Log. File1EXO
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74527/Gau-16509.inp -scrdir=/home/scan-user-1/run/74527/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16510.
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.4021421.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;
-----
EXO 1
-----
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C -0.96633 0.76188 1.43874
C -1.37076 1.35503 0.13334
C -1.36958 -1.3559 0.1354
C -0.9652 -0.76038 1.43974
H 0.04441 1.1472 1.74426
H -1.69383 1.13142 2.21483
H 0.04643 -1.14375 1.74474
H -1.6915 -1.12997 2.2169
C 0.29182 0.7047 -1.1006
H -0.06577 1.34648 -1.90937
C 0.29249 -0.70541 -1.10028
H -0.06538 -1.34801 -1.90824
H -1.20974 -2.44161 0.0321
H -1.21206 2.44075 0.02845
C -2.30604 -0.69988 -0.66289
H -2.91277 -1.25741 -1.3909
C -2.30664 0.69694 -0.66399
H -2.91384 1.25281 -1.39288
C 1.42552 -1.1394 -0.23853
C 1.42429 1.14007 -0.23873
O 2.07725 0.00075 0.27354
O 1.88623 -2.21808 0.09879
O 1.88361 2.21936 0.09855
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) 1.4898 estimate D2E/DX2 !
! R2 R(1,4) 1.5223 estimate D2E/DX2 !
! R3 R(1,5) 1.124 estimate D2E/DX2 !
! R4 R(1,6) 1.1261 estimate D2E/DX2 !
! R5 R(2,9) 2.1702 calc D2E/DXDY, step= 0.0026 !
! R6 R(2,10) 2.424 estimate D2E/DX2 !
! R7 R(2,14) 1.1023 estimate D2E/DX2 !
! R8 R(2,17) 1.3945 estimate D2E/DX2 !
! R9 R(3,4) 1.4898 estimate D2E/DX2 !
! R10 R(3,11) 2.1708 calc D2E/DXDY, step= 0.0026 !
! R11 R(3,12) 2.4243 estimate D2E/DX2 !
! R12 R(3,13) 1.1023 estimate D2E/DX2 !
! R13 R(3,15) 1.3945 estimate D2E/DX2 !
! R14 R(4,7) 1.124 estimate D2E/DX2 !
! R15 R(4,8) 1.1261 estimate D2E/DX2 !
! R16 R(5,20) 2.4159 estimate D2E/DX2 !
! R17 R(5,21) 2.7586 estimate D2E/DX2 !
! R18 R(5,23) 2.6908 estimate D2E/DX2 !
! R19 R(7,19) 2.4156 estimate D2E/DX2 !
! R20 R(7,21) 2.7565 estimate D2E/DX2 !
! R21 R(7,22) 2.6922 estimate D2E/DX2 !
! R22 R(9,10) 1.0926 estimate D2E/DX2 !
! R23 R(9,11) 1.4101 estimate D2E/DX2 !
! R24 R(9,14) 2.5594 estimate D2E/DX2 !
! R25 R(9,17) 2.6349 estimate D2E/DX2 !
! R26 R(9,20) 1.4882 estimate D2E/DX2 !
! R27 R(10,17) 2.6447 estimate D2E/DX2 !
! R28 R(11,12) 1.0926 estimate D2E/DX2 !
! R29 R(11,13) 2.5599 estimate D2E/DX2 !
! R30 R(11,15) 2.6351 estimate D2E/DX2 !
! R31 R(11,19) 1.4882 estimate D2E/DX2 !
! R32 R(12,15) 2.6442 estimate D2E/DX2 !
! R33 R(15,16) 1.0995 estimate D2E/DX2 !
! R34 R(15,17) 1.3968 estimate D2E/DX2 !
! R35 R(17,18) 1.0995 estimate D2E/DX2 !
! R36 R(19,21) 1.4096 estimate D2E/DX2 !
! R37 R(19,22) 1.2205 estimate D2E/DX2 !
! R38 R(20,21) 1.4095 estimate D2E/DX2 !
! R39 R(20,23) 1.2205 estimate D2E/DX2 !
! A1 A(2,1,4) 113.5108 estimate D2E/DX2 !
! A2 A(2,1,5) 110.2303 estimate D2E/DX2 !
! A3 A(2,1,6) 107.3284 estimate D2E/DX2 !
! A4 A(4,1,5) 109.9964 estimate D2E/DX2 !
! A5 A(4,1,6) 109.1587 estimate D2E/DX2 !
! A6 A(5,1,6) 106.3258 estimate D2E/DX2 !
! A7 A(1,2,9) 99.8418 estimate D2E/DX2 !
! A8 A(1,2,10) 126.2174 estimate D2E/DX2 !
! A9 A(1,2,14) 115.8786 estimate D2E/DX2 !
! A10 A(1,2,17) 119.6888 estimate D2E/DX2 !
! A11 A(10,2,14) 81.128 estimate D2E/DX2 !
! A12 A(14,2,17) 120.4677 estimate D2E/DX2 !
! A13 A(4,3,11) 99.832 estimate D2E/DX2 !
! A14 A(4,3,12) 126.2074 estimate D2E/DX2 !
! A15 A(4,3,13) 115.8758 estimate D2E/DX2 !
! A16 A(4,3,15) 119.6981 estimate D2E/DX2 !
! A17 A(12,3,13) 81.1527 estimate D2E/DX2 !
! A18 A(13,3,15) 120.4712 estimate D2E/DX2 !
! A19 A(1,4,3) 113.5132 estimate D2E/DX2 !
! A20 A(1,4,7) 109.9943 estimate D2E/DX2 !
! A21 A(1,4,8) 109.1584 estimate D2E/DX2 !
! A22 A(3,4,7) 110.2141 estimate D2E/DX2 !
! A23 A(3,4,8) 107.3354 estimate D2E/DX2 !
! A24 A(7,4,8) 106.336 estimate D2E/DX2 !
! A25 A(1,5,20) 106.8277 estimate D2E/DX2 !
! A26 A(1,5,21) 112.0408 estimate D2E/DX2 !
! A27 A(1,5,23) 125.8014 estimate D2E/DX2 !
! A28 A(21,5,23) 48.3819 estimate D2E/DX2 !
! A29 A(4,7,19) 106.8832 estimate D2E/DX2 !
! A30 A(4,7,21) 112.1249 estimate D2E/DX2 !
! A31 A(4,7,22) 125.821 estimate D2E/DX2 !
! A32 A(21,7,22) 48.3892 estimate D2E/DX2 !
! A33 A(2,9,11) 107.4512 estimate D2E/DX2 !
! A34 A(2,9,20) 99.5562 estimate D2E/DX2 !
! A35 A(10,9,11) 125.9935 estimate D2E/DX2 !
! A36 A(10,9,14) 74.6809 estimate D2E/DX2 !
! A37 A(10,9,20) 120.3896 estimate D2E/DX2 !
! A38 A(11,9,14) 132.7259 estimate D2E/DX2 !
! A39 A(11,9,17) 89.8556 estimate D2E/DX2 !
! A40 A(11,9,20) 106.9805 estimate D2E/DX2 !
! A41 A(14,9,17) 49.415 estimate D2E/DX2 !
! A42 A(14,9,20) 89.6114 estimate D2E/DX2 !
! A43 A(17,9,20) 130.944 estimate D2E/DX2 !
! A44 A(3,11,9) 107.423 estimate D2E/DX2 !
! A45 A(3,11,19) 99.5506 estimate D2E/DX2 !
! A46 A(9,11,12) 126.0013 estimate D2E/DX2 !
! A47 A(9,11,13) 132.6909 estimate D2E/DX2 !
! A48 A(9,11,15) 89.8554 estimate D2E/DX2 !
! A49 A(9,11,19) 106.985 estimate D2E/DX2 !
! A50 A(12,11,13) 74.6937 estimate D2E/DX2 !
! A51 A(12,11,19) 120.401 estimate D2E/DX2 !
! A52 A(13,11,15) 49.4075 estimate D2E/DX2 !
! A53 A(13,11,19) 89.59 estimate D2E/DX2 !
! A54 A(15,11,19) 130.941 estimate D2E/DX2 !
! A55 A(3,15,16) 120.7343 estimate D2E/DX2 !
! A56 A(3,15,17) 118.1108 estimate D2E/DX2 !
! A57 A(11,15,16) 115.6699 estimate D2E/DX2 !
! A58 A(11,15,17) 90.137 estimate D2E/DX2 !
! A59 A(12,15,16) 91.8033 estimate D2E/DX2 !
! A60 A(12,15,17) 104.1884 estimate D2E/DX2 !
! A61 A(16,15,17) 120.4179 estimate D2E/DX2 !
! A62 A(2,17,15) 118.1105 estimate D2E/DX2 !
! A63 A(2,17,18) 120.7344 estimate D2E/DX2 !
! A64 A(9,17,15) 90.152 estimate D2E/DX2 !
! A65 A(9,17,18) 115.675 estimate D2E/DX2 !
! A66 A(10,17,15) 104.2179 estimate D2E/DX2 !
! A67 A(10,17,18) 91.8102 estimate D2E/DX2 !
! A68 A(15,17,18) 120.4186 estimate D2E/DX2 !
! A69 A(7,19,11) 92.3661 estimate D2E/DX2 !
! A70 A(11,19,21) 109.0557 estimate D2E/DX2 !
! A71 A(11,19,22) 134.844 estimate D2E/DX2 !
! A72 A(21,19,22) 116.1002 estimate D2E/DX2 !
! A73 A(5,20,9) 92.3835 estimate D2E/DX2 !
! A74 A(9,20,21) 109.0574 estimate D2E/DX2 !
! A75 A(9,20,23) 134.8382 estimate D2E/DX2 !
! A76 A(21,20,23) 116.1043 estimate D2E/DX2 !
! A77 A(5,21,7) 49.0882 estimate D2E/DX2 !
! A78 A(5,21,19) 100.9012 estimate D2E/DX2 !
! A79 A(7,21,20) 100.8525 estimate D2E/DX2 !
! A80 A(19,21,20) 107.9136 estimate D2E/DX2 !
! D1 D(4,1,2,9) -65.9606 estimate D2E/DX2 !
! D2 D(4,1,2,10) -71.1456 estimate D2E/DX2 !
! D3 D(4,1,2,14) -169.3556 estimate D2E/DX2 !
! D4 D(4,1,2,17) 32.9303 estimate D2E/DX2 !
! D5 D(5,1,2,9) 57.9405 estimate D2E/DX2 !
! D6 D(5,1,2,10) 52.7555 estimate D2E/DX2 !
! D7 D(5,1,2,14) -45.4545 estimate D2E/DX2 !
! D8 D(5,1,2,17) 156.8314 estimate D2E/DX2 !
! D9 D(6,1,2,9) 173.3323 estimate D2E/DX2 !
! D10 D(6,1,2,10) 168.1474 estimate D2E/DX2 !
! D11 D(6,1,2,14) 69.9373 estimate D2E/DX2 !
! D12 D(6,1,2,17) -87.7767 estimate D2E/DX2 !
! D13 D(2,1,4,3) -0.0367 estimate D2E/DX2 !
! D14 D(2,1,4,7) 123.9703 estimate D2E/DX2 !
! D15 D(2,1,4,8) -119.7168 estimate D2E/DX2 !
! D16 D(5,1,4,3) -124.065 estimate D2E/DX2 !
! D17 D(5,1,4,7) -0.0579 estimate D2E/DX2 !
! D18 D(5,1,4,8) 116.2549 estimate D2E/DX2 !
! D19 D(6,1,4,3) 119.6332 estimate D2E/DX2 !
! D20 D(6,1,4,7) -116.3598 estimate D2E/DX2 !
! D21 D(6,1,4,8) -0.047 estimate D2E/DX2 !
! D22 D(2,1,5,20) -42.4119 estimate D2E/DX2 !
! D23 D(2,1,5,21) -74.5698 estimate D2E/DX2 !
! D24 D(2,1,5,23) -20.83 estimate D2E/DX2 !
! D25 D(4,1,5,20) 83.4994 estimate D2E/DX2 !
! D26 D(4,1,5,21) 51.3415 estimate D2E/DX2 !
! D27 D(4,1,5,23) 105.0813 estimate D2E/DX2 !
! D28 D(6,1,5,20) -158.4337 estimate D2E/DX2 !
! D29 D(6,1,5,21) 169.4084 estimate D2E/DX2 !
! D30 D(6,1,5,23) -136.8517 estimate D2E/DX2 !
! D31 D(1,2,9,11) 61.4138 estimate D2E/DX2 !
! D32 D(1,2,9,20) -49.8934 estimate D2E/DX2 !
! D33 D(1,2,17,15) -34.3901 estimate D2E/DX2 !
! D34 D(1,2,17,18) 155.4007 estimate D2E/DX2 !
! D35 D(14,2,17,15) 168.9297 estimate D2E/DX2 !
! D36 D(14,2,17,18) -1.2794 estimate D2E/DX2 !
! D37 D(11,3,4,1) 65.9933 estimate D2E/DX2 !
! D38 D(11,3,4,7) -57.8942 estimate D2E/DX2 !
! D39 D(11,3,4,8) -173.2937 estimate D2E/DX2 !
! D40 D(12,3,4,1) 71.1477 estimate D2E/DX2 !
! D41 D(12,3,4,7) -52.7398 estimate D2E/DX2 !
! D42 D(12,3,4,8) -168.1393 estimate D2E/DX2 !
! D43 D(13,3,4,1) 169.3837 estimate D2E/DX2 !
! D44 D(13,3,4,7) 45.4961 estimate D2E/DX2 !
! D45 D(13,3,4,8) -69.9034 estimate D2E/DX2 !
! D46 D(15,3,4,1) -32.8744 estimate D2E/DX2 !
! D47 D(15,3,4,7) -156.7619 estimate D2E/DX2 !
! D48 D(15,3,4,8) 87.8386 estimate D2E/DX2 !
! D49 D(4,3,11,9) -61.3644 estimate D2E/DX2 !
! D50 D(4,3,11,19) 49.9369 estimate D2E/DX2 !
! D51 D(4,3,15,16) -155.418 estimate D2E/DX2 !
! D52 D(4,3,15,17) 34.3763 estimate D2E/DX2 !
! D53 D(13,3,15,16) 1.2901 estimate D2E/DX2 !
! D54 D(13,3,15,17) -168.9157 estimate D2E/DX2 !
! D55 D(1,4,7,19) -83.537 estimate D2E/DX2 !
! D56 D(1,4,7,21) -51.3435 estimate D2E/DX2 !
! D57 D(1,4,7,22) -105.1421 estimate D2E/DX2 !
! D58 D(3,4,7,19) 42.3642 estimate D2E/DX2 !
! D59 D(3,4,7,21) 74.5577 estimate D2E/DX2 !
! D60 D(3,4,7,22) 20.7592 estimate D2E/DX2 !
! D61 D(8,4,7,19) 158.3917 estimate D2E/DX2 !
! D62 D(8,4,7,21) -169.4148 estimate D2E/DX2 !
! D63 D(8,4,7,22) 136.7867 estimate D2E/DX2 !
! D64 D(1,5,20,9) 4.0232 estimate D2E/DX2 !
! D65 D(1,5,21,7) -53.7725 estimate D2E/DX2 !
! D66 D(1,5,21,19) -18.5785 estimate D2E/DX2 !
! D67 D(23,5,21,7) -172.7526 estimate D2E/DX2 !
! D68 D(23,5,21,19) -137.5586 estimate D2E/DX2 !
! D69 D(4,7,19,11) -3.9496 estimate D2E/DX2 !
! D70 D(4,7,21,5) 53.78 estimate D2E/DX2 !
! D71 D(4,7,21,20) 18.6261 estimate D2E/DX2 !
! D72 D(22,7,21,5) 172.7197 estimate D2E/DX2 !
! D73 D(22,7,21,20) 137.5658 estimate D2E/DX2 !
! D74 D(17,9,10,2) 30.1314 estimate D2E/DX2 !
! D75 D(2,9,11,3) -0.0302 estimate D2E/DX2 !
! D76 D(2,9,11,12) 102.6869 estimate D2E/DX2 !
! D77 D(2,9,11,13) -0.3935 estimate D2E/DX2 !
! D78 D(2,9,11,15) 27.0361 estimate D2E/DX2 !
! D79 D(2,9,11,19) -106.1522 estimate D2E/DX2 !
! D80 D(10,9,11,3) -102.7822 estimate D2E/DX2 !
! D81 D(10,9,11,12) -0.0651 estimate D2E/DX2 !
! D82 D(10,9,11,13) -103.1455 estimate D2E/DX2 !
! D83 D(10,9,11,15) -75.7159 estimate D2E/DX2 !
! D84 D(10,9,11,19) 151.0958 estimate D2E/DX2 !
! D85 D(14,9,11,3) 0.3018 estimate D2E/DX2 !
! D86 D(14,9,11,12) 103.0189 estimate D2E/DX2 !
! D87 D(14,9,11,13) -0.0615 estimate D2E/DX2 !
! D88 D(14,9,11,15) 27.3682 estimate D2E/DX2 !
! D89 D(14,9,11,19) -105.8202 estimate D2E/DX2 !
! D90 D(17,9,11,3) -27.0828 estimate D2E/DX2 !
! D91 D(17,9,11,12) 75.6343 estimate D2E/DX2 !
! D92 D(17,9,11,13) -27.4461 estimate D2E/DX2 !
! D93 D(17,9,11,15) -0.0164 estimate D2E/DX2 !
! D94 D(17,9,11,19) -133.2048 estimate D2E/DX2 !
! D95 D(20,9,11,3) 106.1076 estimate D2E/DX2 !
! D96 D(20,9,11,12) -151.1752 estimate D2E/DX2 !
! D97 D(20,9,11,13) 105.7444 estimate D2E/DX2 !
! D98 D(20,9,11,15) 133.174 estimate D2E/DX2 !
! D99 D(20,9,11,19) -0.0143 estimate D2E/DX2 !
! D100 D(11,9,17,15) 0.031 estimate D2E/DX2 !
! D101 D(11,9,17,18) -124.2366 estimate D2E/DX2 !
! D102 D(14,9,17,15) -153.5507 estimate D2E/DX2 !
! D103 D(14,9,17,18) 82.1817 estimate D2E/DX2 !
! D104 D(20,9,17,15) -112.5787 estimate D2E/DX2 !
! D105 D(20,9,17,18) 123.1537 estimate D2E/DX2 !
! D106 D(2,9,20,5) 22.2243 estimate D2E/DX2 !
! D107 D(2,9,20,21) 111.147 estimate D2E/DX2 !
! D108 D(2,9,20,23) -68.9757 estimate D2E/DX2 !
! D109 D(10,9,20,5) 117.4927 estimate D2E/DX2 !
! D110 D(10,9,20,21) -153.5845 estimate D2E/DX2 !
! D111 D(10,9,20,23) 26.2927 estimate D2E/DX2 !
! D112 D(11,9,20,5) -89.4534 estimate D2E/DX2 !
! D113 D(11,9,20,21) -0.5306 estimate D2E/DX2 !
! D114 D(11,9,20,23) 179.3467 estimate D2E/DX2 !
! D115 D(14,9,20,5) 45.5675 estimate D2E/DX2 !
! D116 D(14,9,20,21) 134.4903 estimate D2E/DX2 !
! D117 D(14,9,20,23) -45.6324 estimate D2E/DX2 !
! D118 D(17,9,20,5) 15.7017 estimate D2E/DX2 !
! D119 D(17,9,20,21) 104.6245 estimate D2E/DX2 !
! D120 D(17,9,20,23) -75.4982 estimate D2E/DX2 !
! D121 D(15,11,12,3) -30.1203 estimate D2E/DX2 !
! D122 D(9,11,15,16) 124.2873 estimate D2E/DX2 !
! D123 D(9,11,15,17) 0.031 estimate D2E/DX2 !
! D124 D(13,11,15,16) -82.1934 estimate D2E/DX2 !
! D125 D(13,11,15,17) 153.5502 estimate D2E/DX2 !
! D126 D(19,11,15,16) -123.0982 estimate D2E/DX2 !
! D127 D(19,11,15,17) 112.6455 estimate D2E/DX2 !
! D128 D(3,11,19,7) -22.2659 estimate D2E/DX2 !
! D129 D(3,11,19,21) -111.0913 estimate D2E/DX2 !
! D130 D(3,11,19,22) 69.0375 estimate D2E/DX2 !
! D131 D(9,11,19,7) 89.3802 estimate D2E/DX2 !
! D132 D(9,11,19,21) 0.5547 estimate D2E/DX2 !
! D133 D(9,11,19,22) -179.3165 estimate D2E/DX2 !
! D134 D(12,11,19,7) -117.5196 estimate D2E/DX2 !
! D135 D(12,11,19,21) 153.655 estimate D2E/DX2 !
! D136 D(12,11,19,22) -26.2163 estimate D2E/DX2 !
! D137 D(13,11,19,7) -45.5949 estimate D2E/DX2 !
! D138 D(13,11,19,21) -134.4203 estimate D2E/DX2 !
! D139 D(13,11,19,22) 45.7084 estimate D2E/DX2 !
! D140 D(15,11,19,7) -15.7772 estimate D2E/DX2 !
! D141 D(15,11,19,21) -104.6027 estimate D2E/DX2 !
! D142 D(15,11,19,22) 75.5261 estimate D2E/DX2 !
! D143 D(3,15,17,2) -0.0033 estimate D2E/DX2 !
! D144 D(3,15,17,9) 49.974 estimate D2E/DX2 !
! D145 D(3,15,17,10) 69.4863 estimate D2E/DX2 !
! D146 D(3,15,17,18) 170.238 estimate D2E/DX2 !
! D147 D(11,15,17,2) -49.9939 estimate D2E/DX2 !
! D148 D(11,15,17,9) -0.0166 estimate D2E/DX2 !
! D149 D(11,15,17,10) 19.4958 estimate D2E/DX2 !
! D150 D(11,15,17,18) 120.2474 estimate D2E/DX2 !
! D151 D(12,15,17,2) -69.5174 estimate D2E/DX2 !
! D152 D(12,15,17,9) -19.5401 estimate D2E/DX2 !
! D153 D(12,15,17,10) -0.0277 estimate D2E/DX2 !
! D154 D(12,15,17,18) 100.724 estimate D2E/DX2 !
! D155 D(16,15,17,2) -170.2413 estimate D2E/DX2 !
! D156 D(16,15,17,9) -120.264 estimate D2E/DX2 !
! D157 D(16,15,17,10) -100.7516 estimate D2E/DX2 !
! D158 D(16,15,17,18) 0.0001 estimate D2E/DX2 !
! D159 D(11,19,21,5) 62.0328 estimate D2E/DX2 !
! D160 D(11,19,21,20) -0.8866 estimate D2E/DX2 !
! D161 D(22,19,21,5) -118.0689 estimate D2E/DX2 !
! D162 D(22,19,21,20) 179.0118 estimate D2E/DX2 !
! D163 D(9,20,21,7) -62.0939 estimate D2E/DX2 !
! D164 D(9,20,21,19) 0.8776 estimate D2E/DX2 !
! D165 D(23,20,21,7) 118.003 estimate D2E/DX2 !
! D166 D(23,20,21,19) -179.0255 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 -0.966327 0.761876 1.438737
2 6 0 -1.370761 1.355030 0.133336
3 6 0 -1.369575 -1.355900 0.135399
4 6 0 -0.965196 -0.760378 1.439735
5 1 0 0.044411 1.147197 1.744256
6 1 0 -1.693827 1.131421 2.214833
7 1 0 0.046428 -1.143753 1.744738
8 1 0 -1.691496 -1.129971 2.216896
9 6 0 0.291822 0.704699 -1.100604
10 1 0 -0.065774 1.346478 -1.909370
11 6 0 0.292487 -0.705407 -1.100275
12 1 0 -0.065379 -1.348007 -1.908238
13 1 0 -1.209736 -2.441605 0.032100
14 1 0 -1.212056 2.440753 0.028448
15 6 0 -2.306044 -0.699878 -0.662892
16 1 0 -2.912768 -1.257406 -1.390903
17 6 0 -2.306644 0.696936 -0.663994
18 1 0 -2.913843 1.252805 -1.392878
19 6 0 1.425515 -1.139403 -0.238530
20 6 0 1.424288 1.140068 -0.238731
21 8 0 2.077247 0.000752 0.273538
22 8 0 1.886230 -2.218083 0.098792
23 8 0 1.883605 2.219360 0.098549
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.489789 0.000000
3 C 2.519181 2.710931 0.000000
4 C 1.522255 2.519149 1.489786 0.000000
5 H 1.124013 2.154291 3.294430 2.179652 0.000000
6 H 1.126119 2.118255 3.258213 2.170388 1.800878
7 H 2.179617 3.293776 2.154076 1.124005 2.290951
8 H 2.170366 3.258730 2.118326 1.126095 2.902112
9 C 2.834512 2.170189 2.921303 3.190590 2.889679
10 H 3.516045 2.423987 3.630954 4.057623 3.660715
11 C 3.191256 2.921231 2.170825 2.834861 3.403680
12 H 4.057777 3.630214 2.424344 3.516234 4.424795
13 H 3.507159 3.801396 1.102259 2.206300 4.169396
14 H 2.206338 1.102263 3.801424 3.507123 2.489175
15 C 2.889362 2.394030 1.394492 2.494509 3.838058
16 H 3.984093 3.394983 2.172727 3.471683 4.935205
17 C 2.494423 1.394525 2.394006 2.889450 3.395565
18 H 3.471581 2.172759 3.394957 3.984197 4.313239
19 C 3.485541 3.765586 2.828290 2.945460 3.326774
20 C 2.944821 2.827886 3.765037 3.484046 2.415854
21 O 3.346691 3.707086 3.706773 3.346012 2.758581
22 O 4.337360 4.834906 3.368229 3.471838 4.174321
23 O 3.470227 3.367369 4.833945 4.335122 2.690821
6 7 8 9 10
6 H 0.000000
7 H 2.902739 0.000000
8 H 2.261394 1.800973 0.000000
9 C 3.888061 3.401906 4.278478 0.000000
10 H 4.439128 4.423386 5.079551 1.092638 0.000000
11 C 4.278939 2.889081 3.888453 1.410106 2.234551
12 H 5.079283 3.660390 4.439429 2.234607 2.694485
13 H 4.214876 2.489075 2.593417 3.665641 4.407667
14 H 2.593595 4.168707 4.215357 2.559354 2.503306
15 C 3.465511 3.395266 2.975874 2.985521 3.280258
16 H 4.493734 4.313004 3.811031 3.768757 3.892865
17 C 2.975226 3.837587 3.466342 2.634903 2.644686
18 H 3.810348 4.934707 4.494688 3.265292 2.896038
19 C 4.572300 2.415627 3.967992 2.330052 3.345931
20 C 3.967706 3.323926 4.570699 1.488237 2.248094
21 O 4.389537 2.756546 4.388462 2.360413 3.341946
22 O 5.339814 2.692247 4.297729 3.538833 4.533115
23 O 4.296544 4.170814 5.337299 2.503186 2.931508
11 12 13 14 15
11 C 0.000000
12 H 1.092615 0.000000
13 H 2.559947 2.504081 0.000000
14 H 3.665513 4.406850 4.882360 0.000000
15 C 2.635090 2.644152 2.172215 3.396811 0.000000
16 H 3.265398 2.895422 2.515469 4.310842 1.099523
17 C 2.985362 3.279208 3.396792 2.172210 1.396815
18 H 3.768390 3.891474 4.310825 2.515446 2.171467
19 C 1.488190 2.248156 2.951867 4.454837 3.781243
20 C 2.330024 3.346174 4.454191 2.951860 4.180992
21 O 2.360379 3.342176 4.102153 4.102827 4.536631
22 O 2.503191 2.931549 3.104741 5.595451 4.523303
23 O 3.538799 4.533414 5.594441 3.104359 5.162839
16 17 18 19 20
16 H 0.000000
17 C 2.171459 0.000000
18 H 2.510212 1.099524 0.000000
19 C 4.490277 4.181169 5.087751 0.000000
20 C 5.087773 3.781146 4.490450 2.279471 0.000000
21 O 5.408657 4.536754 5.408841 1.409582 1.409545
22 O 5.115904 5.163271 6.108424 1.220490 3.406536
23 O 6.108319 4.522989 5.116062 3.406576 1.220492
21 22 23
21 O 0.000000
22 O 2.233887 0.000000
23 O 2.233907 4.437444 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 -0.966327 0.761876 1.438737
2 6 0 -1.370761 1.355030 0.133336
3 6 0 -1.369575 -1.355900 0.135399
4 6 0 -0.965196 -0.760378 1.439735
5 1 0 0.044411 1.147197 1.744256
6 1 0 -1.693827 1.131421 2.214833
7 1 0 0.046428 -1.143753 1.744738
8 1 0 -1.691496 -1.129971 2.216896
9 6 0 0.291822 0.704699 -1.100604
10 1 0 -0.065774 1.346478 -1.909370
11 6 0 0.292487 -0.705407 -1.100275
12 1 0 -0.065379 -1.348007 -1.908238
13 1 0 -1.209736 -2.441605 0.032100
14 1 0 -1.212056 2.440753 0.028448
15 6 0 -2.306044 -0.699878 -0.662892
16 1 0 -2.912768 -1.257406 -1.390903
17 6 0 -2.306644 0.696936 -0.663994
18 1 0 -2.913843 1.252805 -1.392878
19 6 0 1.425515 -1.139403 -0.238530
20 6 0 1.424288 1.140068 -0.238731
21 8 0 2.077247 0.000752 0.273538
22 8 0 1.886230 -2.218083 0.098792
23 8 0 1.883605 2.219360 0.098549
---------------------------------------------------------------------
Rotational constants (GHZ): 1.2199144 0.8811026 0.6756283
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 470.5755288233 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) = -0.504190482152E-01 A.U. after 17 cycles
Convg = 0.3927D-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 -- -1.55560 -1.45659 -1.44462 -1.36916 -1.23240
Alpha occ. eigenvalues -- -1.19007 -1.18103 -0.97163 -0.89234 -0.86941
Alpha occ. eigenvalues -- -0.83230 -0.81028 -0.67968 -0.66424 -0.65439
Alpha occ. eigenvalues -- -0.64679 -0.63206 -0.59053 -0.58329 -0.57023
Alpha occ. eigenvalues -- -0.55535 -0.54827 -0.54278 -0.52980 -0.52320
Alpha occ. eigenvalues -- -0.48021 -0.46969 -0.45533 -0.45530 -0.44546
Alpha occ. eigenvalues -- -0.43246 -0.42544 -0.36667 -0.34276
Alpha virt. eigenvalues -- -0.04044 -0.02012 0.03386 0.05260 0.06307
Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11566 0.11889
Alpha virt. eigenvalues -- 0.12350 0.12754 0.13247 0.13831 0.14308
Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15769
Alpha virt. eigenvalues -- 0.15897 0.16387 0.17566 0.18170 0.19090
Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.151545 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.080759 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 4.080721 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 4.151534 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.892495 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897020
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 0.892527 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.896983 0.000000 0.000000 0.000000 0.000000
9 C 0.000000 0.000000 4.205130 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.829397 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 4.205363 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829366
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 0.861864 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.861870 0.000000 0.000000 0.000000 0.000000
15 C 0.000000 0.000000 4.148944 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.859940 0.000000 0.000000
17 C 0.000000 0.000000 0.000000 0.000000 4.148884 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859941
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 3.677311 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 3.677335 0.000000 0.000000 0.000000
21 O 0.000000 0.000000 6.264490 0.000000 0.000000
22 O 0.000000 0.000000 0.000000 6.263281 0.000000
23 O 0.000000 0.000000 0.000000 0.000000 6.263299
Mulliken atomic charges:
1
1 C -0.151545
2 C -0.080759
3 C -0.080721
4 C -0.151534
5 H 0.107505
6 H 0.102980
7 H 0.107473
8 H 0.103017
9 C -0.205130
10 H 0.170603
11 C -0.205363
12 H 0.170634
13 H 0.138136
14 H 0.138130
15 C -0.148944
16 H 0.140060
17 C -0.148884
18 H 0.140059
19 C 0.322689
20 C 0.322665
21 O -0.264490
22 O -0.263281
23 O -0.263299
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.058940
2 C 0.057370
3 C 0.057415
4 C 0.058956
9 C -0.034527
11 C -0.034730
15 C -0.008884
17 C -0.008824
19 C 0.322689
20 C 0.322665
21 O -0.264490
22 O -0.263281
23 O -0.263299
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -5.2671 Y= -0.0021 Z= -1.7823 Tot= 5.5605
N-N= 4.705755288233D+02 E-N=-8.433025323161D+02 KE=-4.715067226691D+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 0.000028053 -0.000103927 -0.000102417
2 6 -0.000143392 -0.000071425 -0.000062364
3 6 -0.000139348 0.000070981 -0.000065104
4 6 0.000048576 0.000108815 -0.000136666
5 1 -0.000029643 0.000041063 0.000054686
6 1 0.000021494 0.000014673 -0.000000944
7 1 -0.000026148 -0.000044685 0.000083902
8 1 0.000020894 -0.000022229 0.000002570
9 6 0.000039890 0.000001816 -0.000015317
10 1 -0.000030895 -0.000040746 0.000038862
11 6 0.000000590 -0.000003025 0.000020002
12 1 -0.000014894 0.000040113 0.000031243
13 1 -0.000004860 0.000009433 0.000036489
14 1 -0.000003791 -0.000008401 0.000043143
15 6 0.000168195 -0.000004195 -0.000006634
16 1 -0.000055673 0.000056850 0.000043879
17 6 0.000161167 0.000006430 -0.000004354
18 1 -0.000053603 -0.000057867 0.000044169
19 6 -0.000082085 0.000013202 -0.000028177
20 6 -0.000075551 -0.000002828 -0.000035796
21 8 0.000029875 -0.000000951 0.000035264
22 8 0.000065571 -0.000105152 0.000012536
23 8 0.000075578 0.000102056 0.000011028
-------------------------------------------------------------------
Cartesian Forces: Max 0.000168195 RMS 0.000061629
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107748 RMS 0.000020060 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00009269 RMS(Int)= 0.00025156 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.966144 0.761778 1.438681
2 6 0 -1.370396 1.354892 0.133122
3 6 0 -1.369618 -1.355923 0.135417
4 6 0 -0.965158 -0.760437 1.439719
5 1 0 0.044420 1.147175 1.744258
6 1 0 -1.693672 1.131337 2.214744
7 1 0 0.046420 -1.143777 1.744783
8 1 0 -1.691509 -1.130027 2.216833
9 6 0 0.291614 0.704839 -1.100441
10 1 0 -0.065926 1.346652 -1.909416
11 6 0 0.292366 -0.705365 -1.100183
12 1 0 -0.065440 -1.348027 -1.908202
13 1 0 -1.209846 -2.441629 0.032137
14 1 0 -1.211807 2.440816 0.028323
15 6 0 -2.306079 -0.699898 -0.662879
16 1 0 -2.912856 -1.257412 -1.390855
17 6 0 -2.306580 0.696852 -0.664071
18 1 0 -2.913795 1.252711 -1.392950
19 6 0 1.425454 -1.139348 -0.238465
20 6 0 1.424174 1.140172 -0.238631
21 8 0 2.077196 0.000804 0.273596
22 8 0 1.886217 -2.218045 0.098807
23 8 0 1.883569 2.219442 0.098616
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.489862 0.000000
3 C 2.519116 2.710816 0.000000
4 C 1.522216 2.519133 1.489764 0.000000
5 H 1.123898 2.154207 3.294446 2.179673 0.000000
6 H 1.126119 2.118404 3.258078 2.170300 1.800714
7 H 2.179479 3.293656 2.154120 1.123968 2.290953
8 H 2.170393 3.258802 2.118239 1.126095 2.902142
9 C 2.834137 2.169452 2.921263 3.190442 2.889477
10 H 3.515995 2.423565 3.631097 4.057727 3.660779
11 C 3.190954 2.920698 2.170743 2.834696 3.403561
12 H 4.057606 3.629832 2.424318 3.516152 4.424767
13 H 3.507075 3.801256 1.102249 2.206256 4.169420
14 H 2.206496 1.102436 3.801526 3.507263 2.489185
15 C 2.889373 2.394009 1.394490 2.494524 3.838076
16 H 3.984105 3.394971 2.172739 3.471695 4.935226
17 C 2.494504 1.394623 2.393943 2.889470 3.395591
18 H 3.471670 2.172882 3.394901 3.984214 4.313263
19 C 3.485232 3.765114 2.828271 2.945318 3.326656
20 C 2.944516 2.827353 3.765060 3.483975 2.415703
21 O 3.346405 3.706640 3.706795 3.345930 2.758477
22 O 4.337115 4.834520 3.368242 3.471744 4.174258
23 O 3.470075 3.367035 4.834027 4.335145 2.690793
6 7 8 9 10
6 H 0.000000
7 H 2.902573 0.000000
8 H 2.261366 1.800950 0.000000
9 C 3.887636 3.401882 4.278296 0.000000
10 H 4.438988 4.423577 5.079606 1.092795 0.000000
11 C 4.278617 2.889036 3.888277 1.410204 2.234727
12 H 5.079081 3.660400 4.439317 2.234777 2.694680
13 H 4.214730 2.489133 2.593299 3.665703 4.407863
14 H 2.593716 4.168774 4.215520 2.558906 2.503013
15 C 3.465425 3.395308 2.975810 2.985424 3.280321
16 H 4.493649 4.313057 3.810949 3.768741 3.892952
17 C 2.975232 3.837591 3.466325 2.634596 2.644552
18 H 3.810365 4.934713 4.494658 3.265023 2.895845
19 C 4.572001 2.415580 3.967876 2.330155 3.346116
20 C 3.967379 3.323938 4.570623 1.488262 2.248234
21 O 4.389261 2.756539 4.388404 2.360497 3.342129
22 O 5.339583 2.692237 4.297667 3.538955 4.533309
23 O 4.296350 4.170879 5.337319 2.503214 2.931636
11 12 13 14 15
11 C 0.000000
12 H 1.092673 0.000000
13 H 2.559962 2.504105 0.000000
14 H 3.665313 4.406770 4.882447 0.000000
15 C 2.634992 2.644118 2.172188 3.396951 0.000000
16 H 3.265379 2.895451 2.515457 4.310978 1.099523
17 C 2.985118 3.279040 3.396704 2.172406 1.396751
18 H 3.768188 3.891330 4.310738 2.515626 2.171406
19 C 1.488216 2.248184 2.951942 4.454649 3.781214
20 C 2.330079 3.346274 4.454288 2.951497 4.180985
21 O 2.360416 3.342227 4.102247 4.102604 4.536636
22 O 2.503226 2.931549 3.104841 5.595329 4.523304
23 O 3.538862 4.533519 5.594571 3.104078 5.162904
16 17 18 19 20
16 H 0.000000
17 C 2.171391 0.000000
18 H 2.510124 1.099524 0.000000
19 C 4.490309 4.181011 5.087618 0.000000
20 C 5.087816 3.781013 4.490333 2.279521 0.000000
21 O 5.408709 4.536651 5.408756 1.409582 1.409601
22 O 5.115957 5.163154 6.108322 1.220509 3.406607
23 O 6.108416 4.522977 5.116057 3.406607 1.220493
21 22 23
21 O 0.000000
22 O 2.233901 0.000000
23 O 2.233935 4.437488 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 -0.966019 0.761924 1.438666
2 6 0 -1.370176 1.355102 0.133107
3 6 0 -1.369831 -1.355713 0.135402
4 6 0 -0.965276 -0.760292 1.439704
5 1 0 0.044606 1.147160 1.744243
6 1 0 -1.693488 1.131598 2.214729
7 1 0 0.046242 -1.143793 1.744768
8 1 0 -1.691686 -1.129766 2.216818
9 6 0 0.291730 0.704784 -1.100456
10 1 0 -0.065708 1.346654 -1.909431
11 6 0 0.292258 -0.705420 -1.100198
12 1 0 -0.065652 -1.348025 -1.908217
13 1 0 -1.210231 -2.441445 0.032122
14 1 0 -1.211414 2.441001 0.028308
15 6 0 -2.306187 -0.699539 -0.662894
16 1 0 -2.913053 -1.256957 -1.390870
17 6 0 -2.306466 0.697211 -0.664086
18 1 0 -2.913591 1.253167 -1.392965
19 6 0 1.425276 -1.139584 -0.238480
20 6 0 1.424360 1.139936 -0.238646
21 8 0 2.077200 0.000464 0.273581
22 8 0 1.885867 -2.218354 0.098792
23 8 0 1.883927 2.219134 0.098601
---------------------------------------------------------------------
Rotational constants (GHZ): 1.2199379 0.8811668 0.6756564
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 470.5804367635 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) = -0.504190361061E-01 A.U. after 11 cycles
Convg = 0.5003D-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 -0.000065362 -0.000070339 -0.000141759
2 6 -0.000074369 0.000009108 -0.000064994
3 6 0.000000824 0.000047703 -0.000088091
4 6 0.000029841 0.000104484 -0.000119152
5 1 0.000039078 0.000049643 0.000072494
6 1 0.000010876 0.000022014 -0.000008907
7 1 -0.000007263 -0.000066128 0.000083606
8 1 0.000021138 -0.000015927 0.000012448
9 6 -0.000036611 0.000076594 -0.000019452
10 1 0.000027909 -0.000106858 0.000096814
11 6 -0.000052261 -0.000075225 0.000073062
12 1 0.000011538 0.000076745 0.000049172
13 1 -0.000005441 -0.000001940 0.000035740
14 1 -0.000022078 -0.000119826 0.000053834
15 6 0.000104703 0.000063925 -0.000055860
16 1 -0.000061549 0.000049971 0.000049992
17 6 0.000152901 -0.000017332 -0.000010669
18 1 -0.000054333 -0.000049627 0.000055106
19 6 -0.000081907 0.000017554 -0.000055938
20 6 -0.000049300 -0.000044654 -0.000046268
21 8 -0.000006955 0.000031420 0.000012202
22 8 0.000049877 -0.000073675 0.000005917
23 8 0.000068744 0.000092371 0.000010702
-------------------------------------------------------------------
Cartesian Forces: Max 0.000152901 RMS 0.000062112
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000129114 RMS 0.000021424 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00009269 RMS(Int)= 0.00025157 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.966289 0.761935 1.438721
2 6 0 -1.370804 1.355053 0.133354
3 6 0 -1.369210 -1.355762 0.135184
4 6 0 -0.965013 -0.760280 1.439678
5 1 0 0.044403 1.147221 1.744301
6 1 0 -1.693840 1.131477 2.214770
7 1 0 0.046437 -1.143731 1.744740
8 1 0 -1.691341 -1.129887 2.216806
9 6 0 0.291701 0.704657 -1.100512
10 1 0 -0.065835 1.346498 -1.909334
11 6 0 0.292280 -0.705547 -1.100111
12 1 0 -0.065531 -1.348182 -1.908284
13 1 0 -1.209487 -2.441668 0.031975
14 1 0 -1.212166 2.440777 0.028485
15 6 0 -2.305980 -0.699794 -0.662969
16 1 0 -2.912720 -1.257312 -1.390975
17 6 0 -2.306679 0.696956 -0.663981
18 1 0 -2.913931 1.252811 -1.392830
19 6 0 1.425402 -1.139507 -0.238430
20 6 0 1.424227 1.140013 -0.238666
21 8 0 2.077197 0.000700 0.273596
22 8 0 1.886194 -2.218165 0.098859
23 8 0 1.883592 2.219322 0.098564
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.489767 0.000000
3 C 2.519165 2.710816 0.000000
4 C 1.522216 2.519084 1.489859 0.000000
5 H 1.123977 2.154335 3.294311 2.179513 0.000000
6 H 1.126119 2.118167 3.258284 2.170415 1.800856
7 H 2.179639 3.293791 2.153992 1.123889 2.290953
8 H 2.170278 3.258596 2.118476 1.126095 2.901946
9 C 2.834347 2.170107 2.920770 3.190288 2.889634
10 H 3.515963 2.423961 3.630571 4.057452 3.660725
11 C 3.191108 2.921191 2.170088 2.834486 3.403656
12 H 4.057881 3.630358 2.423922 3.516184 4.424985
13 H 3.507299 3.801498 1.102432 2.206459 4.169463
14 H 2.206294 1.102253 3.801284 3.507039 2.489233
15 C 2.889381 2.393968 1.394590 2.494590 3.838062
16 H 3.984109 3.394927 2.172850 3.471772 4.935211
17 C 2.494438 1.394523 2.393985 2.889461 3.395607
18 H 3.471592 2.172771 3.394944 3.984210 4.313292
19 C 3.485470 3.765610 2.827756 2.945156 3.326786
20 C 2.944679 2.827868 3.764565 3.483737 2.415807
21 O 3.346610 3.707108 3.706328 3.345725 2.758574
22 O 4.337383 4.834989 3.367895 3.471686 4.174386
23 O 3.470132 3.367383 4.833558 4.334878 2.690811
6 7 8 9 10
6 H 0.000000
7 H 2.902768 0.000000
8 H 2.261366 1.800808 0.000000
9 C 3.887885 3.401787 4.278155 0.000000
10 H 4.439016 4.423358 5.079349 1.092696 0.000000
11 C 4.278758 2.888879 3.888028 1.410204 2.234721
12 H 5.079338 3.660453 4.439288 2.234783 2.694680
13 H 4.215039 2.489085 2.593538 3.665441 4.407587
14 H 2.593477 4.168730 4.215211 2.559368 2.503330
15 C 3.465494 3.395292 2.975881 2.985277 3.280090
16 H 4.493704 4.313028 3.811048 3.768555 3.892721
17 C 2.975161 3.837605 3.466256 2.634805 2.644653
18 H 3.810266 4.934728 4.494603 3.265273 2.896067
19 C 4.572223 2.415476 3.967665 2.330108 3.346032
20 C 3.967589 3.323807 4.570400 1.488263 2.248122
21 O 4.389480 2.756442 4.388185 2.360449 3.341996
22 O 5.339834 2.692218 4.297535 3.538896 4.533220
23 O 4.296482 4.170751 5.337068 2.503220 2.931508
11 12 13 14 15
11 C 0.000000
12 H 1.092771 0.000000
13 H 2.559500 2.503788 0.000000
14 H 3.665576 4.407046 4.882447 0.000000
15 C 2.634783 2.644018 2.172411 3.396723 0.000000
16 H 3.265129 2.895229 2.515649 4.310756 1.099523
17 C 2.985265 3.279272 3.396932 2.172183 1.396751
18 H 3.768374 3.891560 4.310961 2.515434 2.171398
19 C 1.488214 2.248296 2.951504 4.454934 3.781110
20 C 2.330126 3.346358 4.454002 2.951935 4.180834
21 O 2.360463 3.342359 4.101930 4.102921 4.536528
22 O 2.503219 2.931676 3.104459 5.595582 4.523291
23 O 3.538920 4.533608 5.594318 3.104460 5.162721
16 17 18 19 20
16 H 0.000000
17 C 2.171398 0.000000
18 H 2.510124 1.099524 0.000000
19 C 4.490160 4.181162 5.087793 0.000000
20 C 5.087641 3.781118 4.490483 2.279521 0.000000
21 O 5.408573 4.536759 5.408892 1.409638 1.409545
22 O 5.115899 5.163336 6.108521 1.220491 3.406567
23 O 6.108217 4.522990 5.116115 3.406646 1.220511
21 22 23
21 O 0.000000
22 O 2.233916 0.000000
23 O 2.233920 4.437488 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 -0.966407 0.761790 1.438706
2 6 0 -1.371016 1.354843 0.133339
3 6 0 -1.368990 -1.355971 0.135169
4 6 0 -0.964888 -0.760425 1.439663
5 1 0 0.044224 1.147237 1.744286
6 1 0 -1.694017 1.131216 2.214755
7 1 0 0.046622 -1.143715 1.744725
8 1 0 -1.691158 -1.130147 2.216791
9 6 0 0.291593 0.704712 -1.100527
10 1 0 -0.066046 1.346496 -1.909349
11 6 0 0.292396 -0.705492 -1.100127
12 1 0 -0.065312 -1.348184 -1.908299
13 1 0 -1.209094 -2.441852 0.031960
14 1 0 -1.212551 2.440593 0.028470
15 6 0 -2.305865 -0.700153 -0.662984
16 1 0 -2.912516 -1.257767 -1.390990
17 6 0 -2.306786 0.696597 -0.663996
18 1 0 -2.914127 1.252356 -1.392845
19 6 0 1.425587 -1.139272 -0.238445
20 6 0 1.424049 1.140249 -0.238681
21 8 0 2.077200 0.001040 0.273581
22 8 0 1.886551 -2.217857 0.098844
23 8 0 1.883242 2.219630 0.098549
---------------------------------------------------------------------
Rotational constants (GHZ): 1.2199380 0.8811667 0.6756564
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 470.5804417840 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) = -0.504190575168E-01 A.U. after 10 cycles
Convg = 0.4143D-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 0.000009337 -0.000099613 -0.000084876
2 6 -0.000003213 -0.000048025 -0.000085442
3 6 -0.000070408 -0.000009641 -0.000067533
4 6 -0.000044908 0.000075128 -0.000175910
5 1 -0.000010823 0.000062517 0.000054367
6 1 0.000021745 0.000008375 0.000008946
7 1 0.000042747 -0.000053190 0.000101714
8 1 0.000010268 -0.000029594 -0.000005368
9 6 -0.000013108 0.000074049 0.000037570
10 1 -0.000004427 -0.000077359 0.000056847
11 6 -0.000075746 -0.000077800 0.000015887
12 1 0.000043844 0.000106276 0.000089085
13 1 -0.000023224 0.000120865 0.000047005
14 1 -0.000004389 0.000002977 0.000042377
15 6 0.000159902 0.000019491 -0.000013004
16 1 -0.000056391 0.000048624 0.000054822
17 6 0.000097729 -0.000061712 -0.000053484
18 1 -0.000059489 -0.000050978 0.000050273
19 6 -0.000055894 0.000054932 -0.000038673
20 6 -0.000075340 -0.000007144 -0.000063480
21 8 -0.000006867 -0.000033313 0.000012252
22 8 0.000058721 -0.000095439 0.000012222
23 8 0.000059932 0.000070576 0.000004403
-------------------------------------------------------------------
Cartesian Forces: Max 0.000175910 RMS 0.000062194
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000129007 RMS 0.000021410
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 --- -0.03556 0.00644 0.01188 0.01201 0.01497
Eigenvalues --- 0.01990 0.02045 0.02133 0.02310 0.02507
Eigenvalues --- 0.02698 0.02771 0.02887 0.02917 0.02949
Eigenvalues --- 0.03212 0.03414 0.03697 0.03732 0.04156
Eigenvalues --- 0.04357 0.04410 0.04640 0.05056 0.05362
Eigenvalues --- 0.06401 0.07357 0.07958 0.08128 0.08168
Eigenvalues --- 0.08631 0.08858 0.10070 0.10587 0.11108
Eigenvalues --- 0.11414 0.13114 0.15861 0.16642 0.17971
Eigenvalues --- 0.19592 0.21283 0.22282 0.23815 0.26730
Eigenvalues --- 0.26820 0.27807 0.28135 0.28147 0.28705
Eigenvalues --- 0.29303 0.30952 0.30957 0.32055 0.33124
Eigenvalues --- 0.33549 0.33735 0.33736 0.36035 0.36830
Eigenvalues --- 0.43298 0.79681 0.80033
Eigenvectors required to have negative eigenvalues:
R5 R10 R24 R29 R6
1 0.37425 0.36988 0.22709 0.22524 0.19599
R11 R30 R25 D84 D96
1 0.19140 0.15986 0.15749 0.12842 -0.12801
RFO step: Lambda0=8.459601748D-09 Lambda=-6.34203609D-07.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00013421 RMS(Int)= 0.00000003
Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.81529 -0.00004 0.00000 -0.00015 -0.00015 2.81514
R2 2.87664 -0.00006 0.00000 -0.00024 -0.00024 2.87641
R3 2.12408 0.00002 0.00000 0.00001 0.00001 2.12408
R4 2.12806 -0.00001 0.00000 -0.00003 -0.00003 2.12803
R5 4.10106 0.00000 0.00000 0.00009 0.00009 4.10115
R6 4.58067 -0.00001 0.00000 -0.00025 -0.00025 4.58042
R7 2.08297 0.00000 0.00000 -0.00003 -0.00003 2.08295
R8 2.63527 -0.00010 0.00000 -0.00023 -0.00023 2.63504
R9 2.81529 -0.00004 0.00000 -0.00016 -0.00016 2.81513
R10 4.10226 -0.00001 0.00000 -0.00074 -0.00074 4.10152
R11 4.58135 -0.00001 0.00000 -0.00067 -0.00067 4.58068
R12 2.08297 0.00000 0.00000 -0.00004 -0.00004 2.08293
R13 2.63521 -0.00010 0.00000 -0.00022 -0.00022 2.63499
R14 2.12406 0.00002 0.00000 -0.00001 -0.00001 2.12405
R15 2.12801 0.00000 0.00000 -0.00001 -0.00001 2.12800
R16 4.56530 -0.00002 0.00000 -0.00007 -0.00007 4.56523
R17 5.21296 0.00000 0.00000 0.00008 0.00008 5.21304
R18 5.08492 0.00004 0.00000 0.00083 0.00083 5.08575
R19 4.56487 -0.00002 0.00000 -0.00030 -0.00030 4.56457
R20 5.20912 0.00001 0.00000 -0.00004 -0.00004 5.20908
R21 5.08761 0.00003 0.00000 0.00051 0.00051 5.08812
R22 2.06479 -0.00002 0.00000 -0.00006 -0.00006 2.06473
R23 2.66471 -0.00002 0.00000 0.00007 0.00007 2.66478
R24 4.83648 0.00000 0.00000 0.00038 0.00038 4.83686
R25 4.97925 -0.00002 0.00000 -0.00017 -0.00017 4.97907
R26 2.81236 0.00000 0.00000 0.00001 0.00001 2.81237
R27 4.99773 -0.00001 0.00000 -0.00060 -0.00060 4.99713
R28 2.06474 -0.00002 0.00000 -0.00004 -0.00004 2.06470
R29 4.83760 0.00000 0.00000 -0.00036 -0.00036 4.83724
R30 4.97960 -0.00002 0.00000 -0.00051 -0.00051 4.97909
R31 2.81227 0.00000 0.00000 0.00005 0.00005 2.81232
R32 4.99672 -0.00001 0.00000 -0.00060 -0.00060 4.99612
R33 2.07780 -0.00003 0.00000 -0.00009 -0.00009 2.07771
R34 2.63960 -0.00011 0.00000 -0.00035 -0.00035 2.63925
R35 2.07780 -0.00003 0.00000 -0.00008 -0.00008 2.07772
R36 2.66372 0.00005 0.00000 0.00016 0.00016 2.66389
R37 2.30639 0.00010 0.00000 0.00012 0.00012 2.30651
R38 2.66365 0.00005 0.00000 0.00017 0.00017 2.66382
R39 2.30640 0.00009 0.00000 0.00012 0.00012 2.30652
A1 1.98114 -0.00001 0.00000 0.00000 0.00000 1.98114
A2 1.92388 0.00002 0.00000 0.00009 0.00009 1.92397
A3 1.87323 -0.00001 0.00000 -0.00008 -0.00008 1.87315
A4 1.91980 0.00002 0.00000 0.00016 0.00016 1.91996
A5 1.90518 0.00000 0.00000 0.00007 0.00007 1.90525
A6 1.85573 -0.00002 0.00000 -0.00027 -0.00027 1.85547
A7 1.74257 -0.00001 0.00000 -0.00022 -0.00022 1.74234
A8 2.20291 -0.00002 0.00000 -0.00020 -0.00020 2.20271
A9 2.02246 -0.00003 0.00000 -0.00017 -0.00017 2.02230
A10 2.08896 0.00000 0.00000 0.00006 0.00006 2.08903
A11 1.41595 0.00002 0.00000 0.00028 0.00028 1.41623
A12 2.10256 0.00003 0.00000 0.00015 0.00015 2.10270
A13 1.74240 -0.00001 0.00000 -0.00007 -0.00007 1.74233
A14 2.20274 -0.00002 0.00000 0.00000 0.00000 2.20274
A15 2.02242 -0.00003 0.00000 -0.00021 -0.00021 2.02221
A16 2.08913 0.00000 0.00000 0.00003 0.00003 2.08915
A17 1.41638 0.00002 0.00000 0.00024 0.00024 1.41662
A18 2.10262 0.00003 0.00000 0.00009 0.00009 2.10271
A19 1.98118 -0.00001 0.00000 0.00000 0.00000 1.98118
A20 1.91976 0.00002 0.00000 0.00022 0.00022 1.91998
A21 1.90517 0.00000 0.00000 0.00008 0.00008 1.90525
A22 1.92360 0.00002 0.00000 0.00011 0.00011 1.92371
A23 1.87336 -0.00001 0.00000 -0.00010 -0.00010 1.87326
A24 1.85591 -0.00003 0.00000 -0.00033 -0.00033 1.85558
A25 1.86449 -0.00001 0.00000 -0.00010 -0.00010 1.86440
A26 1.95548 -0.00002 0.00000 -0.00020 -0.00020 1.95528
A27 2.19565 0.00001 0.00000 -0.00003 -0.00003 2.19561
A28 0.84442 0.00002 0.00000 -0.00002 -0.00002 0.84440
A29 1.86546 -0.00002 0.00000 -0.00019 -0.00019 1.86528
A30 1.95695 -0.00002 0.00000 -0.00027 -0.00027 1.95668
A31 2.19599 0.00000 0.00000 -0.00011 -0.00011 2.19588
A32 0.84455 0.00002 0.00000 0.00002 0.00002 0.84457
A33 1.87538 -0.00002 0.00000 -0.00009 -0.00009 1.87529
A34 1.73758 0.00001 0.00000 0.00010 0.00010 1.73768
A35 2.19900 -0.00002 0.00000 -0.00010 -0.00010 2.19890
A36 1.30343 0.00001 0.00000 -0.00001 -0.00001 1.30342
A37 2.10119 0.00001 0.00000 0.00013 0.00013 2.10132
A38 2.31650 -0.00002 0.00000 -0.00014 -0.00014 2.31636
A39 1.56828 -0.00001 0.00000 -0.00007 -0.00007 1.56820
A40 1.86716 0.00002 0.00000 0.00007 0.00007 1.86723
A41 0.86245 -0.00001 0.00000 -0.00003 -0.00003 0.86243
A42 1.56401 -0.00001 0.00000 0.00003 0.00003 1.56404
A43 2.28540 -0.00001 0.00000 0.00008 0.00008 2.28548
A44 1.87489 -0.00001 0.00000 0.00003 0.00003 1.87491
A45 1.73749 0.00001 0.00000 0.00011 0.00011 1.73760
A46 2.19914 -0.00002 0.00000 -0.00019 -0.00019 2.19894
A47 2.31589 -0.00001 0.00000 0.00004 0.00004 2.31593
A48 1.56827 -0.00001 0.00000 -0.00001 -0.00001 1.56826
A49 1.86724 0.00002 0.00000 0.00005 0.00005 1.86729
A50 1.30365 0.00001 0.00000 0.00009 0.00009 1.30375
A51 2.10139 0.00001 0.00000 0.00008 0.00008 2.10147
A52 0.86232 -0.00001 0.00000 0.00006 0.00006 0.86238
A53 1.56364 -0.00001 0.00000 0.00003 0.00003 1.56367
A54 2.28535 -0.00001 0.00000 0.00013 0.00013 2.28548
A55 2.10721 0.00002 0.00000 0.00021 0.00021 2.10742
A56 2.06142 0.00002 0.00000 0.00004 0.00004 2.06146
A57 2.01882 0.00002 0.00000 0.00036 0.00036 2.01918
A58 1.57319 0.00001 0.00000 0.00014 0.00014 1.57332
A59 1.60227 0.00003 0.00000 0.00032 0.00032 1.60259
A60 1.81843 0.00000 0.00000 0.00011 0.00011 1.81854
A61 2.10169 -0.00003 0.00000 -0.00020 -0.00020 2.10149
A62 2.06142 0.00002 0.00000 0.00004 0.00004 2.06146
A63 2.10721 0.00002 0.00000 0.00023 0.00023 2.10744
A64 1.57345 0.00001 0.00000 -0.00005 -0.00005 1.57340
A65 2.01891 0.00002 0.00000 0.00041 0.00041 2.01932
A66 1.81895 0.00000 0.00000 -0.00008 -0.00008 1.81886
A67 1.60239 0.00003 0.00000 0.00038 0.00038 1.60277
A68 2.10170 -0.00003 0.00000 -0.00021 -0.00021 2.10149
A69 1.61209 0.00000 0.00000 -0.00008 -0.00008 1.61202
A70 1.90338 -0.00002 0.00000 -0.00010 -0.00010 1.90328
A71 2.35347 0.00002 0.00000 0.00010 0.00010 2.35357
A72 2.02633 0.00000 0.00000 0.00001 0.00001 2.02634
A73 1.61240 -0.00001 0.00000 -0.00009 -0.00009 1.61231
A74 1.90341 -0.00002 0.00000 -0.00010 -0.00010 1.90331
A75 2.35337 0.00002 0.00000 0.00009 0.00009 2.35346
A76 2.02640 0.00000 0.00000 0.00000 0.00000 2.02641
A77 0.85675 0.00001 0.00000 0.00011 0.00011 0.85686
A78 1.76106 0.00000 0.00000 0.00000 0.00000 1.76106
A79 1.76021 0.00000 0.00000 0.00006 0.00006 1.76027
A80 1.88345 0.00000 0.00000 0.00009 0.00009 1.88353
D1 -1.15123 -0.00002 0.00000 -0.00006 -0.00006 -1.15129
D2 -1.24172 -0.00002 0.00000 0.00003 0.00003 -1.24169
D3 -2.95581 -0.00001 0.00000 -0.00009 -0.00009 -2.95591
D4 0.57474 -0.00001 0.00000 -0.00024 -0.00024 0.57450
D5 1.01125 0.00001 0.00000 0.00023 0.00023 1.01148
D6 0.92076 0.00001 0.00000 0.00032 0.00032 0.92108
D7 -0.79333 0.00002 0.00000 0.00019 0.00019 -0.79314
D8 2.73722 0.00002 0.00000 0.00004 0.00004 2.73727
D9 3.02522 -0.00001 0.00000 -0.00009 -0.00009 3.02513
D10 2.93473 -0.00001 0.00000 0.00000 0.00000 2.93473
D11 1.22064 0.00000 0.00000 -0.00013 -0.00013 1.22051
D12 -1.53199 0.00000 0.00000 -0.00028 -0.00028 -1.53227
D13 -0.00064 0.00000 0.00000 0.00008 0.00008 -0.00056
D14 2.16369 0.00003 0.00000 0.00039 0.00039 2.16408
D15 -2.08945 0.00001 0.00000 0.00016 0.00016 -2.08930
D16 -2.16534 -0.00003 0.00000 -0.00016 -0.00016 -2.16550
D17 -0.00101 0.00000 0.00000 0.00015 0.00015 -0.00087
D18 2.02903 -0.00002 0.00000 -0.00009 -0.00009 2.02894
D19 2.08799 -0.00002 0.00000 0.00003 0.00003 2.08803
D20 -2.03086 0.00002 0.00000 0.00034 0.00034 -2.03052
D21 -0.00082 0.00000 0.00000 0.00010 0.00010 -0.00071
D22 -0.74023 -0.00001 0.00000 -0.00032 -0.00032 -0.74055
D23 -1.30149 -0.00002 0.00000 -0.00034 -0.00034 -1.30183
D24 -0.36355 0.00000 0.00000 -0.00048 -0.00048 -0.36404
D25 1.45734 0.00001 0.00000 -0.00013 -0.00013 1.45721
D26 0.89608 0.00000 0.00000 -0.00015 -0.00015 0.89592
D27 1.83402 0.00001 0.00000 -0.00030 -0.00030 1.83372
D28 -2.76519 0.00000 0.00000 -0.00012 -0.00012 -2.76531
D29 2.95673 -0.00001 0.00000 -0.00014 -0.00014 2.95659
D30 -2.38851 0.00001 0.00000 -0.00029 -0.00029 -2.38880
D31 1.07187 0.00002 0.00000 0.00005 0.00005 1.07192
D32 -0.87080 0.00000 0.00000 -0.00004 -0.00004 -0.87084
D33 -0.60022 0.00001 0.00000 0.00024 0.00024 -0.59998
D34 2.71225 -0.00002 0.00000 -0.00015 -0.00015 2.71210
D35 2.94838 0.00002 0.00000 0.00015 0.00015 2.94853
D36 -0.02233 0.00000 0.00000 -0.00024 -0.00024 -0.02257
D37 1.15180 0.00003 0.00000 0.00017 0.00017 1.15197
D38 -1.01044 -0.00001 0.00000 -0.00019 -0.00019 -1.01063
D39 -3.02455 0.00002 0.00000 0.00020 0.00020 -3.02434
D40 1.24176 0.00002 0.00000 0.00013 0.00013 1.24190
D41 -0.92048 -0.00001 0.00000 -0.00023 -0.00023 -0.92071
D42 -2.93458 0.00001 0.00000 0.00016 0.00016 -2.93442
D43 2.95630 0.00002 0.00000 0.00029 0.00029 2.95660
D44 0.79406 -0.00002 0.00000 -0.00007 -0.00007 0.79399
D45 -1.22004 0.00001 0.00000 0.00032 0.00032 -1.21972
D46 -0.57377 0.00001 0.00000 0.00008 0.00008 -0.57369
D47 -2.73601 -0.00002 0.00000 -0.00029 -0.00029 -2.73630
D48 1.53307 0.00000 0.00000 0.00010 0.00010 1.53318
D49 -1.07101 -0.00002 0.00000 -0.00011 -0.00011 -1.07112
D50 0.87156 0.00000 0.00000 0.00000 0.00000 0.87156
D51 -2.71256 0.00002 0.00000 0.00028 0.00028 -2.71228
D52 0.59998 -0.00001 0.00000 -0.00007 -0.00007 0.59991
D53 0.02252 0.00000 0.00000 -0.00002 -0.00002 0.02250
D54 -2.94813 -0.00002 0.00000 -0.00037 -0.00037 -2.94850
D55 -1.45800 -0.00001 0.00000 -0.00009 -0.00009 -1.45809
D56 -0.89611 0.00000 0.00000 -0.00008 -0.00008 -0.89619
D57 -1.83508 -0.00001 0.00000 0.00006 0.00006 -1.83502
D58 0.73940 0.00001 0.00000 0.00014 0.00014 0.73953
D59 1.30128 0.00002 0.00000 0.00015 0.00015 1.30143
D60 0.36232 0.00000 0.00000 0.00029 0.00029 0.36260
D61 2.76446 0.00000 0.00000 -0.00011 -0.00011 2.76435
D62 -2.95685 0.00001 0.00000 -0.00009 -0.00009 -2.95694
D63 2.38738 -0.00001 0.00000 0.00004 0.00004 2.38742
D64 0.07022 0.00000 0.00000 0.00015 0.00015 0.07036
D65 -0.93851 0.00001 0.00000 0.00013 0.00013 -0.93838
D66 -0.32426 0.00001 0.00000 0.00007 0.00007 -0.32418
D67 -3.01510 -0.00001 0.00000 0.00001 0.00001 -3.01509
D68 -2.40085 -0.00001 0.00000 -0.00004 -0.00004 -2.40089
D69 -0.06893 0.00000 0.00000 -0.00011 -0.00011 -0.06905
D70 0.93864 -0.00001 0.00000 -0.00008 -0.00008 0.93856
D71 0.32509 0.00000 0.00000 -0.00003 -0.00003 0.32505
D72 3.01453 0.00001 0.00000 -0.00002 -0.00002 3.01451
D73 2.40098 0.00001 0.00000 0.00003 0.00003 2.40100
D74 0.52589 -0.00002 0.00000 -0.00004 -0.00004 0.52585
D75 -0.00053 0.00000 0.00000 0.00002 0.00002 -0.00051
D76 1.79222 -0.00002 0.00000 -0.00005 -0.00005 1.79218
D77 -0.00687 -0.00001 0.00000 -0.00003 -0.00003 -0.00690
D78 0.47187 -0.00002 0.00000 0.00000 0.00000 0.47187
D79 -1.85271 -0.00001 0.00000 -0.00014 -0.00014 -1.85285
D80 -1.79389 0.00002 0.00000 0.00036 0.00036 -1.79353
D81 -0.00114 0.00000 0.00000 0.00029 0.00029 -0.00085
D82 -1.80023 0.00002 0.00000 0.00031 0.00031 -1.79992
D83 -1.32149 0.00000 0.00000 0.00034 0.00034 -1.32115
D84 2.63712 0.00001 0.00000 0.00020 0.00020 2.63732
D85 0.00527 0.00001 0.00000 0.00009 0.00009 0.00536
D86 1.79802 -0.00001 0.00000 0.00003 0.00003 1.79805
D87 -0.00107 0.00000 0.00000 0.00005 0.00005 -0.00103
D88 0.47766 -0.00002 0.00000 0.00008 0.00008 0.47774
D89 -1.84691 0.00000 0.00000 -0.00007 -0.00007 -1.84698
D90 -0.47268 0.00002 0.00000 0.00005 0.00005 -0.47263
D91 1.32007 0.00001 0.00000 -0.00001 -0.00001 1.32005
D92 -0.47902 0.00002 0.00000 0.00001 0.00001 -0.47902
D93 -0.00029 0.00000 0.00000 0.00004 0.00004 -0.00025
D94 -2.32486 0.00001 0.00000 -0.00011 -0.00011 -2.32497
D95 1.85193 0.00001 0.00000 0.00012 0.00012 1.85205
D96 -2.63851 -0.00001 0.00000 0.00006 0.00006 -2.63845
D97 1.84559 0.00000 0.00000 0.00008 0.00008 1.84566
D98 2.32433 -0.00001 0.00000 0.00011 0.00011 2.32444
D99 -0.00025 0.00000 0.00000 -0.00004 -0.00004 -0.00029
D100 0.00054 0.00000 0.00000 -0.00007 -0.00007 0.00047
D101 -2.16834 0.00002 0.00000 0.00007 0.00007 -2.16827
D102 -2.67997 0.00000 0.00000 0.00004 0.00004 -2.67992
D103 1.43434 0.00002 0.00000 0.00018 0.00018 1.43452
D104 -1.96487 -0.00001 0.00000 -0.00012 -0.00012 -1.96499
D105 2.14944 0.00001 0.00000 0.00002 0.00002 2.14946
D106 0.38789 0.00000 0.00000 -0.00002 -0.00002 0.38787
D107 1.93988 -0.00001 0.00000 -0.00003 -0.00003 1.93986
D108 -1.20385 0.00000 0.00000 -0.00051 -0.00051 -1.20436
D109 2.05063 0.00001 0.00000 -0.00012 -0.00012 2.05051
D110 -2.68056 0.00000 0.00000 -0.00013 -0.00013 -2.68069
D111 0.45889 0.00000 0.00000 -0.00061 -0.00061 0.45828
D112 -1.56126 0.00001 0.00000 0.00002 0.00002 -1.56124
D113 -0.00926 0.00000 0.00000 0.00001 0.00001 -0.00925
D114 3.13019 0.00000 0.00000 -0.00047 -0.00047 3.12972
D115 0.79530 -0.00001 0.00000 -0.00010 -0.00010 0.79520
D116 2.34730 -0.00001 0.00000 -0.00011 -0.00011 2.34718
D117 -0.79644 -0.00001 0.00000 -0.00059 -0.00059 -0.79703
D118 0.27405 0.00000 0.00000 0.00002 0.00002 0.27407
D119 1.82604 0.00000 0.00000 0.00001 0.00001 1.82605
D120 -1.31769 0.00000 0.00000 -0.00047 -0.00047 -1.31816
D121 -0.52570 0.00002 0.00000 0.00001 0.00001 -0.52568
D122 2.16922 -0.00002 0.00000 -0.00010 -0.00010 2.16912
D123 0.00054 0.00000 0.00000 -0.00007 -0.00007 0.00047
D124 -1.43455 -0.00002 0.00000 -0.00009 -0.00009 -1.43464
D125 2.67996 0.00001 0.00000 -0.00006 -0.00006 2.67989
D126 -2.14847 -0.00001 0.00000 0.00000 0.00000 -2.14847
D127 1.96603 0.00001 0.00000 0.00003 0.00003 1.96607
D128 -0.38861 0.00000 0.00000 0.00000 0.00000 -0.38861
D129 -1.93891 0.00000 0.00000 -0.00004 -0.00004 -1.93894
D130 1.20493 0.00000 0.00000 0.00043 0.00043 1.20536
D131 1.55998 0.00000 0.00000 0.00009 0.00009 1.56007
D132 0.00968 0.00000 0.00000 0.00005 0.00005 0.00974
D133 -3.12966 0.00000 0.00000 0.00051 0.00051 -3.12915
D134 -2.05110 -0.00001 0.00000 -0.00009 -0.00009 -2.05120
D135 2.68179 0.00000 0.00000 -0.00013 -0.00013 2.68166
D136 -0.45756 0.00000 0.00000 0.00033 0.00033 -0.45723
D137 -0.79578 0.00001 0.00000 0.00002 0.00002 -0.79576
D138 -2.34608 0.00001 0.00000 -0.00002 -0.00002 -2.34609
D139 0.79776 0.00001 0.00000 0.00044 0.00044 0.79821
D140 -0.27536 0.00000 0.00000 -0.00002 -0.00002 -0.27538
D141 -1.82566 0.00000 0.00000 -0.00005 -0.00005 -1.82571
D142 1.31818 0.00000 0.00000 0.00041 0.00041 1.31859
D143 -0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00014
D144 0.87221 0.00000 0.00000 -0.00003 -0.00003 0.87218
D145 1.21277 0.00001 0.00000 0.00001 0.00001 1.21278
D146 2.97121 0.00003 0.00000 0.00035 0.00035 2.97156
D147 -0.87256 0.00000 0.00000 -0.00001 -0.00001 -0.87257
D148 -0.00029 0.00000 0.00000 0.00004 0.00004 -0.00025
D149 0.34027 0.00000 0.00000 0.00008 0.00008 0.34035
D150 2.09871 0.00002 0.00000 0.00042 0.00042 2.09913
D151 -1.21331 -0.00001 0.00000 -0.00008 -0.00008 -1.21339
D152 -0.34104 0.00000 0.00000 -0.00003 -0.00003 -0.34107
D153 -0.00048 0.00000 0.00000 0.00001 0.00001 -0.00047
D154 1.75796 0.00002 0.00000 0.00035 0.00035 1.75831
D155 -2.97127 -0.00003 0.00000 -0.00047 -0.00047 -2.97174
D156 -2.09900 -0.00002 0.00000 -0.00042 -0.00042 -2.09942
D157 -1.75845 -0.00002 0.00000 -0.00038 -0.00038 -1.75882
D158 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004
D159 1.08268 -0.00001 0.00000 -0.00010 -0.00010 1.08258
D160 -0.01547 0.00000 0.00000 -0.00005 -0.00005 -0.01552
D161 -2.06069 -0.00001 0.00000 -0.00046 -0.00046 -2.06115
D162 3.12434 0.00000 0.00000 -0.00041 -0.00041 3.12393
D163 -1.08374 0.00001 0.00000 0.00012 0.00012 -1.08363
D164 0.01532 0.00000 0.00000 0.00003 0.00003 0.01534
D165 2.05954 0.00001 0.00000 0.00049 0.00049 2.06003
D166 -3.12458 0.00000 0.00000 0.00040 0.00040 -3.12418
Item Value Threshold Converged?
Maximum Force 0.000108 0.000450 YES
RMS Force 0.000020 0.000300 YES
Maximum Displacement 0.000719 0.001800 YES
RMS Displacement 0.000134 0.001200 YES
Predicted change in Energy=-3.128676D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4898 -DE/DX = 0.0 !
! R2 R(1,4) 1.5223 -DE/DX = -0.0001 !
! R3 R(1,5) 1.124 -DE/DX = 0.0 !
! R4 R(1,6) 1.1261 -DE/DX = 0.0 !
! R5 R(2,9) 2.1702 -DE/DX = 0.0 !
! R6 R(2,10) 2.424 -DE/DX = 0.0 !
! R7 R(2,14) 1.1023 -DE/DX = 0.0 !
! R8 R(2,17) 1.3945 -DE/DX = -0.0001 !
! R9 R(3,4) 1.4898 -DE/DX = 0.0 !
! R10 R(3,11) 2.1708 -DE/DX = 0.0 !
! R11 R(3,12) 2.4243 -DE/DX = 0.0 !
! R12 R(3,13) 1.1023 -DE/DX = 0.0 !
! R13 R(3,15) 1.3945 -DE/DX = -0.0001 !
! R14 R(4,7) 1.124 -DE/DX = 0.0 !
! R15 R(4,8) 1.1261 -DE/DX = 0.0 !
! R16 R(5,20) 2.4159 -DE/DX = 0.0 !
! R17 R(5,21) 2.7586 -DE/DX = 0.0 !
! R18 R(5,23) 2.6908 -DE/DX = 0.0 !
! R19 R(7,19) 2.4156 -DE/DX = 0.0 !
! R20 R(7,21) 2.7565 -DE/DX = 0.0 !
! R21 R(7,22) 2.6922 -DE/DX = 0.0 !
! R22 R(9,10) 1.0926 -DE/DX = 0.0 !
! R23 R(9,11) 1.4101 -DE/DX = 0.0 !
! R24 R(9,14) 2.5594 -DE/DX = 0.0 !
! R25 R(9,17) 2.6349 -DE/DX = 0.0 !
! R26 R(9,20) 1.4882 -DE/DX = 0.0 !
! R27 R(10,17) 2.6447 -DE/DX = 0.0 !
! R28 R(11,12) 1.0926 -DE/DX = 0.0 !
! R29 R(11,13) 2.5599 -DE/DX = 0.0 !
! R30 R(11,15) 2.6351 -DE/DX = 0.0 !
! R31 R(11,19) 1.4882 -DE/DX = 0.0 !
! R32 R(12,15) 2.6442 -DE/DX = 0.0 !
! R33 R(15,16) 1.0995 -DE/DX = 0.0 !
! R34 R(15,17) 1.3968 -DE/DX = -0.0001 !
! R35 R(17,18) 1.0995 -DE/DX = 0.0 !
! R36 R(19,21) 1.4096 -DE/DX = 0.0 !
! R37 R(19,22) 1.2205 -DE/DX = 0.0001 !
! R38 R(20,21) 1.4095 -DE/DX = 0.0001 !
! R39 R(20,23) 1.2205 -DE/DX = 0.0001 !
! A1 A(2,1,4) 113.5108 -DE/DX = 0.0 !
! A2 A(2,1,5) 110.2303 -DE/DX = 0.0 !
! A3 A(2,1,6) 107.3284 -DE/DX = 0.0 !
! A4 A(4,1,5) 109.9964 -DE/DX = 0.0 !
! A5 A(4,1,6) 109.1587 -DE/DX = 0.0 !
! A6 A(5,1,6) 106.3258 -DE/DX = 0.0 !
! A7 A(1,2,9) 99.8418 -DE/DX = 0.0 !
! A8 A(1,2,10) 126.2174 -DE/DX = 0.0 !
! A9 A(1,2,14) 115.8786 -DE/DX = 0.0 !
! A10 A(1,2,17) 119.6888 -DE/DX = 0.0 !
! A11 A(10,2,14) 81.128 -DE/DX = 0.0 !
! A12 A(14,2,17) 120.4677 -DE/DX = 0.0 !
! A13 A(4,3,11) 99.832 -DE/DX = 0.0 !
! A14 A(4,3,12) 126.2074 -DE/DX = 0.0 !
! A15 A(4,3,13) 115.8758 -DE/DX = 0.0 !
! A16 A(4,3,15) 119.6981 -DE/DX = 0.0 !
! A17 A(12,3,13) 81.1527 -DE/DX = 0.0 !
! A18 A(13,3,15) 120.4712 -DE/DX = 0.0 !
! A19 A(1,4,3) 113.5132 -DE/DX = 0.0 !
! A20 A(1,4,7) 109.9943 -DE/DX = 0.0 !
! A21 A(1,4,8) 109.1584 -DE/DX = 0.0 !
! A22 A(3,4,7) 110.2141 -DE/DX = 0.0 !
! A23 A(3,4,8) 107.3354 -DE/DX = 0.0 !
! A24 A(7,4,8) 106.336 -DE/DX = 0.0 !
! A25 A(1,5,20) 106.8277 -DE/DX = 0.0 !
! A26 A(1,5,21) 112.0408 -DE/DX = 0.0 !
! A27 A(1,5,23) 125.8014 -DE/DX = 0.0 !
! A28 A(21,5,23) 48.3819 -DE/DX = 0.0 !
! A29 A(4,7,19) 106.8832 -DE/DX = 0.0 !
! A30 A(4,7,21) 112.1249 -DE/DX = 0.0 !
! A31 A(4,7,22) 125.821 -DE/DX = 0.0 !
! A32 A(21,7,22) 48.3892 -DE/DX = 0.0 !
! A33 A(2,9,11) 107.4512 -DE/DX = 0.0 !
! A34 A(2,9,20) 99.5562 -DE/DX = 0.0 !
! A35 A(10,9,11) 125.9935 -DE/DX = 0.0 !
! A36 A(10,9,14) 74.6809 -DE/DX = 0.0 !
! A37 A(10,9,20) 120.3896 -DE/DX = 0.0 !
! A38 A(11,9,14) 132.7259 -DE/DX = 0.0 !
! A39 A(11,9,17) 89.8556 -DE/DX = 0.0 !
! A40 A(11,9,20) 106.9805 -DE/DX = 0.0 !
! A41 A(14,9,17) 49.415 -DE/DX = 0.0 !
! A42 A(14,9,20) 89.6114 -DE/DX = 0.0 !
! A43 A(17,9,20) 130.944 -DE/DX = 0.0 !
! A44 A(3,11,9) 107.423 -DE/DX = 0.0 !
! A45 A(3,11,19) 99.5506 -DE/DX = 0.0 !
! A46 A(9,11,12) 126.0013 -DE/DX = 0.0 !
! A47 A(9,11,13) 132.6909 -DE/DX = 0.0 !
! A48 A(9,11,15) 89.8554 -DE/DX = 0.0 !
! A49 A(9,11,19) 106.985 -DE/DX = 0.0 !
! A50 A(12,11,13) 74.6937 -DE/DX = 0.0 !
! A51 A(12,11,19) 120.401 -DE/DX = 0.0 !
! A52 A(13,11,15) 49.4075 -DE/DX = 0.0 !
! A53 A(13,11,19) 89.59 -DE/DX = 0.0 !
! A54 A(15,11,19) 130.941 -DE/DX = 0.0 !
! A55 A(3,15,16) 120.7343 -DE/DX = 0.0 !
! A56 A(3,15,17) 118.1108 -DE/DX = 0.0 !
! A57 A(11,15,16) 115.6699 -DE/DX = 0.0 !
! A58 A(11,15,17) 90.137 -DE/DX = 0.0 !
! A59 A(12,15,16) 91.8033 -DE/DX = 0.0 !
! A60 A(12,15,17) 104.1884 -DE/DX = 0.0 !
! A61 A(16,15,17) 120.4179 -DE/DX = 0.0 !
! A62 A(2,17,15) 118.1105 -DE/DX = 0.0 !
! A63 A(2,17,18) 120.7344 -DE/DX = 0.0 !
! A64 A(9,17,15) 90.152 -DE/DX = 0.0 !
! A65 A(9,17,18) 115.675 -DE/DX = 0.0 !
! A66 A(10,17,15) 104.2179 -DE/DX = 0.0 !
! A67 A(10,17,18) 91.8102 -DE/DX = 0.0 !
! A68 A(15,17,18) 120.4186 -DE/DX = 0.0 !
! A69 A(7,19,11) 92.3661 -DE/DX = 0.0 !
! A70 A(11,19,21) 109.0557 -DE/DX = 0.0 !
! A71 A(11,19,22) 134.844 -DE/DX = 0.0 !
! A72 A(21,19,22) 116.1002 -DE/DX = 0.0 !
! A73 A(5,20,9) 92.3835 -DE/DX = 0.0 !
! A74 A(9,20,21) 109.0574 -DE/DX = 0.0 !
! A75 A(9,20,23) 134.8382 -DE/DX = 0.0 !
! A76 A(21,20,23) 116.1043 -DE/DX = 0.0 !
! A77 A(5,21,7) 49.0882 -DE/DX = 0.0 !
! A78 A(5,21,19) 100.9012 -DE/DX = 0.0 !
! A79 A(7,21,20) 100.8525 -DE/DX = 0.0 !
! A80 A(19,21,20) 107.9136 -DE/DX = 0.0 !
! D1 D(4,1,2,9) -65.9606 -DE/DX = 0.0 !
! D2 D(4,1,2,10) -71.1456 -DE/DX = 0.0 !
! D3 D(4,1,2,14) -169.3556 -DE/DX = 0.0 !
! D4 D(4,1,2,17) 32.9303 -DE/DX = 0.0 !
! D5 D(5,1,2,9) 57.9405 -DE/DX = 0.0 !
! D6 D(5,1,2,10) 52.7555 -DE/DX = 0.0 !
! D7 D(5,1,2,14) -45.4545 -DE/DX = 0.0 !
! D8 D(5,1,2,17) 156.8314 -DE/DX = 0.0 !
! D9 D(6,1,2,9) 173.3323 -DE/DX = 0.0 !
! D10 D(6,1,2,10) 168.1474 -DE/DX = 0.0 !
! D11 D(6,1,2,14) 69.9373 -DE/DX = 0.0 !
! D12 D(6,1,2,17) -87.7767 -DE/DX = 0.0 !
! D13 D(2,1,4,3) -0.0367 -DE/DX = 0.0 !
! D14 D(2,1,4,7) 123.9703 -DE/DX = 0.0 !
! D15 D(2,1,4,8) -119.7168 -DE/DX = 0.0 !
! D16 D(5,1,4,3) -124.065 -DE/DX = 0.0 !
! D17 D(5,1,4,7) -0.0579 -DE/DX = 0.0 !
! D18 D(5,1,4,8) 116.2549 -DE/DX = 0.0 !
! D19 D(6,1,4,3) 119.6332 -DE/DX = 0.0 !
! D20 D(6,1,4,7) -116.3598 -DE/DX = 0.0 !
! D21 D(6,1,4,8) -0.047 -DE/DX = 0.0 !
! D22 D(2,1,5,20) -42.4119 -DE/DX = 0.0 !
! D23 D(2,1,5,21) -74.5698 -DE/DX = 0.0 !
! D24 D(2,1,5,23) -20.83 -DE/DX = 0.0 !
! D25 D(4,1,5,20) 83.4994 -DE/DX = 0.0 !
! D26 D(4,1,5,21) 51.3415 -DE/DX = 0.0 !
! D27 D(4,1,5,23) 105.0813 -DE/DX = 0.0 !
! D28 D(6,1,5,20) -158.4337 -DE/DX = 0.0 !
! D29 D(6,1,5,21) 169.4084 -DE/DX = 0.0 !
! D30 D(6,1,5,23) -136.8517 -DE/DX = 0.0 !
! D31 D(1,2,9,11) 61.4138 -DE/DX = 0.0 !
! D32 D(1,2,9,20) -49.8934 -DE/DX = 0.0 !
! D33 D(1,2,17,15) -34.3901 -DE/DX = 0.0 !
! D34 D(1,2,17,18) 155.4007 -DE/DX = 0.0 !
! D35 D(14,2,17,15) 168.9297 -DE/DX = 0.0 !
! D36 D(14,2,17,18) -1.2794 -DE/DX = 0.0 !
! D37 D(11,3,4,1) 65.9933 -DE/DX = 0.0 !
! D38 D(11,3,4,7) -57.8942 -DE/DX = 0.0 !
! D39 D(11,3,4,8) -173.2937 -DE/DX = 0.0 !
! D40 D(12,3,4,1) 71.1477 -DE/DX = 0.0 !
! D41 D(12,3,4,7) -52.7398 -DE/DX = 0.0 !
! D42 D(12,3,4,8) -168.1393 -DE/DX = 0.0 !
! D43 D(13,3,4,1) 169.3837 -DE/DX = 0.0 !
! D44 D(13,3,4,7) 45.4961 -DE/DX = 0.0 !
! D45 D(13,3,4,8) -69.9034 -DE/DX = 0.0 !
! D46 D(15,3,4,1) -32.8744 -DE/DX = 0.0 !
! D47 D(15,3,4,7) -156.7619 -DE/DX = 0.0 !
! D48 D(15,3,4,8) 87.8386 -DE/DX = 0.0 !
! D49 D(4,3,11,9) -61.3644 -DE/DX = 0.0 !
! D50 D(4,3,11,19) 49.9369 -DE/DX = 0.0 !
! D51 D(4,3,15,16) -155.418 -DE/DX = 0.0 !
! D52 D(4,3,15,17) 34.3763 -DE/DX = 0.0 !
! D53 D(13,3,15,16) 1.2901 -DE/DX = 0.0 !
! D54 D(13,3,15,17) -168.9157 -DE/DX = 0.0 !
! D55 D(1,4,7,19) -83.537 -DE/DX = 0.0 !
! D56 D(1,4,7,21) -51.3435 -DE/DX = 0.0 !
! D57 D(1,4,7,22) -105.1421 -DE/DX = 0.0 !
! D58 D(3,4,7,19) 42.3642 -DE/DX = 0.0 !
! D59 D(3,4,7,21) 74.5577 -DE/DX = 0.0 !
! D60 D(3,4,7,22) 20.7592 -DE/DX = 0.0 !
! D61 D(8,4,7,19) 158.3917 -DE/DX = 0.0 !
! D62 D(8,4,7,21) -169.4148 -DE/DX = 0.0 !
! D63 D(8,4,7,22) 136.7867 -DE/DX = 0.0 !
! D64 D(1,5,20,9) 4.0232 -DE/DX = 0.0 !
! D65 D(1,5,21,7) -53.7725 -DE/DX = 0.0 !
! D66 D(1,5,21,19) -18.5785 -DE/DX = 0.0 !
! D67 D(23,5,21,7) -172.7526 -DE/DX = 0.0 !
! D68 D(23,5,21,19) -137.5586 -DE/DX = 0.0 !
! D69 D(4,7,19,11) -3.9496 -DE/DX = 0.0 !
! D70 D(4,7,21,5) 53.78 -DE/DX = 0.0 !
! D71 D(4,7,21,20) 18.6261 -DE/DX = 0.0 !
! D72 D(22,7,21,5) 172.7197 -DE/DX = 0.0 !
! D73 D(22,7,21,20) 137.5658 -DE/DX = 0.0 !
! D74 D(17,9,10,2) 30.1314 -DE/DX = 0.0 !
! D75 D(2,9,11,3) -0.0302 -DE/DX = 0.0 !
! D76 D(2,9,11,12) 102.6869 -DE/DX = 0.0 !
! D77 D(2,9,11,13) -0.3935 -DE/DX = 0.0 !
! D78 D(2,9,11,15) 27.0361 -DE/DX = 0.0 !
! D79 D(2,9,11,19) -106.1522 -DE/DX = 0.0 !
! D80 D(10,9,11,3) -102.7822 -DE/DX = 0.0 !
! D81 D(10,9,11,12) -0.0651 -DE/DX = 0.0 !
! D82 D(10,9,11,13) -103.1455 -DE/DX = 0.0 !
! D83 D(10,9,11,15) -75.7159 -DE/DX = 0.0 !
! D84 D(10,9,11,19) 151.0958 -DE/DX = 0.0 !
! D85 D(14,9,11,3) 0.3018 -DE/DX = 0.0 !
! D86 D(14,9,11,12) 103.0189 -DE/DX = 0.0 !
! D87 D(14,9,11,13) -0.0615 -DE/DX = 0.0 !
! D88 D(14,9,11,15) 27.3682 -DE/DX = 0.0 !
! D89 D(14,9,11,19) -105.8202 -DE/DX = 0.0 !
! D90 D(17,9,11,3) -27.0828 -DE/DX = 0.0 !
! D91 D(17,9,11,12) 75.6343 -DE/DX = 0.0 !
! D92 D(17,9,11,13) -27.4461 -DE/DX = 0.0 !
! D93 D(17,9,11,15) -0.0164 -DE/DX = 0.0 !
! D94 D(17,9,11,19) -133.2048 -DE/DX = 0.0 !
! D95 D(20,9,11,3) 106.1076 -DE/DX = 0.0 !
! D96 D(20,9,11,12) -151.1752 -DE/DX = 0.0 !
! D97 D(20,9,11,13) 105.7444 -DE/DX = 0.0 !
! D98 D(20,9,11,15) 133.174 -DE/DX = 0.0 !
! D99 D(20,9,11,19) -0.0143 -DE/DX = 0.0 !
! D100 D(11,9,17,15) 0.031 -DE/DX = 0.0 !
! D101 D(11,9,17,18) -124.2366 -DE/DX = 0.0 !
! D102 D(14,9,17,15) -153.5507 -DE/DX = 0.0 !
! D103 D(14,9,17,18) 82.1817 -DE/DX = 0.0 !
! D104 D(20,9,17,15) -112.5787 -DE/DX = 0.0 !
! D105 D(20,9,17,18) 123.1537 -DE/DX = 0.0 !
! D106 D(2,9,20,5) 22.2243 -DE/DX = 0.0 !
! D107 D(2,9,20,21) 111.147 -DE/DX = 0.0 !
! D108 D(2,9,20,23) -68.9757 -DE/DX = 0.0 !
! D109 D(10,9,20,5) 117.4927 -DE/DX = 0.0 !
! D110 D(10,9,20,21) -153.5845 -DE/DX = 0.0 !
! D111 D(10,9,20,23) 26.2927 -DE/DX = 0.0 !
! D112 D(11,9,20,5) -89.4534 -DE/DX = 0.0 !
! D113 D(11,9,20,21) -0.5306 -DE/DX = 0.0 !
! D114 D(11,9,20,23) 179.3467 -DE/DX = 0.0 !
! D115 D(14,9,20,5) 45.5675 -DE/DX = 0.0 !
! D116 D(14,9,20,21) 134.4903 -DE/DX = 0.0 !
! D117 D(14,9,20,23) -45.6324 -DE/DX = 0.0 !
! D118 D(17,9,20,5) 15.7017 -DE/DX = 0.0 !
! D119 D(17,9,20,21) 104.6245 -DE/DX = 0.0 !
! D120 D(17,9,20,23) -75.4982 -DE/DX = 0.0 !
! D121 D(15,11,12,3) -30.1203 -DE/DX = 0.0 !
! D122 D(9,11,15,16) 124.2873 -DE/DX = 0.0 !
! D123 D(9,11,15,17) 0.031 -DE/DX = 0.0 !
! D124 D(13,11,15,16) -82.1934 -DE/DX = 0.0 !
! D125 D(13,11,15,17) 153.5502 -DE/DX = 0.0 !
! D126 D(19,11,15,16) -123.0982 -DE/DX = 0.0 !
! D127 D(19,11,15,17) 112.6455 -DE/DX = 0.0 !
! D128 D(3,11,19,7) -22.2659 -DE/DX = 0.0 !
! D129 D(3,11,19,21) -111.0913 -DE/DX = 0.0 !
! D130 D(3,11,19,22) 69.0375 -DE/DX = 0.0 !
! D131 D(9,11,19,7) 89.3802 -DE/DX = 0.0 !
! D132 D(9,11,19,21) 0.5547 -DE/DX = 0.0 !
! D133 D(9,11,19,22) -179.3165 -DE/DX = 0.0 !
! D134 D(12,11,19,7) -117.5196 -DE/DX = 0.0 !
! D135 D(12,11,19,21) 153.655 -DE/DX = 0.0 !
! D136 D(12,11,19,22) -26.2163 -DE/DX = 0.0 !
! D137 D(13,11,19,7) -45.5949 -DE/DX = 0.0 !
! D138 D(13,11,19,21) -134.4203 -DE/DX = 0.0 !
! D139 D(13,11,19,22) 45.7084 -DE/DX = 0.0 !
! D140 D(15,11,19,7) -15.7772 -DE/DX = 0.0 !
! D141 D(15,11,19,21) -104.6027 -DE/DX = 0.0 !
! D142 D(15,11,19,22) 75.5261 -DE/DX = 0.0 !
! D143 D(3,15,17,2) -0.0033 -DE/DX = 0.0 !
! D144 D(3,15,17,9) 49.974 -DE/DX = 0.0 !
! D145 D(3,15,17,10) 69.4863 -DE/DX = 0.0 !
! D146 D(3,15,17,18) 170.238 -DE/DX = 0.0 !
! D147 D(11,15,17,2) -49.9939 -DE/DX = 0.0 !
! D148 D(11,15,17,9) -0.0166 -DE/DX = 0.0 !
! D149 D(11,15,17,10) 19.4958 -DE/DX = 0.0 !
! D150 D(11,15,17,18) 120.2474 -DE/DX = 0.0 !
! D151 D(12,15,17,2) -69.5174 -DE/DX = 0.0 !
! D152 D(12,15,17,9) -19.5401 -DE/DX = 0.0 !
! D153 D(12,15,17,10) -0.0277 -DE/DX = 0.0 !
! D154 D(12,15,17,18) 100.724 -DE/DX = 0.0 !
! D155 D(16,15,17,2) -170.2413 -DE/DX = 0.0 !
! D156 D(16,15,17,9) -120.264 -DE/DX = 0.0 !
! D157 D(16,15,17,10) -100.7516 -DE/DX = 0.0 !
! D158 D(16,15,17,18) 0.0001 -DE/DX = 0.0 !
! D159 D(11,19,21,5) 62.0328 -DE/DX = 0.0 !
! D160 D(11,19,21,20) -0.8866 -DE/DX = 0.0 !
! D161 D(22,19,21,5) -118.0689 -DE/DX = 0.0 !
! D162 D(22,19,21,20) 179.0118 -DE/DX = 0.0 !
! D163 D(9,20,21,7) -62.0939 -DE/DX = 0.0 !
! D164 D(9,20,21,19) 0.8776 -DE/DX = 0.0 !
! D165 D(23,20,21,7) 118.003 -DE/DX = 0.0 !
! D166 D(23,20,21,19) -179.0255 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.966289 0.761935 1.438721
2 6 0 -1.370804 1.355053 0.133354
3 6 0 -1.369210 -1.355762 0.135184
4 6 0 -0.965013 -0.760280 1.439678
5 1 0 0.044403 1.147221 1.744301
6 1 0 -1.693840 1.131477 2.214770
7 1 0 0.046437 -1.143731 1.744740
8 1 0 -1.691341 -1.129887 2.216806
9 6 0 0.291701 0.704657 -1.100512
10 1 0 -0.065835 1.346498 -1.909334
11 6 0 0.292280 -0.705547 -1.100111
12 1 0 -0.065531 -1.348182 -1.908284
13 1 0 -1.209487 -2.441668 0.031975
14 1 0 -1.212166 2.440777 0.028485
15 6 0 -2.305980 -0.699794 -0.662969
16 1 0 -2.912720 -1.257312 -1.390975
17 6 0 -2.306679 0.696956 -0.663981
18 1 0 -2.913931 1.252811 -1.392830
19 6 0 1.425402 -1.139507 -0.238430
20 6 0 1.424227 1.140013 -0.238666
21 8 0 2.077197 0.000700 0.273596
22 8 0 1.886194 -2.218165 0.098859
23 8 0 1.883592 2.219322 0.098564
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.489767 0.000000
3 C 2.519165 2.710816 0.000000
4 C 1.522216 2.519084 1.489859 0.000000
5 H 1.123977 2.154335 3.294311 2.179513 0.000000
6 H 1.126119 2.118167 3.258284 2.170415 1.800856
7 H 2.179639 3.293791 2.153992 1.123889 2.290953
8 H 2.170278 3.258596 2.118476 1.126095 2.901946
9 C 2.834347 2.170107 2.920770 3.190288 2.889634
10 H 3.515963 2.423961 3.630571 4.057452 3.660725
11 C 3.191108 2.921191 2.170088 2.834486 3.403656
12 H 4.057881 3.630358 2.423922 3.516184 4.424985
13 H 3.507299 3.801498 1.102432 2.206459 4.169463
14 H 2.206294 1.102253 3.801284 3.507039 2.489233
15 C 2.889381 2.393968 1.394590 2.494590 3.838062
16 H 3.984109 3.394927 2.172850 3.471772 4.935211
17 C 2.494438 1.394523 2.393985 2.889461 3.395607
18 H 3.471592 2.172771 3.394944 3.984210 4.313292
19 C 3.485470 3.765610 2.827756 2.945156 3.326786
20 C 2.944679 2.827868 3.764565 3.483737 2.415807
21 O 3.346610 3.707108 3.706328 3.345725 2.758574
22 O 4.337383 4.834989 3.367895 3.471686 4.174386
23 O 3.470132 3.367383 4.833558 4.334878 2.690811
6 7 8 9 10
6 H 0.000000
7 H 2.902768 0.000000
8 H 2.261366 1.800808 0.000000
9 C 3.887885 3.401787 4.278155 0.000000
10 H 4.439016 4.423358 5.079349 1.092696 0.000000
11 C 4.278758 2.888879 3.888028 1.410204 2.234721
12 H 5.079338 3.660453 4.439288 2.234783 2.694680
13 H 4.215039 2.489085 2.593538 3.665441 4.407587
14 H 2.593477 4.168730 4.215211 2.559368 2.503330
15 C 3.465494 3.395292 2.975881 2.985277 3.280090
16 H 4.493704 4.313028 3.811048 3.768555 3.892721
17 C 2.975161 3.837605 3.466256 2.634805 2.644653
18 H 3.810266 4.934728 4.494603 3.265273 2.896067
19 C 4.572223 2.415476 3.967665 2.330108 3.346032
20 C 3.967589 3.323807 4.570400 1.488263 2.248122
21 O 4.389480 2.756442 4.388185 2.360449 3.341996
22 O 5.339834 2.692218 4.297535 3.538896 4.533220
23 O 4.296482 4.170751 5.337068 2.503220 2.931508
11 12 13 14 15
11 C 0.000000
12 H 1.092771 0.000000
13 H 2.559500 2.503788 0.000000
14 H 3.665576 4.407046 4.882447 0.000000
15 C 2.634783 2.644018 2.172411 3.396723 0.000000
16 H 3.265129 2.895229 2.515649 4.310756 1.099523
17 C 2.985265 3.279272 3.396932 2.172183 1.396751
18 H 3.768374 3.891560 4.310961 2.515434 2.171398
19 C 1.488214 2.248296 2.951504 4.454934 3.781110
20 C 2.330126 3.346358 4.454002 2.951935 4.180834
21 O 2.360463 3.342359 4.101930 4.102921 4.536528
22 O 2.503219 2.931676 3.104459 5.595582 4.523291
23 O 3.538920 4.533608 5.594318 3.104460 5.162721
16 17 18 19 20
16 H 0.000000
17 C 2.171398 0.000000
18 H 2.510124 1.099524 0.000000
19 C 4.490160 4.181162 5.087793 0.000000
20 C 5.087641 3.781118 4.490483 2.279521 0.000000
21 O 5.408573 4.536759 5.408892 1.409638 1.409545
22 O 5.115899 5.163336 6.108521 1.220491 3.406567
23 O 6.108217 4.522990 5.116115 3.406646 1.220511
21 22 23
21 O 0.000000
22 O 2.233916 0.000000
23 O 2.233920 4.437488 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 -0.966407 0.761790 1.438706
2 6 0 -1.371016 1.354843 0.133339
3 6 0 -1.368990 -1.355971 0.135169
4 6 0 -0.964888 -0.760425 1.439663
5 1 0 0.044224 1.147237 1.744286
6 1 0 -1.694017 1.131216 2.214755
7 1 0 0.046622 -1.143715 1.744725
8 1 0 -1.691158 -1.130147 2.216791
9 6 0 0.291593 0.704712 -1.100527
10 1 0 -0.066046 1.346496 -1.909349
11 6 0 0.292396 -0.705492 -1.100127
12 1 0 -0.065312 -1.348184 -1.908299
13 1 0 -1.209094 -2.441852 0.031960
14 1 0 -1.212551 2.440593 0.028470
15 6 0 -2.305865 -0.700153 -0.662984
16 1 0 -2.912516 -1.257767 -1.390990
17 6 0 -2.306786 0.696597 -0.663996
18 1 0 -2.914127 1.252356 -1.392845
19 6 0 1.425587 -1.139272 -0.238445
20 6 0 1.424049 1.140249 -0.238681
21 8 0 2.077200 0.001040 0.273581
22 8 0 1.886551 -2.217857 0.098844
23 8 0 1.883242 2.219630 0.098549
---------------------------------------------------------------------
Rotational constants (GHZ): 1.2199380 0.8811667 0.6756564
**********************************************************************
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 -- -1.55558 -1.45660 -1.44460 -1.36913 -1.23234
Alpha occ. eigenvalues -- -1.19011 -1.18102 -0.97161 -0.89234 -0.86943
Alpha occ. eigenvalues -- -0.83228 -0.81025 -0.67967 -0.66424 -0.65439
Alpha occ. eigenvalues -- -0.64680 -0.63205 -0.59052 -0.58328 -0.57023
Alpha occ. eigenvalues -- -0.55534 -0.54826 -0.54276 -0.52979 -0.52322
Alpha occ. eigenvalues -- -0.48022 -0.46969 -0.45533 -0.45530 -0.44547
Alpha occ. eigenvalues -- -0.43244 -0.42543 -0.36665 -0.34279
Alpha virt. eigenvalues -- -0.04042 -0.02011 0.03384 0.05261 0.06308
Alpha virt. eigenvalues -- 0.06703 0.09315 0.10607 0.11564 0.11887
Alpha virt. eigenvalues -- 0.12350 0.12753 0.13244 0.13831 0.14308
Alpha virt. eigenvalues -- 0.14672 0.14738 0.15449 0.15534 0.15767
Alpha virt. eigenvalues -- 0.15897 0.16386 0.17565 0.18169 0.19088
Alpha virt. eigenvalues -- 0.19533 0.22628 0.22980
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.151565 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.080586 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 4.080675 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 4.151538 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.892473 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897020
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 0.892526 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.897000 0.000000 0.000000 0.000000 0.000000
9 C 0.000000 0.000000 4.205297 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.829403 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 4.205298 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829374
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 0.861858 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.861874 0.000000 0.000000 0.000000 0.000000
15 C 0.000000 0.000000 4.148923 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.859933 0.000000 0.000000
17 C 0.000000 0.000000 0.000000 0.000000 4.148937 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859934
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 3.677314 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 3.677342 0.000000 0.000000 0.000000
21 O 0.000000 0.000000 6.264500 0.000000 0.000000
22 O 0.000000 0.000000 0.000000 6.263285 0.000000
23 O 0.000000 0.000000 0.000000 0.000000 6.263344
Mulliken atomic charges:
1
1 C -0.151565
2 C -0.080586
3 C -0.080675
4 C -0.151538
5 H 0.107527
6 H 0.102980
7 H 0.107474
8 H 0.103000
9 C -0.205297
10 H 0.170597
11 C -0.205298
12 H 0.170626
13 H 0.138142
14 H 0.138126
15 C -0.148923
16 H 0.140067
17 C -0.148937
18 H 0.140066
19 C 0.322686
20 C 0.322658
21 O -0.264500
22 O -0.263285
23 O -0.263344
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.058943
2 C 0.057539
3 C 0.057467
4 C 0.058936
9 C -0.034700
11 C -0.034672
15 C -0.008855
17 C -0.008871
19 C 0.322686
20 C 0.322658
21 O -0.264500
22 O -0.263285
23 O -0.263344
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -5.2687 Y= -0.0036 Z= -1.7819 Tot= 5.5619
N-N= 4.705804417840D+02 E-N=-8.433128435364D+02 KE=-4.715062905942D+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\\EXO 1\\0,1\C,-0.96
6288995,0.7619349323,1.4387206919\C,-1.3708040056,1.3550528235,0.13335
35683\C,-1.3692098495,-1.3557618173,0.1351843695\C,-0.9650127499,-0.76
02802682,1.4396784643\H,0.0444034684,1.1472211303,1.7443010097\H,-1.69
38403941,1.1314766571,2.2147700676\H,0.0464365795,-1.1437313126,1.7447
398051\H,-1.6913411643,-1.1298867631,2.2168064904\C,0.291701493,0.7046
567365,-1.1005122784\H,-0.0658352091,1.3464979429,-1.9093337259\C,0.29
22796791,-0.7055473936,-1.1001114927\H,-0.065530655,-1.3481816645,-1.9
082836948\H,-1.2094867338,-2.441668062,0.0319754441\H,-1.2121655623,2.
4407773042,0.0284848093\C,-2.3059803226,-0.6997942925,-0.6629688253\H,
-2.9127198214,-1.2573120596,-1.3909747449\C,-2.3066787341,0.6969558191
,-0.6639808068\H,-2.9139313638,1.2528112972,-1.3928304397\C,1.42540151
32,-1.139507073,-0.2384299191\C,1.424226951,1.1400133433,-0.2386660813
\O,2.0771965229,0.0007003195,0.2735961816\O,1.8861942241,-2.2181654212
,0.0988591063\O,1.8835921293,2.2193218216,0.0985640008\\Version=EM64L-
G09RevC.01\State=1-A\HF=-0.0504191\RMSD=4.143e-09\RMSF=6.219e-05\Dipol
e=-2.0728759,-0.0011043,-0.7010408\PG=C01 [X(C10H10O3)]\\@
THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR.
-- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 0 minutes 8.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 15:21:05 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 ----- EXO 1 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.966288995,0.7619349323,1.4387206919 C,0,-1.3708040056,1.3550528235,0.1333535683 C,0,-1.3692098495,-1.3557618173,0.1351843695 C,0,-0.9650127499,-0.7602802682,1.4396784643 H,0,0.0444034684,1.1472211303,1.7443010097 H,0,-1.6938403941,1.1314766571,2.2147700676 H,0,0.0464365795,-1.1437313126,1.7447398051 H,0,-1.6913411643,-1.1298867631,2.2168064904 C,0,0.291701493,0.7046567365,-1.1005122784 H,0,-0.0658352091,1.3464979429,-1.9093337259 C,0,0.2922796791,-0.7055473936,-1.1001114927 H,0,-0.065530655,-1.3481816645,-1.9082836948 H,0,-1.2094867338,-2.441668062,0.0319754441 H,0,-1.2121655623,2.4407773042,0.0284848093 C,0,-2.3059803226,-0.6997942925,-0.6629688253 H,0,-2.9127198214,-1.2573120596,-1.3909747449 C,0,-2.3066787341,0.6969558191,-0.6639808068 H,0,-2.9139313638,1.2528112972,-1.3928304397 C,0,1.4254015132,-1.139507073,-0.2384299191 C,0,1.424226951,1.1400133433,-0.2386660813 O,0,2.0771965229,0.0007003195,0.2735961816 O,0,1.8861942241,-2.2181654212,0.0988591063 O,0,1.8835921293,2.2193218216,0.0985640008 Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4898 calculate D2E/DX2 analytically !
! R2 R(1,4) 1.5222 calculate D2E/DX2 analytically !
! R3 R(1,5) 1.124 calculate D2E/DX2 analytically !
! R4 R(1,6) 1.1261 calculate D2E/DX2 analytically !
! R5 R(2,9) 2.1701 calculate D2E/DX2 analytically !
! R6 R(2,10) 2.424 calculate D2E/DX2 analytically !
! R7 R(2,14) 1.1023 calculate D2E/DX2 analytically !
! R8 R(2,17) 1.3945 calculate D2E/DX2 analytically !
! R9 R(3,4) 1.4899 calculate D2E/DX2 analytically !
! R10 R(3,11) 2.1701 calculate D2E/DX2 analytically !
! R11 R(3,12) 2.4239 calculate D2E/DX2 analytically !
! R12 R(3,13) 1.1024 calculate D2E/DX2 analytically !
! R13 R(3,15) 1.3946 calculate D2E/DX2 analytically !
! R14 R(4,7) 1.1239 calculate D2E/DX2 analytically !
! R15 R(4,8) 1.1261 calculate D2E/DX2 analytically !
! R16 R(5,20) 2.4158 calculate D2E/DX2 analytically !
! R17 R(5,21) 2.7586 calculate D2E/DX2 analytically !
! R18 R(5,23) 2.6908 calculate D2E/DX2 analytically !
! R19 R(7,19) 2.4155 calculate D2E/DX2 analytically !
! R20 R(7,21) 2.7564 calculate D2E/DX2 analytically !
! R21 R(7,22) 2.6922 calculate D2E/DX2 analytically !
! R22 R(9,10) 1.0927 calculate D2E/DX2 analytically !
! R23 R(9,11) 1.4102 calculate D2E/DX2 analytically !
! R24 R(9,14) 2.5594 calculate D2E/DX2 analytically !
! R25 R(9,17) 2.6348 calculate D2E/DX2 analytically !
! R26 R(9,20) 1.4883 calculate D2E/DX2 analytically !
! R27 R(10,17) 2.6447 calculate D2E/DX2 analytically !
! R28 R(11,12) 1.0928 calculate D2E/DX2 analytically !
! R29 R(11,13) 2.5595 calculate D2E/DX2 analytically !
! R30 R(11,15) 2.6348 calculate D2E/DX2 analytically !
! R31 R(11,19) 1.4882 calculate D2E/DX2 analytically !
! R32 R(12,15) 2.644 calculate D2E/DX2 analytically !
! R33 R(15,16) 1.0995 calculate D2E/DX2 analytically !
! R34 R(15,17) 1.3968 calculate D2E/DX2 analytically !
! R35 R(17,18) 1.0995 calculate D2E/DX2 analytically !
! R36 R(19,21) 1.4096 calculate D2E/DX2 analytically !
! R37 R(19,22) 1.2205 calculate D2E/DX2 analytically !
! R38 R(20,21) 1.4095 calculate D2E/DX2 analytically !
! R39 R(20,23) 1.2205 calculate D2E/DX2 analytically !
! A1 A(2,1,4) 113.5099 calculate D2E/DX2 analytically !
! A2 A(2,1,5) 110.2374 calculate D2E/DX2 analytically !
! A3 A(2,1,6) 107.3232 calculate D2E/DX2 analytically !
! A4 A(4,1,5) 109.9904 calculate D2E/DX2 analytically !
! A5 A(4,1,6) 109.1634 calculate D2E/DX2 analytically !
! A6 A(5,1,6) 106.3263 calculate D2E/DX2 analytically !
! A7 A(1,2,9) 99.8377 calculate D2E/DX2 analytically !
! A8 A(1,2,10) 126.2147 calculate D2E/DX2 analytically !
! A9 A(1,2,14) 115.8772 calculate D2E/DX2 analytically !
! A10 A(1,2,17) 119.6917 calculate D2E/DX2 analytically !
! A11 A(10,2,14) 81.1307 calculate D2E/DX2 analytically !
! A12 A(14,2,17) 120.4661 calculate D2E/DX2 analytically !
! A13 A(4,3,11) 99.8426 calculate D2E/DX2 analytically !
! A14 A(4,3,12) 126.2271 calculate D2E/DX2 analytically !
! A15 A(4,3,13) 115.8721 calculate D2E/DX2 analytically !
! A16 A(4,3,15) 119.6928 calculate D2E/DX2 analytically !
! A17 A(12,3,13) 81.1546 calculate D2E/DX2 analytically !
! A18 A(13,3,15) 120.4679 calculate D2E/DX2 analytically !
! A19 A(1,4,3) 113.5101 calculate D2E/DX2 analytically !
! A20 A(1,4,7) 110.0053 calculate D2E/DX2 analytically !
! A21 A(1,4,8) 109.1543 calculate D2E/DX2 analytically !
! A22 A(3,4,7) 110.2094 calculate D2E/DX2 analytically !
! A23 A(3,4,8) 107.342 calculate D2E/DX2 analytically !
! A24 A(7,4,8) 106.3299 calculate D2E/DX2 analytically !
! A25 A(1,5,20) 106.8228 calculate D2E/DX2 analytically !
! A26 A(1,5,21) 112.0374 calculate D2E/DX2 analytically !
! A27 A(1,5,23) 125.7968 calculate D2E/DX2 analytically !
! A28 A(21,5,23) 48.3824 calculate D2E/DX2 analytically !
! A29 A(4,7,19) 106.8772 calculate D2E/DX2 analytically !
! A30 A(4,7,21) 112.1174 calculate D2E/DX2 analytically !
! A31 A(4,7,22) 125.8182 calculate D2E/DX2 analytically !
! A32 A(21,7,22) 48.3911 calculate D2E/DX2 analytically !
! A33 A(2,9,11) 107.4492 calculate D2E/DX2 analytically !
! A34 A(2,9,20) 99.5579 calculate D2E/DX2 analytically !
! A35 A(10,9,11) 125.9966 calculate D2E/DX2 analytically !
! A36 A(10,9,14) 74.681 calculate D2E/DX2 analytically !
! A37 A(10,9,20) 120.3856 calculate D2E/DX2 analytically !
! A38 A(11,9,14) 132.723 calculate D2E/DX2 analytically !
! A39 A(11,9,17) 89.853 calculate D2E/DX2 analytically !
! A40 A(11,9,20) 106.9807 calculate D2E/DX2 analytically !
! A41 A(14,9,17) 49.4153 calculate D2E/DX2 analytically !
! A42 A(14,9,20) 89.6136 calculate D2E/DX2 analytically !
! A43 A(17,9,20) 130.9471 calculate D2E/DX2 analytically !
! A44 A(3,11,9) 107.426 calculate D2E/DX2 analytically !
! A45 A(3,11,19) 99.5547 calculate D2E/DX2 analytically !
! A46 A(9,11,12) 125.9963 calculate D2E/DX2 analytically !
! A47 A(9,11,13) 132.7023 calculate D2E/DX2 analytically !
! A48 A(9,11,15) 89.8544 calculate D2E/DX2 analytically !
! A49 A(9,11,19) 106.9822 calculate D2E/DX2 analytically !
! A50 A(12,11,13) 74.6983 calculate D2E/DX2 analytically !
! A51 A(12,11,19) 120.4 calculate D2E/DX2 analytically !
! A52 A(13,11,15) 49.4198 calculate D2E/DX2 analytically !
! A53 A(13,11,19) 89.5905 calculate D2E/DX2 analytically !
! A54 A(15,11,19) 130.9512 calculate D2E/DX2 analytically !
! A55 A(3,15,16) 120.7376 calculate D2E/DX2 analytically !
! A56 A(3,15,17) 118.1068 calculate D2E/DX2 analytically !
! A57 A(11,15,16) 115.6716 calculate D2E/DX2 analytically !
! A58 A(11,15,17) 90.1465 calculate D2E/DX2 analytically !
! A59 A(12,15,16) 91.7994 calculate D2E/DX2 analytically !
! A60 A(12,15,17) 104.2002 calculate D2E/DX2 analytically !
! A61 A(16,15,17) 120.4176 calculate D2E/DX2 analytically !
! A62 A(2,17,15) 118.11 calculate D2E/DX2 analytically !
! A63 A(2,17,18) 120.7357 calculate D2E/DX2 analytically !
! A64 A(9,17,15) 90.1461 calculate D2E/DX2 analytically !
! A65 A(9,17,18) 115.6803 calculate D2E/DX2 analytically !
! A66 A(10,17,15) 104.2128 calculate D2E/DX2 analytically !
! A67 A(10,17,18) 91.8137 calculate D2E/DX2 analytically !
! A68 A(15,17,18) 120.4176 calculate D2E/DX2 analytically !
! A69 A(7,19,11) 92.3621 calculate D2E/DX2 analytically !
! A70 A(11,19,21) 109.057 calculate D2E/DX2 analytically !
! A71 A(11,19,22) 134.8445 calculate D2E/DX2 analytically !
! A72 A(21,19,22) 116.0984 calculate D2E/DX2 analytically !
! A73 A(5,20,9) 92.3826 calculate D2E/DX2 analytically !
! A74 A(9,20,21) 109.0584 calculate D2E/DX2 analytically !
! A75 A(9,20,23) 134.8374 calculate D2E/DX2 analytically !
! A76 A(21,20,23) 116.1042 calculate D2E/DX2 analytically !
! A77 A(5,21,7) 49.0894 calculate D2E/DX2 analytically !
! A78 A(5,21,19) 100.9005 calculate D2E/DX2 analytically !
! A79 A(7,21,20) 100.8513 calculate D2E/DX2 analytically !
! A80 A(19,21,20) 107.9139 calculate D2E/DX2 analytically !
! D1 D(4,1,2,9) -65.9543 calculate D2E/DX2 analytically !
! D2 D(4,1,2,10) -71.1423 calculate D2E/DX2 analytically !
! D3 D(4,1,2,14) -169.3534 calculate D2E/DX2 analytically !
! D4 D(4,1,2,17) 32.9333 calculate D2E/DX2 analytically !
! D5 D(5,1,2,9) 57.9437 calculate D2E/DX2 analytically !
! D6 D(5,1,2,10) 52.7557 calculate D2E/DX2 analytically !
! D7 D(5,1,2,14) -45.4554 calculate D2E/DX2 analytically !
! D8 D(5,1,2,17) 156.8313 calculate D2E/DX2 analytically !
! D9 D(6,1,2,9) 173.337 calculate D2E/DX2 analytically !
! D10 D(6,1,2,10) 168.149 calculate D2E/DX2 analytically !
! D11 D(6,1,2,14) 69.9379 calculate D2E/DX2 analytically !
! D12 D(6,1,2,17) -87.7754 calculate D2E/DX2 analytically !
! D13 D(2,1,4,3) -0.0287 calculate D2E/DX2 analytically !
! D14 D(2,1,4,7) 123.9784 calculate D2E/DX2 analytically !
! D15 D(2,1,4,8) -119.7123 calculate D2E/DX2 analytically !
! D16 D(5,1,4,3) -124.061 calculate D2E/DX2 analytically !
! D17 D(5,1,4,7) -0.0538 calculate D2E/DX2 analytically !
! D18 D(5,1,4,8) 116.2555 calculate D2E/DX2 analytically !
! D19 D(6,1,4,3) 119.6372 calculate D2E/DX2 analytically !
! D20 D(6,1,4,7) -116.3556 calculate D2E/DX2 analytically !
! D21 D(6,1,4,8) -0.0463 calculate D2E/DX2 analytically !
! D22 D(2,1,5,20) -42.4144 calculate D2E/DX2 analytically !
! D23 D(2,1,5,21) -74.5713 calculate D2E/DX2 analytically !
! D24 D(2,1,5,23) -20.8328 calculate D2E/DX2 analytically !
! D25 D(4,1,5,20) 83.4964 calculate D2E/DX2 analytically !
! D26 D(4,1,5,21) 51.3395 calculate D2E/DX2 analytically !
! D27 D(4,1,5,23) 105.078 calculate D2E/DX2 analytically !
! D28 D(6,1,5,20) -158.4339 calculate D2E/DX2 analytically !
! D29 D(6,1,5,21) 169.4092 calculate D2E/DX2 analytically !
! D30 D(6,1,5,23) -136.8523 calculate D2E/DX2 analytically !
! D31 D(1,2,9,11) 61.4158 calculate D2E/DX2 analytically !
! D32 D(1,2,9,20) -49.8917 calculate D2E/DX2 analytically !
! D33 D(1,2,17,15) -34.3933 calculate D2E/DX2 analytically !
! D34 D(1,2,17,18) 155.3997 calculate D2E/DX2 analytically !
! D35 D(14,2,17,15) 168.9272 calculate D2E/DX2 analytically !
! D36 D(14,2,17,18) -1.2799 calculate D2E/DX2 analytically !
! D37 D(11,3,4,1) 65.9966 calculate D2E/DX2 analytically !
! D38 D(11,3,4,7) -57.8996 calculate D2E/DX2 analytically !
! D39 D(11,3,4,8) -173.293 calculate D2E/DX2 analytically !
! D40 D(12,3,4,1) 71.1531 calculate D2E/DX2 analytically !
! D41 D(12,3,4,7) -52.7431 calculate D2E/DX2 analytically !
! D42 D(12,3,4,8) -168.1365 calculate D2E/DX2 analytically !
! D43 D(13,3,4,1) 169.4005 calculate D2E/DX2 analytically !
! D44 D(13,3,4,7) 45.5043 calculate D2E/DX2 analytically !
! D45 D(13,3,4,8) -69.8891 calculate D2E/DX2 analytically !
! D46 D(15,3,4,1) -32.8917 calculate D2E/DX2 analytically !
! D47 D(15,3,4,7) -156.7878 calculate D2E/DX2 analytically !
! D48 D(15,3,4,8) 87.8188 calculate D2E/DX2 analytically !
! D49 D(4,3,11,9) -61.3637 calculate D2E/DX2 analytically !
! D50 D(4,3,11,19) 49.9371 calculate D2E/DX2 analytically !
! D51 D(4,3,15,16) -155.4075 calculate D2E/DX2 analytically !
! D52 D(4,3,15,17) 34.3941 calculate D2E/DX2 analytically !
! D53 D(13,3,15,16) 1.2648 calculate D2E/DX2 analytically !
! D54 D(13,3,15,17) -168.9336 calculate D2E/DX2 analytically !
! D55 D(1,4,7,19) -83.5438 calculate D2E/DX2 analytically !
! D56 D(1,4,7,21) -51.3486 calculate D2E/DX2 analytically !
! D57 D(1,4,7,22) -105.1451 calculate D2E/DX2 analytically !
! D58 D(3,4,7,19) 42.358 calculate D2E/DX2 analytically !
! D59 D(3,4,7,21) 74.5533 calculate D2E/DX2 analytically !
! D60 D(3,4,7,22) 20.7568 calculate D2E/DX2 analytically !
! D61 D(8,4,7,19) 158.3875 calculate D2E/DX2 analytically !
! D62 D(8,4,7,21) -169.4173 calculate D2E/DX2 analytically !
! D63 D(8,4,7,22) 136.7862 calculate D2E/DX2 analytically !
! D64 D(1,5,20,9) 4.0228 calculate D2E/DX2 analytically !
! D65 D(1,5,21,7) -53.7749 calculate D2E/DX2 analytically !
! D66 D(1,5,21,19) -18.5831 calculate D2E/DX2 analytically !
! D67 D(23,5,21,7) -172.7516 calculate D2E/DX2 analytically !
! D68 D(23,5,21,19) -137.5597 calculate D2E/DX2 analytically !
! D69 D(4,7,19,11) -3.9562 calculate D2E/DX2 analytically !
! D70 D(4,7,21,5) 53.7792 calculate D2E/DX2 analytically !
! D71 D(4,7,21,20) 18.6247 calculate D2E/DX2 analytically !
! D72 D(22,7,21,5) 172.721 calculate D2E/DX2 analytically !
! D73 D(22,7,21,20) 137.5665 calculate D2E/DX2 analytically !
! D74 D(17,9,10,2) 30.1331 calculate D2E/DX2 analytically !
! D75 D(2,9,11,3) -0.0315 calculate D2E/DX2 analytically !
! D76 D(2,9,11,12) 102.6986 calculate D2E/DX2 analytically !
! D77 D(2,9,11,13) -0.395 calculate D2E/DX2 analytically !
! D78 D(2,9,11,15) 27.04 calculate D2E/DX2 analytically !
! D79 D(2,9,11,19) -106.1582 calculate D2E/DX2 analytically !
! D80 D(10,9,11,3) -102.785 calculate D2E/DX2 analytically !
! D81 D(10,9,11,12) -0.0549 calculate D2E/DX2 analytically !
! D82 D(10,9,11,13) -103.1484 calculate D2E/DX2 analytically !
! D83 D(10,9,11,15) -75.7135 calculate D2E/DX2 analytically !
! D84 D(10,9,11,19) 151.0884 calculate D2E/DX2 analytically !
! D85 D(14,9,11,3) 0.2999 calculate D2E/DX2 analytically !
! D86 D(14,9,11,12) 103.03 calculate D2E/DX2 analytically !
! D87 D(14,9,11,13) -0.0636 calculate D2E/DX2 analytically !
! D88 D(14,9,11,15) 27.3714 calculate D2E/DX2 analytically !
! D89 D(14,9,11,19) -105.8268 calculate D2E/DX2 analytically !
! D90 D(17,9,11,3) -27.0852 calculate D2E/DX2 analytically !
! D91 D(17,9,11,12) 75.6449 calculate D2E/DX2 analytically !
! D92 D(17,9,11,13) -27.4486 calculate D2E/DX2 analytically !
! D93 D(17,9,11,15) -0.0136 calculate D2E/DX2 analytically !
! D94 D(17,9,11,19) -133.2118 calculate D2E/DX2 analytically !
! D95 D(20,9,11,3) 106.1076 calculate D2E/DX2 analytically !
! D96 D(20,9,11,12) -151.1623 calculate D2E/DX2 analytically !
! D97 D(20,9,11,13) 105.7442 calculate D2E/DX2 analytically !
! D98 D(20,9,11,15) 133.1791 calculate D2E/DX2 analytically !
! D99 D(20,9,11,19) -0.019 calculate D2E/DX2 analytically !
! D100 D(11,9,17,15) 0.0257 calculate D2E/DX2 analytically !
! D101 D(11,9,17,18) -124.2389 calculate D2E/DX2 analytically !
! D102 D(14,9,17,15) -153.5544 calculate D2E/DX2 analytically !
! D103 D(14,9,17,18) 82.181 calculate D2E/DX2 analytically !
! D104 D(20,9,17,15) -112.5829 calculate D2E/DX2 analytically !
! D105 D(20,9,17,18) 123.1524 calculate D2E/DX2 analytically !
! D106 D(2,9,20,5) 22.2252 calculate D2E/DX2 analytically !
! D107 D(2,9,20,21) 111.1493 calculate D2E/DX2 analytically !
! D108 D(2,9,20,23) -68.9755 calculate D2E/DX2 analytically !
! D109 D(10,9,20,5) 117.4953 calculate D2E/DX2 analytically !
! D110 D(10,9,20,21) -153.5806 calculate D2E/DX2 analytically !
! D111 D(10,9,20,23) 26.2946 calculate D2E/DX2 analytically !
! D112 D(11,9,20,5) -89.451 calculate D2E/DX2 analytically !
! D113 D(11,9,20,21) -0.5269 calculate D2E/DX2 analytically !
! D114 D(11,9,20,23) 179.3483 calculate D2E/DX2 analytically !
! D115 D(14,9,20,5) 45.5678 calculate D2E/DX2 analytically !
! D116 D(14,9,20,21) 134.4919 calculate D2E/DX2 analytically !
! D117 D(14,9,20,23) -45.6329 calculate D2E/DX2 analytically !
! D118 D(17,9,20,5) 15.7023 calculate D2E/DX2 analytically !
! D119 D(17,9,20,21) 104.6264 calculate D2E/DX2 analytically !
! D120 D(17,9,20,23) -75.4984 calculate D2E/DX2 analytically !
! D121 D(15,11,12,3) -30.1252 calculate D2E/DX2 analytically !
! D122 D(9,11,15,16) 124.2877 calculate D2E/DX2 analytically !
! D123 D(9,11,15,17) 0.0257 calculate D2E/DX2 analytically !
! D124 D(13,11,15,16) -82.1876 calculate D2E/DX2 analytically !
! D125 D(13,11,15,17) 153.5504 calculate D2E/DX2 analytically !
! D126 D(19,11,15,16) -123.0988 calculate D2E/DX2 analytically !
! D127 D(19,11,15,17) 112.6392 calculate D2E/DX2 analytically !
! D128 D(3,11,19,7) -22.2671 calculate D2E/DX2 analytically !
! D129 D(3,11,19,21) -111.0911 calculate D2E/DX2 analytically !
! D130 D(3,11,19,22) 69.0401 calculate D2E/DX2 analytically !
! D131 D(9,11,19,7) 89.383 calculate D2E/DX2 analytically !
! D132 D(9,11,19,21) 0.559 calculate D2E/DX2 analytically !
! D133 D(9,11,19,22) -179.3098 calculate D2E/DX2 analytically !
! D134 D(12,11,19,7) -117.5346 calculate D2E/DX2 analytically !
! D135 D(12,11,19,21) 153.6414 calculate D2E/DX2 analytically !
! D136 D(12,11,19,22) -26.2274 calculate D2E/DX2 analytically !
! D137 D(13,11,19,7) -45.6039 calculate D2E/DX2 analytically !
! D138 D(13,11,19,21) -134.428 calculate D2E/DX2 analytically !
! D139 D(13,11,19,22) 45.7032 calculate D2E/DX2 analytically !
! D140 D(15,11,19,7) -15.776 calculate D2E/DX2 analytically !
! D141 D(15,11,19,21) -104.6 calculate D2E/DX2 analytically !
! D142 D(15,11,19,22) 75.5312 calculate D2E/DX2 analytically !
! D143 D(3,15,17,2) -0.0119 calculate D2E/DX2 analytically !
! D144 D(3,15,17,9) 49.9615 calculate D2E/DX2 analytically !
! D145 D(3,15,17,10) 69.4754 calculate D2E/DX2 analytically !
! D146 D(3,15,17,18) 170.2275 calculate D2E/DX2 analytically !
! D147 D(11,15,17,2) -49.9872 calculate D2E/DX2 analytically !
! D148 D(11,15,17,9) -0.0138 calculate D2E/DX2 analytically !
! D149 D(11,15,17,10) 19.5001 calculate D2E/DX2 analytically !
! D150 D(11,15,17,18) 120.2522 calculate D2E/DX2 analytically !
! D151 D(12,15,17,2) -69.5163 calculate D2E/DX2 analytically !
! D152 D(12,15,17,9) -19.5428 calculate D2E/DX2 analytically !
! D153 D(12,15,17,10) -0.029 calculate D2E/DX2 analytically !
! D154 D(12,15,17,18) 100.7232 calculate D2E/DX2 analytically !
! D155 D(16,15,17,2) -170.2429 calculate D2E/DX2 analytically !
! D156 D(16,15,17,9) -120.2695 calculate D2E/DX2 analytically !
! D157 D(16,15,17,10) -100.7556 calculate D2E/DX2 analytically !
! D158 D(16,15,17,18) -0.0035 calculate D2E/DX2 analytically !
! D159 D(11,19,21,5) 62.0289 calculate D2E/DX2 analytically !
! D160 D(11,19,21,20) -0.8885 calculate D2E/DX2 analytically !
! D161 D(22,19,21,5) -118.0746 calculate D2E/DX2 analytically !
! D162 D(22,19,21,20) 179.0079 calculate D2E/DX2 analytically !
! D163 D(9,20,21,7) -62.092 calculate D2E/DX2 analytically !
! D164 D(9,20,21,19) 0.8766 calculate D2E/DX2 analytically !
! D165 D(23,20,21,7) 118.0066 calculate D2E/DX2 analytically !
! D166 D(23,20,21,19) -179.0249 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 -0.966289 0.761935 1.438721
2 6 0 -1.370804 1.355053 0.133354
3 6 0 -1.369210 -1.355762 0.135184
4 6 0 -0.965013 -0.760280 1.439678
5 1 0 0.044403 1.147221 1.744301
6 1 0 -1.693840 1.131477 2.214770
7 1 0 0.046437 -1.143731 1.744740
8 1 0 -1.691341 -1.129887 2.216806
9 6 0 0.291701 0.704657 -1.100512
10 1 0 -0.065835 1.346498 -1.909334
11 6 0 0.292280 -0.705547 -1.100111
12 1 0 -0.065531 -1.348182 -1.908284
13 1 0 -1.209487 -2.441668 0.031975
14 1 0 -1.212166 2.440777 0.028485
15 6 0 -2.305980 -0.699794 -0.662969
16 1 0 -2.912720 -1.257312 -1.390975
17 6 0 -2.306679 0.696956 -0.663981
18 1 0 -2.913931 1.252811 -1.392830
19 6 0 1.425402 -1.139507 -0.238430
20 6 0 1.424227 1.140013 -0.238666
21 8 0 2.077197 0.000700 0.273596
22 8 0 1.886194 -2.218165 0.098859
23 8 0 1.883592 2.219322 0.098564
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.489767 0.000000
3 C 2.519165 2.710816 0.000000
4 C 1.522216 2.519084 1.489859 0.000000
5 H 1.123977 2.154335 3.294311 2.179513 0.000000
6 H 1.126119 2.118167 3.258284 2.170415 1.800856
7 H 2.179639 3.293791 2.153992 1.123889 2.290953
8 H 2.170278 3.258596 2.118476 1.126095 2.901946
9 C 2.834347 2.170107 2.920770 3.190288 2.889634
10 H 3.515963 2.423961 3.630571 4.057452 3.660725
11 C 3.191108 2.921191 2.170088 2.834486 3.403656
12 H 4.057881 3.630358 2.423922 3.516184 4.424985
13 H 3.507299 3.801498 1.102432 2.206459 4.169463
14 H 2.206294 1.102253 3.801284 3.507039 2.489233
15 C 2.889381 2.393968 1.394590 2.494590 3.838062
16 H 3.984109 3.394927 2.172850 3.471772 4.935211
17 C 2.494438 1.394523 2.393985 2.889461 3.395607
18 H 3.471592 2.172771 3.394944 3.984210 4.313292
19 C 3.485470 3.765610 2.827756 2.945156 3.326786
20 C 2.944679 2.827868 3.764565 3.483737 2.415807
21 O 3.346610 3.707108 3.706328 3.345725 2.758574
22 O 4.337383 4.834989 3.367895 3.471686 4.174386
23 O 3.470132 3.367383 4.833558 4.334878 2.690811
6 7 8 9 10
6 H 0.000000
7 H 2.902768 0.000000
8 H 2.261366 1.800808 0.000000
9 C 3.887885 3.401787 4.278155 0.000000
10 H 4.439016 4.423358 5.079349 1.092696 0.000000
11 C 4.278758 2.888879 3.888028 1.410204 2.234721
12 H 5.079338 3.660453 4.439288 2.234783 2.694680
13 H 4.215039 2.489085 2.593538 3.665441 4.407587
14 H 2.593477 4.168730 4.215211 2.559368 2.503330
15 C 3.465494 3.395292 2.975881 2.985277 3.280090
16 H 4.493704 4.313028 3.811048 3.768555 3.892721
17 C 2.975161 3.837605 3.466256 2.634805 2.644653
18 H 3.810266 4.934728 4.494603 3.265273 2.896067
19 C 4.572223 2.415476 3.967665 2.330108 3.346032
20 C 3.967589 3.323807 4.570400 1.488263 2.248122
21 O 4.389480 2.756442 4.388185 2.360449 3.341996
22 O 5.339834 2.692218 4.297535 3.538896 4.533220
23 O 4.296482 4.170751 5.337068 2.503220 2.931508
11 12 13 14 15
11 C 0.000000
12 H 1.092771 0.000000
13 H 2.559500 2.503788 0.000000
14 H 3.665576 4.407046 4.882447 0.000000
15 C 2.634783 2.644018 2.172411 3.396723 0.000000
16 H 3.265129 2.895229 2.515649 4.310756 1.099523
17 C 2.985265 3.279272 3.396932 2.172183 1.396751
18 H 3.768374 3.891560 4.310961 2.515434 2.171398
19 C 1.488214 2.248296 2.951504 4.454934 3.781110
20 C 2.330126 3.346358 4.454002 2.951935 4.180834
21 O 2.360463 3.342359 4.101930 4.102921 4.536528
22 O 2.503219 2.931676 3.104459 5.595582 4.523291
23 O 3.538920 4.533608 5.594318 3.104460 5.162721
16 17 18 19 20
16 H 0.000000
17 C 2.171398 0.000000
18 H 2.510124 1.099524 0.000000
19 C 4.490160 4.181162 5.087793 0.000000
20 C 5.087641 3.781118 4.490483 2.279521 0.000000
21 O 5.408573 4.536759 5.408892 1.409638 1.409545
22 O 5.115899 5.163336 6.108521 1.220491 3.406567
23 O 6.108217 4.522990 5.116115 3.406646 1.220511
21 22 23
21 O 0.000000
22 O 2.233916 0.000000
23 O 2.233920 4.437488 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 -0.966407 0.761790 1.438706
2 6 0 -1.371016 1.354843 0.133339
3 6 0 -1.368990 -1.355971 0.135169
4 6 0 -0.964888 -0.760425 1.439663
5 1 0 0.044224 1.147237 1.744286
6 1 0 -1.694017 1.131216 2.214755
7 1 0 0.046622 -1.143715 1.744725
8 1 0 -1.691158 -1.130147 2.216791
9 6 0 0.291593 0.704712 -1.100527
10 1 0 -0.066046 1.346496 -1.909349
11 6 0 0.292396 -0.705492 -1.100127
12 1 0 -0.065312 -1.348184 -1.908299
13 1 0 -1.209094 -2.441852 0.031960
14 1 0 -1.212551 2.440593 0.028470
15 6 0 -2.305865 -0.700153 -0.662984
16 1 0 -2.912516 -1.257767 -1.390990
17 6 0 -2.306786 0.696597 -0.663996
18 1 0 -2.914127 1.252356 -1.392845
19 6 0 1.425587 -1.139272 -0.238445
20 6 0 1.424049 1.140249 -0.238681
21 8 0 2.077200 0.001040 0.273581
22 8 0 1.886551 -2.217857 0.098844
23 8 0 1.883242 2.219630 0.098549
---------------------------------------------------------------------
Rotational constants (GHZ): 1.2199380 0.8811667 0.6756564
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 470.5804417840 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) = -0.504190575157E-01 A.U. after 2 cycles
Convg = 0.7864D-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=2.63D-01 Max=4.88D+00
AX will form 72 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.56D-01
LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01
LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02
LinEq1: Iter= 4 NonCon= 72 RMS=6.09D-04 Max=5.66D-03
LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03
LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.41D-04
LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05
LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.62D-06
LinEq1: Iter= 9 NonCon= 9 RMS=4.80D-08 Max=5.32D-07
LinEq1: Iter= 10 NonCon= 1 RMS=9.65D-09 Max=1.10D-07
LinEq1: Iter= 11 NonCon= 0 RMS=1.68D-09 Max=1.63D-08
Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations.
Isotropic polarizability for W= 0.000000 101.93 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 -- -1.55558 -1.45660 -1.44460 -1.36913 -1.23234
Alpha occ. eigenvalues -- -1.19011 -1.18102 -0.97161 -0.89234 -0.86943
Alpha occ. eigenvalues -- -0.83228 -0.81025 -0.67967 -0.66424 -0.65439
Alpha occ. eigenvalues -- -0.64680 -0.63205 -0.59052 -0.58328 -0.57023
Alpha occ. eigenvalues -- -0.55534 -0.54826 -0.54276 -0.52979 -0.52322
Alpha occ. eigenvalues -- -0.48022 -0.46969 -0.45533 -0.45530 -0.44547
Alpha occ. eigenvalues -- -0.43244 -0.42543 -0.36665 -0.34279
Alpha virt. eigenvalues -- -0.04042 -0.02011 0.03384 0.05261 0.06308
Alpha virt. eigenvalues -- 0.06703 0.09315 0.10607 0.11564 0.11887
Alpha virt. eigenvalues -- 0.12350 0.12753 0.13244 0.13831 0.14308
Alpha virt. eigenvalues -- 0.14672 0.14738 0.15449 0.15534 0.15767
Alpha virt. eigenvalues -- 0.15897 0.16386 0.17565 0.18169 0.19088
Alpha virt. eigenvalues -- 0.19533 0.22628 0.22980
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.151565 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.080586 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 4.080675 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 4.151538 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.892473 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897020
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 0.892526 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.897000 0.000000 0.000000 0.000000 0.000000
9 C 0.000000 0.000000 4.205297 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.829403 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 4.205298 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829374
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 0.861858 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.861874 0.000000 0.000000 0.000000 0.000000
15 C 0.000000 0.000000 4.148923 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.859933 0.000000 0.000000
17 C 0.000000 0.000000 0.000000 0.000000 4.148937 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859934
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 3.677314 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 3.677342 0.000000 0.000000 0.000000
21 O 0.000000 0.000000 6.264500 0.000000 0.000000
22 O 0.000000 0.000000 0.000000 6.263285 0.000000
23 O 0.000000 0.000000 0.000000 0.000000 6.263344
Mulliken atomic charges:
1
1 C -0.151565
2 C -0.080586
3 C -0.080675
4 C -0.151538
5 H 0.107527
6 H 0.102980
7 H 0.107474
8 H 0.103000
9 C -0.205297
10 H 0.170597
11 C -0.205298
12 H 0.170626
13 H 0.138142
14 H 0.138126
15 C -0.148923
16 H 0.140067
17 C -0.148937
18 H 0.140066
19 C 0.322686
20 C 0.322658
21 O -0.264500
22 O -0.263285
23 O -0.263344
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.058943
2 C 0.057539
3 C 0.057467
4 C 0.058936
9 C -0.034700
11 C -0.034672
15 C -0.008855
17 C -0.008871
19 C 0.322686
20 C 0.322658
21 O -0.264500
22 O -0.263285
23 O -0.263344
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 C -0.063356
2 C -0.118729
3 C -0.118776
4 C -0.063353
5 H 0.057131
6 H 0.058247
7 H 0.057060
8 H 0.058270
9 C -0.136265
10 H 0.094439
11 C -0.136458
12 H 0.094515
13 H 0.098302
14 H 0.098299
15 C -0.157174
16 H 0.140610
17 C -0.157189
18 H 0.140610
19 C 1.154933
20 C 1.154698
21 O -0.819583
22 O -0.718163
23 O -0.718087
Sum of APT charges= -0.00002
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.052023
2 C -0.020430
3 C -0.020475
4 C 0.051978
5 H 0.000000
6 H 0.000000
7 H 0.000000
8 H 0.000000
9 C -0.041826
10 H 0.000000
11 C -0.041943
12 H 0.000000
13 H 0.000000
14 H 0.000000
15 C -0.016564
16 H 0.000000
17 C -0.016579
18 H 0.000000
19 C 1.154933
20 C 1.154698
21 O -0.819583
22 O -0.718163
23 O -0.718087
Sum of APT charges= -0.00002
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -5.2687 Y= -0.0036 Z= -1.7819 Tot= 5.5619
N-N= 4.705804417840D+02 E-N=-8.433128435414D+02 KE=-4.715062905906D+01
Exact polarizability: 112.788 -0.019 122.719 7.041 -0.005 70.293
Approx polarizability: 87.615 -0.030 117.847 8.070 -0.010 51.704
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 --- -812.5227 -0.3597 -0.1544 -0.0048 2.9187 4.0604
Low frequencies --- 5.5351 61.0283 124.0240
****** 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 -- -812.5227 61.0270 124.0236
Red. masses -- 7.0534 4.4889 7.1667
Frc consts -- 2.7436 0.0099 0.0649
IR Inten -- 96.4480 0.5545 0.0416
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00
2 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03
3 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03
4 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00
5 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06
6 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05
7 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06
8 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05
9 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06
10 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13
11 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06
12 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13
13 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05
14 1 0.03 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05
15 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02
16 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04
17 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02
18 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04
19 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00
20 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00
21 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00
22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11
23 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11
4 5 6
A A A
Frequencies -- 139.3260 167.4282 219.0255
Red. masses -- 8.3831 14.3678 4.4306
Frc consts -- 0.0959 0.2373 0.1252
IR Inten -- 4.1582 0.3608 0.2155
Atom AN X Y Z X Y Z X Y Z
1 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10
2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15
3 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15
4 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10
5 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16
6 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.19 -0.11
7 1 0.24 -0.01 -0.05 0.10 0.00 0.01 -0.22 -0.20 0.16
8 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.18 0.11
9 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.09 0.00
10 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07
11 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.09 0.00
12 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07
13 1 0.18 0.01 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16
14 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16
15 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07
16 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10
17 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07
18 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10
19 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03
20 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03
21 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00
22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08
23 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08
7 8 9
A A A
Frequencies -- 235.0444 258.0691 359.6750
Red. masses -- 3.8322 1.9126 3.0016
Frc consts -- 0.1247 0.0750 0.2288
IR Inten -- 3.3662 0.1301 2.8160
Atom AN X Y Z X Y Z X Y Z
1 6 -0.13 0.00 0.16 0.13 0.04 -0.04 0.14 0.00 -0.05
2 6 0.07 0.00 0.10 -0.09 0.03 0.03 -0.10 0.03 0.04
3 6 0.07 0.00 0.10 0.09 0.03 -0.03 -0.10 -0.03 0.04
4 6 -0.13 0.00 0.16 -0.13 0.04 0.04 0.14 0.00 -0.05
5 1 -0.15 -0.01 0.27 0.27 -0.11 -0.28 0.20 0.00 -0.24
6 1 -0.23 0.01 0.05 0.40 0.21 0.14 0.33 -0.01 0.12
7 1 -0.15 0.01 0.26 -0.27 -0.11 0.29 0.20 0.00 -0.24
8 1 -0.23 -0.01 0.05 -0.41 0.20 -0.14 0.33 0.01 0.12
9 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 -0.09 0.00 0.13
10 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 -0.08 -0.01 0.12
11 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 -0.09 0.00 0.13
12 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 -0.08 0.01 0.12
13 1 0.09 0.00 0.13 0.15 0.03 -0.02 -0.23 -0.06 0.12
14 1 0.09 0.00 0.13 -0.15 0.03 0.02 -0.23 0.06 0.12
15 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 0.08 0.00 -0.12
16 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 0.20 0.01 -0.24
17 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 0.08 0.00 -0.12
18 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 0.20 -0.01 -0.24
19 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 -0.04 0.00 0.06
20 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 -0.04 0.00 0.06
21 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 0.02 0.00 -0.01
22 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 -0.03 -0.02 -0.03
23 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 -0.03 0.02 -0.03
10 11 12
A A A
Frequencies -- 390.5957 446.5163 501.0296
Red. masses -- 11.0364 7.0404 2.1253
Frc consts -- 0.9920 0.8270 0.3143
IR Inten -- 19.5736 0.0308 0.0475
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 0.02
2 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 -0.08 0.03 0.07
3 6 0.04 0.01 -0.05 0.10 0.01 -0.05 0.08 0.03 -0.07
4 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02
5 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11
6 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 0.17 0.01 0.16
7 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11
8 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16
9 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 0.01 0.04
10 1 0.20 0.02 0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09
11 6 0.16 0.02 0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04
12 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09
13 1 0.12 0.03 -0.10 0.01 -0.01 -0.05 0.10 0.03 -0.08
14 1 0.12 -0.03 -0.10 -0.01 -0.01 0.05 -0.10 0.03 0.08
15 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13
16 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40
17 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13
18 1 -0.15 0.00 0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40
19 6 0.13 0.01 0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04
20 6 0.13 -0.01 0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04
21 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00
22 8 -0.31 -0.28 -0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03
23 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03
13 14 15
A A A
Frequencies -- 554.9287 581.9453 601.5391
Red. masses -- 6.2292 5.5735 5.5665
Frc consts -- 1.1302 1.1121 1.1868
IR Inten -- 17.4536 0.4689 1.3383
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 0.05 0.05 0.05 0.21 0.21 -0.05 0.03 -0.18
2 6 0.01 0.00 0.03 0.10 -0.07 0.12 0.03 0.31 -0.04
3 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 0.04 -0.31 -0.04
4 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 -0.05 -0.03 -0.18
5 1 0.03 0.02 0.04 0.02 0.19 0.32 -0.12 -0.02 0.08
6 1 0.05 0.05 0.07 -0.01 0.14 0.19 -0.22 -0.13 -0.24
7 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08
8 1 -0.05 0.05 -0.08 0.01 0.14 -0.19 -0.22 0.13 -0.24
9 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 -0.04 -0.01 0.04
10 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 0.04
11 6 0.19 -0.14 0.01 -0.05 0.01 0.02 -0.04 0.01 0.04
12 1 0.35 -0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 0.04
13 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06
14 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06
15 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 0.14 -0.02 0.16
16 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13
17 6 0.05 -0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16
18 1 0.15 0.00 -0.08 0.19 -0.03 0.21 -0.03 -0.19 0.13
19 6 0.23 0.13 0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09
20 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 -0.09 0.00 0.09
21 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07
22 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 0.02 0.01 -0.02
23 8 0.18 -0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 -0.02
16 17 18
A A A
Frequencies -- 674.2292 698.0737 734.3202
Red. masses -- 6.7872 12.1824 6.0622
Frc consts -- 1.8178 3.4977 1.9260
IR Inten -- 9.2990 0.8550 4.8222
Atom AN X Y Z X Y Z X Y Z
1 6 -0.06 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01
2 6 -0.02 0.13 0.02 0.01 0.01 0.00 0.04 0.00 -0.02
3 6 -0.02 -0.13 0.02 0.01 -0.01 0.00 -0.04 0.00 0.02
4 6 -0.06 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.01
5 1 0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 -0.01
6 1 0.05 0.02 0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04
7 1 0.02 0.09 -0.14 0.00 0.00 0.00 0.01 0.01 0.01
8 1 0.05 -0.02 0.04 -0.01 0.00 -0.01 0.04 0.00 0.04
9 6 -0.05 0.03 0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07
10 1 -0.29 -0.08 0.12 0.01 0.25 0.13 -0.42 0.22 0.16
11 6 -0.05 -0.03 0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07
12 1 -0.29 0.08 0.12 0.02 -0.25 0.13 0.42 0.22 -0.16
13 1 -0.23 -0.17 0.13 0.01 -0.01 0.01 0.12 0.04 -0.10
14 1 -0.23 0.17 0.13 0.01 0.01 0.01 -0.12 0.04 0.10
15 6 0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.01
16 1 -0.06 0.07 0.07 0.02 0.01 -0.01 -0.03 0.00 0.03
17 6 0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 -0.01
18 1 -0.06 -0.07 0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03
19 6 0.27 -0.03 -0.33 0.05 0.39 -0.04 -0.09 -0.06 0.30
20 6 0.27 0.03 -0.33 0.05 -0.39 -0.04 0.09 -0.06 -0.30
21 8 -0.12 0.00 0.16 0.31 0.00 0.27 0.00 -0.03 0.00
22 8 -0.05 -0.05 0.08 -0.13 0.38 -0.07 0.09 -0.11 -0.02
23 8 -0.05 0.05 0.08 -0.13 -0.38 -0.07 -0.09 -0.11 0.02
19 20 21
A A A
Frequencies -- 771.6167 802.8127 819.8362
Red. masses -- 5.8345 1.1460 1.2141
Frc consts -- 2.0467 0.4352 0.4808
IR Inten -- 7.5816 72.1196 0.3833
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02
2 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00
3 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00
4 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02
5 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31
6 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24
7 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31
8 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24
9 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02
10 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16
11 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02
12 1 -0.23 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16
13 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01
14 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01
15 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01
16 1 0.00 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.02 -0.05
17 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01
18 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.02 -0.04
19 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01
20 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01
21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00
22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00
23 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00
22 23 24
A A A
Frequencies -- 877.9277 892.2066 971.3798
Red. masses -- 1.5118 1.1529 1.4897
Frc consts -- 0.6866 0.5407 0.8282
IR Inten -- 1.2981 13.5337 1.0671
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 0.02 0.06 0.02 0.01 0.00 -0.02 0.02 0.07
2 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01
3 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01
4 6 0.03 0.02 -0.06 0.02 -0.01 0.00 0.02 0.02 -0.07
5 1 0.03 0.03 -0.11 -0.03 0.08 0.07 0.02 0.02 -0.05
6 1 0.14 0.03 0.19 -0.06 -0.08 -0.02 0.11 0.00 0.18
7 1 -0.03 0.03 0.11 -0.03 -0.08 0.07 -0.02 0.02 0.05
8 1 -0.14 0.03 -0.19 -0.06 0.08 -0.02 -0.11 0.00 -0.18
9 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 0.01 0.02
10 1 -0.02 0.07 0.02 0.39 -0.09 -0.28 0.40 -0.16 -0.32
11 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02
12 1 0.02 0.07 -0.01 0.38 0.09 -0.28 -0.41 -0.16 0.32
13 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15
14 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15
15 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 0.03 0.09
16 1 -0.05 0.01 0.15 0.29 0.06 -0.28 0.25 0.03 -0.13
17 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09
18 1 0.04 0.01 -0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13
19 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00
20 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00
21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00
22 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00
23 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00
25 26 27
A A A
Frequencies -- 977.0383 985.0364 997.0253
Red. masses -- 1.3221 1.4571 2.0460
Frc consts -- 0.7436 0.8330 1.1983
IR Inten -- 0.0544 2.7261 0.1056
Atom AN X Y Z X Y Z X Y Z
1 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03
2 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.00
3 6 -0.06 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01
4 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03
5 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18
6 1 -0.03 -0.15 0.06 -0.03 0.00 -0.04 0.09 -0.13 0.13
7 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.01 -0.10 0.18
8 1 -0.03 0.15 0.06 0.03 0.00 0.04 -0.08 -0.14 -0.13
9 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04
10 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22
11 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04
12 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.12 0.23
13 1 0.37 0.06 -0.28 0.16 0.03 -0.07 -0.34 0.05 0.29
14 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.33 0.05 -0.28
15 6 0.02 -0.01 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07
16 1 -0.20 0.00 0.13 -0.41 -0.04 0.39 0.02 -0.11 -0.11
17 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07
18 1 -0.20 0.00 0.14 0.41 -0.04 -0.39 -0.01 -0.11 0.11
19 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01
20 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01
21 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00
22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00
23 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00
28 29 30
A A A
Frequencies -- 1059.2052 1063.7973 1069.1404
Red. masses -- 1.6377 2.0756 2.1198
Frc consts -- 1.0825 1.3839 1.4276
IR Inten -- 0.0577 1.9099 18.9909
Atom AN X Y Z X Y Z X Y Z
1 6 0.13 0.00 0.02 0.03 0.15 0.12 -0.03 0.00 -0.02
2 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00
3 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00
4 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02
5 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.13
6 1 -0.21 -0.05 -0.24 0.04 0.19 0.08 0.03 0.03 0.02
7 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.13
8 1 0.21 -0.04 0.24 0.04 -0.19 0.08 -0.03 0.04 -0.02
9 6 0.00 0.00 0.04 -0.01 0.01 -0.03 0.08 -0.03 0.08
10 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23
11 6 0.00 0.00 -0.04 -0.01 -0.01 -0.04 -0.08 -0.03 -0.08
12 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23
13 1 -0.17 -0.03 0.17 -0.31 -0.08 -0.41 0.06 0.00 -0.06
14 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06
15 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02
16 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02
17 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02
18 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02
19 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 -0.03 0.05
20 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05
21 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00
22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00
23 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00
31 32 33
A A A
Frequencies -- 1096.3387 1099.5486 1101.8170
Red. masses -- 1.1822 4.9705 1.7005
Frc consts -- 0.8372 3.5406 1.2163
IR Inten -- 3.1295 2.9362 9.4396
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 -0.01 0.10
2 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08
3 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.06 0.08 0.08
4 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10
5 1 -0.02 0.03 -0.03 0.01 0.00 0.00 0.07 -0.26 0.11
6 1 0.01 -0.11 0.05 0.00 0.10 -0.04 0.12 -0.17 0.27
7 1 -0.02 -0.03 -0.03 0.01 0.00 0.00 -0.07 -0.26 -0.11
8 1 0.01 0.11 0.05 0.00 -0.10 -0.04 -0.12 -0.17 -0.27
9 6 -0.05 0.03 -0.04 0.22 -0.01 0.19 0.04 -0.02 -0.01
10 1 0.31 0.56 0.22 0.36 0.24 0.34 -0.11 0.10 0.14
11 6 -0.05 -0.03 -0.04 0.22 0.01 0.19 -0.04 -0.02 0.01
12 1 0.32 -0.56 0.22 0.36 -0.24 0.34 0.12 0.09 -0.14
13 1 0.13 0.01 0.04 -0.15 0.00 -0.08 0.15 0.11 0.02
14 1 0.13 -0.01 0.04 -0.15 0.00 -0.08 -0.15 0.11 -0.02
15 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01
16 1 -0.01 0.00 0.01 0.01 0.03 -0.02 0.15 -0.35 0.20
17 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01
18 1 -0.01 0.01 0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20
19 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00
20 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00
21 8 -0.01 0.00 -0.01 -0.23 0.00 -0.17 0.00 0.03 0.00
22 8 0.01 -0.03 0.01 -0.06 0.12 -0.04 0.00 -0.01 0.00
23 8 0.01 0.03 0.01 -0.06 -0.12 -0.04 0.00 -0.01 0.00
34 35 36
A A A
Frequencies -- 1160.6803 1167.4672 1182.4088
Red. masses -- 1.1603 1.1564 1.2254
Frc consts -- 0.9209 0.9286 1.0094
IR Inten -- 1.3400 3.2214 0.6748
Atom AN X Y Z X Y Z X Y Z
1 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05
2 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04
3 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04
4 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05
5 1 0.09 -0.35 0.29 0.07 -0.41 0.08 -0.02 0.09 0.01
6 1 -0.09 0.38 -0.29 -0.02 0.51 -0.18 0.05 -0.10 0.12
7 1 0.09 0.35 0.29 -0.07 -0.41 -0.07 -0.02 -0.08 0.01
8 1 -0.09 -0.39 -0.29 0.01 0.51 0.17 0.05 0.10 0.12
9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00
10 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02
11 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00
12 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02
13 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38
14 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.06 0.39
15 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03
16 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22
17 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03
18 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22
19 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00
20 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00
21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01
22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00
23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
37 38 39
A A A
Frequencies -- 1198.8520 1203.0745 1208.4764
Red. masses -- 1.4674 1.5009 2.0473
Frc consts -- 1.2426 1.2799 1.7616
IR Inten -- 90.4328 0.8807 164.3287
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01
2 6 0.01 0.01 0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01
3 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 0.02 -0.01 0.01
4 6 -0.01 0.01 0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01
5 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07
6 1 0.00 0.04 -0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01
7 1 0.03 0.18 0.06 0.01 0.06 -0.04 -0.03 -0.19 -0.07
8 1 0.01 0.04 0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01
9 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02
10 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11
11 6 0.01 0.02 0.02 -0.02 0.01 0.00 0.01 0.03 0.02
12 1 0.11 -0.12 0.08 0.08 -0.01 -0.03 0.21 -0.21 0.11
13 1 -0.31 0.01 -0.47 -0.11 0.10 -0.22 0.25 -0.02 0.42
14 1 0.31 0.01 0.47 -0.11 -0.10 -0.21 -0.25 -0.01 -0.41
15 6 0.00 -0.02 -0.01 0.07 0.05 0.04 0.00 0.01 0.01
16 1 0.12 -0.28 0.10 -0.21 0.55 -0.10 -0.10 0.25 -0.09
17 6 0.00 -0.01 0.01 0.07 -0.05 0.04 0.00 0.01 -0.01
18 1 -0.11 -0.26 -0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09
19 6 -0.05 -0.06 -0.05 0.00 0.00 -0.01 -0.08 -0.10 -0.07
20 6 0.05 -0.06 0.05 0.00 0.00 0.00 0.08 -0.10 0.07
21 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00
22 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00
23 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00
40 41 42
A A A
Frequencies -- 1242.7031 1304.1188 1335.9255
Red. masses -- 1.1070 2.6285 1.3205
Frc consts -- 1.0072 2.6339 1.3886
IR Inten -- 3.1946 0.0513 0.0012
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01
2 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07
3 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07
4 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01
5 1 -0.06 0.40 -0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16
6 1 -0.07 0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 0.12
7 1 -0.06 -0.40 -0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16
8 1 -0.07 -0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12
9 6 -0.01 -0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01
10 1 0.05 0.00 -0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00
11 6 -0.01 0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01
12 1 0.05 0.00 -0.02 0.22 -0.57 0.21 0.02 -0.03 0.00
13 1 0.12 0.01 0.23 0.03 0.00 0.00 -0.20 0.02 -0.31
14 1 0.12 -0.01 0.23 -0.03 0.00 0.00 0.20 0.02 0.31
15 6 0.02 -0.01 0.02 0.00 0.01 0.00 0.03 -0.06 0.02
16 1 0.03 -0.04 0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14
17 6 0.02 0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02
18 1 0.03 0.04 0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14
19 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00
20 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00
21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00
22 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00
23 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00
43 44 45
A A A
Frequencies -- 1391.6069 1401.4088 1409.0095
Red. masses -- 8.1396 1.1169 3.5075
Frc consts -- 9.2873 1.2924 4.1028
IR Inten -- 220.7281 5.3925 1.5156
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12
2 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04
3 6 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 0.09 0.04
4 6 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12
5 1 -0.06 0.04 0.13 -0.23 0.24 0.39 0.05 -0.28 0.26
6 1 0.10 0.08 0.05 0.35 0.25 0.19 0.07 -0.19 0.18
7 1 -0.06 -0.05 0.13 0.23 0.24 -0.40 0.05 0.28 0.27
8 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 0.07 0.19 0.18
9 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00
10 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02
11 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00
12 1 -0.23 0.25 -0.20 0.00 0.01 0.00 0.01 0.01 -0.02
13 1 -0.01 0.00 -0.02 0.00 0.02 0.01 0.14 0.07 0.35
14 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.14 -0.07 0.35
15 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01
16 1 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.00
17 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01
18 1 0.00 0.00 0.02 0.03 0.06 0.02 -0.04 -0.11 0.01
19 6 0.33 0.22 0.26 0.00 0.00 0.00 0.01 0.00 0.00
20 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.01 0.00 0.00
21 8 -0.26 0.00 -0.20 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 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
46 47 48
A A A
Frequencies -- 1415.0951 1442.2427 1470.4399
Red. masses -- 1.1204 2.2865 6.0441
Frc consts -- 1.3219 2.8022 7.6997
IR Inten -- 3.2579 2.8682 95.2868
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 -0.01 -0.06
2 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 0.02 0.06 0.18
3 6 0.00 0.01 0.00 0.02 0.07 0.08 0.02 -0.06 0.18
4 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 0.01 -0.06
5 1 -0.23 0.23 0.40 0.02 0.33 -0.32 -0.02 0.11 -0.08
6 1 0.35 0.25 0.19 -0.15 0.28 -0.23 -0.04 0.19 -0.17
7 1 -0.23 -0.23 0.40 -0.02 0.33 0.32 -0.02 -0.11 -0.08
8 1 0.35 -0.25 0.19 0.15 0.28 0.23 -0.04 -0.19 -0.17
9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03
10 1 0.02 0.01 0.01 -0.02 0.00 0.01 -0.37 0.07 -0.07
11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03
12 1 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.37 -0.07 -0.07
13 1 0.00 0.01 -0.01 -0.05 0.07 -0.03 0.13 -0.01 -0.11
14 1 0.00 -0.01 -0.01 0.05 0.07 0.02 0.13 0.01 -0.11
15 6 0.01 0.01 0.01 0.03 -0.05 0.02 -0.07 0.15 -0.06
16 1 0.01 0.00 0.01 -0.11 0.23 -0.07 0.01 0.06 -0.06
17 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 -0.07 -0.15 -0.06
18 1 0.01 0.00 0.01 0.11 0.23 0.07 0.01 -0.06 -0.06
19 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03
20 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03
21 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00
22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01
23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01
49 50 51
A A A
Frequencies -- 1544.0621 1665.3723 1691.2342
Red. masses -- 4.5744 9.5832 8.3884
Frc consts -- 6.4256 15.6598 14.1364
IR Inten -- 1.8941 14.2970 17.1343
Atom AN X Y Z X Y Z X Y Z
1 6 0.03 -0.03 0.08 0.00 -0.02 -0.02 -0.03 0.01 -0.08
2 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 0.26 0.13 0.31
3 6 -0.17 0.01 -0.22 0.11 -0.12 0.17 -0.26 0.13 -0.31
4 6 0.03 0.03 0.08 0.00 0.02 -0.03 0.03 0.01 0.08
5 1 0.03 -0.12 0.13 0.01 0.08 -0.11 0.01 0.05 -0.15
6 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04
7 1 0.03 0.12 0.13 0.01 -0.08 -0.11 -0.01 0.05 0.15
8 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 0.03 0.01 0.04
9 6 0.01 0.07 0.00 0.01 -0.33 -0.03 0.01 -0.01 -0.01
10 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 0.01 0.00 0.00
11 6 0.01 -0.07 0.00 0.01 0.33 -0.03 -0.01 0.00 0.01
12 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 -0.01 0.00 0.00
13 1 0.25 0.05 0.29 0.10 -0.10 0.08 0.04 0.15 0.13
14 1 0.25 -0.05 0.29 0.10 0.10 0.08 -0.04 0.15 -0.13
15 6 0.09 0.23 0.08 -0.14 0.44 -0.12 0.25 -0.18 0.23
16 1 0.26 -0.15 0.23 0.08 0.02 0.00 -0.02 0.31 0.03
17 6 0.09 -0.23 0.08 -0.14 -0.44 -0.11 -0.25 -0.19 -0.23
18 1 0.26 0.15 0.23 0.08 -0.02 0.00 0.02 0.31 -0.03
19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00
20 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00
21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00
22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00
23 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00
52 53 54
A A A
Frequencies -- 2098.7781 2176.1666 2981.3121
Red. masses -- 13.1567 12.8712 1.0870
Frc consts -- 34.1452 35.9131 5.6923
IR Inten -- 632.3049 202.2170 0.0468
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 -0.06 0.00 0.02
2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00
3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00
4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02
5 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14
6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.39
7 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14
8 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.33 -0.18 0.38
9 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00
10 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00
11 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00
12 1 0.00 0.02 -0.03 0.02 0.07 0.04 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 -0.01 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 0.01 0.00 0.00 0.00 0.00
18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
19 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00
20 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00
21 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00
22 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00
23 8 -0.15 -0.34 -0.11 0.13 0.31 0.10 0.00 0.00 0.00
55 56 57
A A A
Frequencies -- 3003.9872 3072.2623 3073.5492
Red. masses -- 1.0939 1.0480 1.0516
Frc consts -- 5.8162 5.8279 5.8528
IR Inten -- 17.1724 11.5547 4.8907
Atom AN X Y Z X Y Z X Y Z
1 6 0.06 0.00 -0.02 -0.02 -0.02 -0.04 0.01 0.02 0.03
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 -0.01
4 6 0.06 0.00 -0.02 -0.01 0.02 -0.03 -0.02 0.03 -0.04
5 1 -0.38 -0.16 -0.13 0.58 0.21 0.15 -0.41 -0.14 -0.11
6 1 -0.34 0.19 0.39 -0.34 0.15 0.34 0.25 -0.12 -0.25
7 1 -0.38 0.16 -0.14 0.42 -0.15 0.11 0.57 -0.20 0.15
8 1 -0.35 -0.19 0.39 -0.24 -0.11 0.24 -0.35 -0.16 0.35
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 0.00 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 0.00 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 -- 3164.2813 3165.9789 3186.3853
Red. masses -- 1.0788 1.0782 1.0773
Frc consts -- 6.3641 6.3673 6.4446
IR Inten -- 49.7591 12.7108 32.3536
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 -0.01 -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 0.01 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 -0.01 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00
10 1 0.00 0.00 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 -0.01 0.00 0.01 0.01 0.00 0.00 0.00
13 1 -0.14 0.90 0.09 0.05 -0.35 -0.04 0.02 -0.10 -0.01
14 1 0.05 0.36 -0.04 0.14 0.89 -0.09 -0.02 -0.11 0.01
15 6 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.03 0.04
16 1 -0.08 -0.08 -0.10 0.05 0.05 0.06 -0.39 -0.35 -0.46
17 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.03 -0.04
18 1 0.02 -0.02 0.03 0.10 -0.09 0.12 0.39 -0.35 0.46
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 -- 3196.5652 3223.3832 3229.5005
Red. masses -- 1.0863 1.0806 1.0871
Frc consts -- 6.5397 6.6151 6.6801
IR Inten -- 59.1319 46.4060 82.8277
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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 6 0.00 -0.01 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 -0.01 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.23 0.40 -0.50 0.24 -0.43 0.54
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 0.25 0.43 0.54 0.22 0.40 0.50
13 1 -0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00
14 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00
15 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00
16 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01
17 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00
18 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01
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 -- 1479.371212048.126782671.09320
X 1.00000 -0.00001 0.00248
Y 0.00001 1.00000 -0.00003
Z -0.00248 0.00003 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.05855 0.04229 0.03243
Rotational constants (GHZ): 1.21994 0.88117 0.67566
1 imaginary frequencies ignored.
Zero-point vibrational energy 486508.4 (Joules/Mol)
116.27830 (Kcal/Mol)
Warning -- explicit consideration of 14 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 87.80 178.44 200.46 240.89 315.13
(Kelvin) 338.18 371.30 517.49 561.98 642.44
720.87 798.42 837.29 865.48 970.06
1004.37 1056.52 1110.18 1155.07 1179.56
1263.14 1283.68 1397.60 1405.74 1417.25
1434.50 1523.96 1530.57 1538.25 1577.38
1582.00 1585.27 1669.96 1679.72 1701.22
1724.88 1730.95 1738.73 1787.97 1876.33
1922.10 2002.21 2016.31 2027.25 2036.00
2075.06 2115.63 2221.56 2396.10 2433.31
3019.67 3131.01 4289.44 4322.06 4420.29
4422.15 4552.69 4555.13 4584.49 4599.14
4637.72 4646.53
Zero-point correction= 0.185301 (Hartree/Particle)
Thermal correction to Energy= 0.195300
Thermal correction to Enthalpy= 0.196244
Thermal correction to Gibbs Free Energy= 0.149543
Sum of electronic and zero-point Energies= 0.134882
Sum of electronic and thermal Energies= 0.144881
Sum of electronic and thermal Enthalpies= 0.145825
Sum of electronic and thermal Free Energies= 0.099124
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 122.552 39.237 98.289
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 41.438
Rotational 0.889 2.981 30.471
Vibrational 120.775 33.275 26.380
Vibration 1 0.597 1.973 4.424
Vibration 2 0.610 1.929 3.037
Vibration 3 0.615 1.914 2.813
Vibration 4 0.624 1.883 2.464
Vibration 5 0.647 1.812 1.967
Vibration 6 0.655 1.787 1.840
Vibration 7 0.667 1.749 1.675
Vibration 8 0.734 1.555 1.124
Vibration 9 0.758 1.490 0.998
Vibration 10 0.806 1.369 0.806
Vibration 11 0.856 1.248 0.656
Vibration 12 0.910 1.129 0.534
Vibration 13 0.939 1.070 0.482
Vibration 14 0.960 1.029 0.447
Q Log10(Q) Ln(Q)
Total Bot 0.164035D-68 -68.785063 -158.383462
Total V=0 0.280167D+17 16.447418 37.871579
Vib (Bot) 0.172470D-82 -82.763287 -190.569511
Vib (Bot) 1 0.338339D+01 0.529352 1.218877
Vib (Bot) 2 0.164617D+01 0.216475 0.498452
Vib (Bot) 3 0.145969D+01 0.164260 0.378223
Vib (Bot) 4 0.120466D+01 0.080864 0.186197
Vib (Bot) 5 0.903476D+00 -0.044083 -0.101505
Vib (Bot) 6 0.836096D+00 -0.077744 -0.179011
Vib (Bot) 7 0.753347D+00 -0.123005 -0.283229
Vib (Bot) 8 0.509711D+00 -0.292676 -0.673911
Vib (Bot) 9 0.459438D+00 -0.337773 -0.777751
Vib (Bot) 10 0.385140D+00 -0.414382 -0.954149
Vib (Bot) 11 0.327731D+00 -0.484483 -1.115562
Vib (Bot) 12 0.281458D+00 -0.550586 -1.267772
Vib (Bot) 13 0.261339D+00 -0.582795 -1.341936
Vib (Bot) 14 0.247837D+00 -0.605835 -1.394986
Vib (V=0) 0.294574D+03 2.469194 5.685529
Vib (V=0) 1 0.392013D+01 0.593301 1.366125
Vib (V=0) 2 0.222043D+01 0.346437 0.797701
Vib (V=0) 3 0.204295D+01 0.310258 0.714394
Vib (V=0) 4 0.180430D+01 0.256309 0.590174
Vib (V=0) 5 0.153260D+01 0.185430 0.426968
Vib (V=0) 6 0.147420D+01 0.168555 0.388112
Vib (V=0) 7 0.140417D+01 0.147421 0.339450
Vib (V=0) 8 0.121401D+01 0.084221 0.193926
Vib (V=0) 9 0.117903D+01 0.071525 0.164693
Vib (V=0) 10 0.113114D+01 0.053515 0.123222
Vib (V=0) 11 0.109784D+01 0.040537 0.093341
Vib (V=0) 12 0.107378D+01 0.030914 0.071181
Vib (V=0) 13 0.106418D+01 0.027015 0.062204
Vib (V=0) 14 0.105805D+01 0.024507 0.056430
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.933933D+08 7.970316 18.352330
Rotational 0.101838D+07 6.007908 13.833719
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000009337 -0.000099613 -0.000084877
2 6 -0.000003219 -0.000048025 -0.000085440
3 6 -0.000070411 -0.000009641 -0.000067534
4 6 -0.000044908 0.000075127 -0.000175910
5 1 -0.000010823 0.000062517 0.000054367
6 1 0.000021745 0.000008375 0.000008946
7 1 0.000042747 -0.000053190 0.000101714
8 1 0.000010268 -0.000029594 -0.000005368
9 6 -0.000013104 0.000074045 0.000037569
10 1 -0.000004428 -0.000077360 0.000056847
11 6 -0.000075744 -0.000077796 0.000015884
12 1 0.000043844 0.000106276 0.000089085
13 1 -0.000023223 0.000120865 0.000047005
14 1 -0.000004389 0.000002977 0.000042377
15 6 0.000159904 0.000019486 -0.000013002
16 1 -0.000056391 0.000048625 0.000054822
17 6 0.000097731 -0.000061708 -0.000053482
18 1 -0.000059489 -0.000050978 0.000050273
19 6 -0.000055892 0.000054932 -0.000038672
20 6 -0.000075342 -0.000007143 -0.000063482
21 8 -0.000006867 -0.000033312 0.000012252
22 8 0.000058719 -0.000095440 0.000012220
23 8 0.000059934 0.000070574 0.000004405
-------------------------------------------------------------------
Cartesian Forces: Max 0.000175910 RMS 0.000062193
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000129004 RMS 0.000021410
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 --- -0.03624 0.00050 0.00165 0.00278 0.00356
Eigenvalues --- 0.00392 0.00424 0.00700 0.00775 0.00784
Eigenvalues --- 0.00866 0.00910 0.01025 0.01218 0.01312
Eigenvalues --- 0.01372 0.01563 0.01608 0.01808 0.01809
Eigenvalues --- 0.01961 0.02347 0.02682 0.02983 0.03106
Eigenvalues --- 0.03695 0.03805 0.03860 0.04121 0.04300
Eigenvalues --- 0.04366 0.05232 0.05590 0.06148 0.07667
Eigenvalues --- 0.08187 0.09772 0.09852 0.10763 0.14962
Eigenvalues --- 0.17924 0.19870 0.21876 0.24342 0.25229
Eigenvalues --- 0.26139 0.27549 0.27797 0.29014 0.29210
Eigenvalues --- 0.32172 0.32393 0.33676 0.33957 0.34298
Eigenvalues --- 0.36127 0.36449 0.40714 0.44652 0.48287
Eigenvalues --- 0.62645 0.94795 0.95498
Eigenvectors required to have negative eigenvalues:
R5 R10 R24 R29 R11
1 0.36211 0.36211 0.21768 0.21764 0.16218
R6 R30 R25 D84 D96
1 0.16213 0.13652 0.13649 0.13090 -0.13086
Angle between quadratic step and forces= 71.25 degrees.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00054648 RMS(Int)= 0.00000042
Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000021
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.81525 -0.00003 0.00000 -0.00001 -0.00001 2.81524
R2 2.87657 -0.00003 0.00000 -0.00026 -0.00026 2.87632
R3 2.12401 0.00003 0.00000 0.00008 0.00008 2.12409
R4 2.12806 -0.00001 0.00000 0.00009 0.00009 2.12815
R5 4.10091 -0.00003 0.00000 0.00055 0.00055 4.10145
R6 4.58062 -0.00003 0.00000 -0.00094 -0.00094 4.57969
R7 2.08296 0.00001 0.00000 -0.00001 -0.00001 2.08295
R8 2.63527 -0.00004 0.00000 -0.00028 -0.00028 2.63499
R9 2.81542 -0.00007 0.00000 -0.00018 -0.00018 2.81524
R10 4.10087 0.00000 0.00000 0.00058 0.00058 4.10146
R11 4.58055 -0.00003 0.00000 -0.00086 -0.00086 4.57969
R12 2.08329 -0.00009 0.00000 -0.00035 -0.00035 2.08295
R13 2.63539 -0.00009 0.00000 -0.00040 -0.00040 2.63499
R14 2.12384 0.00007 0.00000 0.00024 0.00024 2.12409
R15 2.12801 0.00000 0.00000 0.00013 0.00013 2.12815
R16 4.56521 -0.00001 0.00000 0.00082 0.00082 4.56603
R17 5.21295 0.00000 0.00000 -0.00099 -0.00099 5.21196
R18 5.08490 0.00003 0.00000 0.00418 0.00418 5.08908
R19 4.56459 -0.00002 0.00000 0.00144 0.00144 4.56603
R20 5.20892 0.00000 0.00000 0.00303 0.00303 5.21195
R21 5.08756 0.00002 0.00000 0.00153 0.00153 5.08908
R22 2.06490 -0.00005 0.00000 -0.00022 -0.00022 2.06467
R23 2.66490 -0.00002 0.00000 -0.00018 -0.00018 2.66472
R24 4.83650 -0.00001 0.00000 0.00154 0.00154 4.83805
R25 4.97906 -0.00001 0.00000 0.00053 0.00053 4.97959
R26 2.81241 -0.00003 0.00000 -0.00014 -0.00014 2.81227
R27 4.99767 -0.00001 0.00000 -0.00162 -0.00162 4.99605
R28 2.06504 -0.00010 0.00000 -0.00037 -0.00037 2.06467
R29 4.83675 -0.00003 0.00000 0.00129 0.00129 4.83805
R30 4.97902 -0.00002 0.00000 0.00057 0.00057 4.97959
R31 2.81232 -0.00001 0.00000 -0.00004 -0.00004 2.81227
R32 4.99647 -0.00002 0.00000 -0.00042 -0.00042 4.99605
R33 2.07780 -0.00003 0.00000 -0.00007 -0.00007 2.07773
R34 2.63948 -0.00013 0.00000 0.00002 0.00002 2.63950
R35 2.07780 -0.00003 0.00000 -0.00007 -0.00007 2.07773
R36 2.66383 0.00001 0.00000 -0.00001 -0.00001 2.66382
R37 2.30639 0.00009 0.00000 0.00008 0.00008 2.30648
R38 2.66365 0.00005 0.00000 0.00017 0.00017 2.66382
R39 2.30643 0.00007 0.00000 0.00005 0.00005 2.30648
A1 1.98112 -0.00001 0.00000 0.00013 0.00013 1.98125
A2 1.92401 0.00000 0.00000 0.00015 0.00015 1.92416
A3 1.87314 0.00000 0.00000 -0.00015 -0.00015 1.87300
A4 1.91970 0.00003 0.00000 0.00061 0.00061 1.92031
A5 1.90526 0.00000 0.00000 -0.00012 -0.00012 1.90514
A6 1.85574 -0.00002 0.00000 -0.00071 -0.00071 1.85503
A7 1.74250 0.00000 0.00000 -0.00066 -0.00066 1.74184
A8 2.20286 -0.00001 0.00000 -0.00053 -0.00053 2.20233
A9 2.02244 -0.00002 0.00000 -0.00035 -0.00035 2.02209
A10 2.08901 -0.00002 0.00000 0.00005 0.00005 2.08907
A11 1.41600 0.00002 0.00000 0.00099 0.00099 1.41699
A12 2.10253 0.00003 0.00000 0.00028 0.00028 2.10281
A13 1.74258 -0.00001 0.00000 -0.00074 -0.00074 1.74184
A14 2.20308 -0.00003 0.00000 -0.00075 -0.00075 2.20233
A15 2.02235 -0.00003 0.00000 -0.00026 -0.00026 2.02209
A16 2.08903 0.00000 0.00000 0.00003 0.00003 2.08907
A17 1.41642 0.00003 0.00000 0.00057 0.00057 1.41699
A18 2.10256 0.00002 0.00000 0.00025 0.00025 2.10281
A19 1.98113 0.00000 0.00000 0.00013 0.00013 1.98125
A20 1.91996 0.00000 0.00000 0.00035 0.00035 1.92031
A21 1.90510 0.00001 0.00000 0.00004 0.00004 1.90514
A22 1.92352 0.00002 0.00000 0.00064 0.00064 1.92416
A23 1.87347 -0.00001 0.00000 -0.00047 -0.00047 1.87300
A24 1.85581 -0.00002 0.00000 -0.00078 -0.00077 1.85503
A25 1.86441 -0.00002 0.00000 -0.00003 -0.00003 1.86438
A26 1.95542 -0.00002 0.00000 -0.00001 -0.00001 1.95541
A27 2.19557 0.00000 0.00000 -0.00023 -0.00023 2.19533
A28 0.84443 0.00002 0.00000 -0.00024 -0.00024 0.84420
A29 1.86536 -0.00003 0.00000 -0.00098 -0.00098 1.86438
A30 1.95682 -0.00003 0.00000 -0.00141 -0.00141 1.95541
A31 2.19594 -0.00001 0.00000 -0.00061 -0.00061 2.19533
A32 0.84458 0.00002 0.00000 -0.00039 -0.00039 0.84420
A33 1.87534 -0.00001 0.00000 -0.00018 -0.00018 1.87516
A34 1.73761 0.00001 0.00000 0.00054 0.00054 1.73816
A35 2.19905 -0.00003 0.00000 -0.00028 -0.00028 2.19878
A36 1.30343 0.00002 0.00000 -0.00012 -0.00012 1.30331
A37 2.10112 0.00001 0.00000 0.00043 0.00043 2.10155
A38 2.31645 -0.00001 0.00000 -0.00037 -0.00037 2.31608
A39 1.56823 -0.00002 0.00000 0.00003 0.00003 1.56826
A40 1.86717 0.00002 0.00000 0.00010 0.00010 1.86726
A41 0.86246 0.00000 0.00000 -0.00017 -0.00017 0.86229
A42 1.56405 0.00000 0.00000 0.00022 0.00022 1.56427
A43 2.28546 0.00000 0.00000 0.00047 0.00047 2.28593
A44 1.87494 -0.00001 0.00000 0.00023 0.00023 1.87516
A45 1.73756 0.00001 0.00000 0.00060 0.00060 1.73816
A46 2.19905 -0.00002 0.00000 -0.00027 -0.00027 2.19878
A47 2.31609 -0.00003 0.00000 -0.00001 -0.00001 2.31608
A48 1.56826 -0.00001 0.00000 0.00001 0.00001 1.56826
A49 1.86719 0.00002 0.00000 0.00007 0.00007 1.86726
A50 1.30373 0.00003 0.00000 -0.00042 -0.00042 1.30332
A51 2.10138 0.00000 0.00000 0.00018 0.00018 2.10155
A52 0.86254 -0.00002 0.00000 -0.00025 -0.00025 0.86229
A53 1.56365 0.00001 0.00000 0.00062 0.00062 1.56427
A54 2.28553 -0.00001 0.00000 0.00040 0.00040 2.28593
A55 2.10727 0.00001 0.00000 0.00053 0.00053 2.10780
A56 2.06135 0.00002 0.00000 0.00017 0.00017 2.06152
A57 2.01885 0.00002 0.00000 0.00185 0.00185 2.02070
A58 1.57335 0.00001 0.00000 -0.00002 -0.00002 1.57333
A59 1.60220 0.00004 0.00000 0.00193 0.00193 1.60413
A60 1.81864 -0.00001 0.00000 0.00001 0.00001 1.81865
A61 2.10168 -0.00003 0.00000 -0.00040 -0.00040 2.10129
A62 2.06141 0.00001 0.00000 0.00011 0.00011 2.06152
A63 2.10724 0.00001 0.00000 0.00056 0.00056 2.10780
A64 1.57335 0.00001 0.00000 -0.00002 -0.00002 1.57333
A65 2.01900 0.00002 0.00000 0.00169 0.00169 2.02070
A66 1.81886 0.00000 0.00000 -0.00021 -0.00021 1.81865
A67 1.60245 0.00003 0.00000 0.00168 0.00168 1.60413
A68 2.10168 -0.00002 0.00000 -0.00040 -0.00040 2.10129
A69 1.61202 0.00000 0.00000 -0.00024 -0.00024 1.61178
A70 1.90340 -0.00002 0.00000 -0.00011 -0.00011 1.90330
A71 2.35348 0.00002 0.00000 0.00009 0.00009 2.35357
A72 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631
A73 1.61238 0.00000 0.00000 -0.00060 -0.00060 1.61178
A74 1.90343 -0.00002 0.00000 -0.00013 -0.00013 1.90330
A75 2.35336 0.00002 0.00000 0.00022 0.00022 2.35357
A76 2.02640 0.00000 0.00000 -0.00009 -0.00009 2.02631
A77 0.85677 0.00001 0.00000 0.00020 0.00020 0.85697
A78 1.76105 0.00000 0.00000 -0.00018 -0.00018 1.76086
A79 1.76019 0.00001 0.00000 0.00067 0.00067 1.76086
A80 1.88345 0.00000 0.00000 0.00006 0.00006 1.88351
D1 -1.15112 -0.00002 0.00000 -0.00068 -0.00068 -1.15180
D2 -1.24167 -0.00001 0.00000 -0.00015 -0.00015 -1.24182
D3 -2.95577 -0.00002 0.00000 -0.00091 -0.00091 -2.95669
D4 0.57479 -0.00001 0.00000 -0.00095 -0.00095 0.57385
D5 1.01131 0.00001 0.00000 0.00034 0.00034 1.01165
D6 0.92076 0.00002 0.00000 0.00087 0.00087 0.92163
D7 -0.79335 0.00001 0.00000 0.00011 0.00011 -0.79324
D8 2.73722 0.00002 0.00000 0.00007 0.00007 2.73730
D9 3.02530 -0.00001 0.00000 -0.00051 -0.00051 3.02479
D10 2.93475 0.00000 0.00000 0.00002 0.00002 2.93477
D11 1.22065 -0.00001 0.00000 -0.00074 -0.00074 1.21991
D12 -1.53197 0.00000 0.00000 -0.00077 -0.00077 -1.53274
D13 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00000
D14 2.16383 0.00003 0.00000 0.00171 0.00171 2.16554
D15 -2.08937 0.00001 0.00000 0.00099 0.00099 -2.08838
D16 -2.16527 -0.00002 0.00000 -0.00027 -0.00027 -2.16554
D17 -0.00094 0.00001 0.00000 0.00094 0.00094 0.00000
D18 2.02904 -0.00001 0.00000 0.00023 0.00023 2.02927
D19 2.08806 -0.00001 0.00000 0.00032 0.00032 2.08838
D20 -2.03079 0.00002 0.00000 0.00152 0.00152 -2.02927
D21 -0.00081 0.00000 0.00000 0.00081 0.00081 0.00000
D22 -0.74027 -0.00001 0.00000 -0.00046 -0.00046 -0.74073
D23 -1.30151 -0.00001 0.00000 -0.00060 -0.00060 -1.30211
D24 -0.36360 -0.00001 0.00000 -0.00089 -0.00089 -0.36449
D25 1.45729 0.00000 0.00000 0.00026 0.00026 1.45755
D26 0.89604 -0.00001 0.00000 0.00012 0.00012 0.89616
D27 1.83396 0.00000 0.00000 -0.00017 -0.00017 1.83378
D28 -2.76519 0.00000 0.00000 0.00003 0.00003 -2.76516
D29 2.95675 -0.00001 0.00000 -0.00011 -0.00011 2.95664
D30 -2.38852 0.00000 0.00000 -0.00040 -0.00040 -2.38893
D31 1.07191 0.00001 0.00000 -0.00029 -0.00029 1.07162
D32 -0.87078 -0.00001 0.00000 -0.00056 -0.00056 -0.87133
D33 -0.60028 0.00000 0.00000 0.00060 0.00060 -0.59968
D34 2.71224 -0.00002 0.00000 -0.00119 -0.00119 2.71104
D35 2.94834 0.00002 0.00000 0.00071 0.00071 2.94904
D36 -0.02234 0.00000 0.00000 -0.00108 -0.00108 -0.02342
D37 1.15186 0.00001 0.00000 -0.00006 -0.00006 1.15180
D38 -1.01054 -0.00001 0.00000 -0.00111 -0.00111 -1.01165
D39 -3.02453 0.00001 0.00000 -0.00026 -0.00026 -3.02479
D40 1.24186 0.00001 0.00000 -0.00004 -0.00004 1.24182
D41 -0.92054 -0.00001 0.00000 -0.00109 -0.00109 -0.92163
D42 -2.93453 0.00001 0.00000 -0.00024 -0.00024 -2.93477
D43 2.95660 0.00001 0.00000 0.00009 0.00009 2.95669
D44 0.79420 -0.00001 0.00000 -0.00096 -0.00096 0.79324
D45 -1.21980 0.00001 0.00000 -0.00011 -0.00011 -1.21991
D46 -0.57407 0.00000 0.00000 0.00022 0.00022 -0.57385
D47 -2.73646 -0.00001 0.00000 -0.00083 -0.00083 -2.73730
D48 1.53273 0.00000 0.00000 0.00002 0.00002 1.53274
D49 -1.07100 -0.00002 0.00000 -0.00062 -0.00062 -1.07162
D50 0.87157 0.00000 0.00000 -0.00023 -0.00023 0.87134
D51 -2.71237 0.00002 0.00000 0.00133 0.00133 -2.71104
D52 0.60029 0.00000 0.00000 -0.00061 -0.00061 0.59968
D53 0.02207 0.00000 0.00000 0.00135 0.00135 0.02342
D54 -2.94845 -0.00002 0.00000 -0.00059 -0.00059 -2.94904
D55 -1.45811 0.00000 0.00000 0.00057 0.00057 -1.45755
D56 -0.89620 -0.00001 0.00000 0.00004 0.00004 -0.89616
D57 -1.83513 -0.00001 0.00000 0.00134 0.00134 -1.83379
D58 0.73929 0.00001 0.00000 0.00144 0.00144 0.74073
D59 1.30120 0.00001 0.00000 0.00091 0.00091 1.30211
D60 0.36227 0.00000 0.00000 0.00222 0.00222 0.36449
D61 2.76438 0.00000 0.00000 0.00078 0.00078 2.76516
D62 -2.95689 -0.00001 0.00000 0.00025 0.00025 -2.95664
D63 2.38737 -0.00001 0.00000 0.00155 0.00155 2.38892
D64 0.07021 0.00000 0.00000 -0.00015 -0.00015 0.07006
D65 -0.93855 0.00000 0.00000 0.00010 0.00010 -0.93845
D66 -0.32434 0.00001 0.00000 -0.00016 -0.00016 -0.32450
D67 -3.01508 -0.00001 0.00000 0.00039 0.00039 -3.01469
D68 -2.40087 -0.00001 0.00000 0.00013 0.00013 -2.40074
D69 -0.06905 0.00000 0.00000 -0.00101 -0.00101 -0.07006
D70 0.93862 0.00000 0.00000 -0.00017 -0.00017 0.93845
D71 0.32506 0.00000 0.00000 -0.00056 -0.00056 0.32450
D72 3.01455 0.00001 0.00000 0.00014 0.00014 3.01469
D73 2.40099 0.00001 0.00000 -0.00025 -0.00025 2.40074
D74 0.52592 -0.00001 0.00000 -0.00021 -0.00021 0.52572
D75 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000
D76 1.79243 0.00000 0.00000 -0.00027 -0.00027 1.79216
D77 -0.00689 0.00000 0.00000 0.00073 0.00073 -0.00616
D78 0.47194 -0.00002 0.00000 0.00021 0.00021 0.47214
D79 -1.85281 -0.00001 0.00000 -0.00025 -0.00025 -1.85306
D80 -1.79394 0.00002 0.00000 0.00178 0.00178 -1.79216
D81 -0.00096 0.00001 0.00000 0.00096 0.00096 0.00000
D82 -1.80028 0.00001 0.00000 0.00196 0.00196 -1.79832
D83 -1.32145 0.00000 0.00000 0.00144 0.00144 -1.32001
D84 2.63699 0.00000 0.00000 0.00098 0.00098 2.63797
D85 0.00523 0.00001 0.00000 0.00092 0.00092 0.00616
D86 1.79821 0.00000 0.00000 0.00010 0.00010 1.79831
D87 -0.00111 0.00000 0.00000 0.00111 0.00111 0.00000
D88 0.47772 -0.00001 0.00000 0.00058 0.00058 0.47830
D89 -1.84703 -0.00001 0.00000 0.00013 0.00013 -1.84690
D90 -0.47273 0.00002 0.00000 0.00058 0.00058 -0.47215
D91 1.32025 0.00001 0.00000 -0.00024 -0.00024 1.32001
D92 -0.47907 0.00001 0.00000 0.00076 0.00076 -0.47831
D93 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000
D94 -2.32498 0.00000 0.00000 -0.00022 -0.00022 -2.32520
D95 1.85193 0.00002 0.00000 0.00113 0.00113 1.85305
D96 -2.63828 0.00001 0.00000 0.00031 0.00031 -2.63797
D97 1.84558 0.00001 0.00000 0.00131 0.00131 1.84690
D98 2.32441 -0.00001 0.00000 0.00079 0.00079 2.32520
D99 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000
D100 0.00045 0.00001 0.00000 -0.00045 -0.00045 0.00000
D101 -2.16838 0.00002 0.00000 -0.00054 -0.00054 -2.16892
D102 -2.68003 0.00000 0.00000 0.00013 0.00013 -2.67990
D103 1.43433 0.00001 0.00000 0.00003 0.00003 1.43436
D104 -1.96494 0.00000 0.00000 -0.00078 -0.00078 -1.96572
D105 2.14942 0.00001 0.00000 -0.00087 -0.00087 2.14854
D106 0.38790 0.00000 0.00000 0.00034 0.00034 0.38824
D107 1.93992 0.00000 0.00000 -0.00068 -0.00068 1.93924
D108 -1.20385 -0.00001 0.00000 -0.00142 -0.00142 -1.20527
D109 2.05068 0.00002 0.00000 -0.00008 -0.00008 2.05060
D110 -2.68049 0.00001 0.00000 -0.00110 -0.00110 -2.68159
D111 0.45893 0.00001 0.00000 -0.00184 -0.00184 0.45709
D112 -1.56121 0.00001 0.00000 0.00029 0.00029 -1.56093
D113 -0.00920 0.00000 0.00000 -0.00073 -0.00073 -0.00992
D114 3.13022 0.00000 0.00000 -0.00147 -0.00147 3.12875
D115 0.79531 0.00000 0.00000 0.00000 0.00000 0.79531
D116 2.34733 -0.00001 0.00000 -0.00101 -0.00101 2.34632
D117 -0.79644 -0.00001 0.00000 -0.00175 -0.00175 -0.79820
D118 0.27406 0.00000 0.00000 0.00069 0.00069 0.27474
D119 1.82608 -0.00001 0.00000 -0.00033 -0.00033 1.82575
D120 -1.31770 -0.00001 0.00000 -0.00107 -0.00107 -1.31877
D121 -0.52578 0.00002 0.00000 0.00007 0.00007 -0.52572
D122 2.16923 -0.00001 0.00000 -0.00031 -0.00031 2.16892
D123 0.00045 0.00001 0.00000 -0.00045 -0.00045 0.00000
D124 -1.43445 -0.00002 0.00000 0.00008 0.00008 -1.43436
D125 2.67996 0.00000 0.00000 -0.00006 -0.00006 2.67990
D126 -2.14848 0.00000 0.00000 -0.00006 -0.00006 -2.14854
D127 1.96592 0.00002 0.00000 -0.00020 -0.00020 1.96572
D128 -0.38863 0.00001 0.00000 0.00039 0.00039 -0.38824
D129 -1.93890 0.00000 0.00000 -0.00034 -0.00034 -1.93924
D130 1.20498 0.00000 0.00000 0.00029 0.00029 1.20527
D131 1.56003 0.00001 0.00000 0.00089 0.00089 1.56092
D132 0.00976 0.00000 0.00000 0.00017 0.00017 0.00992
D133 -3.12955 0.00000 0.00000 0.00080 0.00080 -3.12875
D134 -2.05137 -0.00001 0.00000 0.00077 0.00077 -2.05060
D135 2.68155 -0.00001 0.00000 0.00004 0.00004 2.68159
D136 -0.45775 -0.00001 0.00000 0.00067 0.00067 -0.45709
D137 -0.79594 0.00003 0.00000 0.00062 0.00062 -0.79531
D138 -2.34621 0.00002 0.00000 -0.00010 -0.00010 -2.34631
D139 0.79767 0.00002 0.00000 0.00053 0.00053 0.79820
D140 -0.27534 0.00000 0.00000 0.00059 0.00059 -0.27475
D141 -1.82561 0.00000 0.00000 -0.00013 -0.00013 -1.82575
D142 1.31827 0.00000 0.00000 0.00050 0.00050 1.31877
D143 -0.00021 0.00001 0.00000 0.00021 0.00021 0.00000
D144 0.87199 0.00000 0.00000 0.00019 0.00019 0.87218
D145 1.21257 0.00000 0.00000 0.00033 0.00033 1.21290
D146 2.97103 0.00003 0.00000 0.00209 0.00209 2.97312
D147 -0.87244 0.00000 0.00000 0.00026 0.00026 -0.87218
D148 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000
D149 0.34034 -0.00001 0.00000 0.00038 0.00038 0.34072
D150 2.09880 0.00002 0.00000 0.00214 0.00214 2.10094
D151 -1.21329 0.00001 0.00000 0.00039 0.00039 -1.21290
D152 -0.34109 0.00000 0.00000 0.00036 0.00036 -0.34072
D153 -0.00051 0.00000 0.00000 0.00050 0.00050 0.00000
D154 1.75795 0.00003 0.00000 0.00227 0.00227 1.76022
D155 -2.97130 -0.00002 0.00000 -0.00182 -0.00182 -2.97312
D156 -2.09910 -0.00003 0.00000 -0.00184 -0.00184 -2.10094
D157 -1.75852 -0.00003 0.00000 -0.00170 -0.00170 -1.76022
D158 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000
D159 1.08261 -0.00001 0.00000 -0.00001 -0.00001 1.08260
D160 -0.01551 0.00000 0.00000 -0.00062 -0.00062 -0.01613
D161 -2.06079 -0.00001 0.00000 -0.00051 -0.00051 -2.06130
D162 3.12428 0.00000 0.00000 -0.00112 -0.00112 3.12316
D163 -1.08371 0.00001 0.00000 0.00111 0.00111 -1.08260
D164 0.01530 0.00000 0.00000 0.00083 0.00083 0.01613
D165 2.05960 0.00001 0.00000 0.00170 0.00170 2.06130
D166 -3.12457 0.00000 0.00000 0.00142 0.00142 -3.12316
Item Value Threshold Converged?
Maximum Force 0.000129 0.000450 YES
RMS Force 0.000021 0.000300 YES
Maximum Displacement 0.003392 0.001800 NO
RMS Displacement 0.000546 0.001200 YES
Predicted change in Energy=-7.936104D-07
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LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 4.6 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 15:21:09 2013.