Morphy

Entering Gaussian System, Link 0=g09
Initial command:
/opt/g09/l1.exe "/scratch/kralikf/Gau-73976.inp" -scrdir="/scratch/kralikf/"
Entering Link 1 = /opt/g09/l1.exe PID= 73977.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,

Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on

the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,

including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be

used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government

contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is

subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:

Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
7-Jun-2017
******************************************
%ch=heroin59.chk
%mem=8GB
%nproc=12
Will use up to 12 processors via shared memory.
----------------------------------------------------------
# opt cam-b3lyp/aug-cc-pvdz scrf=(cpcm,solvent=chloroform)
----------------------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-40/1,2,3;
4//1;
5/5=2,38=5,53=7/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=16,7=10,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-40/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5,53=7/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 B1
C 1 B2 2 A1
C 3 B3 1 A2 2 D1 0
C 2 B4 1 A3 3 D2 0
C 5 B5 2 A4 1 D3 0
C 6 B6 5 A5 2 D4 0
C 7 B7 6 A6 5 D5 0
C 8 B8 7 A7 6 D6 0
C 5 B9 2 A8 1 D7 0
C 7 B10 6 A9 5 D8 0
C 11 B11 7 A10 6 D9 0
C 12 B12 11 A11 7 D10 0
C 13 B13 12 A12 11 D11 0
O 4 B14 3 A13 1 D12 0
C 7 B15 6 A14 5 D13 0
C 16 B16 7 A15 6 D14 0
N 17 B17 16 A16 7 D15 0
C 18 B18 17 A17 16 D16 0
H 19 B19 18 A18 17 D17 0
H 19 B20 18 A19 17 D18 0
H 19 B21 18 A20 17 D19 0
H 1 B22 2 A21 5 D20 0
H 2 B23 1 A22 3 D21 0
H 17 B24 16 A23 7 D22 0
H 17 B25 16 A24 7 D23 0
H 16 B26 7 A25 6 D24 0
H 16 B27 7 A26 6 D25 0
H 9 B28 8 A27 7 D26 0
H 8 B29 7 A28 6 D27 0
H 14 B30 13 A29 12 D28 0
H 13 B31 12 A30 11 D29 0
H 12 B32 11 A31 7 D30 0
H 11 B33 7 A32 6 D31 0
O 12 B34 11 A33 7 D32 0
H 10 B35 5 A34 2 D33 0
C 35 B36 12 A35 11 D34 0
C 37 B37 35 A36 12 D35 0
H 10 B38 5 A37 2 D36 0
O 37 B39 35 A38 12 D37 0
H 38 B40 37 A39 35 D38 0
H 38 B41 37 A40 35 D39 0
O 3 B42 1 A41 2 D40 0
C 43 B43 3 A42 1 D41 0
H 38 B44 37 A43 35 D42 0
C 44 B45 43 A44 3 D43 0
O 44 B46 43 A45 3 D44 0
H 46 B47 44 A46 43 D45 0
H 46 B48 44 A47 43 D46 0
H 46 B49 44 A48 43 D47 0
Variables:
B1 1.39929
B2 1.40068
B3 1.38939
B4 1.4088
B5 1.38554
B6 1.50882
B7 1.55216
B8 1.55328
B9 1.51663
B10 1.55993
B11 1.54384
B12 1.51067
B13 1.33891
B14 1.36598
B15 1.5464
B16 1.53182
B17 1.46595
B18 1.458
B19 1.0955
B20 1.10638
B21 1.09589
B22 1.08642
B23 1.08734
B24 1.09624
B25 1.10696
B26 1.09832
B27 1.09694
B28 1.09656
B29 1.10032
B30 1.08886
B31 1.08725
B32 1.09712
B33 1.09197
B34 1.44531
B35 1.0986
B36 1.35431
B37 1.50671
B38 1.09721
B39 1.21771
B40 1.09077
B41 1.09493
B42 1.39913
B43 1.36898
B44 1.0954
B45 1.50452
B46 1.21204
B47 1.0942
B48 1.09603
B49 1.0907
A1 121.11102
A2 118.08765
A3 120.51154
A4 116.85704
A5 126.94982
A6 106.27634
A7 106.5947
A8 124.36447
A9 100.47553
A10 111.84095
A11 114.08472
A12 119.77621
A13 127.01893
A14 112.91401
A15 112.17417
A16 111.30908
A17 112.06174
A18 109.70479
A19 113.99935
A20 109.15847
A21 120.45845
A22 119.2602
A23 109.31247
A24 109.92106
A25 108.12745
A26 110.09312
A27 107.99434
A28 109.23984
A29 120.73913
A30 117.77633
A31 106.35684
A32 112.46034
A33 108.38444
A34 107.72331
A35 117.95995
A36 110.99547
A37 111.06075
A38 123.62001
A39 109.73413
A40 110.13682
A41 119.60459
A42 118.57016
A43 109.86723
A44 110.59882
A45 123.22415
A46 110.56973
A47 109.3706
A48 109.67891
D1 2.2702
D2 -2.8752
D3 -2.35638
D4 177.56198
D5 -35.7424
D6 60.37927
D7 169.70121
D8 -157.64935
D9 106.04475
D10 -34.32554
D11 43.07633
D12 -171.63851
D13 83.31769
D14 -63.79285
D15 -49.74769
D16 -173.57424
D17 178.87813
D18 -59.66823
D19 60.49914
D20 -179.68262
D21 175.34242
D22 -168.96584
D23 74.50662
D24 175.47294
D25 58.27871
D26 179.59486
D27 174.30892
D28 176.79546
D29 -140.76503
D30 85.51497
D31 -130.93635
D32 -159.25405
D33 -52.49633
D34 -141.29523
D35 179.78847
D36 62.21143
D37 -0.31195
D38 -178.05076
D39 -56.91353
D40 -171.10172
D41 -114.93463
D42 61.28039
D43 -176.29284
D44 3.38733
D45 -49.49438
D46 68.77847
D47 -171.25323
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3993 estimate D2E/DX2 !
! R2 R(1,3) 1.4007 estimate D2E/DX2 !
! R3 R(1,23) 1.0864 estimate D2E/DX2 !
! R4 R(2,5) 1.4088 estimate D2E/DX2 !
! R5 R(2,24) 1.0873 estimate D2E/DX2 !
! R6 R(3,4) 1.3894 estimate D2E/DX2 !
! R7 R(3,43) 1.3991 estimate D2E/DX2 !
! R8 R(4,6) 1.3869 estimate D2E/DX2 !
! R9 R(4,15) 1.366 estimate D2E/DX2 !
! R10 R(5,6) 1.3855 estimate D2E/DX2 !
! R11 R(5,10) 1.5166 estimate D2E/DX2 !
! R12 R(6,7) 1.5088 estimate D2E/DX2 !
! R13 R(7,8) 1.5522 estimate D2E/DX2 !
! R14 R(7,11) 1.5599 estimate D2E/DX2 !
! R15 R(7,16) 1.5464 estimate D2E/DX2 !
! R16 R(8,9) 1.5533 estimate D2E/DX2 !
! R17 R(8,14) 1.5105 estimate D2E/DX2 !
! R18 R(8,30) 1.1003 estimate D2E/DX2 !
! R19 R(9,10) 1.566 estimate D2E/DX2 !
! R20 R(9,18) 1.4779 estimate D2E/DX2 !
! R21 R(9,29) 1.0966 estimate D2E/DX2 !
! R22 R(10,36) 1.0986 estimate D2E/DX2 !
! R23 R(10,39) 1.0972 estimate D2E/DX2 !
! R24 R(11,12) 1.5438 estimate D2E/DX2 !
! R25 R(11,15) 1.4685 estimate D2E/DX2 !
! R26 R(11,34) 1.092 estimate D2E/DX2 !
! R27 R(12,13) 1.5107 estimate D2E/DX2 !
! R28 R(12,33) 1.0971 estimate D2E/DX2 !
! R29 R(12,35) 1.4453 estimate D2E/DX2 !
! R30 R(13,14) 1.3389 estimate D2E/DX2 !
! R31 R(13,32) 1.0873 estimate D2E/DX2 !
! R32 R(14,31) 1.0889 estimate D2E/DX2 !
! R33 R(16,17) 1.5318 estimate D2E/DX2 !
! R34 R(16,27) 1.0983 estimate D2E/DX2 !
! R35 R(16,28) 1.0969 estimate D2E/DX2 !
! R36 R(17,18) 1.4659 estimate D2E/DX2 !
! R37 R(17,25) 1.0962 estimate D2E/DX2 !
! R38 R(17,26) 1.107 estimate D2E/DX2 !
! R39 R(18,19) 1.458 estimate D2E/DX2 !
! R40 R(19,20) 1.0955 estimate D2E/DX2 !
! R41 R(19,21) 1.1064 estimate D2E/DX2 !
! R42 R(19,22) 1.0959 estimate D2E/DX2 !
! R43 R(35,37) 1.3543 estimate D2E/DX2 !
! R44 R(37,38) 1.5067 estimate D2E/DX2 !
! R45 R(37,40) 1.2177 estimate D2E/DX2 !
! R46 R(38,41) 1.0908 estimate D2E/DX2 !
! R47 R(38,42) 1.0949 estimate D2E/DX2 !
! R48 R(38,45) 1.0954 estimate D2E/DX2 !
! R49 R(43,44) 1.369 estimate D2E/DX2 !
! R50 R(44,46) 1.5045 estimate D2E/DX2 !
! R51 R(44,47) 1.212 estimate D2E/DX2 !
! R52 R(46,48) 1.0942 estimate D2E/DX2 !
! R53 R(46,49) 1.096 estimate D2E/DX2 !
! R54 R(46,50) 1.0907 estimate D2E/DX2 !
! A1 A(2,1,3) 121.111 estimate D2E/DX2 !
! A2 A(2,1,23) 120.4585 estimate D2E/DX2 !
! A3 A(3,1,23) 118.3559 estimate D2E/DX2 !
! A4 A(1,2,5) 120.5115 estimate D2E/DX2 !
! A5 A(1,2,24) 119.2602 estimate D2E/DX2 !
! A6 A(5,2,24) 120.2042 estimate D2E/DX2 !
! A7 A(1,3,4) 118.0877 estimate D2E/DX2 !
! A8 A(1,3,43) 119.6046 estimate D2E/DX2 !
! A9 A(4,3,43) 121.9609 estimate D2E/DX2 !
! A10 A(3,4,6) 120.1058 estimate D2E/DX2 !
! A11 A(3,4,15) 127.0189 estimate D2E/DX2 !
! A12 A(6,4,15) 112.7261 estimate D2E/DX2 !
! A13 A(2,5,6) 116.857 estimate D2E/DX2 !
! A14 A(2,5,10) 124.3645 estimate D2E/DX2 !
! A15 A(6,5,10) 118.3177 estimate D2E/DX2 !
! A16 A(4,6,5) 122.699 estimate D2E/DX2 !
! A17 A(4,6,7) 109.6138 estimate D2E/DX2 !
! A18 A(5,6,7) 126.9498 estimate D2E/DX2 !
! A19 A(6,7,8) 106.2763 estimate D2E/DX2 !
! A20 A(6,7,11) 100.4755 estimate D2E/DX2 !
! A21 A(6,7,16) 112.914 estimate D2E/DX2 !
! A22 A(8,7,11) 116.6119 estimate D2E/DX2 !
! A23 A(8,7,16) 108.6837 estimate D2E/DX2 !
! A24 A(11,7,16) 111.6402 estimate D2E/DX2 !
! A25 A(7,8,9) 106.5947 estimate D2E/DX2 !
! A26 A(7,8,14) 110.0349 estimate D2E/DX2 !
! A27 A(7,8,30) 109.2398 estimate D2E/DX2 !
! A28 A(9,8,14) 115.9872 estimate D2E/DX2 !
! A29 A(9,8,30) 105.8368 estimate D2E/DX2 !
! A30 A(14,8,30) 108.926 estimate D2E/DX2 !
! A31 A(8,9,10) 113.3544 estimate D2E/DX2 !
! A32 A(8,9,18) 107.0383 estimate D2E/DX2 !
! A33 A(8,9,29) 107.9943 estimate D2E/DX2 !
! A34 A(10,9,18) 114.8417 estimate D2E/DX2 !
! A35 A(10,9,29) 107.2944 estimate D2E/DX2 !
! A36 A(18,9,29) 105.8839 estimate D2E/DX2 !
! A37 A(5,10,9) 114.6324 estimate D2E/DX2 !
! A38 A(5,10,36) 107.7233 estimate D2E/DX2 !
! A39 A(5,10,39) 111.0608 estimate D2E/DX2 !
! A40 A(9,10,36) 108.5459 estimate D2E/DX2 !
! A41 A(9,10,39) 109.2142 estimate D2E/DX2 !
! A42 A(36,10,39) 105.1982 estimate D2E/DX2 !
! A43 A(7,11,12) 111.8409 estimate D2E/DX2 !
! A44 A(7,11,15) 106.5797 estimate D2E/DX2 !
! A45 A(7,11,34) 112.4603 estimate D2E/DX2 !
! A46 A(12,11,15) 111.7857 estimate D2E/DX2 !
! A47 A(12,11,34) 108.9838 estimate D2E/DX2 !
! A48 A(15,11,34) 104.9974 estimate D2E/DX2 !
! A49 A(11,12,13) 114.0847 estimate D2E/DX2 !
! A50 A(11,12,33) 106.3568 estimate D2E/DX2 !
! A51 A(11,12,35) 108.3844 estimate D2E/DX2 !
! A52 A(13,12,33) 108.7209 estimate D2E/DX2 !
! A53 A(13,12,35) 111.5507 estimate D2E/DX2 !
! A54 A(33,12,35) 107.4168 estimate D2E/DX2 !
! A55 A(12,13,14) 119.7762 estimate D2E/DX2 !
! A56 A(12,13,32) 117.7763 estimate D2E/DX2 !
! A57 A(14,13,32) 122.3304 estimate D2E/DX2 !
! A58 A(8,14,13) 119.6527 estimate D2E/DX2 !
! A59 A(8,14,31) 119.6075 estimate D2E/DX2 !
! A60 A(13,14,31) 120.7391 estimate D2E/DX2 !
! A61 A(4,15,11) 107.7804 estimate D2E/DX2 !
! A62 A(7,16,17) 112.1742 estimate D2E/DX2 !
! A63 A(7,16,27) 108.1275 estimate D2E/DX2 !
! A64 A(7,16,28) 110.0931 estimate D2E/DX2 !
! A65 A(17,16,27) 109.4109 estimate D2E/DX2 !
! A66 A(17,16,28) 109.3973 estimate D2E/DX2 !
! A67 A(27,16,28) 107.5178 estimate D2E/DX2 !
! A68 A(16,17,18) 111.3091 estimate D2E/DX2 !
! A69 A(16,17,25) 109.3125 estimate D2E/DX2 !
! A70 A(16,17,26) 109.9211 estimate D2E/DX2 !
! A71 A(18,17,25) 107.9984 estimate D2E/DX2 !
! A72 A(18,17,26) 111.6656 estimate D2E/DX2 !
! A73 A(25,17,26) 106.4746 estimate D2E/DX2 !
! A74 A(9,18,17) 113.1293 estimate D2E/DX2 !
! A75 A(9,18,19) 114.0209 estimate D2E/DX2 !
! A76 A(17,18,19) 112.0617 estimate D2E/DX2 !
! A77 A(18,19,20) 109.7048 estimate D2E/DX2 !
! A78 A(18,19,21) 113.9993 estimate D2E/DX2 !
! A79 A(18,19,22) 109.1585 estimate D2E/DX2 !
! A80 A(20,19,21) 108.1585 estimate D2E/DX2 !
! A81 A(20,19,22) 108.1817 estimate D2E/DX2 !
! A82 A(21,19,22) 107.4683 estimate D2E/DX2 !
! A83 A(12,35,37) 117.9599 estimate D2E/DX2 !
! A84 A(35,37,38) 110.9955 estimate D2E/DX2 !
! A85 A(35,37,40) 123.62 estimate D2E/DX2 !
! A86 A(38,37,40) 125.3844 estimate D2E/DX2 !
! A87 A(37,38,41) 109.7341 estimate D2E/DX2 !
! A88 A(37,38,42) 110.1368 estimate D2E/DX2 !
! A89 A(37,38,45) 109.8672 estimate D2E/DX2 !
! A90 A(41,38,42) 109.9211 estimate D2E/DX2 !
! A91 A(41,38,45) 109.6816 estimate D2E/DX2 !
! A92 A(42,38,45) 107.4685 estimate D2E/DX2 !
! A93 A(3,43,44) 118.5702 estimate D2E/DX2 !
! A94 A(43,44,46) 110.5988 estimate D2E/DX2 !
! A95 A(43,44,47) 123.2241 estimate D2E/DX2 !
! A96 A(46,44,47) 126.1762 estimate D2E/DX2 !
! A97 A(44,46,48) 110.5697 estimate D2E/DX2 !
! A98 A(44,46,49) 109.3706 estimate D2E/DX2 !
! A99 A(44,46,50) 109.6789 estimate D2E/DX2 !
! A100 A(48,46,49) 107.5678 estimate D2E/DX2 !
! A101 A(48,46,50) 110.224 estimate D2E/DX2 !
! A102 A(49,46,50) 109.392 estimate D2E/DX2 !
! D1 D(3,1,2,5) -2.8752 estimate D2E/DX2 !
! D2 D(3,1,2,24) 175.3424 estimate D2E/DX2 !
! D3 D(23,1,2,5) -179.6826 estimate D2E/DX2 !
! D4 D(23,1,2,24) -1.465 estimate D2E/DX2 !
! D5 D(2,1,3,4) 2.2702 estimate D2E/DX2 !
! D6 D(2,1,3,43) -171.1017 estimate D2E/DX2 !
! D7 D(23,1,3,4) 179.143 estimate D2E/DX2 !
! D8 D(23,1,3,43) 5.7711 estimate D2E/DX2 !
! D9 D(1,2,5,6) -2.3564 estimate D2E/DX2 !
! D10 D(1,2,5,10) 169.7012 estimate D2E/DX2 !
! D11 D(24,2,5,6) 179.4429 estimate D2E/DX2 !
! D12 D(24,2,5,10) -8.4996 estimate D2E/DX2 !
! D13 D(1,3,4,6) 3.5841 estimate D2E/DX2 !
! D14 D(1,3,4,15) -171.6385 estimate D2E/DX2 !
! D15 D(43,3,4,6) 176.7908 estimate D2E/DX2 !
! D16 D(43,3,4,15) 1.5682 estimate D2E/DX2 !
! D17 D(1,3,43,44) -114.9346 estimate D2E/DX2 !
! D18 D(4,3,43,44) 71.9589 estimate D2E/DX2 !
! D19 D(3,4,6,5) -9.2602 estimate D2E/DX2 !
! D20 D(3,4,6,7) 179.9567 estimate D2E/DX2 !
! D21 D(15,4,6,5) 166.6055 estimate D2E/DX2 !
! D22 D(15,4,6,7) -4.1776 estimate D2E/DX2 !
! D23 D(3,4,15,11) 168.3229 estimate D2E/DX2 !
! D24 D(6,4,15,11) -7.197 estimate D2E/DX2 !
! D25 D(2,5,6,4) 8.4446 estimate D2E/DX2 !
! D26 D(2,5,6,7) 177.562 estimate D2E/DX2 !
! D27 D(10,5,6,4) -164.1109 estimate D2E/DX2 !
! D28 D(10,5,6,7) 5.0065 estimate D2E/DX2 !
! D29 D(2,5,10,9) -173.4189 estimate D2E/DX2 !
! D30 D(2,5,10,36) -52.4963 estimate D2E/DX2 !
! D31 D(2,5,10,39) 62.2114 estimate D2E/DX2 !
! D32 D(6,5,10,9) -1.4685 estimate D2E/DX2 !
! D33 D(6,5,10,36) 119.454 estimate D2E/DX2 !
! D34 D(6,5,10,39) -125.8382 estimate D2E/DX2 !
! D35 D(4,6,7,8) 134.5475 estimate D2E/DX2 !
! D36 D(4,6,7,11) 12.6406 estimate D2E/DX2 !
! D37 D(4,6,7,16) -106.3924 estimate D2E/DX2 !
! D38 D(5,6,7,8) -35.7424 estimate D2E/DX2 !
! D39 D(5,6,7,11) -157.6494 estimate D2E/DX2 !
! D40 D(5,6,7,16) 83.3177 estimate D2E/DX2 !
! D41 D(6,7,8,9) 60.3793 estimate D2E/DX2 !
! D42 D(6,7,8,14) -66.1575 estimate D2E/DX2 !
! D43 D(6,7,8,30) 174.3089 estimate D2E/DX2 !
! D44 D(11,7,8,9) 171.3649 estimate D2E/DX2 !
! D45 D(11,7,8,14) 44.8282 estimate D2E/DX2 !
! D46 D(11,7,8,30) -74.7054 estimate D2E/DX2 !
! D47 D(16,7,8,9) -61.4172 estimate D2E/DX2 !
! D48 D(16,7,8,14) 172.046 estimate D2E/DX2 !
! D49 D(16,7,8,30) 52.5124 estimate D2E/DX2 !
! D50 D(6,7,11,12) 106.0448 estimate D2E/DX2 !
! D51 D(6,7,11,15) -16.4017 estimate D2E/DX2 !
! D52 D(6,7,11,34) -130.9364 estimate D2E/DX2 !
! D53 D(8,7,11,12) -8.25 estimate D2E/DX2 !
! D54 D(8,7,11,15) -130.6964 estimate D2E/DX2 !
! D55 D(8,7,11,34) 114.7689 estimate D2E/DX2 !
! D56 D(16,7,11,12) -133.9997 estimate D2E/DX2 !
! D57 D(16,7,11,15) 103.5539 estimate D2E/DX2 !
! D58 D(16,7,11,34) -10.9808 estimate D2E/DX2 !
! D59 D(6,7,16,17) -63.7929 estimate D2E/DX2 !
! D60 D(6,7,16,27) 175.4729 estimate D2E/DX2 !
! D61 D(6,7,16,28) 58.2787 estimate D2E/DX2 !
! D62 D(8,7,16,17) 53.8625 estimate D2E/DX2 !
! D63 D(8,7,16,27) -66.8717 estimate D2E/DX2 !
! D64 D(8,7,16,28) 175.9341 estimate D2E/DX2 !
! D65 D(11,7,16,17) -176.1304 estimate D2E/DX2 !
! D66 D(11,7,16,27) 63.1354 estimate D2E/DX2 !
! D67 D(11,7,16,28) -54.0589 estimate D2E/DX2 !
! D68 D(7,8,9,10) -61.673 estimate D2E/DX2 !
! D69 D(7,8,9,18) 65.9844 estimate D2E/DX2 !
! D70 D(7,8,9,29) 179.5949 estimate D2E/DX2 !
! D71 D(14,8,9,10) 61.2123 estimate D2E/DX2 !
! D72 D(14,8,9,18) -171.1303 estimate D2E/DX2 !
! D73 D(14,8,9,29) -57.5198 estimate D2E/DX2 !
! D74 D(30,8,9,10) -177.9012 estimate D2E/DX2 !
! D75 D(30,8,9,18) -50.2438 estimate D2E/DX2 !
! D76 D(30,8,9,29) 63.3667 estimate D2E/DX2 !
! D77 D(7,8,14,13) -40.409 estimate D2E/DX2 !
! D78 D(7,8,14,31) 139.9001 estimate D2E/DX2 !
! D79 D(9,8,14,13) -161.4696 estimate D2E/DX2 !
! D80 D(9,8,14,31) 18.8395 estimate D2E/DX2 !
! D81 D(30,8,14,13) 79.3156 estimate D2E/DX2 !
! D82 D(30,8,14,31) -100.3753 estimate D2E/DX2 !
! D83 D(8,9,10,5) 30.8921 estimate D2E/DX2 !
! D84 D(8,9,10,36) -89.5766 estimate D2E/DX2 !
! D85 D(8,9,10,39) 156.2341 estimate D2E/DX2 !
! D86 D(18,9,10,5) -92.5847 estimate D2E/DX2 !
! D87 D(18,9,10,36) 146.9466 estimate D2E/DX2 !
! D88 D(18,9,10,39) 32.7572 estimate D2E/DX2 !
! D89 D(29,9,10,5) 150.027 estimate D2E/DX2 !
! D90 D(29,9,10,36) 29.5583 estimate D2E/DX2 !
! D91 D(29,9,10,39) -84.6311 estimate D2E/DX2 !
! D92 D(8,9,18,17) -64.4139 estimate D2E/DX2 !
! D93 D(8,9,18,19) 165.9789 estimate D2E/DX2 !
! D94 D(10,9,18,17) 62.3677 estimate D2E/DX2 !
! D95 D(10,9,18,19) -67.2396 estimate D2E/DX2 !
! D96 D(29,9,18,17) -179.4466 estimate D2E/DX2 !
! D97 D(29,9,18,19) 50.9461 estimate D2E/DX2 !
! D98 D(7,11,12,13) -34.3255 estimate D2E/DX2 !
! D99 D(7,11,12,33) 85.515 estimate D2E/DX2 !
! D100 D(7,11,12,35) -159.254 estimate D2E/DX2 !
! D101 D(15,11,12,13) 85.0974 estimate D2E/DX2 !
! D102 D(15,11,12,33) -155.062 estimate D2E/DX2 !
! D103 D(15,11,12,35) -39.8311 estimate D2E/DX2 !
! D104 D(34,11,12,13) -159.2951 estimate D2E/DX2 !
! D105 D(34,11,12,33) -39.4546 estimate D2E/DX2 !
! D106 D(34,11,12,35) 75.7764 estimate D2E/DX2 !
! D107 D(7,11,15,4) 15.1254 estimate D2E/DX2 !
! D108 D(12,11,15,4) -107.3558 estimate D2E/DX2 !
! D109 D(34,11,15,4) 134.6261 estimate D2E/DX2 !
! D110 D(11,12,13,14) 43.0763 estimate D2E/DX2 !
! D111 D(11,12,13,32) -140.765 estimate D2E/DX2 !
! D112 D(33,12,13,14) -75.4256 estimate D2E/DX2 !
! D113 D(33,12,13,32) 100.733 estimate D2E/DX2 !
! D114 D(35,12,13,14) 166.304 estimate D2E/DX2 !
! D115 D(35,12,13,32) -17.5373 estimate D2E/DX2 !
! D116 D(11,12,35,37) -141.2952 estimate D2E/DX2 !
! D117 D(13,12,35,37) 92.2908 estimate D2E/DX2 !
! D118 D(33,12,35,37) -26.758 estimate D2E/DX2 !
! D119 D(12,13,14,8) -2.8919 estimate D2E/DX2 !
! D120 D(12,13,14,31) 176.7955 estimate D2E/DX2 !
! D121 D(32,13,14,8) -178.8693 estimate D2E/DX2 !
! D122 D(32,13,14,31) 0.818 estimate D2E/DX2 !
! D123 D(7,16,17,18) -49.7477 estimate D2E/DX2 !
! D124 D(7,16,17,25) -168.9658 estimate D2E/DX2 !
! D125 D(7,16,17,26) 74.5066 estimate D2E/DX2 !
! D126 D(27,16,17,18) 70.2419 estimate D2E/DX2 !
! D127 D(27,16,17,25) -48.9762 estimate D2E/DX2 !
! D128 D(27,16,17,26) -165.5038 estimate D2E/DX2 !
! D129 D(28,16,17,18) -172.2148 estimate D2E/DX2 !
! D130 D(28,16,17,25) 68.5671 estimate D2E/DX2 !
! D131 D(28,16,17,26) -47.9605 estimate D2E/DX2 !
! D132 D(16,17,18,9) 55.829 estimate D2E/DX2 !
! D133 D(16,17,18,19) -173.5742 estimate D2E/DX2 !
! D134 D(25,17,18,9) 175.8278 estimate D2E/DX2 !
! D135 D(25,17,18,19) -53.5754 estimate D2E/DX2 !
! D136 D(26,17,18,9) -67.4342 estimate D2E/DX2 !
! D137 D(26,17,18,19) 63.1626 estimate D2E/DX2 !
! D138 D(9,18,19,20) -50.9828 estimate D2E/DX2 !
! D139 D(9,18,19,21) 70.4709 estimate D2E/DX2 !
! D140 D(9,18,19,22) -169.3617 estimate D2E/DX2 !
! D141 D(17,18,19,20) 178.8781 estimate D2E/DX2 !
! D142 D(17,18,19,21) -59.6682 estimate D2E/DX2 !
! D143 D(17,18,19,22) 60.4991 estimate D2E/DX2 !
! D144 D(12,35,37,38) 179.7885 estimate D2E/DX2 !
! D145 D(12,35,37,40) -0.3119 estimate D2E/DX2 !
! D146 D(35,37,38,41) -178.0508 estimate D2E/DX2 !
! D147 D(35,37,38,42) -56.9135 estimate D2E/DX2 !
! D148 D(35,37,38,45) 61.2804 estimate D2E/DX2 !
! D149 D(40,37,38,41) 2.0518 estimate D2E/DX2 !
! D150 D(40,37,38,42) 123.189 estimate D2E/DX2 !
! D151 D(40,37,38,45) -118.617 estimate D2E/DX2 !
! D152 D(3,43,44,46) -176.2928 estimate D2E/DX2 !
! D153 D(3,43,44,47) 3.3873 estimate D2E/DX2 !
! D154 D(43,44,46,48) -49.4944 estimate D2E/DX2 !
! D155 D(43,44,46,49) 68.7785 estimate D2E/DX2 !
! D156 D(43,44,46,50) -171.2532 estimate D2E/DX2 !
! D157 D(47,44,46,48) 130.8371 estimate D2E/DX2 !
! D158 D(47,44,46,49) -110.8901 estimate D2E/DX2 !
! D159 D(47,44,46,50) 9.0782 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 300 maximum allowed number of steps= 300.
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.399288
3 6 0 1.199218 0.000000 -0.723729
4 6 0 2.392134 -0.048555 -0.013098
5 6 0 1.212191 -0.060881 2.114552
6 6 0 2.374487 -0.170142 1.368322
7 6 0 3.789120 -0.200782 1.892176
8 6 0 3.822146 0.758375 3.112067
9 6 0 2.806797 0.197418 4.145065
10 6 0 1.335428 0.157032 3.610379
11 6 0 4.571692 0.256298 0.622517
12 6 0 5.081398 1.707667 0.753512
13 6 0 4.158157 2.617651 1.529183
14 6 0 3.588135 2.180155 2.658935
15 8 0 3.654257 0.101304 -0.513582
16 6 0 4.228703 -1.608663 2.356931
17 6 0 3.402337 -2.109315 3.545601
18 7 0 3.334667 -1.102616 4.609078
19 6 0 2.681024 -1.615000 5.807397
20 1 0 2.669274 -0.840145 6.581723
21 1 0 1.640700 -1.953627 5.642653
22 1 0 3.249102 -2.471014 6.188832
23 1 0 -0.935036 0.052155 -0.550720
24 1 0 -0.945476 0.077028 1.930756
25 1 0 3.871773 -3.009020 3.960221
26 1 0 2.393672 -2.410782 3.203451
27 1 0 5.287705 -1.558646 2.643829
28 1 0 4.144475 -2.322443 1.528257
29 1 0 2.817023 0.855726 5.021974
30 1 0 4.808375 0.695764 3.595935
31 1 0 2.961616 2.839386 3.257696
32 1 0 4.033860 3.637052 1.172119
33 1 0 6.043064 1.651205 1.278577
34 1 0 5.416143 -0.397585 0.395049
35 8 0 5.341872 2.220735 -0.572318
36 1 0 0.850139 1.113022 3.850180
37 6 0 6.428685 3.010020 -0.745558
38 6 0 6.552593 3.450626 -2.181064
39 1 0 0.769578 -0.600417 4.167120
40 8 0 7.191729 3.313573 0.153580
41 1 0 7.451866 4.055507 -2.304356
42 1 0 6.596676 2.577865 -2.840781
43 8 0 1.170001 0.188166 -2.109838
44 6 0 1.574327 -0.839615 -2.918728
45 1 0 5.672189 4.035722 -2.468196
46 6 0 1.556575 -0.415630 -4.362159
47 8 0 1.901158 -1.927771 -2.496670
48 1 0 0.601223 0.055270 -4.612802
49 1 0 2.345662 0.325592 -4.533053
50 1 0 1.729061 -1.282188 -5.001653
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.399288 0.000000
3 C 1.400681 2.438303 0.000000
4 C 2.392662 2.778398 1.389389 0.000000
5 C 2.438123 1.408799 2.838963 2.432964 0.000000
6 C 2.745804 2.380776 2.405594 1.386873 1.385543
7 C 4.240056 3.826315 3.686579 2.367449 2.590288
8 C 4.986873 4.256471 4.708314 3.530259 2.911715
9 C 5.009855 3.931459 5.131124 4.186020 2.594700
10 C 3.852644 2.587847 4.339090 3.780010 1.516632
11 C 4.620994 4.644290 3.640281 2.290724 3.689583
12 C 5.413365 5.399422 4.491068 3.302144 4.466650
13 C 5.145946 4.915204 4.547860 3.550510 4.024414
14 C 4.969680 4.383434 4.680002 3.679310 3.311149
15 O 3.691561 4.125886 2.466099 1.365979 3.591251
16 C 5.101456 4.624587 4.610428 3.379935 3.399077
17 C 5.347559 4.542220 5.246915 4.234570 3.322758
18 N 5.794770 4.757995 5.849336 4.833624 3.436972
19 C 6.597119 5.406250 6.889091 6.034515 4.267301
20 H 7.151919 5.889694 7.499102 6.647938 4.762978
21 H 6.192583 4.951232 6.674007 6.015103 4.026611
22 H 7.413785 6.293036 7.621773 6.713169 5.153397
23 H 1.086419 2.163225 2.141889 3.371830 3.424476
24 H 2.151204 1.087344 3.413493 3.864451 2.169868
25 H 6.303029 5.532016 6.175447 5.171165 4.378515
26 H 4.669436 3.846627 4.760392 3.990777 2.846688
27 H 6.113840 5.651379 5.521373 4.209985 4.374158
28 H 4.990590 4.752583 4.374897 3.258381 3.749226
29 H 5.821349 4.668162 6.030146 5.133245 3.445106
30 H 6.044444 5.331961 5.671825 4.406512 3.962265
31 H 5.238880 4.504105 5.198067 4.400296 3.574747
32 H 5.556441 5.436155 4.985738 4.205199 4.746020
33 H 6.393736 6.265754 5.495321 4.229291 5.193017
34 H 5.445065 5.522786 4.380890 3.071325 4.554478
35 O 5.813331 6.111833 4.702784 3.763425 5.429486
36 H 4.097004 2.822840 4.720309 4.318787 2.126390
37 C 7.137511 7.415428 6.033906 5.117140 6.694959
38 C 7.720125 8.225704 6.533702 5.852671 7.700837
39 H 4.279911 2.934901 4.946260 4.517904 2.167957
40 O 7.919869 8.015767 6.903595 5.862406 7.140534
41 H 8.791331 9.257128 7.618473 6.906090 8.683602
42 H 7.630960 8.254678 6.345065 5.707192 7.778881
43 O 2.419861 3.703819 1.399128 2.438435 4.231936
44 C 3.420882 4.672122 2.379849 3.120460 5.106024
45 H 7.385985 7.963556 6.271977 5.785118 7.594427
46 C 4.650172 5.982470 3.679487 4.443786 6.495555
47 O 3.682942 4.744385 2.711520 3.152878 5.022283
48 H 4.652147 6.042330 3.935167 4.937147 6.756039
49 H 5.114363 6.387551 3.991403 4.535652 6.754611
50 H 5.445199 6.753200 4.497263 5.181429 7.238724
6 7 8 9 10
6 C 0.000000
7 C 1.508824 0.000000
8 C 2.449185 1.552162 0.000000
9 C 2.834130 2.489785 1.553284 0.000000
10 C 2.492690 3.016763 2.606472 1.566029 0.000000
11 C 2.359192 1.559928 2.647973 3.940390 4.405744
12 C 3.351347 2.570742 2.837191 4.353998 4.959683
13 C 3.313479 2.865574 2.464819 3.811369 4.284135
14 C 2.943216 2.509417 1.510479 2.598137 3.173792
15 O 2.291956 2.428398 3.688531 4.736077 4.731504
16 C 2.546528 1.546402 2.517616 2.912245 3.613841
17 C 3.091506 2.554587 2.930502 2.456633 3.068002
18 N 3.506273 2.898515 2.437615 1.477851 2.565359
19 C 4.678350 4.307766 3.768272 2.462524 3.126918
20 H 5.264537 4.863609 3.990350 2.651933 3.406228
21 H 4.689260 4.664145 4.303200 2.868718 2.945880
22 H 5.412603 4.889460 4.497089 3.390154 4.149361
23 H 3.832112 5.324413 6.045291 6.006065 4.741387
24 H 3.376326 4.742897 4.958826 4.358579 2.833736
25 H 4.125413 3.488531 3.862007 3.383724 4.071771
26 H 2.896296 2.924179 3.477420 2.803572 2.806981
27 H 3.470116 2.157437 2.781312 3.390041 4.415684
28 H 2.791207 2.181780 3.479051 3.871275 4.286464
29 H 3.820656 3.443372 2.160438 1.096559 2.162382
30 H 3.411138 2.178409 1.100316 2.134528 3.514513
31 H 3.601626 3.433952 2.256618 2.791305 3.156563
32 H 4.157733 3.912460 3.477787 4.709052 5.033605
33 H 4.096806 2.981043 3.015179 4.561105 5.461839
34 H 3.201665 2.219757 3.355481 4.607096 5.224766
35 O 4.276419 3.787943 4.245322 5.724869 6.148611
36 H 3.182729 3.767953 3.082760 2.180320 1.098602
37 C 5.569420 4.922823 5.171578 6.704252 7.283885
38 C 6.569983 6.128690 6.536114 8.039543 8.462114
39 H 3.254863 3.801672 3.503944 2.187987 1.097212
40 O 6.067758 5.191450 5.160985 6.698508 7.497297
41 H 7.558072 7.010177 7.306407 8.834962 9.359114
42 H 6.564676 6.164748 6.815054 8.296490 8.669407
43 O 3.698212 4.798665 5.884498 6.465524 5.722694
44 C 4.412171 5.334624 6.631497 7.245108 6.609056
45 H 6.578982 6.364492 6.730750 8.165677 8.414322
46 C 5.793760 6.644330 7.897794 8.620426 7.996137
47 O 4.272174 5.080243 6.508726 7.032016 6.477847
48 H 6.242526 7.248654 8.398947 9.032441 8.256520
49 H 5.922230 6.606376 7.798408 8.691306 8.207586
50 H 6.498447 7.275862 8.624231 9.328087 8.740332
11 12 13 14 15
11 C 0.000000
12 C 1.543837 0.000000
13 C 2.563014 1.510666 0.000000
14 C 2.969109 2.466519 1.338905 0.000000
15 O 1.468479 2.494527 3.280062 3.793529 0.000000
16 C 2.569809 3.781017 4.307189 3.854436 3.390254
17 C 3.938012 5.018402 5.194363 4.384090 4.628960
18 N 4.389710 5.080763 4.899415 3.826733 5.271926
19 C 5.827467 6.507201 6.196803 5.013867 6.621757
20 H 6.350868 6.802774 6.300895 5.035353 7.224948
21 H 6.219023 7.010505 6.644908 5.457401 6.795321
22 H 6.338087 7.096576 6.959397 5.848802 7.190502
23 H 5.634023 6.374890 6.070286 5.940483 4.589707
24 H 5.672986 6.353590 5.715164 5.050447 5.208928
25 H 4.721490 5.830379 6.136073 5.357362 5.453104
26 H 4.303291 5.494333 5.585850 4.774928 4.660042
27 H 2.809342 3.779506 4.467636 4.106994 3.923370
28 H 2.766368 4.209495 4.940113 4.675611 3.206863
29 H 4.774243 4.906421 4.135529 2.816501 5.649114
30 H 3.015023 3.029498 2.896187 2.137843 4.309698
31 H 4.026022 3.470619 2.113914 1.088864 4.711622
32 H 3.467105 2.234970 1.087255 2.128812 3.935378
33 H 2.130989 1.097124 2.133002 2.865633 3.364584
34 H 1.091971 2.161628 3.458386 3.887356 2.044197
35 O 2.424834 1.445307 2.444388 3.676716 2.709886
36 H 5.000174 5.276979 4.312066 3.170876 5.284796
37 C 3.592079 2.399690 3.237854 4.510873 4.026399
38 C 4.689110 3.716726 4.493674 5.816158 4.732737
39 H 5.268229 5.964207 5.366296 4.236798 5.542811
40 O 4.053569 2.718887 3.402816 4.532916 4.824674
41 H 5.594280 4.525707 5.254710 6.563507 5.767532
42 H 4.635155 3.996530 5.004453 6.281430 4.495223
43 O 4.363704 5.080029 5.298486 5.705838 2.954168
44 C 4.767141 5.680981 6.197804 6.654679 3.316046
45 H 5.004762 4.018492 4.503583 5.837284 4.834482
46 C 5.864248 6.565277 7.118773 7.756358 4.413506
47 O 4.650939 5.821858 6.477839 6.804499 3.335137
48 H 6.573705 7.183294 7.545963 8.143398 5.111432
49 H 5.616040 6.110822 6.729738 7.530460 4.233068
50 H 6.486816 7.300639 7.985053 8.609796 5.075747
16 17 18 19 20
16 C 0.000000
17 C 1.531819 0.000000
18 N 2.475388 1.465949 0.000000
19 C 3.781674 2.424945 1.457997 0.000000
20 H 4.568512 3.371381 2.098325 1.095500 0.000000
21 H 4.196751 2.743215 2.159171 1.106383 1.783160
22 H 4.048052 2.672260 2.091759 1.095885 1.774908
23 H 6.154425 6.345439 6.796129 7.502063 8.041082
24 H 5.458508 5.127504 5.185035 5.571607 5.961469
25 H 2.158457 1.096243 2.084196 2.602543 3.608641
26 H 2.174242 1.106957 2.138354 2.737951 3.735717
27 H 1.098316 2.161259 2.807939 4.099527 4.783245
28 H 1.096940 2.160062 3.411044 4.577466 5.469089
29 H 3.894676 3.363590 2.067255 2.596127 2.308815
30 H 2.679838 3.138143 2.536226 3.841330 3.981168
31 H 4.711902 4.976622 4.183871 5.140161 4.967249
32 H 5.381382 6.249238 5.896270 7.134424 7.153404
33 H 3.883490 5.123900 5.100116 6.517793 6.761112
34 H 2.593397 4.112349 4.752646 6.185182 6.783515
35 O 4.948125 6.282388 6.474597 7.905299 8.227519
36 H 4.588252 4.121885 3.414360 3.824257 3.819089
37 C 5.983109 7.333513 7.426900 8.853078 9.090983
38 C 7.182637 8.580894 8.785959 10.220818 10.501300
39 H 4.032231 3.097495 2.650889 2.715422 3.081659
40 O 6.153267 7.434582 7.364178 8.752310 8.889713
41 H 8.012441 9.414123 9.557883 10.987089 11.216193
42 H 7.081703 8.541623 8.926759 10.378026 10.765261
43 O 5.704059 6.499672 7.176053 8.259371 8.879667
44 C 5.955646 6.836761 7.735362 8.830133 9.563340
45 H 7.564694 8.892664 9.052863 10.457685 10.709464
46 C 7.328695 8.295063 9.171513 10.301589 11.008490
47 O 5.392285 6.228606 7.295716 8.346469 9.175519
48 H 8.031467 8.893324 9.687904 10.756204 11.419106
49 H 7.399937 8.503527 9.305722 10.526313 11.180425
50 H 7.778404 8.748688 9.745582 10.855992 11.629876
21 22 23 24 25
21 H 0.000000
22 H 1.775657 0.000000
23 H 7.001103 8.324359 0.000000
24 H 4.958834 6.497554 2.481623 0.000000
25 H 2.986991 2.375684 7.268067 6.070281 0.000000
26 H 2.593388 3.106105 5.589289 4.354177 1.765042
27 H 4.738101 4.189912 7.177906 6.483553 2.416886
28 H 4.830441 4.748128 5.980158 5.641548 2.541693
29 H 3.108286 3.551823 6.765988 4.931369 4.144403
30 H 4.608957 4.379832 7.113069 6.021832 3.838665
31 H 5.514146 6.072442 6.120179 4.965558 5.960350
32 H 7.547753 7.943029 6.364714 6.167908 7.209026
33 H 7.170828 6.993534 7.388989 7.193265 5.798571
34 H 6.649254 6.524039 6.436941 6.561543 4.681359
35 O 8.351637 8.491487 6.640993 7.098705 7.074988
36 H 3.638994 4.906081 4.866232 2.825192 5.112105
37 C 9.400629 9.393467 7.937966 8.375163 8.056736
38 C 10.702485 10.771909 8.382852 9.192892 9.307481
39 H 2.183398 3.706008 5.058614 2.898562 3.932911
40 O 9.417390 9.242836 8.785055 8.935754 8.092454
41 H 11.534049 11.506213 9.457388 10.211750 10.097997
42 H 10.819647 10.873423 8.267422 9.268539 9.213686
43 O 8.056671 8.958896 2.623076 4.562236 7.373411
44 C 8.633809 9.402870 3.563652 5.541402 7.569974
45 H 10.858687 11.097437 7.949902 8.877812 9.705382
46 C 10.122685 10.881758 4.577555 6.789974 9.019303
47 O 8.143530 8.806248 3.968731 5.632464 6.836949
48 H 10.501930 11.404765 4.342881 6.723906 9.673836
49 H 10.451640 11.117374 5.166887 7.257700 9.251181
50 H 10.665828 11.355650 5.356182 7.553735 9.374879
26 27 28 29 30
26 H 0.000000
27 H 3.068345 0.000000
28 H 2.424745 1.770554 0.000000
29 H 3.762489 4.193928 4.906011 0.000000
30 H 3.954170 2.493717 3.718283 2.454518 0.000000
31 H 5.281076 5.013004 5.570870 2.658663 2.849568
32 H 6.587323 5.543766 5.971152 4.902840 3.889207
33 H 5.789900 3.568981 4.410993 5.005312 2.794186
34 H 4.590797 2.534082 2.570288 5.452948 3.436635
35 O 6.663278 4.962889 5.146519 6.287624 4.470402
36 H 3.901019 5.318373 5.295885 2.303895 3.988280
37 C 7.826946 5.801938 6.230812 7.137892 5.179743
38 C 8.980296 7.069112 7.272305 8.518905 6.633647
39 H 2.616058 4.863341 4.617239 2.653895 4.279978
40 O 8.067918 5.793545 6.552875 6.991446 4.937926
41 H 9.886059 7.790176 8.142850 9.240967 7.286244
42 H 8.892951 6.993216 7.008195 8.892381 6.940579
43 O 6.040111 6.527189 5.327888 7.349902 6.786108
44 C 6.373458 6.726680 5.346037 8.214208 7.433524
45 H 9.190956 7.587990 7.663669 8.623630 6.976760
46 C 7.868914 8.019457 6.710452 9.553377 8.668371
47 O 5.741711 6.166821 4.624746 8.069490 7.242560
48 H 8.389761 8.787863 7.478019 9.918639 9.246281
49 H 8.206311 7.982080 6.854728 9.581323 8.501906
50 H 8.308981 8.437641 7.039609 10.306669 9.344142
31 32 33 34 35
31 H 0.000000
32 H 2.477016 0.000000
33 H 3.850196 2.826981 0.000000
34 H 4.969650 4.335071 2.317583 0.000000
35 O 4.551632 2.599983 2.059574 2.792296 0.000000
36 H 2.791004 4.866088 5.819729 5.921845 6.400092
37 C 5.298653 3.131428 2.468238 3.733362 1.354305
38 C 6.545902 4.197929 3.932766 4.768291 2.359351
39 H 4.179034 6.130392 6.420524 5.988340 7.164289
40 O 5.268230 3.333796 2.312686 4.121129 2.267860
41 H 7.251049 4.893235 4.539030 5.591152 3.289136
42 H 7.104468 4.877835 4.258438 4.551654 2.616867
43 O 6.248942 5.555875 6.112985 4.964603 4.888744
44 C 7.321737 6.544072 6.617489 5.092745 5.391269
45 H 6.447036 4.011852 4.456655 5.283743 2.645305
46 C 8.404252 7.293107 7.497886 6.125979 5.970075
47 O 7.547389 6.998263 6.649582 4.801940 5.722915
48 H 8.675684 7.620858 8.177346 6.961831 6.594581
49 H 8.209404 6.809167 7.014489 5.851241 5.315662
50 H 9.312541 8.223532 8.164356 6.595566 6.703871
36 37 38 39 40
36 H 0.000000
37 C 7.472588 0.000000
38 C 8.623124 1.506707 0.000000
39 H 1.744367 8.318361 9.494927 0.000000
40 O 7.663096 1.217715 2.424426 8.524778 0.000000
41 H 9.493120 2.137708 1.090768 10.402432 2.580617
42 H 8.940772 2.145912 1.094934 9.652316 3.140311
43 O 6.039825 6.121918 6.294522 6.338959 7.152094
44 C 7.082044 6.565603 6.613126 7.135410 7.631726
45 H 8.468543 2.142857 1.095396 9.463445 3.115158
46 C 8.383218 6.967951 6.683210 8.567503 8.127350
47 O 7.115727 6.924354 7.117767 6.888282 7.904787
48 H 8.532460 7.592459 7.270529 8.805981 8.761832
49 H 8.551914 6.182422 5.744210 8.890137 7.374070
50 H 9.212192 7.656622 7.322684 9.244015 8.805577
41 42 43 44 45
41 H 0.000000
42 H 1.789561 0.000000
43 O 7.379431 5.974424 0.000000
44 C 7.673666 6.075297 1.368984 0.000000
45 H 1.787313 1.766025 5.933111 6.384698 0.000000
46 C 7.679849 6.056255 2.363675 1.504517 6.351371
47 O 8.163760 6.516675 2.271876 1.212038 7.055830
48 H 8.262090 6.741587 2.570213 2.148869 6.793970
49 H 6.704676 5.099768 2.696856 2.135114 5.393930
50 H 8.277494 6.577466 3.291972 2.135039 7.088500
46 47 48 49 50
46 C 0.000000
47 O 2.425976 0.000000
48 H 1.094196 3.178097 0.000000
49 H 1.096027 3.069542 1.767060 0.000000
50 H 1.090700 2.592554 1.792210 1.784584 0.000000
Stoichiometry C21H23NO5
Framework group C1[X(C21H23NO5)]
Deg. of freedom 144
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.078913 -3.005765 -1.428657
2 6 0 -1.231590 -2.556904 -1.626426
3 6 0 0.979527 -2.283147 -0.635799
4 6 0 0.521188 -1.130346 -0.010197
5 6 0 -1.694351 -1.393595 -0.980454
6 6 0 -0.812001 -0.763647 -0.117695
7 6 0 -1.048895 0.514955 0.647555
8 6 0 -1.900142 1.424662 -0.278198
9 6 0 -3.222983 0.659839 -0.557178
10 6 0 -3.007597 -0.703848 -1.296375
11 6 0 0.421466 0.965238 0.909585
12 6 0 0.824896 2.157698 0.015876
13 6 0 0.197399 2.138334 -1.358163
14 6 0 -1.096620 1.822444 -1.493792
15 8 0 1.268955 -0.209147 0.666660
16 6 0 -1.820978 0.291700 1.968693
17 6 0 -3.236576 -0.241785 1.727977
18 7 0 -3.945910 0.561969 0.728062
19 6 0 -5.341942 0.163076 0.594892
20 1 0 -5.838997 0.799650 -0.145263
21 1 0 -5.481591 -0.891773 0.291783
22 1 0 -5.848077 0.298535 1.557411
23 1 0 0.436470 -3.900108 -1.931259
24 1 0 -1.882103 -3.099656 -2.308020
25 1 0 -3.805105 -0.196632 2.664185
26 1 0 -3.193148 -1.309271 1.438250
27 1 0 -1.878050 1.252532 2.497695
28 1 0 -1.272701 -0.407387 2.612080
29 1 0 -3.846672 1.287021 -1.205327
30 1 0 -2.188685 2.332953 0.271752
31 1 0 -1.577838 1.853922 -2.470042
32 1 0 0.811727 2.447842 -2.200142
33 1 0 0.495034 3.062803 0.540907
34 1 0 0.597029 1.229116 1.954548
35 8 0 2.267504 2.203012 -0.059889
36 1 0 -3.038181 -0.522821 -2.379528
37 6 0 2.866285 3.417667 -0.045131
38 6 0 4.364698 3.281893 -0.125687
39 1 0 -3.859292 -1.364379 -1.090974
40 8 0 2.256196 4.469338 0.022753
41 1 0 4.827044 4.268650 -0.077493
42 1 0 4.731321 2.657595 0.695727
43 8 0 2.328191 -2.654503 -0.608237
44 6 0 2.855373 -3.119373 0.566536
45 1 0 4.643957 2.789027 -1.063232
46 6 0 4.329948 -3.379001 0.418909
47 8 0 2.197367 -3.282057 1.571323
48 1 0 4.527164 -3.978422 -0.474996
49 1 0 4.856931 -2.425290 0.300592
50 1 0 4.703332 -3.891400 1.306410
---------------------------------------------------------------------
Rotational constants (GHZ): 0.2282741 0.1798452 0.1182774
Standard basis: Aug-CC-pVDZ (5D, 7F)
There are 882 symmetry adapted cartesian basis functions of A symmetry.
There are 828 symmetry adapted basis functions of A symmetry.
828 basis functions, 1414 primitive gaussians, 882 cartesian basis functions
98 alpha electrons 98 beta electrons
nuclear repulsion energy 2643.4754757298 Hartrees.
NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 50.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: Karplus/York (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627
------------------------------------------------------------------------------
One-electron integrals computed using PRISM.
NBasis= 828 RedAO= T EigKep= 1.15D-06 NBF= 828
NBsUse= 824 1.00D-06 EigRej= 7.83D-07 NBFU= 824
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Inv3: Mode=1 IEnd= 33446763.
Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 250.
Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3339 2437.
Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3319.
Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2988 2195.
Restarting incremental Fock formation.
Error on total polarization charges = 0.01748
SCF Done: E(RCAM-B3LYP) = -1244.51242564 A.U. after 30 cycles
NFock= 30 Conv=0.60D-08 -V/T= 2.0061
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (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 -- -19.28350 -19.27586 -19.26164 -19.22618 -19.22342
Alpha occ. eigenvalues -- -0.30148 -0.28028 -0.27930
Alpha virt. eigenvalues -- 0.00953 0.01431 0.01829 0.01911 0.02344
Alpha virt. eigenvalues -- 5.55895
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 21.991345 -3.335516 -2.241982 -4.557030 -7.220064 2.663204
2 C -3.335516 30.700529 -1.580354 -1.945773 -3.008321 -8.584416
3 C -2.241982 -1.580354 27.368864 -1.296426 -0.703174 -11.271200
4 C -4.557030 -1.945773 -1.296426 45.383552 -6.393044 -14.599829
5 C -7.220064 -3.008321 -0.703174 -6.393044 36.523239 -9.252050
6 C 2.663204 -8.584416 -11.271200 -14.599829 -9.252050 53.604590
7 C 0.737504 -0.973055 -2.432375 -10.210297 -4.503679 -0.986044
8 C 0.545032 -1.565409 -0.548179 2.815848 -0.966681 -4.861436
9 C 0.295922 -0.675364 -1.242295 -0.064988 1.712057 -1.560464
10 C -1.901912 -2.060740 1.187400 -1.960595 -0.185658 -2.311801
11 C -0.456253 0.825568 0.102446 0.494459 -0.674339 -4.252483
12 C -0.201200 0.078283 -0.201967 -2.400271 -0.341158 3.287226
13 C 0.333916 -0.532799 -0.299346 0.033359 0.602408 -0.809792
14 C -0.628922 0.788222 0.751561 -0.158843 -0.266144 1.378901
15 O 0.238917 -0.245810 -0.683246 -1.073746 0.044940 0.031444
16 C 0.140245 -0.153007 0.399048 1.459272 -0.327261 -1.644673
17 C -0.174862 -0.201527 0.200096 0.012330 0.221334 0.760371
18 N -0.028493 -0.008648 -0.021179 0.009648 0.176792 -0.281158
19 C 0.043539 0.142083 -0.034643 -0.106473 -0.103237 -0.045690
20 H -0.000180 0.012347 -0.000283 -0.004753 0.034897 0.018187
21 H -0.014699 -0.081838 0.002292 0.032813 0.024182 -0.009495
22 H 0.006342 0.023530 -0.005175 -0.022574 -0.011457 -0.012996
23 H -3.102703 0.860591 0.944875 0.598129 0.822732 -1.197239
24 H 1.536162 -2.810108 0.245666 -0.598763 -0.495951 1.406446
25 H -0.016166 -0.011786 0.032976 0.073486 -0.148960 0.111652
26 H 0.028252 0.099986 -0.069150 -0.115054 0.301576 -0.113398
27 H 0.009517 0.015169 -0.088050 -0.203562 0.157945 0.242115
28 H 0.044140 -0.060555 -0.011973 0.280623 0.084629 -0.521860
29 H -0.016182 -0.198302 0.010359 0.077535 -0.593015 0.255769
30 H 0.004490 0.045524 -0.010670 -0.336575 0.107703 0.891494
31 H 0.020110 -0.078732 -0.090068 0.084612 0.102717 -0.108747
32 H -0.004285 -0.007471 -0.019540 0.156861 -0.012621 0.042887
33 H -0.003255 0.005570 -0.078864 0.021455 0.029081 -0.184613
34 H -0.003248 -0.006299 0.298544 0.113991 -0.038036 1.204977
35 O 0.012825 -0.007323 0.042406 0.131657 0.012540 -0.003817
36 H 0.078453 0.053838 -0.000938 0.033063 0.769173 -0.611468
37 C 0.008290 -0.013125 -0.034564 -0.050632 0.016961 0.107808
38 C -0.001469 -0.000817 -0.012380 0.041441 0.004224 -0.002600
39 H -0.146247 0.261917 0.007720 0.050108 0.042105 0.462263
40 O -0.000033 0.000013 0.000678 -0.003538 -0.001218 -0.011918
41 H -0.000427 0.000214 -0.000229 0.001047 0.000636 0.000637
42 H 0.001114 -0.001196 0.001000 0.003317 -0.000846 0.000767
43 O 0.600713 -0.074305 -1.879651 0.080103 -0.455926 0.724818
44 C -0.279708 0.108504 -0.138903 -0.169602 0.004103 0.002476
45 H 0.000931 -0.000827 -0.001284 0.001726 0.000610 0.005969
46 C -0.017184 0.068542 0.094404 0.006697 0.005664 -0.079028
47 O 0.101584 -0.022430 0.141403 -0.153746 -0.005070 0.043063
48 H 0.025121 0.004842 0.008663 -0.028637 0.003007 0.004883
49 H -0.021993 0.010101 -0.052029 0.108181 -0.000422 -0.015751
50 H -0.007550 -0.000577 -0.036424 -0.043280 0.001492 0.007185
7 8 9 10 11 12
1 C 0.737504 0.545032 0.295922 -1.901912 -0.456253 -0.201200
2 C -0.973055 -1.565409 -0.675364 -2.060740 0.825568 0.078283
3 C -2.432375 -0.548179 -1.242295 1.187400 0.102446 -0.201967
4 C -10.210297 2.815848 -0.064988 -1.960595 0.494459 -2.400271
5 C -4.503679 -0.966681 1.712057 -0.185658 -0.674339 -0.341158
6 C -0.986044 -4.861436 -1.560464 -2.311801 -4.252483 3.287226
7 C 38.366891 2.629734 -8.212556 0.642039 -2.210524 -1.676940
8 C 2.629734 23.560727 -5.263993 -2.891678 -1.640632 -1.992605
9 C -8.212556 -5.263993 35.450730 -4.342252 1.766269 -1.931541
10 C 0.642039 -2.891678 -4.342252 18.407312 -0.907313 0.958584
11 C -2.210524 -1.640632 1.766269 -0.907313 17.488148 -2.986039
12 C -1.676940 -1.992605 -1.931541 0.958584 -2.986039 17.007346
13 C 2.506969 0.053339 1.471575 -1.085197 -2.110828 -2.697887
14 C -2.837525 -4.636891 -2.055245 0.947272 1.659444 0.263072
15 O 0.908476 0.255356 0.025430 0.095060 -0.300174 0.075228
16 C -3.920251 -0.625394 -1.192926 0.198995 1.652377 -0.783461
17 C -0.637056 0.788502 -2.675028 -0.058220 -1.174250 -0.378271
18 N 0.834416 1.159087 -3.622941 0.066277 -0.123058 -0.055165
19 C -0.129556 -0.589699 0.486862 0.342524 -0.016977 -0.015524
20 H -0.027797 0.138346 -0.157609 0.131341 -0.006561 0.005533
21 H 0.150998 0.432041 -0.286420 -0.428009 0.012290 -0.008636
22 H -0.095749 -0.472710 0.630692 0.109784 -0.000481 -0.001946
23 H -0.084454 -0.016330 0.009698 0.177805 -0.004766 0.011197
24 H 0.268255 0.036099 -0.149551 -0.458066 -0.015525 0.007029
25 H 0.514424 0.164390 -0.265525 -0.038756 0.050264 0.063690
26 H -0.301107 -0.221898 0.480524 -0.056096 -0.012302 -0.084498
27 H 0.095170 -0.193032 0.608464 0.006115 -0.131202 -0.044185
28 H 0.768698 0.277269 0.324040 -0.119388 -0.386941 -0.019748
29 H 0.800378 0.049757 -4.516789 1.369927 -0.061582 0.125453
30 H -0.578731 -2.356804 0.124971 0.258751 -0.040301 0.182274
31 H -0.139959 0.609071 -0.068286 -0.012681 -0.202194 0.311954
32 H -0.679380 0.158153 0.130734 0.068460 0.217274 0.208996
33 H -0.237312 0.194865 0.128158 0.019128 0.885086 -1.208163
34 H -0.860893 -0.308564 -0.206339 0.065937 -2.536266 0.776101
35 O 0.238434 -0.035477 -0.001577 -0.003785 -0.143114 -1.409776
36 H -0.083668 0.201512 0.478471 -1.042578 -0.003367 -0.083154
37 C -0.377999 -0.077774 0.026379 0.019403 -0.120262 0.075120
38 C -0.079200 -0.000290 0.002629 0.000803 0.024246 -0.035266
39 H 0.297306 0.179607 -0.983982 -0.515565 -0.017452 0.061484
40 O -0.017122 0.072724 0.010995 0.000289 -0.059525 0.020000
41 H 0.000801 -0.001220 -0.000214 0.000003 -0.043751 -0.033974
42 H -0.002214 0.002254 0.000753 0.000439 0.097853 0.014131
43 O 0.117435 0.052036 0.012867 -0.067724 0.004946 -0.028778
44 C -0.157166 -0.009055 -0.009890 -0.010311 0.044720 -0.005896
45 H -0.008318 -0.007188 -0.000607 0.000202 -0.020274 -0.006034
46 C -0.059539 -0.003048 -0.001813 0.000199 0.005159 0.001079
47 O 0.022981 0.003867 -0.001424 0.004680 -0.005927 -0.005586
48 H 0.003557 0.000105 -0.000212 -0.000232 -0.000734 0.000831
49 H -0.014309 -0.001607 0.000006 0.000400 0.006020 0.000728
50 H -0.003951 -0.000338 -0.000094 0.000022 -0.000061 0.000018
13 14 15 16 17 18
1 C 0.333916 -0.628922 0.238917 0.140245 -0.174862 -0.028493
2 C -0.532799 0.788222 -0.245810 -0.153007 -0.201527 -0.008648
3 C -0.299346 0.751561 -0.683246 0.399048 0.200096 -0.021179
4 C 0.033359 -0.158843 -1.073746 1.459272 0.012330 0.009648
5 C 0.602408 -0.266144 0.044940 -0.327261 0.221334 0.176792
6 C -0.809792 1.378901 0.031444 -1.644673 0.760371 -0.281158
7 C 2.506969 -2.837525 0.908476 -3.920251 -0.637056 0.834416
8 C 0.053339 -4.636891 0.255356 -0.625394 0.788502 1.159087
9 C 1.471575 -2.055245 0.025430 -1.192926 -2.675028 -3.622941
10 C -1.085197 0.947272 0.095060 0.198995 -0.058220 0.066277
11 C -2.110828 1.659444 -0.300174 1.652377 -1.174250 -0.123058
12 C -2.697887 0.263072 0.075228 -0.783461 -0.378271 -0.055165
13 C 22.427319 -12.735495 0.185697 -0.259328 0.013965 -0.270439
14 C -12.735495 23.371108 -0.133478 0.271008 0.134940 0.164543
15 O 0.185697 -0.133478 9.931727 -0.035679 -0.053944 0.004462
16 C -0.259328 0.271008 -0.035679 12.824535 -1.387281 -0.010903
17 C 0.013965 0.134940 -0.053944 -1.387281 9.929181 0.339730
18 N -0.270439 0.164543 0.004462 -0.010903 0.339730 9.308167
19 C -0.015117 0.016200 0.001755 -0.281455 -0.033188 0.025911
20 H 0.005885 -0.020138 0.000080 -0.142051 -0.009073 -0.163980
21 H -0.000960 -0.022966 -0.000089 0.107919 -0.050327 0.730964
22 H 0.002794 0.043965 0.000285 0.103560 0.048682 -0.754765
23 H -0.009856 0.003116 -0.021711 -0.006806 0.002329 -0.000455
24 H 0.001214 0.027422 0.004508 0.017687 -0.012345 0.006390
25 H -0.010578 0.027210 -0.003723 0.217106 -0.824753 -0.407918
26 H 0.025266 -0.013544 -0.000462 0.124911 -0.623657 0.293672
27 H -0.011423 0.061120 0.036496 -0.796739 -0.276479 -0.021351
28 H 0.033516 -0.122596 -0.000181 -1.356916 0.037578 0.055725
29 H -0.179581 0.442377 0.001485 0.072657 0.007109 0.479926
30 H 0.267384 -0.141872 -0.003648 -0.189725 -0.022709 -0.243142
31 H 1.837236 -3.835515 0.002163 0.036900 -0.025096 -0.026765
32 H -3.540498 1.846310 -0.017778 0.013000 -0.014538 -0.005418
33 H -0.462294 0.134567 0.119441 0.075091 0.006814 0.000656
34 H 0.269739 -0.064361 -0.409839 -0.293766 0.186829 -0.026680
35 O 0.438869 0.107860 -0.114185 0.024214 0.015018 0.001998
36 H 0.188934 -0.121276 0.000415 0.043916 0.015225 -0.015093
37 C -0.301871 0.012657 -0.023508 0.007150 -0.011277 -0.004315
38 C -0.120378 0.033634 0.012681 0.002942 -0.001600 -0.000290
39 H -0.065662 -0.089598 0.002117 -0.048438 0.110276 0.061757
40 O 0.108133 0.027652 -0.001188 -0.008004 -0.000885 0.000342
41 H 0.051109 0.001868 0.000956 0.000012 -0.000067 -0.000023
42 H -0.093135 -0.003066 0.003290 0.001652 -0.000469 -0.000007
43 O 0.030323 -0.049929 -0.000545 -0.004927 -0.001780 0.001187
44 C -0.023324 0.011227 0.003957 0.004846 -0.003315 0.002559
45 H -0.020416 0.008477 -0.005626 -0.000115 0.000059 -0.000009
46 C -0.003057 0.006075 -0.006026 0.004654 0.003056 0.000011
47 O -0.002834 -0.000319 0.000831 0.000595 -0.005944 -0.000191
48 H 0.000743 0.000094 0.001886 -0.000203 0.000337 0.000000
49 H -0.005153 0.003571 -0.014087 0.001207 -0.000033 -0.000012
50 H 0.000034 0.000098 0.005526 0.000465 -0.000013 0.000023
19 20 21 22 23 24
1 C 0.043539 -0.000180 -0.014699 0.006342 -3.102703 1.536162
2 C 0.142083 0.012347 -0.081838 0.023530 0.860591 -2.810108
3 C -0.034643 -0.000283 0.002292 -0.005175 0.944875 0.245666
4 C -0.106473 -0.004753 0.032813 -0.022574 0.598129 -0.598763
5 C -0.103237 0.034897 0.024182 -0.011457 0.822732 -0.495951
6 C -0.045690 0.018187 -0.009495 -0.012996 -1.197239 1.406446
7 C -0.129556 -0.027797 0.150998 -0.095749 -0.084454 0.268255
8 C -0.589699 0.138346 0.432041 -0.472710 -0.016330 0.036099
9 C 0.486862 -0.157609 -0.286420 0.630692 0.009698 -0.149551
10 C 0.342524 0.131341 -0.428009 0.109784 0.177805 -0.458066
11 C -0.016977 -0.006561 0.012290 -0.000481 -0.004766 -0.015525
12 C -0.015524 0.005533 -0.008636 -0.001946 0.011197 0.007029
13 C -0.015117 0.005885 -0.000960 0.002794 -0.009856 0.001214
14 C 0.016200 -0.020138 -0.022966 0.043965 0.003116 0.027422
15 O 0.001755 0.000080 -0.000089 0.000285 -0.021711 0.004508
16 C -0.281455 -0.142051 0.107919 0.103560 -0.006806 0.017687
17 C -0.033188 -0.009073 -0.050327 0.048682 0.002329 -0.012345
18 N 0.025911 -0.163980 0.730964 -0.754765 -0.000455 0.006390
19 C 4.927038 0.462330 -0.390574 0.296959 0.000335 -0.000954
20 H 0.462330 2.258577 -0.439898 -0.708160 0.000015 -0.000620
21 H -0.390574 -0.439898 2.025674 -0.556460 -0.000557 0.007460
22 H 0.296959 -0.708160 -0.556460 2.735721 0.000143 -0.001156
23 H 0.000335 0.000015 -0.000557 0.000143 3.429052 -0.288167
24 H -0.000954 -0.000620 0.007460 -0.001156 -0.288167 3.470948
25 H -0.077929 0.035201 0.028398 -0.073470 0.000556 0.000334
26 H 0.011884 -0.012599 -0.052977 0.049418 -0.000698 -0.016880
27 H -0.031382 -0.017193 0.002090 0.019938 -0.000007 -0.000647
28 H 0.023427 -0.003065 0.005787 0.003903 0.001036 0.000284
29 H -0.059078 -0.015562 -0.022023 0.034789 -0.000532 0.009514
30 H -0.027833 0.004740 0.002090 -0.012206 -0.000007 -0.002536
31 H -0.009289 0.005316 -0.000680 -0.001571 0.002162 -0.009222
32 H 0.000086 -0.000276 -0.000094 0.000029 0.000714 -0.002894
33 H 0.005002 0.000567 -0.000408 0.001081 0.000654 0.000111
34 H -0.003341 0.000804 -0.001233 -0.001251 -0.000685 -0.000456
35 O 0.000506 -0.000110 0.000099 0.000032 0.000698 -0.000173
36 H -0.041709 0.003797 0.027613 -0.001310 -0.001820 -0.006745
37 C 0.000490 -0.000129 -0.000137 0.000243 0.000803 -0.000713
38 C -0.000027 -0.000017 -0.000009 0.000011 0.000086 -0.000094
39 H 0.015653 -0.017909 -0.018577 0.006047 0.010555 -0.081674
40 O 0.000032 -0.000003 -0.000001 0.000002 -0.000012 0.000007
41 H -0.000003 -0.000001 0.000000 0.000000 -0.000005 0.000002
42 H -0.000001 -0.000002 -0.000002 0.000003 0.000048 -0.000038
43 O 0.000191 -0.000001 0.000065 0.000013 -0.186255 -0.010835
44 C 0.000049 -0.000006 0.000099 -0.000072 0.033943 -0.014876
45 H 0.000001 0.000000 -0.000001 0.000001 0.000057 -0.000022
46 C 0.000000 0.000003 -0.000014 -0.000010 0.004363 -0.000955
47 O -0.000163 -0.000013 -0.000048 0.000009 -0.008241 -0.000026
48 H -0.000002 0.000001 0.000001 -0.000002 -0.001018 0.000449
49 H 0.000004 -0.000002 0.000000 0.000002 0.001533 -0.000121
50 H 0.000000 0.000000 -0.000002 -0.000001 0.001168 -0.000344
25 26 27 28 29 30
1 C -0.016166 0.028252 0.009517 0.044140 -0.016182 0.004490
2 C -0.011786 0.099986 0.015169 -0.060555 -0.198302 0.045524
3 C 0.032976 -0.069150 -0.088050 -0.011973 0.010359 -0.010670
4 C 0.073486 -0.115054 -0.203562 0.280623 0.077535 -0.336575
5 C -0.148960 0.301576 0.157945 0.084629 -0.593015 0.107703
6 C 0.111652 -0.113398 0.242115 -0.521860 0.255769 0.891494
7 C 0.514424 -0.301107 0.095170 0.768698 0.800378 -0.578731
8 C 0.164390 -0.221898 -0.193032 0.277269 0.049757 -2.356804
9 C -0.265525 0.480524 0.608464 0.324040 -4.516789 0.124971
10 C -0.038756 -0.056096 0.006115 -0.119388 1.369927 0.258751
11 C 0.050264 -0.012302 -0.131202 -0.386941 -0.061582 -0.040301
12 C 0.063690 -0.084498 -0.044185 -0.019748 0.125453 0.182274
13 C -0.010578 0.025266 -0.011423 0.033516 -0.179581 0.267384
14 C 0.027210 -0.013544 0.061120 -0.122596 0.442377 -0.141872
15 O -0.003723 -0.000462 0.036496 -0.000181 0.001485 -0.003648
16 C 0.217106 0.124911 -0.796739 -1.356916 0.072657 -0.189725
17 C -0.824753 -0.623657 -0.276479 0.037578 0.007109 -0.022709
18 N -0.407918 0.293672 -0.021351 0.055725 0.479926 -0.243142
19 C -0.077929 0.011884 -0.031382 0.023427 -0.059078 -0.027833
20 H 0.035201 -0.012599 -0.017193 -0.003065 -0.015562 0.004740
21 H 0.028398 -0.052977 0.002090 0.005787 -0.022023 0.002090
22 H -0.073470 0.049418 0.019938 0.003903 0.034789 -0.012206
23 H 0.000556 -0.000698 -0.000007 0.001036 -0.000532 -0.000007
24 H 0.000334 -0.016880 -0.000647 0.000284 0.009514 -0.002536
25 H 3.178036 -0.756040 -0.274906 0.030745 0.029750 0.008345
26 H -0.756040 2.569993 0.225630 -0.227984 -0.029094 -0.003649
27 H -0.274906 0.225630 2.770326 -0.544569 0.029165 -0.004618
28 H 0.030745 -0.227984 -0.544569 3.028816 -0.002646 0.029585
29 H 0.029750 -0.029094 0.029165 -0.002646 4.079597 -0.087349
30 H 0.008345 -0.003649 -0.004618 0.029585 -0.087349 3.941469
31 H 0.001344 -0.009505 0.004621 0.002399 -0.010980 0.026378
32 H -0.000812 0.000076 0.003012 0.001586 0.004085 0.032057
33 H 0.003048 -0.004587 0.024767 0.006179 0.018006 -0.062339
34 H 0.007707 0.011703 -0.077140 -0.069804 -0.011213 0.081258
35 O -0.000006 0.001557 0.000352 0.000981 0.000351 0.001668
36 H -0.002544 0.017901 0.000504 0.001951 -0.288476 0.039167
37 C -0.000436 -0.000194 0.003761 0.005640 0.002377 0.012889
38 C -0.000099 -0.000010 0.000480 0.000802 0.000395 0.001128
39 H 0.024229 -0.073022 -0.002856 -0.005323 0.116790 0.016624
40 O 0.000004 -0.000130 -0.001049 0.000208 0.000139 -0.000499
41 H 0.000004 0.000000 -0.000009 0.000018 0.000030 0.000243
42 H -0.000036 -0.000029 0.000143 0.000427 0.000024 -0.000049
43 O -0.000407 -0.000785 0.001377 0.000994 0.000376 -0.001198
44 C 0.000488 0.000853 0.000713 -0.000740 -0.000211 -0.000535
45 H 0.000003 0.000004 -0.000030 0.000053 0.000000 -0.000425
46 C 0.000296 0.000356 -0.000648 -0.002407 -0.000034 0.000285
47 O -0.000263 -0.000493 -0.000305 0.003984 0.000018 0.000058
48 H 0.000021 -0.000042 -0.000070 -0.000077 -0.000010 0.000020
49 H 0.000013 0.000074 0.000051 -0.000130 0.000027 -0.000021
50 H -0.000004 0.000070 0.000039 0.000001 -0.000005 0.000000
31 32 33 34 35 36
1 C 0.020110 -0.004285 -0.003255 -0.003248 0.012825 0.078453
2 C -0.078732 -0.007471 0.005570 -0.006299 -0.007323 0.053838
3 C -0.090068 -0.019540 -0.078864 0.298544 0.042406 -0.000938
4 C 0.084612 0.156861 0.021455 0.113991 0.131657 0.033063
5 C 0.102717 -0.012621 0.029081 -0.038036 0.012540 0.769173
6 C -0.108747 0.042887 -0.184613 1.204977 -0.003817 -0.611468
7 C -0.139959 -0.679380 -0.237312 -0.860893 0.238434 -0.083668
8 C 0.609071 0.158153 0.194865 -0.308564 -0.035477 0.201512
9 C -0.068286 0.130734 0.128158 -0.206339 -0.001577 0.478471
10 C -0.012681 0.068460 0.019128 0.065937 -0.003785 -1.042578
11 C -0.202194 0.217274 0.885086 -2.536266 -0.143114 -0.003367
12 C 0.311954 0.208996 -1.208163 0.776101 -1.409776 -0.083154
13 C 1.837236 -3.540498 -0.462294 0.269739 0.438869 0.188934
14 C -3.835515 1.846310 0.134567 -0.064361 0.107860 -0.121276
15 O 0.002163 -0.017778 0.119441 -0.409839 -0.114185 0.000415
16 C 0.036900 0.013000 0.075091 -0.293766 0.024214 0.043916
17 C -0.025096 -0.014538 0.006814 0.186829 0.015018 0.015225
18 N -0.026765 -0.005418 0.000656 -0.026680 0.001998 -0.015093
19 C -0.009289 0.000086 0.005002 -0.003341 0.000506 -0.041709
20 H 0.005316 -0.000276 0.000567 0.000804 -0.000110 0.003797
21 H -0.000680 -0.000094 -0.000408 -0.001233 0.000099 0.027613
22 H -0.001571 0.000029 0.001081 -0.001251 0.000032 -0.001310
23 H 0.002162 0.000714 0.000654 -0.000685 0.000698 -0.001820
24 H -0.009222 -0.002894 0.000111 -0.000456 -0.000173 -0.006745
25 H 0.001344 -0.000812 0.003048 0.007707 -0.000006 -0.002544
26 H -0.009505 0.000076 -0.004587 0.011703 0.001557 0.017901
27 H 0.004621 0.003012 0.024767 -0.077140 0.000352 0.000504
28 H 0.002399 0.001586 0.006179 -0.069804 0.000981 0.001951
29 H -0.010980 0.004085 0.018006 -0.011213 0.000351 -0.288476
30 H 0.026378 0.032057 -0.062339 0.081258 0.001668 0.039167
31 H 3.875110 -0.219509 0.023154 -0.021787 -0.018178 -0.026727
32 H -0.219509 3.688314 0.040777 0.015078 -0.101483 0.013093
33 H 0.023154 0.040777 2.596093 -0.503603 -0.134792 -0.003240
34 H -0.021787 0.015078 -0.503603 4.225705 0.051374 0.004068
35 O -0.018178 -0.101483 -0.134792 0.051374 9.683092 0.000267
36 H -0.026727 0.013093 -0.003240 0.004068 0.000267 2.547993
37 C 0.019222 0.039304 -0.042712 0.034137 0.120273 0.000234
38 C 0.000654 0.024898 0.016502 -0.006520 -0.123805 0.000088
39 H 0.031926 0.000532 0.000833 0.004797 -0.000622 -0.818237
40 O -0.000204 0.011306 -0.017404 -0.001710 -0.104755 -0.000079
41 H -0.000303 0.003348 -0.006645 0.000954 0.180103 0.000002
42 H 0.000424 0.000636 0.003147 -0.001112 -0.116092 0.000022
43 O 0.000672 -0.001355 0.000521 -0.011248 -0.001327 -0.001296
44 C 0.000013 0.000195 0.002382 -0.005765 0.000651 0.000980
45 H 0.000672 -0.002149 0.014102 -0.002566 -0.178459 -0.000004
46 C 0.000136 -0.000062 -0.000385 0.005493 0.001031 -0.000129
47 O -0.000007 -0.000112 -0.000120 -0.000874 0.000310 0.000304
48 H -0.000052 -0.000001 0.000059 0.000200 -0.000014 -0.000004
49 H 0.000080 0.000247 0.000159 0.000829 -0.000187 -0.000041
50 H 0.000007 -0.000012 -0.000012 -0.000191 0.000083 0.000008
37 38 39 40 41 42
1 C 0.008290 -0.001469 -0.146247 -0.000033 -0.000427 0.001114
2 C -0.013125 -0.000817 0.261917 0.000013 0.000214 -0.001196
3 C -0.034564 -0.012380 0.007720 0.000678 -0.000229 0.001000
4 C -0.050632 0.041441 0.050108 -0.003538 0.001047 0.003317
5 C 0.016961 0.004224 0.042105 -0.001218 0.000636 -0.000846
6 C 0.107808 -0.002600 0.462263 -0.011918 0.000637 0.000767
7 C -0.377999 -0.079200 0.297306 -0.017122 0.000801 -0.002214
8 C -0.077774 -0.000290 0.179607 0.072724 -0.001220 0.002254
9 C 0.026379 0.002629 -0.983982 0.010995 -0.000214 0.000753
10 C 0.019403 0.000803 -0.515565 0.000289 0.000003 0.000439
11 C -0.120262 0.024246 -0.017452 -0.059525 -0.043751 0.097853
12 C 0.075120 -0.035266 0.061484 0.020000 -0.033974 0.014131
13 C -0.301871 -0.120378 -0.065662 0.108133 0.051109 -0.093135
14 C 0.012657 0.033634 -0.089598 0.027652 0.001868 -0.003066
15 O -0.023508 0.012681 0.002117 -0.001188 0.000956 0.003290
16 C 0.007150 0.002942 -0.048438 -0.008004 0.000012 0.001652
17 C -0.011277 -0.001600 0.110276 -0.000885 -0.000067 -0.000469
18 N -0.004315 -0.000290 0.061757 0.000342 -0.000023 -0.000007
19 C 0.000490 -0.000027 0.015653 0.000032 -0.000003 -0.000001
20 H -0.000129 -0.000017 -0.017909 -0.000003 -0.000001 -0.000002
21 H -0.000137 -0.000009 -0.018577 -0.000001 0.000000 -0.000002
22 H 0.000243 0.000011 0.006047 0.000002 0.000000 0.000003
23 H 0.000803 0.000086 0.010555 -0.000012 -0.000005 0.000048
24 H -0.000713 -0.000094 -0.081674 0.000007 0.000002 -0.000038
25 H -0.000436 -0.000099 0.024229 0.000004 0.000004 -0.000036
26 H -0.000194 -0.000010 -0.073022 -0.000130 0.000000 -0.000029
27 H 0.003761 0.000480 -0.002856 -0.001049 -0.000009 0.000143
28 H 0.005640 0.000802 -0.005323 0.000208 0.000018 0.000427
29 H 0.002377 0.000395 0.116790 0.000139 0.000030 0.000024
30 H 0.012889 0.001128 0.016624 -0.000499 0.000243 -0.000049
31 H 0.019222 0.000654 0.031926 -0.000204 -0.000303 0.000424
32 H 0.039304 0.024898 0.000532 0.011306 0.003348 0.000636
33 H -0.042712 0.016502 0.000833 -0.017404 -0.006645 0.003147
34 H 0.034137 -0.006520 0.004797 -0.001710 0.000954 -0.001112
35 O 0.120273 -0.123805 -0.000622 -0.104755 0.180103 -0.116092
36 H 0.000234 0.000088 -0.818237 -0.000079 0.000002 0.000022
37 C 5.894321 0.140213 0.001165 0.137139 0.030787 -0.052157
38 C 0.140213 4.625529 0.000147 -0.102299 0.137633 0.330022
39 H 0.001165 0.000147 2.417023 0.000000 0.000006 0.000031
40 O 0.137139 -0.102299 0.000000 8.510591 -0.025442 0.016748
41 H 0.030787 0.137633 0.000006 -0.025442 1.468797 -0.240213
42 H -0.052157 0.330022 0.000031 0.016748 -0.240213 1.401338
43 O -0.002104 0.001950 -0.000896 0.000002 0.000012 0.000115
44 C -0.002831 -0.000741 -0.000092 0.000044 -0.000039 -0.001364
45 H 0.095859 0.282984 0.000021 0.023447 -0.253583 -0.180919
46 C -0.000295 -0.001332 0.000172 0.000000 0.000051 -0.000162
47 O 0.000328 -0.000149 0.000096 -0.000005 0.000005 0.000077
48 H -0.000133 -0.000194 0.000003 0.000002 0.000013 -0.000220
49 H 0.000763 0.000119 -0.000007 0.000100 -0.000778 0.000719
50 H 0.000166 -0.000115 0.000040 -0.000003 0.000023 0.000051
43 44 45 46 47 48
1 C 0.600713 -0.279708 0.000931 -0.017184 0.101584 0.025121
2 C -0.074305 0.108504 -0.000827 0.068542 -0.022430 0.004842
3 C -1.879651 -0.138903 -0.001284 0.094404 0.141403 0.008663
4 C 0.080103 -0.169602 0.001726 0.006697 -0.153746 -0.028637
5 C -0.455926 0.004103 0.000610 0.005664 -0.005070 0.003007
6 C 0.724818 0.002476 0.005969 -0.079028 0.043063 0.004883
7 C 0.117435 -0.157166 -0.008318 -0.059539 0.022981 0.003557
8 C 0.052036 -0.009055 -0.007188 -0.003048 0.003867 0.000105
9 C 0.012867 -0.009890 -0.000607 -0.001813 -0.001424 -0.000212
10 C -0.067724 -0.010311 0.000202 0.000199 0.004680 -0.000232
11 C 0.004946 0.044720 -0.020274 0.005159 -0.005927 -0.000734
12 C -0.028778 -0.005896 -0.006034 0.001079 -0.005586 0.000831
13 C 0.030323 -0.023324 -0.020416 -0.003057 -0.002834 0.000743
14 C -0.049929 0.011227 0.008477 0.006075 -0.000319 0.000094
15 O -0.000545 0.003957 -0.005626 -0.006026 0.000831 0.001886
16 C -0.004927 0.004846 -0.000115 0.004654 0.000595 -0.000203
17 C -0.001780 -0.003315 0.000059 0.003056 -0.005944 0.000337
18 N 0.001187 0.002559 -0.000009 0.000011 -0.000191 0.000000
19 C 0.000191 0.000049 0.000001 0.000000 -0.000163 -0.000002
20 H -0.000001 -0.000006 0.000000 0.000003 -0.000013 0.000001
21 H 0.000065 0.000099 -0.000001 -0.000014 -0.000048 0.000001
22 H 0.000013 -0.000072 0.000001 -0.000010 0.000009 -0.000002
23 H -0.186255 0.033943 0.000057 0.004363 -0.008241 -0.001018
24 H -0.010835 -0.014876 -0.000022 -0.000955 -0.000026 0.000449
25 H -0.000407 0.000488 0.000003 0.000296 -0.000263 0.000021
26 H -0.000785 0.000853 0.000004 0.000356 -0.000493 -0.000042
27 H 0.001377 0.000713 -0.000030 -0.000648 -0.000305 -0.000070
28 H 0.000994 -0.000740 0.000053 -0.002407 0.003984 -0.000077
29 H 0.000376 -0.000211 0.000000 -0.000034 0.000018 -0.000010
30 H -0.001198 -0.000535 -0.000425 0.000285 0.000058 0.000020
31 H 0.000672 0.000013 0.000672 0.000136 -0.000007 -0.000052
32 H -0.001355 0.000195 -0.002149 -0.000062 -0.000112 -0.000001
33 H 0.000521 0.002382 0.014102 -0.000385 -0.000120 0.000059
34 H -0.011248 -0.005765 -0.002566 0.005493 -0.000874 0.000200
35 O -0.001327 0.000651 -0.178459 0.001031 0.000310 -0.000014
36 H -0.001296 0.000980 -0.000004 -0.000129 0.000304 -0.000004
37 C -0.002104 -0.002831 0.095859 -0.000295 0.000328 -0.000133
38 C 0.001950 -0.000741 0.282984 -0.001332 -0.000149 -0.000194
39 H -0.000896 -0.000092 0.000021 0.000172 0.000096 0.000003
40 O 0.000002 0.000044 0.023447 0.000000 -0.000005 0.000002
41 H 0.000012 -0.000039 -0.253583 0.000051 0.000005 0.000013
42 H 0.000115 -0.001364 -0.180919 -0.000162 0.000077 -0.000220
43 O 9.712430 0.447967 0.000475 -0.161042 -0.058702 -0.107021
44 C 0.447967 5.894120 0.000958 -0.170725 0.038753 -0.021317
45 H 0.000475 0.000958 1.449258 -0.000855 -0.000016 0.000015
46 C -0.161042 -0.170725 -0.000855 4.692037 -0.030278 0.265585
47 O -0.058702 0.038753 -0.000016 -0.030278 8.514973 0.017499
48 H -0.107021 -0.021317 0.000015 0.265585 0.017499 1.400854
49 H -0.030217 -0.136605 0.001340 0.413049 0.029710 -0.181819
50 H 0.080876 0.185268 -0.000157 0.090006 -0.061367 -0.212618
49 50
1 C -0.021993 -0.007550
2 C 0.010101 -0.000577
3 C -0.052029 -0.036424
4 C 0.108181 -0.043280
5 C -0.000422 0.001492
6 C -0.015751 0.007185
7 C -0.014309 -0.003951
8 C -0.001607 -0.000338
9 C 0.000006 -0.000094
10 C 0.000400 0.000022
11 C 0.006020 -0.000061
12 C 0.000728 0.000018
13 C -0.005153 0.000034
14 C 0.003571 0.000098
15 O -0.014087 0.005526
16 C 0.001207 0.000465
17 C -0.000033 -0.000013
18 N -0.000012 0.000023
19 C 0.000004 0.000000
20 H -0.000002 0.000000
21 H 0.000000 -0.000002
22 H 0.000002 -0.000001
23 H 0.001533 0.001168
24 H -0.000121 -0.000344
25 H 0.000013 -0.000004
26 H 0.000074 0.000070
27 H 0.000051 0.000039
28 H -0.000130 0.000001
29 H 0.000027 -0.000005
30 H -0.000021 0.000000
31 H 0.000080 0.000007
32 H 0.000247 -0.000012
33 H 0.000159 -0.000012
34 H 0.000829 -0.000191
35 O -0.000187 0.000083
36 H -0.000041 0.000008
37 C 0.000763 0.000166
38 C 0.000119 -0.000115
39 H -0.000007 0.000040
40 O 0.000100 -0.000003
41 H -0.000778 0.000023
42 H 0.000719 0.000051
43 O -0.030217 0.080876
44 C -0.136605 0.185268
45 H 0.001340 -0.000157
46 C 0.413049 0.090006
47 O 0.029710 -0.061367
48 H -0.181819 -0.212618
49 H 1.252218 -0.193480
50 H -0.193480 1.442604
Mulliken charges:
1
1 C 0.913896
2 C 0.141058
3 C -0.753860
4 C 0.392723
5 C -0.098415
6 C 2.074833
7 C -1.365740
8 C 0.908211
9 C 1.311701
10 C 1.379408
11 C 1.328889
12 C 1.102313
13 C 0.777520
14 C 1.392150
15 O -0.845937
16 C 1.663343
17 C 1.824225
18 N -0.631842
19 C 1.210977
20 H -0.369976
21 H -0.205738
22 H -0.384458
23 H -0.986067
24 H -1.065532
25 H -0.688604
26 H -0.443823
27 H -0.597628
28 H -0.598121
29 H -0.925503
30 H -0.953154
31 H -1.082995
32 H -1.091760
33 H -0.426307
34 H -0.885435
35 O -0.570192
36 H -0.367084
37 C 0.303287
38 C 0.803459
39 H -0.297188
40 O -0.583567
41 H -0.272386
42 H -0.187216
43 O -0.734211
44 C 0.373221
45 H -0.197341
46 C 0.870626
47 O -0.560476
48 H -0.184160
49 H -0.162449
50 H -0.254676
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.072171
2 C -0.924474
3 C -0.753860
4 C 0.392723
5 C -0.098415
6 C 2.074833
7 C -1.365740
8 C -0.044943
9 C 0.386198
10 C 0.715136
11 C 0.443454
12 C 0.676006
13 C -0.314241
14 C 0.309155
15 O -0.845937
16 C 0.467594
17 C 0.691798
18 N -0.631842
19 C 0.250806
35 O -0.570192
37 C 0.303287
38 C 0.146516
40 O -0.583567
43 O -0.734211
44 C 0.373221
46 C 0.269341
47 O -0.560476
Electronic spatial extent (au): <R**2>= 9535.6106
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -1.1091 Y= -0.8362 Z= -2.2836
Tot= 2.6728
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -127.5584 YY= -177.6071 ZZ= -156.5156
XY= -1.9178 XZ= -0.1794 YZ= 8.4194
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 26.3353 YY= -23.7134 ZZ= -2.6219
XY= -1.9178 XZ= -0.1794 YZ= 8.4194
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 117.6561 YYY= -119.0155 ZZZ= 1.0715
XYY= 21.4276
XXY= -18.8360 XXZ= -9.9322 XZZ= -9.8347
YZZ= 23.6504
YYZ= -36.9400 XYZ= 9.0017
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5911.9339 YYYY= -5427.9483 ZZZZ= -1207.1551
XXXY= 6.0072
XXXZ= 43.4738 YYYX= -265.6976 YYYZ= 132.8052
ZZZX= -20.2709
ZZZY= 16.5939 XXYY= -1727.0180 XXZZ= -1289.8738
YYZZ= -1019.4670
XXYZ= -32.8982 YYXZ= -24.7306 ZZXY= 51.2836
N-N= 2.643475475730D+03 E-N=-8.188442347451D+03 KE= 1.236984627970D+03
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.005806397 -0.000297567 0.003273121
2 6 0.005767429 -0.000391351 -0.002765108
3 6 0.000810209 -0.000769724 0.000822338
4 6 -0.000520390 0.000433025 0.000479785
5 6 0.001689380 0.001149124 -0.002662163
6 6 -0.000815212 0.000040031 -0.000750624
7 6 0.000606282 0.000148475 0.001280942
8 6 -0.002821344 -0.002184845 -0.002157957
9 6 0.000118121 -0.003210577 -0.003538531
10 6 0.003955880 -0.001056598 -0.001081269
11 6 -0.004807071 0.003145206 0.000259832
12 6 -0.002147975 -0.000222338 -0.003174083
13 6 -0.000381461 -0.005403855 0.004055898
14 6 0.003235356 -0.002024447 -0.005350788
15 8 -0.001678958 0.000326923 0.005760396
16 6 -0.003447935 0.002998346 0.001836293
17 6 0.000619553 0.004998152 0.000127870
18 7 -0.002534655 0.000405424 -0.001966775
19 6 0.001271145 0.001817443 -0.004717867
20 1 0.000186914 0.000704203 0.000299858
21 1 -0.000207880 0.000076496 -0.000589215
22 1 0.000525540 -0.000465438 0.000028145
23 1 -0.001430785 0.000183486 -0.000879084
24 1 -0.001251131 0.000117603 0.000635806
25 1 0.000340143 -0.000325141 0.000183822
26 1 -0.000183202 0.000366209 -0.000159837
27 1 0.000118925 0.000461400 0.000112232
28 1 -0.000409827 0.000142711 -0.000554786
29 1 0.000109705 0.000449951 0.000185242
30 1 -0.000065809 -0.000084205 -0.000161335
31 1 -0.000516576 0.000829379 0.000359367
32 1 -0.000357611 0.001083479 -0.000218464
33 1 0.000561372 0.000131685 0.000507946
34 1 0.000681186 -0.000779859 0.000252591
35 8 0.003705758 0.001427863 0.003545829
36 1 0.000133698 0.000037216 -0.000414085
37 6 0.001559798 0.000263750 0.004125732
38 6 0.000068956 -0.000842798 0.003961752
39 1 0.000168130 -0.000336462 -0.000161402
40 8 -0.008183404 -0.003558537 -0.008055346
41 1 0.000931788 0.000460388 0.000639035
42 1 -0.000142189 -0.001233886 0.000306876
43 8 0.001999445 -0.005100676 0.000181188
44 6 0.001329773 -0.003470986 0.003283256
45 1 -0.001030402 0.000191504 0.000674668
46 6 0.000065609 -0.001554704 0.003691509
47 8 -0.003382618 0.011296249 -0.003209444
48 1 -0.001020276 0.000364552 0.000778462
49 1 0.000696484 0.000528381 0.000883523
50 1 0.000273736 -0.001264662 0.000034852
-------------------------------------------------------------------
Cartesian Forces: Max 0.011296249 RMS 0.002410961
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.012170264 RMS 0.002085096
Search for a local minimum.
Step number 1 out of a maximum of 300
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00497 0.00629 0.00677 0.00706 0.00743
Eigenvalues --- 0.00925 0.01037 0.01051 0.01069 0.01092
Eigenvalues --- 0.01266 0.01277 0.01382 0.01466 0.01703
Eigenvalues --- 0.01748 0.01775 0.01864 0.02031 0.02089
Eigenvalues --- 0.02092 0.02102 0.02126 0.02200 0.02213
Eigenvalues --- 0.02296 0.02922 0.03422 0.03643 0.03822
Eigenvalues --- 0.04150 0.04175 0.04297 0.04688 0.04937
Eigenvalues --- 0.05000 0.05365 0.05612 0.05638 0.05805
Eigenvalues --- 0.06046 0.06383 0.06695 0.06938 0.07054
Eigenvalues --- 0.07331 0.07352 0.07447 0.07513 0.07594
Eigenvalues --- 0.07773 0.08165 0.08225 0.08453 0.09216
Eigenvalues --- 0.09338 0.09673 0.10444 0.10944 0.12386
Eigenvalues --- 0.14017 0.14921 0.15776 0.15976 0.15976
Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.17004 0.17926 0.19463 0.21621
Eigenvalues --- 0.22303 0.22516 0.23098 0.24159 0.24624
Eigenvalues --- 0.24811 0.25000 0.25000 0.25000 0.25000
Eigenvalues --- 0.25000 0.25000 0.25401 0.25830 0.26703
Eigenvalues --- 0.27217 0.27891 0.28521 0.29534 0.29774
Eigenvalues --- 0.30684 0.31684 0.31908 0.32924 0.32986
Eigenvalues --- 0.33172 0.33647 0.33837 0.33869 0.33992
Eigenvalues --- 0.34002 0.34023 0.34065 0.34101 0.34114
Eigenvalues --- 0.34125 0.34141 0.34185 0.34196 0.34249
Eigenvalues --- 0.34305 0.34332 0.34586 0.34724 0.34732
Eigenvalues --- 0.34944 0.35121 0.35132 0.35230 0.37216
Eigenvalues --- 0.38866 0.39448 0.41176 0.44281 0.45177
Eigenvalues --- 0.45517 0.45765 0.46844 0.48489 0.51172
Eigenvalues --- 0.54037 0.54115 0.96403 0.99000
RFO step: Lambda=-3.47430397D-03 EMin= 4.97031286D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.03129080 RMS(Int)= 0.00019752
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.64427 -0.00528 0.00000 -0.01113 -0.01113 2.63314
R2 2.64690 -0.00533 0.00000 -0.01144 -0.01144 2.63546
R3 2.05303 0.00169 0.00000 0.00474 0.00474 2.05777
R4 2.66224 -0.00541 0.00000 -0.01198 -0.01198 2.65026
R5 2.05478 0.00141 0.00000 0.00396 0.00396 2.05875
R6 2.62557 -0.00636 0.00000 -0.01346 -0.01346 2.61211
R7 2.64397 -0.00548 0.00000 -0.01188 -0.01188 2.63209
R8 2.62081 -0.00568 0.00000 -0.01291 -0.01292 2.60789
R9 2.58133 -0.00501 0.00000 -0.01053 -0.01054 2.57078
R10 2.61830 -0.00635 0.00000 -0.01363 -0.01365 2.60465
R11 2.86602 -0.00413 0.00000 -0.01329 -0.01330 2.85272
R12 2.85126 -0.00476 0.00000 -0.01496 -0.01496 2.83630
R13 2.93316 -0.00589 0.00000 -0.02041 -0.02041 2.91275
R14 2.94784 -0.00615 0.00000 -0.01960 -0.01959 2.92825
R15 2.92228 -0.00609 0.00000 -0.02193 -0.02195 2.90033
R16 2.93528 -0.00583 0.00000 -0.01973 -0.01972 2.91557
R17 2.85439 -0.00368 0.00000 -0.01206 -0.01206 2.84234
R18 2.07930 -0.00013 0.00000 -0.00037 -0.00037 2.07892
R19 2.95937 -0.00551 0.00000 -0.02004 -0.02003 2.93933
R20 2.79273 -0.00678 0.00000 -0.01897 -0.01895 2.77378
R21 2.07220 0.00042 0.00000 0.00122 0.00122 2.07342
R22 2.07606 -0.00012 0.00000 -0.00034 -0.00034 2.07572
R23 2.07343 0.00006 0.00000 0.00018 0.00018 2.07362
R24 2.91743 -0.00576 0.00000 -0.01978 -0.01977 2.89766
R25 2.77502 -0.00517 0.00000 -0.01413 -0.01412 2.76090
R26 2.06353 0.00094 0.00000 0.00270 0.00270 2.06622
R27 2.85474 -0.00390 0.00000 -0.01274 -0.01274 2.84200
R28 2.07326 0.00073 0.00000 0.00212 0.00212 2.07539
R29 2.73123 -0.00651 0.00000 -0.01659 -0.01659 2.71464
R30 2.53016 -0.00742 0.00000 -0.01330 -0.01330 2.51687
R31 2.05461 0.00113 0.00000 0.00318 0.00318 2.05779
R32 2.05766 0.00100 0.00000 0.00283 0.00283 2.06048
R33 2.89472 -0.00451 0.00000 -0.01615 -0.01615 2.87857
R34 2.07552 0.00016 0.00000 0.00048 0.00048 2.07600
R35 2.07292 0.00036 0.00000 0.00104 0.00104 2.07395
R36 2.77024 -0.00526 0.00000 -0.01452 -0.01452 2.75572
R37 2.07160 0.00048 0.00000 0.00140 0.00140 2.07300
R38 2.09185 0.00012 0.00000 0.00036 0.00036 2.09220
R39 2.75522 -0.00563 0.00000 -0.01499 -0.01499 2.74022
R40 2.07019 0.00071 0.00000 0.00205 0.00205 2.07225
R41 2.09076 0.00026 0.00000 0.00079 0.00079 2.09155
R42 2.07092 0.00064 0.00000 0.00186 0.00186 2.07279
R43 2.55927 -0.00841 0.00000 -0.01544 -0.01544 2.54383
R44 2.84726 -0.00576 0.00000 -0.01797 -0.01797 2.82929
R45 2.30115 -0.01196 0.00000 -0.01236 -0.01236 2.28878
R46 2.06125 0.00095 0.00000 0.00272 0.00272 2.06397
R47 2.06913 0.00079 0.00000 0.00229 0.00229 2.07142
R48 2.07000 0.00075 0.00000 0.00217 0.00217 2.07217
R49 2.58700 -0.00824 0.00000 -0.01600 -0.01600 2.57100
R50 2.84313 -0.00571 0.00000 -0.01770 -0.01770 2.82542
R51 2.29042 -0.01217 0.00000 -0.01225 -0.01225 2.27817
R52 2.06773 0.00087 0.00000 0.00250 0.00250 2.07023
R53 2.07119 0.00072 0.00000 0.00210 0.00210 2.07329
R54 2.06112 0.00103 0.00000 0.00294 0.00294 2.06406
A1 2.11379 -0.00041 0.00000 -0.00134 -0.00135 2.11244
A2 2.10240 0.00023 0.00000 0.00080 0.00080 2.10320
A3 2.06570 0.00017 0.00000 0.00038 0.00038 2.06608
A4 2.10332 -0.00028 0.00000 -0.00085 -0.00085 2.10247
A5 2.08148 0.00007 0.00000 0.00003 0.00003 2.08152
A6 2.09796 0.00020 0.00000 0.00081 0.00081 2.09877
A7 2.06102 0.00035 0.00000 0.00106 0.00106 2.06208
A8 2.08749 0.00045 0.00000 0.00212 0.00212 2.08961
A9 2.12862 -0.00079 0.00000 -0.00279 -0.00279 2.12582
A10 2.09624 0.00002 0.00000 0.00007 0.00007 2.09632
A11 2.21690 -0.00022 0.00000 0.00108 0.00109 2.21798
A12 1.96744 0.00020 0.00000 -0.00099 -0.00100 1.96644
A13 2.03954 0.00032 0.00000 0.00121 0.00121 2.04075
A14 2.17057 -0.00048 0.00000 -0.00074 -0.00074 2.16982
A15 2.06503 0.00017 0.00000 0.00043 0.00041 2.06544
A16 2.14150 -0.00003 0.00000 -0.00067 -0.00067 2.14083
A17 1.91312 -0.00007 0.00000 0.00044 0.00045 1.91357
A18 2.21569 0.00008 0.00000 -0.00041 -0.00043 2.21527
A19 1.85487 0.00005 0.00000 -0.00207 -0.00206 1.85281
A20 1.75363 -0.00009 0.00000 0.00005 0.00005 1.75368
A21 1.97072 -0.00029 0.00000 -0.00489 -0.00489 1.96583
A22 2.03526 -0.00016 0.00000 0.00016 0.00015 2.03541
A23 1.89689 0.00046 0.00000 0.00602 0.00601 1.90290
A24 1.94849 -0.00005 0.00000 -0.00041 -0.00042 1.94807
A25 1.86043 0.00002 0.00000 0.00110 0.00109 1.86152
A26 1.92047 0.00019 0.00000 -0.00262 -0.00265 1.91782
A27 1.90659 -0.00013 0.00000 0.00130 0.00130 1.90790
A28 2.02436 -0.00058 0.00000 -0.00723 -0.00723 2.01713
A29 1.84720 0.00019 0.00000 0.00313 0.00312 1.85032
A30 1.90112 0.00032 0.00000 0.00479 0.00481 1.90593
A31 1.97841 0.00037 0.00000 0.00205 0.00205 1.98046
A32 1.86817 0.00005 0.00000 0.00085 0.00085 1.86902
A33 1.88486 -0.00012 0.00000 -0.00049 -0.00049 1.88437
A34 2.00437 -0.00069 0.00000 -0.00634 -0.00633 1.99804
A35 1.87264 0.00005 0.00000 0.00097 0.00096 1.87360
A36 1.84802 0.00036 0.00000 0.00331 0.00331 1.85133
A37 2.00071 -0.00049 0.00000 -0.00247 -0.00246 1.99825
A38 1.88013 -0.00015 0.00000 -0.00228 -0.00228 1.87785
A39 1.93838 0.00018 0.00000 -0.00033 -0.00033 1.93804
A40 1.89448 0.00017 0.00000 0.00102 0.00101 1.89550
A41 1.90615 0.00019 0.00000 0.00060 0.00060 1.90675
A42 1.83606 0.00015 0.00000 0.00402 0.00402 1.84007
A43 1.95199 -0.00028 0.00000 -0.00182 -0.00183 1.95016
A44 1.86017 0.00011 0.00000 0.00186 0.00185 1.86202
A45 1.96280 -0.00017 0.00000 -0.00228 -0.00228 1.96052
A46 1.95103 -0.00022 0.00000 -0.00557 -0.00557 1.94546
A47 1.90213 0.00044 0.00000 0.00398 0.00399 1.90611
A48 1.83255 0.00013 0.00000 0.00391 0.00391 1.83646
A49 1.99115 0.00034 0.00000 -0.00002 -0.00004 1.99111
A50 1.85628 0.00027 0.00000 0.00509 0.00510 1.86137
A51 1.89167 -0.00046 0.00000 -0.00429 -0.00430 1.88737
A52 1.89754 -0.00020 0.00000 0.00021 0.00020 1.89774
A53 1.94693 -0.00023 0.00000 -0.00397 -0.00398 1.94295
A54 1.87478 0.00031 0.00000 0.00371 0.00372 1.87850
A55 2.09049 -0.00021 0.00000 -0.00292 -0.00292 2.08756
A56 2.05558 0.00037 0.00000 0.00309 0.00310 2.05868
A57 2.13507 -0.00016 0.00000 -0.00016 -0.00016 2.13491
A58 2.08833 -0.00016 0.00000 -0.00274 -0.00274 2.08559
A59 2.08754 0.00039 0.00000 0.00326 0.00326 2.09081
A60 2.10730 -0.00023 0.00000 -0.00052 -0.00052 2.10677
A61 1.88112 -0.00009 0.00000 -0.00190 -0.00190 1.87922
A62 1.95781 -0.00072 0.00000 -0.00630 -0.00634 1.95147
A63 1.88718 0.00008 0.00000 0.00070 0.00073 1.88791
A64 1.92149 -0.00016 0.00000 -0.00452 -0.00452 1.91697
A65 1.90958 0.00043 0.00000 0.00410 0.00410 1.91368
A66 1.90934 0.00030 0.00000 0.00163 0.00161 1.91095
A67 1.87654 0.00011 0.00000 0.00491 0.00490 1.88144
A68 1.94271 -0.00031 0.00000 -0.00411 -0.00413 1.93858
A69 1.90786 -0.00001 0.00000 0.00023 0.00023 1.90809
A70 1.91848 0.00006 0.00000 0.00017 0.00018 1.91867
A71 1.88493 0.00010 0.00000 0.00027 0.00027 1.88520
A72 1.94893 0.00005 0.00000 0.00044 0.00044 1.94937
A73 1.85833 0.00014 0.00000 0.00334 0.00334 1.86167
A74 1.97448 0.00035 0.00000 -0.00312 -0.00322 1.97125
A75 1.99004 -0.00085 0.00000 -0.01025 -0.01035 1.97969
A76 1.95585 -0.00004 0.00000 -0.00636 -0.00647 1.94938
A77 1.91471 -0.00029 0.00000 -0.00176 -0.00176 1.91295
A78 1.98966 -0.00071 0.00000 -0.00448 -0.00448 1.98518
A79 1.90517 -0.00017 0.00000 -0.00089 -0.00089 1.90428
A80 1.88772 0.00049 0.00000 0.00271 0.00271 1.89043
A81 1.88813 0.00029 0.00000 0.00212 0.00212 1.89024
A82 1.87567 0.00045 0.00000 0.00273 0.00272 1.87840
A83 2.05879 -0.00465 0.00000 -0.01835 -0.01835 2.04043
A84 1.93724 0.00126 0.00000 0.00495 0.00495 1.94219
A85 2.15758 -0.00199 0.00000 -0.00787 -0.00787 2.14970
A86 2.18837 0.00074 0.00000 0.00290 0.00290 2.19127
A87 1.91522 -0.00060 0.00000 -0.00322 -0.00323 1.91199
A88 1.92225 -0.00111 0.00000 -0.00701 -0.00704 1.91521
A89 1.91754 -0.00109 0.00000 -0.00692 -0.00694 1.91061
A90 1.91849 0.00096 0.00000 0.00633 0.00632 1.92480
A91 1.91431 0.00094 0.00000 0.00618 0.00617 1.92048
A92 1.87568 0.00093 0.00000 0.00485 0.00481 1.88049
A93 2.06944 -0.00458 0.00000 -0.01806 -0.01806 2.05138
A94 1.93031 0.00098 0.00000 0.00386 0.00386 1.93418
A95 2.15067 -0.00174 0.00000 -0.00687 -0.00687 2.14380
A96 2.20219 0.00076 0.00000 0.00300 0.00300 2.20519
A97 1.92981 -0.00109 0.00000 -0.00680 -0.00682 1.92298
A98 1.90888 -0.00114 0.00000 -0.00734 -0.00737 1.90151
A99 1.91426 -0.00061 0.00000 -0.00323 -0.00324 1.91102
A100 1.87741 0.00092 0.00000 0.00459 0.00456 1.88197
A101 1.92377 0.00101 0.00000 0.00685 0.00684 1.93061
A102 1.90925 0.00094 0.00000 0.00611 0.00609 1.91535
D1 -0.05018 -0.00003 0.00000 -0.00098 -0.00098 -0.05116
D2 3.06030 -0.00011 0.00000 -0.00140 -0.00140 3.05890
D3 -3.13605 0.00011 0.00000 0.00255 0.00254 -3.13351
D4 -0.02557 0.00003 0.00000 0.00212 0.00212 -0.02344
D5 0.03962 0.00013 0.00000 0.00365 0.00365 0.04327
D6 -2.98629 0.00008 0.00000 0.00016 0.00015 -2.98613
D7 3.12664 0.00000 0.00000 0.00021 0.00022 3.12685
D8 0.10073 -0.00006 0.00000 -0.00328 -0.00328 0.09744
D9 -0.04113 -0.00013 0.00000 -0.00321 -0.00321 -0.04434
D10 2.96184 -0.00007 0.00000 0.00452 0.00452 2.96636
D11 3.13187 -0.00005 0.00000 -0.00277 -0.00277 3.12909
D12 -0.14835 0.00001 0.00000 0.00496 0.00496 -0.14339
D13 0.06255 -0.00006 0.00000 -0.00206 -0.00206 0.06049
D14 -2.99566 -0.00011 0.00000 -0.00459 -0.00459 -3.00024
D15 3.08558 0.00008 0.00000 0.00187 0.00186 3.08745
D16 0.02737 0.00003 0.00000 -0.00066 -0.00066 0.02671
D17 -2.00599 -0.00037 0.00000 -0.01958 -0.01958 -2.02557
D18 1.25592 -0.00051 0.00000 -0.02349 -0.02349 1.23243
D19 -0.16162 -0.00012 0.00000 -0.00226 -0.00226 -0.16388
D20 3.14084 0.00000 0.00000 0.00176 0.00176 -3.14058
D21 2.90781 -0.00009 0.00000 0.00002 0.00001 2.90783
D22 -0.07291 0.00003 0.00000 0.00404 0.00403 -0.06888
D23 2.93779 0.00015 0.00000 -0.00204 -0.00204 2.93575
D24 -0.12561 0.00010 0.00000 -0.00445 -0.00444 -0.13005
D25 0.14739 0.00022 0.00000 0.00491 0.00491 0.15229
D26 3.09904 0.00006 0.00000 0.00023 0.00023 3.09928
D27 -2.86428 0.00022 0.00000 -0.00224 -0.00224 -2.86652
D28 0.08738 0.00006 0.00000 -0.00691 -0.00692 0.08046
D29 -3.02673 0.00013 0.00000 0.00031 0.00031 -3.02642
D30 -0.91623 -0.00008 0.00000 -0.00163 -0.00163 -0.91786
D31 1.08579 0.00011 0.00000 0.00169 0.00169 1.08749
D32 -0.02563 0.00020 0.00000 0.00820 0.00820 -0.01743
D33 2.08487 -0.00001 0.00000 0.00626 0.00626 2.09113
D34 -2.19629 0.00018 0.00000 0.00958 0.00958 -2.18671
D35 2.34830 -0.00029 0.00000 -0.00208 -0.00209 2.34621
D36 0.22062 -0.00010 0.00000 -0.00146 -0.00146 0.21916
D37 -1.85690 0.00014 0.00000 0.00117 0.00117 -1.85573
D38 -0.62382 -0.00014 0.00000 0.00218 0.00217 -0.62165
D39 -2.75150 0.00005 0.00000 0.00280 0.00280 -2.74870
D40 1.45417 0.00028 0.00000 0.00543 0.00543 1.45960
D41 1.05382 -0.00011 0.00000 0.00201 0.00201 1.05583
D42 -1.15467 0.00047 0.00000 0.01193 0.01193 -1.14274
D43 3.04226 0.00005 0.00000 0.00684 0.00684 3.04911
D44 2.99088 -0.00027 0.00000 0.00081 0.00082 2.99170
D45 0.78240 0.00032 0.00000 0.01073 0.01073 0.79313
D46 -1.30386 -0.00010 0.00000 0.00564 0.00565 -1.29821
D47 -1.07193 -0.00005 0.00000 0.00570 0.00572 -1.06621
D48 3.00277 0.00054 0.00000 0.01562 0.01564 3.01841
D49 0.91651 0.00011 0.00000 0.01053 0.01055 0.92706
D50 1.85083 -0.00022 0.00000 -0.00821 -0.00821 1.84262
D51 -0.28626 0.00016 0.00000 -0.00145 -0.00145 -0.28771
D52 -2.28527 0.00002 0.00000 -0.00605 -0.00605 -2.29132
D53 -0.14399 -0.00016 0.00000 -0.00583 -0.00584 -0.14983
D54 -2.28108 0.00022 0.00000 0.00093 0.00092 -2.28016
D55 2.00310 0.00008 0.00000 -0.00368 -0.00368 1.99942
D56 -2.33874 -0.00062 0.00000 -0.01405 -0.01405 -2.35279
D57 1.80736 -0.00025 0.00000 -0.00729 -0.00729 1.80007
D58 -0.19165 -0.00039 0.00000 -0.01189 -0.01189 -0.20354
D59 -1.11340 0.00003 0.00000 0.00549 0.00549 -1.10791
D60 3.06258 -0.00010 0.00000 0.00383 0.00384 3.06642
D61 1.01716 -0.00018 0.00000 0.00004 0.00005 1.01721
D62 0.94008 0.00022 0.00000 0.00391 0.00389 0.94397
D63 -1.16713 0.00009 0.00000 0.00225 0.00224 -1.16489
D64 3.07063 0.00001 0.00000 -0.00154 -0.00154 3.06908
D65 -3.07406 0.00035 0.00000 0.00862 0.00861 -3.06544
D66 1.10192 0.00021 0.00000 0.00697 0.00696 1.10888
D67 -0.94351 0.00013 0.00000 0.00317 0.00318 -0.94033
D68 -1.07640 0.00019 0.00000 -0.00223 -0.00223 -1.07862
D69 1.15164 -0.00040 0.00000 -0.00837 -0.00835 1.14329
D70 3.13452 -0.00003 0.00000 -0.00436 -0.00435 3.13017
D71 1.06836 0.00006 0.00000 -0.00963 -0.00962 1.05873
D72 -2.98679 -0.00054 0.00000 -0.01576 -0.01575 -3.00254
D73 -1.00391 -0.00016 0.00000 -0.01175 -0.01175 -1.01566
D74 -3.10496 0.00024 0.00000 -0.00571 -0.00571 -3.11067
D75 -0.87692 -0.00036 0.00000 -0.01184 -0.01183 -0.88875
D76 1.10596 0.00002 0.00000 -0.00783 -0.00783 1.09813
D77 -0.70527 -0.00016 0.00000 -0.00586 -0.00585 -0.71111
D78 2.44172 -0.00018 0.00000 -0.00553 -0.00551 2.43620
D79 -2.81818 0.00008 0.00000 -0.00006 -0.00007 -2.81825
D80 0.32881 0.00007 0.00000 0.00028 0.00026 0.32907
D81 1.38432 -0.00001 0.00000 -0.00290 -0.00289 1.38143
D82 -1.75188 -0.00002 0.00000 -0.00256 -0.00256 -1.75444
D83 0.53917 -0.00032 0.00000 -0.00492 -0.00491 0.53426
D84 -1.56341 0.00008 0.00000 -0.00111 -0.00111 -1.56452
D85 2.72680 -0.00029 0.00000 -0.00672 -0.00672 2.72008
D86 -1.61591 -0.00013 0.00000 -0.00259 -0.00259 -1.61850
D87 2.56470 0.00026 0.00000 0.00121 0.00121 2.56591
D88 0.57172 -0.00011 0.00000 -0.00440 -0.00440 0.56732
D89 2.61846 -0.00021 0.00000 -0.00365 -0.00364 2.61482
D90 0.51589 0.00019 0.00000 0.00015 0.00016 0.51605
D91 -1.47709 -0.00018 0.00000 -0.00545 -0.00545 -1.48254
D92 -1.12423 -0.00018 0.00000 -0.00474 -0.00472 -1.12896
D93 2.89688 0.00033 0.00000 0.01673 0.01672 2.91360
D94 1.08852 -0.00015 0.00000 -0.00596 -0.00593 1.08259
D95 -1.17355 0.00036 0.00000 0.01551 0.01552 -1.15803
D96 -3.13193 -0.00023 0.00000 -0.00614 -0.00612 -3.13805
D97 0.88918 0.00028 0.00000 0.01534 0.01533 0.90451
D98 -0.59909 -0.00015 0.00000 -0.00307 -0.00308 -0.60217
D99 1.49252 -0.00001 0.00000 0.00066 0.00065 1.49317
D100 -2.77951 0.00027 0.00000 0.00547 0.00546 -2.77404
D101 1.48523 -0.00035 0.00000 -0.00577 -0.00575 1.47948
D102 -2.70634 -0.00022 0.00000 -0.00204 -0.00202 -2.70837
D103 -0.69518 0.00006 0.00000 0.00278 0.00279 -0.69240
D104 -2.78022 -0.00005 0.00000 -0.00177 -0.00177 -2.78199
D105 -0.68861 0.00009 0.00000 0.00196 0.00196 -0.68665
D106 1.32255 0.00036 0.00000 0.00678 0.00677 1.32932
D107 0.26399 -0.00012 0.00000 0.00360 0.00360 0.26759
D108 -1.87371 0.00029 0.00000 0.00801 0.00800 -1.86571
D109 2.34967 -0.00020 0.00000 0.00380 0.00380 2.35347
D110 0.75182 0.00031 0.00000 0.00628 0.00628 0.75811
D111 -2.45681 0.00031 0.00000 0.00656 0.00656 -2.45025
D112 -1.31643 -0.00011 0.00000 -0.00028 -0.00028 -1.31670
D113 1.75812 -0.00011 0.00000 0.00000 0.00000 1.75812
D114 2.90255 -0.00022 0.00000 -0.00261 -0.00261 2.89995
D115 -0.30608 -0.00023 0.00000 -0.00233 -0.00233 -0.30841
D116 -2.46607 -0.00038 0.00000 -0.02296 -0.02295 -2.48902
D117 1.61078 -0.00032 0.00000 -0.01699 -0.01700 1.59378
D118 -0.46701 -0.00013 0.00000 -0.01727 -0.01727 -0.48428
D119 -0.05047 -0.00008 0.00000 -0.00102 -0.00102 -0.05149
D120 3.08566 -0.00007 0.00000 -0.00134 -0.00134 3.08432
D121 -3.12186 -0.00010 0.00000 -0.00143 -0.00143 -3.12329
D122 0.01428 -0.00008 0.00000 -0.00175 -0.00175 0.01253
D123 -0.86826 -0.00016 0.00000 -0.01296 -0.01297 -0.88123
D124 -2.94901 -0.00009 0.00000 -0.01090 -0.01090 -2.95991
D125 1.30039 -0.00028 0.00000 -0.01517 -0.01517 1.28522
D126 1.22595 -0.00024 0.00000 -0.01336 -0.01337 1.21258
D127 -0.85480 -0.00016 0.00000 -0.01130 -0.01131 -0.86610
D128 -2.88859 -0.00035 0.00000 -0.01557 -0.01558 -2.90416
D129 -3.00572 0.00031 0.00000 -0.00410 -0.00409 -3.00981
D130 1.19672 0.00039 0.00000 -0.00203 -0.00202 1.19470
D131 -0.83707 0.00020 0.00000 -0.00630 -0.00629 -0.84336
D132 0.97440 0.00055 0.00000 0.01577 0.01579 0.99019
D133 -3.02944 -0.00036 0.00000 -0.00728 -0.00728 -3.03672
D134 3.06877 0.00042 0.00000 0.01377 0.01377 3.08255
D135 -0.93507 -0.00050 0.00000 -0.00929 -0.00930 -0.94436
D136 -1.17695 0.00067 0.00000 0.01823 0.01824 -1.15870
D137 1.10240 -0.00025 0.00000 -0.00482 -0.00483 1.09757
D138 -0.88982 -0.00011 0.00000 -0.00998 -0.00995 -0.89976
D139 1.22995 -0.00018 0.00000 -0.01088 -0.01084 1.21911
D140 -2.95592 -0.00019 0.00000 -0.01099 -0.01095 -2.96687
D141 3.12201 0.00019 0.00000 0.00961 0.00957 3.13158
D142 -1.04141 0.00012 0.00000 0.00872 0.00868 -1.03272
D143 1.05591 0.00011 0.00000 0.00861 0.00857 1.06448
D144 3.13790 0.00003 0.00000 0.00255 0.00253 3.14043
D145 -0.00544 -0.00004 0.00000 -0.00296 -0.00295 -0.00839
D146 -3.10757 -0.00005 0.00000 -0.00391 -0.00392 -3.11149
D147 -0.99333 0.00005 0.00000 -0.00262 -0.00263 -0.99596
D148 1.06954 -0.00015 0.00000 -0.00515 -0.00515 1.06440
D149 0.03581 0.00003 0.00000 0.00173 0.00173 0.03755
D150 2.15005 0.00013 0.00000 0.00302 0.00302 2.15308
D151 -2.07026 -0.00007 0.00000 0.00049 0.00050 -2.06975
D152 -3.07689 -0.00020 0.00000 -0.00771 -0.00771 -3.08460
D153 0.05912 -0.00021 0.00000 -0.00910 -0.00910 0.05002
D154 -0.86384 0.00010 0.00000 -0.00068 -0.00069 -0.86453
D155 1.20041 -0.00013 0.00000 -0.00366 -0.00365 1.19676
D156 -2.98893 -0.00005 0.00000 -0.00267 -0.00267 -2.99160
D157 2.28354 0.00012 0.00000 0.00080 0.00079 2.28433
D158 -1.93540 -0.00011 0.00000 -0.00218 -0.00217 -1.93757
D159 0.15844 -0.00003 0.00000 -0.00119 -0.00119 0.15726
Item Value Threshold Converged?
Maximum Force 0.012170 0.000450 NO
RMS Force 0.002085 0.000300 NO
Maximum Displacement 0.139047 0.001800 NO
RMS Displacement 0.031392 0.001200 NO
Predicted change in Energy=-1.769151D-03
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.015193 0.018642 0.016670
2 6 0 0.021795 0.018642 1.410053
3 6 0 1.206770 0.014302 -0.707971
4 6 0 2.396408 -0.042733 -0.006421
5 6 0 1.232199 -0.047562 2.115340
6 6 0 2.384361 -0.165500 1.368090
7 6 0 3.793476 -0.203456 1.883530
8 6 0 3.833356 0.750215 3.093786
9 6 0 2.827519 0.198114 4.125224
10 6 0 1.362272 0.163368 3.604455
11 6 0 4.568241 0.246428 0.619216
12 6 0 5.071593 1.689347 0.745127
13 6 0 4.149287 2.596288 1.512322
14 6 0 3.588360 2.163139 2.639982
15 8 0 3.652755 0.096089 -0.509420
16 6 0 4.218640 -1.606473 2.337795
17 6 0 3.385873 -2.096698 3.515307
18 7 0 3.342873 -1.099409 4.578372
19 6 0 2.672599 -1.604923 5.760687
20 1 0 2.668710 -0.833156 6.539701
21 1 0 1.627612 -1.921431 5.579483
22 1 0 3.222010 -2.474985 6.140512
23 1 0 -0.923770 0.077594 -0.531633
24 1 0 -0.922555 0.100582 1.947058
25 1 0 3.837115 -3.009145 3.924196
26 1 0 2.370237 -2.371616 3.170814
27 1 0 5.278073 -1.566940 2.625712
28 1 0 4.123970 -2.312763 1.503125
29 1 0 2.847276 0.856158 5.002974
30 1 0 4.822285 0.690110 3.571980
31 1 0 2.959421 2.822985 3.238250
32 1 0 4.016613 3.614495 1.149778
33 1 0 6.035654 1.641704 1.269021
34 1 0 5.412473 -0.410746 0.393572
35 8 0 5.319348 2.193528 -0.577004
36 1 0 0.881214 1.120479 3.847466
37 6 0 6.386394 2.999498 -0.731626
38 6 0 6.526601 3.448703 -2.152947
39 1 0 0.798580 -0.596201 4.160689
40 8 0 7.118544 3.312055 0.181174
41 1 0 7.416205 4.074506 -2.252384
42 1 0 6.600695 2.575547 -2.811467
43 8 0 1.176647 0.201669 -2.087825
44 6 0 1.599887 -0.826724 -2.871587
45 1 0 5.634518 4.014427 -2.447148
46 6 0 1.579068 -0.438136 -4.315207
47 8 0 1.944776 -1.891272 -2.423089
48 1 0 0.612017 0.007605 -4.572665
49 1 0 2.354861 0.317234 -4.492047
50 1 0 1.773443 -1.318107 -4.932368
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.393399 0.000000
3 C 1.394625 2.426976 0.000000
4 C 2.382118 2.765674 1.382267 0.000000
5 C 2.426913 1.402459 2.824104 2.420181 0.000000
6 C 2.733717 2.370104 2.393550 1.380036 1.378322
7 C 4.220180 3.807767 3.668017 2.355748 2.576467
8 C 4.958046 4.230621 4.679090 3.507830 2.891336
9 C 4.982129 3.908510 5.101018 4.161052 2.577797
10 C 3.835071 2.575505 4.317803 3.761694 1.509594
11 C 4.598391 4.620334 3.621436 2.278573 3.667969
12 C 5.374857 5.360396 4.455797 3.274377 4.431172
13 C 5.096270 4.867331 4.500529 3.513346 3.982835
14 C 4.924242 4.339583 4.636621 3.645555 3.273216
15 O 3.676225 4.107828 2.455392 1.360400 3.573387
16 C 5.069280 4.595130 4.579844 3.355766 3.376170
17 C 5.298737 4.497086 5.200086 4.195281 3.285906
18 N 5.756095 4.724177 5.809364 4.799238 3.409964
19 C 6.533874 5.347031 6.827451 5.981326 4.217663
20 H 7.093423 5.834810 7.442056 6.599290 4.717594
21 H 6.108082 4.871003 6.592135 5.943305 3.958285
22 H 7.348694 6.231917 7.560388 6.662001 5.104287
23 H 1.088927 2.160489 2.138762 3.363615 3.416187
24 H 2.147670 1.089442 3.404504 3.853846 2.166386
25 H 6.248468 5.481339 6.125106 5.130788 4.339185
26 H 4.605236 3.785340 4.700132 3.939442 2.794707
27 H 6.084331 5.623198 5.494477 4.189907 4.351791
28 H 4.952479 4.719317 4.337538 3.227419 3.724015
29 H 5.795288 4.646919 6.001240 5.109338 3.429812
30 H 6.016580 5.307495 5.643283 4.384848 3.943942
31 H 5.187619 4.453795 5.151033 4.365457 3.533307
32 H 5.497769 5.381122 4.930298 4.163794 4.700631
33 H 6.359927 6.230628 5.465808 4.208111 5.161691
34 H 5.427436 5.502456 4.368294 3.064649 4.535535
35 O 5.763388 6.061567 4.656122 3.724246 5.382935
36 H 4.079097 2.809559 4.699108 4.301316 2.118435
37 C 7.073729 7.347136 5.978332 5.069623 6.629895
38 C 7.672743 8.171462 6.494895 5.818607 7.646753
39 H 4.261998 2.923598 4.923737 4.497131 2.161592
40 O 7.831425 7.919631 6.827504 5.795547 7.048197
41 H 8.739201 9.194607 7.578097 6.869816 8.620348
42 H 7.609531 8.224411 6.330805 5.692074 7.744345
43 O 2.410679 3.688135 1.392843 2.424829 4.210915
44 C 3.401166 4.640848 2.354379 3.075429 5.060804
45 H 7.322125 7.896009 6.215359 5.736118 7.529706
46 C 4.628121 5.950828 3.654512 4.403410 6.451729
47 O 3.650136 4.694530 2.667864 3.075932 4.950190
48 H 4.627992 6.011772 3.910196 4.902771 6.716925
49 H 5.088392 6.353514 3.965994 4.500238 6.712005
50 H 5.419531 6.714274 4.465642 5.126365 7.181742
6 7 8 9 10
6 C 0.000000
7 C 1.500907 0.000000
8 C 2.432313 1.541363 0.000000
9 C 2.816095 2.473767 1.542851 0.000000
10 C 2.480755 3.001149 2.590642 1.555428 0.000000
11 C 2.345171 1.549563 2.630087 3.914657 4.381414
12 C 3.324118 2.551911 2.816274 4.322581 4.925793
13 C 3.280738 2.846571 2.451290 3.784913 4.250126
14 C 2.913740 2.493003 1.504100 2.578012 3.144004
15 O 2.280855 2.415728 3.666551 4.708647 4.709013
16 C 2.526125 1.534789 2.504785 2.895973 3.591045
17 C 3.056647 2.532430 2.912531 2.439246 3.034931
18 N 3.478051 2.875404 2.421917 1.467822 2.542813
19 C 4.631407 4.272332 3.742512 2.439198 3.081095
20 H 5.222276 4.831308 3.967088 2.630292 3.363853
21 H 4.625125 4.615459 4.263999 2.836744 2.884012
22 H 5.367624 4.858838 4.478638 3.370826 4.105011
23 H 3.822535 5.307015 6.018831 5.981054 4.726581
24 H 3.367744 4.726248 4.935149 4.337853 2.823356
25 H 4.090292 3.469598 3.849985 3.368414 4.036325
26 H 2.849028 2.895449 3.448548 2.779122 2.762279
27 H 3.452421 2.148010 2.770471 3.371820 4.391514
28 H 2.766805 2.168665 3.463596 3.854957 4.263073
29 H 3.804005 3.427683 2.151413 1.097205 2.154310
30 H 3.395978 2.169740 1.100119 2.127729 3.500029
31 H 3.572007 3.419102 2.254109 2.773818 3.123868
32 H 4.123138 3.894218 3.466532 4.683896 4.998124
33 H 4.075259 2.968097 2.995769 4.531443 5.429570
34 H 3.190500 2.209999 3.336554 4.580166 5.200336
35 O 4.238225 3.758730 4.214976 5.683471 6.104474
36 H 3.171829 3.753814 3.069246 2.171638 1.098423
37 C 5.517453 4.880695 5.119673 6.640959 7.217134
38 C 6.528270 6.091090 6.485646 7.979033 8.403058
39 H 3.240187 3.782737 3.487260 2.179171 1.097310
40 O 5.992882 5.129611 5.083187 6.607954 7.400523
41 H 7.510322 6.966414 7.243566 8.761070 9.287070
42 H 6.539076 6.135661 6.772150 8.246619 8.626920
43 O 3.679231 4.773216 5.848770 6.428637 5.695435
44 C 4.362050 5.273655 6.562073 7.177238 6.555598
45 H 6.526205 6.319395 6.678414 8.101825 8.348931
46 C 5.746538 6.586579 7.834997 8.555952 7.945430
47 O 4.188624 4.981304 6.401571 6.930020 6.394697
48 H 6.201915 7.200603 8.348830 8.977640 8.212943
49 H 5.880061 6.556578 7.740690 8.631046 8.158569
50 H 6.434089 7.195794 8.540512 9.243915 8.674167
11 12 13 14 15
11 C 0.000000
12 C 1.533373 0.000000
13 C 2.548530 1.503922 0.000000
14 C 2.952532 2.452536 1.331868 0.000000
15 O 1.461006 2.474967 3.253457 3.767701 0.000000
16 C 2.551269 3.758531 4.283622 3.833869 3.365350
17 C 3.908398 4.984947 5.159348 4.353552 4.591076
18 N 4.357490 5.045731 4.869203 3.802873 5.235540
19 C 5.784089 6.462449 6.154624 4.977521 6.570267
20 H 6.310773 6.761210 6.263204 5.003134 7.177879
21 H 6.160451 6.947641 6.581065 5.400825 6.726539
22 H 6.301042 7.062068 6.928044 5.822381 7.142658
23 H 5.613835 6.338157 6.021418 5.896435 4.576616
24 H 5.650954 6.316536 5.669314 5.008257 5.193050
25 H 4.696402 5.805708 6.110276 5.335130 5.416034
26 H 4.265680 5.447266 5.531337 4.725422 4.612868
27 H 2.796102 3.765985 4.454914 4.094975 3.903380
28 H 2.743743 4.182037 4.909125 4.648981 3.174106
29 H 4.748772 4.875557 4.111926 2.800204 5.622544
30 H 2.996699 3.008609 2.885936 2.135651 4.287014
31 H 4.010771 3.458622 2.108553 1.090360 4.686331
32 H 3.453935 2.232245 1.088938 2.123803 3.906982
33 H 2.126580 1.098248 2.128100 2.853187 3.351117
34 H 1.093398 2.156427 3.448114 3.872806 2.041785
35 O 2.405474 1.436528 2.428280 3.653251 2.679804
36 H 4.977925 5.244750 4.279160 3.142260 5.264339
37 C 3.565087 2.371918 3.194140 4.460519 3.993988
38 C 4.666329 3.689337 4.451116 5.766983 4.711707
39 H 5.240458 5.928611 5.332266 4.208251 5.516838
40 O 4.011732 2.672308 3.331781 4.452857 4.778184
41 H 5.568768 4.491243 5.199125 6.499305 5.747111
42 H 4.617927 3.971506 4.970411 6.241998 4.487481
43 O 4.339699 5.040775 5.247081 5.658258 2.938302
44 C 4.706218 5.609276 6.118424 6.578046 3.262772
45 H 4.973666 3.989173 4.460318 5.787307 4.799536
46 C 5.809674 6.506219 7.055059 7.692758 4.366874
47 O 4.550599 5.712741 6.362824 6.691361 3.244831
48 H 6.531797 7.141078 7.499376 8.094888 5.075813
49 H 5.570375 6.057336 6.668321 7.469586 4.194609
50 H 6.409271 7.221947 7.905767 8.529565 5.009414
16 17 18 19 20
16 C 0.000000
17 C 1.523272 0.000000
18 N 2.458509 1.458266 0.000000
19 C 3.755854 2.406727 1.450063 0.000000
20 H 4.544922 3.355267 2.090980 1.096586 0.000000
21 H 4.161870 2.717171 2.149433 1.106801 1.786126
22 H 4.025946 2.657377 2.084970 1.096871 1.777947
23 H 6.124874 6.299071 6.760306 7.440298 7.983680
24 H 5.431261 5.084289 5.153413 5.511592 5.904356
25 H 2.151678 1.096982 2.078296 2.588560 3.597356
26 H 2.167016 1.107145 2.132077 2.717846 3.715555
27 H 1.098570 2.156953 2.788631 4.076520 4.760937
28 H 1.097489 2.154148 3.396982 4.553500 5.447395
29 H 3.879224 3.350015 2.061589 2.581000 2.290676
30 H 2.676172 3.135729 2.530586 3.831289 3.970591
31 H 4.692180 4.945898 4.162708 5.104050 4.934719
32 H 5.358237 6.213798 5.867714 7.092897 7.116860
33 H 3.872269 5.103214 5.071151 6.482731 6.726165
34 H 2.575850 4.085924 4.719115 6.143199 6.744002
35 O 4.914023 6.236296 6.428670 7.848557 8.175218
36 H 4.566595 4.090706 3.394392 3.781177 3.776237
37 C 5.944364 7.280851 7.366148 8.783115 9.021230
38 C 7.144805 8.529053 8.725371 10.149782 10.429753
39 H 4.005047 3.059754 2.626995 2.662604 3.035331
40 O 6.103472 7.369117 7.283684 8.664529 8.798559
41 H 7.972935 9.359146 9.487922 10.907201 11.132143
42 H 7.048289 8.496648 8.872904 10.314461 10.701593
43 O 5.666500 6.446570 7.129062 8.191508 8.816537
44 C 5.882477 6.752407 7.655994 8.733411 9.471788
45 H 7.516310 8.829107 8.986706 10.378759 10.632898
46 C 7.252227 8.205628 9.090877 10.202002 10.916610
47 O 5.283710 6.114206 7.183466 8.221066 9.054021
48 H 7.960367 8.805547 9.613768 10.659475 11.332323
49 H 7.336284 8.426611 9.233393 10.436197 11.096006
50 H 7.675768 8.635355 9.641842 10.734625 11.517163
21 22 23 24 25
21 H 0.000000
22 H 1.778561 0.000000
23 H 6.917470 8.259581 0.000000
24 H 4.877130 6.433973 2.478798 0.000000
25 H 2.967322 2.361301 7.214458 6.019463 0.000000
26 H 2.560438 3.091166 5.527859 4.295558 1.767981
27 H 4.709171 4.172022 7.150956 6.456700 2.417101
28 H 4.796002 4.727072 5.944218 5.611481 2.535512
29 H 3.087870 3.539906 6.742316 4.911328 4.133294
30 H 4.588698 4.379049 7.087451 5.999258 3.844361
31 H 5.455691 6.046533 6.068637 4.914101 5.937559
32 H 7.481716 7.913317 6.304300 6.113806 7.183469
33 H 7.120873 6.971022 7.356791 7.159013 5.789121
34 H 6.595529 6.487413 6.422028 6.542732 4.658190
35 O 8.274305 8.445050 6.592098 7.050721 7.037445
36 H 3.579135 4.864643 4.849957 2.811640 5.079079
37 C 9.310834 9.338606 7.875024 8.306611 8.017437
38 C 10.612676 10.714096 8.336729 9.138374 9.266541
39 H 2.111044 3.650006 5.043647 2.889286 3.887277
40 O 9.310286 9.175321 8.697622 8.836921 8.045841
41 H 11.436660 11.442369 9.406991 10.147035 10.056746
42 H 10.740689 10.819488 8.249545 9.239497 9.175801
43 O 7.968597 8.891205 2.617036 4.549412 7.316544
44 C 8.521721 9.304084 3.558373 5.517423 7.480028
45 H 10.757160 11.030892 7.885365 8.810360 9.651697
46 C 10.005369 10.778222 4.565699 6.764932 8.921694
47 O 8.008911 8.677979 3.960126 5.593502 6.717039
48 H 10.383579 11.302543 4.323595 6.698533 9.575943
49 H 10.342931 11.027227 5.147011 7.228449 9.170333
50 H 10.530160 11.226994 5.346906 7.523801 9.249707
26 27 28 29 30
26 H 0.000000
27 H 3.065966 0.000000
28 H 2.420791 1.774375 0.000000
29 H 3.742046 4.175112 4.890906 0.000000
30 H 3.943050 2.489466 3.712823 2.444582 0.000000
31 H 5.228343 5.002278 5.544613 2.644851 2.851454
32 H 6.529063 5.533256 5.938751 4.880870 3.881777
33 H 5.758371 3.565099 4.398539 4.972449 2.771536
34 H 4.562158 2.517399 2.551277 5.425115 3.415037
35 O 6.601813 4.939657 5.105147 6.247869 4.440879
36 H 3.856135 5.295968 5.272434 2.295749 3.974060
37 C 7.759344 5.775158 6.191348 7.071415 5.128424
38 C 8.915935 7.039252 7.234222 8.453752 6.579461
39 H 2.569447 4.833668 4.589930 2.648763 4.265135
40 O 7.986769 5.759139 6.507964 6.893832 4.862608
41 H 9.819642 7.758437 8.108012 9.158226 7.218433
42 H 8.840751 6.962215 6.974628 8.837984 6.889558
43 O 5.974926 6.493620 5.282424 7.314287 6.750011
44 C 6.284166 6.655619 5.264733 8.148423 7.362349
45 H 9.110355 7.550670 7.610502 8.558488 6.923923
46 C 7.772053 7.945639 6.621460 9.492737 8.602273
47 O 5.630586 6.058585 4.510177 7.969273 7.133334
48 H 8.289360 8.721691 7.391424 9.869615 9.193879
49 H 8.120935 7.921980 6.781498 9.523043 8.441312
50 H 8.193143 8.334801 6.923141 10.227002 9.254853
31 32 33 34 35
31 H 0.000000
32 H 2.471003 0.000000
33 H 3.838814 2.825358 0.000000
34 H 4.956477 4.326989 2.316747 0.000000
35 O 4.530081 2.588057 2.055582 2.780815 0.000000
36 H 2.754744 4.829944 5.786908 5.899690 6.358019
37 C 5.247401 3.087679 2.443197 3.720800 1.346136
38 C 6.494713 4.151568 3.900787 4.756194 2.348727
39 H 4.148609 6.095185 6.387245 5.959326 7.117982
40 O 5.184902 3.263684 2.268509 4.100614 2.250120
41 H 7.181664 4.831516 4.497193 5.579741 3.277467
42 H 7.065351 4.842350 4.223946 4.538953 2.603961
43 O 6.198117 5.494986 6.078822 4.947182 4.838601
44 C 7.245606 6.460369 6.550862 5.036875 5.312383
45 H 6.395266 3.964271 4.427261 5.263188 2.629152
46 C 8.342361 7.227137 7.441135 6.071931 5.906734
47 O 7.436699 6.882686 6.545906 4.706428 5.610825
48 H 8.628271 7.572800 8.137040 6.919747 6.550002
49 H 8.148728 6.742666 6.963646 5.809321 5.257016
50 H 9.236567 8.145850 8.086047 6.513945 6.623761
36 37 38 39 40
36 H 0.000000
37 C 7.403094 0.000000
38 C 8.561306 1.497196 0.000000
39 H 1.746977 8.251512 9.435754 0.000000
40 O 7.559695 1.211173 2.411885 8.429290 0.000000
41 H 9.414911 2.128112 1.092206 10.331310 2.567516
42 H 8.897813 2.133401 1.096148 9.609135 3.125142
43 O 6.013250 6.067008 6.258552 6.310583 7.080183
44 C 7.032337 6.490766 6.562638 7.081535 7.543501
45 H 8.401845 2.130356 1.096545 9.397217 3.098990
46 C 8.339395 6.911567 6.652891 8.513222 8.060221
47 O 7.037164 6.819725 7.041408 6.807137 7.786185
48 H 8.497620 7.553041 7.257995 8.756190 8.709378
49 H 8.506721 6.130951 5.716721 8.838903 7.314412
50 H 9.155777 7.587309 7.282868 9.173614 8.726787
41 42 43 44 45
41 H 0.000000
42 H 1.795692 0.000000
43 O 7.345614 5.964835 0.000000
44 C 7.631187 6.048730 1.360517 0.000000
45 H 1.793308 1.771046 5.876976 6.316259 0.000000
46 C 7.661028 6.046508 2.352131 1.495149 6.305682
47 O 8.096678 6.463814 2.254513 1.205555 6.963624
48 H 8.259563 6.749846 2.555562 2.136740 6.767419
49 H 6.689573 5.094255 2.679893 2.122384 5.348551
50 H 8.252476 6.554474 3.279833 2.125652 7.037054
46 47 48 49 50
46 C 0.000000
47 O 2.413598 0.000000
48 H 1.095517 3.162698 0.000000
49 H 1.097137 3.053891 1.771970 0.000000
50 H 1.092253 2.579603 1.798835 1.790605 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.055885 -2.978000 -1.442074
2 6 0 -1.244522 -2.516551 -1.635899
3 6 0 0.958494 -2.271673 -0.647480
4 6 0 0.512522 -1.126946 -0.013940
5 6 0 -1.692795 -1.358817 -0.983523
6 6 0 -0.810848 -0.749409 -0.117173
7 6 0 -1.035397 0.518372 0.654211
8 6 0 -1.870653 1.435142 -0.261037
9 6 0 -3.192371 0.691454 -0.544551
10 6 0 -2.995471 -0.659894 -1.289161
11 6 0 0.429012 0.950003 0.919445
12 6 0 0.842622 2.130419 0.032440
13 6 0 0.223881 2.114441 -1.338212
14 6 0 -1.067086 1.816379 -1.473990
15 8 0 1.263610 -0.223253 0.671547
16 6 0 -1.802086 0.285370 1.963209
17 6 0 -3.208626 -0.241399 1.709211
18 7 0 -3.909007 0.583752 0.731902
19 6 0 -5.293695 0.179696 0.583378
20 1 0 -5.789316 0.827285 -0.149760
21 1 0 -5.418967 -0.871330 0.259867
22 1 0 -5.806376 0.294142 1.546283
23 1 0 0.407025 -3.872597 -1.954088
24 1 0 -1.901340 -3.048298 -2.323445
25 1 0 -3.779945 -0.217085 2.645359
26 1 0 -3.163219 -1.301272 1.392383
27 1 0 -1.857317 1.240821 2.502578
28 1 0 -1.253490 -0.425107 2.594673
29 1 0 -3.810037 1.331843 -1.186617
30 1 0 -2.147129 2.345854 0.290711
31 1 0 -1.546690 1.851287 -2.452584
32 1 0 0.844498 2.412377 -2.181926
33 1 0 0.522476 3.042743 0.553323
34 1 0 0.602336 1.209353 1.967402
35 8 0 2.277037 2.152642 -0.042204
36 1 0 -3.025344 -0.471540 -2.370902
37 6 0 2.867910 3.362129 -0.051777
38 6 0 4.357912 3.238329 -0.130283
39 1 0 -3.851640 -1.314569 -1.083088
40 8 0 2.248962 4.402350 -0.009571
41 1 0 4.809075 4.232686 -0.105354
42 1 0 4.723754 2.633944 0.707821
43 8 0 2.298313 -2.651316 -0.619779
44 6 0 2.800821 -3.099151 0.562565
45 1 0 4.633508 2.723916 -1.058634
46 6 0 4.262692 -3.389138 0.442931
47 8 0 2.126350 -3.224255 1.553927
48 1 0 4.453482 -4.012532 -0.437487
49 1 0 4.803575 -2.444044 0.308942
50 1 0 4.610752 -3.888004 1.350128
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
Initial guess from the checkpoint file: "heroin59.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999993 -0.000639 0.000247 0.003545 Ang= -0.41 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 32947788.
NFock= 21 Conv=0.27D-08 -V/T= 2.0056
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000412336 0.000247736 -0.000077681
2 6 -0.000542313 -0.000027898 0.000278443
3 6 -0.000247834 0.000649678 -0.000637688
4 6 0.000706504 -0.000210055 -0.000745532
5 6 -0.000286417 0.000091420 0.000334614
6 6 -0.000376769 -0.000444944 -0.000030728
7 6 0.001035972 -0.000054841 0.000187091
8 6 -0.000475423 -0.000065461 0.000037291
9 6 0.000095401 0.000355577 -0.000317032
10 6 0.000150000 0.000384692 0.000119782
11 6 -0.000941806 0.000640423 -0.000741649
12 6 -0.000462163 -0.000274639 -0.001644166
13 6 0.000536296 0.000581733 0.000070403
14 6 -0.000196610 0.000452759 0.000821334
15 8 -0.000097066 -0.000176283 0.001226045
16 6 -0.000703444 -0.000530974 -0.000159912
17 6 0.001301226 0.000006649 0.000173045
18 7 -0.000949999 -0.000840901 0.000507612
19 6 0.000817466 -0.000063521 0.000263371
20 1 -0.000135956 -0.000197999 0.000277824
21 1 0.000112401 -0.000241502 0.000292845
22 1 -0.000258918 -0.000092508 0.000300671
23 1 0.000012331 0.000030815 -0.000047203
24 1 -0.000022058 0.000027302 0.000060158
25 1 -0.000317949 -0.000280873 -0.000032522
26 1 -0.000000744 -0.000198716 0.000054301
27 1 0.000072986 -0.000198935 0.000054774
28 1 0.000277021 -0.000052651 -0.000137988
29 1 0.000234236 0.000263332 0.000101192
30 1 0.000226294 0.000193508 0.000084487
31 1 -0.000082499 -0.000058224 0.000032367
32 1 -0.000059230 -0.000053715 -0.000043259
33 1 -0.000301672 -0.000004250 0.000197865
34 1 0.000226583 -0.000079005 0.000111096
35 8 0.001389626 -0.000595331 0.000848991
36 1 -0.000349853 -0.000118664 0.000052621
37 6 -0.001145157 0.000563917 -0.000267936
38 6 0.000735883 0.000302081 -0.000222089
39 1 -0.000219410 0.000388114 -0.000253134
40 8 0.000953426 0.000539977 -0.000084261
41 1 -0.000154105 -0.000057693 -0.000162159
42 1 -0.000064312 0.000056507 -0.000103095
43 8 -0.000320547 -0.000678824 0.000168019
44 6 0.000164128 0.000744869 0.000270119
45 1 -0.000022376 -0.000078293 -0.000042316
46 6 0.000037570 -0.000559772 -0.000607671
47 8 0.000051083 -0.000655988 -0.000415840
48 1 0.000069541 0.000077370 -0.000046034
49 1 -0.000071653 0.000076923 -0.000046670
50 1 0.000012638 0.000217079 -0.000059797
-------------------------------------------------------------------
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2
DE= -1.48D-03 DEPred=-1.77D-03 R= 8.35D-01
TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 5.0454D-01 4.1123D-01
Trust test= 8.35D-01 RLast= 1.37D-01 DXMaxT set to 4.11D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00499 0.00632 0.00677 0.00706 0.00751
Eigenvalues --- 0.00925 0.01034 0.01050 0.01066 0.01081
Eigenvalues --- 0.01275 0.01276 0.01382 0.01464 0.01700
Eigenvalues --- 0.01772 0.01789 0.01865 0.02031 0.02091
Eigenvalues --- 0.02092 0.02105 0.02126 0.02206 0.02259
Eigenvalues --- 0.02296 0.02939 0.03477 0.03663 0.03832
Eigenvalues --- 0.04155 0.04215 0.04319 0.04709 0.04948
Eigenvalues --- 0.05009 0.05380 0.05603 0.05636 0.05822
Eigenvalues --- 0.06061 0.06415 0.06713 0.06928 0.07093
Eigenvalues --- 0.07386 0.07403 0.07521 0.07585 0.07611
Eigenvalues --- 0.07774 0.08111 0.08181 0.08456 0.09184
Eigenvalues --- 0.09334 0.09646 0.10421 0.10883 0.12367
Eigenvalues --- 0.13937 0.14857 0.15732 0.15942 0.15973
Eigenvalues --- 0.15975 0.15993 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16085 0.16982 0.17782 0.19431 0.21685
Eigenvalues --- 0.22235 0.22519 0.23058 0.24159 0.24605
Eigenvalues --- 0.24806 0.24844 0.25000 0.25000 0.25000
Eigenvalues --- 0.25000 0.25120 0.25660 0.26064 0.26842
Eigenvalues --- 0.27299 0.28065 0.28548 0.29503 0.29929
Eigenvalues --- 0.30974 0.31736 0.32007 0.32924 0.32986
Eigenvalues --- 0.33639 0.33836 0.33866 0.33952 0.33992
Eigenvalues --- 0.34011 0.34037 0.34069 0.34093 0.34111
Eigenvalues --- 0.34132 0.34151 0.34188 0.34197 0.34248
Eigenvalues --- 0.34326 0.34508 0.34583 0.34728 0.34800
Eigenvalues --- 0.34944 0.35117 0.35137 0.35229 0.37472
Eigenvalues --- 0.38997 0.39371 0.41141 0.44522 0.45176
Eigenvalues --- 0.45571 0.45872 0.47271 0.48438 0.51251
Eigenvalues --- 0.54057 0.54816 0.96190 0.98687
RFO step: Lambda=-1.88508336D-04 EMin= 4.99316853D-03
Quartic linear search produced a step of -0.13591.
R1 2.63314 0.00078 0.00151 -0.00074 0.00078 2.63392
R2 2.63546 0.00076 0.00156 -0.00078 0.00078 2.63624
R3 2.05777 0.00002 -0.00064 0.00095 0.00031 2.05808
R4 2.65026 0.00063 0.00163 -0.00111 0.00052 2.65078
R5 2.05875 0.00005 -0.00054 0.00089 0.00035 2.05909
R6 2.61211 0.00105 0.00183 -0.00062 0.00121 2.61332
R7 2.63209 0.00063 0.00161 -0.00108 0.00053 2.63262
R8 2.60789 0.00081 0.00176 -0.00077 0.00098 2.60887
R9 2.57078 -0.00025 0.00143 -0.00248 -0.00104 2.56974
R10 2.60465 0.00052 0.00185 -0.00131 0.00054 2.60519
R11 2.85272 0.00051 0.00181 -0.00096 0.00085 2.85356
R12 2.83630 0.00096 0.00203 0.00035 0.00239 2.83869
R13 2.91275 0.00048 0.00277 -0.00244 0.00033 2.91308
R14 2.92825 0.00073 0.00266 -0.00179 0.00087 2.92912
R15 2.90033 0.00093 0.00298 -0.00099 0.00198 2.90231
R16 2.91557 0.00068 0.00268 -0.00265 0.00003 2.91560
R17 2.84234 0.00064 0.00164 -0.00026 0.00138 2.84372
R18 2.07892 0.00023 0.00005 0.00052 0.00057 2.07949
R19 2.93933 0.00094 0.00272 -0.00124 0.00148 2.94081
R20 2.77378 0.00203 0.00258 0.00111 0.00369 2.77747
R21 2.07342 0.00024 -0.00017 0.00085 0.00069 2.07410
R22 2.07572 0.00006 0.00005 0.00010 0.00014 2.07586
R23 2.07362 -0.00028 -0.00003 -0.00069 -0.00071 2.07290
R24 2.89766 0.00085 0.00269 -0.00132 0.00137 2.89903
R25 2.76090 -0.00035 0.00192 -0.00381 -0.00189 2.75901
R26 2.06622 0.00020 -0.00037 0.00102 0.00065 2.06687
R27 2.84200 0.00071 0.00173 -0.00063 0.00110 2.84310
R28 2.07539 -0.00017 -0.00029 -0.00002 -0.00031 2.07508
R29 2.71464 0.00057 0.00225 -0.00192 0.00033 2.71498
R30 2.51687 0.00116 0.00181 -0.00068 0.00112 2.51799
R31 2.05779 -0.00003 -0.00043 0.00054 0.00011 2.05790
R32 2.06048 0.00003 -0.00038 0.00062 0.00023 2.06072
R33 2.87857 0.00036 0.00219 -0.00170 0.00049 2.87906
R34 2.07600 0.00008 -0.00007 0.00029 0.00022 2.07622
R35 2.07395 0.00011 -0.00014 0.00049 0.00035 2.07430
R36 2.75572 0.00058 0.00197 -0.00158 0.00040 2.75613
R37 2.07300 0.00009 -0.00019 0.00050 0.00031 2.07330
R38 2.09220 0.00004 -0.00005 0.00016 0.00011 2.09231
R39 2.74022 0.00089 0.00204 -0.00081 0.00122 2.74145
R40 2.07225 0.00006 -0.00028 0.00055 0.00027 2.07251
R41 2.09155 -0.00008 -0.00011 -0.00006 -0.00017 2.09138
R42 2.07279 0.00005 -0.00025 0.00047 0.00022 2.07301
R43 2.54383 0.00114 0.00210 -0.00113 0.00097 2.54480
R44 2.82929 0.00061 0.00244 -0.00180 0.00064 2.82993
R45 2.28878 0.00065 0.00168 -0.00176 -0.00008 2.28870
R46 2.06397 -0.00014 -0.00037 0.00017 -0.00020 2.06377
R47 2.07142 0.00001 -0.00031 0.00048 0.00016 2.07158
R48 2.07217 -0.00002 -0.00029 0.00038 0.00008 2.07225
R49 2.57100 0.00069 0.00217 -0.00190 0.00028 2.57128
R50 2.82542 0.00069 0.00241 -0.00155 0.00085 2.82628
R51 2.27817 0.00044 0.00166 -0.00194 -0.00028 2.27789
R52 2.07023 -0.00002 -0.00034 0.00043 0.00009 2.07031
R53 2.07329 0.00001 -0.00029 0.00043 0.00015 2.07344
R54 2.06406 -0.00014 -0.00040 0.00022 -0.00018 2.06388
A1 2.11244 0.00024 0.00018 0.00064 0.00082 2.11326
A2 2.10320 -0.00007 -0.00011 0.00000 -0.00011 2.10309
A3 2.06608 -0.00017 -0.00005 -0.00064 -0.00069 2.06539
A4 2.10247 0.00005 0.00012 -0.00002 0.00009 2.10256
A5 2.08152 0.00001 0.00000 0.00014 0.00014 2.08165
A6 2.09877 -0.00007 -0.00011 -0.00014 -0.00025 2.09852
A7 2.06208 -0.00041 -0.00014 -0.00109 -0.00124 2.06084
A8 2.08961 -0.00006 -0.00029 -0.00001 -0.00030 2.08931
A9 2.12582 0.00046 0.00038 0.00085 0.00123 2.12706
A10 2.09632 0.00010 -0.00001 0.00056 0.00055 2.09686
A11 2.21798 0.00029 -0.00015 0.00082 0.00067 2.21866
A12 1.96644 -0.00040 0.00014 -0.00157 -0.00144 1.96500
A13 2.04075 -0.00011 -0.00016 -0.00014 -0.00030 2.04045
A14 2.16982 0.00020 0.00010 0.00019 0.00030 2.17012
A15 2.06544 -0.00009 -0.00006 0.00013 0.00008 2.06552
A16 2.14083 0.00013 0.00009 -0.00006 0.00003 2.14086
A17 1.91357 -0.00009 -0.00006 -0.00010 -0.00017 1.91340
A18 2.21527 -0.00006 0.00006 -0.00053 -0.00047 2.21479
A19 1.85281 0.00005 0.00028 -0.00055 -0.00027 1.85254
A20 1.75368 -0.00015 -0.00001 -0.00085 -0.00086 1.75283
A21 1.96583 0.00005 0.00066 -0.00145 -0.00079 1.96504
A22 2.03541 -0.00001 -0.00002 -0.00102 -0.00104 2.03437
A23 1.90290 -0.00011 -0.00082 0.00209 0.00127 1.90417
A24 1.94807 0.00016 0.00006 0.00128 0.00134 1.94942
A25 1.86152 0.00002 -0.00015 0.00049 0.00035 1.86186
A26 1.91782 -0.00001 0.00036 0.00036 0.00072 1.91854
A27 1.90790 0.00005 -0.00018 0.00051 0.00034 1.90824
A28 2.01713 0.00015 0.00098 -0.00026 0.00073 2.01786
A29 1.85032 -0.00004 -0.00042 0.00051 0.00009 1.85041
A30 1.90593 -0.00017 -0.00065 -0.00153 -0.00218 1.90375
A31 1.98046 -0.00032 -0.00028 -0.00258 -0.00287 1.97759
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3 C 1.395036 2.428254 0.000000
4 C 2.382135 2.766021 1.382907 0.000000
5 C 2.427572 1.402733 2.825930 2.420909 0.000000
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7 C 4.221622 3.809066 3.670228 2.357079 2.577558
8 C 4.957683 4.229449 4.681033 3.509370 2.890337
9 C 4.984324 3.910264 5.104516 4.163370 2.579240
10 C 3.836332 2.576346 4.320286 3.762956 1.510041
11 C 4.597779 4.619535 3.622072 2.279104 3.667518
12 C 5.374411 5.359486 4.458286 3.277818 4.431559
13 C 5.094750 4.864468 4.503674 3.517520 3.981665
14 C 4.922415 4.336151 4.639127 3.648511 3.271006
15 O 3.675758 4.106883 2.455884 1.359848 3.572268
16 C 5.072551 4.599267 4.581749 3.356197 3.379693
17 C 5.310168 4.509823 5.208880 4.201367 3.297071
18 N 5.762349 4.731084 5.814883 4.802849 3.415967
19 C 6.558232 5.373359 6.847569 5.996274 4.240081
20 H 7.115315 5.858311 7.460516 6.612854 4.737346
21 H 6.148749 4.913854 6.627583 5.972283 3.995629
22 H 7.375215 6.260935 7.580488 6.675498 5.127568
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29 H 5.797771 4.649065 6.004971 5.111522 3.431501
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31 H 5.183534 4.447509 5.152269 4.367357 3.528835
32 H 5.494243 5.376076 4.932534 4.167512 4.698088
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36 H 4.079726 2.809226 4.701900 4.303030 2.118411
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38 C 7.670688 8.169492 6.497445 5.824937 7.648457
39 H 4.260900 2.922086 4.923979 4.497174 2.160596
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45 H 7.300505 7.880091 6.195340 5.723584 7.521271
46 C 4.633110 5.956749 3.658162 4.408711 6.458426
47 O 3.665410 4.712519 2.678190 3.088003 4.968384
48 H 4.629591 6.013893 3.911531 4.905831 6.720074
49 H 5.089680 6.355575 3.967969 4.504828 6.715823
50 H 5.428567 6.724877 4.471494 5.133728 7.192676
6 7 8 9 10
6 C 0.000000
7 C 1.502170 0.000000
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13 C 3.283683 2.848927 2.452661 3.786828 4.248366
14 C 2.915587 2.494367 1.504830 2.579233 3.140988
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17 C 3.063502 2.535789 2.915263 2.442382 3.044973
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47 O 4.204262 4.996995 6.417087 6.947987 6.413374
48 H 6.205508 7.205436 8.351927 8.982465 8.216357
49 H 5.885182 6.563143 7.744886 8.636835 8.162467
50 H 6.443790 7.206264 8.549294 9.255480 8.685527
11 12 13 14 15
11 C 0.000000
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13 C 2.548454 1.504506 0.000000
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15 O 1.460004 2.477136 3.255912 3.768440 0.000000
16 C 2.553681 3.762508 4.287245 3.836791 3.363839
17 C 3.912195 4.989774 5.164510 4.358026 4.593476
18 N 4.359451 5.049187 4.872450 3.805622 5.236089
19 C 5.789767 6.467884 6.161610 4.984477 6.578460
20 H 6.314987 6.765119 6.268705 5.009101 7.184755
21 H 6.177992 6.965908 6.601543 5.419929 6.748170
22 H 6.302753 7.061761 6.929737 5.824885 7.147830
23 H 5.613167 6.336891 6.018712 5.893693 4.576489
24 H 5.649892 6.314451 5.664430 5.002916 5.192086
25 H 4.700186 5.809800 6.114775 5.339273 5.418295
26 H 4.272701 5.455973 5.540746 4.733419 4.619248
27 H 2.796911 3.768689 4.458117 4.098473 3.900224
28 H 2.746991 4.186241 4.912885 4.651867 3.172639
29 H 4.747085 4.875022 4.110920 2.798802 5.621232
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31 H 4.009898 3.459980 2.109278 1.090484 4.686521
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33 H 2.126566 1.098084 2.124577 2.848105 3.353071
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36 H 4.976295 5.243524 4.276087 3.138357 5.263169
37 C 3.584517 2.380449 3.185152 4.455457 4.012449
38 C 4.674840 3.694508 4.452451 5.769542 4.721167
39 H 5.241507 5.929996 5.330928 4.205836 5.515787
40 O 4.046568 2.689586 3.315200 4.442989 4.806235
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42 H 4.622097 3.969334 4.971968 6.243843 4.504133
43 O 4.341453 5.044349 5.251693 5.662041 2.940999
44 C 4.710738 5.613179 6.123474 6.583886 3.267302
45 H 4.970276 3.995203 4.471388 5.798133 4.788316
46 C 5.815324 6.509840 7.058375 7.696741 4.373603
47 O 4.563075 5.724191 6.375828 6.705831 3.255043
48 H 6.535349 7.143327 7.500966 8.096505 5.080895
49 H 5.575793 6.059833 6.669439 7.471253 4.202028
50 H 6.417144 7.226652 7.910331 8.535672 5.017375
16 17 18 19 20
16 C 0.000000
17 C 1.523533 0.000000
18 N 2.459928 1.458480 0.000000
19 C 3.758963 2.410651 1.450711 0.000000
20 H 4.548143 3.359323 2.093285 1.096727 0.000000
21 H 4.170850 2.724076 2.150843 1.106711 1.785536
22 H 4.027343 2.662053 2.086935 1.096987 1.776924
23 H 6.128770 6.311528 6.767162 7.466658 8.007443
24 H 5.436396 5.098606 5.161299 5.541399 5.931178
25 H 2.153150 1.097144 2.079905 2.588690 3.598807
26 H 2.166769 1.107205 2.131422 2.726702 3.723822
27 H 1.098687 2.155369 2.791098 4.075336 4.760881
28 H 1.097674 2.155907 3.398966 4.558915 5.452506
29 H 3.880173 3.352658 2.063388 2.587774 2.298966
30 H 2.679781 3.137564 2.532224 3.829462 3.968048
31 H 4.694545 4.950015 4.165233 5.111996 4.942312
32 H 5.361726 6.219026 5.870957 7.100474 7.122961
33 H 3.872144 5.101075 5.067185 6.476937 6.718546
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35 O 4.919238 6.243589 6.433993 7.857053 8.181689
36 H 4.569930 4.100394 3.400904 3.804727 3.799519
37 C 5.968254 7.301442 7.379900 8.796144 9.028833
38 C 7.156677 8.541004 8.734673 10.160573 10.437790
39 H 4.011312 3.073703 2.637099 2.694868 3.063941
40 O 6.148305 7.406441 7.309839 8.685918 8.811026
41 H 7.995318 9.379284 9.502928 10.921563 11.141893
42 H 7.051647 8.502069 8.874936 10.319092 10.703069
43 O 5.668578 6.455031 7.134737 8.211186 8.834762
44 C 5.889802 6.766860 7.667295 8.758349 9.494778
45 H 7.516636 8.832222 8.993690 10.389843 10.645609
46 C 7.261175 8.220859 9.102093 10.226464 10.938612
47 O 5.299154 6.136739 7.203504 8.253808 9.085079
48 H 7.966485 8.818055 9.621973 10.682238 11.352664
49 H 7.345126 8.440563 9.242943 10.457300 11.114313
50 H 7.688525 8.654898 9.657265 10.763319 11.543208
21 22 23 24 25
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22 H 1.776738 0.000000
23 H 6.960438 8.289201 0.000000
24 H 4.923878 6.468222 2.479404 0.000000
25 H 2.965626 2.363083 7.229099 6.036595 0.000000
26 H 2.574386 3.102205 5.545995 4.315806 1.766440
27 H 4.712541 4.166567 7.153880 6.461641 2.415708
28 H 4.807324 4.731945 5.949036 5.617919 2.538654
29 H 3.100484 3.544756 6.744827 4.913268 4.136645
30 H 4.594873 4.372382 7.087549 5.998549 3.846363
31 H 5.475210 6.050690 6.063281 4.905055 5.941639
32 H 7.503409 7.915512 6.299028 6.106042 7.188059
33 H 7.126674 6.958727 7.353784 7.152942 5.786458
34 H 6.607447 6.484022 6.423654 6.543679 4.659145
35 O 8.297930 8.446836 6.599508 7.056107 7.043014
36 H 3.616277 4.887979 4.850204 2.810055 5.090050
37 C 9.336385 9.348284 7.869937 8.299525 8.040358
38 C 10.637244 10.719291 8.331957 9.133751 9.278661
39 H 2.157327 3.685282 5.042484 2.887580 3.904327
40 O 9.341474 9.196529 8.690006 8.826674 8.089113
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42 H 10.762765 10.815879 8.270157 9.253071 9.178391
43 O 8.003776 8.910447 2.616653 4.550479 7.325345
44 C 8.561586 9.329179 3.566585 5.527248 7.495240
45 H 10.780348 11.035744 7.858977 8.793208 9.654140
46 C 10.045118 10.803049 4.569874 6.770791 8.938283
47 O 8.054620 8.711326 3.973860 5.612249 6.740109
48 H 10.422150 11.326190 4.324238 6.700241 9.589916
49 H 10.379508 11.047850 5.146701 7.229654 9.185668
50 H 10.573556 11.256696 5.355547 7.535027 9.271114
26 27 28 29 30
26 H 0.000000
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29 H 3.746535 4.177280 4.892296 0.000000
30 H 3.946509 2.494815 3.716418 2.441515 0.000000
31 H 5.235596 5.006029 5.546748 2.643917 2.851278
32 H 6.538712 5.536582 5.942290 4.879957 3.881526
33 H 5.759836 3.564408 4.400227 4.963736 2.765060
34 H 4.566217 2.515046 2.553868 5.421793 3.413208
35 O 6.614943 4.940924 5.111233 6.249840 4.441088
36 H 3.869604 5.300072 5.276120 2.298782 3.972825
37 C 7.782382 5.800847 6.219140 7.070221 5.137333
38 C 8.931418 7.050738 7.247152 8.456073 6.586023
39 H 2.584584 4.841702 4.596482 2.652219 4.267752
40 O 8.023596 5.811187 6.558610 6.893672 4.883275
41 H 9.841621 7.783310 8.133173 9.160134 7.230320
42 H 8.854465 6.958348 6.980986 8.836526 6.884191
43 O 5.987869 6.494258 5.283740 7.318499 6.752932
44 C 6.303266 6.660277 5.271852 8.157051 7.368886
45 H 9.114318 7.553463 7.605795 8.566978 6.935156
46 C 7.791796 7.952165 6.631249 9.499634 8.608391
47 O 5.656732 6.070886 4.524791 7.987098 7.149054
48 H 8.306465 8.725856 7.398326 9.873692 9.197344
49 H 8.139378 7.928638 6.791821 9.527123 8.445915
50 H 8.217034 8.344681 6.937061 10.237492 9.264034
31 32 33 34 35
31 H 0.000000
32 H 2.471713 0.000000
33 H 3.834434 2.824193 0.000000
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35 O 4.534972 2.592425 2.055437 2.781325 0.000000
36 H 2.747999 4.825435 5.779320 5.898201 6.362171
37 C 5.236804 3.066601 2.464432 3.749518 1.346650
38 C 6.495701 4.149687 3.914892 4.767893 2.349301
39 H 4.142955 6.091994 6.383171 5.961344 7.123951
40 O 5.163280 3.223598 2.309672 4.152944 2.252493
41 H 7.176176 4.819792 4.519226 5.604353 3.278660
42 H 7.068325 4.845560 4.220506 4.539594 2.601910
43 O 6.200825 5.499054 6.082590 4.949964 4.851508
44 C 7.250413 6.463719 6.556017 5.042582 5.322325
45 H 6.408169 3.979349 4.445952 5.259986 2.630787
46 C 8.344622 7.228078 7.447573 6.080277 5.916300
47 O 7.450146 6.893517 6.558300 4.719219 5.625736
48 H 8.627914 7.572274 8.141687 6.926151 6.559884
49 H 8.148316 6.741048 6.970126 5.818345 5.265278
50 H 9.241003 8.147436 8.094002 6.524675 6.632287
36 37 38 39 40
36 H 0.000000
37 C 7.395406 0.000000
38 C 8.559384 1.497535 0.000000
39 H 1.745010 8.254283 9.438468 0.000000
40 O 7.547277 1.211129 2.410287 8.435472 0.000000
41 H 9.408036 2.129425 1.092100 10.333733 2.566198
42 H 8.903657 2.133786 1.096235 9.617133 3.122305
43 O 6.016308 6.073665 6.261568 6.310968 7.088226
44 C 7.040850 6.501839 6.563552 7.090095 7.561676
45 H 8.400274 2.130026 1.096589 9.393761 3.099514
46 C 8.344754 6.920478 6.652142 8.519703 8.074172
47 O 7.055000 6.842179 7.048787 6.825758 7.821414
48 H 8.499624 7.557105 7.256280 8.758201 8.714508
49 H 8.508300 6.137972 5.714889 8.842545 7.325120
50 H 9.165148 7.599574 7.281463 9.185507 8.747815
41 42 43 44 45
41 H 0.000000
42 H 1.795722 0.000000
43 O 7.346509 5.993047 0.000000
44 C 7.634051 6.072685 1.360663 0.000000
45 H 1.793356 1.770553 5.851609 6.282321 0.000000
46 C 7.660839 6.075070 2.352991 1.495601 6.265463
47 O 8.109719 6.487049 2.255678 1.205408 6.935988
48 H 8.255062 6.781342 2.555585 2.137023 6.728401
49 H 6.687843 5.124592 2.680498 2.122415 5.305569
50 H 8.254292 6.579375 3.281115 2.127026 6.993676
46 47 48 49 50
46 C 0.000000
47 O 2.412482 0.000000
48 H 1.095563 3.160538 0.000000
49 H 1.097216 3.054836 1.771408 0.000000
50 H 1.092160 2.578721 1.799029 1.790545 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.071329 -2.970250 -1.456857
2 6 0 -1.229792 -2.511147 -1.654376
3 6 0 0.967692 -2.269168 -0.649923
4 6 0 0.514196 -1.129660 -0.010943
5 6 0 -1.685749 -1.360204 -0.994760
6 6 0 -0.810277 -0.755258 -0.118318
7 6 0 -1.041869 0.509170 0.658923
8 6 0 -1.876902 1.427408 -0.255349
9 6 0 -3.196057 0.681840 -0.545864
10 6 0 -2.989759 -0.663105 -1.301086
11 6 0 0.421061 0.944624 0.928730
12 6 0 0.834807 2.131877 0.049694
13 6 0 0.219473 2.120591 -1.323177
14 6 0 -1.070453 1.817907 -1.464343
15 8 0 1.258007 -0.225761 0.681080
16 6 0 -1.811908 0.265935 1.965321
17 6 0 -3.219054 -0.258430 1.708153
18 7 0 -3.917456 0.567245 0.729553
19 6 0 -5.307389 0.177463 0.585615
20 1 0 -5.800661 0.828428 -0.146327
21 1 0 -5.446178 -0.872591 0.264786
22 1 0 -5.817583 0.297393 1.549307
23 1 0 0.428482 -3.859059 -1.975098
24 1 0 -1.880903 -3.038685 -2.350826
25 1 0 -3.792492 -0.237758 2.643282
26 1 0 -3.173929 -1.317963 1.389947
27 1 0 -1.869331 1.218081 2.510513
28 1 0 -1.262884 -0.446308 2.594742
29 1 0 -3.811711 1.326591 -1.186114
30 1 0 -2.157187 2.335872 0.298776
31 1 0 -1.547082 1.854102 -2.444481
32 1 0 0.841723 2.423561 -2.163964
33 1 0 0.502956 3.039350 0.571379
34 1 0 0.588779 1.201123 1.978659
35 8 0 2.269588 2.167822 -0.015368
36 1 0 -3.015281 -0.467959 -2.381811
37 6 0 2.860615 3.376953 -0.061784
38 6 0 4.352024 3.251079 -0.111429
39 1 0 -3.843154 -1.324246 -1.106484
40 8 0 2.244734 4.419788 -0.057256
41 1 0 4.804389 4.245085 -0.112202
42 1 0 4.703754 2.674074 0.751753
43 8 0 2.308543 -2.645899 -0.618452
44 6 0 2.816665 -3.094817 0.561246
45 1 0 4.641881 2.705518 -1.017439
46 6 0 4.279948 -3.378019 0.437071
47 8 0 2.146141 -3.233371 1.553319
48 1 0 4.471297 -3.996467 -0.446766
49 1 0 4.815784 -2.429746 0.304634
50 1 0 4.633822 -3.878486 1.341018
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999998 -0.000869 0.000449 -0.001507 Ang= -0.21 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 32848443.
NFock= 21 Conv=0.65D-08 -V/T= 2.0057
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000374578 0.000063495 -0.000045078
2 6 -0.000419228 0.000039227 0.000091792
3 6 0.000132585 0.000213395 -0.000535427
4 6 0.000254207 -0.000081342 -0.000225774
5 6 0.000004669 -0.000132554 0.000199423
6 6 -0.000278372 -0.000212168 0.000107990
7 6 0.000300974 0.000154068 0.000185573
8 6 0.000071209 -0.000137964 -0.000019979
9 6 0.000132021 -0.000059510 0.000448462
10 6 0.000162092 -0.000058544 0.000196245
11 6 -0.000113279 -0.000032845 -0.000851376
12 6 0.000221887 0.000988252 -0.000739664
13 6 -0.000027200 0.000460170 0.000102033
14 6 -0.000133206 0.000205399 0.000246397
15 8 0.000381731 0.000099493 0.000201056
16 6 0.000082403 -0.000078965 -0.000072446
17 6 0.000080377 0.000282884 0.000167470
18 7 -0.000382675 -0.000026025 0.000081233
19 6 0.000268222 0.000354943 -0.000394170
20 1 -0.000029283 -0.000039386 -0.000026513
21 1 -0.000224878 -0.000018696 -0.000014371
22 1 0.000000269 0.000001618 0.000029263
23 1 0.000079565 -0.000014753 0.000036654
24 1 0.000067218 0.000004633 -0.000043691
25 1 -0.000081793 -0.000007462 -0.000025167
26 1 -0.000138699 -0.000158368 -0.000027059
27 1 0.000106598 -0.000078403 -0.000019378
28 1 0.000059848 0.000034163 0.000011046
29 1 -0.000024390 -0.000086258 0.000067104
30 1 0.000071099 0.000032331 -0.000011940
31 1 0.000045071 -0.000056912 -0.000018078
32 1 -0.000029515 -0.000074024 0.000062719
33 1 0.000274821 -0.000232302 0.000132716
34 1 0.000052272 0.000016387 0.000006500
35 8 0.000193524 -0.000686753 0.000199898
36 1 -0.000030946 -0.000004778 0.000090203
37 6 0.000096848 -0.001070760 -0.000154672
38 6 -0.000217680 0.000434778 -0.000242373
39 1 -0.000083167 -0.000145112 0.000145602
40 8 -0.000232139 0.000225384 0.000742195
41 1 -0.000126660 -0.000032755 0.000015074
42 1 -0.000039466 0.000057031 0.000021432
43 8 -0.000050298 -0.000157859 0.000129190
44 6 -0.000809981 0.000283676 0.000094625
45 1 0.000026799 0.000002322 -0.000202571
46 6 0.000262969 0.000069817 -0.000293126
47 8 0.000434051 -0.000525277 0.000239764
48 1 0.000056413 0.000013667 -0.000024109
49 1 -0.000074941 0.000058521 -0.000128491
50 1 0.000002632 0.000114121 0.000063791
-------------------------------------------------------------------
Berny optimization.
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3
DE= -1.25D-04 DEPred=-1.33D-04 R= 9.41D-01
ITU= 1 1 0
Eigenvalues --- 0.00499 0.00622 0.00663 0.00687 0.00729
Eigenvalues --- 0.00751 0.00926 0.01042 0.01058 0.01217
Eigenvalues --- 0.01276 0.01314 0.01383 0.01471 0.01670
Eigenvalues --- 0.01772 0.01849 0.01870 0.02031 0.02092
Eigenvalues --- 0.02095 0.02102 0.02127 0.02208 0.02250
Eigenvalues --- 0.02312 0.02939 0.03503 0.03684 0.03831
Eigenvalues --- 0.04160 0.04216 0.04313 0.04690 0.04946
Eigenvalues --- 0.05007 0.05367 0.05611 0.05644 0.05808
Eigenvalues --- 0.06071 0.06405 0.06840 0.06928 0.07087
Eigenvalues --- 0.07379 0.07396 0.07524 0.07584 0.07590
Eigenvalues --- 0.07810 0.08135 0.08202 0.08469 0.09199
Eigenvalues --- 0.09340 0.09680 0.10426 0.10916 0.12366
Eigenvalues --- 0.13938 0.14877 0.15784 0.15950 0.15974
Eigenvalues --- 0.15977 0.15993 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16031
Eigenvalues --- 0.16150 0.16971 0.17905 0.19460 0.21648
Eigenvalues --- 0.22298 0.22507 0.23083 0.24144 0.24536
Eigenvalues --- 0.24657 0.24832 0.25000 0.25000 0.25000
Eigenvalues --- 0.25014 0.25427 0.25755 0.26736 0.27155
Eigenvalues --- 0.27851 0.28366 0.28923 0.29751 0.29925
Eigenvalues --- 0.30787 0.31752 0.32026 0.32920 0.32988
Eigenvalues --- 0.33623 0.33782 0.33838 0.33883 0.33959
Eigenvalues --- 0.34009 0.34027 0.34061 0.34098 0.34123
Eigenvalues --- 0.34136 0.34157 0.34186 0.34198 0.34249
Eigenvalues --- 0.34333 0.34575 0.34725 0.34734 0.34941
Eigenvalues --- 0.35114 0.35131 0.35225 0.35621 0.37843
Eigenvalues --- 0.39375 0.41136 0.41458 0.44486 0.45177
Eigenvalues --- 0.45584 0.45961 0.47005 0.48486 0.51269
Eigenvalues --- 0.54078 0.55700 0.96407 0.99124
En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2
RFO step: Lambda=-2.32120308D-05.
DidBck=F Rises=F RFO-DIIS coefs: 0.97949 0.02051
R1 2.63392 0.00029 -0.00002 0.00057 0.00055 2.63447
R2 2.63624 0.00045 -0.00002 0.00091 0.00089 2.63713
R3 2.05808 -0.00009 -0.00001 0.00009 0.00008 2.05816
R4 2.65078 0.00038 -0.00001 0.00071 0.00070 2.65148
R5 2.05909 -0.00008 -0.00001 0.00010 0.00010 2.05919
R6 2.61332 0.00043 -0.00002 0.00111 0.00109 2.61441
R7 2.63262 -0.00009 -0.00001 -0.00030 -0.00031 2.63232
R8 2.60887 0.00041 -0.00002 0.00116 0.00114 2.61001
R9 2.56974 0.00028 0.00002 -0.00048 -0.00046 2.56928
R10 2.60519 0.00033 -0.00001 0.00071 0.00070 2.60589
R11 2.85356 0.00034 -0.00002 0.00096 0.00094 2.85451
R12 2.83869 0.00031 -0.00005 0.00230 0.00225 2.84094
R13 2.91308 0.00024 -0.00001 0.00008 0.00007 2.91315
R14 2.92912 0.00039 -0.00002 0.00100 0.00099 2.93011
R15 2.90231 0.00015 -0.00004 0.00066 0.00062 2.90293
R16 2.91560 0.00032 0.00000 0.00086 0.00086 2.91646
R17 2.84372 0.00022 -0.00003 0.00118 0.00116 2.84487
R18 2.07949 0.00006 -0.00001 0.00047 0.00045 2.07994
R19 2.94081 0.00000 -0.00003 -0.00020 -0.00023 2.94059
R20 2.77747 -0.00058 -0.00008 -0.00004 -0.00012 2.77735
R21 2.07410 0.00000 -0.00001 0.00043 0.00041 2.07452
R22 2.07586 0.00003 0.00000 0.00016 0.00015 2.07601
R23 2.07290 0.00022 0.00001 0.00023 0.00024 2.07314
R24 2.89903 0.00000 -0.00003 0.00001 -0.00002 2.89901
R25 2.75901 -0.00021 0.00004 -0.00231 -0.00227 2.75673
R26 2.06687 0.00003 -0.00001 0.00054 0.00052 2.06740
R27 2.84310 0.00050 -0.00002 0.00183 0.00181 2.84491
R28 2.07508 0.00032 0.00001 0.00081 0.00081 2.07589
R29 2.71498 -0.00079 -0.00001 -0.00235 -0.00235 2.71262
R30 2.51799 0.00029 -0.00002 0.00079 0.00077 2.51875
R31 2.05790 -0.00009 0.00000 -0.00007 -0.00008 2.05782
R32 2.06072 -0.00007 0.00000 0.00003 0.00002 2.06074
R33 2.87906 0.00024 -0.00001 0.00025 0.00024 2.87930
R34 2.07622 0.00009 0.00000 0.00041 0.00041 2.07662
R35 2.07430 -0.00004 -0.00001 0.00013 0.00012 2.07442
R36 2.75613 -0.00007 -0.00001 -0.00030 -0.00031 2.75582
R37 2.07330 -0.00004 -0.00001 0.00011 0.00010 2.07340
R38 2.09231 0.00018 0.00000 0.00060 0.00060 2.09291
R39 2.74145 -0.00044 -0.00003 -0.00097 -0.00099 2.74045
R40 2.07251 -0.00005 -0.00001 0.00009 0.00008 2.07260
R41 2.09138 0.00022 0.00000 0.00059 0.00059 2.09198
R42 2.07301 0.00001 0.00000 0.00020 0.00020 2.07320
R43 2.54480 -0.00063 -0.00002 -0.00112 -0.00114 2.54366
R44 2.82993 0.00048 -0.00001 0.00122 0.00121 2.83114
R45 2.28870 0.00049 0.00000 0.00004 0.00004 2.28874
R46 2.06377 -0.00012 0.00000 -0.00036 -0.00036 2.06341
R47 2.07158 -0.00006 0.00000 -0.00001 -0.00001 2.07157
R48 2.07225 0.00003 0.00000 0.00022 0.00021 2.07247
R49 2.57128 -0.00001 -0.00001 -0.00041 -0.00042 2.57086
R50 2.82628 0.00043 -0.00002 0.00121 0.00119 2.82747
R51 2.27789 0.00068 0.00001 0.00010 0.00011 2.27800
R52 2.07031 -0.00004 0.00000 0.00001 0.00001 2.07033
R53 2.07344 0.00001 0.00000 0.00018 0.00018 2.07361
R54 2.06388 -0.00013 0.00000 -0.00035 -0.00035 2.06353
A1 2.11326 0.00011 -0.00002 0.00072 0.00070 2.11396
A2 2.10309 -0.00004 0.00000 -0.00012 -0.00012 2.10297
A3 2.06539 -0.00007 0.00001 -0.00061 -0.00059 2.06479
A4 2.10256 -0.00002 0.00000 -0.00003 -0.00003 2.10253
A5 2.08165 0.00000 0.00000 0.00005 0.00004 2.08170
A6 2.09852 0.00002 0.00001 -0.00004 -0.00004 2.09848
A7 2.06084 -0.00005 0.00003 -0.00075 -0.00073 2.06011
A8 2.08931 -0.00011 0.00001 -0.00055 -0.00055 2.08877
A9 2.12706 0.00016 -0.00003 0.00121 0.00119 2.12824
A10 2.09686 -0.00013 -0.00001 0.00000 -0.00001 2.09685
A11 2.21866 0.00016 -0.00001 0.00052 0.00051 2.21917
A12 1.96500 -0.00003 0.00003 -0.00065 -0.00062 1.96438
A13 2.04045 -0.00009 0.00001 -0.00033 -0.00032 2.04012
A14 2.17012 0.00010 -0.00001 0.00008 0.00008 2.17020
A15 2.06552 -0.00002 0.00000 0.00019 0.00019 2.06571
A16 2.14086 0.00018 0.00000 0.00029 0.00029 2.14115
A17 1.91340 -0.00012 0.00000 -0.00055 -0.00055 1.91285
A18 2.21479 -0.00006 0.00001 -0.00028 -0.00027 2.21452
A19 1.85254 0.00004 0.00001 0.00008 0.00009 1.85263
A20 1.75283 0.00002 0.00002 -0.00035 -0.00033 1.75250
A21 1.96504 -0.00011 0.00002 -0.00122 -0.00121 1.96383
A22 2.03437 0.00004 0.00002 0.00028 0.00030 2.03467
A23 1.90417 -0.00002 -0.00003 0.00008 0.00006 1.90423
A24 1.94942 0.00002 -0.00003 0.00093 0.00091 1.95032
A25 1.86186 -0.00002 -0.00001 0.00056 0.00055 1.86242
A26 1.91854 0.00004 -0.00001 0.00055 0.00054 1.91907
A27 1.90824 -0.00004 -0.00001 -0.00018 -0.00019 1.90805
A28 2.01786 -0.00001 -0.00001 0.00055 0.00054 2.01840
A29 1.85041 0.00005 0.00000 0.00028 0.00028 1.85068
A30 1.90375 -0.00003 0.00004 -0.00176 -0.00172 1.90203
A31 1.97759 0.00011 0.00006 -0.00055 -0.00049 1.97710
A32 1.86914 0.00009 0.00000 0.00129 0.00128 1.87042
A33 1.88132 0.00003 0.00006 -0.00027 -0.00021 1.88112
A34 2.00292 -0.00028 -0.00010 -0.00107 -0.00117 2.00176
A35 1.87440 0.00001 -0.00002 0.00088 0.00087 1.87526
A36 1.85114 0.00003 0.00000 -0.00026 -0.00025 1.85089
A37 1.99874 0.00002 -0.00001 0.00019 0.00018 1.99892
A38 1.87722 0.00003 0.00001 0.00042 0.00043 1.87765
A39 1.93650 0.00003 0.00003 -0.00087 -0.00084 1.93566
A40 1.89740 -0.00004 -0.00004 0.00120 0.00116 1.89857
A41 1.90887 -0.00002 -0.00004 0.00062 0.00058 1.90944
A42 1.83748 -0.00002 0.00005 -0.00168 -0.00163 1.83585
A43 1.95220 -0.00004 -0.00004 0.00058 0.00054 1.95274
A44 1.86117 0.00004 0.00002 -0.00007 -0.00006 1.86111
A45 1.95811 0.00000 0.00005 -0.00128 -0.00123 1.95688
A46 1.94829 0.00002 -0.00006 0.00148 0.00142 1.94971
A47 1.90413 -0.00002 0.00004 -0.00135 -0.00131 1.90282
A48 1.83684 0.00000 -0.00001 0.00071 0.00070 1.83755
A49 1.98969 0.00008 0.00003 -0.00043 -0.00040 1.98929
A50 1.86068 0.00000 0.00001 -0.00102 -0.00101 1.85967
A51 1.89088 -0.00044 -0.00007 -0.00066 -0.00074 1.89015
A52 1.89243 -0.00007 0.00011 -0.00308 -0.00297 1.88946
A53 1.94691 0.00037 -0.00008 0.00470 0.00462 1.95153
A54 1.87826 0.00005 0.00000 0.00026 0.00027 1.87853
A55 2.08784 -0.00005 -0.00001 -0.00001 -0.00002 2.08783
A56 2.05866 0.00007 0.00000 0.00044 0.00044 2.05910
A57 2.13478 -0.00002 0.00000 -0.00036 -0.00036 2.13443
A58 2.08591 -0.00002 -0.00001 0.00024 0.00024 2.08614
A59 2.09035 -0.00001 0.00001 -0.00037 -0.00036 2.08999
A60 2.10692 0.00003 0.00000 0.00013 0.00012 2.10705
A61 1.88138 0.00012 -0.00004 0.00168 0.00164 1.88301
A62 1.95412 -0.00020 -0.00005 0.00016 0.00011 1.95423
A63 1.88709 0.00011 0.00002 0.00060 0.00062 1.88771
A64 1.91743 0.00004 -0.00001 -0.00008 -0.00009 1.91735
A65 1.91109 0.00010 0.00005 -0.00072 -0.00067 1.91041
A66 1.91285 0.00004 -0.00004 0.00130 0.00126 1.91411
A67 1.87960 -0.00007 0.00004 -0.00135 -0.00131 1.87830
A68 1.93980 0.00010 -0.00002 0.00119 0.00116 1.94097
A69 1.90962 0.00001 -0.00003 0.00099 0.00095 1.91058
A70 1.91795 -0.00003 0.00001 -0.00035 -0.00034 1.91762
A71 1.88698 -0.00004 -0.00004 0.00083 0.00079 1.88777
A72 1.94811 0.00000 0.00003 -0.00033 -0.00030 1.94781
A73 1.85906 -0.00005 0.00005 -0.00242 -0.00237 1.85669
A74 1.97290 0.00013 -0.00003 0.00104 0.00101 1.97390
A75 1.98790 -0.00033 -0.00017 0.00156 0.00139 1.98929
A76 1.95332 0.00016 -0.00008 0.00167 0.00158 1.95490
A77 1.91523 0.00001 -0.00005 0.00120 0.00115 1.91638
A78 1.98651 0.00000 -0.00003 0.00054 0.00051 1.98702
A79 1.90611 0.00005 -0.00004 0.00139 0.00135 1.90746
A80 1.88945 -0.00004 0.00002 -0.00094 -0.00092 1.88853
A81 1.88833 -0.00002 0.00004 -0.00107 -0.00103 1.88730
A82 1.87557 0.00001 0.00006 -0.00127 -0.00121 1.87435
A83 2.05141 -0.00119 -0.00023 0.00087 0.00064 2.05206
A84 1.94203 0.00024 0.00000 0.00107 0.00087 1.94289
A85 2.15293 -0.00066 -0.00007 -0.00099 -0.00126 2.15167
A86 2.18822 0.00042 0.00006 0.00009 -0.00006 2.18816
A87 1.91351 -0.00004 -0.00003 0.00051 0.00047 1.91398
A88 1.91525 -0.00003 0.00000 -0.00050 -0.00050 1.91474
A89 1.90970 0.00029 0.00002 0.00111 0.00113 1.91082
A90 1.92488 0.00001 0.00000 0.00019 0.00019 1.92507
A91 1.92064 -0.00010 0.00000 -0.00015 -0.00016 1.92048
A92 1.87957 -0.00013 0.00002 -0.00117 -0.00115 1.87842
A93 2.05808 0.00024 -0.00014 0.00406 0.00392 2.06201
A94 1.93463 -0.00004 -0.00001 0.00021 0.00012 1.93475
A95 2.14570 0.00005 -0.00004 0.00104 0.00092 2.14662
A96 2.20286 -0.00001 0.00005 -0.00125 -0.00128 2.20158
A97 1.92278 0.00002 0.00000 -0.00027 -0.00026 1.92252
A98 1.90094 0.00020 0.00001 0.00071 0.00072 1.90166
A99 1.91247 -0.00002 -0.00003 0.00063 0.00060 1.91307
A100 1.88095 -0.00013 0.00002 -0.00127 -0.00124 1.87970
A101 1.93098 -0.00001 -0.00001 0.00029 0.00028 1.93126
A102 1.91527 -0.00007 0.00000 -0.00012 -0.00012 1.91515
D1 -0.04998 0.00000 -0.00002 0.00014 0.00012 -0.04986
D2 3.05934 -0.00001 -0.00001 -0.00070 -0.00071 3.05863
D3 -3.13269 0.00000 -0.00002 0.00039 0.00037 -3.13232
D4 -0.02337 -0.00001 0.00000 -0.00045 -0.00045 -0.02383
D5 0.04036 0.00001 0.00006 -0.00083 -0.00077 0.03959
D6 -2.98617 -0.00002 0.00000 -0.00004 -0.00004 -2.98620
D7 3.12431 0.00001 0.00005 -0.00105 -0.00100 3.12331
D8 0.09778 -0.00002 -0.00001 -0.00026 -0.00027 0.09752
D9 -0.04404 -0.00001 -0.00001 0.00003 0.00002 -0.04402
D10 2.96732 -0.00002 -0.00002 -0.00049 -0.00051 2.96681
D11 3.13015 0.00000 -0.00002 0.00088 0.00085 3.13100
D12 -0.14168 -0.00001 -0.00004 0.00035 0.00032 -0.14136
D13 0.06365 -0.00002 -0.00006 0.00132 0.00126 0.06491
D14 -2.99349 -0.00001 -0.00014 0.00331 0.00317 -2.99031
D15 3.08755 -0.00001 0.00000 0.00039 0.00038 3.08794
D16 0.03041 0.00000 -0.00008 0.00237 0.00230 0.03271
D17 -2.03499 -0.00015 0.00019 -0.01478 -0.01459 -2.04958
D18 1.22617 -0.00017 0.00013 -0.01382 -0.01369 1.21248
D19 -0.16565 -0.00001 0.00004 -0.00124 -0.00120 -0.16685
D20 -3.13866 0.00001 -0.00004 0.00201 0.00197 -3.13670
D21 2.90303 -0.00001 0.00010 -0.00290 -0.00280 2.90023
D22 -0.06998 0.00001 0.00002 0.00034 0.00036 -0.06962
D23 2.93109 0.00000 0.00010 -0.00217 -0.00207 2.92902
D24 -0.13141 0.00002 0.00003 -0.00033 -0.00030 -0.13171
D25 0.15222 0.00002 0.00000 0.00050 0.00050 0.15272
D26 3.09489 0.00000 0.00009 -0.00334 -0.00325 3.09164
D27 -2.86723 0.00003 0.00001 0.00100 0.00101 -2.86622
D28 0.07544 0.00000 0.00010 -0.00284 -0.00274 0.07270
D29 -3.02679 0.00005 0.00001 0.00101 0.00102 -3.02576
D30 -0.91594 0.00003 -0.00004 0.00297 0.00293 -0.91301
D31 1.08514 0.00004 0.00005 0.00074 0.00079 1.08593
D32 -0.01716 0.00003 -0.00001 0.00045 0.00044 -0.01671
D33 2.09369 0.00001 -0.00005 0.00240 0.00235 2.09604
D34 -2.18841 0.00002 0.00003 0.00018 0.00021 -2.18820
D35 2.34717 0.00000 -0.00002 -0.00025 -0.00027 2.34690
D36 0.22178 -0.00007 -0.00005 -0.00043 -0.00049 0.22129
D37 -1.85384 -0.00006 -0.00004 -0.00079 -0.00082 -1.85466
D38 -0.61687 -0.00001 -0.00010 0.00310 0.00300 -0.61387
D39 -2.74225 -0.00008 -0.00013 0.00291 0.00278 -2.73947
D40 1.46531 -0.00007 -0.00012 0.00256 0.00244 1.46776
D41 1.05712 -0.00007 -0.00003 -0.00073 -0.00076 1.05636
D42 -1.14303 -0.00007 0.00001 -0.00215 -0.00214 -1.14517
D43 3.05084 -0.00004 -0.00004 -0.00021 -0.00025 3.05060
D44 2.99125 0.00000 0.00001 -0.00097 -0.00096 2.99029
D45 0.79110 -0.00001 0.00004 -0.00238 -0.00234 0.78875
D46 -1.29822 0.00003 0.00000 -0.00044 -0.00044 -1.29866
D47 -1.06452 0.00004 -0.00003 0.00063 0.00060 -1.06392
D48 3.01852 0.00004 0.00000 -0.00078 -0.00078 3.01773
D49 0.92920 0.00007 -0.00004 0.00116 0.00111 0.93032
D50 1.84365 0.00008 -0.00002 0.00238 0.00236 1.84601
D51 -0.29084 0.00005 0.00006 0.00024 0.00031 -0.29053
D52 -2.29316 0.00002 0.00004 0.00010 0.00013 -2.29302
D53 -0.14749 0.00000 -0.00005 0.00238 0.00233 -0.14515
D54 -2.28198 -0.00003 0.00004 0.00025 0.00028 -2.28170
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30 H 2.680486 3.138757 2.535345 3.831553 3.970787
31 H 4.695511 4.951206 4.166660 5.113689 4.944170
32 H 5.363150 6.220546 5.873149 7.102538 7.125321
33 H 3.869775 5.098536 5.066040 6.474953 6.717261
34 H 2.577197 4.087757 4.720899 6.145966 6.745932
35 O 4.918307 6.243630 6.435850 7.858872 8.184390
36 H 4.571748 4.101891 3.400547 3.805450 3.799457
37 C 5.982379 7.310873 7.383908 8.797934 9.027129
38 C 7.173037 8.552802 8.740280 10.164061 10.437280
39 H 4.013285 3.075788 2.636188 2.695954 3.063733
40 O 6.179547 7.426532 7.315735 8.686840 8.802712
41 H 8.024505 9.399987 9.511092 10.925851 11.138020
42 H 7.086313 8.535301 8.900092 10.343663 10.722231
43 O 5.670890 6.456718 7.135868 8.213011 8.836549
44 C 5.891243 6.770652 7.669865 8.763358 9.499163
45 H 7.502075 8.814431 8.978019 10.372508 10.629884
46 C 7.258407 8.222249 9.101138 10.229216 10.939943
47 O 5.294298 6.139530 7.205248 8.260860 9.091259
48 H 7.970099 8.824927 9.628752 10.692065 11.362431
49 H 7.338552 8.435855 9.232798 10.449720 11.103632
50 H 7.681145 8.655729 9.655570 10.767836 11.545928
21 22 23 24 25
21 H 0.000000
22 H 1.776286 0.000000
23 H 6.964072 8.292157 0.000000
24 H 4.928140 6.471369 2.479675 0.000000
25 H 2.965737 2.364829 7.230942 6.039030 0.000000
26 H 2.577340 3.104672 5.548600 4.320039 1.765175
27 H 4.714228 4.167577 7.156501 6.464248 2.416457
28 H 4.810700 4.734741 5.952979 5.622569 2.539875
29 H 3.103537 3.544577 6.746434 4.914566 4.137069
30 H 4.598604 4.374602 7.087964 5.998936 3.848743
31 H 5.479413 6.052258 6.063133 4.904190 5.943280
32 H 7.507870 7.917739 6.298895 6.105353 7.190277
33 H 7.126649 6.957030 7.353312 7.151222 5.785108
34 H 6.610617 6.486573 6.424558 6.544800 4.661119
35 O 8.302464 8.448325 6.604555 7.060655 7.043107
36 H 3.619460 4.889050 4.850591 2.809171 5.091202
37 C 9.338635 9.355047 7.858357 8.284874 8.055206
38 C 10.641279 10.728201 8.320586 9.119420 9.296224
39 H 2.160995 3.687290 5.043214 2.888323 3.905829
40 O 9.339742 9.209507 8.658791 8.788473 8.121641
41 H 11.466185 11.467663 9.371643 10.106790 10.110936
42 H 10.793314 10.842432 8.312111 9.286372 9.213656
43 O 8.007283 8.913464 2.615819 4.550698 7.326918
44 C 8.569926 9.335559 3.576497 5.536192 7.499275
45 H 10.760077 11.022357 7.807559 8.747477 9.640785
46 C 10.052833 10.807438 4.583613 6.781132 8.940564
47 O 8.067783 8.719148 3.997088 5.633443 6.742826
48 H 10.435944 11.336538 4.343413 6.717583 9.596182
49 H 10.376295 11.043749 5.144207 7.222659 9.184048
50 H 10.585583 11.262477 5.380534 7.555443 9.272747
26 27 28 29 30
26 H 0.000000
27 H 3.064061 0.000000
28 H 2.422411 1.772808 0.000000
29 H 3.748899 4.177161 4.893396 0.000000
30 H 3.948490 2.495875 3.716738 2.441462 0.000000
31 H 5.238268 5.007233 5.547966 2.645390 2.850825
32 H 6.541207 5.538643 5.943416 4.881506 3.881383
33 H 5.757942 3.562865 4.397340 4.960847 2.761096
34 H 4.566717 2.517128 2.553283 5.422310 3.413367
35 O 6.616138 4.939630 5.109008 6.252515 4.440157
36 H 3.872659 5.301924 5.279087 2.300651 3.973972
37 C 7.789866 5.820498 6.236858 7.060122 5.136662
38 C 8.941352 7.072272 7.267970 8.447084 6.586481
39 H 2.588382 4.843485 4.600010 2.653267 4.268982
40 O 8.037519 5.856592 6.598327 6.865789 4.882556
41 H 9.858008 7.822470 8.171156 9.140771 7.231413
42 H 8.892317 6.988851 7.022712 8.849150 6.894485
43 O 5.989040 6.497571 5.286445 7.321304 6.754912
44 C 6.308541 6.660963 5.274272 8.159824 7.367105
45 H 9.090721 7.548081 7.588919 8.548332 6.926095
46 C 7.796507 7.947322 6.630584 9.497171 8.598716
47 O 5.664648 6.062333 4.520369 7.989247 7.140077
48 H 8.315361 8.728062 7.401758 9.882600 9.199259
49 H 8.137377 7.921327 6.790528 9.510436 8.426332
50 H 8.224152 8.332452 6.931875 10.234032 9.247591
31 32 33 34 35
31 H 0.000000
32 H 2.471890 0.000000
33 H 3.832380 2.824939 0.000000
34 H 4.955071 4.326850 2.315765 0.000000
35 O 4.539075 2.598331 2.054883 2.776896 0.000000
36 H 2.749613 4.827404 5.778323 5.899763 6.367839
37 C 5.212384 3.032195 2.476742 3.773115 1.346047
38 C 6.472395 4.118672 3.925739 4.792277 2.350050
39 H 4.143552 6.093062 6.381290 5.962838 7.127598
40 O 5.100727 3.141034 2.338215 4.204707 2.251210
41 H 7.130539 4.762465 4.536918 5.647796 3.279325
42 H 7.070441 4.838855 4.227473 4.575125 2.611573
43 O 6.203203 5.502250 6.085584 4.951980 4.858409
44 C 7.249259 6.458454 6.549839 5.037153 5.315393
45 H 6.384747 3.957473 4.452176 5.251875 2.623171
46 C 8.335330 7.211115 7.430416 6.066486 5.896052
47 O 7.445772 6.879830 6.537470 4.697846 5.601967
48 H 8.633316 7.571926 8.138113 6.921619 6.555808
49 H 8.121950 6.707962 6.946243 5.804079 5.236935
50 H 9.227978 8.121480 8.063173 6.498124 6.595596
36 37 38 39 40
36 H 0.000000
37 C 7.379797 0.000000
38 C 8.544311 1.498175 0.000000
39 H 1.744091 8.246741 9.432175 0.000000
40 O 7.504195 1.211149 2.410855 8.412936 0.000000
41 H 9.375454 2.130188 1.091912 10.318607 2.567438
42 H 8.924135 2.133979 1.096230 9.645506 3.126673
43 O 6.018471 6.073261 6.262518 6.312151 7.078838
44 C 7.045758 6.497403 6.560935 7.096717 7.559365
45 H 8.368439 2.131489 1.096703 9.362690 3.096729
46 C 8.346590 6.900615 6.632487 8.525370 8.056195
47 O 7.064293 6.827354 7.036067 6.839108 7.816799
48 H 8.512287 7.547158 7.244688 8.771322 8.699787
49 H 8.493109 6.110388 5.689088 8.834142 7.298782
50 H 9.170390 7.566985 7.247895 9.196672 8.723894
41 42 43 44 45
41 H 0.000000
42 H 1.795684 0.000000
43 O 7.342326 6.045239 0.000000
44 C 7.635294 6.118243 1.360443 0.000000
45 H 1.793197 1.769896 5.806087 6.227946 0.000000
46 C 7.644358 6.103725 2.353444 1.496232 6.193963
47 O 8.107068 6.516346 2.256091 1.205464 6.872094
48 H 8.240078 6.819286 2.562002 2.137394 6.668319
49 H 6.665640 5.150129 2.674012 2.123565 5.226384
50 H 8.229108 6.588320 3.282471 2.127874 6.908277
46 47 48 49 50
46 C 0.000000
47 O 2.412334 0.000000
48 H 1.095570 3.162286 0.000000
49 H 1.097310 3.053299 1.770686 0.000000
50 H 1.091975 2.579103 1.799057 1.790395 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.072515 -2.960675 -1.474992
2 6 0 -1.227298 -2.497777 -1.674313
3 6 0 0.966797 -2.269354 -0.656591
4 6 0 0.511675 -1.134718 -0.008908
5 6 0 -1.685039 -1.352505 -1.005344
6 6 0 -0.812476 -0.757630 -0.118586
7 6 0 -1.044740 0.502449 0.667769
8 6 0 -1.874679 1.429140 -0.242663
9 6 0 -3.194371 0.688302 -0.545029
10 6 0 -2.986724 -0.649921 -1.311491
11 6 0 0.418661 0.932655 0.946295
12 6 0 0.838043 2.127543 0.080391
13 6 0 0.227813 2.129873 -1.295848
14 6 0 -1.062315 1.830118 -1.445010
15 8 0 1.253136 -0.236743 0.692803
16 6 0 -1.820978 0.249271 1.968985
17 6 0 -3.227785 -0.271164 1.701431
18 7 0 -3.921677 0.561508 0.725798
19 6 0 -5.311536 0.176619 0.573524
20 1 0 -5.801211 0.833504 -0.155603
21 1 0 -5.452397 -0.870974 0.244568
22 1 0 -5.826569 0.290341 1.535511
23 1 0 0.431036 -3.844633 -2.000622
24 1 0 -1.875508 -3.017031 -2.379719
25 1 0 -3.805696 -0.259000 2.634015
26 1 0 -3.182344 -1.328792 1.375913
27 1 0 -1.880279 1.196866 2.522277
28 1 0 -1.274702 -0.467694 2.595539
29 1 0 -3.806692 1.340428 -1.181370
30 1 0 -2.155422 2.333989 0.317590
31 1 0 -1.534865 1.875088 -2.426772
32 1 0 0.853758 2.438694 -2.131697
33 1 0 0.500664 3.030066 0.607990
34 1 0 0.581862 1.180606 1.999274
35 8 0 2.272063 2.164942 0.028117
36 1 0 -3.008045 -0.446295 -2.390824
37 6 0 2.861089 3.372086 -0.059594
38 6 0 4.353015 3.247399 -0.115598
39 1 0 -3.841764 -1.312050 -1.127006
40 8 0 2.241622 4.411110 -0.119359
41 1 0 4.802849 4.240719 -0.172497
42 1 0 4.713285 2.717147 0.773649
43 8 0 2.306483 -2.649463 -0.623388
44 6 0 2.817805 -3.095985 0.555584
45 1 0 4.637854 2.655095 -0.993551
46 6 0 4.285092 -3.362006 0.433064
47 8 0 2.152850 -3.224215 1.552848
48 1 0 4.483164 -3.988696 -0.443464
49 1 0 4.809182 -2.409053 0.287130
50 1 0 4.646962 -3.846238 1.342448
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999999 -0.001063 0.000372 -0.000065 Ang= -0.13 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 32908032.
NFock= 56 Conv=0.92D-08 -V/T= 2.0057
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000169193 0.000012936 -0.000012544
2 6 -0.000150395 0.000054658 -0.000040710
3 6 0.000234794 -0.000156936 -0.000129665
4 6 -0.000115809 -0.000064622 0.000214522
5 6 0.000159643 -0.000075132 0.000022439
6 6 -0.000033718 0.000135384 0.000080925
7 6 -0.000322549 0.000110937 0.000067452
8 6 0.000347646 0.000002557 0.000055675
9 6 0.000009169 -0.000017015 0.000414945
10 6 -0.000187768 -0.000098405 0.000003691
11 6 0.000260203 -0.000378476 -0.000291511
12 6 0.000404937 0.001000769 0.000476983
13 6 -0.000232191 0.000190247 -0.000016813
14 6 -0.000089335 -0.000090235 -0.000184454
15 8 0.000344368 0.000206386 -0.000448263
16 6 0.000433858 0.000080046 -0.000004616
17 6 -0.000501392 -0.000003115 0.000015714
18 7 0.000338395 0.000232006 -0.000140630
19 6 -0.000161862 0.000114859 -0.000177011
20 1 0.000027101 0.000038864 -0.000134154
21 1 -0.000111639 0.000064184 -0.000069993
22 1 0.000086287 0.000048091 -0.000110153
23 1 0.000088741 -0.000039327 0.000063074
24 1 0.000091868 -0.000021926 -0.000077616
25 1 0.000098394 0.000118833 0.000009293
26 1 -0.000056628 -0.000015320 -0.000031627
27 1 0.000013576 0.000028269 -0.000049201
28 1 -0.000085389 0.000016467 0.000110699
29 1 -0.000104753 -0.000147437 -0.000073283
30 1 -0.000063305 -0.000099391 -0.000018988
31 1 0.000091702 -0.000025139 -0.000037771
32 1 0.000015340 -0.000077895 0.000123944
33 1 0.000226576 -0.000296318 0.000045472
34 1 -0.000104424 0.000071957 -0.000037674
35 8 0.000539682 -0.001796889 -0.000797825
36 1 0.000093866 0.000035902 -0.000006564
37 6 -0.003141477 0.003321683 0.000555724
38 6 0.000594629 -0.001095171 -0.000356712
39 1 0.000067304 -0.000188081 0.000147669
40 8 0.001049479 -0.001319946 0.000515349
41 1 0.000064850 -0.000088409 0.000030769
42 1 0.000073187 0.000114630 -0.000276577
43 8 -0.000936867 -0.000040445 -0.000014127
44 6 0.002524903 0.001143231 0.000107309
45 1 0.000037711 -0.000110519 0.000248358
46 6 -0.000788024 0.000000739 -0.000060901
47 8 -0.000793413 -0.000790923 0.000296304
48 1 -0.000011299 -0.000003884 -0.000207009
49 1 -0.000065822 -0.000077797 0.000169954
50 1 -0.000090957 -0.000024881 0.000030126
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 1 2 3 4
DE= 9.62D-06 DEPred=-5.91D-05 R=-1.63D-01
Trust test=-1.63D-01 RLast= 1.10D-01 DXMaxT set to 2.06D-01
ITU= -1 1 1 0
Eigenvalues --- 0.00270 0.00500 0.00637 0.00679 0.00710
Eigenvalues --- 0.00750 0.00926 0.01047 0.01065 0.01275
Eigenvalues --- 0.01281 0.01382 0.01468 0.01651 0.01772
Eigenvalues --- 0.01827 0.01867 0.02031 0.02092 0.02094
Eigenvalues --- 0.02099 0.02127 0.02208 0.02237 0.02306
Eigenvalues --- 0.02934 0.03449 0.03672 0.03829 0.03977
Eigenvalues --- 0.04182 0.04308 0.04582 0.04790 0.04946
Eigenvalues --- 0.05080 0.05361 0.05611 0.05646 0.05804
Eigenvalues --- 0.06081 0.06444 0.06829 0.06922 0.07080
Eigenvalues --- 0.07373 0.07402 0.07528 0.07576 0.07584
Eigenvalues --- 0.07851 0.08137 0.08208 0.08484 0.09213
Eigenvalues --- 0.09347 0.09697 0.10449 0.10936 0.12406
Eigenvalues --- 0.13901 0.14775 0.15752 0.15970 0.15978
Eigenvalues --- 0.15980 0.15992 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16027 0.16160
Eigenvalues --- 0.16524 0.16928 0.17935 0.19461 0.21704
Eigenvalues --- 0.22309 0.22497 0.23071 0.24123 0.24372
Eigenvalues --- 0.24618 0.24847 0.24996 0.24997 0.25003
Eigenvalues --- 0.25016 0.25459 0.25820 0.26762 0.27216
Eigenvalues --- 0.27951 0.28312 0.29273 0.29820 0.30555
Eigenvalues --- 0.30939 0.31794 0.32293 0.32905 0.32982
Eigenvalues --- 0.33606 0.33747 0.33838 0.33879 0.33959
Eigenvalues --- 0.34012 0.34027 0.34060 0.34099 0.34129
Eigenvalues --- 0.34139 0.34166 0.34186 0.34213 0.34261
Eigenvalues --- 0.34339 0.34575 0.34726 0.34737 0.34936
Eigenvalues --- 0.35098 0.35128 0.35218 0.36227 0.37994
Eigenvalues --- 0.39313 0.41128 0.41699 0.44890 0.45222
Eigenvalues --- 0.45851 0.46036 0.47128 0.48991 0.51239
Eigenvalues --- 0.54219 0.55188 0.96990 1.00780
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2
DidBck=T Rises=F RFO-DIIS coefs: 0.46727 0.75421 -0.22148
R1 2.63447 -0.00013 -0.00012 0.00002 -0.00010 2.63437
R2 2.63713 0.00002 -0.00030 0.00055 0.00024 2.63737
R3 2.05816 -0.00011 0.00002 0.00016 0.00019 2.05835
R4 2.65148 0.00005 -0.00026 0.00033 0.00008 2.65155
R5 2.05919 -0.00012 0.00002 0.00014 0.00016 2.05935
R6 2.61441 -0.00006 -0.00031 0.00061 0.00030 2.61471
R7 2.63232 -0.00028 0.00028 -0.00115 -0.00087 2.63145
R8 2.61001 0.00000 -0.00039 0.00076 0.00037 2.61038
R9 2.56928 0.00035 0.00001 -0.00068 -0.00067 2.56861
R10 2.60589 0.00004 -0.00025 0.00021 -0.00004 2.60585
R11 2.85451 -0.00001 -0.00032 0.00046 0.00015 2.85466
R12 2.84094 -0.00013 -0.00067 0.00173 0.00106 2.84200
R13 2.91315 -0.00001 0.00004 -0.00085 -0.00082 2.91233
R14 2.93011 0.00003 -0.00033 0.00036 0.00002 2.93013
R15 2.90293 -0.00010 0.00011 -0.00052 -0.00041 2.90252
R16 2.91646 -0.00005 -0.00045 0.00031 -0.00015 2.91632
R17 2.84487 -0.00010 -0.00031 0.00064 0.00033 2.84521
R18 2.07994 -0.00006 -0.00012 0.00043 0.00031 2.08026
R19 2.94059 -0.00013 0.00045 -0.00137 -0.00093 2.93966
R20 2.77735 -0.00072 0.00088 -0.00193 -0.00105 2.77630
R21 2.07452 -0.00015 -0.00007 0.00034 0.00027 2.07479
R22 2.07601 -0.00001 -0.00005 0.00015 0.00010 2.07612
R23 2.07314 0.00017 -0.00029 0.00053 0.00025 2.07339
R24 2.89901 -0.00020 0.00031 -0.00120 -0.00088 2.89812
R25 2.75673 0.00003 0.00079 -0.00319 -0.00239 2.75434
R26 2.06740 -0.00012 -0.00013 0.00058 0.00044 2.06784
R27 2.84491 0.00007 -0.00072 0.00168 0.00096 2.84587
R28 2.07589 0.00024 -0.00050 0.00135 0.00085 2.07674
R29 2.71262 -0.00042 0.00133 -0.00398 -0.00265 2.70997
R30 2.51875 -0.00024 -0.00016 0.00012 -0.00004 2.51871
R31 2.05782 -0.00012 0.00006 -0.00009 -0.00002 2.05780
R32 2.06074 -0.00009 0.00004 0.00004 0.00008 2.06082
R33 2.87930 0.00003 -0.00002 -0.00046 -0.00048 2.87882
R34 2.07662 0.00000 -0.00017 0.00050 0.00033 2.07695
R35 2.07442 -0.00009 0.00001 0.00007 0.00008 2.07450
R36 2.75582 -0.00016 0.00025 -0.00116 -0.00091 2.75491
R37 2.07340 -0.00006 0.00001 0.00010 0.00011 2.07352
R38 2.09291 0.00007 -0.00029 0.00081 0.00051 2.09343
R39 2.74045 -0.00042 0.00080 -0.00235 -0.00155 2.73890
R40 2.07260 -0.00007 0.00002 0.00010 0.00011 2.07271
R41 2.09198 0.00010 -0.00035 0.00088 0.00052 2.09250
R42 2.07320 -0.00004 -0.00006 0.00026 0.00021 2.07341
R43 2.54366 -0.00053 0.00082 -0.00247 -0.00165 2.54201
R44 2.83114 0.00007 -0.00050 0.00073 0.00023 2.83137
R45 2.28874 0.00054 -0.00004 -0.00027 -0.00031 2.28843
R46 2.06341 -0.00001 0.00014 -0.00031 -0.00016 2.06325
R47 2.07157 0.00008 0.00004 0.00016 0.00021 2.07178
R48 2.07247 -0.00016 -0.00010 0.00017 0.00008 2.07254
R49 2.57086 -0.00013 0.00028 -0.00130 -0.00102 2.56985
R50 2.82747 0.00004 -0.00045 0.00068 0.00023 2.82770
R51 2.27800 0.00057 -0.00012 -0.00016 -0.00028 2.27772
R52 2.07033 0.00006 0.00001 0.00018 0.00019 2.07052
R53 2.07361 -0.00012 -0.00006 0.00016 0.00010 2.07371
R54 2.06353 -0.00001 0.00015 -0.00030 -0.00015 2.06338
A1 2.11396 -0.00002 -0.00019 0.00068 0.00049 2.11445
A2 2.10297 0.00000 0.00004 -0.00009 -0.00005 2.10291
A3 2.06479 0.00002 0.00016 -0.00061 -0.00045 2.06435
A4 2.10253 -0.00003 0.00004 -0.00014 -0.00010 2.10243
A5 2.08170 -0.00001 0.00001 0.00002 0.00002 2.08172
A6 2.09848 0.00004 -0.00004 0.00010 0.00006 2.09854
A7 2.06011 0.00013 0.00011 -0.00055 -0.00044 2.05967
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Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
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23 1 0 0.440401 -3.833396 -2.014957
24 1 0 -1.866141 -3.006393 -2.395450
25 1 0 -3.811311 -0.278927 2.628487
26 1 0 -3.182441 -1.340502 1.367246
27 1 0 -1.888211 1.181896 2.529543
28 1 0 -1.279261 -0.481397 2.596120
29 1 0 -3.805561 1.341992 -1.177431
30 1 0 -2.157832 2.329630 0.328887
31 1 0 -1.530964 1.883474 -2.415944
32 1 0 0.856109 2.448285 -2.113044
33 1 0 0.492196 3.026135 0.629051
34 1 0 0.575977 1.170992 2.011441
35 8 0 2.268533 2.167574 0.055334
36 1 0 -3.003254 -0.439238 -2.394490
37 6 0 2.851753 3.372451 -0.077396
38 6 0 4.345490 3.257396 -0.097447
39 1 0 -3.837753 -1.311370 -1.136234
40 8 0 2.226259 4.405323 -0.169155
41 1 0 4.789602 4.251498 -0.178731
42 1 0 4.690926 2.759973 0.816448
43 8 0 2.310466 -2.645133 -0.626672
44 6 0 2.826191 -3.083320 0.552888
45 1 0 4.652567 2.637485 -0.948481
46 6 0 4.291375 -3.358703 0.424509
47 8 0 2.163070 -3.216841 1.550499
48 1 0 4.482044 -3.988727 -0.451396
49 1 0 4.820092 -2.409131 0.272938
50 1 0 4.654698 -3.842327 1.333539
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999999 -0.000691 0.000212 -0.000934 Ang= -0.14 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 33107052.
NFock= 21 Conv=0.34D-08 -V/T= 2.0057
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000249664 -0.000012087 -0.000188595
2 6 -0.000142864 0.000078491 -0.000006042
3 6 0.000421327 -0.000310550 0.000204440
4 6 -0.000434092 -0.000048536 0.000537802
5 6 0.000154239 -0.000082285 0.000008439
6 6 0.000204697 0.000337454 0.000053416
7 6 -0.000736970 0.000044706 -0.000102388
8 6 0.000598271 0.000220410 0.000190937
9 6 -0.000076117 0.000164200 0.000438373
10 6 -0.000579087 -0.000044326 -0.000076265
11 6 0.000682713 -0.000686138 0.000121998
12 6 0.000282693 0.001071112 0.001491827
13 6 -0.000320276 0.000125401 -0.000186017
14 6 -0.000158982 -0.000174341 -0.000202405
15 8 0.000308168 0.000181089 -0.001119954
16 6 0.000749452 0.000042669 -0.000042759
17 6 -0.000841949 -0.000441268 -0.000107136
18 7 0.000886900 0.000335555 -0.000187895
19 6 -0.000504090 -0.000175013 0.000267569
20 1 0.000053355 0.000055716 -0.000190020
21 1 0.000010008 0.000107443 -0.000072420
22 1 0.000106147 0.000089930 -0.000185567
23 1 0.000131371 -0.000053541 0.000104698
24 1 0.000140554 -0.000042639 -0.000111381
25 1 0.000197465 0.000196330 0.000022981
26 1 0.000034676 0.000079422 -0.000019177
27 1 -0.000069162 0.000082557 -0.000063810
28 1 -0.000154808 -0.000005168 0.000176571
29 1 -0.000146075 -0.000177038 -0.000168282
30 1 -0.000150935 -0.000165831 -0.000013590
31 1 0.000115613 -0.000037379 -0.000056863
32 1 0.000035101 -0.000114135 0.000149888
33 1 0.000156770 -0.000282645 -0.000139028
34 1 -0.000224642 0.000126303 -0.000073103
35 8 -0.000611654 -0.000873272 -0.001219750
36 1 0.000163633 0.000052349 -0.000052781
37 6 -0.000033085 0.000113434 -0.000394103
38 6 -0.000467484 -0.000166280 -0.000117795
39 1 0.000159381 -0.000164646 0.000121765
40 8 0.000362270 0.000102797 0.000945219
41 1 0.000037739 0.000016256 0.000050764
42 1 0.000067961 0.000069446 0.000059859
43 8 -0.000354899 0.000657574 -0.000031969
44 6 -0.000094536 0.000080715 -0.000466345
45 1 0.000102673 0.000011554 -0.000015138
46 6 0.000037770 0.000532645 0.000111208
47 8 0.000237170 -0.000681581 0.000585732
48 1 0.000016145 -0.000107342 -0.000036912
49 1 -0.000061292 -0.000074628 -0.000043196
50 1 -0.000041596 -0.000054890 0.000047202
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 1 2 3 4 5
DE= -7.91D-05 DEPred=-8.97D-05 R= 8.82D-01
ITU= 1 -1 1 1 0
Eigenvalues --- 0.00313 0.00508 0.00637 0.00680 0.00712
Eigenvalues --- 0.00750 0.00926 0.01046 0.01064 0.01276
Eigenvalues --- 0.01288 0.01381 0.01469 0.01661 0.01772
Eigenvalues --- 0.01838 0.01867 0.02032 0.02092 0.02096
Eigenvalues --- 0.02102 0.02130 0.02209 0.02236 0.02309
Eigenvalues --- 0.02934 0.03537 0.03667 0.03833 0.04173
Eigenvalues --- 0.04308 0.04377 0.04700 0.04898 0.04950
Eigenvalues --- 0.05070 0.05374 0.05615 0.05649 0.05819
Eigenvalues --- 0.06079 0.06497 0.06822 0.06917 0.07074
Eigenvalues --- 0.07378 0.07440 0.07534 0.07569 0.07589
Eigenvalues --- 0.07883 0.08140 0.08211 0.08506 0.09221
Eigenvalues --- 0.09365 0.09731 0.10499 0.10958 0.12510
Eigenvalues --- 0.13916 0.14764 0.15759 0.15972 0.15980
Eigenvalues --- 0.15992 0.15993 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16010 0.16065 0.16227
Eigenvalues --- 0.16651 0.16925 0.17959 0.19463 0.21805
Eigenvalues --- 0.22317 0.22533 0.23089 0.24146 0.24599
Eigenvalues --- 0.24658 0.24985 0.25000 0.25001 0.25018
Eigenvalues --- 0.25291 0.25470 0.26025 0.26792 0.27268
Eigenvalues --- 0.27969 0.28296 0.29458 0.29955 0.30879
Eigenvalues --- 0.31727 0.31796 0.32328 0.32933 0.33017
Eigenvalues --- 0.33656 0.33838 0.33876 0.33922 0.33981
Eigenvalues --- 0.34025 0.34060 0.34100 0.34127 0.34138
Eigenvalues --- 0.34167 0.34185 0.34194 0.34254 0.34284
Eigenvalues --- 0.34345 0.34606 0.34728 0.34758 0.34939
Eigenvalues --- 0.35103 0.35129 0.35221 0.37045 0.38679
Eigenvalues --- 0.39560 0.40928 0.41339 0.44804 0.45231
Eigenvalues --- 0.45801 0.45902 0.47330 0.49639 0.51398
Eigenvalues --- 0.54386 0.54890 0.97350 1.02290
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2
DidBck=F Rises=F RFO-DIIS coefs: 1.07523 -0.06968 -0.19823 0.19268
R1 2.63437 -0.00017 -0.00015 -0.00011 -0.00027 2.63410
R2 2.63737 -0.00009 -0.00013 0.00002 -0.00010 2.63727
R3 2.05835 -0.00017 -0.00004 -0.00027 -0.00031 2.05803
R4 2.65155 0.00003 -0.00009 0.00015 0.00006 2.65161
R5 2.05935 -0.00018 -0.00005 -0.00029 -0.00035 2.05900
R6 2.61471 -0.00016 -0.00020 0.00002 -0.00018 2.61452
R7 2.63145 -0.00011 -0.00017 -0.00009 -0.00026 2.63119
R8 2.61038 -0.00007 -0.00016 -0.00001 -0.00017 2.61022
R9 2.56861 0.00058 0.00015 0.00057 0.00072 2.56933
R10 2.60585 0.00009 -0.00010 -0.00004 -0.00014 2.60571
R11 2.85466 -0.00006 -0.00015 -0.00010 -0.00025 2.85441
R12 2.84200 -0.00021 -0.00037 -0.00033 -0.00070 2.84131
R13 2.91233 0.00009 -0.00012 0.00030 0.00018 2.91251
R14 2.93013 0.00005 -0.00016 0.00040 0.00024 2.93037
R15 2.90252 0.00001 -0.00041 0.00068 0.00027 2.90279
R16 2.91632 -0.00004 -0.00001 -0.00005 -0.00006 2.91626
R17 2.84521 -0.00016 -0.00023 -0.00015 -0.00038 2.84483
R18 2.08026 -0.00013 -0.00008 -0.00014 -0.00023 2.08003
R19 2.93966 0.00005 -0.00036 0.00105 0.00069 2.94035
R20 2.77630 -0.00033 -0.00079 0.00065 -0.00015 2.77616
R21 2.07479 -0.00025 -0.00011 -0.00038 -0.00049 2.07430
R22 2.07612 -0.00003 -0.00002 -0.00004 -0.00006 2.07605
R23 2.07339 0.00009 0.00016 -0.00010 0.00006 2.07345
R24 2.89812 0.00001 -0.00033 0.00057 0.00023 2.89836
R25 2.75434 0.00045 0.00017 0.00050 0.00067 2.75501
R26 2.06784 -0.00023 -0.00009 -0.00035 -0.00044 2.06741
R27 2.84587 -0.00004 -0.00013 0.00018 0.00005 2.84592
R28 2.07674 0.00008 0.00013 0.00007 0.00020 2.07694
R29 2.70997 0.00028 -0.00028 0.00081 0.00053 2.71050
R30 2.51871 -0.00025 -0.00021 -0.00013 -0.00034 2.51837
R31 2.05780 -0.00016 -0.00002 -0.00035 -0.00038 2.05742
R32 2.06082 -0.00012 -0.00004 -0.00019 -0.00023 2.06059
R33 2.87882 0.00008 -0.00013 0.00034 0.00022 2.87903
R34 2.07695 -0.00008 -0.00002 -0.00015 -0.00017 2.07678
R35 2.07450 -0.00012 -0.00006 -0.00016 -0.00022 2.07428
R36 2.75491 0.00006 -0.00015 0.00020 0.00005 2.75497
R37 2.07352 -0.00008 -0.00005 -0.00006 -0.00011 2.07340
R38 2.09343 -0.00004 0.00002 -0.00011 -0.00009 2.09334
R39 2.73890 -0.00002 -0.00036 0.00043 0.00007 2.73898
R40 2.07271 -0.00009 -0.00004 -0.00012 -0.00016 2.07254
R41 2.09250 -0.00003 0.00008 -0.00019 -0.00011 2.09239
R42 2.07341 -0.00009 -0.00003 -0.00013 -0.00015 2.07326
R43 2.54201 0.00010 -0.00032 0.00054 0.00022 2.54223
R44 2.83137 -0.00003 -0.00010 -0.00008 -0.00018 2.83119
R45 2.28843 0.00096 -0.00001 0.00077 0.00077 2.28920
R46 2.06325 0.00004 0.00002 0.00006 0.00008 2.06333
R47 2.07178 -0.00007 -0.00002 -0.00012 -0.00014 2.07165
R48 2.07254 -0.00008 -0.00001 -0.00017 -0.00018 2.07237
R49 2.56985 0.00015 -0.00013 0.00025 0.00012 2.56997
R50 2.82770 0.00001 -0.00014 0.00016 0.00002 2.82772
R51 2.27772 0.00088 0.00003 0.00058 0.00061 2.27833
R52 2.07052 -0.00005 0.00000 -0.00008 -0.00008 2.07044
R53 2.07371 -0.00009 -0.00002 -0.00015 -0.00017 2.07354
R54 2.06338 0.00001 0.00002 -0.00001 0.00002 2.06340
A1 2.11445 -0.00011 -0.00012 -0.00015 -0.00027 2.11417
A2 2.10291 0.00003 0.00002 0.00008 0.00009 2.10301
A3 2.06435 0.00008 0.00010 0.00009 0.00019 2.06454
A4 2.10243 -0.00001 -0.00003 -0.00003 -0.00005 2.10238
A5 2.08172 -0.00003 -0.00002 -0.00007 -0.00010 2.08162
A6 2.09854 0.00003 0.00005 0.00012 0.00017 2.09871
A7 2.05967 0.00022 0.00020 0.00029 0.00049 2.06016
A8 2.08823 -0.00025 0.00001 -0.00097 -0.00096 2.08727
A9 2.12917 0.00003 -0.00016 0.00069 0.00053 2.12970
A10 2.09673 -0.00009 -0.00011 -0.00022 -0.00033 2.09640
A11 2.21958 -0.00017 -0.00010 -0.00023 -0.00033 2.21925
A12 1.96400 0.00026 0.00024 0.00044 0.00069 1.96469
A13 2.03994 0.00005 0.00004 0.00007 0.00011 2.04005
A14 2.17019 -0.00012 -0.00006 -0.00007 -0.00013 2.17007
A15 2.06590 0.00007 0.00000 0.00002 0.00003 2.06592
A16 2.14140 -0.00007 0.00001 0.00005 0.00007 2.14147
A17 1.91242 0.00004 0.00000 0.00012 0.00012 1.91254
A18 2.21428 0.00005 0.00007 -0.00004 0.00004 2.21431
A19 1.85257 -0.00005 0.00005 -0.00019 -0.00014 1.85243
A20 1.75225 0.00005 0.00014 0.00000 0.00014 1.75239
A21 1.96285 0.00009 0.00007 0.00104 0.00111 1.96397
A22 2.03490 0.00004 0.00022 -0.00043 -0.00021 2.03470
A23 1.90449 -0.00001 -0.00022 0.00009 -0.00013 1.90436
A24 1.95092 -0.00011 -0.00021 -0.00042 -0.00062 1.95030
A25 1.86290 0.00002 -0.00003 -0.00017 -0.00020 1.86269
A26 1.91923 -0.00004 -0.00012 -0.00050 -0.00062 1.91860
A27 1.90796 -0.00001 -0.00007 0.00011 0.00004 1.90800
A28 2.01838 -0.00009 -0.00014 -0.00025 -0.00039 2.01800
A29 1.85102 -0.00001 0.00001 -0.00031 -0.00030 1.85072
A30 1.90119 0.00012 0.00035 0.00113 0.00147 1.90266
A31 1.97699 0.00010 0.00054 0.00028 0.00082 1.97781
A32 1.87121 -0.00012 0.00004 -0.00146 -0.00142 1.86980
A33 1.88111 0.00006 0.00058 -0.00011 0.00048 1.88159
A34 2.00046 -0.00004 -0.00105 0.00135 0.00030 2.00075
A35 1.87594 -0.00007 -0.00010 -0.00036 -0.00046 1.87548
A36 1.85089 0.00007 0.00004 0.00026 0.00030 1.85119
A37 1.99892 -0.00013 -0.00009 -0.00002 -0.00011 1.99881
A38 1.87785 0.00006 0.00014 -0.00042 -0.00028 1.87757
A39 1.93511 0.00015 0.00025 0.00037 0.00062 1.93573
A40 1.89950 -0.00006 -0.00029 -0.00009 -0.00038 1.89912
A41 1.90974 -0.00010 -0.00038 -0.00036 -0.00074 1.90900
A42 1.83492 0.00010 0.00042 0.00056 0.00098 1.83590
A43 1.95286 -0.00027 -0.00038 -0.00062 -0.00100 1.95186
A44 1.86132 0.00021 0.00018 0.00046 0.00065 1.86196
A45 1.95600 0.00010 0.00039 0.00041 0.00080 1.95680
A46 1.95031 -0.00010 -0.00049 -0.00049 -0.00099 1.94932
A47 1.90208 0.00014 0.00032 0.00035 0.00067 1.90276
A48 1.83831 -0.00007 -0.00001 -0.00008 -0.00010 1.83822
A49 1.98896 0.00018 0.00025 -0.00050 -0.00025 1.98871
A50 1.85894 -0.00006 0.00007 -0.00060 -0.00052 1.85842
A51 1.88852 -0.00052 -0.00080 -0.00253 -0.00333 1.88519
A52 1.88753 0.00012 0.00086 0.00138 0.00224 1.88977
A53 1.95514 0.00017 -0.00047 0.00161 0.00114 1.95628
A54 1.87942 0.00011 0.00011 0.00064 0.00074 1.88016
A55 2.08751 -0.00012 -0.00008 -0.00073 -0.00081 2.08669
A56 2.05979 0.00013 0.00006 0.00078 0.00084 2.06062
A57 2.13409 -0.00001 0.00000 -0.00015 -0.00015 2.13394
A58 2.08620 0.00006 -0.00006 -0.00010 -0.00016 2.08605
A59 2.08988 0.00000 0.00008 0.00011 0.00019 2.09007
A60 2.10710 -0.00006 -0.00002 -0.00002 -0.00004 2.10705
A61 1.88407 -0.00053 -0.00033 -0.00058 -0.00091 1.88316
A62 1.95389 -0.00014 -0.00054 0.00037 -0.00016 1.95373
A63 1.88829 -0.00003 0.00020 -0.00028 -0.00008 1.88821
A64 1.91716 0.00013 -0.00010 0.00042 0.00032 1.91747
A65 1.91026 0.00015 0.00049 0.00022 0.00071 1.91097
A66 1.91492 -0.00013 -0.00030 -0.00095 -0.00125 1.91367
A67 1.87757 0.00003 0.00029 0.00023 0.00052 1.87808
A68 1.94157 -0.00009 -0.00018 -0.00041 -0.00060 1.94097
A69 1.91119 -0.00005 -0.00024 -0.00054 -0.00078 1.91041
A70 1.91749 0.00002 0.00013 0.00040 0.00052 1.91802
A71 1.88822 -0.00003 -0.00030 -0.00052 -0.00082 1.88740
A72 1.94776 0.00006 0.00024 0.00039 0.00062 1.94838
A73 1.85513 0.00010 0.00037 0.00069 0.00106 1.85620
A74 1.97446 0.00016 -0.00027 -0.00001 -0.00026 1.97420
A75 1.98950 -0.00028 -0.00156 0.00038 -0.00116 1.98834
A76 1.95559 -0.00004 -0.00070 -0.00020 -0.00087 1.95472
A77 1.91704 -0.00021 -0.00038 -0.00039 -0.00077 1.91626
A78 1.98727 -0.00004 -0.00024 0.00032 0.00009 1.98736
A79 1.90834 -0.00023 -0.00028 -0.00052 -0.00079 1.90755
A80 1.88794 0.00011 0.00014 0.00008 0.00022 1.88816
A81 1.88671 0.00020 0.00032 0.00032 0.00064 1.88735
A82 1.87367 0.00020 0.00049 0.00021 0.00069 1.87436
A83 2.05040 -0.00175 -0.00224 -0.00175 -0.00398 2.04642
A84 1.94420 -0.00001 0.00013 -0.00015 -0.00002 1.94417
A85 2.15016 -0.00039 -0.00074 0.00004 -0.00071 2.14946
A86 2.18882 0.00040 0.00064 0.00011 0.00073 2.18956
A87 1.91410 -0.00013 -0.00028 -0.00033 -0.00061 1.91350
A88 1.91538 -0.00001 0.00004 -0.00016 -0.00012 1.91526
A89 1.91020 0.00013 0.00013 0.00052 0.00066 1.91086
A90 1.92517 0.00000 -0.00001 -0.00030 -0.00031 1.92486
A91 1.92088 -0.00001 0.00000 0.00002 0.00002 1.92090
A92 1.87776 0.00002 0.00012 0.00027 0.00039 1.87815
A93 2.06397 -0.00097 -0.00112 -0.00100 -0.00212 2.06185
A94 1.93502 -0.00016 -0.00007 -0.00040 -0.00047 1.93455
A95 2.14714 -0.00024 -0.00032 -0.00017 -0.00050 2.14665
A96 2.20102 0.00041 0.00040 0.00056 0.00096 2.20198
A97 1.92283 0.00004 0.00006 0.00002 0.00008 1.92291
A98 1.90114 0.00012 0.00008 0.00068 0.00076 1.90190
A99 1.91336 -0.00015 -0.00025 -0.00052 -0.00077 1.91259
A100 1.87896 0.00001 0.00013 0.00016 0.00030 1.87925
A101 1.93152 -0.00003 -0.00005 -0.00044 -0.00049 1.93103
A102 1.91553 0.00001 0.00004 0.00013 0.00017 1.91569
D1 -0.04987 -0.00001 -0.00023 -0.00026 -0.00049 -0.05036
D2 3.05808 0.00001 -0.00013 0.00035 0.00022 3.05830
D3 -3.13206 -0.00002 -0.00014 -0.00059 -0.00073 -3.13279
D4 -0.02411 0.00000 -0.00004 0.00002 -0.00002 -0.02413
D5 0.03931 0.00004 0.00054 0.00039 0.00093 0.04024
D6 -2.98609 0.00000 0.00001 0.00031 0.00033 -2.98576
D7 3.12278 0.00005 0.00044 0.00071 0.00116 3.12394
D8 0.09738 0.00000 -0.00008 0.00063 0.00056 0.09794
D9 -0.04415 -0.00001 -0.00007 0.00010 0.00003 -0.04413
D10 2.96669 0.00001 -0.00020 0.00033 0.00014 2.96683
D11 3.13140 -0.00003 -0.00017 -0.00051 -0.00068 3.13073
D12 -0.14094 0.00000 -0.00030 -0.00028 -0.00057 -0.14151
D13 0.06562 -0.00005 -0.00055 -0.00037 -0.00092 0.06470
D14 -2.98814 -0.00009 -0.00112 -0.00029 -0.00141 -2.98954
D15 3.08813 -0.00002 0.00000 -0.00041 -0.00041 3.08772
D16 0.03438 -0.00006 -0.00058 -0.00032 -0.00090 0.03348
D17 -2.06337 -0.00002 0.00070 -0.00533 -0.00463 -2.06801
D18 1.19919 -0.00007 0.00013 -0.00538 -0.00525 1.19394
D19 -0.16777 0.00004 0.00026 0.00022 0.00049 -0.16729
D20 -3.13515 -0.00002 -0.00024 -0.00056 -0.00080 -3.13596
D21 2.89807 0.00006 0.00075 0.00012 0.00087 2.89894
D22 -0.06931 0.00000 0.00024 -0.00066 -0.00042 -0.06973
D23 2.92767 0.00013 0.00078 0.00140 0.00218 2.92985
D24 -0.13169 0.00011 0.00026 0.00150 0.00176 -0.12993
D25 0.15333 0.00000 0.00006 -0.00006 0.00000 0.15333
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31 H 4.009680 3.460915 2.109481 1.090417 4.683106
32 H 3.454046 2.235220 1.088742 2.123795 3.907451
33 H 2.125254 1.099068 2.124639 2.843621 3.352728
34 H 1.094024 2.154748 3.447703 3.871707 2.040892
35 O 2.402144 1.434337 2.439219 3.662288 2.687067
36 H 4.980422 5.249760 4.282487 3.143605 5.265297
37 C 3.603630 2.373654 3.129184 4.407576 4.024215
38 C 4.689480 3.691150 4.420632 5.740777 4.736267
39 H 5.241975 5.931582 5.333455 4.207630 5.515439
40 O 4.080454 2.677332 3.202036 4.341798 4.822295
41 H 5.611772 4.494383 5.134576 6.440652 5.784601
42 H 4.659225 3.973099 4.967356 6.243291 4.575189
43 O 4.343412 5.048308 5.252153 5.661082 2.944851
44 C 4.690751 5.590577 6.102792 6.568309 3.248591
45 H 4.945681 3.989537 4.461083 5.785716 4.740091
46 C 5.797809 6.486930 7.035013 7.678694 4.359471
47 O 4.523632 5.682188 6.342924 6.682365 3.216578
48 H 6.532474 7.142673 7.501024 8.097765 5.080128
49 H 5.565181 6.036806 6.636250 7.442750 4.195775
50 H 6.381982 7.183264 7.872384 8.507581 4.987467
16 17 18 19 20
16 C 0.000000
17 C 1.523518 0.000000
18 N 2.460397 1.457866 0.000000
19 C 3.758619 2.410200 1.449404 0.000000
20 H 4.548253 3.359125 2.092897 1.096743 0.000000
21 H 4.172009 2.724803 2.150689 1.107243 1.785144
22 H 4.028446 2.663440 2.086936 1.097121 1.776417
23 H 6.131471 6.314059 6.766859 7.467187 8.005777
24 H 5.439214 5.101287 5.161056 5.542182 5.929452
25 H 2.153755 1.097199 2.079721 2.587893 3.598769
26 H 2.167210 1.107747 2.131495 2.727265 3.724364
27 H 1.098987 2.155498 2.792951 4.075478 4.762085
28 H 1.097663 2.156482 3.399429 4.559023 5.452889
29 H 3.880642 3.352398 2.062903 2.586341 2.296626
30 H 2.680353 3.138022 2.534291 3.829738 3.968863
31 H 4.695046 4.949954 4.165559 5.111509 4.941346
32 H 5.362715 6.219352 5.871422 7.099771 7.121768
33 H 3.864247 5.091842 5.058195 6.466200 6.708242
34 H 2.577037 4.087403 4.720279 6.144571 6.744554
35 O 4.912266 6.238368 6.431224 7.853787 8.179610
36 H 4.572005 4.100052 3.399185 3.801407 3.794593
37 C 5.992904 7.314325 7.377754 8.788681 9.012201
38 C 7.176441 8.553433 8.735545 10.157613 10.427526
39 H 4.010234 3.071346 2.633563 2.691922 3.060379
40 O 6.196337 7.430985 7.303959 8.669916 8.775967
41 H 8.034218 9.403501 9.504027 10.915630 11.121217
42 H 7.088002 8.537110 8.894301 10.337382 10.711300
43 O 5.672901 6.458270 7.135843 8.212030 8.834115
44 C 5.885923 6.769260 7.666197 8.761474 9.495351
45 H 7.495824 8.809060 8.977975 10.372007 10.632521
46 C 7.259872 8.224810 9.101195 10.229408 10.938185
47 O 5.285039 6.137024 7.200758 8.259640 9.088217
48 H 7.968809 8.822567 9.625867 10.687731 11.357322
49 H 7.352789 8.449173 9.241458 10.457541 11.108328
50 H 7.677676 8.655516 9.652931 10.766689 11.542835
21 22 23 24 25
21 H 0.000000
22 H 1.776488 0.000000
23 H 6.963273 8.292142 0.000000
24 H 4.927094 6.470883 2.479368 0.000000
25 H 2.964540 2.364247 7.231876 6.039023 0.000000
26 H 2.575858 3.104235 5.549856 4.320428 1.765030
27 H 4.713888 4.167424 7.156910 6.464844 2.416311
28 H 4.808755 4.733836 5.953276 5.622014 2.539616
29 H 3.102151 3.542728 6.745090 4.913888 4.136101
30 H 4.597275 4.372812 7.086950 5.998681 3.847741
31 H 5.477446 6.050264 6.059360 4.902129 5.941987
32 H 7.505651 7.915182 6.296953 6.104981 7.188984
33 H 7.118858 6.948086 7.352820 7.149442 5.777905
34 H 6.609209 6.485701 6.423665 6.544407 4.660842
35 O 8.298516 8.442435 6.607530 7.063942 7.036743
36 H 3.614543 4.885237 4.849400 2.807257 5.088843
37 C 9.327658 9.352165 7.836577 8.259544 8.064471
38 C 10.635550 10.724080 8.317939 9.113643 9.298757
39 H 2.156268 3.682984 5.044115 2.890395 3.900796
40 O 9.318697 9.204271 8.617709 8.739902 8.136934
41 H 11.455411 11.463346 9.356677 10.086239 10.119860
42 H 10.793954 10.834247 8.355409 9.315233 9.212990
43 O 8.006371 8.913896 2.613586 4.548890 7.329347
44 C 8.570722 9.335053 3.585515 5.541626 7.499298
45 H 10.757120 11.021826 7.785629 8.736565 9.635250
46 C 10.053958 10.809551 4.584287 6.781347 8.944766
47 O 8.070455 8.719085 4.009800 5.642761 6.741791
48 H 10.431032 11.333256 4.338245 6.712750 9.594295
49 H 10.383972 11.054986 5.140742 7.221341 9.200342
50 H 10.586645 11.263026 5.385419 7.558620 9.274192
26 27 28 29 30
26 H 0.000000
27 H 3.064585 0.000000
28 H 2.421814 1.772681 0.000000
29 H 3.748726 4.178541 4.893064 0.000000
30 H 3.948525 2.496880 3.716738 2.441826 0.000000
31 H 5.237565 5.008076 5.547180 2.645359 2.851230
32 H 6.541049 5.538705 5.943355 4.880663 3.880451
33 H 5.752938 3.556713 4.393725 4.955209 2.753833
34 H 4.566748 2.516962 2.553519 5.422841 3.413935
35 O 6.612865 4.932007 5.103077 6.251939 4.436136
36 H 3.870606 5.303429 5.278428 2.300835 3.976065
37 C 7.791208 5.837334 6.254609 7.038780 5.129130
38 C 8.943197 7.076087 7.276116 8.436602 6.579544
39 H 2.583703 4.841302 4.595756 2.653817 4.268261
40 O 8.036485 5.886765 6.625945 6.824898 4.869178
41 H 9.861037 7.836084 8.189339 9.118522 7.221151
42 H 8.903152 6.980368 7.032812 8.840858 6.877187
43 O 5.991352 6.499373 5.289406 7.319669 6.754201
44 C 6.311027 6.653013 5.270735 8.153702 7.356097
45 H 9.082795 7.545194 7.577915 8.555670 6.933757
46 C 7.800760 7.947655 6.634027 9.494279 8.595052
47 O 5.667617 6.049221 4.512268 7.982647 7.125470
48 H 8.312833 8.727039 7.400529 9.879847 9.198078
49 H 8.151208 7.935637 6.808703 9.512504 8.431478
50 H 8.227040 8.326503 6.930332 10.228660 9.238379
31 32 33 34 35
31 H 0.000000
32 H 2.471089 0.000000
33 H 3.830503 2.827789 0.000000
34 H 4.955218 4.327271 2.315603 0.000000
35 O 4.542262 2.605818 2.055526 2.768471 0.000000
36 H 2.752962 4.831498 5.778199 5.901862 6.373924
37 C 5.174320 2.982539 2.490041 3.799052 1.345291
38 C 6.456312 4.100252 3.929133 4.800876 2.350487
39 H 4.145065 6.094412 6.376345 5.960999 7.127913
40 O 5.029218 3.052956 2.359302 4.246050 2.249406
41 H 7.094466 4.721514 4.542701 5.668806 3.279012
42 H 7.063513 4.832000 4.209155 4.575878 2.608087
43 O 6.198511 5.499189 6.087588 4.952883 4.860688
44 C 7.236483 6.441373 6.534756 5.021866 5.295404
45 H 6.395752 3.972696 4.469318 5.243558 2.628960
46 C 8.326964 7.201372 7.427615 6.063298 5.888817
47 O 7.431759 6.859656 6.514914 4.673962 5.573378
48 H 8.630168 7.572689 8.143011 6.921426 6.561435
49 H 8.115403 6.699540 6.954370 5.816275 5.238318
50 H 9.216162 8.105848 8.051372 6.485900 6.577379
36 37 38 39 40
36 H 0.000000
37 C 7.354174 0.000000
38 C 8.537543 1.498202 0.000000
39 H 1.744271 8.228615 9.426475 0.000000
40 O 7.452118 1.211393 2.411943 8.376970 0.000000
41 H 9.352131 2.129830 1.091869 10.302650 2.568212
42 H 8.936051 2.134406 1.096268 9.655955 3.122607
43 O 6.017604 6.063470 6.266081 6.311599 7.058611
44 C 7.044203 6.479363 6.548490 7.097516 7.538897
45 H 8.373621 2.131498 1.096649 9.360441 3.103250
46 C 8.345281 6.895239 6.633348 8.525586 8.048657
47 O 7.063620 6.810389 7.019231 6.841256 7.802319
48 H 8.510112 7.547770 7.258552 8.767421 8.693034
49 H 8.493486 6.112333 5.695897 8.838284 7.299028
50 H 9.168604 7.558512 7.240601 9.196845 8.718013
41 42 43 44 45
41 H 0.000000
42 H 1.795547 0.000000
43 O 7.340499 6.097302 0.000000
44 C 7.624904 6.151641 1.359969 0.000000
45 H 1.793382 1.769708 5.776136 6.172428 0.000000
46 C 7.647793 6.157830 2.353012 1.496366 6.143680
47 O 8.096886 6.536295 2.255838 1.205640 6.812734
48 H 8.252397 6.889763 2.560706 2.137837 6.636446
49 H 6.674432 5.215221 2.675291 2.123827 5.176200
50 H 8.229234 6.629498 3.281523 2.127589 6.846334
46 47 48 49 50
46 C 0.000000
47 O 2.412849 0.000000
48 H 1.095628 3.159564 0.000000
49 H 1.097269 3.058379 1.770410 0.000000
50 H 1.091902 2.578396 1.798898 1.790646 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.082209 -2.952592 -1.486794
2 6 0 -1.217742 -2.490942 -1.686754
3 6 0 0.973245 -2.264851 -0.661737
4 6 0 0.514344 -1.135428 -0.007509
5 6 0 -1.679449 -1.350938 -1.011392
6 6 0 -0.810478 -0.760617 -0.118234
7 6 0 -1.047077 0.494424 0.675219
8 6 0 -1.874494 1.425476 -0.232487
9 6 0 -3.192291 0.685437 -0.544367
10 6 0 -2.981560 -0.648842 -1.316588
11 6 0 0.414991 0.924458 0.961674
12 6 0 0.833969 2.126621 0.106317
13 6 0 0.230824 2.134792 -1.273604
14 6 0 -1.057918 1.833445 -1.429587
15 8 0 1.252443 -0.240124 0.701178
16 6 0 -1.827649 0.232460 1.972007
17 6 0 -3.232790 -0.287379 1.695503
18 7 0 -3.923291 0.550717 0.722788
19 6 0 -5.311329 0.165449 0.562506
20 1 0 -5.798362 0.825704 -0.165304
21 1 0 -5.450071 -0.880601 0.227067
22 1 0 -5.830762 0.273540 1.522808
23 1 0 0.443821 -3.832553 -2.016857
24 1 0 -1.862855 -3.006848 -2.397282
25 1 0 -3.814470 -0.281113 2.625801
26 1 0 -3.185640 -1.343392 1.364267
27 1 0 -1.889364 1.176175 2.531798
28 1 0 -1.283519 -0.488538 2.595665
29 1 0 -3.802960 1.340396 -1.179184
30 1 0 -2.158128 2.326735 0.332164
31 1 0 -1.526782 1.883723 -2.412769
32 1 0 0.858786 2.450090 -2.105234
33 1 0 0.488318 3.023771 0.638857
34 1 0 0.574360 1.164904 2.016982
35 8 0 2.267265 2.166202 0.068674
36 1 0 -3.001480 -0.440874 -2.395140
37 6 0 2.846499 3.371108 -0.081312
38 6 0 4.340566 3.261032 -0.097338
39 1 0 -3.836175 -1.312862 -1.136011
40 8 0 2.216591 4.400278 -0.188551
41 1 0 4.780715 4.255535 -0.194336
42 1 0 4.686304 2.780721 0.825467
43 8 0 2.312627 -2.643909 -0.629226
44 6 0 2.828005 -3.077166 0.552379
45 1 0 4.651744 2.628410 -0.937336
46 6 0 4.293506 -3.351526 0.425319
47 8 0 2.164074 -3.205581 1.550513
48 1 0 4.484683 -3.987711 -0.445956
49 1 0 4.821648 -2.402783 0.267353
50 1 0 4.656920 -3.828899 1.337621
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000064 0.000138 -0.000400 Ang= 0.05 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 32987568.
NFock= 19 Conv=0.49D-08 -V/T= 2.0057
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000113212 0.000008782 -0.000106729
2 6 -0.000042848 0.000027164 0.000037862
3 6 0.000193002 -0.000147710 0.000233976
4 6 -0.000287625 -0.000017254 0.000250759
5 6 0.000025877 -0.000100663 0.000009214
6 6 0.000212578 0.000129840 -0.000002855
7 6 -0.000393030 -0.000108138 -0.000159342
8 6 0.000267094 0.000209916 0.000088954
9 6 0.000003489 0.000076442 0.000173223
10 6 -0.000300135 -0.000035053 -0.000014331
11 6 0.000389388 -0.000291553 0.000275608
12 6 -0.000034540 0.000415813 0.000953012
13 6 0.000002900 0.000075276 -0.000194871
14 6 0.000023173 -0.000113706 -0.000019143
15 8 0.000027139 0.000072176 -0.000576848
16 6 0.000361648 0.000041481 -0.000056158
17 6 -0.000418585 -0.000287778 -0.000079991
18 7 0.000430939 0.000217698 -0.000066761
19 6 -0.000348583 -0.000148076 0.000276261
20 1 0.000032157 0.000026182 -0.000082571
21 1 0.000016566 0.000069364 -0.000062341
22 1 0.000049841 0.000040157 -0.000085586
23 1 0.000048352 -0.000018113 0.000038414
24 1 0.000044838 -0.000016483 -0.000024156
25 1 0.000097094 0.000087561 0.000003637
26 1 0.000046395 0.000087914 -0.000005242
27 1 -0.000057456 0.000053280 -0.000016401
28 1 -0.000067704 0.000006927 0.000042225
29 1 -0.000076742 -0.000082365 -0.000045452
30 1 -0.000097562 -0.000063355 -0.000009581
31 1 0.000007056 -0.000018319 -0.000036080
32 1 -0.000014883 -0.000050924 0.000045850
33 1 0.000050919 -0.000091586 -0.000136910
34 1 -0.000100379 0.000061861 -0.000043017
35 8 -0.000181262 -0.000277474 -0.000694214
36 1 0.000112054 0.000016900 0.000006525
37 6 0.000145272 0.000073822 -0.000197750
38 6 -0.000243538 -0.000010000 -0.000038778
39 1 0.000096796 -0.000091124 0.000067505
40 8 0.000070020 0.000011180 0.000353382
41 1 0.000022213 0.000013303 -0.000001246
42 1 0.000052450 0.000021951 0.000031464
43 8 -0.000244352 0.000363586 -0.000036969
44 6 0.000271930 -0.000020220 -0.000305369
45 1 0.000048695 0.000004823 -0.000005809
46 6 -0.000023386 0.000192969 0.000063618
47 8 -0.000031452 -0.000263029 0.000179533
48 1 -0.000012506 -0.000070182 -0.000020428
49 1 -0.000031921 -0.000054031 0.000012086
50 1 -0.000028175 -0.000029233 -0.000018181
-------------------------------------------------------------------
Berny optimization.
6
DE= -2.48D-05 DEPred=-1.51D-05 R= 1.64D+00
Trust test= 1.64D+00 RLast= 3.88D-02 DXMaxT set to 2.96D-01
ITU= 1 1 -1 1 1 0
Eigenvalues --- 0.00288 0.00507 0.00644 0.00682 0.00715
Eigenvalues --- 0.00751 0.00925 0.01047 0.01133 0.01279
Eigenvalues --- 0.01320 0.01385 0.01475 0.01678 0.01770
Eigenvalues --- 0.01784 0.01869 0.02031 0.02092 0.02096
Eigenvalues --- 0.02105 0.02126 0.02208 0.02242 0.02278
Eigenvalues --- 0.02941 0.03480 0.03675 0.03835 0.04115
Eigenvalues --- 0.04176 0.04316 0.04706 0.04851 0.04949
Eigenvalues --- 0.05040 0.05372 0.05617 0.05671 0.05804
Eigenvalues --- 0.06099 0.06363 0.06842 0.06913 0.07073
Eigenvalues --- 0.07373 0.07419 0.07517 0.07577 0.07581
Eigenvalues --- 0.07705 0.08145 0.08211 0.08476 0.09214
Eigenvalues --- 0.09334 0.09657 0.10442 0.10921 0.12436
Eigenvalues --- 0.13896 0.14642 0.15826 0.15907 0.15973
Eigenvalues --- 0.15981 0.15993 0.15999 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16019 0.16055 0.16149
Eigenvalues --- 0.16636 0.17031 0.18042 0.19499 0.21798
Eigenvalues --- 0.22297 0.22511 0.23090 0.24128 0.24516
Eigenvalues --- 0.24622 0.24973 0.24991 0.25001 0.25022
Eigenvalues --- 0.25103 0.25456 0.25541 0.26618 0.26826
Eigenvalues --- 0.27565 0.28176 0.28535 0.29652 0.29967
Eigenvalues --- 0.30928 0.31799 0.32329 0.32937 0.33006
Eigenvalues --- 0.33608 0.33745 0.33838 0.33882 0.33979
Eigenvalues --- 0.34011 0.34027 0.34065 0.34100 0.34128
Eigenvalues --- 0.34140 0.34184 0.34202 0.34262 0.34315
Eigenvalues --- 0.34343 0.34582 0.34719 0.34732 0.34943
Eigenvalues --- 0.35028 0.35138 0.35140 0.35240 0.37686
Eigenvalues --- 0.39398 0.41146 0.42051 0.44747 0.45212
Eigenvalues --- 0.45760 0.46367 0.47300 0.48395 0.51664
Eigenvalues --- 0.54407 0.55987 0.96618 0.99623
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2
DidBck=F Rises=F RFO-DIIS coefs: 1.37726 -0.30250 -0.06935 -0.11226
0.10684
R1 2.63410 -0.00001 -0.00019 0.00012 -0.00007 2.63404
R2 2.63727 -0.00001 -0.00010 0.00008 -0.00001 2.63726
R3 2.05803 -0.00006 -0.00014 -0.00011 -0.00025 2.05779
R4 2.65161 0.00001 -0.00002 0.00007 0.00004 2.65166
R5 2.05900 -0.00005 -0.00016 -0.00007 -0.00023 2.05878
R6 2.61452 -0.00007 -0.00017 0.00001 -0.00016 2.61436
R7 2.63119 0.00015 -0.00022 0.00056 0.00034 2.63153
R8 2.61022 -0.00003 -0.00013 -0.00003 -0.00017 2.61005
R9 2.56933 0.00027 0.00033 0.00041 0.00074 2.57007
R10 2.60571 0.00010 -0.00011 0.00016 0.00005 2.60576
R11 2.85441 0.00000 -0.00017 0.00005 -0.00011 2.85430
R12 2.84131 -0.00011 -0.00043 -0.00030 -0.00073 2.84058
R13 2.91251 0.00014 -0.00003 0.00055 0.00052 2.91303
R14 2.93037 0.00001 0.00000 0.00014 0.00014 2.93051
R15 2.90279 -0.00003 -0.00014 0.00010 -0.00004 2.90275
R16 2.91626 0.00007 -0.00003 0.00051 0.00047 2.91673
R17 2.84483 -0.00005 -0.00026 0.00007 -0.00019 2.84464
R18 2.08003 -0.00009 -0.00012 -0.00021 -0.00033 2.07970
R19 2.94035 -0.00002 0.00003 0.00038 0.00041 2.94077
R20 2.77616 -0.00016 -0.00053 0.00049 -0.00004 2.77612
R21 2.07430 -0.00009 -0.00024 -0.00015 -0.00038 2.07391
R22 2.07605 -0.00003 -0.00003 -0.00009 -0.00012 2.07593
R23 2.07345 0.00005 0.00012 -0.00005 0.00007 2.07352
R24 2.89836 0.00010 -0.00012 0.00074 0.00061 2.89897
R25 2.75501 0.00036 0.00026 0.00103 0.00129 2.75630
R26 2.06741 -0.00011 -0.00020 -0.00022 -0.00042 2.06699
R27 2.84592 -0.00011 -0.00002 -0.00038 -0.00039 2.84553
R28 2.07694 -0.00002 0.00017 -0.00021 -0.00004 2.07690
R29 2.71050 0.00043 -0.00005 0.00162 0.00157 2.71208
R30 2.51837 0.00000 -0.00025 0.00022 -0.00003 2.51834
R31 2.05742 -0.00006 -0.00016 -0.00016 -0.00032 2.05711
R32 2.06059 -0.00004 -0.00011 -0.00004 -0.00015 2.06044
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47 O 7.062229 6.814448 7.027573 6.839935 7.805917
48 H 8.507815 7.556486 7.272726 8.764985 8.698269
49 H 8.496892 6.124182 5.711625 8.841981 7.309665
50 H 9.167704 7.567369 7.254594 9.195839 8.726854
41 42 43 44 45
41 H 0.000000
42 H 1.795242 0.000000
43 O 7.343613 6.120612 0.000000
44 C 7.630508 6.173981 1.360339 0.000000
45 H 1.793347 1.769904 5.769669 6.163417 0.000000
46 C 7.661314 6.188257 2.353058 1.496327 6.141247
47 O 8.107634 6.560725 2.256170 1.205874 6.806267
48 H 8.266039 6.922366 2.559744 2.137764 6.637374
49 H 6.690931 5.248748 2.676784 2.123960 5.176363
50 H 8.246392 6.660549 3.281403 2.127374 6.844367
46 47 48 49 50
46 C 0.000000
47 O 2.413379 0.000000
48 H 1.095603 3.157886 0.000000
49 H 1.097139 3.061372 1.770617 0.000000
50 H 1.091959 2.578385 1.798490 1.790707 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.084455 -2.951680 -1.488143
2 6 0 -1.215691 -2.490534 -1.687750
3 6 0 0.974966 -2.263837 -0.662617
4 6 0 0.515689 -1.135097 -0.007660
5 6 0 -1.677954 -1.351248 -1.011512
6 6 0 -0.809207 -0.760808 -0.118174
7 6 0 -1.047010 0.492478 0.676961
8 6 0 -1.873494 1.425323 -0.230220
9 6 0 -3.190880 0.685210 -0.544890
10 6 0 -2.980108 -0.649442 -1.316898
11 6 0 0.414455 0.922913 0.966274
12 6 0 0.832653 2.128324 0.114533
13 6 0 0.233150 2.137543 -1.266739
14 6 0 -1.054992 1.835032 -1.425281
15 8 0 1.254046 -0.240116 0.701919
16 6 0 -1.829199 0.229346 1.972513
17 6 0 -3.233881 -0.290817 1.693018
18 7 0 -3.923438 0.549597 0.721248
19 6 0 -5.310319 0.160656 0.556576
20 1 0 -5.796749 0.821582 -0.170915
21 1 0 -5.444797 -0.884841 0.217969
22 1 0 -5.831782 0.265179 1.516081
23 1 0 0.446394 -3.831246 -2.018368
24 1 0 -1.860595 -3.006408 -2.398309
25 1 0 -3.816576 -0.285600 2.622621
26 1 0 -3.185750 -1.345903 1.359422
27 1 0 -1.891525 1.172451 2.533003
28 1 0 -1.286397 -0.492908 2.595759
29 1 0 -3.801003 1.339690 -1.180378
30 1 0 -2.158665 2.324951 0.335914
31 1 0 -1.521910 1.885674 -2.409283
32 1 0 0.862072 2.454402 -2.096830
33 1 0 0.484938 3.023218 0.649479
34 1 0 0.573421 1.159737 2.022233
35 8 0 2.266889 2.168912 0.082443
36 1 0 -3.000025 -0.440994 -2.395294
37 6 0 2.841622 3.374410 -0.081629
38 6 0 4.336038 3.270031 -0.098636
39 1 0 -3.835135 -1.312699 -1.135238
40 8 0 2.206574 4.399075 -0.204058
41 1 0 4.771738 4.264761 -0.212608
42 1 0 4.685029 2.807132 0.831754
43 8 0 2.314557 -2.642900 -0.631086
44 6 0 2.829985 -3.074895 0.551384
45 1 0 4.648965 2.625043 -0.928389
46 6 0 4.294181 -3.355212 0.422757
47 8 0 2.164358 -3.207530 1.548119
48 1 0 4.481709 -3.992828 -0.448235
49 1 0 4.826293 -2.408933 0.264243
50 1 0 4.656274 -3.834337 1.334733
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000210 0.000109 -0.000337 Ang= -0.05 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 32967675.
NFock= 31 Conv=0.29D-08 -V/T= 2.0057
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000018172 -0.000033700 -0.000018295
2 6 0.000037982 -0.000013438 0.000022342
3 6 -0.000015520 -0.000002512 0.000082883
4 6 -0.000031906 0.000038775 -0.000003838
5 6 -0.000055819 0.000020192 0.000000017
6 6 0.000105775 -0.000025847 -0.000010488
7 6 -0.000021179 -0.000070908 -0.000111580
8 6 -0.000055480 0.000085384 0.000038357
9 6 -0.000028161 0.000042206 -0.000082482
10 6 -0.000024768 0.000002974 -0.000005170
11 6 0.000061937 0.000103301 0.000208015
12 6 -0.000109318 -0.000159456 0.000211396
13 6 0.000097328 -0.000013951 -0.000116959
14 6 0.000038464 -0.000065502 0.000053966
15 8 -0.000102771 -0.000006281 -0.000081837
16 6 -0.000042103 -0.000005125 -0.000006571
17 6 0.000023535 -0.000106160 -0.000054929
18 7 0.000088293 0.000032574 0.000025364
19 6 -0.000097725 -0.000085642 0.000148483
20 1 0.000016152 0.000002063 0.000007530
21 1 0.000057188 0.000002579 -0.000004461
22 1 0.000002955 0.000005594 -0.000008954
23 1 -0.000018073 0.000007285 -0.000010168
24 1 -0.000018443 0.000003120 0.000025606
25 1 -0.000000459 -0.000001808 -0.000006851
26 1 0.000039353 0.000029199 0.000010692
27 1 -0.000011192 0.000003076 0.000014792
28 1 0.000008063 -0.000004796 -0.000020211
29 1 0.000015724 0.000021953 0.000028866
30 1 0.000009225 0.000000370 -0.000008447
31 1 -0.000031866 0.000012296 -0.000003847
32 1 -0.000036097 0.000005502 -0.000004061
33 1 -0.000010071 0.000013779 -0.000039200
34 1 0.000013333 -0.000010867 -0.000010781
35 8 0.000167444 -0.000011389 -0.000148818
36 1 0.000004417 -0.000012727 0.000004101
37 6 -0.000389092 0.000568130 0.000163388
38 6 0.000129703 -0.000114620 0.000004257
39 1 0.000006773 0.000033283 -0.000023576
40 8 0.000109639 -0.000245393 -0.000166825
41 1 0.000012380 -0.000015099 -0.000016023
42 1 0.000032524 -0.000002018 -0.000055401
43 8 0.000368241 0.000194623 0.000011061
44 6 -0.001114603 -0.000626564 -0.000129326
45 1 -0.000011656 -0.000028111 0.000048824
46 6 0.000402536 0.000121808 0.000055479
47 8 0.000357575 0.000308355 -0.000012569
48 1 -0.000016425 -0.000034007 0.000080727
49 1 -0.000005679 0.000030423 -0.000083489
50 1 0.000023694 0.000007075 -0.000000990
-------------------------------------------------------------------
Berny optimization.
6 7
DE= -2.26D-06 DEPred=-1.01D-05 R= 2.23D-01
ITU= 0 1 1 -1 1 1 0
Eigenvalues --- 0.00161 0.00507 0.00645 0.00681 0.00716
Eigenvalues --- 0.00752 0.00924 0.01043 0.01277 0.01308
Eigenvalues --- 0.01381 0.01473 0.01654 0.01747 0.01773
Eigenvalues --- 0.01867 0.02031 0.02091 0.02094 0.02104
Eigenvalues --- 0.02125 0.02202 0.02237 0.02264 0.02934
Eigenvalues --- 0.03096 0.03489 0.03745 0.03834 0.04155
Eigenvalues --- 0.04181 0.04324 0.04717 0.04835 0.04947
Eigenvalues --- 0.05033 0.05368 0.05619 0.05672 0.05791
Eigenvalues --- 0.06102 0.06356 0.06869 0.06916 0.07088
Eigenvalues --- 0.07353 0.07416 0.07514 0.07582 0.07584
Eigenvalues --- 0.07673 0.08143 0.08210 0.08470 0.09209
Eigenvalues --- 0.09327 0.09641 0.10437 0.10916 0.12411
Eigenvalues --- 0.13883 0.14596 0.15791 0.15853 0.15973
Eigenvalues --- 0.15980 0.15993 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16016 0.16054 0.16154 0.16367
Eigenvalues --- 0.16625 0.17005 0.18026 0.19470 0.21779
Eigenvalues --- 0.22284 0.22493 0.23084 0.24027 0.24253
Eigenvalues --- 0.24642 0.24844 0.24993 0.25001 0.25014
Eigenvalues --- 0.25059 0.25467 0.25487 0.26551 0.26839
Eigenvalues --- 0.27446 0.28093 0.28461 0.29596 0.29980
Eigenvalues --- 0.30972 0.31801 0.32432 0.32935 0.33007
Eigenvalues --- 0.33515 0.33701 0.33839 0.33883 0.33964
Eigenvalues --- 0.34008 0.34029 0.34067 0.34101 0.34133
Eigenvalues --- 0.34142 0.34181 0.34198 0.34239 0.34282
Eigenvalues --- 0.34345 0.34598 0.34726 0.34748 0.34951
Eigenvalues --- 0.35083 0.35152 0.35169 0.35257 0.37722
Eigenvalues --- 0.39327 0.41141 0.41405 0.44849 0.45203
Eigenvalues --- 0.45813 0.46087 0.47381 0.48479 0.51333
Eigenvalues --- 0.54460 0.55029 0.96900 1.00435
DidBck=T Rises=F RFO-DIIS coefs: 0.38986 1.07158 -0.47951 -0.01145
0.02953
R1 2.63404 0.00004 -0.00010 0.00015 0.00006 2.63409
R2 2.63726 0.00000 -0.00007 0.00008 0.00001 2.63726
R3 2.05779 0.00002 0.00000 0.00000 0.00000 2.05778
R4 2.65166 -0.00001 -0.00002 0.00002 -0.00001 2.65165
R5 2.05878 0.00003 -0.00003 0.00004 0.00001 2.05879
R6 2.61436 -0.00002 -0.00002 -0.00002 -0.00004 2.61432
R7 2.63153 0.00008 -0.00030 0.00050 0.00020 2.63173
R8 2.61005 0.00000 -0.00002 -0.00002 -0.00003 2.61002
R9 2.57007 -0.00003 -0.00009 0.00018 0.00009 2.57016
R10 2.60576 0.00004 -0.00012 0.00017 0.00006 2.60582
R11 2.85430 0.00000 -0.00008 0.00009 0.00002 2.85432
R12 2.84058 -0.00002 0.00004 -0.00019 -0.00015 2.84043
R13 2.91303 0.00004 -0.00022 0.00041 0.00019 2.91322
R14 2.93051 -0.00004 0.00000 -0.00004 -0.00004 2.93047
R15 2.90275 0.00001 0.00014 -0.00016 -0.00002 2.90273
R16 2.91673 0.00001 -0.00034 0.00047 0.00013 2.91685
R17 2.84464 -0.00003 -0.00010 0.00007 -0.00002 2.84461
R18 2.07970 0.00000 0.00008 -0.00013 -0.00006 2.07964
R19 2.94077 0.00003 0.00009 -0.00002 0.00006 2.94083
R20 2.77612 0.00015 -0.00002 0.00016 0.00014 2.77626
R21 2.07391 0.00004 -0.00001 0.00001 0.00000 2.07392
R22 2.07593 -0.00001 0.00004 -0.00007 -0.00003 2.07590
R23 2.07352 -0.00004 -0.00003 0.00000 -0.00003 2.07350
R24 2.89897 -0.00005 -0.00025 0.00032 0.00007 2.89904
R25 2.75630 0.00011 -0.00037 0.00076 0.00039 2.75669
R26 2.06699 0.00002 0.00003 -0.00007 -0.00004 2.06695
R27 2.84553 -0.00008 0.00019 -0.00041 -0.00021 2.84532
R28 2.07690 -0.00003 0.00007 -0.00015 -0.00008 2.07682
R29 2.71208 0.00021 -0.00060 0.00113 0.00053 2.71261
R30 2.51834 0.00007 -0.00016 0.00024 0.00008 2.51842
R31 2.05711 0.00001 0.00002 -0.00004 -0.00002 2.05709
R32 2.06044 0.00002 -0.00002 0.00003 0.00001 2.06045
R33 2.87947 -0.00001 -0.00017 0.00026 0.00010 2.87957
R34 2.07653 -0.00001 0.00006 -0.00011 -0.00005 2.07648
R35 2.07416 0.00002 -0.00003 0.00004 0.00001 2.07417
R36 2.75545 0.00011 -0.00025 0.00047 0.00022 2.75567
R37 2.07330 0.00000 0.00001 -0.00002 -0.00002 2.07328
R38 2.09309 -0.00004 0.00009 -0.00019 -0.00010 2.09299
R39 2.73967 0.00016 -0.00033 0.00065 0.00032 2.73999
R40 2.07240 0.00001 0.00001 -0.00002 -0.00001 2.07239
R41 2.09223 -0.00005 0.00002 -0.00010 -0.00008 2.09215
R42 2.07311 -0.00001 0.00001 -0.00004 -0.00003 2.07308
R43 2.54269 0.00004 -0.00012 0.00025 0.00013 2.54283
R44 2.83110 -0.00001 -0.00007 0.00006 -0.00001 2.83109
R45 2.28978 -0.00016 0.00001 -0.00002 -0.00001 2.28977
R46 2.06345 0.00000 -0.00002 0.00004 0.00002 2.06347
R47 2.07155 0.00004 -0.00001 0.00004 0.00003 2.07159
R48 2.07218 -0.00002 0.00002 -0.00007 -0.00005 2.07213
R49 2.57067 0.00009 -0.00034 0.00057 0.00023 2.57090
R50 2.82765 -0.00002 0.00001 -0.00006 -0.00004 2.82760
R51 2.27877 -0.00017 0.00001 -0.00004 -0.00002 2.27875
R52 2.07039 -0.00002 -0.00001 -0.00001 -0.00002 2.07037
R53 2.07329 0.00003 0.00006 -0.00007 -0.00001 2.07328
R54 2.06350 0.00000 -0.00005 0.00007 0.00003 2.06353
A1 2.11395 -0.00001 -0.00002 -0.00003 -0.00005 2.11390
A2 2.10311 0.00001 -0.00002 0.00004 0.00002 2.10313
A3 2.06468 0.00000 0.00003 0.00000 0.00002 2.06470
A4 2.10236 0.00001 -0.00002 0.00003 0.00001 2.10238
A5 2.08161 0.00001 -0.00004 0.00007 0.00003 2.08164
A6 2.09875 -0.00001 0.00006 -0.00010 -0.00004 2.09871
A7 2.06047 0.00000 0.00007 -0.00005 0.00001 2.06048
A8 2.08640 0.00005 0.00011 -0.00011 0.00001 2.08640
A9 2.13025 -0.00004 -0.00014 0.00012 -0.00002 2.13023
A10 2.09632 0.00004 -0.00010 0.00016 0.00006 2.09638
A11 2.21890 -0.00002 0.00004 -0.00011 -0.00007 2.21883
A12 1.96513 -0.00001 0.00007 -0.00006 0.00001 1.96514
A13 2.04017 0.00001 -0.00001 0.00003 0.00002 2.04019
A14 2.16980 0.00000 0.00010 -0.00014 -0.00004 2.16976
A15 2.06597 0.00000 -0.00002 0.00002 0.00000 2.06596
A16 2.14141 -0.00003 0.00005 -0.00012 -0.00007 2.14135
A17 1.91280 0.00003 -0.00008 0.00016 0.00009 1.91288
A18 2.21435 0.00000 0.00001 0.00000 0.00000 2.21435
A19 1.85258 -0.00001 -0.00016 0.00019 0.00004 1.85262
A20 1.75282 0.00001 -0.00018 0.00030 0.00012 1.75293
A21 1.96479 0.00001 0.00006 0.00002 0.00008 1.96487
A22 2.03432 -0.00002 0.00012 -0.00026 -0.00014 2.03418
A23 1.90392 0.00001 0.00020 -0.00027 -0.00007 1.90385
A24 1.94990 0.00001 -0.00008 0.00008 0.00000 1.94990
A25 1.86233 0.00001 0.00010 -0.00017 -0.00007 1.86226
A26 1.91812 -0.00002 -0.00002 -0.00004 -0.00006 1.91807
A27 1.90802 0.00000 0.00001 -0.00003 -0.00002 1.90800
A28 2.01834 0.00003 -0.00041 0.00061 0.00021 2.01855
A29 1.85010 -0.00001 0.00022 -0.00034 -0.00012 1.84998
A30 1.90371 0.00000 0.00010 -0.00005 0.00005 1.90376
A31 1.97881 -0.00002 -0.00022 0.00031 0.00010 1.97891
A32 1.86938 -0.00001 -0.00045 0.00051 0.00005 1.86944
A33 1.88241 0.00000 -0.00028 0.00039 0.00011 1.88253
A34 1.99976 0.00004 0.00080 -0.00097 -0.00017 1.99959
A35 1.87496 0.00000 0.00007 -0.00013 -0.00006 1.87490
A36 1.85136 -0.00001 0.00004 -0.00007 -0.00003 1.85132
A37 1.99869 0.00001 0.00001 0.00000 0.00001 1.99870
A38 1.87787 0.00000 -0.00033 0.00044 0.00011 1.87798
A39 1.93634 -0.00001 -0.00005 0.00012 0.00007 1.93641
A40 1.89843 0.00000 0.00019 -0.00036 -0.00017 1.89826
A41 1.90789 0.00001 0.00032 -0.00046 -0.00014 1.90775
A42 1.83702 -0.00001 -0.00017 0.00030 0.00013 1.83716
A43 1.95134 0.00005 -0.00017 0.00024 0.00007 1.95141
A44 1.86225 -0.00002 0.00012 -0.00016 -0.00004 1.86221
A45 1.95753 -0.00001 -0.00003 0.00013 0.00010 1.95763
A46 1.94873 -0.00002 -0.00014 0.00009 -0.00005 1.94867
A47 1.90314 -0.00002 0.00013 -0.00012 0.00001 1.90315
A48 1.83792 0.00001 0.00010 -0.00020 -0.00009 1.83782
A49 1.98841 -0.00001 0.00008 -0.00015 -0.00007 1.98834
A50 1.85804 0.00000 0.00004 -0.00002 0.00002 1.85806
A51 1.88290 0.00005 -0.00009 0.00013 0.00004 1.88294
A52 1.89182 0.00002 -0.00010 0.00041 0.00032 1.89214
A53 1.95756 -0.00003 -0.00045 0.00046 0.00000 1.95756
A54 1.87971 -0.00002 0.00059 -0.00092 -0.00033 1.87938
A55 2.08584 0.00000 0.00015 -0.00027 -0.00012 2.08572
A56 2.06151 0.00002 -0.00018 0.00032 0.00014 2.06165
A57 2.13389 -0.00002 -0.00002 0.00003 0.00001 2.13390
A58 2.08624 0.00001 -0.00020 0.00027 0.00007 2.08631
A59 2.09008 0.00000 0.00009 -0.00010 -0.00001 2.09008
A60 2.10686 -0.00001 0.00010 -0.00016 -0.00006 2.10679
A61 1.88260 -0.00001 -0.00015 0.00011 -0.00004 1.88256
A62 1.95325 0.00004 0.00022 -0.00025 -0.00003 1.95322
A63 1.88816 -0.00001 -0.00004 -0.00001 -0.00005 1.88811
A64 1.91751 -0.00002 0.00013 -0.00015 -0.00003 1.91749
A65 1.91161 -0.00004 -0.00004 0.00002 -0.00002 1.91159
A66 1.91284 0.00001 -0.00012 0.00013 0.00001 1.91285
A67 1.87883 0.00001 -0.00016 0.00030 0.00013 1.87896
A68 1.94061 0.00000 -0.00010 0.00009 -0.00001 1.94060
A69 1.90981 0.00000 -0.00003 0.00000 -0.00004 1.90978
A70 1.91810 0.00000 0.00020 -0.00029 -0.00008 1.91802
A71 1.88681 0.00001 -0.00005 0.00005 0.00000 1.88681
A72 1.94858 -0.00001 0.00018 -0.00028 -0.00009 1.94848
A73 1.85751 0.00000 -0.00021 0.00045 0.00024 1.85774
A74 1.97336 -0.00004 0.00035 -0.00058 -0.00023 1.97313
A75 1.98657 0.00006 0.00050 -0.00069 -0.00019 1.98638
A76 1.95354 -0.00001 0.00026 -0.00043 -0.00018 1.95336
A77 1.91556 0.00000 0.00002 -0.00009 -0.00007 1.91549
A78 1.98697 -0.00001 0.00026 -0.00040 -0.00014 1.98683
A79 1.90690 -0.00001 -0.00003 -0.00008 -0.00010 1.90680
A80 1.88846 0.00002 -0.00005 0.00016 0.00011 1.88857
A81 1.88803 0.00000 -0.00008 0.00017 0.00009 1.88813
A82 1.87520 0.00000 -0.00015 0.00028 0.00013 1.87533
A83 2.04309 0.00008 0.00021 -0.00039 -0.00018 2.04290
A84 1.94447 0.00001 -0.00024 0.00032 0.00007 1.94454
A85 2.14849 0.00001 0.00033 -0.00043 -0.00011 2.14838
A86 2.19021 -0.00002 -0.00007 0.00013 0.00005 2.19027
A87 1.91318 0.00002 -0.00010 0.00014 0.00004 1.91322
A88 1.91490 0.00007 0.00017 -0.00009 0.00008 1.91498
A89 1.91159 -0.00009 -0.00016 0.00007 -0.00009 1.91150
A90 1.92435 -0.00004 0.00016 -0.00033 -0.00017 1.92418
A91 1.92089 0.00003 0.00001 0.00004 0.00005 1.92094
A92 1.87863 0.00001 -0.00007 0.00017 0.00010 1.87873
A93 2.06078 -0.00001 -0.00047 0.00044 -0.00004 2.06075
A94 1.93428 0.00003 -0.00006 0.00009 0.00002 1.93430
A95 2.14632 -0.00003 -0.00006 0.00000 -0.00006 2.14625
A96 2.20258 0.00001 0.00012 -0.00008 0.00004 2.20262
A97 1.92288 -0.00015 0.00006 -0.00038 -0.00032 1.92256
A98 1.90226 0.00015 0.00012 0.00018 0.00030 1.90256
A99 1.91228 0.00000 -0.00019 0.00022 0.00003 1.91231
A100 1.87977 0.00000 -0.00013 0.00024 0.00012 1.87988
A101 1.93033 0.00004 0.00019 -0.00028 -0.00009 1.93024
A102 1.91589 -0.00005 -0.00004 0.00002 -0.00002 1.91586
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D2 3.05860 -0.00001 -0.00005 0.00002 -0.00003 3.05857
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46 C 5.749190 6.585257 7.828374 8.559449 7.953404
47 O 4.194910 4.974504 6.396257 6.942701 6.419742
48 H 6.210539 7.208236 8.355182 8.988832 8.225729
49 H 5.878983 6.557875 7.728801 8.626016 8.152346
50 H 6.434920 7.185416 8.526005 9.246867 8.688326
11 12 13 14 15
11 C 0.000000
12 C 1.534108 0.000000
13 C 2.548323 1.505677 0.000000
14 C 2.951210 2.453471 1.332691 0.000000
15 O 1.458779 2.476464 3.251060 3.763038 0.000000
16 C 2.554875 3.760672 4.288029 3.836959 3.368061
17 C 3.913014 4.987985 5.165138 4.357887 4.596664
18 N 4.360944 5.047885 4.873746 3.806522 5.237783
19 C 5.789991 6.465716 6.161759 4.984217 6.578463
20 H 6.315540 6.763281 6.268892 5.008979 7.183834
21 H 6.176884 6.963563 6.601194 5.419027 6.746810
22 H 6.305043 7.060744 6.931069 5.825698 7.150666
23 H 5.613708 6.342285 6.020458 5.892120 4.576954
24 H 5.651336 6.319963 5.668745 5.004104 5.192786
25 H 4.701648 5.807902 6.115580 5.339474 5.422732
26 H 4.273338 5.455701 5.542398 4.733972 4.622476
27 H 2.798946 3.765772 4.458829 4.099305 3.904623
28 H 2.748196 4.185329 4.913993 4.652030 3.179266
29 H 4.748958 4.875493 4.113526 2.801349 5.620761
30 H 2.997276 3.005747 2.885217 2.135400 4.284931
31 H 4.008516 3.459990 2.109291 1.090345 4.679526
32 H 3.453531 2.235451 1.088565 2.123647 3.904122
33 H 2.125249 1.099007 2.126067 2.843978 3.353318
34 H 1.093784 2.155180 3.448031 3.872073 2.041187
35 O 2.401368 1.435451 2.440911 3.663458 2.686117
36 H 4.981969 5.253066 4.287481 3.147713 5.265917
37 C 3.605531 2.372335 3.121064 4.400179 4.025279
38 C 4.692541 3.691166 4.415262 5.735751 4.739841
39 H 5.241475 5.932415 5.336540 4.210153 5.516004
40 O 4.081407 2.672979 3.186035 4.326300 4.821782
41 H 5.615785 4.493274 5.124182 6.430415 5.788690
42 H 4.667753 3.975830 4.967041 6.243675 4.589515
43 O 4.345014 5.052042 5.252888 5.660162 2.945298
44 C 4.690174 5.591782 6.101603 6.566197 3.247668
45 H 4.943306 3.989156 4.458644 5.783116 4.734660
46 C 5.797440 6.488389 7.033617 7.676390 4.358283
47 O 4.521285 5.681363 6.340456 6.679262 3.215156
48 H 6.534455 7.147830 7.503624 8.098652 5.080838
49 H 5.566350 6.039097 6.634225 7.439827 4.195460
50 H 6.378994 7.181683 7.868799 8.503711 4.984472
16 17 18 19 20
16 C 0.000000
17 C 1.523803 0.000000
18 N 2.460630 1.458239 0.000000
19 C 3.758911 2.409850 1.449938 0.000000
20 H 4.548472 3.358655 2.092751 1.096662 0.000000
21 H 4.170267 2.723252 2.150702 1.107118 1.785245
22 H 4.028894 2.662588 2.086787 1.097025 1.776773
23 H 6.131386 6.312784 6.767155 7.463116 8.002125
24 H 5.438122 5.098521 5.160537 5.536535 5.924637
25 H 2.153492 1.097134 2.079565 2.588477 3.598903
26 H 2.167319 1.107560 2.131746 2.725248 3.722340
27 H 1.098826 2.156079 2.792564 4.076754 4.763052
28 H 1.097605 2.156088 3.399365 4.558383 5.452312
29 H 3.880995 3.352123 2.062907 2.585671 2.295989
30 H 2.679136 3.136794 2.532677 3.829907 3.969394
31 H 4.694363 4.949438 4.165912 5.111520 4.941962
32 H 5.362141 6.219053 5.871442 7.099668 7.122027
33 H 3.861242 5.089166 5.055396 6.464563 6.707057
34 H 2.576954 4.087603 4.721115 6.145669 6.746103
35 O 4.910568 6.237477 6.430804 7.853657 8.179972
36 H 4.571283 4.097414 3.397902 3.795811 3.789508
37 C 5.993686 7.313928 7.374991 8.786000 9.008517
38 C 7.178728 8.554979 8.734647 10.156677 10.425418
39 H 4.007159 3.066168 2.630745 2.684011 3.054318
40 O 6.195931 7.427883 7.296648 8.662626 8.766730
41 H 8.037845 9.405158 9.501347 10.912648 11.115944
42 H 7.095206 8.544399 8.898355 10.341754 10.713928
43 O 5.674624 6.459107 7.137061 8.210222 8.832243
44 C 5.886632 6.769747 7.667030 8.759886 9.493686
45 H 7.493099 8.806473 8.975684 10.369555 10.630519
46 C 7.260658 8.225329 9.101934 10.227778 10.936427
47 O 5.284567 6.136734 7.200821 8.257650 9.086143
48 H 7.970162 8.823108 9.627384 10.686107 11.355974
49 H 7.355243 8.450918 9.242728 10.456584 11.106936
50 H 7.676840 8.655163 9.652790 10.764726 11.540707
21 22 23 24 25
21 H 0.000000
22 H 1.776944 0.000000
23 H 6.955013 8.287147 0.000000
24 H 4.917071 6.463918 2.479377 0.000000
25 H 2.965436 2.364204 7.230409 6.035853 0.000000
26 H 2.572267 3.101553 5.547380 4.315874 1.765851
27 H 4.713475 4.169656 7.156655 6.463618 2.416665
28 H 4.806064 4.733043 5.952984 5.620193 2.538729
29 H 3.099042 3.542744 6.743937 4.912840 4.135885
30 H 4.594989 4.373968 7.087244 5.999046 3.846113
31 H 5.473933 6.051069 6.058652 4.903897 5.941491
32 H 7.502081 7.915870 6.300348 6.110114 7.188288
33 H 7.114542 6.947178 7.356072 7.152260 5.774249
34 H 6.606954 6.487618 6.422719 6.543799 4.660686
35 O 8.295404 8.442589 6.614239 7.070559 7.034777
36 H 3.604719 4.879537 4.849148 2.807119 5.085943
37 C 9.321604 9.351575 7.838387 8.259609 8.064452
38 C 10.631655 10.724817 8.325165 9.118415 9.300342
39 H 2.144436 3.673856 5.045433 2.891947 3.895099
40 O 9.307645 9.200537 8.612674 8.731887 8.135357
41 H 11.449131 11.463348 9.359683 10.085776 10.122654
42 H 10.797122 10.839217 8.377927 9.332748 9.219251
43 O 8.000424 8.912176 2.612894 4.548455 7.330375
44 C 8.565559 9.333455 3.585286 5.541213 7.500025
45 H 10.750776 11.020333 7.786902 8.738410 9.632283
46 C 10.048611 10.808062 4.584279 6.781163 8.945571
47 O 8.065419 8.716952 4.008792 5.641219 6.741805
48 H 10.425202 11.331327 4.338723 6.713355 9.594717
49 H 10.378909 11.054851 5.139076 7.219970 9.202747
50 H 10.581625 11.261038 5.386513 7.558996 9.274105
26 27 28 29 30
26 H 0.000000
27 H 3.064992 0.000000
28 H 2.421606 1.773072 0.000000
29 H 3.746875 4.178776 4.893033 0.000000
30 H 3.946485 2.494977 3.715784 2.442930 0.000000
31 H 5.235434 5.006905 5.546357 2.646624 2.852361
32 H 6.539787 5.536973 5.943212 4.881608 3.880844
33 H 5.750037 3.552006 4.391592 4.955192 2.752107
34 H 4.565845 2.517540 2.553059 5.424735 3.415748
35 O 6.611933 4.928410 5.101925 6.253578 4.435618
36 H 3.865934 5.302534 5.277214 2.299457 3.977205
37 C 7.790070 5.837734 6.257951 7.033977 5.126014
38 C 8.944764 7.077043 7.281262 8.433696 6.577222
39 H 2.577185 4.837863 4.591983 2.652858 4.266837
40 O 8.031797 5.887640 6.629089 6.812839 4.862169
41 H 9.862168 7.839503 8.197107 9.110960 7.217087
42 H 8.912660 6.983523 7.043943 8.843157 6.876658
43 O 5.991288 6.500952 5.291955 7.318705 6.754695
44 C 6.311221 6.653532 5.272307 8.152530 7.355308
45 H 9.079305 7.541844 7.575824 8.554295 6.932292
46 C 7.800929 7.948295 6.635790 9.492969 8.594351
47 O 5.667472 6.048622 4.512569 7.980826 7.123358
48 H 8.312494 8.728436 7.402171 9.880124 9.199560
49 H 8.152193 7.938248 6.812750 9.510985 8.431594
50 H 8.227032 8.325203 6.930435 10.226600 9.235737
31 32 33 34 35
31 H 0.000000
32 H 2.470708 0.000000
33 H 3.831376 2.830203 0.000000
34 H 4.955292 4.327248 2.316314 0.000000
35 O 4.543684 2.608567 2.055869 2.765669 0.000000
36 H 2.756866 4.836847 5.781145 5.903172 6.379924
37 C 5.165261 2.971729 2.491980 3.804392 1.345605
38 C 6.449545 4.092412 3.929956 4.805626 2.350988
39 H 4.148065 6.098032 6.375722 5.959568 7.130903
40 O 5.010658 3.032434 2.361670 4.254265 2.249291
41 H 7.080745 4.706325 4.544145 5.677611 3.279420
42 H 7.062777 4.829804 4.207590 4.583271 2.609926
43 O 6.195328 5.499127 6.090879 4.952876 4.865840
44 C 7.232645 6.439387 6.535373 5.019274 5.296559
45 H 6.392722 3.970394 4.471224 5.240945 2.628701
46 C 8.322790 7.199075 7.428794 6.061050 5.890187
47 O 7.427316 6.856529 6.513150 4.669346 5.571796
48 H 8.629146 7.575075 8.147786 6.921107 6.567835
49 H 8.110067 6.695950 6.957130 5.816735 5.240522
50 H 9.210891 8.101388 8.049137 6.480471 6.574568
36 37 38 39 40
36 H 0.000000
37 C 7.352067 0.000000
38 C 8.538808 1.498149 0.000000
39 H 1.745064 8.226232 9.427548 0.000000
40 O 7.441211 1.211692 2.412589 8.367325 0.000000
41 H 9.347377 2.129637 1.091942 10.299560 2.568742
42 H 8.946233 2.134129 1.096236 9.665762 3.121500
43 O 6.017190 6.066973 6.274730 6.312286 7.057830
44 C 7.043572 6.482514 6.556555 7.097614 7.539864
45 H 8.375435 2.131822 1.096525 9.360305 3.105388
46 C 8.344763 6.899228 6.642612 8.525826 8.051077
47 O 7.061944 6.812774 7.026108 6.839976 7.803540
48 H 8.511256 7.555256 7.271999 8.768699 8.697733
49 H 8.492198 6.117383 5.706183 8.838138 7.302906
50 H 9.167792 7.560075 7.246948 9.196759 8.719312
41 42 43 44 45
41 H 0.000000
42 H 1.795158 0.000000
43 O 7.347220 6.122180 0.000000
44 C 7.633627 6.175561 1.360462 0.000000
45 H 1.793368 1.769960 5.775034 6.168368 0.000000
46 C 7.658279 6.183711 2.353158 1.496303 6.139778
47 O 8.105904 6.557469 2.256231 1.205862 6.807171
48 H 8.265722 6.919958 2.561895 2.137502 6.638445
49 H 6.686019 5.243024 2.674397 2.124152 5.172141
50 H 8.238521 6.651224 3.281858 2.127387 6.838733
46 47 48 49 50
46 C 0.000000
47 O 2.413372 0.000000
48 H 1.095592 3.158622 0.000000
49 H 1.097133 3.060317 1.770678 0.000000
50 H 1.091973 2.578661 1.798437 1.790700 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.080591 -2.953540 -1.486969
2 6 0 -1.219234 -2.491203 -1.686114
3 6 0 0.972272 -2.265958 -0.662482
4 6 0 0.514542 -1.136244 -0.008165
5 6 0 -1.679937 -1.350964 -1.010423
6 6 0 -0.810028 -0.760685 -0.118060
7 6 0 -1.046172 0.493248 0.676400
8 6 0 -1.872087 1.426538 -0.231009
9 6 0 -3.190426 0.687555 -0.544663
10 6 0 -2.981488 -0.647979 -1.315714
11 6 0 0.415784 0.922512 0.964851
12 6 0 0.834693 2.127340 0.112564
13 6 0 0.234977 2.136362 -1.268494
14 6 0 -1.053508 1.834846 -1.426480
15 8 0 1.254325 -0.241489 0.700300
16 6 0 -1.828126 0.231829 1.972425
17 6 0 -3.233462 -0.287172 1.693779
18 7 0 -3.922724 0.553538 0.721882
19 6 0 -5.310006 0.165196 0.557687
20 1 0 -5.796231 0.826174 -0.169884
21 1 0 -5.444938 -0.880318 0.219448
22 1 0 -5.831050 0.270304 1.517338
23 1 0 0.441331 -3.833848 -2.016776
24 1 0 -1.865121 -3.006903 -2.395917
25 1 0 -3.815704 -0.280975 2.623651
26 1 0 -3.186353 -1.342332 1.360454
27 1 0 -1.889359 1.175423 2.532157
28 1 0 -1.285790 -0.490536 2.595960
29 1 0 -3.800185 1.342126 -1.180406
30 1 0 -2.156191 2.326668 0.334807
31 1 0 -1.520499 1.884848 -2.410489
32 1 0 0.864034 2.451766 -2.099025
33 1 0 0.488041 3.022673 0.647380
34 1 0 0.575617 1.159400 2.020645
35 8 0 2.269231 2.166962 0.080178
36 1 0 -3.001772 -0.440205 -2.394216
37 6 0 2.844563 3.372274 -0.083749
38 6 0 4.338998 3.267730 -0.097361
39 1 0 -3.837191 -1.310050 -1.132988
40 8 0 2.209953 4.397661 -0.202277
41 1 0 4.775133 4.262592 -0.208601
42 1 0 4.685804 2.803336 0.833121
43 8 0 2.311598 -2.646378 -0.631412
44 6 0 2.826966 -3.079067 0.550972
45 1 0 4.653722 2.624090 -0.927447
46 6 0 4.292235 -3.354244 0.423744
47 8 0 2.162377 -3.206671 1.549042
48 1 0 4.482054 -3.994557 -0.444755
49 1 0 4.821030 -2.406706 0.261733
50 1 0 4.655947 -3.828665 1.337552
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000157 -0.000069 0.000379 Ang= 0.05 deg.
Inv3: Mode=1 IEnd= 33047283.
NFock= 19 Conv=0.13D-08 -V/T= 2.0057
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000034927 -0.000033019 0.000018808
2 6 0.000029192 -0.000013318 0.000005884
3 6 -0.000098966 -0.000005110 0.000004858
4 6 0.000057859 0.000032156 -0.000054520
5 6 -0.000042922 0.000048499 -0.000003435
6 6 0.000046995 -0.000029918 0.000004081
7 6 0.000035178 -0.000027760 -0.000062666
8 6 -0.000080400 0.000033484 0.000035946
9 6 -0.000032712 0.000030284 -0.000087617
10 6 0.000019869 0.000005543 -0.000011460
11 6 -0.000001078 0.000134815 0.000103326
12 6 -0.000072978 -0.000166520 0.000039609
13 6 0.000058186 -0.000034504 -0.000058042
14 6 0.000003200 -0.000041105 0.000034807
15 8 -0.000083357 -0.000000517 0.000008059
16 6 -0.000076875 -0.000006574 0.000012824
17 6 0.000067320 -0.000048966 -0.000037411
18 7 0.000040317 -0.000004118 0.000025660
19 6 -0.000028529 -0.000044480 0.000064857
20 1 0.000013095 -0.000000315 0.000011038
21 1 0.000047310 -0.000009224 0.000008050
22 1 0.000000667 0.000001927 -0.000001427
23 1 -0.000018194 0.000004611 -0.000010074
24 1 -0.000016019 0.000002838 0.000020306
25 1 -0.000011122 -0.000007288 -0.000005349
26 1 0.000022151 0.000003397 0.000009624
27 1 0.000005701 -0.000006728 0.000010453
28 1 0.000013884 -0.000006198 -0.000011993
29 1 0.000025382 0.000027685 0.000024240
30 1 0.000030087 0.000003506 -0.000009490
31 1 -0.000018278 0.000014326 0.000001391
32 1 -0.000026434 0.000014893 -0.000002479
33 1 -0.000006337 0.000012334 -0.000011438
34 1 0.000020459 -0.000019332 -0.000005480
35 8 -0.000036932 0.000160292 -0.000003507
36 1 -0.000017518 -0.000011594 -0.000005088
37 6 0.000224510 -0.000158217 0.000087101
38 6 -0.000053821 0.000088630 0.000038554
39 1 -0.000011343 0.000042028 -0.000029896
40 8 -0.000108878 0.000029998 -0.000138143
41 1 -0.000009418 -0.000000352 -0.000003803
42 1 0.000010814 -0.000014995 0.000006641
43 8 0.000042038 0.000008757 -0.000010480
44 6 0.000244249 -0.000079330 0.000058804
45 1 -0.000014015 -0.000008299 -0.000019766
46 6 -0.000047094 -0.000057696 0.000007970
47 8 -0.000136655 0.000120528 -0.000066726
48 1 -0.000024845 0.000000208 -0.000013287
49 1 -0.000010621 0.000008722 0.000023981
50 1 -0.000008048 0.000006018 -0.000003293
-------------------------------------------------------------------
Berny optimization.
6 7 8
DE= -5.56D-06 DEPred=-7.60D-06 R= 7.31D-01
ITU= 1 0 1 1 -1 1 1 0
Eigenvalues --- 0.00265 0.00508 0.00642 0.00674 0.00708
Eigenvalues --- 0.00752 0.00926 0.01059 0.01269 0.01315
Eigenvalues --- 0.01382 0.01478 0.01638 0.01771 0.01827
Eigenvalues --- 0.01869 0.02032 0.02092 0.02095 0.02107
Eigenvalues --- 0.02126 0.02206 0.02253 0.02281 0.02948
Eigenvalues --- 0.03456 0.03716 0.03833 0.04134 0.04179
Eigenvalues --- 0.04322 0.04710 0.04798 0.04946 0.05009
Eigenvalues --- 0.05027 0.05364 0.05613 0.05680 0.05787
Eigenvalues --- 0.06096 0.06372 0.06888 0.06922 0.07101
Eigenvalues --- 0.07346 0.07441 0.07519 0.07581 0.07586
Eigenvalues --- 0.07683 0.08144 0.08211 0.08475 0.09207
Eigenvalues --- 0.09340 0.09690 0.10447 0.10927 0.12408
Eigenvalues --- 0.13888 0.14694 0.15701 0.15863 0.15973
Eigenvalues --- 0.15989 0.15995 0.16000 0.16000 0.16000
Eigenvalues --- 0.16002 0.16039 0.16054 0.16170 0.16610
Eigenvalues --- 0.16651 0.17038 0.18059 0.19434 0.21804
Eigenvalues --- 0.22260 0.22489 0.23074 0.24046 0.24369
Eigenvalues --- 0.24659 0.24843 0.24993 0.25001 0.25033
Eigenvalues --- 0.25054 0.25482 0.25496 0.26727 0.27056
Eigenvalues --- 0.27384 0.28056 0.28468 0.29591 0.29980
Eigenvalues --- 0.30946 0.31801 0.32389 0.32918 0.32983
Eigenvalues --- 0.33565 0.33709 0.33840 0.33883 0.33964
Eigenvalues --- 0.34006 0.34031 0.34069 0.34104 0.34137
Eigenvalues --- 0.34142 0.34178 0.34198 0.34240 0.34278
Eigenvalues --- 0.34356 0.34610 0.34729 0.34760 0.34955
Eigenvalues --- 0.35122 0.35160 0.35257 0.35550 0.37853
Eigenvalues --- 0.39278 0.41039 0.41192 0.44830 0.45201
Eigenvalues --- 0.45806 0.45996 0.47340 0.48705 0.51255
Eigenvalues --- 0.54454 0.54965 0.97107 1.01267
DidBck=F Rises=F RFO-DIIS coefs: 0.73991 0.15843 0.09738 -0.02537
0.02964
R1 2.63409 0.00002 0.00000 0.00005 0.00005 2.63414
R2 2.63726 -0.00001 -0.00001 0.00000 -0.00001 2.63726
R3 2.05778 0.00002 0.00002 0.00002 0.00004 2.05782
R4 2.65165 -0.00001 -0.00001 -0.00002 -0.00002 2.65163
R5 2.05879 0.00002 0.00002 0.00003 0.00005 2.05884
R6 2.61432 0.00000 0.00002 -0.00003 -0.00002 2.61430
R7 2.63173 0.00001 -0.00006 0.00010 0.00004 2.63177
R8 2.61002 0.00001 0.00002 -0.00001 0.00001 2.61002
R9 2.57016 -0.00007 -0.00008 0.00000 -0.00008 2.57007
R10 2.60582 0.00001 -0.00002 0.00006 0.00004 2.60586
R11 2.85432 -0.00001 0.00000 0.00002 0.00002 2.85434
R12 2.84043 -0.00001 0.00008 -0.00016 -0.00007 2.84035
R13 2.91322 0.00000 -0.00008 0.00019 0.00011 2.91333
R14 2.93047 -0.00005 0.00000 -0.00011 -0.00011 2.93036
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R16 2.91685 -0.00003 -0.00008 -0.00007 -0.00014 2.91671
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42 H 8.945884 2.134105 1.096254 9.665058 3.121393
43 O 6.017132 6.067277 6.274181 6.312277 7.058938
44 C 7.043373 6.483756 6.557378 7.097210 7.541272
45 H 8.375675 2.131833 1.096533 9.360596 3.105312
46 C 8.344837 6.901743 6.644821 8.525510 8.053706
47 O 7.061444 6.814883 7.028111 6.839122 7.805400
48 H 8.510572 7.557354 7.273659 8.767799 8.700283
49 H 8.493404 6.120486 5.708849 8.838788 7.306147
50 H 9.167671 7.563213 7.250146 9.196139 8.722193
41 42 43 44 45
41 H 0.000000
42 H 1.795134 0.000000
43 O 7.347054 6.118861 0.000000
44 C 7.634400 6.173732 1.360479 0.000000
45 H 1.793404 1.769977 5.776263 6.171504 0.000000
46 C 7.660442 6.182969 2.353145 1.496280 6.144627
47 O 8.107593 6.557369 2.256156 1.205794 6.811377
48 H 8.267638 6.918554 2.561757 2.137487 6.642512
49 H 6.688600 5.242405 2.674430 2.124082 5.177658
50 H 8.241434 6.651801 3.281862 2.127410 6.844710
46 47 48 49 50
46 C 0.000000
47 O 2.413331 0.000000
48 H 1.095612 3.158281 0.000000
49 H 1.097137 3.060609 1.770698 0.000000
50 H 1.091967 2.578661 1.798434 1.790721 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.081983 -2.954354 -1.485633
2 6 0 -1.218143 -2.492817 -1.684837
3 6 0 0.973504 -2.265615 -0.661945
4 6 0 0.515282 -1.135751 -0.008249
5 6 0 -1.679274 -1.352324 -1.009891
6 6 0 -0.809546 -0.761044 -0.117984
7 6 0 -1.046235 0.493244 0.675678
8 6 0 -1.872781 1.425442 -0.232377
9 6 0 -3.190854 0.685741 -0.545083
10 6 0 -2.981307 -0.650256 -1.315291
11 6 0 0.415485 0.923557 0.963448
12 6 0 0.833583 2.127767 0.110180
13 6 0 0.233737 2.135252 -1.270752
14 6 0 -1.054637 1.832978 -1.428348
15 8 0 1.254685 -0.240216 0.699542
16 6 0 -1.827778 0.232302 1.972098
17 6 0 -3.233181 -0.286975 1.694434
18 7 0 -3.922780 0.552882 0.721938
19 6 0 -5.310425 0.164981 0.559017
20 1 0 -5.796844 0.825494 -0.168858
21 1 0 -5.446076 -0.880795 0.222044
22 1 0 -5.830708 0.271343 1.518932
23 1 0 0.443111 -3.834806 -2.014984
24 1 0 -1.863942 -3.009309 -2.394184
25 1 0 -3.815092 -0.280023 2.624498
26 1 0 -3.186173 -1.342389 1.362002
27 1 0 -1.889050 1.176222 2.531290
28 1 0 -1.285058 -0.489526 2.595942
29 1 0 -3.800940 1.339709 -1.181210
30 1 0 -2.156958 2.326004 0.332761
31 1 0 -1.521708 1.881662 -2.412408
32 1 0 0.862641 2.449894 -2.101723
33 1 0 0.486815 3.023445 0.644297
34 1 0 0.575464 1.161316 2.019055
35 8 0 2.268146 2.168149 0.076945
36 1 0 -3.001835 -0.443203 -2.393924
37 6 0 2.843201 3.374220 -0.082319
38 6 0 4.337611 3.269699 -0.097696
39 1 0 -3.836529 -1.312787 -1.132219
40 8 0 2.208584 4.399917 -0.197359
41 1 0 4.773670 4.264854 -0.206496
42 1 0 4.685289 2.802682 0.831168
43 8 0 2.313158 -2.644935 -0.630656
44 6 0 2.828115 -3.078452 0.551624
45 1 0 4.651530 2.628366 -0.929881
46 6 0 4.293217 -3.354426 0.424464
47 8 0 2.163006 -3.207457 1.549084
48 1 0 4.482794 -3.994237 -0.444482
49 1 0 4.822547 -2.407056 0.263188
50 1 0 4.656539 -3.829723 1.337964
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000098 -0.000005 -0.000165 Ang= 0.02 deg.
Inv3: Mode=1 IEnd= 33067200.
NFock= 45 Conv=0.38D-08 -V/T= 2.0057
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000020727 -0.000004255 0.000004465
2 6 0.000014035 -0.000004081 0.000004419
3 6 -0.000055524 -0.000003422 0.000003600
4 6 0.000034597 0.000008704 -0.000019482
5 6 -0.000013694 0.000000340 -0.000002704
6 6 0.000004213 -0.000017579 0.000004914
7 6 0.000019859 -0.000031821 -0.000026843
8 6 -0.000026808 0.000010912 0.000015188
9 6 0.000003735 -0.000006163 -0.000027409
10 6 0.000034440 -0.000003479 0.000005514
11 6 -0.000003699 0.000052700 0.000037502
12 6 -0.000025767 -0.000069783 -0.000006077
13 6 0.000030789 0.000000120 -0.000014828
14 6 0.000005184 -0.000003220 0.000009736
15 8 -0.000048255 -0.000002684 0.000014239
16 6 -0.000024648 0.000013564 0.000012695
17 6 0.000020571 0.000007119 -0.000011784
18 7 -0.000004797 0.000000535 0.000006624
19 6 -0.000002384 -0.000002195 -0.000000204
20 1 0.000007326 -0.000001273 0.000001954
21 1 0.000006147 -0.000001542 -0.000002065
22 1 0.000004407 -0.000002514 0.000003118
23 1 -0.000007169 -0.000001149 -0.000000764
24 1 -0.000003956 -0.000001458 0.000006659
25 1 -0.000003383 -0.000002798 -0.000000433
26 1 -0.000000028 -0.000001783 0.000003869
27 1 0.000008624 -0.000001942 0.000001326
28 1 0.000007464 0.000003232 -0.000007232
29 1 0.000005281 0.000003507 0.000006865
30 1 0.000009863 0.000002068 -0.000006504
31 1 -0.000007141 0.000002580 -0.000003472
32 1 -0.000009598 0.000005350 -0.000002076
33 1 -0.000010101 0.000008196 0.000000440
34 1 0.000003064 -0.000009623 -0.000003819
35 8 0.000008965 0.000050980 0.000005416
36 1 -0.000005065 -0.000002535 0.000004660
37 6 0.000020793 -0.000012536 0.000036227
38 6 -0.000012291 0.000034589 0.000009691
39 1 -0.000005306 0.000000460 -0.000001177
40 8 -0.000013541 0.000002746 -0.000052627
41 1 -0.000003711 0.000002293 -0.000004512
42 1 0.000008856 -0.000003984 0.000000468
43 8 0.000047059 0.000020282 0.000005696
44 6 0.000007623 -0.000066537 0.000016894
45 1 -0.000007124 -0.000013636 -0.000007058
46 6 0.000017763 -0.000012120 0.000003302
47 8 -0.000028795 0.000046299 -0.000028436
48 1 -0.000013138 -0.000006374 0.000001795
49 1 -0.000014317 0.000011631 0.000002215
50 1 -0.000001147 0.000002282 0.000000016
-------------------------------------------------------------------
Berny optimization.
6 7 8 9
DE= -8.02D-07 DEPred=-8.16D-07 R= 9.83D-01
ITU= 0 1 0 1 1 -1 1 1 0
Eigenvalues --- 0.00366 0.00503 0.00544 0.00648 0.00695
Eigenvalues --- 0.00753 0.00926 0.01055 0.01264 0.01327
Eigenvalues --- 0.01383 0.01484 0.01590 0.01770 0.01808
Eigenvalues --- 0.01872 0.02031 0.02084 0.02094 0.02104
Eigenvalues --- 0.02127 0.02206 0.02256 0.02285 0.02949
Eigenvalues --- 0.03468 0.03755 0.03833 0.04129 0.04178
Eigenvalues --- 0.04324 0.04715 0.04824 0.04934 0.04950
Eigenvalues --- 0.05101 0.05369 0.05608 0.05694 0.05791
Eigenvalues --- 0.06093 0.06366 0.06897 0.06937 0.07107
Eigenvalues --- 0.07322 0.07421 0.07514 0.07576 0.07587
Eigenvalues --- 0.07734 0.08158 0.08230 0.08466 0.09210
Eigenvalues --- 0.09329 0.09682 0.10449 0.10911 0.12482
Eigenvalues --- 0.13872 0.14682 0.15614 0.15874 0.15973
Eigenvalues --- 0.15978 0.15993 0.15998 0.16000 0.16000
Eigenvalues --- 0.16006 0.16031 0.16057 0.16128 0.16608
Eigenvalues --- 0.16648 0.17319 0.18245 0.19394 0.21853
Eigenvalues --- 0.22250 0.22505 0.23099 0.24103 0.24223
Eigenvalues --- 0.24588 0.24841 0.24998 0.25006 0.25047
Eigenvalues --- 0.25145 0.25417 0.25578 0.26718 0.26808
Eigenvalues --- 0.27541 0.28032 0.28637 0.29705 0.29973
Eigenvalues --- 0.30790 0.31803 0.32281 0.32898 0.32965
Eigenvalues --- 0.33598 0.33703 0.33843 0.33871 0.33961
Eigenvalues --- 0.34023 0.34051 0.34068 0.34113 0.34141
Eigenvalues --- 0.34158 0.34179 0.34196 0.34227 0.34270
Eigenvalues --- 0.34345 0.34580 0.34729 0.34767 0.34954
Eigenvalues --- 0.35120 0.35146 0.35244 0.35644 0.37994
Eigenvalues --- 0.39137 0.40082 0.41150 0.44666 0.45205
Eigenvalues --- 0.45771 0.45995 0.47347 0.48373 0.51203
Eigenvalues --- 0.54483 0.54911 0.96794 0.99358
DidBck=F Rises=F RFO-DIIS coefs: 1.08753 -0.06307 0.00182 -0.05859
0.03231
R1 2.63414 0.00000 0.00001 0.00000 0.00002 2.63415
R2 2.63726 -0.00001 0.00000 -0.00003 -0.00003 2.63723
R3 2.05782 0.00001 0.00001 0.00002 0.00002 2.05785
R4 2.65163 -0.00001 0.00000 -0.00002 -0.00003 2.65160
R5 2.05884 0.00001 0.00001 0.00001 0.00002 2.05887
R6 2.61430 0.00001 0.00000 0.00001 0.00001 2.61431
R7 2.63177 0.00000 0.00003 -0.00001 0.00002 2.63179
R8 2.61002 0.00000 0.00000 0.00000 0.00000 2.61003
R9 2.57007 -0.00003 -0.00001 -0.00007 -0.00007 2.57000
R10 2.60586 0.00000 0.00001 0.00001 0.00003 2.60589
R11 2.85434 0.00000 0.00001 -0.00001 0.00000 2.85434
R12 2.84035 0.00000 -0.00001 -0.00003 -0.00004 2.84032
R13 2.91333 0.00001 0.00002 0.00007 0.00009 2.91342
R14 2.93036 -0.00002 -0.00001 -0.00007 -0.00009 2.93027
R15 2.90281 -0.00001 0.00000 -0.00003 -0.00003 2.90277
R16 2.91671 -0.00001 0.00000 -0.00008 -0.00007 2.91664
R17 2.84452 0.00000 0.00000 -0.00002 -0.00002 2.84450
R18 2.07969 0.00001 0.00000 0.00002 0.00002 2.07971
R19 2.94095 -0.00001 0.00000 -0.00002 -0.00002 2.94093
R20 2.77649 0.00000 0.00003 0.00005 0.00007 2.77656
R21 2.07400 0.00001 0.00001 0.00002 0.00004 2.07404
R22 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590
R23 2.07342 0.00000 -0.00001 -0.00001 -0.00001 2.07341
R24 2.89874 -0.00001 -0.00002 -0.00015 -0.00017 2.89857
R25 2.75684 0.00002 0.00004 0.00009 0.00013 2.75697
R26 2.06701 0.00001 0.00001 0.00003 0.00003 2.06704
R27 2.84518 -0.00001 -0.00003 -0.00008 -0.00011 2.84507
R28 2.07678 -0.00001 -0.00001 -0.00001 -0.00002 2.07676
R29 2.71273 0.00002 0.00005 0.00010 0.00014 2.71288
R30 2.51845 0.00001 0.00002 0.00001 0.00003 2.51848
R31 2.05714 0.00001 0.00001 0.00001 0.00001 2.05716
R32 2.06050 0.00000 0.00001 0.00001 0.00002 2.06051
R33 2.87953 -0.00001 0.00000 -0.00005 -0.00004 2.87948
R34 2.07649 0.00001 0.00000 0.00002 0.00002 2.07651
R35 2.07419 0.00000 0.00001 0.00000 0.00001 2.07420
R36 2.75580 0.00000 0.00003 0.00003 0.00005 2.75585
R37 2.07327 0.00000 0.00000 -0.00001 -0.00001 2.07326
R38 2.09293 0.00000 -0.00001 -0.00001 -0.00002 2.09291
R39 2.74015 0.00000 0.00004 0.00004 0.00008 2.74022
R40 2.07240 0.00000 0.00000 0.00000 0.00000 2.07240
R41 2.09206 0.00000 -0.00001 -0.00003 -0.00004 2.09201
R42 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306
R43 2.54283 0.00001 0.00001 0.00000 0.00001 2.54284
R44 2.83107 0.00000 0.00000 -0.00001 -0.00001 2.83106
R45 2.28963 -0.00005 -0.00002 -0.00004 -0.00006 2.28957
R46 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345
R47 2.07162 0.00001 0.00001 0.00003 0.00004 2.07166
R48 2.07215 0.00000 0.00000 -0.00001 -0.00001 2.07213
R49 2.57093 0.00002 0.00002 0.00004 0.00007 2.57100
R50 2.82756 0.00000 -0.00001 -0.00002 -0.00003 2.82753
R51 2.27862 -0.00006 -0.00002 -0.00007 -0.00009 2.27853
R52 2.07041 0.00001 0.00000 0.00003 0.00003 2.07044
R53 2.07329 0.00000 0.00000 -0.00001 -0.00001 2.07328
R54 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06351
A1 2.11387 0.00000 0.00000 -0.00002 -0.00002 2.11386
A2 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314
A3 2.06472 0.00000 0.00000 0.00001 0.00001 2.06472
A4 2.10238 0.00000 0.00000 0.00001 0.00001 2.10239
A5 2.08168 0.00000 0.00001 0.00001 0.00002 2.08169
A6 2.09867 0.00000 -0.00001 -0.00002 -0.00003 2.09864
A7 2.06049 0.00000 -0.00001 0.00001 0.00000 2.06049
A8 2.08672 0.00003 0.00004 0.00012 0.00016 2.08688
A9 2.12992 -0.00002 -0.00003 -0.00013 -0.00017 2.12975
A10 2.09641 0.00000 0.00001 0.00001 0.00002 2.09642
A11 2.21883 0.00000 0.00000 -0.00003 -0.00003 2.21880
A12 1.96514 0.00000 -0.00001 0.00002 0.00001 1.96514
A13 2.04020 0.00000 0.00000 0.00001 0.00001 2.04022
A14 2.16980 0.00000 0.00000 -0.00001 -0.00001 2.16979
A15 2.06594 0.00000 0.00000 0.00000 -0.00001 2.06593
A16 2.14129 0.00000 -0.00001 -0.00005 -0.00006 2.14123
A17 1.91292 0.00000 0.00001 0.00001 0.00002 1.91295
A18 2.21434 0.00000 0.00000 -0.00001 -0.00001 2.21432
A19 1.85251 0.00000 0.00000 -0.00008 -0.00008 1.85243
A20 1.75293 0.00000 0.00001 0.00005 0.00006 1.75298
A21 1.96493 0.00000 -0.00001 0.00006 0.00005 1.96498
A22 2.03408 -0.00001 -0.00002 -0.00012 -0.00013 2.03395
A23 1.90397 0.00000 0.00000 0.00003 0.00003 1.90400
A24 1.94993 0.00001 0.00001 0.00006 0.00007 1.95000
A25 1.86230 0.00000 0.00000 0.00000 0.00000 1.86230
A26 1.91802 0.00000 0.00000 -0.00008 -0.00007 1.91795
A27 1.90792 0.00000 -0.00001 -0.00008 -0.00009 1.90784
A28 2.01854 0.00001 0.00003 0.00006 0.00009 2.01863
A29 1.85011 0.00000 0.00000 0.00007 0.00007 1.85018
A30 1.90372 0.00000 -0.00002 0.00002 -0.00001 1.90371
A31 1.97871 0.00000 -0.00001 -0.00003 -0.00005 1.97867
A32 1.86925 0.00001 0.00002 -0.00001 0.00000 1.86925
A33 1.88238 0.00000 0.00000 -0.00002 -0.00002 1.88236
A34 2.00009 -0.00001 0.00000 0.00005 0.00006 2.00015
A35 1.87498 0.00000 0.00001 0.00003 0.00004 1.87502
A36 1.85125 0.00000 -0.00001 -0.00002 -0.00003 1.85122
A37 1.99876 0.00000 0.00001 0.00002 0.00002 1.99878
A38 1.87785 0.00000 0.00001 -0.00004 -0.00003 1.87782
A39 1.93638 -0.00001 0.00000 -0.00002 -0.00003 1.93636
A40 1.89824 0.00000 -0.00001 0.00001 0.00000 1.89824
A41 1.90799 0.00001 0.00001 0.00008 0.00009 1.90808
A42 1.83701 0.00000 -0.00001 -0.00006 -0.00007 1.83694
A43 1.95147 0.00001 0.00003 -0.00002 0.00001 1.95148
A44 1.86221 -0.00001 -0.00001 0.00001 0.00000 1.86221
A45 1.95766 -0.00001 0.00000 -0.00002 -0.00002 1.95763
A46 1.94855 0.00000 0.00000 0.00001 0.00001 1.94856
A47 1.90320 0.00000 -0.00001 0.00006 0.00005 1.90325
A48 1.83780 0.00000 -0.00001 -0.00004 -0.00005 1.83776
A49 1.98833 0.00000 0.00000 -0.00011 -0.00011 1.98822
A50 1.85820 0.00000 0.00002 0.00004 0.00006 1.85826
A51 1.88320 0.00002 0.00007 0.00002 0.00009 1.88329
A52 1.89231 0.00000 0.00000 0.00002 0.00002 1.89233
A53 1.95710 -0.00001 -0.00004 0.00002 -0.00002 1.95708
A54 1.87932 0.00000 -0.00005 0.00001 -0.00004 1.87927
A55 2.08574 0.00000 0.00000 -0.00013 -0.00013 2.08561
A56 2.06168 0.00000 0.00000 0.00016 0.00016 2.06184
A57 2.13388 0.00000 0.00000 -0.00002 -0.00002 2.13386
A58 2.08621 0.00000 0.00000 -0.00007 -0.00007 2.08615
A59 2.09016 0.00000 0.00000 0.00008 0.00008 2.09024
A60 2.10680 0.00000 0.00000 -0.00001 -0.00001 2.10679
A61 1.88250 0.00001 0.00001 0.00002 0.00002 1.88253
A62 1.95342 0.00000 0.00001 0.00003 0.00004 1.95346
A63 1.88803 0.00000 -0.00001 0.00001 0.00001 1.88804
A64 1.91753 -0.00001 -0.00001 -0.00002 -0.00002 1.91750
A65 1.91138 0.00000 -0.00002 -0.00004 -0.00006 1.91132
A66 1.91293 0.00001 0.00003 0.00004 0.00007 1.91300
A67 1.87890 0.00000 0.00000 -0.00003 -0.00003 1.87887
A68 1.94056 0.00000 0.00001 -0.00006 -0.00005 1.94051
A69 1.90981 0.00000 0.00001 0.00003 0.00004 1.90986
A70 1.91803 0.00000 -0.00002 0.00006 0.00004 1.91807
A71 1.88689 0.00000 0.00002 0.00000 0.00002 1.88692
A72 1.94843 0.00000 -0.00002 -0.00002 -0.00004 1.94839
A73 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771
A74 1.97315 0.00000 -0.00002 -0.00006 -0.00008 1.97307
A75 1.98671 0.00000 0.00002 0.00001 0.00003 1.98674
A76 1.95347 0.00000 0.00000 -0.00004 -0.00004 1.95343
A77 1.91550 0.00000 0.00001 -0.00004 -0.00003 1.91546
A78 1.98686 0.00000 -0.00001 -0.00001 -0.00003 1.98683
A79 1.90669 0.00000 0.00000 -0.00003 -0.00004 1.90666
A80 1.88870 0.00000 0.00001 0.00007 0.00008 1.88878
A81 1.88811 0.00000 0.00000 0.00000 0.00000 1.88810
A82 1.87530 0.00000 0.00000 0.00002 0.00002 1.87532
A83 2.04320 0.00006 0.00006 0.00006 0.00012 2.04332
A84 1.94440 -0.00001 0.00000 -0.00006 -0.00006 1.94434
A85 2.14857 0.00004 0.00001 0.00012 0.00013 2.14871
A86 2.19021 -0.00002 -0.00001 -0.00006 -0.00007 2.19014
A87 1.91324 0.00001 0.00001 0.00002 0.00004 1.91328
A88 1.91494 -0.00001 -0.00001 -0.00012 -0.00013 1.91481
A89 1.91152 0.00001 0.00000 0.00009 0.00009 1.91161
A90 1.92413 0.00000 -0.00001 -0.00011 -0.00012 1.92401
A91 1.92100 0.00000 0.00001 0.00013 0.00013 1.92114
A92 1.87872 0.00000 0.00000 -0.00002 -0.00001 1.87871
A93 2.06056 0.00001 0.00002 -0.00007 -0.00005 2.06051
A94 1.93429 -0.00001 0.00001 -0.00007 -0.00006 1.93423
A95 2.14620 0.00001 0.00000 0.00002 0.00002 2.14622
A96 2.20268 0.00000 -0.00001 0.00005 0.00004 2.20273
A97 1.92254 -0.00001 -0.00001 -0.00012 -0.00013 1.92241
A98 1.90249 0.00000 -0.00001 0.00009 0.00008 1.90256
A99 1.91238 0.00000 0.00002 0.00002 0.00004 1.91242
A100 1.87989 0.00000 0.00001 -0.00003 -0.00003 1.87986
A101 1.93022 0.00000 -0.00001 -0.00007 -0.00008 1.93014
A102 1.91590 0.00000 0.00000 0.00011 0.00011 1.91601
D1 -0.05059 0.00000 0.00000 -0.00003 -0.00003 -0.05062
D2 3.05838 0.00000 -0.00002 -0.00009 -0.00010 3.05828
D3 -3.13318 0.00000 0.00002 0.00002 0.00005 -3.13314
D4 -0.02422 0.00000 0.00000 -0.00003 -0.00003 -0.02424
D5 0.04038 0.00000 -0.00001 0.00003 0.00001 0.04039
D6 -2.98565 0.00000 0.00000 0.00006 0.00005 -2.98559
D7 3.12424 0.00000 -0.00003 -0.00003 -0.00006 3.12418
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19 C 5.790053 6.465199 6.161862 4.984444 6.579308
20 H 6.315372 6.762508 6.268846 5.009136 7.184403
21 H 6.177643 6.963844 6.602003 5.419736 6.748474
22 H 6.304565 7.059563 6.930637 5.825552 7.151124
23 H 5.613777 6.342291 6.019745 5.891084 4.576887
24 H 5.651272 6.319832 5.668241 5.003176 5.192691
25 H 4.701662 5.807420 6.115525 5.339585 5.423416
26 H 4.273823 5.455808 5.542643 4.734042 4.623633
27 H 2.798717 3.765226 4.458768 4.099583 3.904739
28 H 2.748444 4.185266 4.913958 4.652049 3.179905
29 H 4.748673 4.874908 4.113377 2.801254 5.620593
30 H 2.996765 3.004693 2.884699 2.135339 4.284543
31 H 4.008070 3.459873 2.109343 1.090377 4.678345
32 H 3.452954 2.235485 1.088600 2.123681 3.902693
33 H 2.125165 1.098976 2.126071 2.843866 3.353376
34 H 1.093832 2.155072 3.447880 3.872101 2.041296
35 O 2.401574 1.435593 2.440530 3.663228 2.686453
36 H 4.981797 5.252860 4.287374 3.147256 5.265690
37 C 3.605051 2.372766 3.122912 4.401718 4.025341
38 C 4.692006 3.691349 4.416210 5.736620 4.739628
39 H 5.241361 5.932147 5.336365 4.209782 5.515939
40 O 4.081106 2.673872 3.189324 4.329169 4.822038
41 H 5.615530 4.493691 5.125264 6.431445 5.788626
42 H 4.667932 3.976766 4.968478 6.244972 4.590204
43 O 4.344601 5.051489 5.251528 5.658791 2.944671
44 C 4.691817 5.593612 6.102261 6.566368 3.249278
45 H 4.941660 3.988159 4.458467 5.783024 4.733111
46 C 5.799726 6.491228 7.035170 7.677286 4.360287
47 O 4.524814 5.684987 6.342479 6.680477 3.218750
48 H 6.536388 7.150332 7.504796 8.099055 5.082520
49 H 5.569182 6.042695 6.636587 7.441596 4.197717
50 H 6.381529 7.184802 7.870547 8.504738 4.986723
16 17 18 19 20
16 C 0.000000
17 C 1.523757 0.000000
18 N 2.460591 1.458334 0.000000
19 C 3.758994 2.410085 1.450064 0.000000
20 H 4.548487 3.358859 2.092845 1.096668 0.000000
21 H 4.170544 2.723477 2.150757 1.107046 1.785326
22 H 4.028602 2.662622 2.086787 1.097015 1.776754
23 H 6.131687 6.313934 6.768095 7.465477 8.004391
24 H 5.438223 5.099411 5.161398 5.538899 5.927054
25 H 2.153498 1.097121 2.079714 2.588464 3.598914
26 H 2.167283 1.107520 2.131731 2.725710 3.722758
27 H 1.098844 2.155854 2.792409 4.076411 4.762658
28 H 1.097621 2.156170 3.399446 4.558674 5.452519
29 H 3.881106 3.352291 2.063009 2.585971 2.296395
30 H 2.679498 3.136994 2.532535 3.829639 3.968897
31 H 4.694432 4.949584 4.166099 5.112078 4.942647
32 H 5.362014 6.219061 5.871301 7.099910 7.122196
33 H 3.860846 5.088447 5.054145 6.463244 6.705407
34 H 2.576947 4.087574 4.720858 6.145560 6.745799
35 O 4.910689 6.237653 6.430452 7.853587 8.179544
36 H 4.571274 4.097817 3.398408 3.797369 3.791333
37 C 5.992759 7.313319 7.374308 8.785562 9.007967
38 C 7.177831 8.554407 8.733948 10.156296 10.424888
39 H 4.007276 3.066890 2.631886 2.686636 3.057105
40 O 6.194996 7.427249 7.296121 8.662193 8.766286
41 H 8.037222 9.404734 9.500748 10.912239 11.115345
42 H 7.094709 8.544192 8.898027 10.341704 10.713715
43 O 5.674665 6.459966 7.137547 8.211891 8.833676
44 C 5.887541 6.770833 7.667896 8.761484 9.495148
45 H 7.491430 8.805316 8.974473 10.368886 10.629774
46 C 7.261871 8.226567 9.103053 10.229523 10.938100
47 O 5.286586 6.138240 7.202132 8.259256 9.087659
48 H 7.971039 8.824028 9.628117 10.687549 11.357328
49 H 7.357024 8.452740 9.244517 10.458949 11.109264
50 H 7.678112 8.656298 9.653837 10.766277 11.542202
21 22 23 24 25
21 H 0.000000
22 H 1.776869 0.000000
23 H 6.958471 8.289572 0.000000
24 H 4.920453 6.466418 2.479503 0.000000
25 H 2.965161 2.364041 7.231737 6.036923 0.000000
26 H 2.572866 3.102002 5.549038 4.317023 1.765785
27 H 4.713277 4.168756 7.156855 6.463740 2.416399
28 H 4.806573 4.733019 5.953342 5.620279 2.538866
29 H 3.099363 3.542986 6.744009 4.912876 4.136133
30 H 4.595031 4.373293 7.087004 5.998842 3.846350
31 H 5.474751 6.051407 6.056587 4.902032 5.941745
32 H 7.502996 7.915607 6.298770 6.109039 7.188242
33 H 7.113949 6.945130 7.355998 7.151900 5.773346
34 H 6.607414 6.486900 6.422684 6.543695 4.660556
35 O 8.296315 8.441806 6.614899 7.071037 7.034745
36 H 3.606829 4.881006 4.849002 2.806872 5.086430
37 C 9.322360 9.349918 7.840539 8.261654 8.063185
38 C 10.632492 10.723287 8.326967 9.120092 9.299189
39 H 2.147640 3.676486 5.045342 2.891668 3.896047
40 O 9.308407 9.198656 8.615354 8.734644 8.133866
41 H 11.449899 11.461773 9.361291 10.087338 10.121656
42 H 10.798291 10.837980 8.380415 9.334945 9.218407
43 O 8.003248 8.913658 2.613466 4.548853 7.331339
44 C 8.567818 9.334904 3.583867 5.540248 7.501198
45 H 10.751379 11.018601 7.787952 8.739460 9.630621
46 C 10.050947 10.809592 4.582602 6.780128 8.946835
47 O 8.067152 8.718551 4.005849 5.638918 6.743474
48 H 10.427290 11.332626 4.336701 6.711876 9.595697
49 H 10.381875 11.056878 5.137718 7.219575 9.204523
50 H 10.583617 11.262405 5.384635 7.557624 9.275287
26 27 28 29 30
26 H 0.000000
27 H 3.064811 0.000000
28 H 2.421752 1.773043 0.000000
29 H 3.746808 4.179026 4.893143 0.000000
30 H 3.946614 2.495514 3.716134 2.442882 0.000000
31 H 5.235294 5.007393 5.546238 2.646882 2.852811
32 H 6.539916 5.536960 5.943003 4.881588 3.880553
33 H 5.749710 3.551366 4.391522 4.954192 2.750761
34 H 4.566137 2.517301 2.553187 5.424648 3.415628
35 O 6.612712 4.928076 5.102353 6.253188 4.434659
36 H 3.866228 5.302652 5.277153 2.299576 3.977094
37 C 7.790336 5.835866 6.257028 7.034379 5.124914
38 C 8.945052 7.075324 7.280380 8.433843 6.576076
39 H 2.577511 4.838189 4.591976 2.653318 4.267130
40 O 8.032063 5.885599 6.628040 6.813966 4.861462
41 H 9.862543 7.838130 8.196518 9.111186 7.216169
42 H 8.913361 6.982116 7.043459 8.843676 6.875993
43 O 5.992873 6.500698 5.292186 7.318480 6.753936
44 C 6.312508 6.654501 5.273272 8.152904 7.356060
45 H 9.079006 7.539442 7.574113 8.553874 6.930420
46 C 7.802247 7.949669 6.636947 9.493758 8.595685
47 O 5.668600 6.051096 4.514701 7.981621 7.125487
48 H 8.313520 8.729476 7.403063 9.880407 9.200420
49 H 8.154081 7.940185 6.814347 9.512616 8.433662
50 H 8.228118 8.326742 6.931646 10.227351 9.237272
31 32 33 34 35
31 H 0.000000
32 H 2.470730 0.000000
33 H 3.831478 2.830638 0.000000
34 H 4.955275 4.326980 2.316557 0.000000
35 O 4.543360 2.607978 2.055886 2.765768 0.000000
36 H 2.755869 4.836567 5.780611 5.903078 6.380088
37 C 5.167373 2.974830 2.491294 3.802772 1.345613
38 C 6.450823 4.094106 3.929610 4.804159 2.350819
39 H 4.147321 6.097641 6.375187 5.959518 7.131075
40 O 5.014534 3.037739 2.361018 4.252608 2.249406
41 H 7.082229 4.708193 4.544184 5.676622 3.279351
42 H 7.064364 4.831789 4.207977 4.582342 2.611138
43 O 6.193185 5.496825 6.090408 4.952301 4.865843
44 C 7.231867 6.439268 6.537416 5.020846 5.299416
45 H 6.393041 3.970795 4.469893 5.238460 2.626969
46 C 8.322689 7.199930 7.431946 6.063285 5.894251
47 O 7.427373 6.857808 6.517185 4.673210 5.576667
48 H 8.628436 7.575537 8.150542 6.923022 6.571641
49 H 8.110933 6.697636 6.961095 5.819443 5.245251
50 H 9.210907 8.102495 8.052692 6.483072 6.579011
36 37 38 39 40
36 H 0.000000
37 C 7.353855 0.000000
38 C 8.540168 1.498133 0.000000
39 H 1.744878 8.227271 9.428277 0.000000
40 O 7.443950 1.211587 2.412405 8.369034 0.000000
41 H 9.348727 2.129659 1.091932 10.300340 2.568583
42 H 8.947973 2.134021 1.096273 9.666885 3.120712
43 O 6.017033 6.067854 6.275286 6.312295 7.058971
44 C 7.043306 6.485637 6.559587 7.097103 7.542972
45 H 8.376207 2.131889 1.096526 9.360391 3.105871
46 C 8.344789 6.903886 6.647444 8.525406 8.055635
47 O 7.061350 6.817420 7.030731 6.838907 7.808073
48 H 8.510787 7.560200 7.277275 8.767777 8.702637
49 H 8.493066 6.122813 5.711702 8.838529 7.308252
50 H 9.167619 7.564772 7.251964 9.196077 8.723814
41 42 43 44 45
41 H 0.000000
42 H 1.795071 0.000000
43 O 7.347602 6.123640 0.000000
44 C 7.636613 6.179565 1.360514 0.000000
45 H 1.793481 1.769978 5.774553 6.170152 0.000000
46 C 7.663066 6.189612 2.353110 1.496266 6.143403
47 O 8.110647 6.563148 2.256159 1.205747 6.810257
48 H 8.270909 6.926296 2.562322 2.137395 6.642753
49 H 6.691426 5.249628 2.673562 2.124124 5.176331
50 H 8.243642 6.657346 3.281958 2.127426 6.842442
46 47 48 49 50
46 C 0.000000
47 O 2.413304 0.000000
48 H 1.095629 3.157697 0.000000
49 H 1.097133 3.061251 1.770692 0.000000
50 H 1.091963 2.578608 1.798399 1.790783 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.082628 -2.954314 -1.485723
2 6 0 -1.217591 -2.492987 -1.684871
3 6 0 0.974022 -2.265461 -0.662018
4 6 0 0.515596 -1.135724 -0.008236
5 6 0 -1.678921 -1.352647 -1.009831
6 6 0 -0.809333 -0.761319 -0.117797
7 6 0 -1.046222 0.492920 0.675846
8 6 0 -1.872702 1.425031 -0.232440
9 6 0 -3.190711 0.685311 -0.545180
10 6 0 -2.981024 -0.650722 -1.315267
11 6 0 0.415355 0.923499 0.963698
12 6 0 0.833110 2.128007 0.110844
13 6 0 0.233912 2.135148 -1.270308
14 6 0 -1.054326 1.832428 -1.428286
15 8 0 1.254877 -0.240042 0.699420
16 6 0 -1.827930 0.231979 1.972145
17 6 0 -3.233266 -0.287345 1.694351
18 7 0 -3.922782 0.552585 0.721817
19 6 0 -5.310465 0.164699 0.558831
20 1 0 -5.796829 0.825282 -0.169017
21 1 0 -5.446089 -0.881056 0.221853
22 1 0 -5.830746 0.271060 1.518745
23 1 0 0.443927 -3.834640 -2.015192
24 1 0 -1.863305 -3.009485 -2.394310
25 1 0 -3.815278 -0.280504 2.624346
26 1 0 -3.186220 -1.342714 1.361812
27 1 0 -1.889365 1.175925 2.531296
28 1 0 -1.285207 -0.489750 2.596108
29 1 0 -3.800752 1.339253 -1.181409
30 1 0 -2.156861 2.325658 0.332626
31 1 0 -1.521008 1.880547 -2.412569
32 1 0 0.863054 2.449582 -2.101189
33 1 0 0.485546 3.023435 0.644843
34 1 0 0.575294 1.160921 2.019406
35 8 0 2.267737 2.169372 0.078237
36 1 0 -3.001558 -0.443767 -2.393919
37 6 0 2.842155 3.375564 -0.082444
38 6 0 4.336633 3.271901 -0.096260
39 1 0 -3.836152 -1.313373 -1.132238
40 8 0 2.207128 4.400681 -0.199997
41 1 0 4.772211 4.266902 -0.208330
42 1 0 4.683746 2.808649 0.834721
43 8 0 2.313811 -2.644332 -0.630668
44 6 0 2.828445 -3.079015 0.551364
45 1 0 4.651682 2.627554 -0.925676
46 6 0 4.293532 -3.354996 0.424219
47 8 0 2.163102 -3.208976 1.548487
48 1 0 4.482882 -3.995578 -0.444231
49 1 0 4.822836 -2.407785 0.261953
50 1 0 4.657044 -3.829593 1.338002
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model :C-PCM.
Atomic radii :UFF (Universal Force Field).
Polarization charges :Total charges.
Charge compensation :None.
Solution method :On-the-fly selection.
Cavity type :Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm :GePol (No added spheres)
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000014 0.000021 -0.000079 Ang= -0.01 deg.
Inv3: Mode=1 IEnd= 33027372.
NFock= 14 Conv=0.32D-08 -V/T= 2.0057
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000006571 -0.000001439 -0.000000621
2 6 0.000000343 0.000000005 0.000004515
3 6 -0.000028642 -0.000000524 -0.000001800
4 6 0.000016592 0.000002849 0.000000676
5 6 0.000002199 -0.000008785 -0.000002041
6 6 -0.000015390 -0.000007083 0.000000171
7 6 0.000010785 -0.000008063 0.000006270
8 6 -0.000000920 -0.000007453 0.000002416
9 6 0.000009450 -0.000008468 0.000005056
10 6 0.000020819 -0.000001811 0.000007212
11 6 -0.000001647 0.000002465 -0.000018124
12 6 0.000005366 0.000012905 -0.000051890
13 6 -0.000015473 0.000012816 0.000021804
14 6 0.000002831 0.000016732 0.000001969
15 8 -0.000003655 0.000003057 0.000011378
16 6 -0.000000561 0.000007141 0.000003615
17 6 0.000010890 0.000022763 0.000002918
18 7 -0.000021452 -0.000006334 -0.000001004
19 6 0.000019202 0.000014594 -0.000020814
20 1 0.000001778 -0.000002581 0.000001869
21 1 -0.000005316 -0.000001747 0.000000180
22 1 0.000003933 -0.000003005 0.000003766
23 1 -0.000000476 -0.000003310 0.000004430
24 1 0.000001972 -0.000003069 0.000000126
25 1 0.000001582 -0.000002981 0.000000186
26 1 -0.000003488 -0.000005027 -0.000000538
27 1 0.000004161 -0.000000648 -0.000002850
28 1 0.000004106 0.000002341 -0.000002920
29 1 -0.000000479 -0.000004028 -0.000002134
30 1 0.000000929 0.000002685 -0.000002709
31 1 0.000000038 -0.000003677 -0.000002270
32 1 -0.000001311 -0.000005164 -0.000000831
33 1 0.000004171 0.000000842 0.000007215
34 1 -0.000002006 -0.000000702 -0.000000702
35 8 0.000014982 0.000001181 0.000026586
36 1 -0.000001236 -0.000000705 0.000003677
37 6 -0.000040171 0.000013580 -0.000004452
38 6 -0.000008314 0.000017354 -0.000009005
39 1 -0.000000797 -0.000008527 0.000005734
40 8 0.000011157 -0.000025831 0.000005845
41 1 -0.000004181 0.000003549 -0.000001699
42 1 0.000007147 0.000000609 -0.000000274
43 8 0.000031001 0.000006659 0.000005460
44 6 -0.000017494 0.000001990 0.000002235
45 1 -0.000003255 -0.000013276 -0.000006881
46 6 0.000017284 -0.000000877 -0.000005551
47 8 -0.000007527 -0.000012718 0.000001268
48 1 -0.000008133 -0.000007646 0.000001899
49 1 -0.000016654 0.000009162 -0.000000438
50 1 -0.000000708 0.000000195 0.000001074
-------------------------------------------------------------------
Berny optimization.
6 7 8 9 10
DE= -1.63D-07 DEPred=-2.09D-07 R= 7.77D-01
ITU= 0 0 1 0 1 1 -1 1 1 0
Eigenvalues --- 0.00158 0.00409 0.00521 0.00650 0.00694
Eigenvalues --- 0.00753 0.00926 0.01057 0.01282 0.01328
Eigenvalues --- 0.01386 0.01495 0.01567 0.01770 0.01812
Eigenvalues --- 0.01874 0.02032 0.02081 0.02094 0.02109
Eigenvalues --- 0.02127 0.02206 0.02258 0.02373 0.02951
Eigenvalues --- 0.03474 0.03783 0.03835 0.04127 0.04180
Eigenvalues --- 0.04326 0.04743 0.04845 0.04947 0.05056
Eigenvalues --- 0.05187 0.05370 0.05648 0.05706 0.05789
Eigenvalues --- 0.06108 0.06355 0.06905 0.06981 0.07170
Eigenvalues --- 0.07267 0.07423 0.07502 0.07563 0.07595
Eigenvalues --- 0.07801 0.08162 0.08256 0.08485 0.09210
Eigenvalues --- 0.09316 0.09699 0.10452 0.10929 0.12507
Eigenvalues --- 0.13941 0.14813 0.15842 0.15888 0.15971
Eigenvalues --- 0.15988 0.15997 0.16000 0.16000 0.16006
Eigenvalues --- 0.16007 0.16054 0.16096 0.16162 0.16582
Eigenvalues --- 0.16662 0.17442 0.18332 0.19529 0.21845
Eigenvalues --- 0.22255 0.22508 0.23091 0.24097 0.24343
Eigenvalues --- 0.24646 0.24888 0.25004 0.25014 0.25085
Eigenvalues --- 0.25125 0.25539 0.25825 0.26749 0.27392
Eigenvalues --- 0.27653 0.28103 0.28738 0.29862 0.29998
Eigenvalues --- 0.31238 0.31822 0.32595 0.32940 0.33072
Eigenvalues --- 0.33614 0.33761 0.33844 0.33901 0.33961
Eigenvalues --- 0.34027 0.34056 0.34107 0.34122 0.34144
Eigenvalues --- 0.34179 0.34195 0.34249 0.34262 0.34293
Eigenvalues --- 0.34346 0.34616 0.34730 0.34776 0.34959
Eigenvalues --- 0.35129 0.35184 0.35284 0.36079 0.38151
Eigenvalues --- 0.39441 0.41150 0.43929 0.45204 0.45316
Eigenvalues --- 0.45779 0.46069 0.47345 0.48958 0.51229
Eigenvalues --- 0.54516 0.56695 0.97089 1.02147
DidBck=F Rises=F RFO-DIIS coefs: 1.87148 -0.67107 -0.12292 -0.04449
-0.03300
R1 2.63415 0.00000 0.00003 0.00000 0.00003 2.63418
R2 2.63723 0.00000 -0.00002 -0.00003 -0.00006 2.63717
R3 2.05785 0.00000 0.00002 0.00000 0.00002 2.05787
R4 2.65160 0.00000 -0.00003 -0.00001 -0.00004 2.65156
R5 2.05887 0.00000 0.00002 0.00000 0.00002 2.05889
R6 2.61431 0.00001 0.00000 0.00002 0.00002 2.61433
R7 2.63179 0.00000 0.00005 0.00000 0.00004 2.63183
R8 2.61003 0.00000 -0.00001 0.00000 0.00000 2.61003
R9 2.57000 0.00000 -0.00005 -0.00005 -0.00010 2.56990
R10 2.60589 -0.00001 0.00004 0.00000 0.00003 2.60592
R11 2.85434 0.00000 0.00000 0.00001 0.00001 2.85435
R12 2.84032 0.00000 -0.00008 0.00003 -0.00005 2.84027
R13 2.91342 0.00000 0.00013 0.00005 0.00018 2.91360
R14 2.93027 0.00001 -0.00010 0.00000 -0.00009 2.93018
R15 2.90277 -0.00001 -0.00002 -0.00004 -0.00005 2.90272
R16 2.91664 0.00000 -0.00007 -0.00003 -0.00009 2.91655
R17 2.84450 0.00001 -0.00004 0.00004 -0.00001 2.84449
R18 2.07971 0.00000 0.00001 0.00001 0.00002 2.07973
R19 2.94093 -0.00001 0.00003 -0.00006 -0.00003 2.94090
R20 2.77656 -0.00003 0.00012 -0.00002 0.00009 2.77666
R21 2.07404 0.00000 0.00004 0.00000 0.00003 2.07407
R22 2.07590 0.00000 -0.00001 0.00001 0.00000 2.07590
R23 2.07341 0.00001 -0.00003 0.00002 -0.00001 2.07340
R24 2.89857 0.00000 -0.00018 -0.00009 -0.00027 2.89830
R25 2.75697 -0.00001 0.00021 -0.00001 0.00020 2.75718
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46 47 48 49 50
46 C 0.000000
47 O 2.413304 0.000000
48 H 1.095659 3.156401 0.000000
49 H 1.097117 3.062813 1.770662 0.000000
50 H 1.091959 2.578505 1.798311 1.790921 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.083758 -2.954868 -1.484953
2 6 0 -1.216722 -2.494151 -1.683902
3 6 0 0.975047 -2.265327 -0.661760
4 6 0 0.516288 -1.135570 -0.008223
5 6 0 -1.678369 -1.353814 -1.009115
6 6 0 -0.808878 -0.761884 -0.117359
7 6 0 -1.046072 0.492620 0.675726
8 6 0 -1.872699 1.424126 -0.233208
9 6 0 -3.190587 0.684084 -0.545459
10 6 0 -2.980717 -0.652394 -1.314688
11 6 0 0.415309 0.923864 0.963312
12 6 0 0.832228 2.128558 0.110568
13 6 0 0.233837 2.134478 -1.270905
14 6 0 -1.054187 1.830902 -1.429169
15 8 0 1.255456 -0.239282 0.698684
16 6 0 -1.827802 0.232260 1.972096
17 6 0 -3.233056 -0.287356 1.694589
18 7 0 -3.922672 0.552124 0.721667
19 6 0 -5.310401 0.164057 0.558939
20 1 0 -5.796845 0.824349 -0.169119
21 1 0 -5.445929 -0.881837 0.222446
22 1 0 -5.830573 0.270811 1.518866
23 1 0 0.445301 -3.835195 -2.014279
24 1 0 -1.862391 -3.011080 -2.393085
25 1 0 -3.815070 -0.280215 2.624574
26 1 0 -3.185937 -1.342833 1.362448
27 1 0 -1.889435 1.176504 2.530741
28 1 0 -1.284934 -0.488993 2.596496
29 1 0 -3.800715 1.337576 -1.182096
30 1 0 -2.156852 2.325056 0.331396
31 1 0 -1.520403 1.877615 -2.413747
32 1 0 0.863221 2.448241 -2.101847
33 1 0 0.483298 3.023704 0.644159
34 1 0 0.575357 1.161141 2.019055
35 8 0 2.266926 2.171663 0.079001
36 1 0 -3.001519 -0.446161 -2.393475
37 6 0 2.839977 3.378385 -0.082415
38 6 0 4.334619 3.276619 -0.094148
39 1 0 -3.835612 -1.315197 -1.131159
40 8 0 2.203819 4.402533 -0.201840
41 1 0 4.769044 4.271533 -0.211347
42 1 0 4.681126 2.819458 0.840102
43 8 0 2.315130 -2.643247 -0.630441
44 6 0 2.829310 -3.080046 0.551083
45 1 0 4.651611 2.627667 -0.919196
46 6 0 4.294353 -3.356146 0.423802
47 8 0 2.163606 -3.211709 1.547675
48 1 0 4.482988 -3.998941 -0.443203
49 1 0 4.823623 -2.409426 0.258692
50 1 0 4.658446 -3.828694 1.338411
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000044 0.000011 -0.000173 Ang= 0.02 deg.
Inv3: Mode=1 IEnd= 33027372.
NFock= 19 Conv=0.18D-08 -V/T= 2.0057
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000013711 0.000002123 -0.000002373
2 6 -0.000017217 0.000003757 0.000002033
3 6 0.000017276 0.000003856 -0.000013257
4 6 -0.000013250 -0.000008342 0.000015878
5 6 0.000020948 -0.000014605 0.000001577
6 6 -0.000032638 0.000007884 -0.000003957
7 6 0.000002127 0.000025609 0.000048427
8 6 0.000029686 -0.000032557 -0.000024472
9 6 0.000019682 -0.000016591 0.000041991
10 6 -0.000000144 -0.000000149 0.000008909
11 6 -0.000016469 -0.000058804 -0.000084388
12 6 0.000053851 0.000069058 -0.000100600
13 6 -0.000045702 0.000016970 0.000042799
14 6 -0.000002077 0.000027675 -0.000015352
15 8 0.000049453 0.000002100 0.000021062
16 6 0.000025549 -0.000000891 -0.000006518
17 6 -0.000002681 0.000041425 0.000029239
18 7 -0.000044039 -0.000017717 -0.000008831
19 6 0.000050197 0.000034087 -0.000054177
20 1 -0.000004437 -0.000003206 0.000000675
21 1 -0.000019746 -0.000003067 0.000003516
22 1 0.000002866 -0.000003833 0.000004301
23 1 0.000005869 -0.000004741 0.000008733
24 1 0.000006975 -0.000004458 -0.000006162
25 1 0.000006666 -0.000002489 0.000000493
26 1 -0.000008311 -0.000009420 -0.000006661
27 1 0.000001128 0.000002216 -0.000007577
28 1 -0.000001183 0.000001092 0.000003883
29 1 -0.000005039 -0.000010208 -0.000010111
30 1 -0.000008307 0.000003981 0.000003675
31 1 0.000009874 -0.000008090 0.000002429
32 1 0.000010611 -0.000004934 -0.000005108
33 1 0.000002831 -0.000000580 0.000016014
34 1 -0.000003712 0.000011047 0.000004646
35 8 -0.000024736 -0.000034870 0.000069701
36 1 0.000002837 0.000000545 0.000001500
37 6 -0.000070120 0.000014331 -0.000058142
38 6 -0.000011127 0.000006240 -0.000013820
39 1 0.000005268 -0.000017485 0.000012915
40 8 0.000047297 -0.000010046 0.000062308
41 1 -0.000005107 0.000003781 0.000001912
42 1 0.000005980 0.000003159 0.000001028
43 8 0.000006306 -0.000023127 -0.000001033
44 6 -0.000049728 0.000095618 -0.000005770
45 1 0.000001167 -0.000012185 -0.000005256
46 6 0.000019435 0.000008945 -0.000012002
47 8 0.000019047 -0.000079935 0.000033190
48 1 -0.000004263 -0.000008193 0.000001517
49 1 -0.000018155 0.000006282 -0.000003292
50 1 -0.000001030 -0.000001260 0.000004502
-------------------------------------------------------------------
Berny optimization.
6 7 8 9 10
11
DE= -1.96D-07 DEPred=-2.88D-07 R= 6.81D-01
ITU= 0 0 0 1 0 1 1 -1 1 1 0
Eigenvalues --- 0.00079 0.00389 0.00518 0.00670 0.00694
Eigenvalues --- 0.00753 0.00927 0.01057 0.01304 0.01327
Eigenvalues --- 0.01386 0.01494 0.01661 0.01770 0.01819
Eigenvalues --- 0.01874 0.02033 0.02081 0.02095 0.02109
Eigenvalues --- 0.02127 0.02210 0.02261 0.02389 0.02955
Eigenvalues --- 0.03487 0.03785 0.03836 0.04126 0.04185
Eigenvalues --- 0.04332 0.04754 0.04838 0.04947 0.05041
Eigenvalues --- 0.05065 0.05368 0.05669 0.05706 0.05785
Eigenvalues --- 0.06161 0.06361 0.06912 0.06972 0.07182
Eigenvalues --- 0.07238 0.07427 0.07498 0.07558 0.07598
Eigenvalues --- 0.07809 0.08162 0.08261 0.08504 0.09210
Eigenvalues --- 0.09330 0.09709 0.10463 0.10954 0.12519
Eigenvalues --- 0.13941 0.14815 0.15855 0.15913 0.15972
Eigenvalues --- 0.15991 0.15997 0.16000 0.16000 0.16008
Eigenvalues --- 0.16023 0.16061 0.16102 0.16299 0.16633
Eigenvalues --- 0.16651 0.17510 0.18403 0.19563 0.21876
Eigenvalues --- 0.22325 0.22509 0.23082 0.24091 0.24439
Eigenvalues --- 0.24681 0.24928 0.25003 0.25016 0.25065
Eigenvalues --- 0.25148 0.25710 0.25896 0.26810 0.27297
Eigenvalues --- 0.27771 0.28419 0.28859 0.29989 0.30022
Eigenvalues --- 0.31383 0.31827 0.32612 0.32937 0.33117
Eigenvalues --- 0.33623 0.33792 0.33849 0.33958 0.33974
Eigenvalues --- 0.34027 0.34059 0.34110 0.34123 0.34146
Eigenvalues --- 0.34184 0.34197 0.34260 0.34290 0.34342
Eigenvalues --- 0.34408 0.34712 0.34733 0.34807 0.34971
Eigenvalues --- 0.35132 0.35191 0.35351 0.36059 0.38184
Eigenvalues --- 0.39461 0.41152 0.44012 0.45209 0.45604
Eigenvalues --- 0.45986 0.46540 0.47362 0.50279 0.52589
Eigenvalues --- 0.54789 0.56526 0.97391 1.10521
DidBck=F Rises=F RFO-DIIS coefs: 1.98912 -1.22607 0.09812 0.12936
0.00946
R1 2.63418 0.00000 0.00002 0.00001 0.00003 2.63421
R2 2.63717 0.00001 -0.00005 0.00001 -0.00003 2.63714
R3 2.05787 -0.00001 0.00001 0.00000 0.00001 2.05788
R4 2.65156 0.00001 -0.00003 0.00002 -0.00001 2.65155
R5 2.05889 -0.00001 0.00001 0.00000 0.00001 2.05889
R6 2.61433 0.00000 0.00002 0.00000 0.00002 2.61435
R7 2.63183 -0.00001 0.00003 -0.00001 0.00002 2.63185
R8 2.61003 0.00000 0.00000 0.00001 0.00000 2.61003
R9 2.56990 0.00003 -0.00007 0.00001 -0.00006 2.56984
R10 2.60592 -0.00001 0.00002 0.00001 0.00003 2.60596
R11 2.85435 0.00001 0.00001 0.00002 0.00002 2.85437
R12 2.84027 0.00001 -0.00003 0.00003 0.00000 2.84027
R13 2.91360 -0.00001 0.00014 -0.00002 0.00011 2.91371
R14 2.93018 0.00003 -0.00006 0.00004 -0.00001 2.93017
R15 2.90272 0.00000 -0.00005 0.00001 -0.00004 2.90268
R16 2.91655 0.00001 -0.00006 0.00002 -0.00004 2.91651
R17 2.84449 0.00002 0.00001 0.00001 0.00002 2.84451
R18 2.07973 -0.00001 0.00001 0.00000 0.00001 2.07973
R19 2.94090 -0.00001 -0.00005 0.00002 -0.00002 2.94087
R20 2.77666 -0.00006 0.00004 -0.00003 0.00001 2.77667
R21 2.07407 -0.00001 0.00001 0.00000 0.00001 2.07408
R22 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590
R23 2.07340 0.00002 0.00000 0.00001 0.00001 2.07341
R24 2.89830 0.00003 -0.00019 0.00000 -0.00018 2.89812
R25 2.75718 -0.00004 0.00015 -0.00005 0.00009 2.75727
R26 2.06708 -0.00001 0.00002 0.00000 0.00002 2.06710
R27 2.84501 0.00003 -0.00001 0.00000 -0.00001 2.84500
R28 2.07677 0.00001 0.00002 0.00001 0.00003 2.07680
R29 2.71307 -0.00008 0.00013 -0.00015 -0.00002 2.71305
R30 2.51853 -0.00002 0.00003 -0.00001 0.00002 2.51855
R31 2.05714 0.00000 -0.00002 0.00001 -0.00001 2.05713
R32 2.06052 -0.00001 0.00000 -0.00001 -0.00001 2.06052
R33 2.87943 0.00001 -0.00004 0.00001 -0.00003 2.87940
R34 2.07653 0.00000 0.00001 0.00000 0.00001 2.07655
R35 2.07422 0.00000 0.00001 0.00000 0.00001 2.07422
R36 2.75594 -0.00004 0.00006 -0.00004 0.00002 2.75596
R37 2.07325 0.00000 -0.00001 0.00000 0.00000 2.07325
R38 2.09288 0.00001 -0.00001 0.00002 0.00001 2.09289
R39 2.74034 -0.00005 0.00007 -0.00007 0.00000 2.74035
R40 2.07240 0.00000 0.00000 0.00000 0.00000 2.07240
R41 2.09196 0.00002 -0.00003 0.00002 0.00000 2.09196
R42 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305
R43 2.54280 -0.00001 -0.00004 0.00001 -0.00003 2.54277
R44 2.83109 0.00001 0.00003 -0.00002 0.00002 2.83110
R45 2.28949 0.00007 -0.00005 0.00003 -0.00002 2.28947
R46 2.06345 0.00000 0.00000 -0.00001 0.00000 2.06345
R47 2.07172 0.00000 0.00005 0.00003 0.00008 2.07180
R48 2.07210 -0.00001 -0.00004 -0.00003 -0.00007 2.07203
R49 2.57112 -0.00003 0.00010 -0.00005 0.00005 2.57117
R50 2.82751 0.00001 0.00000 0.00001 0.00001 2.82752
R51 2.27843 0.00009 -0.00006 0.00003 -0.00004 2.27839
R52 2.07049 0.00000 0.00004 0.00003 0.00007 2.07056
R53 2.07325 -0.00001 -0.00003 -0.00002 -0.00005 2.07320
R54 2.06350 0.00000 0.00000 -0.00001 -0.00001 2.06349
A1 2.11382 0.00000 -0.00002 0.00000 -0.00003 2.11380
A2 2.10314 0.00000 -0.00001 -0.00001 -0.00002 2.10312
A3 2.06476 0.00000 0.00003 0.00001 0.00004 2.06480
A4 2.10240 0.00000 0.00001 -0.00001 0.00000 2.10240
A5 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171
A6 2.09861 0.00001 -0.00002 0.00001 -0.00001 2.09860
A7 2.06050 0.00000 0.00001 0.00001 0.00002 2.06052
A8 2.08717 -0.00002 0.00020 0.00006 0.00026 2.08742
A9 2.12946 0.00002 -0.00021 -0.00006 -0.00027 2.12919
A10 2.09645 -0.00001 0.00002 0.00000 0.00001 2.09647
A11 2.21872 0.00000 -0.00007 -0.00001 -0.00008 2.21864
A12 1.96519 0.00000 0.00005 0.00002 0.00006 1.96526
A13 2.04024 0.00000 0.00002 0.00000 0.00002 2.04026
A14 2.16976 0.00000 -0.00003 0.00000 -0.00003 2.16973
A15 2.06593 0.00000 0.00000 0.00000 0.00000 2.06592
A16 2.14114 0.00001 -0.00007 0.00000 -0.00007 2.14107
A17 1.91298 -0.00001 0.00002 -0.00001 0.00001 1.91300
A18 2.21430 0.00000 -0.00002 0.00000 -0.00002 2.21428
A19 1.85231 0.00000 -0.00008 -0.00002 -0.00010 1.85221
A20 1.75307 0.00000 0.00007 -0.00001 0.00006 1.75313
A21 1.96510 -0.00001 0.00010 0.00004 0.00014 1.96524
A22 2.03377 0.00001 -0.00013 0.00001 -0.00013 2.03364
A23 1.90402 0.00000 0.00000 0.00000 -0.00001 1.90401
A24 1.95008 0.00000 0.00005 0.00000 0.00005 1.95013
A25 1.86230 0.00000 -0.00001 0.00001 0.00000 1.86229
A26 1.91785 0.00001 -0.00008 0.00000 -0.00008 1.91776
A27 1.90770 0.00000 -0.00010 0.00002 -0.00008 1.90763
A28 2.01879 -0.00001 0.00014 -0.00002 0.00012 2.01891
A29 1.85027 0.00000 0.00005 0.00001 0.00006 1.85033
A30 1.90370 0.00000 -0.00001 -0.00001 -0.00002 1.90368
A31 1.97864 0.00001 0.00001 0.00001 0.00002 1.97866
A32 1.86924 0.00001 0.00002 0.00000 0.00001 1.86926
A33 1.88235 0.00000 0.00002 0.00001 0.00003 1.88238
A34 2.00019 -0.00002 -0.00004 -0.00003 -0.00007 2.00012
A35 1.87505 0.00000 0.00001 0.00001 0.00002 1.87507
A36 1.85118 0.00000 -0.00002 0.00001 -0.00001 1.85117
A37 1.99882 0.00000 0.00003 -0.00001 0.00002 1.99885
A38 1.87777 0.00000 -0.00002 -0.00001 -0.00003 1.87774
A39 1.93633 0.00001 -0.00002 0.00001 -0.00001 1.93632
A40 1.89824 0.00000 0.00000 0.00004 0.00004 1.89828
A41 1.90818 -0.00001 0.00005 -0.00002 0.00003 1.90822
A42 1.83685 0.00000 -0.00005 0.00000 -0.00006 1.83679
A43 1.95145 -0.00002 -0.00004 -0.00005 -0.00009 1.95136
A44 1.86225 0.00000 0.00004 0.00002 0.00006 1.86231
A45 1.95761 0.00000 -0.00002 0.00001 -0.00001 1.95759
A46 1.94852 0.00001 -0.00002 -0.00001 -0.00003 1.94849
A47 1.90336 0.00000 0.00009 -0.00002 0.00007 1.90344
A48 1.83768 0.00000 -0.00006 0.00006 0.00001 1.83769
A49 1.98803 0.00000 -0.00016 0.00000 -0.00016 1.98787
A50 1.85826 0.00000 -0.00004 0.00000 -0.00003 1.85823
A51 1.88331 -0.00001 -0.00003 0.00001 -0.00002 1.88330
A52 1.89244 -0.00001 0.00008 -0.00003 0.00004 1.89249
A53 1.95724 0.00001 0.00022 -0.00010 0.00012 1.95736
A54 1.87916 0.00001 -0.00009 0.00013 0.00004 1.87921
A55 2.08541 0.00000 -0.00017 -0.00004 -0.00021 2.08520
A56 2.06208 -0.00001 0.00019 -0.00002 0.00018 2.06226
A57 2.13385 0.00001 0.00000 0.00005 0.00005 2.13390
A58 2.08602 0.00000 -0.00009 -0.00001 -0.00010 2.08593
A59 2.09037 -0.00001 0.00009 -0.00001 0.00009 2.09046
A60 2.10679 0.00000 0.00000 0.00001 0.00001 2.10680
A61 1.88253 0.00000 0.00001 0.00000 0.00001 1.88254
A62 1.95352 -0.00002 0.00002 0.00001 0.00003 1.95355
A63 1.88805 0.00000 0.00002 -0.00001 0.00001 1.88806
A64 1.91747 0.00001 -0.00003 0.00001 -0.00002 1.91746
A65 1.91123 0.00001 -0.00004 0.00001 -0.00003 1.91120
A66 1.91309 0.00000 0.00006 -0.00002 0.00004 1.91313
A67 1.87883 0.00000 -0.00003 -0.00001 -0.00004 1.87879
A68 1.94046 0.00001 -0.00003 0.00002 -0.00002 1.94044
A69 1.90991 0.00000 0.00004 -0.00001 0.00003 1.90994
A70 1.91811 -0.00001 0.00004 -0.00002 0.00002 1.91813
A71 1.88693 0.00000 0.00000 0.00001 0.00001 1.88695
A72 1.94833 0.00000 -0.00004 0.00003 -0.00001 1.94832
A73 1.85770 0.00000 0.00000 -0.00003 -0.00003 1.85767
A74 1.97296 0.00001 -0.00009 0.00004 -0.00005 1.97291
A75 1.98675 -0.00002 -0.00004 0.00000 -0.00004 1.98671
A76 1.95340 0.00001 -0.00003 0.00003 0.00000 1.95340
A77 1.91543 0.00000 -0.00002 0.00002 -0.00001 1.91542
A78 1.98679 0.00000 -0.00004 0.00003 -0.00001 1.98679
A79 1.90661 0.00001 -0.00003 0.00002 -0.00001 1.90660
A80 1.88888 -0.00001 0.00006 -0.00004 0.00002 1.88890
A81 1.88810 0.00000 0.00000 -0.00001 -0.00001 1.88809
A82 1.87535 0.00000 0.00003 -0.00002 0.00001 1.87536
A83 2.04333 -0.00004 -0.00006 0.00003 -0.00004 2.04329
A84 1.94432 0.00002 0.00001 -0.00002 0.00000 1.94432
A85 2.14873 -0.00003 -0.00004 0.00003 -0.00001 2.14872
A86 2.19014 0.00002 0.00002 -0.00002 0.00001 2.19015
A87 1.91332 -0.00001 0.00003 -0.00003 0.00000 1.91333
A88 1.91450 0.00000 -0.00027 -0.00017 -0.00043 1.91407
A89 1.91188 0.00001 0.00025 0.00017 0.00042 1.91230
A90 1.92375 0.00000 -0.00022 -0.00012 -0.00034 1.92341
A91 1.92141 0.00000 0.00023 0.00015 0.00039 1.92180
A92 1.87868 0.00000 -0.00003 0.00000 -0.00003 1.87864
A93 2.06040 0.00000 -0.00007 -0.00008 -0.00014 2.06026
A94 1.93414 0.00001 -0.00008 0.00002 -0.00006 1.93408
A95 2.14622 -0.00001 0.00000 -0.00004 -0.00004 2.14619
A96 2.20282 0.00000 0.00007 0.00002 0.00010 2.20292
A97 1.92213 -0.00001 -0.00025 -0.00014 -0.00039 1.92174
A98 1.90279 0.00001 0.00021 0.00015 0.00036 1.90315
A99 1.91249 -0.00001 0.00005 -0.00001 0.00003 1.91252
A100 1.87980 -0.00001 -0.00006 -0.00004 -0.00010 1.87970
A101 1.92997 0.00000 -0.00015 -0.00009 -0.00024 1.92973
A102 1.91625 0.00000 0.00021 0.00014 0.00035 1.91660
D1 -0.05067 0.00000 -0.00003 -0.00006 -0.00009 -0.05077
D2 3.05812 0.00000 -0.00011 -0.00006 -0.00016 3.05795
D3 -3.13310 0.00000 0.00001 0.00001 0.00002 -3.13307
D4 -0.02431 0.00000 -0.00007 0.00002 -0.00005 -0.02436
D5 0.04044 0.00000 0.00001 0.00013 0.00015 0.04059
D6 -2.98551 0.00000 0.00006 0.00005 0.00011 -2.98540
D7 3.12413 0.00000 -0.00003 0.00006 0.00003 3.12416
D8 0.09818 0.00000 0.00002 -0.00003 -0.00001 0.09818
D9 -0.04410 0.00000 -0.00009 -0.00005 -0.00013 -0.04423
D10 2.96583 0.00000 -0.00024 0.00002 -0.00023 2.96561
D11 3.13062 0.00000 -0.00001 -0.00005 -0.00006 3.13056
D12 -0.14264 0.00000 -0.00017 0.00001 -0.00015 -0.14279
D13 0.06491 0.00000 0.00013 -0.00010 0.00003 0.06494
D14 -2.98974 0.00000 0.00019 -0.00014 0.00005 -2.98968
D15 3.08789 0.00000 0.00011 0.00000 0.00011 3.08800
D16 0.03324 0.00000 0.00017 -0.00004 0.00013 0.03338
D17 -2.06318 0.00000 0.00201 0.00041 0.00242 -2.06076
D18 1.19879 0.00000 0.00204 0.00031 0.00236 1.20115
D19 -0.16778 0.00000 -0.00025 -0.00001 -0.00026 -0.16803
D20 -3.13701 0.00000 0.00012 0.00005 0.00017 -3.13685
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33 H 2.124945 1.098995 2.126170 2.843002 3.353694
34 H 1.093860 2.155015 3.447903 3.872382 2.041402
35 O 2.401460 1.435683 2.440803 3.663455 2.687327
36 H 4.982229 5.253831 4.288819 3.147995 5.265561
37 C 3.605252 2.372791 3.122415 4.400996 4.026455
38 C 4.691822 3.691405 4.416787 5.737045 4.741006
39 H 5.241128 5.932110 5.337009 4.210041 5.515825
40 O 4.081612 2.673839 3.187749 4.327116 4.822931
41 H 5.616969 4.493813 5.122564 6.428700 5.790741
42 H 4.671887 3.979277 4.972679 6.248817 4.600303
43 O 4.344123 5.051521 5.249583 5.656427 2.943840
44 C 4.694839 5.597471 6.103615 6.566718 3.252402
45 H 4.935093 3.985637 4.459945 5.784497 4.724863
46 C 5.803137 6.495890 7.037074 7.678053 4.363375
47 O 4.530053 5.690779 6.345521 6.682270 3.224390
48 H 6.542418 7.159072 7.511174 8.103383 5.088081
49 H 5.574312 6.048414 6.637804 7.441614 4.201737
50 H 6.381657 7.185683 7.869600 8.503404 4.986982
16 17 18 19 20
16 C 0.000000
17 C 1.523712 0.000000
18 N 2.460540 1.458389 0.000000
19 C 3.758993 2.410160 1.450129 0.000000
20 H 4.548453 3.358919 2.092872 1.096668 0.000000
21 H 4.170517 2.723514 2.150758 1.107016 1.785380
22 H 4.028506 2.662594 2.086801 1.097013 1.776741
23 H 6.132474 6.315042 6.768854 7.466539 8.005307
24 H 5.438442 5.099864 5.161837 5.539564 5.927806
25 H 2.153514 1.097116 2.079779 2.588495 3.598915
26 H 2.167285 1.107509 2.131727 2.725734 3.722803
27 H 1.098861 2.155742 2.792178 4.076226 4.762378
28 H 1.097631 2.156234 3.399507 4.558803 5.452610
29 H 3.881108 3.352289 2.063035 2.585963 2.296520
30 H 2.679556 3.137114 2.532568 3.829742 3.968929
31 H 4.694335 4.949616 4.166564 5.112661 4.943610
32 H 5.361666 6.218941 5.871343 7.100142 7.122578
33 H 3.858443 5.085645 5.050870 6.459940 6.701964
34 H 2.576807 4.087416 4.720895 6.145625 6.745928
35 O 4.910024 6.237308 6.429833 7.853179 8.178979
36 H 4.571226 4.097542 3.398319 3.797085 3.791383
37 C 5.991813 7.312292 7.372607 8.783886 9.005907
38 C 7.176577 8.553531 8.732711 10.155269 10.423634
39 H 4.006666 3.066265 2.631865 2.686799 3.057863
40 O 6.193966 7.425554 7.293306 8.659117 8.762564
41 H 8.038081 9.404960 9.499341 10.910603 11.112681
42 H 7.095906 8.546140 8.898933 10.342923 10.714231
43 O 5.675372 6.461059 7.138054 8.212781 8.834261
44 C 5.890194 6.772917 7.669600 8.762986 9.496504
45 H 7.484880 8.800246 8.971467 10.366626 10.628835
46 C 7.264682 8.228741 9.104904 10.231119 10.939578
47 O 5.290771 6.141076 7.204628 8.261124 9.089458
48 H 7.974488 8.826304 9.630791 10.689489 11.359617
49 H 7.361971 8.456473 9.247219 10.461163 11.110958
50 H 7.678843 8.657224 9.654435 10.767146 11.542894
21 22 23 24 25
21 H 0.000000
22 H 1.776870 0.000000
23 H 6.959740 8.290745 0.000000
24 H 4.921204 6.467071 2.479538 0.000000
25 H 2.965144 2.363977 7.233014 6.037400 0.000000
26 H 2.572874 3.101946 5.550444 4.317530 1.765746
27 H 4.713096 4.168497 7.157523 6.463895 2.416396
28 H 4.806747 4.732999 5.954637 5.620778 2.538890
29 H 3.099062 3.543094 6.743570 4.912519 4.136216
30 H 4.594993 4.373464 7.086542 5.998538 3.846638
31 H 5.474799 6.052132 6.053196 4.899677 5.942019
32 H 7.503188 7.915719 6.297166 6.108748 7.188123
33 H 7.110965 6.941516 7.356286 7.151351 5.770341
34 H 6.607347 6.486852 6.422310 6.543335 4.660433
35 O 8.296558 8.440839 6.618498 7.074174 7.033936
36 H 3.606150 4.880691 4.848421 2.806149 5.086080
37 C 9.321384 9.347742 7.843754 8.263973 8.061737
38 C 10.632520 10.721354 8.333080 9.125064 9.297505
39 H 2.147540 3.676425 5.045603 2.891908 3.895348
40 O 9.305827 9.195375 8.616506 8.734700 8.132011
41 H 11.448869 11.460180 9.363644 10.088272 10.121997
42 H 10.801960 10.837333 8.399158 9.349726 9.218487
43 O 8.004464 8.914687 2.614132 4.549220 7.332695
44 C 8.568939 9.336644 3.581322 5.538536 7.503565
45 H 10.749542 11.014973 7.787645 8.741066 9.624434
46 C 10.052101 10.811424 4.580037 6.778465 8.949291
47 O 8.068102 8.720793 4.001581 5.635647 6.746682
48 H 10.428355 11.334414 4.334608 6.710827 9.597737
49 H 10.383270 11.059931 5.131268 7.215178 9.209142
50 H 10.584629 11.263380 5.384685 7.557488 9.276471
26 27 28 29 30
26 H 0.000000
27 H 3.064778 0.000000
28 H 2.422001 1.773009 0.000000
29 H 3.746547 4.178999 4.893201 0.000000
30 H 3.946587 2.495566 3.716147 2.443048 0.000000
31 H 5.234772 5.007666 5.545915 2.647722 2.853584
32 H 6.539788 5.536507 5.942557 4.882013 3.880113
33 H 5.747433 3.548321 4.389703 4.951609 2.747092
34 H 4.565879 2.517487 2.552600 5.424991 3.416042
35 O 6.613280 4.926207 5.102033 6.253109 4.432643
36 H 3.865588 5.302641 5.277178 2.299524 3.977386
37 C 7.790244 5.833749 6.256725 7.032931 5.121935
38 C 8.945549 7.072332 7.279580 8.433520 6.573242
39 H 2.576455 4.837630 4.591381 2.653627 4.267166
40 O 8.031009 5.883866 6.627885 6.810786 4.857814
41 H 9.863545 7.838304 8.198684 9.108352 7.213245
42 H 8.918445 6.979214 7.045955 8.845883 6.873418
43 O 5.994466 6.501167 5.293599 7.317734 6.752808
44 C 6.314222 6.657590 5.276411 8.153591 7.357763
45 H 9.074532 7.531925 7.566012 8.554668 6.927514
46 C 7.803982 7.953030 6.640136 9.494680 8.597741
47 O 5.670365 6.056234 4.519423 7.983086 7.129031
48 H 8.314859 8.733699 7.406233 9.883287 9.204879
49 H 8.156936 7.946235 6.820240 9.513136 8.436643
50 H 8.229285 8.327514 6.932778 10.227096 9.236885
31 32 33 34 35
31 H 0.000000
32 H 2.470806 0.000000
33 H 3.831064 2.831806 0.000000
34 H 4.955395 4.326675 2.317173 0.000000
35 O 4.543705 2.608424 2.055930 2.764635 0.000000
36 H 2.755874 4.838048 5.779955 5.903471 6.382698
37 C 5.166813 2.974840 2.491804 3.802791 1.345576
38 C 6.451705 4.095502 3.929542 4.802579 2.350792
39 H 4.147243 6.098291 6.373257 5.959004 7.132511
40 O 5.012491 3.036721 2.362217 4.254163 2.249336
41 H 7.078643 4.704311 4.545916 5.679250 3.279400
42 H 7.068956 4.837205 4.206440 4.582412 2.615398
43 O 6.189230 5.493429 6.090569 4.951312 4.868146
44 C 7.230351 6.439286 6.541752 5.023489 5.305666
45 H 6.396491 3.975378 4.468795 5.229232 2.622508
46 C 8.321519 7.200513 7.437525 6.066434 5.901569
47 O 7.427154 6.859552 6.523550 4.678478 5.584559
48 H 8.630827 7.581396 8.159850 6.928226 6.584179
49 H 8.108305 6.696679 6.968736 5.825754 5.253706
50 H 9.208168 8.100265 8.054305 6.482415 6.581548
36 37 38 39 40
36 H 0.000000
37 C 7.355330 0.000000
38 C 8.543717 1.498156 0.000000
39 H 1.744783 8.227693 9.430320 0.000000
40 O 7.443250 1.211534 2.412387 8.367647 0.000000
41 H 9.348205 2.129712 1.091929 10.299929 2.568568
42 H 8.957567 2.133562 1.096347 9.674673 3.116779
43 O 6.016653 6.070274 6.279975 6.312475 7.060044
44 C 7.043009 6.492676 6.568327 7.096640 7.549184
45 H 8.379822 2.132371 1.096470 9.360562 3.109865
46 C 8.344744 6.912633 6.658484 8.525073 8.063623
47 O 7.060751 6.826285 7.040539 6.837755 7.816553
48 H 8.512633 7.574566 7.295176 8.768081 8.715750
49 H 8.491331 6.132979 5.724298 8.837414 7.317713
50 H 9.167381 7.568668 7.257259 9.195806 8.727494
41 42 43 44 45
41 H 0.000000
42 H 1.794754 0.000000
43 O 7.350187 6.142188 0.000000
44 C 7.645340 6.202035 1.360605 0.000000
45 H 1.793847 1.769950 5.769038 6.165898 0.000000
46 C 7.674164 6.215790 2.353054 1.496260 6.140375
47 O 8.121989 6.585020 2.256154 1.205673 6.806425
48 H 8.287723 6.959341 2.565774 2.136952 6.648691
49 H 6.703938 5.279295 2.669024 2.124512 5.172933
50 H 8.250403 6.676480 3.282482 2.127484 6.833012
46 47 48 49 50
46 C 0.000000
47 O 2.413350 0.000000
48 H 1.095695 3.154635 0.000000
49 H 1.097089 3.065069 1.770604 0.000000
50 H 1.091952 2.578329 1.798182 1.791111 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.084860 -2.955350 -1.484210
2 6 0 -1.215878 -2.495235 -1.682976
3 6 0 0.976059 -2.265109 -0.661538
4 6 0 0.516955 -1.135379 -0.008174
5 6 0 -1.677838 -1.354895 -1.008423
6 6 0 -0.808444 -0.762393 -0.116924
7 6 0 -1.045940 0.492362 0.675673
8 6 0 -1.872690 1.423300 -0.233833
9 6 0 -3.190465 0.682934 -0.545697
10 6 0 -2.980445 -0.653977 -1.314106
11 6 0 0.415301 0.924182 0.963071
12 6 0 0.831429 2.129068 0.110387
13 6 0 0.233782 2.133847 -1.271408
14 6 0 -1.054056 1.829549 -1.429903
15 8 0 1.255999 -0.238555 0.698123
16 6 0 -1.827714 0.232552 1.972100
17 6 0 -3.232871 -0.287390 1.694804
18 7 0 -3.922574 0.551569 0.721482
19 6 0 -5.310239 0.163222 0.558863
20 1 0 -5.796763 0.823172 -0.169451
21 1 0 -5.445587 -0.882823 0.222772
22 1 0 -5.830451 0.270270 1.518736
23 1 0 0.446631 -3.835676 -2.013387
24 1 0 -1.861486 -3.012609 -2.391893
25 1 0 -3.814923 -0.279946 2.624763
26 1 0 -3.185611 -1.343010 1.363129
27 1 0 -1.889528 1.177070 2.530275
28 1 0 -1.284748 -0.488271 2.596917
29 1 0 -3.800683 1.335981 -1.182711
30 1 0 -2.156895 2.324498 0.330326
31 1 0 -1.519900 1.875093 -2.414708
32 1 0 0.863415 2.447052 -2.102366
33 1 0 0.481129 3.023938 0.643573
34 1 0 0.575409 1.161394 2.018829
35 8 0 2.266091 2.173719 0.079757
36 1 0 -3.001563 -0.448492 -2.393030
37 6 0 2.837871 3.380888 -0.082677
38 6 0 4.332664 3.280982 -0.091893
39 1 0 -3.835127 -1.316898 -1.129975
40 8 0 2.200623 4.404113 -0.204088
41 1 0 4.765941 4.275528 -0.216231
42 1 0 4.678278 2.832065 0.846724
43 8 0 2.316415 -2.642105 -0.630282
44 6 0 2.830161 -3.080810 0.550755
45 1 0 4.651852 2.625605 -0.910944
46 6 0 4.295092 -3.357435 0.423284
47 8 0 2.164134 -3.213699 1.546947
48 1 0 4.482474 -4.004295 -0.441012
49 1 0 4.824461 -2.411708 0.253069
50 1 0 4.660053 -3.826180 1.339494
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000050 0.000011 -0.000168 Ang= 0.02 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 33007467.
NFock= 23 Conv=0.78D-08 -V/T= 2.0057
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000022162 0.000011697 -0.000001821
2 6 -0.000018778 0.000003248 -0.000003325
3 6 0.000055820 0.000005828 -0.000009465
4 6 -0.000041009 -0.000018069 0.000024444
5 6 0.000030033 -0.000018625 0.000003896
6 6 -0.000033151 0.000020404 -0.000006056
7 6 -0.000005905 0.000044257 0.000065899
8 6 0.000044038 -0.000038758 -0.000039097
9 6 0.000021319 -0.000016391 0.000050415
10 6 -0.000018997 0.000002177 0.000003176
11 6 -0.000029827 -0.000087670 -0.000103453
12 6 0.000065029 0.000091931 -0.000102039
13 6 -0.000056934 0.000010857 0.000057793
14 6 -0.000008775 0.000031061 -0.000022865
15 8 0.000078386 -0.000001822 0.000029527
16 6 0.000036512 -0.000008645 -0.000015662
17 6 -0.000011467 0.000039465 0.000037814
18 7 -0.000044062 -0.000020946 -0.000013577
19 6 0.000056212 0.000032022 -0.000053510
20 1 -0.000006524 -0.000003137 0.000000567
21 1 -0.000019772 -0.000003762 0.000005518
22 1 0.000001928 -0.000003963 0.000003954
23 1 0.000007937 -0.000004905 0.000008813
24 1 0.000008471 -0.000005008 -0.000007623
25 1 0.000010025 -0.000000792 0.000000345
26 1 -0.000007173 -0.000007931 -0.000008351
27 1 -0.000001621 0.000004826 -0.000008665
28 1 -0.000004492 0.000000087 0.000007157
29 1 -0.000005341 -0.000010319 -0.000014179
30 1 -0.000012572 0.000002997 0.000009327
31 1 0.000012284 -0.000008783 0.000007255
32 1 0.000017777 -0.000005925 -0.000005112
33 1 0.000001436 0.000001726 0.000012233
34 1 -0.000004808 0.000015909 0.000005738
35 8 -0.000039298 -0.000034667 0.000072866
36 1 0.000006302 0.000001301 0.000000126
37 6 -0.000048629 -0.000001182 -0.000082511
38 6 -0.000019661 0.000006383 -0.000012154
39 1 0.000010021 -0.000016882 0.000011707
40 8 0.000046274 -0.000000678 0.000076827
41 1 -0.000004793 0.000005077 0.000001460
42 1 0.000005884 0.000004451 0.000003705
43 8 -0.000029711 -0.000044206 -0.000006488
44 6 -0.000039837 0.000141024 -0.000008043
45 1 0.000002946 -0.000009087 -0.000005867
46 6 0.000016437 0.000011321 -0.000009494
47 8 0.000022639 -0.000107589 0.000036712
48 1 -0.000003529 -0.000008660 0.000000425
49 1 -0.000016572 0.000002986 -0.000003047
50 1 -0.000002309 -0.000002631 0.000004705
-------------------------------------------------------------------
Berny optimization.
6 7 8 9 10
11 12
DE= -2.51D-07 DEPred=-2.37D-07 R= 1.06D+00
Trust test= 1.06D+00 RLast= 2.38D-02 DXMaxT set to 2.96D-01
ITU= 0 0 0 0 1 0 1 1 -1 1 1 0
Eigenvalues --- 0.00038 0.00384 0.00518 0.00690 0.00700
Eigenvalues --- 0.00754 0.00927 0.01058 0.01296 0.01331
Eigenvalues --- 0.01386 0.01491 0.01769 0.01783 0.01847
Eigenvalues --- 0.01878 0.02034 0.02090 0.02095 0.02120
Eigenvalues --- 0.02133 0.02208 0.02264 0.02411 0.02953
Eigenvalues --- 0.03507 0.03791 0.03836 0.04129 0.04184
Eigenvalues --- 0.04331 0.04754 0.04822 0.04947 0.05007
Eigenvalues --- 0.05071 0.05364 0.05667 0.05703 0.05781
Eigenvalues --- 0.06130 0.06377 0.06910 0.06959 0.07158
Eigenvalues --- 0.07218 0.07428 0.07504 0.07556 0.07597
Eigenvalues --- 0.07808 0.08162 0.08256 0.08521 0.09210
Eigenvalues --- 0.09360 0.09717 0.10471 0.10970 0.12524
Eigenvalues --- 0.13954 0.14860 0.15852 0.15891 0.15973
Eigenvalues --- 0.15992 0.15998 0.16000 0.16001 0.16009
Eigenvalues --- 0.16026 0.16060 0.16106 0.16287 0.16604
Eigenvalues --- 0.16676 0.17533 0.18439 0.19619 0.21895
Eigenvalues --- 0.22363 0.22499 0.23082 0.24095 0.24525
Eigenvalues --- 0.24725 0.25002 0.25006 0.25043 0.25124
Eigenvalues --- 0.25243 0.25716 0.26119 0.26839 0.27356
Eigenvalues --- 0.27795 0.28587 0.29167 0.30032 0.30084
Eigenvalues --- 0.31503 0.31827 0.32535 0.32927 0.33076
Eigenvalues --- 0.33627 0.33795 0.33850 0.33960 0.34003
Eigenvalues --- 0.34031 0.34070 0.34110 0.34124 0.34146
Eigenvalues --- 0.34186 0.34197 0.34252 0.34309 0.34348
Eigenvalues --- 0.34457 0.34729 0.34758 0.34924 0.35004
Eigenvalues --- 0.35135 0.35201 0.35573 0.36156 0.38207
Eigenvalues --- 0.39483 0.41156 0.42811 0.45213 0.45232
Eigenvalues --- 0.45930 0.46098 0.47361 0.50045 0.52499
Eigenvalues --- 0.55259 0.55491 0.97399 1.11648
DidBck=F Rises=F RFO-DIIS coefs: 2.77337 -2.20971 0.15270 0.34007
-0.05644
R1 2.63421 -0.00001 0.00003 -0.00001 0.00002 2.63423
R2 2.63714 0.00001 -0.00003 -0.00001 -0.00004 2.63710
R3 2.05788 -0.00001 0.00000 0.00000 0.00000 2.05787
R4 2.65155 0.00001 0.00000 -0.00001 0.00000 2.65155
R5 2.05889 -0.00001 0.00000 0.00000 -0.00001 2.05888
R6 2.61435 0.00000 0.00002 -0.00001 0.00002 2.61437
R7 2.63185 -0.00001 0.00002 0.00001 0.00003 2.63188
R8 2.61003 0.00000 0.00001 0.00000 0.00000 2.61003
R9 2.56984 0.00004 -0.00004 0.00002 -0.00003 2.56981
R10 2.60596 -0.00001 0.00004 -0.00002 0.00002 2.60598
R11 2.85437 0.00000 0.00004 -0.00002 0.00002 2.85439
R12 2.84027 0.00001 0.00003 0.00000 0.00002 2.84029
R13 2.91371 -0.00002 0.00011 -0.00004 0.00007 2.91378
R14 2.93017 0.00003 0.00004 0.00001 0.00004 2.93021
R15 2.90268 0.00000 -0.00004 -0.00001 -0.00005 2.90263
R16 2.91651 0.00002 -0.00001 -0.00001 -0.00002 2.91650
R17 2.84451 0.00002 0.00004 0.00000 0.00004 2.84455
R18 2.07973 -0.00001 0.00000 0.00000 0.00001 2.07974
R19 2.94087 0.00000 -0.00002 0.00002 0.00000 2.94087
R20 2.77667 -0.00005 -0.00003 -0.00001 -0.00004 2.77662
R21 2.07408 -0.00002 0.00000 -0.00001 -0.00001 2.07406
R22 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590
R23 2.07341 0.00001 0.00002 -0.00001 0.00002 2.07343
R24 2.89812 0.00005 -0.00018 0.00009 -0.00009 2.89803
R25 2.75727 -0.00006 0.00005 -0.00008 -0.00003 2.75724
R26 2.06710 -0.00001 0.00001 0.00000 0.00001 2.06710
R27 2.84500 0.00004 0.00004 0.00006 0.00010 2.84510
R28 2.07680 0.00001 0.00005 -0.00001 0.00004 2.07684
R29 2.71305 -0.00008 -0.00015 -0.00002 -0.00017 2.71288
R30 2.51855 -0.00002 0.00001 -0.00001 0.00001 2.51856
R31 2.05713 -0.00001 -0.00001 -0.00001 -0.00002 2.05712
R32 2.06052 -0.00001 -0.00002 0.00001 -0.00001 2.06051
R33 2.87940 0.00001 -0.00002 0.00001 -0.00001 2.87938
R34 2.07655 -0.00001 0.00001 0.00000 0.00001 2.07656
R35 2.07422 -0.00001 0.00000 -0.00001 0.00000 2.07422
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Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
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9 6 0 -3.190466 0.681287 -0.545912
10 6 0 -2.980082 -0.656084 -1.313419
11 6 0 0.415232 0.924755 0.962673
12 6 0 0.830355 2.129832 0.109854
13 6 0 0.233228 2.133346 -1.272225
14 6 0 -1.054381 1.828111 -1.430810
15 8 0 1.256603 -0.237443 0.697586
16 6 0 -1.827544 0.232854 1.972100
17 6 0 -3.232509 -0.287742 1.695106
18 7 0 -3.922505 0.550396 0.721331
19 6 0 -5.310004 0.161530 0.558925
20 1 0 -5.796772 0.820949 -0.169709
21 1 0 -5.445050 -0.884730 0.223329
22 1 0 -5.830276 0.268861 1.518738
23 1 0 0.448652 -3.836026 -2.012334
24 1 0 -1.860024 -3.014491 -2.390507
25 1 0 -3.814565 -0.279989 2.625062
26 1 0 -3.184878 -1.343564 1.364070
27 1 0 -1.889667 1.177689 2.529715
28 1 0 -1.284341 -0.487398 2.597369
29 1 0 -3.800919 1.333721 -1.183320
30 1 0 -2.157408 2.323717 0.329128
31 1 0 -1.520022 1.872456 -2.415759
32 1 0 0.862996 2.446135 -2.103226
33 1 0 0.478529 3.024390 0.642607
34 1 0 0.575369 1.162105 2.018399
35 8 0 2.264888 2.176239 0.080026
36 1 0 -3.001635 -0.451486 -2.392504
37 6 0 2.835208 3.383993 -0.083031
38 6 0 4.330179 3.286374 -0.088925
39 1 0 -3.834414 -1.319253 -1.128503
40 8 0 2.196612 4.406165 -0.206291
41 1 0 4.762039 4.279937 -0.225424
42 1 0 4.674478 2.851215 0.856709
43 8 0 2.318175 -2.640499 -0.629993
44 6 0 2.831458 -3.081574 0.550360
45 1 0 4.652285 2.620147 -0.897925
46 6 0 4.296154 -3.359270 0.422418
47 8 0 2.165135 -3.215981 1.546163
48 1 0 4.481074 -4.014142 -0.436438
49 1 0 4.825698 -2.415568 0.242148
50 1 0 4.662839 -3.820420 1.341770
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000059 0.000006 -0.000236 Ang= 0.03 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 32967675.

Morphy

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Entering Gaussian System, Link 0=g09

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Population analysis using the SCF density.

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