom AN X Y Z X Y Z X Y Z
1 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 -0.15 0.03 -0.11
2 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 -0.05 0.31 0.02
3 6 0.04 0.02 0.04 0.09 0.06 0.12 -0.05 -0.31 0.02
4 6 0.06 -0.09 0.06 0.18 -0.20 0.12 -0.15 -0.03 -0.11
5 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 0.11 -0.03 -0.08
6 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 -0.16 -0.13 -0.28
7 1 0.04 -0.05 0.07 0.28 -0.17 0.12 0.11 0.03 -0.08
8 1 0.08 -0.10 0.12 0.19 -0.14 0.08 -0.16 0.13 -0.28
9 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 0.04 -0.01 -0.05
10 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 0.06 0.00 -0.06
11 6 0.19 0.13 0.01 -0.06 -0.05 0.02 0.04 0.01 -0.05
12 1 0.32 0.33 0.11 -0.12 -0.09 0.01 0.06 0.00 -0.06
13 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 -0.07 -0.30 0.00
14 1 0.03 0.02 0.02 0.06 0.06 0.06 -0.07 0.30 0.00
15 6 0.01 0.06 0.06 0.10 0.18 0.17 0.11 -0.02 0.19
16 1 -0.05 0.02 0.12 0.09 0.04 0.26 0.15 0.19 0.01
17 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 0.11 0.02 0.19
18 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 0.15 -0.19 0.01
19 6 0.23 -0.13 0.04 -0.09 0.04 0.00 0.07 0.00 -0.08
20 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 0.07 0.00 -0.08
21 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 -0.02 0.01 0.02
22 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 -0.02 -0.01 0.02
23 8 0.00 -0.20 0.00 0.00 0.06 0.00 -0.01 0.00 0.06
16 17 18
A A A
Frequencies -- 677.9130 698.3441 732.2727
Red. masses -- 7.2780 12.1383 5.9075
Frc consts -- 1.9707 3.4878 1.8664
IR Inten -- 6.6475 1.4022 5.9339
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02
2 6 -0.03 -0.11 0.02 0.00 0.02 0.00 0.03 -0.01 -0.02
3 6 -0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02
4 6 0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02
5 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03
6 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01
7 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03
8 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01
9 6 -0.05 -0.03 0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11
10 1 -0.31 0.09 0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20
11 6 -0.05 0.03 0.11 0.11 0.03 0.04 0.22 -0.17 -0.11
12 1 -0.31 -0.09 0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20
13 1 -0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12
14 1 -0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12
15 6 -0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01
16 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 0.00 0.01
17 6 -0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01
18 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01
19 6 0.26 0.04 -0.36 -0.06 0.39 0.06 -0.09 0.05 0.31
20 6 0.26 -0.04 -0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31
21 8 -0.05 0.06 0.09 0.13 0.37 0.06 0.09 0.10 -0.03
22 8 -0.05 -0.06 0.09 0.13 -0.37 0.06 -0.09 0.10 0.03
23 8 -0.13 0.00 0.18 -0.33 0.00 -0.26 0.00 0.02 0.00
19 20 21
A A A
Frequencies -- 773.3856 800.3839 802.0497
Red. masses -- 6.3626 1.2581 1.1396
Frc consts -- 2.2422 0.4749 0.4319
IR Inten -- 2.2947 0.7319 62.7773
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02
2 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00
3 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00
4 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02
5 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.07 -0.01
6 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.11
7 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.07 -0.01
8 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.11
9 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03
10 1 -0.19 0.26 0.34 0.23 0.03 -0.18 -0.08 0.01 0.06
11 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03
12 1 0.19 0.26 -0.34 0.23 -0.03 -0.18 -0.08 -0.01 0.06
13 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27
14 1 0.13 0.05 -0.13 -0.06 -0.05 0.03 0.39 0.08 -0.27
15 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01
16 1 -0.04 -0.03 0.00 -0.11 -0.02 0.06 0.41 -0.06 -0.22
17 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01
18 1 0.04 -0.03 -0.01 -0.11 0.02 0.06 0.41 0.06 -0.22
19 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01
20 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01
21 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00
22 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00
23 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00
22 23 24
A A A
Frequencies -- 879.9275 896.0699 974.1520
Red. masses -- 1.5273 1.1394 1.6015
Frc consts -- 0.6967 0.5391 0.8954
IR Inten -- 1.6668 15.6604 0.2192
Atom AN X Y Z X Y Z X Y Z
1 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01
2 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01
3 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01
4 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01
5 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02
6 1 0.15 0.02 0.20 0.01 0.11 0.09 0.12 0.03 0.15
7 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02
8 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14
9 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01
10 1 -0.01 0.06 0.00 0.35 0.09 -0.31 -0.29 -0.15 0.30
11 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01
12 1 0.02 0.06 -0.01 0.35 -0.09 -0.31 0.30 -0.15 -0.31
13 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14
14 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14
15 6 -0.01 0.05 0.08 -0.05 -0.01 0.03 0.10 0.04 0.03
16 1 0.18 0.01 -0.01 0.35 -0.05 -0.18 -0.22 0.05 0.22
17 6 0.01 0.05 -0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03
18 1 -0.17 0.01 0.01 0.35 0.05 -0.18 0.22 0.05 -0.21
19 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00
20 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00
21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00
22 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00
23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00
25 26 27
A A A
Frequencies -- 981.0016 983.0042 995.3157
Red. masses -- 1.3117 1.4230 1.8940
Frc consts -- 0.7438 0.8101 1.1055
IR Inten -- 1.7788 6.1451 0.0713
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 -0.03 -0.03 0.01 -0.01 -0.01 0.00 -0.04 -0.08
2 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00
3 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00
4 6 -0.01 0.03 -0.03 -0.01 -0.01 0.01 0.00 -0.04 0.08
5 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.25 -0.06 -0.08
6 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14
7 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08
8 1 -0.07 -0.16 0.01 -0.04 -0.02 -0.06 -0.12 -0.13 -0.14
9 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04
10 1 0.25 0.18 -0.27 0.22 0.12 -0.22 -0.33 -0.15 0.31
11 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04
12 1 0.24 -0.18 -0.26 -0.22 0.11 0.22 0.34 -0.15 -0.32
13 1 0.38 -0.05 -0.23 0.20 -0.03 -0.15 0.27 0.06 -0.14
14 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14
15 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08
16 1 -0.18 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02
17 6 0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08
18 1 -0.19 -0.01 0.15 0.48 0.03 -0.26 0.09 -0.08 0.02
19 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01
20 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01
21 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00
22 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00
23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00
28 29 30
A A A
Frequencies -- 1058.8196 1060.4523 1071.4628
Red. masses -- 2.1786 1.6515 1.9841
Frc consts -- 1.4390 1.0942 1.3421
IR Inten -- 1.7611 2.3188 7.1902
Atom AN X Y Z X Y Z X Y Z
1 6 0.10 0.14 0.07 -0.01 -0.01 0.12 0.03 0.00 -0.04
2 6 -0.07 0.07 -0.02 0.03 0.05 -0.04 -0.04 0.01 0.02
3 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 0.04 0.01 -0.02
4 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 -0.02 0.00 0.04
5 1 0.07 0.18 0.04 0.40 -0.13 0.16 -0.11 -0.04 -0.02
6 1 0.08 0.17 0.08 -0.10 -0.07 -0.19 0.09 0.00 0.15
7 1 0.09 -0.17 0.04 -0.40 -0.13 -0.16 0.11 -0.04 0.02
8 1 0.07 -0.17 0.08 0.11 -0.08 0.20 -0.09 0.00 -0.15
9 6 0.03 0.01 0.05 0.05 0.02 0.00 0.06 0.03 0.09
10 1 0.05 0.20 -0.11 -0.05 -0.19 0.22 0.56 -0.30 0.08
11 6 0.03 -0.02 0.05 -0.04 0.02 0.01 -0.06 0.03 -0.09
12 1 0.05 -0.19 -0.11 0.06 -0.19 -0.23 -0.56 -0.30 -0.08
13 1 -0.25 -0.09 -0.45 0.21 -0.01 -0.08 -0.04 0.03 0.04
14 1 -0.25 0.09 -0.45 -0.22 -0.01 0.07 0.04 0.03 -0.04
15 6 -0.01 0.02 -0.02 0.05 0.00 0.04 -0.02 0.00 0.00
16 1 -0.09 0.16 -0.08 0.03 -0.20 0.17 0.03 -0.02 -0.02
17 6 -0.01 -0.02 -0.02 -0.05 -0.01 -0.04 0.02 0.00 0.00
18 1 -0.08 -0.16 -0.08 -0.03 -0.20 -0.18 -0.03 -0.02 0.02
19 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.03 0.03 0.05
20 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.03 0.03 -0.05
21 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 0.06 0.00
22 8 -0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 0.06 0.00
23 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.16 0.00
31 32 33
A A A
Frequencies -- 1094.2243 1099.5902 1099.7055
Red. masses -- 1.6274 2.2687 1.7835
Frc consts -- 1.1480 1.6162 1.2708
IR Inten -- 5.1901 7.8246 13.9831
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 -0.03 -0.02 -0.02 -0.02 -0.01 0.10 -0.01 0.01
2 6 0.03 0.00 0.00 0.01 -0.01 0.00 -0.10 0.08 0.03
3 6 0.03 0.00 0.00 -0.01 -0.01 0.00 0.10 0.08 -0.03
4 6 -0.03 0.03 -0.02 0.00 0.02 0.00 -0.11 -0.01 -0.02
5 1 -0.06 0.05 -0.05 0.00 -0.01 0.00 0.08 -0.25 0.10
6 1 0.06 -0.19 0.01 -0.01 -0.01 0.01 0.23 -0.18 0.23
7 1 -0.06 -0.05 -0.05 0.01 0.06 0.02 -0.08 -0.25 -0.10
8 1 0.06 0.19 0.01 0.03 0.04 0.05 -0.23 -0.18 -0.22
9 6 0.11 0.03 0.07 0.12 -0.01 0.09 -0.03 -0.02 0.01
10 1 -0.27 0.55 -0.16 0.42 -0.44 0.29 0.04 0.09 -0.12
11 6 0.11 -0.03 0.07 0.12 0.01 0.09 0.05 -0.02 0.00
12 1 -0.27 -0.55 -0.16 0.42 0.42 0.27 0.01 0.15 0.16
13 1 -0.03 0.03 0.16 0.04 -0.01 0.04 -0.04 0.11 0.16
14 1 -0.03 -0.03 0.16 0.03 -0.01 0.06 0.05 0.11 -0.15
15 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05
16 1 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.14 -0.34 0.19
17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05
18 1 0.02 0.03 0.01 0.01 0.04 0.02 -0.14 -0.34 -0.19
19 6 -0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 -0.02 0.00
20 6 -0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 -0.01 0.00
21 8 -0.02 -0.06 -0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00
22 8 -0.02 0.06 -0.02 -0.04 0.06 -0.02 0.00 -0.01 0.00
23 8 -0.03 0.00 -0.03 -0.16 0.00 -0.10 -0.01 0.06 -0.01
34 35 36
A A A
Frequencies -- 1165.4667 1170.7262 1182.0591
Red. masses -- 1.2124 1.1504 1.2218
Frc consts -- 0.9703 0.9290 1.0058
IR Inten -- 1.6719 1.5615 0.7428
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02
2 6 0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 0.01
3 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01
4 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02
5 1 0.26 -0.35 0.18 0.05 -0.41 0.09 0.00 0.11 -0.03
6 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11
7 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03
8 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 0.12 0.14 0.11
9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00
10 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04
11 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00
12 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04
13 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34
14 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.34
15 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04
16 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25
17 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04
18 1 -0.03 0.01 -0.05 -0.01 -0.06 -0.02 -0.13 -0.38 -0.25
19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
37 38 39
A A A
Frequencies -- 1201.5872 1204.1568 1208.8848
Red. masses -- 1.4150 1.1555 3.0245
Frc consts -- 1.2037 0.9871 2.6042
IR Inten -- 1.1251 34.8104 232.4234
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 0.02 -0.01 0.00
2 6 0.03 -0.08 -0.02 -0.01 -0.01 -0.02 -0.02 0.00 0.00
3 6 0.03 0.08 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00
4 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00
5 1 -0.02 -0.08 0.01 0.06 -0.20 0.06 0.02 -0.13 0.04
6 1 -0.13 0.12 -0.13 0.01 0.01 0.00 0.03 -0.04 0.01
7 1 -0.02 0.07 0.01 -0.06 -0.21 -0.06 -0.02 -0.13 -0.04
8 1 -0.13 -0.11 -0.13 -0.01 0.01 0.00 -0.03 -0.04 -0.01
9 6 0.02 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.05 -0.02
10 1 -0.07 -0.01 0.04 0.04 -0.08 0.06 -0.32 0.33 -0.15
11 6 0.02 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.05 0.02
12 1 -0.07 0.00 0.04 -0.04 -0.08 -0.06 0.32 0.33 0.15
13 1 -0.14 0.09 -0.15 0.33 -0.01 0.46 0.19 0.00 0.32
14 1 -0.14 -0.09 -0.16 -0.32 -0.01 -0.46 -0.19 0.00 -0.31
15 6 0.02 0.05 0.07 0.01 0.01 0.00 0.00 0.01 0.00
16 1 -0.04 0.56 -0.24 -0.06 0.30 -0.15 -0.02 0.15 -0.08
17 6 0.02 -0.05 0.07 -0.01 0.02 0.00 0.00 0.01 0.00
18 1 -0.04 -0.56 -0.24 0.06 0.30 0.15 0.02 0.15 0.08
19 6 0.00 0.00 0.00 0.03 -0.03 0.02 -0.12 0.14 -0.10
20 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.12 0.14 0.10
21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.01
22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.01
23 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.25 0.00
40 41 42
A A A
Frequencies -- 1240.4358 1306.6540 1335.7086
Red. masses -- 1.1162 2.8427 1.3216
Frc consts -- 1.0119 2.8596 1.3892
IR Inten -- 2.6833 10.9278 0.0585
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00
2 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 -0.06
3 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 0.06
4 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00
5 1 -0.25 0.39 -0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10
6 1 -0.19 0.35 -0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07
7 1 -0.25 -0.39 -0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10
8 1 -0.19 -0.35 -0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07
9 6 0.02 -0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01
10 1 -0.03 0.00 0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01
11 6 0.02 0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01
12 1 -0.03 0.00 0.02 0.23 0.56 0.17 0.03 0.04 0.01
13 1 0.17 0.01 0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30
14 1 0.17 -0.01 0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30
15 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.06 0.04
16 1 0.02 -0.04 0.03 0.01 -0.08 0.05 -0.07 0.39 -0.22
17 6 0.01 0.01 0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04
18 1 0.02 0.04 0.04 -0.01 -0.08 -0.05 0.07 0.39 0.22
19 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00
20 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00
21 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00
22 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00
23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00
43 44 45
A A A
Frequencies -- 1391.4218 1391.4640 1403.8563
Red. masses -- 8.0265 1.1136 1.4369
Frc consts -- 9.1558 1.2704 1.6685
IR Inten -- 207.5643 2.7538 10.4768
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 0.00 0.01 -0.03 -0.05 -0.02 -0.08 0.08 -0.05
2 6 0.00 0.01 0.01 -0.01 0.02 -0.01 0.02 -0.04 0.00
3 6 0.00 -0.01 0.01 0.01 0.02 0.01 0.02 0.04 0.00
4 6 0.02 0.01 0.01 0.03 -0.05 0.02 -0.08 -0.08 -0.06
5 1 -0.18 -0.07 0.02 0.43 0.24 -0.08 0.48 0.12 -0.03
6 1 -0.03 -0.10 -0.16 0.07 0.25 0.41 0.11 0.17 0.41
7 1 -0.13 0.04 0.01 -0.44 0.24 0.08 0.48 -0.11 -0.03
8 1 -0.02 0.07 -0.11 -0.07 0.25 -0.41 0.11 -0.17 0.42
9 6 -0.12 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01
10 1 -0.23 0.24 -0.18 -0.03 0.02 0.00 -0.04 0.02 0.00
11 6 -0.12 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01
12 1 -0.23 -0.24 -0.18 0.03 0.01 0.00 -0.04 -0.02 0.00
13 1 -0.03 -0.01 -0.02 0.02 0.01 0.01 0.10 0.04 0.10
14 1 -0.03 0.01 -0.02 -0.02 0.01 -0.01 0.10 -0.04 0.10
15 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.02 0.02
16 1 0.00 -0.01 -0.01 -0.01 0.04 -0.03 0.01 0.04 0.00
17 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.02
18 1 0.00 0.01 -0.01 0.01 0.04 0.03 0.01 -0.04 0.00
19 6 0.34 -0.22 0.24 0.00 0.00 0.00 0.02 -0.01 0.01
20 6 0.34 0.22 0.24 0.00 0.00 0.00 0.02 0.01 0.01
21 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
22 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
23 8 -0.28 0.00 -0.18 0.00 0.00 0.00 -0.01 0.00 -0.01
46 47 48
A A A
Frequencies -- 1408.2733 1441.3225 1479.9537
Red. masses -- 2.0944 2.3158 5.6538
Frc consts -- 2.4473 2.8345 7.2961
IR Inten -- 1.5403 3.1130 98.0361
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 -0.05 0.00 -0.02
2 6 0.02 -0.05 0.01 -0.07 0.08 -0.04 0.15 0.06 0.07
3 6 0.03 0.05 0.01 0.07 0.08 0.04 0.15 -0.06 0.07
4 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 -0.05 0.00 -0.02
5 1 -0.21 -0.37 0.16 -0.26 0.36 -0.10 -0.08 0.10 -0.05
6 1 0.05 -0.34 -0.25 -0.17 0.30 -0.19 -0.13 0.16 -0.09
7 1 -0.21 0.37 0.16 0.26 0.35 0.10 -0.08 -0.10 -0.05
8 1 0.05 0.34 -0.25 0.17 0.30 0.19 -0.13 -0.16 -0.09
9 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 0.04
10 1 0.02 -0.01 0.00 0.00 0.01 -0.01 0.43 0.07 0.01
11 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 0.04
12 1 0.02 0.01 0.00 0.00 0.01 0.01 0.43 -0.07 0.01
13 1 0.18 0.04 0.16 -0.01 0.07 -0.06 -0.12 -0.01 0.11
14 1 0.18 -0.04 0.16 0.01 0.07 0.05 -0.12 0.01 0.11
15 6 0.00 0.01 0.00 0.01 -0.05 0.04 -0.04 0.14 -0.08
16 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 -0.05 0.06 -0.01
17 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 -0.04 -0.14 -0.08
18 1 0.00 -0.07 -0.03 0.03 0.24 0.13 -0.05 -0.06 -0.01
19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03
20 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03
21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01
22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01
23 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00
49 50 51
A A A
Frequencies -- 1545.0129 1672.5717 1695.3751
Red. masses -- 4.5378 9.5409 8.4321
Frc consts -- 6.3821 15.7256 14.2796
IR Inten -- 2.7936 13.5584 18.2484
Atom AN X Y Z X Y Z X Y Z
1 6 0.06 -0.03 0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06
2 6 -0.15 -0.01 -0.23 0.12 0.13 0.17 0.21 0.14 0.34
3 6 -0.15 0.01 -0.23 0.12 -0.13 0.17 -0.21 0.13 -0.34
4 6 0.06 0.03 0.06 -0.03 0.01 -0.01 0.07 0.01 0.06
5 1 0.10 -0.13 0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04
6 1 0.05 -0.09 0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04
7 1 0.10 0.13 0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04
8 1 0.05 0.09 0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04
9 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 -0.02 -0.01 0.00
10 1 0.01 0.01 0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04
11 6 -0.01 -0.06 0.00 -0.01 0.33 0.03 0.02 0.00 0.00
12 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04
13 1 0.19 0.05 0.34 0.04 -0.10 0.12 0.11 0.15 0.08
14 1 0.19 -0.05 0.34 0.04 0.10 0.12 -0.11 0.15 -0.08
15 6 0.05 0.24 0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31
16 1 0.13 -0.15 0.32 -0.02 0.02 0.06 0.04 0.30 0.00
17 6 0.05 -0.24 0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31
18 1 0.13 0.15 0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00
19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00
20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00
21 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00
22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00
23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00
52 53 54
A A A
Frequencies -- 2099.3558 2175.7702 2985.5658
Red. masses -- 13.1577 12.8776 1.0862
Frc consts -- 34.1667 35.9178 5.7043
IR Inten -- 616.7227 199.9563 0.5082
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 -0.04 0.00 0.05
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 0.04 0.00 -0.05
5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39
6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20
7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39
8 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20
9 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00
10 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00
11 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00
12 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00
13 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00
14 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00
15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 1 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00
19 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00
20 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00
21 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00
22 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00
23 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00
55 56 57
A A A
Frequencies -- 3008.0828 3078.4220 3079.3382
Red. masses -- 1.0926 1.0490 1.0520
Frc consts -- 5.8248 5.8572 5.8771
IR Inten -- 11.2929 6.2781 2.0867
Atom AN X Y Z X Y Z X Y Z
1 6 -0.04 0.00 0.05 -0.03 -0.02 -0.03 0.02 0.02 0.02
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 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.03 0.03 -0.03
5 1 0.00 -0.14 -0.36 -0.04 0.21 0.61 0.03 -0.16 -0.46
6 1 0.51 0.20 -0.21 0.38 0.13 -0.19 -0.32 -0.11 0.15
7 1 0.00 0.14 -0.36 -0.03 -0.17 0.48 -0.04 -0.21 0.60
8 1 0.51 -0.20 -0.21 0.29 -0.10 -0.15 0.40 -0.14 -0.19
9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00
14 1 0.00 0.01 0.00 0.00 -0.01 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 1 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 0.01 0.00 0.00 0.00
19 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
58 59 60
A A A
Frequencies -- 3163.7355 3165.2023 3179.4885
Red. masses -- 1.0784 1.0777 1.0779
Frc consts -- 6.3599 6.3611 6.4198
IR Inten -- 43.8065 16.7235 45.4114
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 -0.03 0.00 0.01 -0.07 -0.01 0.00 -0.01 0.00
3 6 -0.01 -0.07 0.01 0.00 0.03 0.00 0.00 -0.01 0.00
4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00
6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
7 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00
8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 1 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00
11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 1 0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00
13 1 0.13 0.89 -0.09 -0.05 -0.34 0.03 0.02 0.15 -0.02
14 1 -0.05 0.34 0.03 -0.13 0.89 0.09 -0.02 0.16 0.02
15 6 0.01 0.01 0.01 0.00 0.00 -0.01 -0.02 -0.03 -0.04
16 1 -0.09 -0.11 -0.15 0.05 0.05 0.07 0.31 0.35 0.51
17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.03 0.04
18 1 0.03 -0.03 0.05 0.11 -0.12 0.18 -0.30 0.34 -0.51
19 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
61 62 63
A A A
Frequencies -- 3189.8538 3219.5166 3226.3491
Red. masses -- 1.0868 1.0806 1.0874
Frc consts -- 6.5152 6.5991 6.6692
IR Inten -- 74.2230 52.8132 86.1043
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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 6 0.00 -0.02 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 6 0.00 0.00 0.00 0.02 0.03 0.04 -0.02 -0.04 -0.04
10 1 0.01 0.02 0.02 -0.26 -0.40 -0.48 0.28 0.43 0.52
11 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.03 -0.04
12 1 0.01 -0.02 0.02 0.29 -0.43 0.52 0.26 -0.40 0.48
13 1 0.02 0.17 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00
14 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.03 0.00
15 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00
16 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02
17 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00
18 1 0.30 -0.35 0.50 0.00 0.00 -0.01 -0.01 0.01 -0.02
19 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 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 1 and mass 1.00783
Atom 6 has atomic number 1 and mass 1.00783
Atom 7 has atomic number 1 and mass 1.00783
Atom 8 has atomic number 1 and mass 1.00783
Atom 9 has atomic number 6 and mass 12.00000
Atom 10 has atomic number 1 and mass 1.00783
Atom 11 has atomic number 6 and mass 12.00000
Atom 12 has atomic number 1 and mass 1.00783
Atom 13 has atomic number 1 and mass 1.00783
Atom 14 has atomic number 1 and mass 1.00783
Atom 15 has atomic number 6 and mass 12.00000
Atom 16 has atomic number 1 and mass 1.00783
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 6 and mass 12.00000
Atom 20 has atomic number 6 and mass 12.00000
Atom 21 has atomic number 8 and mass 15.99491
Atom 22 has atomic number 8 and mass 15.99491
Atom 23 has atomic number 8 and mass 15.99491
Molecular mass: 178.06299 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 1434.822012102.963692772.26031
X 0.99985 0.00000 0.01756
Y 0.00000 1.00000 0.00005
Z -0.01756 -0.00005 0.99985
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.06037 0.04119 0.03124
Rotational constants (GHZ): 1.25782 0.85819 0.65100
1 imaginary frequencies ignored.
Zero-point vibrational energy 485716.4 (Joules/Mol)
116.08900 (Kcal/Mol)
Warning -- explicit consideration of 14 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 89.90 160.84 163.60 239.45 270.56
(Kelvin) 319.29 347.22 489.75 564.42 643.80
708.38 790.87 839.19 864.14 975.36
1004.76 1053.58 1112.73 1151.57 1153.97
1266.02 1289.24 1401.59 1411.44 1414.32
1432.04 1523.40 1525.75 1541.59 1574.34
1582.06 1582.23 1676.84 1684.41 1700.72
1728.81 1732.51 1739.31 1784.71 1879.98
1921.78 2001.94 2002.00 2019.83 2026.19
2073.74 2129.32 2222.93 2406.45 2439.26
3020.50 3130.44 4295.56 4327.95 4429.16
4430.48 4551.90 4554.01 4574.57 4589.48
4632.16 4641.99
Zero-point correction= 0.185000 (Hartree/Particle)
Thermal correction to Energy= 0.195188
Thermal correction to Enthalpy= 0.196132
Thermal correction to Gibbs Free Energy= 0.148858
Sum of electronic and zero-point Energies= 0.133495
Sum of electronic and thermal Energies= 0.143683
Sum of electronic and thermal Enthalpies= 0.144627
Sum of electronic and thermal Free Energies= 0.097353
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 122.482 39.443 99.497
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 41.438
Rotational 0.889 2.981 30.504
Vibrational 120.705 33.481 27.555
Vibration 1 0.597 1.972 4.377
Vibration 2 0.607 1.940 3.238
Vibration 3 0.607 1.938 3.205
Vibration 4 0.624 1.884 2.475
Vibration 5 0.633 1.856 2.247
Vibration 6 0.648 1.808 1.943
Vibration 7 0.658 1.777 1.793
Vibration 8 0.720 1.595 1.210
Vibration 9 0.760 1.487 0.991
Vibration 10 0.807 1.366 0.803
Vibration 11 0.848 1.267 0.678
Vibration 12 0.905 1.140 0.545
Vibration 13 0.940 1.068 0.479
Vibration 14 0.959 1.031 0.449
Q Log10(Q) Ln(Q)
Total Bot 0.339070D-68 -68.469711 -157.657335
Total V=0 0.420740D+17 16.624014 38.278207
Vib (Bot) 0.350667D-82 -82.455105 -189.859895
Vib (Bot) 1 0.330409D+01 0.519052 1.195160
Vib (Bot) 2 0.183143D+01 0.262791 0.605099
Vib (Bot) 3 0.179971D+01 0.255203 0.587627
Vib (Bot) 4 0.121232D+01 0.083616 0.192533
Vib (Bot) 5 0.106505D+01 0.027372 0.063025
Vib (Bot) 6 0.890633D+00 -0.050301 -0.115822
Vib (Bot) 7 0.812011D+00 -0.090438 -0.208241
Vib (Bot) 8 0.545365D+00 -0.263313 -0.606300
Vib (Bot) 9 0.456891D+00 -0.340188 -0.783311
Vib (Bot) 10 0.384031D+00 -0.415634 -0.957033
Vib (Bot) 11 0.336074D+00 -0.473565 -1.090423
Vib (Bot) 12 0.285584D+00 -0.544266 -1.253219
Vib (Bot) 13 0.260403D+00 -0.584354 -1.345525
Vib (Bot) 14 0.248461D+00 -0.604742 -1.392471
Vib (V=0) 0.435131D+03 2.638620 6.075647
Vib (V=0) 1 0.384171D+01 0.584524 1.345916
Vib (V=0) 2 0.239846D+01 0.379932 0.874827
Vib (V=0) 3 0.236788D+01 0.374359 0.861994
Vib (V=0) 4 0.181138D+01 0.258009 0.594088
Vib (V=0) 5 0.167658D+01 0.224424 0.516756
Vib (V=0) 6 0.152139D+01 0.182239 0.419621
Vib (V=0) 7 0.145360D+01 0.162446 0.374046
Vib (V=0) 8 0.123988D+01 0.093380 0.215015
Vib (V=0) 9 0.117731D+01 0.070891 0.163232
Vib (V=0) 10 0.113046D+01 0.053255 0.122625
Vib (V=0) 11 0.110245D+01 0.042359 0.097535
Vib (V=0) 12 0.107581D+01 0.031736 0.073075
Vib (V=0) 13 0.106375D+01 0.026838 0.061797
Vib (V=0) 14 0.105833D+01 0.024621 0.056692
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.933933D+08 7.970316 18.352330
Rotational 0.103533D+07 6.015078 13.850230
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000008521 0.000025776 -0.000012106
2 6 -0.000030539 0.000031725 -0.000125567
3 6 0.000027304 -0.000095617 -0.000118302
4 6 -0.000024802 -0.000032501 0.000047513
5 1 -0.000004062 0.000001164 0.000008653
6 1 0.000003524 -0.000009027 0.000002197
7 1 -0.000001824 0.000002142 -0.000021764
8 1 -0.000015136 -0.000006701 0.000013289
9 6 0.000059587 0.000098447 0.000027106
10 1 -0.000025175 -0.000026170 0.000013815
11 6 0.000106584 -0.000111808 -0.000006869
12 1 -0.000052401 0.000054573 0.000039386
13 1 0.000012474 0.000100092 0.000015079
14 1 -0.000000382 0.000011713 -0.000001637
15 6 -0.000030889 0.000032738 0.000071786
16 1 0.000005700 -0.000009953 -0.000000169
17 6 -0.000023373 -0.000066599 0.000065997
18 1 0.000007404 0.000004432 0.000001592
19 6 -0.000028378 0.000037594 -0.000007673
20 6 0.000000198 -0.000036886 -0.000019178
21 8 0.000000514 0.000003302 0.000003123
22 8 -0.000002211 -0.000002893 0.000003843
23 8 0.000007360 -0.000005544 -0.000000113
-------------------------------------------------------------------
Cartesian Forces: Max 0.000125567 RMS 0.000042665
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000073858 RMS 0.000009927
Search for a saddle point.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- -0.03026 0.00035 0.00142 0.00269 0.00341
Eigenvalues --- 0.00407 0.00525 0.00557 0.00747 0.00788
Eigenvalues --- 0.00795 0.01015 0.01059 0.01180 0.01239
Eigenvalues --- 0.01252 0.01554 0.01652 0.01718 0.01722
Eigenvalues --- 0.01812 0.02178 0.02211 0.02316 0.02393
Eigenvalues --- 0.03049 0.03168 0.04186 0.04267 0.04566
Eigenvalues --- 0.04729 0.05363 0.06432 0.06439 0.08582
Eigenvalues --- 0.08868 0.08969 0.12744 0.13191 0.18670
Eigenvalues --- 0.18786 0.22074 0.22182 0.25033 0.25982
Eigenvalues --- 0.26432 0.27699 0.27772 0.30491 0.32464
Eigenvalues --- 0.33000 0.33456 0.34062 0.34542 0.35441
Eigenvalues --- 0.36555 0.38323 0.39632 0.41082 0.52756
Eigenvalues --- 0.64334 1.17459 1.18072
Eigenvectors required to have negative eigenvalues:
R7 R12 R24 R28 R13
1 -0.33873 -0.33690 -0.21714 -0.21471 -0.15654
R8 R5 R18 D41 D54
1 -0.15395 -0.13235 -0.13187 -0.13133 0.13063
Angle between quadratic step and forces= 90.12 degrees.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00008900 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.81671 0.00000 0.00000 -0.00002 -0.00002 2.81670
R2 2.87792 0.00003 0.00000 0.00007 0.00007 2.87799
R3 2.12112 0.00000 0.00000 -0.00003 -0.00003 2.12108
R4 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805
R5 5.15454 -0.00001 0.00000 0.00031 0.00031 5.15485
R6 5.03750 0.00000 0.00000 0.00006 0.00006 5.03756
R7 4.08593 -0.00002 0.00000 0.00039 0.00039 4.08632
R8 4.53392 -0.00002 0.00000 0.00008 0.00008 4.53400
R9 2.08315 0.00001 0.00000 0.00002 0.00002 2.08317
R10 2.63248 0.00006 0.00000 0.00001 0.00001 2.63249
R11 2.81687 -0.00003 0.00000 -0.00018 -0.00018 2.81670
R12 4.08515 0.00000 0.00000 0.00117 0.00117 4.08632
R13 4.53337 -0.00002 0.00000 0.00063 0.00063 4.53400
R14 2.08347 -0.00007 0.00000 -0.00030 -0.00030 2.08317
R15 2.63254 0.00005 0.00000 -0.00006 -0.00006 2.63249
R16 2.12103 0.00002 0.00000 0.00006 0.00006 2.12108
R17 2.12805 -0.00001 0.00000 0.00000 0.00000 2.12805
R18 5.15436 -0.00001 0.00000 0.00049 0.00049 5.15485
R19 5.03727 -0.00001 0.00000 0.00029 0.00029 5.03756
R20 5.14236 0.00000 0.00000 0.00012 0.00012 5.14247
R21 5.14215 -0.00001 0.00000 0.00032 0.00032 5.14247
R22 2.06544 -0.00002 0.00000 -0.00010 -0.00010 2.06534
R23 2.66176 0.00002 0.00000 -0.00010 -0.00010 2.66166
R24 4.83907 -0.00001 0.00000 0.00018 0.00018 4.83925
R25 5.11410 0.00001 0.00000 0.00027 0.00027 5.11437
R26 2.81424 -0.00001 0.00000 0.00000 0.00000 2.81424
R27 2.06558 -0.00006 0.00000 -0.00025 -0.00025 2.06534
R28 4.83851 -0.00003 0.00000 0.00075 0.00075 4.83925
R29 5.11389 0.00002 0.00000 0.00048 0.00048 5.11437
R30 2.81420 0.00001 0.00000 0.00003 0.00003 2.81424
R31 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989
R32 2.64029 -0.00001 0.00000 0.00012 0.00012 2.64040
R33 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989
R34 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654
R35 2.66260 -0.00002 0.00000 -0.00005 -0.00005 2.66255
R36 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654
R37 2.66259 -0.00001 0.00000 -0.00004 -0.00004 2.66255
A1 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199
A2 1.92132 -0.00001 0.00000 -0.00002 -0.00002 1.92130
A3 1.87544 0.00001 0.00000 0.00002 0.00002 1.87546
A4 1.91886 0.00001 0.00000 0.00004 0.00004 1.91890
A5 1.90389 0.00000 0.00000 -0.00012 -0.00012 1.90377
A6 1.54976 0.00000 0.00000 0.00005 0.00005 1.54981
A7 1.79294 0.00000 0.00000 0.00005 0.00005 1.79299
A8 1.85765 0.00000 0.00000 0.00006 0.00006 1.85771
A9 0.96969 0.00000 0.00000 -0.00003 -0.00003 0.96966
A10 2.75935 0.00000 0.00000 0.00007 0.00007 2.75943
A11 2.57694 0.00001 0.00000 0.00007 0.00007 2.57700
A12 2.02903 0.00001 0.00000 0.00004 0.00004 2.02907
A13 2.09305 -0.00002 0.00000 -0.00003 -0.00003 2.09302
A14 1.42431 0.00001 0.00000 -0.00005 -0.00005 1.42425
A15 2.15924 0.00000 0.00000 -0.00007 -0.00007 2.15917
A16 2.09388 0.00000 0.00000 0.00004 0.00004 2.09392
A17 2.02897 0.00001 0.00000 0.00010 0.00010 2.02907
A18 2.09293 0.00000 0.00000 0.00010 0.00010 2.09302
A19 1.42427 0.00002 0.00000 -0.00002 -0.00002 1.42425
A20 2.15954 -0.00002 0.00000 -0.00037 -0.00037 2.15917
A21 2.09392 -0.00001 0.00000 0.00000 0.00000 2.09392
A22 1.98189 0.00001 0.00000 0.00011 0.00011 1.98199
A23 1.91900 -0.00001 0.00000 -0.00011 -0.00011 1.91890
A24 1.90374 0.00001 0.00000 0.00003 0.00003 1.90377
A25 1.54989 0.00000 0.00000 -0.00008 -0.00008 1.54981
A26 1.79309 -0.00001 0.00000 -0.00010 -0.00010 1.79299
A27 1.92120 0.00000 0.00000 0.00010 0.00010 1.92130
A28 1.87568 -0.00001 0.00000 -0.00022 -0.00022 1.87546
A29 1.85762 0.00000 0.00000 0.00009 0.00009 1.85771
A30 0.96963 0.00001 0.00000 0.00003 0.00003 0.96966
A31 2.75937 -0.00001 0.00000 0.00005 0.00005 2.75943
A32 2.57692 0.00001 0.00000 0.00008 0.00008 2.57700
A33 1.59176 0.00000 0.00000 0.00002 0.00002 1.59178
A34 0.86070 0.00000 0.00000 -0.00004 -0.00004 0.86067
A35 0.95478 0.00001 0.00000 -0.00007 -0.00007 0.95472
A36 2.31870 0.00000 0.00000 -0.00005 -0.00005 2.31865
A37 0.88531 0.00000 0.00000 -0.00005 -0.00005 0.88526
A38 1.87759 0.00000 0.00000 -0.00002 -0.00002 1.87757
A39 1.74573 0.00001 0.00000 -0.00001 -0.00001 1.74572
A40 0.91696 0.00000 0.00000 -0.00007 -0.00007 0.91689
A41 1.73323 0.00000 0.00000 0.00001 0.00001 1.73324
A42 0.98270 0.00000 0.00000 -0.00004 -0.00004 0.98266
A43 1.35001 0.00001 0.00000 -0.00009 -0.00009 1.34993
A44 2.54950 0.00001 0.00000 -0.00005 -0.00005 2.54945
A45 2.20166 0.00000 0.00000 0.00004 0.00004 2.20170
A46 1.28977 0.00000 0.00000 -0.00009 -0.00009 1.28968
A47 2.08096 0.00001 0.00000 -0.00014 -0.00014 2.08082
A48 2.10325 0.00000 0.00000 0.00004 0.00004 2.10329
A49 2.31788 0.00001 0.00000 -0.00003 -0.00003 2.31785
A50 1.56875 -0.00001 0.00000 -0.00003 -0.00003 1.56872
A51 1.86748 -0.00001 0.00000 0.00000 0.00000 1.86748
A52 0.84579 0.00001 0.00000 -0.00003 -0.00003 0.84576
A53 1.56846 0.00000 0.00000 -0.00002 -0.00002 1.56844
A54 1.42416 0.00000 0.00000 0.00003 0.00003 1.42419
A55 0.88536 0.00000 0.00000 -0.00010 -0.00010 0.88525
A56 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757
A57 1.74568 0.00001 0.00000 0.00004 0.00004 1.74572
A58 1.59177 0.00000 0.00000 0.00001 0.00001 1.59178
A59 0.86084 -0.00001 0.00000 -0.00017 -0.00017 0.86067
A60 0.95483 0.00000 0.00000 -0.00011 -0.00011 0.95472
A61 2.31871 0.00000 0.00000 -0.00006 -0.00006 2.31865
A62 1.73326 0.00000 0.00000 -0.00002 -0.00002 1.73324
A63 0.91691 0.00000 0.00000 -0.00002 -0.00002 0.91689
A64 0.98278 -0.00001 0.00000 -0.00012 -0.00012 0.98266
A65 1.35006 0.00001 0.00000 -0.00013 -0.00013 1.34993
A66 2.54947 0.00001 0.00000 -0.00002 -0.00002 2.54945
A67 2.20163 0.00000 0.00000 0.00008 0.00008 2.20170
A68 2.31799 -0.00001 0.00000 -0.00014 -0.00014 2.31785
A69 1.56865 0.00000 0.00000 0.00007 0.00007 1.56872
A70 1.86750 -0.00001 0.00000 -0.00002 -0.00002 1.86748
A71 1.28978 0.00001 0.00000 -0.00010 -0.00010 1.28968
A72 2.08104 0.00001 0.00000 -0.00023 -0.00023 2.08082
A73 2.10327 0.00001 0.00000 0.00002 0.00002 2.10329
A74 0.84593 -0.00001 0.00000 -0.00017 -0.00017 0.84576
A75 1.56834 0.00001 0.00000 0.00010 0.00010 1.56844
A76 1.42417 0.00000 0.00000 0.00002 0.00002 1.42419
A77 2.10720 0.00000 0.00000 -0.00004 -0.00004 2.10716
A78 2.06327 -0.00001 0.00000 -0.00001 -0.00001 2.06326
A79 2.07227 0.00000 0.00000 -0.00006 -0.00006 2.07221
A80 1.57303 0.00000 0.00000 -0.00015 -0.00015 1.57287
A81 2.10007 0.00000 0.00000 0.00006 0.00006 2.10013
A82 2.06318 0.00001 0.00000 0.00009 0.00009 2.06326
A83 2.10722 0.00000 0.00000 -0.00006 -0.00006 2.10716
A84 1.57276 0.00001 0.00000 0.00011 0.00011 1.57287
A85 2.07231 0.00000 0.00000 -0.00010 -0.00010 2.07220
A86 2.10015 0.00000 0.00000 -0.00002 -0.00002 2.10013
A87 2.35206 0.00000 0.00000 -0.00002 -0.00002 2.35203
A88 1.90269 0.00000 0.00000 0.00003 0.00003 1.90272
A89 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02839
A90 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203
A91 1.90269 0.00001 0.00000 0.00003 0.00003 1.90272
A92 2.02842 -0.00001 0.00000 -0.00002 -0.00002 2.02839
A93 1.88438 0.00000 0.00000 -0.00005 -0.00005 1.88433
D1 -2.96481 0.00000 0.00000 0.00001 0.00001 -2.96480
D2 0.56235 0.00000 0.00000 -0.00015 -0.00015 0.56220
D3 -0.80492 0.00000 0.00000 0.00006 0.00006 -0.80486
D4 2.72224 0.00000 0.00000 -0.00010 -0.00010 2.72214
D5 1.21121 0.00000 0.00000 0.00013 0.00013 1.21134
D6 -1.54482 0.00000 0.00000 -0.00003 -0.00003 -1.54484
D7 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000
D8 2.16124 0.00000 0.00000 0.00000 0.00000 2.16125
D9 -2.09110 0.00000 0.00000 0.00007 0.00007 -2.09103
D10 0.82524 0.00000 0.00000 0.00009 0.00009 0.82533
D11 1.15478 -0.00001 0.00000 0.00000 0.00000 1.15478
D12 -2.16111 0.00000 0.00000 -0.00014 -0.00014 -2.16125
D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000
D14 2.03085 0.00001 0.00000 0.00005 0.00005 2.03091
D15 -1.33599 0.00000 0.00000 0.00008 0.00008 -1.33591
D16 -1.00646 0.00000 0.00000 -0.00001 -0.00001 -1.00647
D17 2.09120 0.00000 0.00000 -0.00017 -0.00017 2.09103
D18 -2.03087 0.00000 0.00000 -0.00004 -0.00004 -2.03091
D19 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000
D20 2.91632 0.00000 0.00000 0.00005 0.00005 2.91636
D21 -3.03733 -0.00001 0.00000 -0.00004 -0.00004 -3.03737
D22 -0.82513 0.00000 0.00000 -0.00021 -0.00021 -0.82533
D23 1.33599 0.00000 0.00000 -0.00008 -0.00008 1.33591
D24 -2.91635 0.00001 0.00000 -0.00001 -0.00001 -2.91637
D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000
D26 0.32953 0.00000 0.00000 -0.00008 -0.00008 0.32945
D27 -1.15462 0.00001 0.00000 -0.00016 -0.00016 -1.15478
D28 1.00650 0.00001 0.00000 -0.00003 -0.00003 1.00647
D29 3.03734 0.00001 0.00000 0.00003 0.00003 3.03737
D30 -0.32951 0.00001 0.00000 0.00006 0.00006 -0.32945
D31 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000
D32 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000
D33 2.64302 0.00000 0.00000 -0.00005 -0.00005 2.64297
D34 1.55346 -0.00001 0.00000 -0.00007 -0.00007 1.55339
D35 2.00241 -0.00001 0.00000 -0.00003 -0.00003 2.00238
D36 -2.54002 0.00000 0.00000 0.00002 0.00002 -2.54000
D37 0.10298 0.00001 0.00000 -0.00001 -0.00001 0.10297
D38 -0.98658 0.00000 0.00000 -0.00003 -0.00003 -0.98661
D39 -0.53763 0.00000 0.00000 0.00001 0.00001 -0.53762
D40 -2.01156 0.00000 0.00000 -0.00003 -0.00003 -2.01159
D41 -0.58794 0.00000 0.00000 0.00017 0.00017 -0.58778
D42 2.72328 0.00000 0.00000 0.00011 0.00011 2.72338
D43 1.19951 -0.00001 0.00000 0.00009 0.00009 1.19960
D44 -1.77246 0.00000 0.00000 0.00004 0.00004 -1.77242
D45 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357
D46 -0.01839 0.00000 0.00000 -0.00005 -0.00005 -0.01845
D47 2.96498 0.00000 0.00000 -0.00019 -0.00019 2.96480
D48 0.80506 0.00001 0.00000 -0.00020 -0.00020 0.80486
D49 -1.21111 0.00001 0.00000 -0.00023 -0.00023 -1.21134
D50 -0.56255 -0.00001 0.00000 0.00034 0.00034 -0.56220
D51 -2.72247 0.00000 0.00000 0.00033 0.00033 -2.72214
D52 1.54455 0.00000 0.00000 0.00029 0.00029 1.54484
D53 -2.72312 0.00000 0.00000 -0.00026 -0.00026 -2.72339
D54 0.58813 0.00000 0.00000 -0.00036 -0.00036 0.58778
D55 1.77240 0.00000 0.00000 0.00002 0.00002 1.77242
D56 -1.19953 0.00000 0.00000 -0.00008 -0.00008 -1.19960
D57 0.01814 0.00000 0.00000 0.00031 0.00031 0.01845
D58 -2.95379 0.00000 0.00000 0.00021 0.00021 -2.95357
D59 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000
D60 -2.64298 0.00000 0.00000 0.00001 0.00001 -2.64297
D61 -1.55329 -0.00001 0.00000 -0.00010 -0.00010 -1.55339
D62 -2.00240 0.00000 0.00000 0.00002 0.00002 -2.00238
D63 2.54003 0.00000 0.00000 -0.00003 -0.00003 2.54000
D64 -0.10297 0.00000 0.00000 0.00001 0.00001 -0.10296
D65 0.98671 0.00000 0.00000 -0.00010 -0.00010 0.98661
D66 0.53761 0.00000 0.00000 0.00001 0.00001 0.53762
D67 -0.96797 -0.00001 0.00000 -0.00028 -0.00028 -0.96825
D68 0.50874 0.00000 0.00000 -0.00009 -0.00009 0.50865
D69 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000
D70 -0.39210 0.00000 0.00000 0.00002 0.00002 -0.39208
D71 -1.26373 -0.00001 0.00000 0.00010 0.00010 -1.26363
D72 0.51707 0.00000 0.00000 -0.00010 -0.00010 0.51696
D73 0.95460 0.00000 0.00000 -0.00010 -0.00010 0.95450
D74 2.37136 0.00000 0.00000 -0.00005 -0.00005 2.37130
D75 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000
D76 -0.50869 0.00001 0.00000 0.00004 0.00004 -0.50865
D77 -0.90078 0.00000 0.00000 0.00005 0.00005 -0.90073
D78 -1.77241 0.00000 0.00000 0.00013 0.00013 -1.77228
D79 0.00839 0.00000 0.00000 -0.00008 -0.00008 0.00832
D80 0.44593 0.00001 0.00000 -0.00007 -0.00007 0.44586
D81 1.86268 0.00001 0.00000 -0.00003 -0.00003 1.86265
D82 0.90084 0.00000 0.00000 -0.00011 -0.00011 0.90073
D83 0.39209 0.00000 0.00000 -0.00001 -0.00001 0.39208
D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D85 -0.87163 -0.00001 0.00000 0.00007 0.00007 -0.87155
D86 0.90917 0.00000 0.00000 -0.00013 -0.00013 0.90904
D87 1.34671 0.00000 0.00000 -0.00012 -0.00012 1.34658
D88 2.76346 0.00000 0.00000 -0.00008 -0.00008 2.76338
D89 1.77250 0.00000 0.00000 -0.00021 -0.00021 1.77228
D90 1.26375 0.00001 0.00000 -0.00011 -0.00011 1.26363
D91 0.87166 0.00000 0.00000 -0.00010 -0.00010 0.87156
D92 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000
D93 1.78083 0.00000 0.00000 -0.00023 -0.00023 1.78060
D94 2.21836 0.00001 0.00000 -0.00022 -0.00022 2.21814
D95 -2.64807 0.00001 0.00000 -0.00018 -0.00018 -2.64825
D96 -0.00823 0.00000 0.00000 -0.00009 -0.00009 -0.00832
D97 -0.51698 0.00000 0.00000 0.00001 0.00001 -0.51696
D98 -0.90907 0.00000 0.00000 0.00003 0.00003 -0.90904
D99 -1.78070 -0.00001 0.00000 0.00010 0.00010 -1.78060
D100 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000
D101 0.43764 0.00001 0.00000 -0.00010 -0.00010 0.43754
D102 1.85439 0.00000 0.00000 -0.00005 -0.00005 1.85434
D103 -0.44584 -0.00001 0.00000 -0.00002 -0.00002 -0.44586
D104 -0.95459 0.00000 0.00000 0.00008 0.00008 -0.95450
D105 -1.34668 -0.00001 0.00000 0.00009 0.00009 -1.34658
D106 -2.21830 -0.00001 0.00000 0.00017 0.00017 -2.21814
D107 -0.43750 -0.00001 0.00000 -0.00004 -0.00004 -0.43754
D108 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000
D109 1.41679 0.00000 0.00000 0.00001 0.00001 1.41680
D110 -1.86261 -0.00001 0.00000 -0.00004 -0.00004 -1.86265
D111 -2.37136 0.00000 0.00000 0.00006 0.00006 -2.37130
D112 -2.76345 0.00000 0.00000 0.00007 0.00007 -2.76338
D113 2.64810 -0.00001 0.00000 0.00015 0.00015 2.64825
D114 -1.85428 0.00000 0.00000 -0.00006 -0.00006 -1.85434
D115 -1.41675 0.00000 0.00000 -0.00005 -0.00005 -1.41680
D116 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000
D117 -1.59800 0.00000 0.00000 0.00002 0.00002 -1.59798
D118 2.49937 0.00000 0.00000 0.00001 0.00001 2.49939
D119 -1.73783 0.00000 0.00000 0.00004 0.00004 -1.73780
D120 2.35954 0.00000 0.00000 0.00003 0.00003 2.35957
D121 -2.31150 0.00000 0.00000 0.00010 0.00010 -2.31140
D122 1.78587 0.00000 0.00000 0.00009 0.00009 1.78596
D123 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000
D124 -2.18587 0.00000 0.00000 0.00005 0.00005 -2.18582
D125 -2.71329 0.00000 0.00000 0.00002 0.00002 -2.71327
D126 1.38408 0.00000 0.00000 0.00001 0.00001 1.38409
D127 1.87105 0.00000 0.00000 0.00006 0.00006 1.87111
D128 -0.31476 -0.00001 0.00000 0.00006 0.00006 -0.31470
D129 1.26772 0.00001 0.00000 0.00002 0.00002 1.26774
D130 -1.88403 0.00001 0.00000 0.00002 0.00002 -1.88401
D131 1.20250 0.00000 0.00000 0.00004 0.00004 1.20254
D132 -1.94925 0.00000 0.00000 0.00004 0.00004 -1.94921
D133 0.72710 0.00000 0.00000 0.00009 0.00009 0.72719
D134 -2.42465 0.00001 0.00000 0.00010 0.00010 -2.42456
D135 -0.44426 -0.00001 0.00000 0.00018 0.00018 -0.44409
D136 2.68717 -0.00001 0.00000 0.00018 0.00018 2.68735
D137 -3.12579 0.00000 0.00000 0.00001 0.00001 -3.12577
D138 0.00565 0.00000 0.00000 0.00001 0.00001 0.00566
D139 0.79734 -0.00001 0.00000 0.00005 0.00005 0.79739
D140 -2.35441 -0.00001 0.00000 0.00005 0.00005 -2.35436
D141 1.63394 0.00001 0.00000 0.00003 0.00003 1.63397
D142 -1.51782 0.00001 0.00000 0.00004 0.00004 -1.51778
D143 -2.49936 0.00001 0.00000 -0.00003 -0.00003 -2.49939
D144 1.59795 0.00000 0.00000 0.00003 0.00003 1.59798
D145 -2.35954 0.00001 0.00000 -0.00003 -0.00003 -2.35957
D146 1.73777 0.00000 0.00000 0.00003 0.00003 1.73780
D147 2.18582 0.00000 0.00000 0.00000 0.00000 2.18582
D148 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000
D149 -1.78600 0.00000 0.00000 0.00004 0.00004 -1.78596
D150 2.31131 0.00000 0.00000 0.00010 0.00010 2.31140
D151 -1.38396 -0.00001 0.00000 -0.00013 -0.00013 -1.38409
D152 2.71335 -0.00001 0.00000 -0.00007 -0.00007 2.71327
D153 0.31467 0.00001 0.00000 0.00003 0.00003 0.31470
D154 -1.87121 0.00001 0.00000 0.00009 0.00009 -1.87111
D155 -1.20256 0.00000 0.00000 0.00002 0.00002 -1.20254
D156 1.94921 0.00000 0.00000 0.00001 0.00001 1.94921
D157 -1.26772 0.00000 0.00000 -0.00002 -0.00002 -1.26774
D158 1.88405 0.00000 0.00000 -0.00004 -0.00004 1.88401
D159 -0.72706 0.00000 0.00000 -0.00013 -0.00013 -0.72719
D160 2.42471 0.00000 0.00000 -0.00015 -0.00015 2.42456
D161 3.12576 0.00000 0.00000 0.00002 0.00002 3.12578
D162 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566
D163 0.44423 0.00001 0.00000 -0.00015 -0.00015 0.44409
D164 -2.68719 0.00001 0.00000 -0.00016 -0.00017 -2.68735
D165 -0.79730 -0.00001 0.00000 -0.00009 -0.00009 -0.79739
D166 2.35447 -0.00001 0.00000 -0.00011 -0.00011 2.35436
D167 -1.63407 0.00000 0.00000 0.00010 0.00010 -1.63397
D168 1.51770 0.00000 0.00000 0.00008 0.00008 1.51778
D169 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000
D170 0.80964 0.00000 0.00000 0.00022 0.00022 0.80986
D171 2.97258 0.00000 0.00000 0.00016 0.00016 2.97273
D172 -0.80971 0.00001 0.00000 -0.00014 -0.00014 -0.80986
D173 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000
D174 2.16297 0.00001 0.00000 -0.00009 -0.00009 2.16288
D175 -2.97275 0.00000 0.00000 0.00002 0.00002 -2.97273
D176 -2.16301 0.00000 0.00000 0.00013 0.00013 -2.16288
D177 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000
D178 0.00920 0.00000 0.00000 0.00001 0.00001 0.00921
D179 -3.12434 0.00000 0.00000 0.00000 0.00000 -3.12435
D180 -0.00919 0.00000 0.00000 -0.00001 -0.00001 -0.00921
D181 3.12436 0.00000 0.00000 -0.00001 -0.00001 3.12435
Item Value Threshold Converged?
Maximum Force 0.000074 0.000450 YES
RMS Force 0.000010 0.000300 YES
Maximum Displacement 0.000691 0.001800 YES
RMS Displacement 0.000089 0.001200 YES
Predicted change in Energy= 4.532850D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4905 -DE/DX = 0.0 !
! R2 R(1,4) 1.5229 -DE/DX = 0.0 !
! R3 R(1,5) 1.1224 -DE/DX = 0.0 !
! R4 R(1,6) 1.1261 -DE/DX = 0.0 !
! R5 R(1,9) 2.7277 -DE/DX = 0.0 !
! R6 R(1,10) 2.6657 -DE/DX = 0.0 !
! R7 R(2,9) 2.1622 -DE/DX = 0.0 !
! R8 R(2,10) 2.3992 -DE/DX = 0.0 !
! R9 R(2,14) 1.1024 -DE/DX = 0.0 !
! R10 R(2,17) 1.393 -DE/DX = 0.0001 !
! R11 R(3,4) 1.4906 -DE/DX = 0.0 !
! R12 R(3,11) 2.1618 -DE/DX = 0.0 !
! R13 R(3,12) 2.399 -DE/DX = 0.0 !
! R14 R(3,13) 1.1025 -DE/DX = -0.0001 !
! R15 R(3,15) 1.3931 -DE/DX = 0.0 !
! R16 R(4,7) 1.1224 -DE/DX = 0.0 !
! R17 R(4,8) 1.1261 -DE/DX = 0.0 !
! R18 R(4,11) 2.7276 -DE/DX = 0.0 !
! R19 R(4,12) 2.6656 -DE/DX = 0.0 !
! R20 R(5,9) 2.7212 -DE/DX = 0.0 !
! R21 R(7,11) 2.7211 -DE/DX = 0.0 !
! R22 R(9,10) 1.093 -DE/DX = 0.0 !
! R23 R(9,11) 1.4085 -DE/DX = 0.0 !
! R24 R(9,14) 2.5607 -DE/DX = 0.0 !
! R25 R(9,17) 2.7063 -DE/DX = 0.0 !
! R26 R(9,20) 1.4892 -DE/DX = 0.0 !
! R27 R(11,12) 1.0931 -DE/DX = -0.0001 !
! R28 R(11,13) 2.5604 -DE/DX = 0.0 !
! R29 R(11,15) 2.7062 -DE/DX = 0.0 !
! R30 R(11,19) 1.4892 -DE/DX = 0.0 !
! R31 R(15,16) 1.1006 -DE/DX = 0.0 !
! R32 R(15,17) 1.3972 -DE/DX = 0.0 !
! R33 R(17,18) 1.1006 -DE/DX = 0.0 !
! R34 R(19,21) 1.2206 -DE/DX = 0.0 !
! R35 R(19,23) 1.409 -DE/DX = 0.0 !
! R36 R(20,22) 1.2206 -DE/DX = 0.0 !
! R37 R(20,23) 1.409 -DE/DX = 0.0 !
! A1 A(2,1,4) 113.5594 -DE/DX = 0.0 !
! A2 A(2,1,5) 110.0835 -DE/DX = 0.0 !
! A3 A(2,1,6) 107.4547 -DE/DX = 0.0 !
! A4 A(4,1,5) 109.9424 -DE/DX = 0.0 !
! A5 A(4,1,6) 109.0848 -DE/DX = 0.0 !
! A6 A(4,1,9) 88.7949 -DE/DX = 0.0 !
! A7 A(4,1,10) 102.728 -DE/DX = 0.0 !
! A8 A(5,1,6) 106.4353 -DE/DX = 0.0 !
! A9 A(5,1,10) 55.5592 -DE/DX = 0.0 !
! A10 A(6,1,9) 158.0994 -DE/DX = 0.0 !
! A11 A(6,1,10) 147.6476 -DE/DX = 0.0 !
! A12 A(1,2,14) 116.255 -DE/DX = 0.0 !
! A13 A(1,2,17) 119.923 -DE/DX = 0.0 !
! A14 A(10,2,14) 81.6069 -DE/DX = 0.0 !
! A15 A(10,2,17) 123.7153 -DE/DX = 0.0 !
! A16 A(14,2,17) 119.9702 -DE/DX = 0.0 !
! A17 A(4,3,13) 116.2516 -DE/DX = 0.0 !
! A18 A(4,3,15) 119.9159 -DE/DX = 0.0 !
! A19 A(12,3,13) 81.6047 -DE/DX = 0.0 !
! A20 A(12,3,15) 123.7327 -DE/DX = 0.0 !
! A21 A(13,3,15) 119.9728 -DE/DX = 0.0 !
! A22 A(1,4,3) 113.5539 -DE/DX = 0.0 !
! A23 A(1,4,7) 109.9509 -DE/DX = 0.0 !
! A24 A(1,4,8) 109.0764 -DE/DX = 0.0 !
! A25 A(1,4,11) 88.8021 -DE/DX = 0.0 !
! A26 A(1,4,12) 102.7366 -DE/DX = 0.0 !
! A27 A(3,4,7) 110.0767 -DE/DX = 0.0 !
! A28 A(3,4,8) 107.4688 -DE/DX = 0.0 !
! A29 A(7,4,8) 106.4338 -DE/DX = 0.0 !
! A30 A(7,4,12) 55.5555 -DE/DX = 0.0 !
! A31 A(8,4,11) 158.1005 -DE/DX = 0.0 !
! A32 A(8,4,12) 147.6468 -DE/DX = 0.0 !
! A33 A(1,9,11) 91.2014 -DE/DX = 0.0 !
! A34 A(1,9,14) 49.3146 -DE/DX = 0.0 !
! A35 A(1,9,17) 54.705 -DE/DX = 0.0 !
! A36 A(1,9,20) 132.8518 -DE/DX = 0.0 !
! A37 A(2,9,5) 50.7245 -DE/DX = 0.0 !
! A38 A(2,9,11) 107.5782 -DE/DX = 0.0 !
! A39 A(2,9,20) 100.0227 -DE/DX = 0.0 !
! A40 A(5,9,10) 52.5382 -DE/DX = 0.0 !
! A41 A(5,9,11) 99.3066 -DE/DX = 0.0 !
! A42 A(5,9,14) 56.3043 -DE/DX = 0.0 !
! A43 A(5,9,17) 77.3501 -DE/DX = 0.0 !
! A44 A(5,9,20) 146.0757 -DE/DX = 0.0 !
! A45 A(10,9,11) 126.1459 -DE/DX = 0.0 !
! A46 A(10,9,14) 73.8986 -DE/DX = 0.0 !
! A47 A(10,9,17) 119.2303 -DE/DX = 0.0 !
! A48 A(10,9,20) 120.5075 -DE/DX = 0.0 !
! A49 A(11,9,14) 132.8048 -DE/DX = 0.0 !
! A50 A(11,9,17) 89.8826 -DE/DX = 0.0 !
! A51 A(11,9,20) 106.9985 -DE/DX = 0.0 !
! A52 A(14,9,17) 48.46 -DE/DX = 0.0 !
! A53 A(14,9,20) 89.8662 -DE/DX = 0.0 !
! A54 A(17,9,20) 81.5985 -DE/DX = 0.0 !
! A55 A(3,11,7) 50.7272 -DE/DX = 0.0 !
! A56 A(3,11,9) 107.5771 -DE/DX = 0.0 !
! A57 A(3,11,19) 100.0201 -DE/DX = 0.0 !
! A58 A(4,11,9) 91.2016 -DE/DX = 0.0 !
! A59 A(4,11,13) 49.3222 -DE/DX = 0.0 !
! A60 A(4,11,15) 54.7076 -DE/DX = 0.0 !
! A61 A(4,11,19) 132.8525 -DE/DX = 0.0 !
! A62 A(7,11,9) 99.3084 -DE/DX = 0.0 !
! A63 A(7,11,12) 52.5352 -DE/DX = 0.0 !
! A64 A(7,11,13) 56.3093 -DE/DX = 0.0 !
! A65 A(7,11,15) 77.3529 -DE/DX = 0.0 !
! A66 A(7,11,19) 146.0737 -DE/DX = 0.0 !
! A67 A(9,11,12) 126.144 -DE/DX = 0.0 !
! A68 A(9,11,13) 132.8109 -DE/DX = 0.0 !
! A69 A(9,11,15) 89.8768 -DE/DX = 0.0 !
! A70 A(9,11,19) 106.9996 -DE/DX = 0.0 !
! A71 A(12,11,13) 73.899 -DE/DX = 0.0 !
! A72 A(12,11,15) 119.235 -DE/DX = 0.0 !
! A73 A(12,11,19) 120.5086 -DE/DX = 0.0 !
! A74 A(13,11,15) 48.4684 -DE/DX = 0.0 !
! A75 A(13,11,19) 89.8593 -DE/DX = 0.0 !
! A76 A(15,11,19) 81.599 -DE/DX = 0.0 !
! A77 A(3,15,16) 120.7336 -DE/DX = 0.0 !
! A78 A(3,15,17) 118.2169 -DE/DX = 0.0 !
! A79 A(11,15,16) 118.7322 -DE/DX = 0.0 !
! A80 A(11,15,17) 90.1278 -DE/DX = 0.0 !
! A81 A(16,15,17) 120.325 -DE/DX = 0.0 !
! A82 A(2,17,15) 118.2112 -DE/DX = 0.0 !
! A83 A(2,17,18) 120.7348 -DE/DX = 0.0 !
! A84 A(9,17,15) 90.1128 -DE/DX = 0.0 !
! A85 A(9,17,18) 118.7346 -DE/DX = 0.0 !
! A86 A(15,17,18) 120.3297 -DE/DX = 0.0 !
! A87 A(11,19,21) 134.7629 -DE/DX = 0.0 !
! A88 A(11,19,23) 109.0161 -DE/DX = 0.0 !
! A89 A(21,19,23) 116.2188 -DE/DX = 0.0 !
! A90 A(9,20,22) 134.7621 -DE/DX = 0.0 !
! A91 A(9,20,23) 109.0161 -DE/DX = 0.0 !
! A92 A(22,20,23) 116.2197 -DE/DX = 0.0 !
! A93 A(19,23,20) 107.967 -DE/DX = 0.0 !
! D1 D(4,1,2,14) -169.8709 -DE/DX = 0.0 !
! D2 D(4,1,2,17) 32.2205 -DE/DX = 0.0 !
! D3 D(5,1,2,14) -46.1183 -DE/DX = 0.0 !
! D4 D(5,1,2,17) 155.9731 -DE/DX = 0.0 !
! D5 D(6,1,2,14) 69.3971 -DE/DX = 0.0 !
! D6 D(6,1,2,17) -88.5115 -DE/DX = 0.0 !
! D7 D(2,1,4,3) 0.0071 -DE/DX = 0.0 !
! D8 D(2,1,4,7) 123.8301 -DE/DX = 0.0 !
! D9 D(2,1,4,8) -119.8112 -DE/DX = 0.0 !
! D10 D(2,1,4,11) 47.2827 -DE/DX = 0.0 !
! D11 D(2,1,4,12) 66.1638 -DE/DX = 0.0 !
! D12 D(5,1,4,3) -123.8223 -DE/DX = 0.0 !
! D13 D(5,1,4,7) 0.0006 -DE/DX = 0.0 !
! D14 D(5,1,4,8) 116.3594 -DE/DX = 0.0 !
! D15 D(5,1,4,11) -76.5467 -DE/DX = 0.0 !
! D16 D(5,1,4,12) -57.6656 -DE/DX = 0.0 !
! D17 D(6,1,4,3) 119.817 -DE/DX = 0.0 !
! D18 D(6,1,4,7) -116.3601 -DE/DX = 0.0 !
! D19 D(6,1,4,8) -0.0013 -DE/DX = 0.0 !
! D20 D(6,1,4,11) 167.0926 -DE/DX = 0.0 !
! D21 D(6,1,4,12) -174.0263 -DE/DX = 0.0 !
! D22 D(9,1,4,3) -47.2763 -DE/DX = 0.0 !
! D23 D(9,1,4,7) 76.5467 -DE/DX = 0.0 !
! D24 D(9,1,4,8) -167.0946 -DE/DX = 0.0 !
! D25 D(9,1,4,11) -0.0007 -DE/DX = 0.0 !
! D26 D(9,1,4,12) 18.8804 -DE/DX = 0.0 !
! D27 D(10,1,4,3) -66.1549 -DE/DX = 0.0 !
! D28 D(10,1,4,7) 57.668 -DE/DX = 0.0 !
! D29 D(10,1,4,8) 174.0268 -DE/DX = 0.0 !
! D30 D(10,1,4,11) -18.8793 -DE/DX = 0.0 !
! D31 D(10,1,4,12) 0.0018 -DE/DX = 0.0 !
! D32 D(4,1,9,11) 0.0013 -DE/DX = 0.0 !
! D33 D(4,1,9,14) 151.4339 -DE/DX = 0.0 !
! D34 D(4,1,9,17) 89.0067 -DE/DX = 0.0 !
! D35 D(4,1,9,20) 114.7296 -DE/DX = 0.0 !
! D36 D(6,1,9,11) -145.5324 -DE/DX = 0.0 !
! D37 D(6,1,9,14) 5.9002 -DE/DX = 0.0 !
! D38 D(6,1,9,17) -56.527 -DE/DX = 0.0 !
! D39 D(6,1,9,20) -30.8042 -DE/DX = 0.0 !
! D40 D(9,2,10,1) -115.2537 -DE/DX = 0.0 !
! D41 D(1,2,17,15) -33.6866 -DE/DX = 0.0 !
! D42 D(1,2,17,18) 156.0322 -DE/DX = 0.0 !
! D43 D(10,2,17,15) 68.7269 -DE/DX = 0.0 !
! D44 D(10,2,17,18) -101.5543 -DE/DX = 0.0 !
! D45 D(14,2,17,15) 169.2273 -DE/DX = 0.0 !
! D46 D(14,2,17,18) -1.0539 -DE/DX = 0.0 !
! D47 D(13,3,4,1) 169.8809 -DE/DX = 0.0 !
! D48 D(13,3,4,7) 46.1264 -DE/DX = 0.0 !
! D49 D(13,3,4,8) -69.3914 -DE/DX = 0.0 !
! D50 D(15,3,4,1) -32.2315 -DE/DX = 0.0 !
! D51 D(15,3,4,7) -155.986 -DE/DX = 0.0 !
! D52 D(15,3,4,8) 88.4962 -DE/DX = 0.0 !
! D53 D(4,3,15,16) -156.0234 -DE/DX = 0.0 !
! D54 D(4,3,15,17) 33.6976 -DE/DX = 0.0 !
! D55 D(12,3,15,16) 101.5511 -DE/DX = 0.0 !
! D56 D(12,3,15,17) -68.7278 -DE/DX = 0.0 !
! D57 D(13,3,15,16) 1.0394 -DE/DX = 0.0 !
! D58 D(13,3,15,17) -169.2395 -DE/DX = 0.0 !
! D59 D(1,4,11,9) 0.0013 -DE/DX = 0.0 !
! D60 D(1,4,11,13) -151.4315 -DE/DX = 0.0 !
! D61 D(1,4,11,15) -88.9971 -DE/DX = 0.0 !
! D62 D(1,4,11,19) -114.7291 -DE/DX = 0.0 !
! D63 D(8,4,11,9) 145.5329 -DE/DX = 0.0 !
! D64 D(8,4,11,13) -5.8999 -DE/DX = 0.0 !
! D65 D(8,4,11,15) 56.5346 -DE/DX = 0.0 !
! D66 D(8,4,11,19) 30.8025 -DE/DX = 0.0 !
! D67 D(11,4,12,3) -55.4609 -DE/DX = 0.0 !
! D68 D(1,9,11,3) 29.1484 -DE/DX = 0.0 !
! D69 D(1,9,11,4) -0.0007 -DE/DX = 0.0 !
! D70 D(1,9,11,7) -22.4658 -DE/DX = 0.0 !
! D71 D(1,9,11,12) -72.4065 -DE/DX = 0.0 !
! D72 D(1,9,11,13) 29.6259 -DE/DX = 0.0 !
! D73 D(1,9,11,15) 54.6947 -DE/DX = 0.0 !
! D74 D(1,9,11,19) 135.8688 -DE/DX = 0.0 !
! D75 D(2,9,11,3) 0.0034 -DE/DX = 0.0 !
! D76 D(2,9,11,4) -29.1458 -DE/DX = 0.0 !
! D77 D(2,9,11,7) -51.6108 -DE/DX = 0.0 !
! D78 D(2,9,11,12) -101.5515 -DE/DX = 0.0 !
! D79 D(2,9,11,13) 0.4809 -DE/DX = 0.0 !
! D80 D(2,9,11,15) 25.5497 -DE/DX = 0.0 !
! D81 D(2,9,11,19) 106.7238 -DE/DX = 0.0 !
! D82 D(5,9,11,3) 51.6142 -DE/DX = 0.0 !
! D83 D(5,9,11,4) 22.465 -DE/DX = 0.0 !
! D84 D(5,9,11,7) 0.0 -DE/DX = 0.0 !
! D85 D(5,9,11,12) -49.9407 -DE/DX = 0.0 !
! D86 D(5,9,11,13) 52.0917 -DE/DX = 0.0 !
! D87 D(5,9,11,15) 77.1605 -DE/DX = 0.0 !
! D88 D(5,9,11,19) 158.3346 -DE/DX = 0.0 !
! D89 D(10,9,11,3) 101.5565 -DE/DX = 0.0 !
! D90 D(10,9,11,4) 72.4074 -DE/DX = 0.0 !
! D91 D(10,9,11,7) 49.9423 -DE/DX = 0.0 !
! D92 D(10,9,11,12) 0.0016 -DE/DX = 0.0 !
! D93 D(10,9,11,13) 102.034 -DE/DX = 0.0 !
! D94 D(10,9,11,15) 127.1028 -DE/DX = 0.0 !
! D95 D(10,9,11,19) -151.7231 -DE/DX = 0.0 !
! D96 D(14,9,11,3) -0.4715 -DE/DX = 0.0 !
! D97 D(14,9,11,4) -29.6207 -DE/DX = 0.0 !
! D98 D(14,9,11,7) -52.0858 -DE/DX = 0.0 !
! D99 D(14,9,11,12) -102.0264 -DE/DX = 0.0 !
! D100 D(14,9,11,13) 0.006 -DE/DX = 0.0 !
! D101 D(14,9,11,15) 25.0748 -DE/DX = 0.0 !
! D102 D(14,9,11,19) 106.2489 -DE/DX = 0.0 !
! D103 D(17,9,11,3) -25.5446 -DE/DX = 0.0 !
! D104 D(17,9,11,4) -54.6937 -DE/DX = 0.0 !
! D105 D(17,9,11,7) -77.1588 -DE/DX = 0.0 !
! D106 D(17,9,11,12) -127.0995 -DE/DX = 0.0 !
! D107 D(17,9,11,13) -25.0671 -DE/DX = 0.0 !
! D108 D(17,9,11,15) 0.0018 -DE/DX = 0.0 !
! D109 D(17,9,11,19) 81.1758 -DE/DX = 0.0 !
! D110 D(20,9,11,3) -106.7199 -DE/DX = 0.0 !
! D111 D(20,9,11,4) -135.8691 -DE/DX = 0.0 !
! D112 D(20,9,11,7) -158.3342 -DE/DX = 0.0 !
! D113 D(20,9,11,12) 151.7252 -DE/DX = 0.0 !
! D114 D(20,9,11,13) -106.2424 -DE/DX = 0.0 !
! D115 D(20,9,11,15) -81.1736 -DE/DX = 0.0 !
! D116 D(20,9,11,19) 0.0005 -DE/DX = 0.0 !
! D117 D(1,9,17,15) -91.5586 -DE/DX = 0.0 !
! D118 D(1,9,17,18) 143.2035 -DE/DX = 0.0 !
! D119 D(5,9,17,15) -99.5704 -DE/DX = 0.0 !
! D120 D(5,9,17,18) 135.1917 -DE/DX = 0.0 !
! D121 D(10,9,17,15) -132.4394 -DE/DX = 0.0 !
! D122 D(10,9,17,18) 102.3227 -DE/DX = 0.0 !
! D123 D(11,9,17,15) -0.0034 -DE/DX = 0.0 !
! D124 D(11,9,17,18) -125.2413 -DE/DX = 0.0 !
! D125 D(14,9,17,15) -155.46 -DE/DX = 0.0 !
! D126 D(14,9,17,18) 79.3021 -DE/DX = 0.0 !
! D127 D(20,9,17,15) 107.2033 -DE/DX = 0.0 !
! D128 D(20,9,17,18) -18.0345 -DE/DX = 0.0 !
! D129 D(1,9,20,22) 72.6351 -DE/DX = 0.0 !
! D130 D(1,9,20,23) -107.9469 -DE/DX = 0.0 !
! D131 D(2,9,20,22) 68.8981 -DE/DX = 0.0 !
! D132 D(2,9,20,23) -111.6839 -DE/DX = 0.0 !
! D133 D(5,9,20,22) 41.6597 -DE/DX = 0.0 !
! D134 D(5,9,20,23) -138.9224 -DE/DX = 0.0 !
! D135 D(10,9,20,22) -25.4544 -DE/DX = 0.0 !
! D136 D(10,9,20,23) 153.9635 -DE/DX = 0.0 !
! D137 D(11,9,20,22) -179.0944 -DE/DX = 0.0 !
! D138 D(11,9,20,23) 0.3235 -DE/DX = 0.0 !
! D139 D(14,9,20,22) 45.6843 -DE/DX = 0.0 !
! D140 D(14,9,20,23) -134.8978 -DE/DX = 0.0 !
! D141 D(17,9,20,22) 93.6176 -DE/DX = 0.0 !
! D142 D(17,9,20,23) -86.9644 -DE/DX = 0.0 !
! D143 D(4,11,15,16) -143.2026 -DE/DX = 0.0 !
! D144 D(4,11,15,17) 91.556 -DE/DX = 0.0 !
! D145 D(7,11,15,16) -135.1919 -DE/DX = 0.0 !
! D146 D(7,11,15,17) 99.5667 -DE/DX = 0.0 !
! D147 D(9,11,15,16) 125.238 -DE/DX = 0.0 !
! D148 D(9,11,15,17) -0.0034 -DE/DX = 0.0 !
! D149 D(12,11,15,16) -102.3303 -DE/DX = 0.0 !
! D150 D(12,11,15,17) 132.4282 -DE/DX = 0.0 !
! D151 D(13,11,15,16) -79.2953 -DE/DX = 0.0 !
! D152 D(13,11,15,17) 155.4633 -DE/DX = 0.0 !
! D153 D(19,11,15,16) 18.0292 -DE/DX = 0.0 !
! D154 D(19,11,15,17) -107.2122 -DE/DX = 0.0 !
! D155 D(3,11,19,21) -68.9017 -DE/DX = 0.0 !
! D156 D(3,11,19,23) 111.6812 -DE/DX = 0.0 !
! D157 D(4,11,19,21) -72.6348 -DE/DX = 0.0 !
! D158 D(4,11,19,23) 107.9481 -DE/DX = 0.0 !
! D159 D(7,11,19,21) -41.6575 -DE/DX = 0.0 !
! D160 D(7,11,19,23) 138.9254 -DE/DX = 0.0 !
! D161 D(9,11,19,21) 179.0928 -DE/DX = 0.0 !
! D162 D(9,11,19,23) -0.3243 -DE/DX = 0.0 !
! D163 D(12,11,19,21) 25.4527 -DE/DX = 0.0 !
! D164 D(12,11,19,23) -153.9644 -DE/DX = 0.0 !
! D165 D(13,11,19,21) -45.6819 -DE/DX = 0.0 !
! D166 D(13,11,19,23) 134.901 -DE/DX = 0.0 !
! D167 D(15,11,19,21) -93.6254 -DE/DX = 0.0 !
! D168 D(15,11,19,23) 86.9575 -DE/DX = 0.0 !
! D169 D(3,15,17,2) -0.006 -DE/DX = 0.0 !
! D170 D(3,15,17,9) 46.389 -DE/DX = 0.0 !
! D171 D(3,15,17,18) 170.3161 -DE/DX = 0.0 !
! D172 D(11,15,17,2) -46.3931 -DE/DX = 0.0 !
! D173 D(11,15,17,9) 0.0018 -DE/DX = 0.0 !
! D174 D(11,15,17,18) 123.9289 -DE/DX = 0.0 !
! D175 D(16,15,17,2) -170.3261 -DE/DX = 0.0 !
! D176 D(16,15,17,9) -123.9312 -DE/DX = 0.0 !
! D177 D(16,15,17,18) -0.0041 -DE/DX = 0.0 !
! D178 D(11,19,23,20) 0.5269 -DE/DX = 0.0 !
! D179 D(21,19,23,20) -179.0117 -DE/DX = 0.0 !
! D180 D(9,20,23,19) -0.5267 -DE/DX = 0.0 !
! D181 D(22,20,23,19) 179.0127 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1\1\GINC-CX1-29-9-1\Freq\RAM1\ZDO\C10H10O3\SCAN-USER-1\13-Mar-2013\0\\ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq\\ENDO 1\ \0,1\C,2.4016845289,0.7615222257,-0.5158661088\C,1.3033956764,1.357287 1318,0.2968671204\C,1.3031434699,-1.3570810189,0.2967444818\C,2.401660 5668,-0.7614088719,-0.5159030557\H,2.352515819,1.1443881049,-1.5698509 506\H,3.3762347155,1.1296998125,-0.0882761234\H,2.3524956416,-1.144360 98,-1.5698046485\H,3.3762600421,-1.1294817873,-0.0883307673\C,-0.27722 99188,0.7042098744,-1.0260598912\H,0.1421855817,1.3489091239,-1.802632 8955\C,-0.2771687802,-0.7043332806,-1.0260453472\H,0.1423641192,-1.349 0272867,-1.8026662427\H,1.1531442928,-2.4442767027,0.1915714493\H,1.15 33653376,2.4443041947,0.1916332229\C,0.8460203196,-0.6984420982,1.4360 028969\H,0.3489720292,-1.254165827,2.2456363343\C,0.8460826625,0.69873 70565,1.4360576857\H,0.3490507581,1.2545183805,2.2456602436\C,-1.46679 6767,-1.1397705005,-0.2431473398\C,-1.4669131949,1.1395369672,-0.24314 57727\O,-1.9492658846,-2.219739583,0.0579759626\O,-1.9494648219,2.2194 67352,0.0579825963\O,-2.1547731934,-0.0001472874,0.2185841498\\Version =EM64L-G09RevC.01\State=1-A\HF=-0.0515048\RMSD=8.833e-10\RMSF=4.267e-0 5\ZeroPoint=0.1849996\Thermal=0.1951878\Dipole=2.3047455,0.0000264,-0. 7583478\DipoleDeriv=-0.0446241,-0.0393546,0.0406534,-0.0254861,-0.0717 78,0.0342279,0.0139213,-0.0040587,-0.0096023,0.1020353,0.1431375,-0.07 1927,0.088018,-0.0329444,0.0185209,-0.4877034,-0.1661624,-0.2665748,0. 1013822,-0.1430951,-0.0721384,-0.0881437,-0.0329898,-0.0186166,-0.4880 396,0.1658473,-0.2670529,-0.0444196,0.0393336,0.0406301,0.0254379,-0.0 717656,-0.0342831,0.0139453,0.0040892,-0.0094956,0.0317169,0.0105321,- 0.0183194,0.0117739,0.0308076,-0.0152666,-0.0040609,-0.0093122,0.04575 86,0.0636767,0.005191,0.0144087,0.044418,0.0536202,-0.0046207,0.033681 1,0.0208645,0.0342246,0.0316693,-0.0105314,-0.0183164,-0.0117562,0.030 8078,0.0152788,-0.0040553,0.0093081,0.04574,0.0636876,-0.0051868,0.014 4106,-0.0443574,0.0535868,0.0046336,0.0336251,-0.0208519,0.0342022,-0. 2227468,0.1024854,0.0477952,0.5613556,-0.2169523,0.3461146,0.4179587,0 .1813573,-0.0139935,0.0415888,0.0418571,-0.0648359,0.012304,0.1394286, -0.1019913,-0.0001288,-0.0708643,0.1693755,-0.2219394,-0.1023885,0.048 3051,-0.5612723,-0.2169495,-0.3460594,0.4181261,-0.1813361,-0.0137242, 0.0416238,-0.0418855,-0.0648414,-0.0123497,0.1394309,0.1019561,-0.0001 987,0.0708668,0.1693503,0.0412708,0.0195135,0.0247049,-0.0516474,0.197 1071,-0.0003804,0.0249499,0.0193793,0.0560148,0.0411828,-0.0195,0.0246 461,0.0516719,0.197106,0.0003804,0.0248992,-0.0193695,0.0559582,-0.385 1195,0.1944728,-0.0621414,0.4523527,-0.1774793,0.2243535,0.2147107,0.0 318194,-0.0041056,0.1489493,0.0159899,-0.0127248,0.0082802,0.0977448,- 0.0839427,0.0280264,-0.07652,0.1956285,-0.3852532,-0.1945854,-0.062135 6,-0.4522489,-0.1779674,-0.2242051,0.2147347,-0.0316072,-0.0041831,0.1 489681,-0.015991,-0.0127097,-0.008304,0.0977672,0.0839421,0.0280014,0. 0765346,0.1956404,1.1651221,0.0881969,-0.0093219,0.3652271,1.9196046,0 .1206444,-0.6103559,-0.025459,0.2604064,1.165573,-0.0882854,-0.0090372 ,-0.3652734,1.9196099,-0.120598,-0.6107287,0.0254662,0.2602265,-0.6413 05,-0.3301842,0.0408933,-0.396492,-1.1783557,-0.0336483,0.2382585,0.19 15339,-0.3134982,-0.6414343,0.330235,0.040871,0.396612,-1.178326,0.033 647,0.2383262,-0.1915268,-0.3134899,-0.6015583,0.0000428,0.1412081,-0. 0001205,-1.5211912,-0.0000867,0.2621607,0.0000018,-0.3067784\Polar=98. 6024624,0.0033753,121.5845583,0.8631761,0.0013583,82.6244945\HyperPola r=-796.111819,0.0188345,82.1510189,-0.0143672,-290.7565524,0.0129209,- 15.8258058,-107.3758576,0.0278677,-1.7997713\PG=C01 [X(C10H10O3)]\NIma g=1\\0.54457526,-0.01546821,0.56419119,-0.04229613,0.00375436,0.558944 96,-0.17771449,0.06765651,0.09506900,0.36670750,0.06957045,-0.10619425 ,-0.05210019,-0.04607409,0.68365633,0.10754987,-0.04629637,-0.12405946 ,-0.31127441,-0.15685203,0.48724877,0.00053555,-0.01916192,0.00521305, -0.01537875,-0.00088241,-0.02896805,0.36659885,-0.02800225,-0.03218402 ,0.02151346,0.00088020,-0.00888035,-0.00461775,0.04602233,0.68337991,0 .01148740,0.01508468,0.00609954,-0.02895048,0.00461314,-0.08532136,-0. 31120007,0.15685825,0.48711588,-0.06726341,0.00074640,-0.00017722,0.00 053759,0.02799959,0.01148578,-0.17766638,-0.06951119,0.10748879,0.5445 3602,-0.00075096,-0.24110891,0.00047697,0.01915799,-0.03218530,-0.0150 8885,-0.06759157,-0.10615683,0.04623750,0.01542147,0.56414964,-0.00017 729,-0.00048333,-0.07079771,0.00520991,-0.02151789,0.00609835,0.094995 07,0.05204601,-0.12398930,-0.04221158,-0.00363825,0.55893494,-0.037694 26,0.00431765,-0.01308915,-0.00447474,-0.00262131,0.02568363,-0.000354 09,-0.00007923,-0.00050867,0.00450814,-0.00016376,0.00076401,0.0483099 6,0.00442369,-0.06633374,0.07474804,-0.00006962,0.00580226,-0.00737190 ,0.00036571,-0.00209522,0.00003292,0.00206633,-0.02438820,0.02758037,- 0.00686607,0.08496874,-0.01136211,0.07586242,-0.25014569,0.01209102,0. 00130283,-0.02695749,0.00004526,-0.00026835,0.00028022,-0.00052165,0.0 1101988,-0.00346764,0.00947497,-0.08942251,0.30074971,-0.21242093,-0.0 6674158,-0.07970499,-0.03797994,-0.00035804,0.00412527,0.00017881,0.00 046607,0.00111072,-0.00272393,-0.01099475,-0.00333423,-0.00575119,-0.0 0124567,-0.01131620,0.25966004,-0.06340384,-0.05997337,-0.02816683,0.0 0645065,0.00571664,0.00029545,0.00080579,-0.00213303,-0.00093029,-0.02 554720,-0.02599905,-0.01138657,0.00397194,0.00544277,0.00320252,0.0768 8039,0.08094782,-0.07776042,-0.02909797,-0.07339500,0.01244621,0.00148 864,0.00489767,-0.00009433,-0.00003029,-0.00086678,-0.00248192,-0.0035 8603,0.00350142,-0.02573659,-0.00410737,-0.01976137,0.09164927,0.03580 014,0.08352029,0.00450610,0.00016327,0.00076409,-0.00035367,0.00007945 ,-0.00050855,-0.00447949,0.00262060,0.02568500,-0.03768295,-0.00431815 ,-0.01309060,0.00049830,-0.00016608,0.00005450,-0.00007431,0.00018762, 0.00006112,0.04830910,-0.00206654,-0.02438571,-0.02758099,-0.00036618, -0.00209574,-0.00003229,0.00006906,0.00580308,0.00736947,-0.00442472,- 0.06634841,-0.07478564,0.00016598,-0.00150721,-0.00035472,0.00001115,- 0.00202604,0.00018406,0.00686889,0.08497869,-0.00052162,-0.01101528,-0 .00346377,0.00004544,0.00026876,0.00028011,0.01209473,-0.00130467,-0.0 2695590,-0.01136482,-0.07590528,-0.25019456,0.00005449,0.00035440,0.00 073757,0.00019850,0.00006674,0.00004832,0.00947553,0.08946530,0.300795 35,-0.00272593,0.01099933,-0.00333580,0.00017815,-0.00046591,0.0011100 6,-0.03796698,0.00036148,0.00411857,-0.21243380,0.06672236,-0.07969996 ,-0.00007433,-0.00001084,0.00019859,0.00083743,-0.00055413,0.00009961, -0.00575269,0.00124440,-0.01131865,0.25966307,0.02554807,-0.02600374,0 .01138704,-0.00080550,-0.00213299,0.00093121,-0.00645363,0.00571364,-0 .00029529,0.06339483,-0.05996147,0.02816159,-0.00018779,-0.00202624,-0 .00006633,0.00055384,-0.00165076,-0.00000151,-0.00397311,0.00544407,-0 .00320521,-0.07686869,0.08094271,-0.00248389,0.00358662,0.00350331,-0. 00009403,0.00003070,-0.00086744,0.01244664,-0.00149165,0.00489500,-0.0 7776315,0.02909299,-0.07339947,0.00006114,-0.00018406,0.00004832,0.000 09957,0.00000111,0.00075373,-0.02573843,0.00410602,-0.01976311,0.09165 542,-0.03579178,0.08352576,-0.02446546,-0.00200413,-0.00741901,0.02939 381,0.00316643,0.07264493,0.01613587,0.00598279,0.03979156,-0.00525537 ,0.00066482,-0.00243851,-0.00078646,-0.00025810,-0.00030225,-0.0019761 5,0.00158341,0.00164890,0.00028936,0.00004232,-0.00019304,-0.00043125, -0.00015110,0.00021411,0.38697745,-0.00976804,0.00068084,-0.00401183,0 .04296960,-0.01293710,0.09050250,0.04339698,-0.00451258,0.08961321,-0. 00793289,0.00061752,-0.00442473,0.00036203,0.00011277,-0.00029123,-0.0 0092080,0.00047288,0.00077142,0.00072822,0.00006700,-0.00030462,-0.001 22397,-0.00042517,0.00088183,-0.01247890,0.71151819,-0.00941813,0.0001 1473,-0.00155042,0.02478036,-0.00125895,0.04831489,0.01840643,0.005115 21,0.04220388,-0.00433027,0.00075337,-0.00221726,0.00135547,-0.0000431 5,-0.00000235,-0.00047142,0.00021813,0.00051418,0.00024199,-0.00006777 ,-0.00016779,-0.00062703,-0.00029564,0.00044165,-0.27896350,-0.1719471 8,0.38823553,-0.00078145,0.00059802,-0.00102429,-0.00689988,0.00032854 ,-0.01840251,-0.00401448,-0.00001690,-0.00967866,0.00099029,0.00001643 ,0.00058534,-0.00211102,-0.00004105,0.00042326,0.00011429,-0.00001983, -0.00003135,-0.00009137,-0.00001073,0.00003948,0.00012766,-0.00000215, -0.00009850,-0.06516913,-0.05078117,0.08579297,0.08853898,0.00049883,- 0.00008710,0.00023576,-0.00041775,0.00128984,-0.00204261,-0.00137398,- 0.00053695,-0.00285732,0.00028851,-0.00005054,0.00018400,0.00043225,0. 00017287,0.00006869,-0.00001936,0.00005115,0.00000278,-0.00001036,-0.0 0000424,0.00001070,0.00003803,-0.00000763,-0.00005247,-0.06341033,-0.1 3351915,0.12242607,0.07200442,0.15781121,0.00016967,0.00040318,0.00023 030,-0.01225124,0.00027494,-0.02273917,-0.00332036,-0.00012951,-0.0076 7683,0.00077715,-0.00002817,0.00038281,-0.00073366,0.00005023,0.000161 59,0.00020613,-0.00014360,-0.00016024,-0.00007070,-0.00003407,0.000092 75,0.00009932,0.00004500,-0.00006926,0.09484963,0.13603734,-0.17322856 ,-0.09537479,-0.13693781,0.20113396,-0.00525637,-0.00066420,-0.0024402 0,0.01613731,-0.00597583,0.03981216,0.02944928,-0.00317828,0.07272095, -0.02447797,0.00200527,-0.00742480,0.00028963,-0.00004246,-0.00019307, -0.00043191,0.00015079,0.00021407,-0.00078707,0.00025823,-0.00030222,- 0.00197631,-0.00158324,0.00164924,-0.08289757,-0.04891720,-0.01790047, 0.00918742,-0.01035450,0.00415732,0.38697595,0.00793055,0.00061648,0.0 0442363,-0.04336098,-0.00451028,-0.08957552,-0.04301172,-0.01294163,-0 .09054152,0.00976832,0.00068055,0.00401212,-0.00072794,0.00006720,0.00 030443,0.00122425,-0.00042472,-0.00088141,-0.00036197,0.00011318,0.000 29130,0.00092020,0.00047314,-0.00077173,0.04891363,-0.37461192,0.05869 859,-0.01327034,-0.02876060,-0.00531180,0.01253008,0.71148068,-0.00433 117,-0.00075287,-0.00221776,0.01840295,-0.00510881,0.04220999,0.024833 62,0.00125199,0.04837153,-0.00942311,-0.00011443,-0.00155118,0.0002421 0,0.00006763,-0.00016778,-0.00062744,0.00029548,0.00044155,0.00135629, 0.00004301,-0.00000217,-0.00047118,-0.00021844,0.00051457,-0.01789146, -0.05871262,-0.09445921,0.00522409,0.02164494,0.00587166,-0.27902650,0 .17186556,0.38814837,0.00098999,-0.00001658,0.00058517,-0.00401131,0.0 0001650,-0.00967563,-0.00690413,-0.00033034,-0.01841332,-0.00078252,-0 .00059900,-0.00102536,-0.00009128,0.00001077,0.00003942,0.00012765,0.0 0000225,-0.00009845,-0.00211223,0.00004098,0.00042343,0.00011422,0.000 01988,-0.00003140,0.00918066,0.01327461,0.00522398,-0.00112027,-0.0003 0769,-0.00126966,-0.06517986,0.05075731,0.08577351,0.08855789,-0.00028 832,-0.00005052,-0.00018382,0.00137248,-0.00053651,0.00285487,0.000417 64,0.00129144,0.00203996,-0.00049939,-0.00008717,-0.00023606,0.0000102 9,-0.00000427,-0.00001068,-0.00003800,-0.00000764,0.00005243,-0.000432 74,0.00017294,-0.00006874,0.00001939,0.00005107,-0.00000271,0.01035854 ,-0.02875460,-0.02164157,0.00030750,0.00014536,0.00039107,0.06338695,- 0.13347505,-0.12235848,-0.07198129,0.15776022,0.00077718,0.00002811,0. 00038284,-0.00331854,0.00012934,-0.00767578,-0.01226100,-0.00027737,-0 .02275846,0.00016885,-0.00040374,0.00023027,-0.00007070,0.00003412,0.0 0009276,0.00009939,-0.00004497,-0.00006925,-0.00073424,-0.00005031,0.0 0016159,0.00020610,0.00014356,-0.00016027,0.00415542,0.00531352,0.0058 7030,-0.00126976,-0.00039128,-0.00057902,0.09483195,-0.13597014,-0.173 17071,-0.09534310,0.13686816,0.20109428,-0.00226844,0.00039704,0.00224 898,0.00041477,0.00080352,0.00073130,-0.03837971,-0.03636577,-0.000589 58,-0.00574611,-0.02450667,0.00518981,-0.00001680,-0.00022111,-0.00007 754,0.00006778,-0.00065173,0.00003865,-0.00005018,-0.00026139,0.000228 51,-0.00026377,-0.00019180,0.00011151,-0.00093473,-0.00178434,-0.00158 275,0.00019383,0.00017370,0.00012615,-0.00484243,0.00750940,-0.0031089 1,-0.00004068,0.00038322,-0.00015205,0.04431046,-0.00063638,-0.0000256 3,0.00055436,-0.00107759,0.00007335,-0.00122701,-0.03793788,-0.3031713 3,-0.02939632,-0.01079468,-0.01759290,0.00455388,-0.00002256,-0.000170 09,0.00000109,0.00004949,-0.00004008,-0.00008495,-0.00010186,-0.000088 62,0.00031638,-0.00031481,-0.00018608,0.00007417,0.00097131,0.00162271 ,0.00093520,-0.00022759,-0.00010049,-0.00007866,0.00335557,-0.00559551 ,0.00348305,0.00005859,-0.00005568,0.00049433,0.04482296,0.34706356,0. 00133200,0.00118979,-0.00046296,0.00077032,0.00045166,0.00076353,-0.00 050806,-0.02365539,-0.03739529,0.00612366,0.01473706,0.00236966,-0.000 00688,0.00027998,0.00003578,-0.00006448,-0.00002985,0.00006467,0.00012 513,0.00049738,-0.00026906,0.00007112,0.00013457,-0.00003374,-0.001005 48,-0.00172206,-0.00139401,0.00023911,0.00014300,0.00013560,-0.0043195 4,0.00643531,-0.00247968,-0.00034026,0.00063723,-0.00049707,-0.0069463 8,0.03294800,0.04894292,-0.00574410,0.02451234,0.00519235,-0.03835522, 0.03641770,-0.00060909,0.00041444,-0.00080358,0.00072741,-0.00226815,- 0.00039781,0.00224988,-0.00005011,0.00026130,0.00022859,-0.00026457,0. 00019227,0.00011175,-0.00001691,0.00022118,-0.00007757,0.00006780,0.00 065176,0.00003861,-0.00483636,-0.00749955,-0.00310175,-0.00004120,-0.0 0038310,-0.00015200,-0.00093310,0.00178068,-0.00158081,0.00019336,-0.0 0017347,0.00012583,-0.00030772,0.00026704,-0.00023713,0.04427484,0.010 79995,-0.01759927,-0.00455573,0.03798415,-0.30340776,0.02943749,0.0010 7794,0.00007350,0.00122705,0.00063676,-0.00002567,-0.00055440,0.000101 62,-0.00008854,-0.00031633,0.00031557,-0.00018648,-0.00007448,0.000022 55,-0.00017009,-0.00000107,-0.00004950,-0.00004009,0.00008494,-0.00334 945,-0.00558889,-0.00347786,-0.00005845,-0.00005547,-0.00049389,-0.000 97151,0.00162153,-0.00093489,0.00022752,-0.00010042,0.00007859,-0.0002 6716,0.00000008,-0.00017757,-0.04488007,0.34730503,0.00612868,-0.01474 382,0.00237138,-0.00052283,0.02370347,-0.03737140,0.00076978,-0.000451 59,0.00076114,0.00133266,-0.00119016,-0.00046297,0.00012471,-0.0004975 2,-0.00026892,0.00007146,-0.00013459,-0.00003374,-0.00000691,-0.000280 03,0.00003583,-0.00006445,0.00002981,0.00006467,-0.00431298,-0.0064267 6,-0.00247437,-0.00034012,-0.00063658,-0.00049636,-0.00100440,0.001719 13,-0.00139263,0.00023876,-0.00014281,0.00013537,-0.00023716,0.0001775 0,-0.00020956,-0.00694881,-0.03300258,0.04891135,-0.00023142,-0.000874 42,0.00086575,-0.00015649,-0.01789216,-0.01348252,-0.11701664,0.063263 29,0.09927616,-0.01581103,0.00628919,0.03637868,0.00004389,0.00005100, -0.00008067,0.00020846,0.00008411,-0.00003897,-0.00175894,-0.00165628, 0.00107714,0.00001853,-0.00042814,0.00065907,0.00922541,0.01802702,0.0 0576922,-0.00209042,-0.00058594,-0.00159314,0.01018813,-0.01678221,0.0 0585157,-0.00254052,0.00062464,-0.00216346,0.00417952,0.00102410,0.001 17267,0.00412159,0.00093456,0.00435259,0.28127610,-0.00632426,-0.00392 425,-0.00682851,0.01443434,-0.06700759,0.13226829,0.09511959,-0.161242 04,-0.05543322,-0.00873135,0.01370329,-0.00503283,0.00062638,-0.000446 78,-0.00040398,-0.00150125,0.00077508,0.00066021,-0.00098476,0.0003172 8,0.00075702,-0.00235994,-0.00111007,0.00121818,-0.04521188,-0.0752004 5,-0.04003801,0.00865324,0.00236142,0.00771655,-0.05357295,0.07584955, -0.04938506,0.00849145,-0.00229949,0.00817170,0.00750154,-0.02036338,- 0.03099642,-0.00126537,-0.00127790,0.00020555,0.02407835,0.75932288,-0 .00348112,-0.00213498,-0.00582114,0.02044582,0.03978480,0.03983709,0.1 5058788,-0.17090603,-0.28948513,0.02288582,-0.00249830,-0.03933854,0.0 0027802,-0.00032919,-0.00013889,-0.00095824,0.00061545,0.00059151,0.00 201269,0.00098147,-0.00108618,-0.00139341,-0.00034839,0.00008068,-0.02 664365,-0.04107387,-0.02696692,0.00428861,0.00111619,0.00405569,-0.040 88190,0.04864246,-0.04365102,0.00533816,-0.00139383,0.00487372,0.00285 748,-0.01114824,-0.00658623,0.00188370,0.00101259,-0.00237277,-0.24213 291,-0.00210203,0.64523791,-0.00059678,0.00026736,-0.00038958,0.004970 52,-0.00014150,0.00502264,-0.00125755,-0.00171093,0.02069128,0.0027092 3,-0.00130124,0.00325360,0.00005093,-0.00008637,-0.00002974,-0.0000464 0,-0.00002095,0.00006609,-0.00040058,-0.00014372,0.00030943,0.00051510 ,0.00032808,-0.00045574,-0.00211198,-0.00270433,-0.00141791,0.00025886 ,0.00006680,0.00032327,-0.00239787,0.00320552,-0.00178462,0.00037206,- 0.00007562,0.00041613,-0.00112157,0.00051409,-0.00083770,-0.00028918,- 0.00011474,-0.00017780,-0.09565796,-0.06871093,0.08683356,0.09105771,0 .00005386,-0.00006798,-0.00005082,-0.00000102,-0.00346197,-0.00100472, 0.00571906,0.00767592,-0.00984382,0.00026399,-0.00087524,-0.00166796,- 0.00000321,-0.00000172,0.00000703,0.00001697,-0.00001805,-0.00002834,0 .00033075,0.00016621,-0.00018467,-0.00001921,0.00005033,-0.00006470,0. 00008913,0.00060082,0.00012474,-0.00011383,-0.00007619,-0.00003956,0.0 0021433,-0.00060429,0.00019646,-0.00003737,0.00003655,-0.00000724,0.00 044819,0.00017660,-0.00029674,-0.00002624,-0.00014503,0.00072063,-0.06 388101,-0.10682791,0.10177028,0.07116428,0.13241163,-0.00033480,0.0000 0424,-0.00013412,0.00285845,-0.00074262,0.00279404,0.02106964,0.007050 71,-0.02548380,0.00114425,-0.00220019,-0.00046563,0.00002891,-0.000041 24,-0.00001348,-0.00000896,-0.00001693,0.00002929,0.00029249,0.0001097 7,-0.00010602,0.00022124,0.00014700,-0.00018897,-0.00062248,-0.0020052 8,-0.00073187,0.00030850,0.00013283,0.00011339,-0.00147322,0.00194527, -0.00125218,0.00024904,-0.00006066,0.00015775,-0.00051662,-0.00015399, -0.00072128,-0.00015497,-0.00004849,0.00008777,0.08912638,0.09912577,- 0.18975496,-0.11361224,-0.11341681,0.21507555,-0.01581176,-0.00628710, 0.03638333,-0.11705907,-0.06329758,0.09933499,-0.00016177,0.01787572,- 0.01350251,-0.00022877,0.00087326,0.00086567,-0.00175838,0.00165662,0. 00107624,0.00001851,0.00042866,0.00065941,0.00004372,-0.00005090,-0.00 008060,0.00020865,-0.00008401,-0.00003921,0.01018911,0.01678662,0.0058 5748,-0.00254063,-0.00062501,-0.00216333,0.00923359,-0.01803167,0.0057 7858,-0.00209111,0.00058574,-0.00159363,0.00412151,-0.00093471,0.00435 182,0.00418282,-0.00102570,0.00117608,-0.07635524,0.02682247,0.0163189 5,0.00419605,-0.01458933,0.00271353,0.28130257,0.00873205,0.01370276,0 .00502753,-0.09512241,-0.16123579,0.05545510,-0.01447148,-0.06699286,- 0.13225891,0.00632492,-0.00392603,0.00682852,0.00098557,0.00031789,-0. 00075750,0.00236052,-0.00110895,-0.00121681,-0.00062655,-0.00044593,0. 00040407,0.00150081,0.00077598,-0.00066111,0.05354954,0.07584550,0.049 36619,-0.00849031,-0.00230026,-0.00817016,0.04522863,-0.07519019,0.040 05090,-0.00865232,0.00235997,-0.00771638,0.00126890,-0.00127798,-0.000 20288,-0.00751243,-0.02036810,0.03100048,-0.02684560,-0.38410251,0.062 00693,-0.00069659,-0.02862230,0.01005893,-0.02400559,0.75931889,0.0228 9345,0.00249900,-0.03934057,0.15063096,0.17092128,-0.28954497,0.020449 20,-0.03977829,0.03984236,-0.00348227,0.00213721,-0.00582035,0.0020123 5,-0.00098196,-0.00108587,-0.00139307,0.00034713,0.00007900,0.00027812 ,0.00032887,-0.00013894,-0.00095789,-0.00061584,0.00059177,-0.04085681 ,-0.04863687,-0.04362475,0.00533740,0.00139460,0.00487228,-0.02665253, 0.04106596,-0.02696811,0.00428859,-0.00111563,0.00405594,0.00188009,-0 .00101185,-0.00237485,0.00286817,0.01115713,-0.00658608,0.01631038,-0. 06204802,-0.09656294,0.00241609,0.02371331,0.00013776,-0.24219934,0.00 211878,0.64526478,0.00271067,0.00130045,0.00325430,-0.00126447,0.00171 192,0.02069490,0.00497072,0.00013991,0.00502214,-0.00059674,-0.0002673 7,-0.00038945,-0.00040091,0.00014388,0.00030958,0.00051530,-0.00032813 ,-0.00045575,0.00005097,0.00008636,-0.00002979,-0.00004639,0.00002094, 0.00006604,-0.00239678,-0.00320429,-0.00178347,0.00037187,0.00007566,0 .00041595,-0.00211193,0.00270395,-0.00141760,0.00025900,-0.00006684,0. 00032330,-0.00028874,0.00011453,-0.00017790,-0.00112189,-0.00051432,-0 .00083751,0.00419514,0.00069213,0.00241211,-0.00100898,-0.00003362,-0. 00082762,-0.09565262,0.06871704,0.08682783,0.09105753,-0.00026443,-0.0 0087559,0.00166766,-0.00571929,0.00767718,0.00984130,0.00000036,-0.003 46138,0.00100501,-0.00005380,-0.00006796,0.00005082,-0.00033072,0.0001 6622,0.00018463,0.00001911,0.00005043,0.00006477,0.00000321,-0.0000017 2,-0.00000702,-0.00001695,-0.00001805,0.00002832,-0.00021357,-0.000603 81,-0.00019612,0.00003727,0.00003657,0.00000714,-0.00008937,0.00060046 ,-0.00012472,0.00011377,-0.00007614,0.00003955,0.00002612,-0.00014498, -0.00072057,-0.00044810,0.00017674,0.00029708,0.01458563,-0.02862138,- 0.02371400,0.00003373,-0.00048377,-0.00009858,0.06388617,-0.10684427,- 0.10177659,-0.07116495,0.13242509,0.00114539,0.00220027,-0.00046484,0. 02106930,-0.00705362,-0.02548313,0.00285979,0.00074224,0.00279538,-0.0 0033495,-0.00000419,-0.00013419,0.00029227,-0.00010966,-0.00010587,0.0 0022147,-0.00014705,-0.00018901,0.00002891,0.00004127,-0.00001351,-0.0 0000897,0.00001689,0.00002930,-0.00147231,-0.00194534,-0.00125158,0.00 024896,0.00006069,0.00015767,-0.00062382,0.00200544,-0.00073226,0.0003 0851,-0.00013276,0.00011352,-0.00015482,0.00004837,0.00008775,-0.00051 641,0.00015417,-0.00072182,0.00271167,-0.01006046,0.00013659,-0.000827 75,0.00009860,0.00010363,0.08912201,-0.09913031,-0.18974708,-0.1136079 3,0.11342570,0.21506654,-0.00051350,-0.00021640,-0.00040287,0.00127813 ,-0.00022705,0.00432786,-0.01706621,0.00292244,-0.01077586,0.00043962, -0.00053427,0.00085617,-0.00003799,-0.00001682,0.00004011,-0.00015653, 0.00003608,0.00009711,-0.00034097,0.00008893,0.00003585,0.00006933,0.0 0040562,-0.00043978,-0.02096524,-0.04281820,0.01421362,0.00067220,0.00 118244,0.00333898,-0.18131530,-0.04619700,0.08959132,-0.01218810,0.000 29006,0.01211740,0.00072502,0.00088814,0.00042542,-0.00019880,-0.00044 944,-0.00026889,-0.00103140,0.00219450,-0.00072068,0.00047767,0.000364 99,-0.00038288,0.00008599,-0.00057854,0.00110557,0.00067548,-0.0003790 8,-0.00073591,0.56813485,-0.00024615,-0.00003290,0.00012371,0.00007278 ,-0.00181164,0.00279056,-0.00144383,0.00240547,0.00397039,0.00023391,- 0.00090033,0.00005697,0.00003013,-0.00007009,0.00002857,0.00000966,-0. 00020850,-0.00010641,-0.00001650,0.00011346,0.00006561,0.00000165,0.00 020508,-0.00009029,-0.04365228,-0.05772170,0.02737955,0.00206647,-0.00 386398,-0.00140049,-0.05269325,-0.06844055,0.03071695,0.00842465,0.007 69722,-0.00764292,0.00195874,0.00096981,0.00030264,-0.00031783,-0.0002 3550,-0.00003743,0.00207210,-0.00501364,-0.00207837,0.00047838,0.00105 417,-0.00033267,0.00136764,0.00311592,-0.00226625,-0.00082017,-0.00011 714,-0.00049061,0.33770121,1.18818235,0.00147718,0.00032361,0.00090875 ,-0.00684006,-0.00007478,-0.01477840,-0.00304085,-0.00267539,-0.003287 10,-0.00072229,0.00067527,-0.00057473,-0.00011191,0.00001727,0.0000226 1,0.00028780,-0.00007973,-0.00024905,-0.00007428,0.00001435,-0.0001218 9,-0.00016291,-0.00039411,0.00024006,0.02579053,0.04317345,0.00492241, 0.00288063,0.00014450,0.00043546,0.07871570,0.00904157,-0.12915664,0.0 2028437,0.00424390,-0.01331156,-0.00065869,-0.00058427,-0.00011403,0.0 0047434,0.00042412,0.00042568,-0.00127593,0.00770932,0.00606955,-0.000 38294,-0.00015916,0.00012574,-0.00292482,-0.01009837,0.00464334,-0.000 33790,0.00023302,0.00063289,-0.25953389,-0.20675919,0.34206322,0.00044 060,0.00053455,0.00085605,-0.01705300,-0.00292154,-0.01076637,0.001281 82,0.00022779,0.00433653,-0.00051456,0.00021658,-0.00040378,-0.0003409 5,-0.00008897,0.00003588,0.00006939,-0.00040615,-0.00044014,-0.0000376 7,0.00001678,0.00003996,-0.00015674,-0.00003608,0.00009724,-0.18129199 ,0.04615782,0.08955962,-0.01218814,-0.00029044,0.01211917,-0.02097896, 0.04283402,0.01421029,0.00067385,-0.00118248,0.00333940,-0.00019897,0. 00044975,-0.00026924,0.00072640,-0.00088812,0.00042573,0.00008606,0.00 057599,0.00110332,0.00067583,0.00037935,-0.00073657,-0.00102986,-0.002 19376,-0.00072247,0.00047789,-0.00036519,-0.00038321,0.04006727,-0.026 39412,-0.02983662,0.56813959,-0.00023464,-0.00089998,-0.00005700,0.001 44542,0.00240358,-0.00396925,-0.00007671,-0.00181304,-0.00279377,0.000 24669,-0.00003312,-0.00012354,0.00001656,0.00011350,-0.00006567,-0.000 00170,0.00020527,0.00009045,-0.00003021,-0.00007001,-0.00002855,-0.000 00962,-0.00020826,0.00010621,0.05266214,-0.06843298,-0.03070130,-0.008 42580,0.00769755,0.00764561,0.04366161,-0.05771340,-0.02737809,-0.0020 6592,-0.00386428,0.00139995,0.00031869,-0.00023541,0.00003785,-0.00195 760,0.00096976,-0.00030257,-0.00136731,0.00311893,0.00226746,0.0008203 2,-0.00011706,0.00049061,-0.00207265,-0.00501489,0.00207920,-0.0004788 2,0.00105392,0.00033227,0.02640966,-0.15689249,-0.02035603,-0.33772327 ,1.18814767,-0.00072321,-0.00067534,-0.00057447,-0.00303062,0.00267230 ,-0.00328407,-0.00684709,0.00007391,-0.01478887,0.00147792,-0.00032386 ,0.00090968,-0.00007445,-0.00001425,-0.00012192,-0.00016287,0.00039459 ,0.00024040,-0.00011218,-0.00001724,0.00002272,0.00028794,0.00007981,- 0.00024922,0.07868137,-0.00901675,-0.12914660,0.02028666,-0.00424251,- 0.01331253,0.02580233,-0.04317740,0.00493185,0.00288004,-0.00014434,0. 00043457,0.00047517,-0.00042445,0.00042648,-0.00065968,0.00058451,-0.0 0011479,-0.00292409,0.01010043,0.00464538,-0.00033841,-0.00023324,0.00 063336,-0.00127517,-0.00770769,0.00606982,-0.00038345,0.00015924,0.000 12583,-0.02984118,0.02035742,0.01470540,-0.25952983,0.20671879,0.34204 406,0.00006385,0.00000849,0.00004722,-0.00011143,0.00001200,-0.0010933 0,0.00032171,-0.00091714,0.00066231,-0.00016913,0.00007051,-0.00014787 ,0.00004573,0.00003403,-0.00003122,0.00003667,0.00003615,0.00000131,0. 00008859,-0.00004207,-0.00005324,-0.00000508,-0.00009452,0.00005953,-0 .00287633,0.00062781,0.00389354,0.00002651,-0.00085848,-0.00085454,-0. 01739478,-0.03700476,0.02064573,-0.00057445,-0.00092076,-0.00012409,0. 00049767,-0.00019345,0.00003910,-0.00001246,0.00017146,0.00001072,-0.0 0064244,-0.00000297,-0.00007369,-0.00014483,-0.00012403,0.00028823,-0. 00033021,-0.00057392,0.00013356,-0.00007739,0.00009447,0.00024029,-0.2 1480243,-0.33732159,0.09971938,-0.00177230,0.00180128,0.00336042,0.218 72990,0.00027373,0.00005049,0.00003528,-0.00061719,0.00049241,-0.00273 505,0.00124737,-0.00158337,-0.00140621,-0.00026588,0.00059172,-0.00012 940,0.00001643,0.00005619,-0.00003116,0.00003714,0.00011099,0.00002615 ,0.00006696,-0.00009181,-0.00005685,-0.00002056,-0.00018821,0.00010684 ,-0.00180035,0.00461473,0.00402618,-0.00054872,-0.00011218,-0.00044267 ,-0.02535783,-0.02703266,0.01551939,-0.00006010,-0.00147505,0.00018623 ,-0.00101701,-0.00089664,-0.00013770,0.00012078,0.00021106,0.00002400, -0.00180721,0.00302857,0.00112091,-0.00027474,-0.00062668,0.00031714,- 0.00104208,-0.00233181,0.00136027,0.00029642,0.00011303,0.00035136,-0. 35768807,-0.77845480,0.22446371,0.01857989,0.01527748,-0.01341832,0.37 350440,0.92913144,-0.00027998,-0.00004437,-0.00010950,0.00093557,0.000 01053,0.00269877,0.00024194,0.00061187,0.00150600,0.00009298,-0.000194 90,0.00007253,-0.00000694,-0.00003063,0.00000664,-0.00004918,-0.000021 25,0.00002777,-0.00002687,0.00000746,0.00004118,0.00001605,0.00008696, -0.00002167,0.00121167,-0.00303138,-0.00294945,-0.00036229,0.00037730, 0.00017225,0.02084443,0.02694227,0.00247456,-0.00037294,-0.00028630,0. 00055516,0.00027947,0.00026892,-0.00018338,-0.00002086,-0.00012256,-0. 00001517,0.00015764,-0.00216391,-0.00143208,0.00040930,0.00037129,-0.0 0010964,0.00052020,0.00197816,-0.00100034,0.00003923,-0.00006652,-0.00 021095,0.09986667,0.21061622,-0.11684201,0.00364107,-0.00056040,0.0017 2583,-0.12145705,-0.23156435,0.09977830,-0.00016942,-0.00007064,-0.000 14790,0.00032307,0.00091648,0.00066210,-0.00011288,-0.00001224,-0.0010 9544,0.00006421,-0.00000858,0.00004741,0.00008864,0.00004209,-0.000053 25,-0.00000510,0.00009465,0.00005964,0.00004567,-0.00003402,-0.0000311 9,0.00003671,-0.00003609,0.00000122,-0.01740098,0.03700651,0.02064773, -0.00057477,0.00092064,-0.00012391,-0.00287479,-0.00062993,0.00389512, 0.00002634,0.00085847,-0.00085471,-0.00001229,-0.00017150,0.00001086,0 .00049693,0.00019372,0.00003891,-0.00033029,0.00057478,0.00013397,-0.0 0007742,-0.00009451,0.00024042,-0.00064285,0.00000260,-0.00007335,-0.0 0014485,0.00012407,0.00028828,-0.00177131,-0.00180211,0.00335945,-0.21 485312,0.33736458,0.09973708,0.00080111,-0.00100147,-0.00087623,0.2187 8606,0.00026645,0.00059158,0.00012943,-0.00125008,-0.00158248,0.001405 75,0.00062056,0.00049295,0.00273885,-0.00027428,0.00005067,-0.00003558 ,-0.00006703,-0.00009185,0.00005689,0.00002059,-0.00018841,-0.00010700 ,-0.00001634,0.00005614,0.00003112,-0.00003720,0.00011083,-0.00002598, 0.02536327,-0.02702914,-0.01551960,0.00006007,-0.00147494,-0.00018664, 0.00179567,0.00461656,-0.00402706,0.00054871,-0.00011195,0.00044302,-0 .00012130,0.00021105,-0.00002431,0.00101691,-0.00089639,0.00013785,0.0 0104195,-0.00233393,-0.00136122,-0.00029643,0.00011303,-0.00035146,0.0 0180747,0.00302947,-0.00112176,0.00027499,-0.00062663,-0.00031696,-0.0 1857875,0.01527470,0.01341631,0.35772616,-0.77839877,-0.22445454,0.001 00194,-0.00906650,-0.00102506,-0.37355874,0.92906809,0.00009328,0.0001 9488,0.00007261,0.00023990,-0.00061119,0.00150474,0.00093742,-0.000010 34,0.00270127,-0.00028025,0.00004447,-0.00010973,-0.00002688,-0.000007 49,0.00004119,0.00001606,-0.00008707,-0.00002176,-0.00000689,0.0000306 1,0.00000662,-0.00004921,0.00002118,0.00002786,0.02084875,-0.02694212, 0.00247355,-0.00037280,0.00028635,0.00055502,0.00120966,0.00303294,-0. 00295094,-0.00036227,-0.00037721,0.00017241,-0.00002110,0.00012258,-0. 00001537,0.00027961,-0.00026889,-0.00018303,0.00052010,-0.00197894,-0. 00100078,0.00003930,0.00006655,-0.00021105,0.00015747,0.00216359,-0.00 143213,0.00040950,-0.00037123,-0.00010957,0.00364194,0.00056011,0.0017 2537,0.09988350,-0.21061190,-0.11683975,-0.00087639,0.00102523,-0.0001 5761,-0.12147642,0.23155815,0.09977909,-0.00016521,0.00000442,-0.00005 258,0.00087272,-0.00016467,0.00159625,0.00087311,0.00016471,0.00159709 ,-0.00016519,-0.00000444,-0.00005251,0.00010745,0.00005770,-0.00004946 ,-0.00000303,0.00002697,-0.00001520,0.00010740,-0.00005770,-0.00004947 ,-0.00000302,-0.00002694,-0.00001523,-0.04759773,-0.02930607,0.0438536 6,-0.00285837,0.00295603,0.00132506,-0.04760696,0.02930316,0.04385697, -0.00285782,-0.00295639,0.00132479,-0.00003899,-0.00010232,0.00005145, -0.00003901,0.00010236,0.00005139,0.00008117,-0.00110051,-0.00109408,- 0.00017344,-0.00012136,0.00012876,0.00008096,0.00110032,-0.00109359,-0 .00017345,0.00012136,0.00012870,-0.16223496,0.11029278,0.07291408,-0.1 6221958,-0.11030499,0.07291370,0.01829895,-0.00264347,-0.00480499,0.01 829876,0.00265700,-0.00480539,0.38741628,-0.00064341,-0.00008740,-0.00 054166,0.00245746,0.00086897,0.00503105,-0.00245717,0.00086954,-0.0050 3397,0.00064343,-0.00008727,0.00054206,0.00003297,0.00000377,-0.000050 50,-0.00014372,0.00019219,0.00018152,-0.00003308,0.00000374,0.00005056 ,0.00014378,0.00019200,-0.00018144,-0.03081562,-0.00681630,0.01602814, -0.00206520,0.00138371,0.00082579,0.03081186,-0.00681932,-0.01601881,0 .00206374,0.00138391,-0.00082567,-0.00022381,-0.00017230,0.00016909,0. 00022324,-0.00017201,-0.00016915,0.00004427,0.00129415,-0.00023030,-0. 00060077,-0.00035708,0.00008646,-0.00004398,0.00129535,0.00023050,0.00 060059,-0.00035683,-0.00008611,0.09520155,-0.14525177,-0.06269998,-0.0 9521056,-0.14529087,0.06270953,0.00068904,-0.13181892,-0.00215855,-0.0 0067669,-0.13181457,0.00215891,0.00000208,0.56155361,0.00011585,-0.000 00059,0.00002246,0.00128609,-0.00033175,0.00143261,0.00128845,0.000332 44,0.00143451,0.00011568,0.00000065,0.00002235,-0.00000609,-0.00002401 ,0.00006129,0.00000526,-0.00004810,0.00003675,-0.00000607,0.00002400,0 .00006129,0.00000524,0.00004803,0.00003683,0.04228597,0.01420018,-0.01 280996,0.00130014,-0.00106788,-0.00010809,0.04228625,-0.01419727,-0.01 281052,0.00129950,0.00106802,-0.00010800,-0.00012123,0.00013196,-0.000 08960,-0.00012085,-0.00013193,-0.00008932,-0.00053760,-0.00146059,-0.0 0132879,0.00047421,-0.00007109,-0.00008509,-0.00053740,0.00145992,-0.0 0132828,0.00047396,0.00007108,-0.00008510,0.07344122,-0.07575920,-0.09 847935,0.07343775,0.07577478,-0.09847745,-0.00438864,0.00135622,0.0139 6934,-0.00438849,-0.00135737,0.01396854,-0.22770870,-0.00001748,0.1947 4641\\-0.00000852,-0.00002578,0.00001211,0.00003054,-0.00003172,0.0001 2557,-0.00002730,0.00009562,0.00011830,0.00002480,0.00003250,-0.000047 51,0.00000406,-0.00000116,-0.00000865,-0.00000352,0.00000903,-0.000002 20,0.00000182,-0.00000214,0.00002176,0.00001514,0.00000670,-0.00001329 ,-0.00005959,-0.00009845,-0.00002711,0.00002517,0.00002617,-0.00001381 ,-0.00010658,0.00011181,0.00000687,0.00005240,-0.00005457,-0.00003939, -0.00001247,-0.00010009,-0.00001508,0.00000038,-0.00001171,0.00000164, 0.00003089,-0.00003274,-0.00007179,-0.00000570,0.00000995,0.00000017,0 .00002337,0.00006660,-0.00006600,-0.00000740,-0.00000443,-0.00000159,0 .00002838,-0.00003759,0.00000767,-0.00000020,0.00003689,0.00001918,-0. 00000051,-0.00000330,-0.00000312,0.00000221,0.00000289,-0.00000384,-0. 00000736,0.00000554,0.00000011\\\@
IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS.
-- HERODOTUS
IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED;
TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR.
-- HORACE
THE BIGGER THEY COME, THE HARDER THEY FALL.
-- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899
Job cpu time: 0 days 0 hours 0 minutes 4.7 seconds.
File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 5 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 13 15:59:51 2013.