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andersx/gist:78ca03544aa60b7f537f486812dd4f8a

Created January 26, 2017 11:47
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NMR + NBO calculation in G09
Raw
gistfile1.txt
Entering Gaussian System, Link 0=/home/andersx/opt/g09/g09
Input=test.com
Output=test.log
Initial command:
/home/andersx/opt/g09/l1.exe "/home/andersx/scr/g09_dd8b31fe-e3b8-11e6-8ccf-c75eea5d46d6/Gau-11929.inp" -scrdir="/home/andersx/scr/g09_dd8b31fe-e3b8-11e6-8ccf-c75eea5d46d6/"
Entering Link 1 = /home/andersx/opt/g09/l1.exe PID= 11938.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: EM64L-G09RevD.01 24-Apr-2013
26-Jan-2017
******************************************
%nprocs=2
Will use up to 2 processors via shared memory.
%mem=4gb
------------------------------
#p HF/def2svp NMR=giao pop=nbo
------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=43,7=101,11=9,16=1,25=1,30=1/1,2,8,3;
4//1;
5/5=2,38=5/2;
8/6=1,10=90,11=11/1;
10/13=100,45=16/2;
6/7=2,8=2,9=2,10=2,28=1,40=1,64=1/1,7;
99/9=1/99;
Leave Link 1 at Thu Jan 26 12:16:21 2017, MaxMem= 536870912 cpu: 0.1
(Enter /home/andersx/opt/g09/l101.exe)
-----
Title
-----
Symbolic Z-matrix:
Charge = -1 Multiplicity = 1
C -0.41182 -1.85485 0.
C 0.11372 -0.56993 0.
H -1.96706 0.15973 0.
O 1.33883 -0.27613 0.
H -1.47429 -2.06205 0.
H 0.22762 -2.72711 0.
C -0.91663 0.48828 0.
C -0.63893 1.82605 0.
H 0.41204 2.15103 0.
H -2.70254 2.37928 0.
C -1.67692 2.78 0.
C -1.50124 4.15292 0.
C -2.6156 5.07086 0.
C -2.52164 6.44872 0.
C -3.60177 7.42824 0.
C -3.38226 8.76955 0.
H -2.34989 9.1497 0.
H -5.46754 9.3376 0.
C -4.44072 9.73954 0.
C -4.25235 11.08901 0.
C -5.3782 12.02318 0.
C -5.31951 13.3768 0.
C -6.44884 14.32248 0.
C -6.28537 15.66747 0.
H -5.2739 16.09723 0.
C -7.35866 16.65869 0.
C -7.11557 17.98038 0.
H -6.10561 18.37735 0.
H -7.90416 18.7266 0.
F -8.62688 16.21058 0.
F -7.68734 13.80783 0.
Cl -3.79155 14.16563 0.
Cl -6.91774 11.24724 0.
C -2.91588 11.58594 0.
N -1.80095 11.9124 0.
Cl -5.20928 6.85941 0.
F -1.29395 7.0059 0.
C -3.90892 4.45313 0.
N -4.92628 3.89218 0.
C -0.17385 4.65894 0.
N 0.91786 5.05664 0.
NAtoms= 41 NQM= 41 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 12 1 16 1 1 12 12 1 1
AtmWgt= 12.0000000 12.0000000 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250
NucSpn= 0 0 1 0 1 1 0 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 1.0000000 8.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 12 12 12 12 12 12 1 1 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 1 1 0 0
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 6.0000000
Atom 21 22 23 24 25 26 27 28 29 30
IAtWgt= 12 12 12 12 1 12 12 1 1 19
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 18.9984033
NucSpn= 0 0 0 0 1 0 0 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.6288670
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 9.0000000
Atom 31 32 33 34 35 36 37 38 39 40
IAtWgt= 19 35 35 12 14 35 19 12 14 12
AtmWgt= 18.9984033 34.9688527 34.9688527 12.0000000 14.0030740 34.9688527 18.9984033 12.0000000 14.0030740 12.0000000
NucSpn= 1 3 3 0 2 3 1 0 2 0
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 -8.1650000 -8.1650000 0.0000000 2.0440000 -8.1650000 0.0000000 0.0000000 2.0440000 0.0000000
NMagM= 2.6288670 0.8218740 0.8218740 0.0000000 0.4037610 0.8218740 2.6288670 0.0000000 0.4037610 0.0000000
AtZNuc= 9.0000000 17.0000000 17.0000000 6.0000000 7.0000000 17.0000000 9.0000000 6.0000000 7.0000000 6.0000000
Atom 41
IAtWgt= 14
AtmWgt= 14.0030740
NucSpn= 2
AtZEff= 0.0000000
NQMom= 2.0440000
NMagM= 0.4037610
AtZNuc= 7.0000000
Leave Link 101 at Thu Jan 26 12:16:21 2017, MaxMem= 536870912 cpu: 0.3
(Enter /home/andersx/opt/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.411816 -1.854847 0.000000
2 6 0 0.113722 -0.569927 0.000000
3 1 0 -1.967064 0.159728 0.000000
4 8 0 1.338825 -0.276134 0.000000
5 1 0 -1.474289 -2.062053 0.000000
6 1 0 0.227615 -2.727113 0.000000
7 6 0 -0.916627 0.488279 0.000000
8 6 0 -0.638933 1.826045 0.000000
9 1 0 0.412044 2.151032 0.000000
10 1 0 -2.702535 2.379281 0.000000
11 6 0 -1.676919 2.780000 0.000000
12 6 0 -1.501242 4.152915 0.000000
13 6 0 -2.615596 5.070864 0.000000
14 6 0 -2.521641 6.448717 0.000000
15 6 0 -3.601774 7.428236 0.000000
16 6 0 -3.382263 8.769553 0.000000
17 1 0 -2.349893 9.149699 0.000000
18 1 0 -5.467537 9.337600 0.000000
19 6 0 -4.440718 9.739541 0.000000
20 6 0 -4.252354 11.089011 0.000000
21 6 0 -5.378196 12.023180 0.000000
22 6 0 -5.319515 13.376802 0.000000
23 6 0 -6.448841 14.322480 0.000000
24 6 0 -6.285372 15.667472 0.000000
25 1 0 -5.273897 16.097233 0.000000
26 6 0 -7.358660 16.658687 0.000000
27 6 0 -7.115572 17.980384 0.000000
28 1 0 -6.105609 18.377347 0.000000
29 1 0 -7.904157 18.726598 0.000000
30 9 0 -8.626875 16.210582 0.000000
31 9 0 -7.687340 13.807835 0.000000
32 17 0 -3.791551 14.165626 0.000000
33 17 0 -6.917738 11.247242 0.000000
34 6 0 -2.915875 11.585937 0.000000
35 7 0 -1.800947 11.912397 0.000000
36 17 0 -5.209285 6.859415 0.000000
37 9 0 -1.293953 7.005899 0.000000
38 6 0 -3.908921 4.453132 0.000000
39 7 0 -4.926281 3.892183 0.000000
40 6 0 -0.173853 4.658944 0.000000
41 7 0 0.917864 5.056635 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.388240 0.000000
3 H 2.545056 2.205010 0.000000
4 O 2.357346 1.259838 3.334499 0.000000
5 H 1.082490 2.179042 2.275772 3.332135 0.000000
6 H 1.081536 2.160191 3.626357 2.691112 1.827234
7 C 2.396888 1.476963 1.100620 2.381469 2.610590
8 C 3.687892 2.511408 2.130856 2.886293 3.976824
9 H 4.089721 2.737264 3.102491 2.598088 4.616096
10 H 4.814066 4.077883 2.338233 4.835682 4.608041
11 C 4.804403 3.798474 2.636287 4.293561 4.846291
12 C 6.105740 4.991327 4.020266 5.261412 6.215027
13 C 7.267883 6.266394 4.953772 6.650401 7.223648
14 C 8.567411 7.497099 6.313393 7.754148 8.574972
15 C 9.815878 8.819043 7.450066 9.152423 9.725830
16 C 11.031837 9.972351 8.725358 10.203584 10.998366
17 H 11.173906 10.026990 8.998118 10.121905 11.245891
18 H 12.281334 11.371435 9.822761 11.779238 12.078829
19 C 12.274441 11.270672 9.894028 11.563601 12.168703
20 C 13.501600 12.449637 11.165652 12.666010 13.441285
21 C 14.739897 13.738541 12.344120 14.013975 14.616233
22 C 16.002769 14.967675 13.635614 15.190002 15.910500
23 C 17.267067 16.274244 14.854961 16.545915 17.123058
24 C 18.480539 17.452837 16.097761 17.672774 18.370699
25 H 18.598844 17.516297 16.276953 17.658291 18.552539
26 C 19.773962 18.779287 17.357562 19.037710 19.623759
27 C 20.937448 19.909212 18.549472 20.119078 20.821224
28 H 21.018110 19.941897 18.681788 20.084122 20.957534
29 H 21.902764 20.895986 19.493017 21.131411 21.760313
30 F 19.845577 18.920452 17.377658 19.264657 19.622657
31 F 17.269999 16.357769 14.798391 16.728115 17.042750
32 Cl 16.373093 15.244267 14.124232 15.325965 16.392293
33 Cl 14.628457 13.750887 12.142575 14.176002 14.379446
34 C 13.672052 12.527709 11.465535 12.602032 13.723914
35 N 13.837149 12.628316 11.753843 12.586440 13.978268
36 Cl 9.947566 9.139449 7.442970 9.684720 9.671752
37 F 8.904549 7.705497 6.879181 7.743354 9.069745
38 C 7.212513 6.435276 4.712126 7.064333 6.955219
39 N 7.308129 6.731423 4.763211 7.525053 6.882527
40 C 6.518136 5.236773 4.843403 5.161704 6.845651
41 N 7.038227 5.683735 5.683530 5.349358 7.509868
6 7 8 9 10
6 H 0.000000
7 C 3.412921 0.000000
8 C 4.634884 1.366285 0.000000
9 H 4.881630 2.128407 1.100077 0.000000
10 H 5.887363 2.601030 2.136475 3.122932 0.000000
11 C 5.827138 2.414545 1.409767 2.181597 1.101120
12 C 7.093922 3.710975 2.481512 2.769151 2.142168
13 C 8.300138 4.887390 3.799480 4.206189 2.692987
14 C 9.578844 6.172754 4.991361 5.203518 4.073454
15 C 10.853355 7.441305 6.337426 6.630205 5.128409
16 C 12.050085 8.640536 7.465799 7.628996 6.426321
17 H 12.153279 8.779205 7.520857 7.523937 6.779595
18 H 13.341366 9.950942 8.929662 9.285269 7.487552
19 C 13.312055 9.899751 8.779350 9.007484 7.562719
20 C 14.524304 11.113172 9.942804 10.081869 8.846544
21 C 15.779615 12.367681 11.244651 11.444919 10.008194
22 C 17.032519 13.619818 12.463058 12.604311 11.304603
23 C 18.310207 14.899346 13.780999 13.971968 12.516981
24 C 19.513578 16.100662 14.948825 15.084745 13.762730
25 H 19.611798 16.205717 15.004989 15.060758 13.956866
26 C 20.817320 17.406375 16.283795 16.457700 15.019352
27 C 21.970954 18.558035 17.404296 17.528074 16.213245
28 H 22.034245 18.626441 17.430724 17.486369 16.356009
29 H 22.943135 19.531049 18.395982 18.544772 17.154931
30 F 20.905461 17.511103 16.453636 16.714455 15.046684
31 F 18.331694 14.941657 13.901199 14.194403 12.468365
32 Cl 17.364283 13.976231 12.735944 12.728734 11.836549
33 Cl 15.695179 12.319440 11.321764 11.681897 9.818791
34 C 14.654178 11.276303 10.021974 10.004623 9.209128
35 N 14.779388 11.458294 10.153067 10.009075 9.575655
36 Cl 11.020952 7.682336 6.798745 7.332681 5.133750
37 F 9.851228 6.528534 5.221105 5.145888 4.836290
38 C 8.286546 4.967282 4.194569 4.895958 2.399214
39 N 8.389143 5.259647 4.759231 5.615097 2.689594
40 C 7.396960 4.236291 2.870821 2.575441 3.404570
41 N 7.814293 4.922930 3.586129 2.949302 4.502834
11 12 13 14 15
11 C 0.000000
12 C 1.384110 0.000000
13 C 2.475717 1.443750 0.000000
14 C 3.764710 2.512353 1.381052 0.000000
15 C 5.031021 3.891010 2.555337 1.458131 0.000000
16 C 6.227596 4.985136 3.777311 2.475268 1.359161
17 H 6.405151 5.068338 4.087479 2.706437 2.128531
18 H 7.574358 6.527821 5.132114 4.126008 2.669595
19 C 7.488245 6.312758 5.012745 3.809512 2.458853
20 C 8.698997 7.461772 6.236752 4.952545 3.718136
21 C 9.956698 8.773360 7.481086 6.263749 4.926377
22 C 11.205388 9.982950 8.734974 7.471711 6.191613
23 C 12.490000 11.309235 10.014298 8.798810 7.458981
24 C 13.686664 12.468878 11.214069 9.957465 8.665259
25 H 13.794454 12.525959 11.342283 10.033383 8.828789
26 C 14.996671 13.809550 12.520954 11.297798 9.965712
27 C 16.144059 14.923793 13.671338 12.413040 11.121808
28 H 16.213900 14.951076 13.756550 12.455403 11.231751
29 H 17.119360 15.918214 14.644041 13.405889 12.089809
30 F 15.122250 14.005784 12.658151 11.513814 10.118362
31 F 12.559391 11.466703 10.102338 8.991166 7.575693
32 Cl 11.580335 10.271314 9.170472 7.820701 6.740063
33 Cl 9.957930 8.925687 7.527022 6.507804 5.057709
34 C 8.892668 7.566439 6.521989 5.152325 4.213898
35 N 9.133240 7.765268 6.889864 5.511007 4.832255
36 Cl 5.396225 4.590722 3.150577 2.718843 1.705183
37 F 4.243217 2.860504 2.343309 1.348209 2.346147
38 C 2.789481 2.426324 1.433277 2.430412 2.990916
39 N 3.434429 3.434949 2.593946 3.509723 3.775974
40 C 2.406167 1.420572 2.476244 2.952184 4.406770
41 N 3.451951 2.582398 3.533488 3.710537 5.104079
16 17 18 19 20
16 C 0.000000
17 H 1.100136 0.000000
18 H 2.161260 3.123301 0.000000
19 C 1.435690 2.172432 1.102685 0.000000
20 C 2.477286 2.716669 2.131692 1.362553 0.000000
21 C 3.817046 4.174628 2.687066 2.468577 1.462940
22 C 4.997968 5.165951 4.041913 3.741918 2.524444
23 C 6.343414 6.599928 5.080550 5.003588 3.908949
24 C 7.483938 7.613761 6.382487 6.208310 5.009537
25 H 7.567904 7.537774 6.762406 6.412054 5.111344
26 C 8.834601 9.026220 7.561393 7.509258 6.377337
27 C 9.938662 10.034575 8.798508 8.664083 7.462509
28 H 9.986307 9.962675 9.062239 8.796792 7.520266
29 H 10.935734 11.070991 9.700021 9.631334 8.465719
30 F 9.103564 9.447570 7.564345 7.707028 6.735498
31 F 6.627064 7.084248 4.991045 5.204956 4.380768
32 Cl 5.411573 5.218995 5.110652 4.473437 3.110932
33 Cl 4.317236 5.026419 2.397877 2.899791 2.670077
34 C 2.854740 2.501118 3.400882 2.394644 1.425872
35 N 3.518242 2.816708 4.480341 3.419019 2.585993
36 Cl 2.643225 3.663540 2.491605 2.980910 4.336497
37 F 2.733406 2.389746 4.780756 4.168324 5.042216
38 C 4.348431 4.948566 5.127114 5.313090 6.644760
39 N 5.115929 5.854848 5.472250 5.867484 7.228313
40 C 5.214499 4.990193 7.064906 6.634652 7.614455
41 N 5.681272 5.237500 7.687652 7.116460 7.944854
21 22 23 24 25
21 C 0.000000
22 C 1.354893 0.000000
23 C 2.536348 1.472985 0.000000
24 C 3.755507 2.485971 1.354889 0.000000
25 H 4.075388 2.720814 2.128437 1.098989 0.000000
26 C 5.040849 3.863792 2.507116 1.460977 2.159044
27 C 6.205381 4.941538 3.718170 2.457396 2.634013
28 H 6.395668 5.061956 4.069368 2.715831 2.427069
29 H 7.163539 5.941439 4.638340 3.461028 3.719117
30 F 5.299835 4.355335 2.882492 2.403665 3.354894
31 F 2.918413 2.406737 1.341171 2.328897 3.326567
32 Cl 2.665993 1.719569 2.661915 2.911131 2.434842
33 Cl 1.724026 2.662582 3.110781 4.465234 5.120999
34 C 2.500841 2.997445 4.468838 5.292677 5.090389
35 N 3.578964 3.811141 5.235591 5.848987 5.438219
36 Cl 5.166527 6.518319 7.565305 8.873547 9.238044
37 F 6.469478 7.536149 8.950152 9.996855 9.924329
38 C 7.711315 9.034470 10.190938 11.463373 11.723832
39 N 8.143545 9.492767 10.540839 11.853461 12.209999
40 C 9.017602 10.123185 11.522127 12.591201 12.523773
41 N 9.390054 10.398561 11.837408 12.824838 12.658306
26 27 28 29 30
26 C 0.000000
27 C 1.343866 0.000000
28 H 2.126954 1.085175 0.000000
29 H 2.138650 1.085680 1.832144 0.000000
30 F 1.345053 2.327281 3.324403 2.617758 0.000000
31 F 2.869736 4.211542 4.835526 4.923539 2.579907
32 Cl 4.351967 5.059792 4.805565 6.141335 5.249972
33 Cl 5.429378 6.736048 7.176208 7.544123 5.249371
34 C 6.743228 7.650255 7.503176 8.710453 7.348664
35 N 7.308587 8.066331 7.766961 9.147814 8.066454
36 Cl 10.032225 11.283169 11.552756 12.169321 9.956116
37 F 11.399868 12.422985 12.347545 13.456210 11.768514
38 C 12.683700 13.902127 14.096425 14.822069 12.668730
39 N 12.996156 14.257293 14.533093 15.130354 12.862245
40 C 13.986253 15.021592 14.945913 16.051682 14.314116
41 N 14.251612 15.217075 15.058902 16.269479 14.680347
31 32 33 34 35
31 F 0.000000
32 Cl 3.912184 0.000000
33 Cl 2.673747 4.276682 0.000000
34 C 5.263431 2.724262 4.016169 0.000000
35 N 6.184036 3.006584 5.159843 1.161740 0.000000
36 Cl 7.377079 7.442493 4.708698 5.253546 6.095031
37 F 9.334973 7.582855 7.043858 4.858743 4.932623
38 C 10.088950 9.713203 7.430538 7.201600 7.751399
39 N 10.292890 10.335920 7.619894 7.952080 8.607644
40 C 11.838694 10.171762 9.427918 7.449961 7.433708
41 N 12.273265 10.254380 9.986003 7.571614 7.375189
36 37 38 39 40
36 Cl 0.000000
37 F 3.918071 0.000000
38 C 2.735167 3.654404 0.000000
39 N 2.980697 4.784248 1.161759 0.000000
40 C 5.495238 2.600543 3.740734 4.813885 0.000000
41 N 6.386859 2.948180 4.864367 5.959024 1.161897
41
41 N 0.000000
Stoichiometry C21H10Cl3F3N3O(1-)
Framework group CS[SG(C21H10Cl3F3N3O)]
Deg. of freedom 79
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 10.973382 -0.717167 0.000000
2 6 0 9.970835 0.243100 0.000000
3 1 0 8.528723 -1.424948 0.000000
4 8 0 10.146949 1.490567 0.000000
5 1 0 10.776378 -1.781579 0.000000
6 1 0 12.019407 -0.442302 0.000000
7 6 0 8.608426 -0.327218 0.000000
8 6 0 7.465798 0.421870 0.000000
9 1 0 7.549014 1.518795 0.000000
10 1 0 6.194109 -1.294909 0.000000
11 6 0 6.197571 -0.193795 0.000000
12 6 0 4.984818 0.473282 0.000000
13 6 0 3.722071 -0.226636 0.000000
14 6 0 2.474747 0.366228 0.000000
15 6 0 1.167276 -0.279268 0.000000
16 6 0 0.000000 0.416996 0.000000
17 1 0 0.025078 1.516846 0.000000
18 1 0 -1.293417 -1.314511 0.000000
19 6 0 -1.290652 -0.211829 0.000000
20 6 0 -2.476939 0.458450 0.000000
21 6 0 -3.758989 -0.246206 0.000000
22 6 0 -4.996712 0.304955 0.000000
23 6 0 -6.290748 -0.398719 0.000000
24 6 0 -7.482002 0.246758 0.000000
25 1 0 -7.510745 1.345371 0.000000
26 6 0 -8.797842 -0.388080 0.000000
27 6 0 -9.938217 0.322920 0.000000
28 1 0 -9.937004 1.408094 0.000000
29 1 0 -10.921695 -0.136941 0.000000
30 9 0 -8.846217 -1.732262 0.000000
31 9 0 -6.266321 -1.739667 0.000000
32 17 0 -5.170015 2.015768 0.000000
33 17 0 -3.601923 -1.963063 0.000000
34 6 0 -2.448939 1.884046 0.000000
35 7 0 -2.343632 3.041004 0.000000
36 17 0 1.106732 -1.983376 0.000000
37 9 0 2.406782 1.712723 0.000000
38 6 0 3.822285 -1.656404 0.000000
39 7 0 3.970912 -2.808618 0.000000
40 6 0 5.001016 1.893762 0.000000
41 7 0 5.031543 3.055258 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.4423397 0.0308601 0.0288475
Leave Link 202 at Thu Jan 26 12:16:21 2017, MaxMem= 536870912 cpu: 0.0
(Enter /home/andersx/opt/g09/l301.exe)
Standard basis: def2SVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 390 symmetry adapted cartesian basis functions of A' symmetry.
There are 137 symmetry adapted cartesian basis functions of A" symmetry.
There are 359 symmetry adapted basis functions of A' symmetry.
There are 137 symmetry adapted basis functions of A" symmetry.
496 basis functions, 881 primitive gaussians, 527 cartesian basis functions
122 alpha electrons 122 beta electrons
nuclear repulsion energy 3053.1900181556 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Jan 26 12:16:21 2017, MaxMem= 536870912 cpu: 0.2
(Enter /home/andersx/opt/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 24753 NPrTT= 97483 LenC2= 15696 LenP2D= 39490.
LDataN: DoStor=T MaxTD1= 4 Len= 56
NBasis= 496 RedAO= T EigKep= 3.71D-04 NBF= 359 137
NBsUse= 496 1.00D-06 EigRej= -1.00D+00 NBFU= 359 137
Leave Link 302 at Thu Jan 26 12:16:22 2017, MaxMem= 536870912 cpu: 1.8
(Enter /home/andersx/opt/g09/l308.exe)
Leave Link 308 at Thu Jan 26 12:16:23 2017, MaxMem= 536870912 cpu: 0.4
(Enter /home/andersx/opt/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Jan 26 12:16:23 2017, MaxMem= 536870912 cpu: 0.3
(Enter /home/andersx/opt/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 1.04D+04 ExpMxC= 1.57D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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.
Harris En= -2714.17830284949
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A') (A') (A") (A')
(A") (A') (A") (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A") (A') (A") (A') (A") (A') (A") (A')
(A') (A") (A") (A') (A') (A') (A") (A') (A') (A')
(A') (A') (A") (A') (A') (A") (A") (A') (A') (A")
(A") (A') (A") (A") (A") (A") (A') (A") (A') (A")
(A') (A")
Virtual (A") (A") (A") (A") (A") (A') (A') (A') (A") (A")
(A") (A') (A') (A") (A") (A') (A') (A') (A') (A')
(A") (A') (A') (A') (A") (A') (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A') (A') (A') (A")
(A') (A") (A') (A') (A') (A") (A") (A') (A") (A')
(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
(A") (A') (A') (A") (A') (A') (A") (A") (A') (A')
(A") (A') (A") (A') (A") (A') (A') (A') (A') (A')
(A") (A') (A') (A') (A') (A') (A') (A") (A') (A')
(A') (A') (A') (A") (A') (A') (A") (A') (A') (A')
(A') (A') (A') (A") (A') (A') (A') (A') (A") (A')
(A') (A") (A") (A") (A') (A") (A') (A') (A") (A')
(A') (A") (A') (A') (A') (A") (A') (A') (A") (A')
(A') (A') (A') (A') (A') (A') (A') (A") (A') (A")
(A") (A") (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A") (A") (A') (A") (A') (A') (A") (A")
(A") (A') (A") (A') (A") (A") (A") (A') (A") (A')
(A") (A") (A') (A') (A') (A") (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A") (A') (A') (A") (A')
(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
(A") (A") (A') (A") (A') (A') (A') (A') (A") (A')
(A') (A") (A') (A') (A') (A") (A') (A") (A') (A')
(A") (A") (A') (A') (A') (A') (A') (A") (A") (A')
(A') (A') (A') (A") (A') (A') (A') (A") (A') (A')
(A") (A') (A") (A') (A') (A') (A') (A") (A') (A')
(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
(A") (A') (A') (A') (A") (A') (A') (A") (A') (A")
(A') (A") (A') (A") (A") (A') (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A") (A") (A") (A')
(A") (A") (A") (A") (A") (A') (A') (A') (A') (A')
(A') (A') (A') (A") (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A') (A') (A') (A")
(A') (A') (A") (A") (A') (A') (A") (A") (A") (A")
(A') (A') (A') (A') (A') (A') (A') (A') (A") (A")
(A') (A') (A") (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A')
The electronic state of the initial guess is 1-A'.
Leave Link 401 at Thu Jan 26 12:16:26 2017, MaxMem= 536870912 cpu: 5.4
(Enter /home/andersx/opt/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
IVT= 859087 IEndB= 859087 NGot= 536870912 MDV= 536306722
LenX= 536306722 LenY= 536028466
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.
Fock matrices will be formed incrementally for 20 cycles.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 520000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
E= -2713.22313260569
DIIS: error= 6.12D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -2713.22313260569 IErMin= 1 ErrMin= 6.12D-02
ErrMax= 6.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D+00 BMatP= 1.38D+00
IDIUse=3 WtCom= 3.88D-01 WtEn= 6.12D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.427 Goal= None Shift= 0.000
GapD= 0.427 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=5.41D-03 MaxDP=2.70D-01 OVMax= 9.12D-01
Cycle 2 Pass 0 IDiag 1:
RMSU= 5.26D-03 CP: 9.32D-01
E= -2713.43618629570 Delta-E= -0.213053690007 Rises=F Damp=F
DIIS: error= 5.09D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -2713.43618629570 IErMin= 2 ErrMin= 5.09D-02
ErrMax= 5.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-01 BMatP= 1.38D+00
IDIUse=3 WtCom= 4.91D-01 WtEn= 5.09D-01
Coeff-Com: 0.334D+00 0.666D+00
Coeff-En: 0.418D+00 0.582D+00
Coeff: 0.377D+00 0.623D+00
Gap= -0.212 Goal= None Shift= 0.000
RMSDP=3.42D-03 MaxDP=2.16D-01 DE=-2.13D-01 OVMax= 6.64D-01
Cycle 3 Pass 0 IDiag 1:
RMSU= 2.74D-03 CP: 9.32D-01 6.10D-01
E= -2714.07447918252 Delta-E= -0.638292886822 Rises=F Damp=F
DIIS: error= 3.27D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -2714.07447918252 IErMin= 3 ErrMin= 3.27D-02
ErrMax= 3.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-01 BMatP= 5.27D-01
IDIUse=3 WtCom= 6.73D-01 WtEn= 3.27D-01
Coeff-Com: 0.568D-01 0.356D+00 0.587D+00
Coeff-En: 0.000D+00 0.231D+00 0.769D+00
Coeff: 0.383D-01 0.316D+00 0.646D+00
Gap= 0.255 Goal= None Shift= 0.000
RMSDP=1.38D-03 MaxDP=6.13D-02 DE=-6.38D-01 OVMax= 2.05D-01
Cycle 4 Pass 0 IDiag 1:
RMSU= 1.18D-03 CP: 9.36D-01 6.63D-01 7.56D-01
E= -2714.32393671632 Delta-E= -0.249457533800 Rises=F Damp=F
DIIS: error= 7.68D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -2714.32393671632 IErMin= 4 ErrMin= 7.68D-03
ErrMax= 7.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 1.89D-01
IDIUse=3 WtCom= 9.23D-01 WtEn= 7.68D-02
Coeff-Com: -0.817D-02 0.971D-01 0.693D-01 0.842D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.754D-02 0.897D-01 0.639D-01 0.854D+00
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=4.68D-04 MaxDP=2.52D-02 DE=-2.49D-01 OVMax= 6.43D-02
Cycle 5 Pass 0 IDiag 1:
RMSU= 4.23D-04 CP: 9.35D-01 6.98D-01 7.34D-01 1.03D+00
E= -2714.34345066029 Delta-E= -0.019513943977 Rises=F Damp=F
DIIS: error= 3.08D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -2714.34345066029 IErMin= 5 ErrMin= 3.08D-03
ErrMax= 3.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 1.11D-02
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02
Coeff-Com: -0.345D-02 0.253D-01-0.490D-01 0.232D+00 0.795D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.334D-02 0.245D-01-0.475D-01 0.225D+00 0.801D+00
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=2.14D-04 MaxDP=1.17D-02 DE=-1.95D-02 OVMax= 4.86D-02
Cycle 6 Pass 0 IDiag 1:
RMSU= 1.52D-04 CP: 9.35D-01 7.06D-01 7.14D-01 1.12D+00 1.19D+00
E= -2714.35078803503 Delta-E= -0.007337374735 Rises=F Damp=F
DIIS: error= 1.39D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -2714.35078803503 IErMin= 6 ErrMin= 1.39D-03
ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-04 BMatP= 3.06D-03
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02
Coeff-Com: 0.469D-02-0.806D-02-0.138D-01-0.213D+00 0.765D-01 0.115D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.462D-02-0.795D-02-0.136D-01-0.210D+00 0.755D-01 0.115D+01
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=1.99D-04 MaxDP=1.11D-02 DE=-7.34D-03 OVMax= 4.44D-02
Cycle 7 Pass 0 IDiag 1:
RMSU= 8.64D-05 CP: 9.35D-01 7.11D-01 7.01D-01 1.15D+00 1.53D+00
CP: 1.60D+00
E= -2714.35399454617 Delta-E= -0.003206511144 Rises=F Damp=F
DIIS: error= 5.58D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -2714.35399454617 IErMin= 7 ErrMin= 5.58D-04
ErrMax= 5.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 7.03D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.58D-03
Coeff-Com: 0.895D-03-0.113D-02 0.268D-01-0.704D-01-0.179D+00 0.105D+00
Coeff-Com: 0.112D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.890D-03-0.112D-02 0.267D-01-0.700D-01-0.178D+00 0.105D+00
Coeff: 0.112D+01
Gap= 0.160 Goal= None Shift= 0.000
RMSDP=1.02D-04 MaxDP=5.00D-03 DE=-3.21D-03 OVMax= 1.99D-02
Cycle 8 Pass 0 IDiag 1:
RMSU= 4.50D-05 CP: 9.35D-01 7.12D-01 7.04D-01 1.14D+00 1.65D+00
CP: 2.01D+00 1.49D+00
E= -2714.35476152804 Delta-E= -0.000766981871 Rises=F Damp=F
DIIS: error= 3.03D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -2714.35476152804 IErMin= 8 ErrMin= 3.03D-04
ErrMax= 3.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-05 BMatP= 1.73D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03
Coeff-Com: -0.109D-02 0.249D-02 0.869D-02 0.481D-01-0.916D-02-0.278D+00
Coeff-Com: 0.611D-01 0.117D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.109D-02 0.248D-02 0.867D-02 0.480D-01-0.913D-02-0.277D+00
Coeff: 0.609D-01 0.117D+01
Gap= 0.164 Goal= None Shift= 0.000
RMSDP=5.06D-05 MaxDP=2.99D-03 DE=-7.67D-04 OVMax= 1.04D-02
Cycle 9 Pass 0 IDiag 1:
RMSU= 2.19D-05 CP: 9.34D-01 7.11D-01 7.06D-01 1.13D+00 1.67D+00
CP: 2.17D+00 1.85D+00 1.40D+00
E= -2714.35493199358 Delta-E= -0.000170465533 Rises=F Damp=F
DIIS: error= 1.33D-04 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -2714.35493199358 IErMin= 9 ErrMin= 1.33D-04
ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-06 BMatP= 3.54D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
Coeff-Com: -0.116D-03 0.684D-03-0.331D-02 0.143D-01 0.321D-01-0.633D-01
Coeff-Com: -0.204D+00 0.234D+00 0.989D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.116D-03 0.683D-03-0.331D-02 0.142D-01 0.320D-01-0.632D-01
Coeff: -0.203D+00 0.234D+00 0.989D+00
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=2.16D-05 MaxDP=1.01D-03 DE=-1.70D-04 OVMax= 4.20D-03
Cycle 10 Pass 0 IDiag 1:
RMSU= 9.37D-06 CP: 9.34D-01 7.11D-01 7.06D-01 1.13D+00 1.68D+00
CP: 2.22D+00 1.97D+00 1.66D+00 1.23D+00
E= -2714.35496895540 Delta-E= -0.000036961827 Rises=F Damp=F
DIIS: error= 6.53D-05 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -2714.35496895540 IErMin=10 ErrMin= 6.53D-05
ErrMax= 6.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 7.95D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.183D-03-0.214D-03-0.171D-02-0.718D-02 0.677D-02 0.432D-01
Coeff-Com: -0.428D-01-0.198D+00 0.141D+00 0.106D+01
Coeff: 0.183D-03-0.214D-03-0.171D-02-0.718D-02 0.677D-02 0.432D-01
Coeff: -0.428D-01-0.198D+00 0.141D+00 0.106D+01
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=1.05D-05 MaxDP=5.76D-04 DE=-3.70D-05 OVMax= 2.28D-03
Cycle 11 Pass 0 IDiag 1:
RMSU= 4.47D-06 CP: 9.34D-01 7.11D-01 7.06D-01 1.13D+00 1.68D+00
CP: 2.23D+00 2.00D+00 1.76D+00 1.52D+00 1.40D+00
E= -2714.35498087563 Delta-E= -0.000011920230 Rises=F Damp=F
DIIS: error= 3.39D-05 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -2714.35498087563 IErMin=11 ErrMin= 3.39D-05
ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-07 BMatP= 1.64D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.786D-05-0.156D-03 0.102D-02-0.411D-02-0.684D-02 0.243D-01
Coeff-Com: 0.407D-01-0.102D+00-0.208D+00 0.161D+00 0.109D+01
Coeff: 0.786D-05-0.156D-03 0.102D-02-0.411D-02-0.684D-02 0.243D-01
Coeff: 0.407D-01-0.102D+00-0.208D+00 0.161D+00 0.109D+01
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=6.38D-06 MaxDP=2.34D-04 DE=-1.19D-05 OVMax= 1.23D-03
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 12 Pass 1 IDiag 1:
E= -2714.35498335762 Delta-E= -0.000002481989 Rises=F Damp=F
DIIS: error= 2.55D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -2714.35498335762 IErMin= 1 ErrMin= 2.55D-04
ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 1.86D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=6.38D-06 MaxDP=2.34D-04 DE=-2.48D-06 OVMax= 6.68D-04
Cycle 13 Pass 1 IDiag 1:
RMSU= 1.95D-04 CP: 1.00D+00
E= -2714.35499985902 Delta-E= -0.000016501395 Rises=F Damp=F
DIIS: error= 1.25D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -2714.35499985902 IErMin= 2 ErrMin= 1.25D-05
ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.86D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.353D-01 0.104D+01
Coeff: -0.353D-01 0.104D+01
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=1.06D-05 MaxDP=4.21D-04 DE=-1.65D-05 OVMax= 2.99D-04
Cycle 14 Pass 1 IDiag 1:
RMSU= 3.31D-06 CP: 1.00D+00 1.05D+00
E= -2714.35500019059 Delta-E= -0.000000331573 Rises=F Damp=F
DIIS: error= 1.48D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -2714.35500019059 IErMin= 2 ErrMin= 1.25D-05
ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-08 BMatP= 1.09D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.159D-01 0.380D+00 0.636D+00
Coeff: -0.159D-01 0.380D+00 0.636D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=7.70D-07 MaxDP=4.34D-05 DE=-3.32D-07 OVMax= 1.29D-04
Cycle 15 Pass 1 IDiag 1:
RMSU= 6.46D-07 CP: 1.00D+00 1.05D+00 1.10D+00
E= -2714.35500030655 Delta-E= -0.000000115960 Rises=F Damp=F
DIIS: error= 6.00D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -2714.35500030655 IErMin= 4 ErrMin= 6.00D-06
ErrMax= 6.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 5.20D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.183D-01-0.521D+00-0.142D+00 0.164D+01
Coeff: 0.183D-01-0.521D+00-0.142D+00 0.164D+01
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=1.54D-06 MaxDP=5.60D-05 DE=-1.16D-07 OVMax= 2.88D-04
Cycle 16 Pass 1 IDiag 1:
RMSU= 8.08D-07 CP: 1.00D+00 1.05D+00 1.37D+00 2.43D+00
E= -2714.35500046021 Delta-E= -0.000000153662 Rises=F Damp=F
DIIS: error= 2.91D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -2714.35500046021 IErMin= 5 ErrMin= 2.91D-06
ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-09 BMatP= 1.80D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.732D-02-0.185D+00-0.245D+00 0.206D+00 0.122D+01
Coeff: 0.732D-02-0.185D+00-0.245D+00 0.206D+00 0.122D+01
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=8.98D-07 MaxDP=3.85D-05 DE=-1.54D-07 OVMax= 1.83D-04
Cycle 17 Pass 1 IDiag 1:
RMSU= 3.69D-07 CP: 1.00D+00 1.05D+00 1.46D+00 3.00D+00 1.63D+00
E= -2714.35500049813 Delta-E= -0.000000037917 Rises=F Damp=F
DIIS: error= 1.78D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -2714.35500049813 IErMin= 6 ErrMin= 1.78D-06
ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 4.28D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.161D-02 0.550D-01-0.686D-01-0.309D+00 0.495D+00 0.829D+00
Coeff: -0.161D-02 0.550D-01-0.686D-01-0.309D+00 0.495D+00 0.829D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=3.15D-07 MaxDP=1.19D-05 DE=-3.79D-08 OVMax= 5.45D-05
Cycle 18 Pass 1 IDiag 1:
RMSU= 1.53D-07 CP: 1.00D+00 1.05D+00 1.46D+00 3.00D+00 1.88D+00
CP: 1.47D+00
E= -2714.35500050204 Delta-E= -0.000000003914 Rises=F Damp=F
DIIS: error= 4.64D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -2714.35500050204 IErMin= 7 ErrMin= 4.64D-07
ErrMax= 4.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.08D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.105D-02 0.287D-01 0.834D-02-0.665D-01-0.332D-01 0.934D-01
Coeff-Com: 0.970D+00
Coeff: -0.105D-02 0.287D-01 0.834D-02-0.665D-01-0.332D-01 0.934D-01
Coeff: 0.970D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=7.51D-08 MaxDP=3.27D-06 DE=-3.91D-09 OVMax= 1.14D-05
Cycle 19 Pass 1 IDiag 1:
RMSU= 4.38D-08 CP: 1.00D+00 1.05D+00 1.46D+00 3.00D+00 1.91D+00
CP: 1.58D+00 1.19D+00
E= -2714.35500050250 Delta-E= -0.000000000460 Rises=F Damp=F
DIIS: error= 2.50D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -2714.35500050250 IErMin= 8 ErrMin= 2.50D-07
ErrMax= 2.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-11 BMatP= 1.11D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.428D-03-0.159D-01 0.238D-01 0.113D+00-0.187D+00-0.335D+00
Coeff-Com: 0.163D+00 0.124D+01
Coeff: 0.428D-03-0.159D-01 0.238D-01 0.113D+00-0.187D+00-0.335D+00
Coeff: 0.163D+00 0.124D+01
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=5.57D-08 MaxDP=3.33D-06 DE=-4.60D-10 OVMax= 1.09D-05
Cycle 20 Pass 1 IDiag 1:
RMSU= 2.93D-08 CP: 1.00D+00 1.05D+00 1.46D+00 3.00D+00 1.93D+00
CP: 1.65D+00 1.30D+00 1.78D+00
E= -2714.35500050256 Delta-E= -0.000000000058 Rises=F Damp=F
DIIS: error= 8.59D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -2714.35500050256 IErMin= 9 ErrMin= 8.59D-08
ErrMax= 8.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 3.57D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.234D-03-0.745D-02 0.470D-02 0.382D-01-0.407D-01-0.103D+00
Coeff-Com: -0.903D-01 0.321D+00 0.878D+00
Coeff: 0.234D-03-0.745D-02 0.470D-02 0.382D-01-0.407D-01-0.103D+00
Coeff: -0.903D-01 0.321D+00 0.878D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=1.45D-08 MaxDP=6.25D-07 DE=-5.82D-11 OVMax= 2.17D-06
Cycle 21 Pass 1 IDiag 1:
RMSU= 8.70D-09 CP: 1.00D+00 1.05D+00 1.46D+00 3.00D+00 1.93D+00
CP: 1.65D+00 1.33D+00 1.98D+00 1.15D+00
E= -2714.35500050257 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 3.71D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -2714.35500050257 IErMin=10 ErrMin= 3.71D-08
ErrMax= 3.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-13 BMatP= 4.10D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.512D-04 0.200D-02-0.372D-02-0.157D-01 0.278D-01 0.420D-01
Coeff-Com: -0.369D-01-0.160D+00 0.544D-01 0.109D+01
Coeff: -0.512D-04 0.200D-02-0.372D-02-0.157D-01 0.278D-01 0.420D-01
Coeff: -0.369D-01-0.160D+00 0.544D-01 0.109D+01
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=7.97D-09 MaxDP=3.78D-07 DE=-6.37D-12 OVMax= 1.27D-06
SCF Done: E(RHF) = -2714.35500050 A.U. after 21 cycles
NFock= 21 Conv=0.80D-08 -V/T= 2.0019
KE= 2.709264172498D+03 PE=-1.253883240225D+04 EE= 4.062023211097D+03
Leave Link 502 at Thu Jan 26 12:28:27 2017, MaxMem= 536870912 cpu: 1064.5
(Enter /home/andersx/opt/g09/l801.exe)
Range of M.O.s used for correlation: 1 496
NBasis= 496 NAE= 122 NBE= 122 NFC= 0 NFV= 0
NROrb= 496 NOA= 122 NOB= 122 NVA= 374 NVB= 374
**** Warning!!: The largest alpha MO coefficient is 0.12336241D+02
Leave Link 801 at Thu Jan 26 12:28:28 2017, MaxMem= 536870912 cpu: 0.1
(Enter /home/andersx/opt/g09/l1002.exe)
Minotr: Closed shell wavefunction.
Direct CPHF calculation.
Differentiating once with respect to magnetic field using GIAOs.
Electric field/nuclear overlap derivatives assumed to be zero.
Using symmetry in CPHF.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
MDV= 536870084 using IRadAn= 2.
Solving linear equations simultaneously, MaxMat= 0.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 41
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 24753 NPrTT= 97483 LenC2= 24754 LenP2D= 97483.
LDataN: DoStor=T MaxTD1= 5 Len= 102
FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0.
There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3.
3 vectors produced by pass 0 Test12= 1.52D-12 3.33D-08 XBig12= 1.77D+02 2.88D+00.
AX will form 3 AO Fock derivatives at one time.
3 vectors produced by pass 1 Test12= 1.52D-12 3.33D-08 XBig12= 2.29D+00 3.91D-01.
3 vectors produced by pass 2 Test12= 1.52D-12 3.33D-08 XBig12= 7.33D-02 8.91D-02.
3 vectors produced by pass 3 Test12= 1.52D-12 3.33D-08 XBig12= 2.63D-03 2.04D-02.
3 vectors produced by pass 4 Test12= 1.52D-12 3.33D-08 XBig12= 7.56D-05 2.91D-03.
3 vectors produced by pass 5 Test12= 1.52D-12 3.33D-08 XBig12= 2.03D-06 3.10D-04.
3 vectors produced by pass 6 Test12= 1.52D-12 3.33D-08 XBig12= 4.01D-08 5.39D-05.
3 vectors produced by pass 7 Test12= 1.52D-12 3.33D-08 XBig12= 1.05D-09 7.99D-06.
3 vectors produced by pass 8 Test12= 1.52D-12 3.33D-08 XBig12= 1.94D-11 8.10D-07.
3 vectors produced by pass 9 Test12= 1.52D-12 3.33D-08 XBig12= 3.83D-13 1.27D-07.
InvSVY: IOpt=1 It= 1 EMax= 1.78D-15
Solved reduced A of dimension 30 with 3 vectors.
Calculating GIAO nuclear magnetic shielding tensors.
SCF GIAO Magnetic shielding tensor (ppm):
1 C Isotropic = 104.6067 Anisotropy = 77.7731
XX= 106.3468 YX= -46.9752 ZX= 0.0000
XY= -57.2212 YY= 51.0178 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 156.4554
Eigenvalues: 19.6946 137.6700 156.4554
2 C Isotropic = 28.9887 Anisotropy = 155.8310
XX= -55.7238 YX= -41.3657 ZX= 0.0000
XY= -51.9370 YY= 9.8138 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 132.8760
Eigenvalues: -79.9650 34.0550 132.8760
3 H Isotropic = 24.7499 Anisotropy = 11.3539
XX= 32.0537 YX= -1.9846 ZX= 0.0000
XY= -1.8305 YY= 18.6160 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 23.5802
Eigenvalues: 18.3504 23.5802 32.3192
4 O Isotropic = 122.7979 Anisotropy = 433.9183
XX= 5.9495 YX= -15.8750 ZX= 0.0000
XY= -3.7388 YY= -49.6327 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 412.0767
Eigenvalues: -51.3123 7.6291 412.0767
5 H Isotropic = 29.1024 Anisotropy = 7.0617
XX= 30.9627 YX= -3.4488 ZX= 0.0000
XY= -3.6913 YY= 29.3342 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 27.0103
Eigenvalues: 26.4867 27.0103 33.8102
6 H Isotropic = 28.4808 Anisotropy = 6.3482
XX= 31.7061 YX= -0.2193 ZX= 0.0000
XY= -4.3707 YY= 27.4816 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 26.2547
Eigenvalues: 26.2547 26.4748 32.7129
7 C Isotropic = 7.6109 Anisotropy = 194.0059
XX= -12.0943 YX= -26.1535 ZX= 0.0000
XY= -37.1391 YY= -102.0211 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 136.9481
Eigenvalues: -112.0413 -2.0741 136.9481
8 C Isotropic = 82.8146 Anisotropy = 153.2590
XX= 62.6230 YX= -25.5465 ZX= 0.0000
XY= -25.4054 YY= 0.8335 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 184.9872
Eigenvalues: -8.3156 71.7721 184.9872
9 H Isotropic = 24.2351 Anisotropy = 9.9670
XX= 30.8259 YX= -0.7009 ZX= 0.0000
XY= -0.6821 YY= 21.9967 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 19.8825
Eigenvalues: 19.8825 21.9429 30.8797
10 H Isotropic = 23.8359 Anisotropy = 12.3657
XX= 32.0393 YX= 0.9281 ZX= 0.0000
XY= 0.5442 YY= 18.6835 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 20.7850
Eigenvalues: 18.6430 20.7850 32.0797
11 C Isotropic = 24.4537 Anisotropy = 208.6746
XX= 3.3934 YX= -5.8630 ZX= 0.0000
XY= -14.5811 YY= -93.6024 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 163.5701
Eigenvalues: -94.6680 4.4590 163.5701
12 C Isotropic = 113.6559 Anisotropy = 89.5416
XX= 119.4973 YX= -31.8712 ZX= 0.0000
XY= -23.5913 YY= 48.1201 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 173.3503
Eigenvalues: 38.6125 129.0049 173.3503
13 C Isotropic = 80.5037 Anisotropy = 122.9711
XX= 102.3152 YX= -6.0752 ZX= 0.0000
XY= -12.7525 YY= -23.2884 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 162.4844
Eigenvalues: -23.9901 103.0168 162.4844
14 C Isotropic = 50.0581 Anisotropy = 85.2679
XX= 60.4063 YX= -21.1848 ZX= 0.0000
XY= -36.9831 YY= -17.1354 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 106.9033
Eigenvalues: -26.8316 70.1025 106.9033
15 C Isotropic = 49.6322 Anisotropy = 127.1614
XX= 49.0400 YX= -46.8847 ZX= 0.0000
XY= -41.9951 YY= -34.5499 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 134.4065
Eigenvalues: -53.7609 68.2510 134.4065
16 C Isotropic = 81.1183 Anisotropy = 141.6005
XX= 64.8913 YX= -29.8760 ZX= 0.0000
XY= -35.5268 YY= 2.9449 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 175.5186
Eigenvalues: -11.1232 78.9594 175.5186
17 H Isotropic = 24.6700 Anisotropy = 12.7152
XX= 32.6291 YX= -2.2462 ZX= 0.0000
XY= -2.3695 YY= 22.8596 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 18.5214
Eigenvalues: 18.5214 22.3419 33.1469
18 H Isotropic = 22.7376 Anisotropy = 20.3942
XX= 36.2750 YX= -1.1910 ZX= 0.0000
XY= -0.9488 YY= 16.8521 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 15.0856
Eigenvalues: 15.0856 16.7933 36.3337
19 C Isotropic = 38.5064 Anisotropy = 208.2062
XX= 6.6127 YX= -27.3644 ZX= 0.0000
XY= -43.5886 YY= -68.4040 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 177.3105
Eigenvalues: -82.5237 20.7324 177.3105
20 C Isotropic = 96.9121 Anisotropy = 95.4864
XX= 105.2540 YX= -39.5974 ZX= 0.0000
XY= -39.4373 YY= 24.9126 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 160.5697
Eigenvalues: 8.7334 121.4331 160.5697
21 C Isotropic = 60.1811 Anisotropy = 118.8729
XX= 67.5977 YX= -31.4638 ZX= 0.0000
XY= -28.0323 YY= -26.4841 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 139.4297
Eigenvalues: -35.1010 76.2146 139.4297
22 C Isotropic = 77.7252 Anisotropy = 87.0901
XX= 93.0691 YX= -38.9399 ZX= 0.0000
XY= -32.5092 YY= 4.3212 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 135.7852
Eigenvalues: -8.2723 105.6626 135.7852
23 C Isotropic = 41.0640 Anisotropy = 85.9945
XX= 58.6521 YX= -46.6267 ZX= 0.0000
XY= -49.3579 YY= -33.8538 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 98.3937
Eigenvalues: -54.2537 79.0520 98.3937
24 C Isotropic = 88.0331 Anisotropy = 113.4279
XX= 95.2796 YX= -22.8338 ZX= 0.0000
XY= -33.1895 YY= 5.1679 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 163.6517
Eigenvalues: -2.8298 103.2774 163.6517
25 H Isotropic = 25.5512 Anisotropy = 13.8774
XX= 34.7051 YX= 0.9907 ZX= 0.0000
XY= 1.1568 YY= 22.9994 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 18.9490
Eigenvalues: 18.9490 22.9018 34.8028
26 C Isotropic = 35.7786 Anisotropy = 101.4949
XX= 53.6944 YX= -59.0792 ZX= 0.0000
XY= -72.4566 YY= -49.8004 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 103.4419
Eigenvalues: -81.7382 85.6322 103.4419
27 C Isotropic = 100.3374 Anisotropy = 110.5500
XX= 104.1295 YX= -32.1865 ZX= 0.0000
XY= -53.9497 YY= 22.8452 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 174.0374
Eigenvalues: 4.2704 122.7043 174.0374
28 H Isotropic = 27.6654 Anisotropy = 6.6651
XX= 31.0234 YX= -2.6469 ZX= 0.0000
XY= -2.1287 YY= 26.8560 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 25.1169
Eigenvalues: 25.1169 25.7706 32.1088
29 H Isotropic = 27.3380 Anisotropy = 7.7140
XX= 31.9331 YX= -0.4812 ZX= 0.0000
XY= -3.5179 YY= 25.1792 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 24.9017
Eigenvalues: 24.6316 24.9017 32.4807
30 F Isotropic = 353.1945 Anisotropy = 130.5347
XX= 275.1424 YX= 3.6699 ZX= 0.0000
XY= 8.0960 YY= 344.2235 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 440.2177
Eigenvalues: 274.6450 344.7209 440.2177
31 F Isotropic = 352.6623 Anisotropy = 160.7504
XX= 288.0555 YX= -3.1179 ZX= 0.0000
XY= -7.0854 YY= 310.1022 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 459.8293
Eigenvalues: 286.9322 311.2255 459.8293
32 Cl Isotropic = 866.5910 Anisotropy = 175.6522
XX= 761.3768 YX= -0.7766 ZX= 0.0000
XY= -26.7501 YY= 982.8404 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 855.5557
Eigenvalues: 760.5248 855.5557 983.6925
33 Cl Isotropic = 851.3397 Anisotropy = 210.7169
XX= 689.8719 YX= 4.4725 ZX= 0.0000
XY= -37.0432 YY= 990.9393 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 873.2080
Eigenvalues: 688.9936 873.2080 991.8177
34 C Isotropic = 90.0592 Anisotropy = 351.6292
XX= -12.1898 YX= 34.5146 ZX= 0.0000
XY= 26.4123 YY= 321.7222 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= -39.3547
Eigenvalues: -39.3547 -14.9463 324.4787
35 N Isotropic = -68.2571 Anisotropy = 342.2961
XX= -151.3056 YX= 14.6015 ZX= 0.0000
XY= 30.5371 YY= 158.3038 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= -211.7694
Eigenvalues: -211.7694 -152.9421 159.9403
36 Cl Isotropic = 855.9638 Anisotropy = 168.9568
XX= 706.4797 YX= -0.7935 ZX= 0.0000
XY= -11.3088 YY= 968.4619 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 892.9497
Eigenvalues: 706.3400 892.9497 968.6016
37 F Isotropic = 368.6005 Anisotropy = 112.9955
XX= 335.7064 YX= 6.3965 ZX= 0.0000
XY= 1.5716 YY= 326.1643 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 443.9308
Eigenvalues: 324.7196 337.1511 443.9308
38 C Isotropic = 89.9488 Anisotropy = 351.3165
XX= -10.6419 YX= -54.9620 ZX= 0.0000
XY= -39.9765 YY= 317.4295 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= -36.9411
Eigenvalues: -36.9411 -17.3723 324.1599
39 N Isotropic = -74.1789 Anisotropy = 355.6553
XX= -177.4947 YX= -9.6941 ZX= 0.0000
XY= -43.7784 YY= 160.8248 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= -205.8668
Eigenvalues: -205.8668 -179.5945 162.9246
40 C Isotropic = 89.7357 Anisotropy = 342.5961
XX= -18.5870 YX= 7.0769 ZX= 0.0000
XY= 11.2942 YY= 317.8826 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= -30.0884
Eigenvalues: -30.0884 -18.8376 318.1331
41 N Isotropic = -46.8815 Anisotropy = 360.4072
XX= -133.0194 YX= 11.8981 ZX= 0.0000
XY= 9.2298 YY= 193.0481 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= -200.6733
Eigenvalues: -200.6733 -133.3612 193.3900
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
Leave Link 1002 at Thu Jan 26 12:41:54 2017, MaxMem= 536870912 cpu: 1194.1
(Enter /home/andersx/opt/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
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") (A") (A')
(A') (A") (A') (A') (A") (A') (A") (A') (A") (A')
(A') (A") (A') (A") (A') (A") (A") (A") (A") (A')
(A") (A")
Virtual (A") (A") (A") (A") (A") (A') (A') (A') (A') (A")
(A') (A') (A') (A") (A') (A") (A') (A') (A') (A')
(A') (A") (A') (A') (A') (A') (A') (A') (A") (A')
(A') (A") (A') (A') (A') (A") (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A') (A') (A') (A")
(A") (A") (A') (A') (A') (A') (A") (A') (A') (A")
(A') (A') (A") (A") (A') (A") (A') (A") (A') (A')
(A") (A') (A') (A") (A') (A') (A') (A") (A") (A")
(A') (A') (A") (A') (A') (A') (A") (A') (A') (A")
(A') (A') (A") (A') (A') (A') (A') (A") (A') (A')
(A') (A') (A') (A') (A") (A') (A") (A') (A') (A')
(A") (A') (A') (A") (A") (A') (A") (A') (A') (A")
(A') (A') (A") (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A') (A") (A') (A") (A') (A') (A')
(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A") (A") (A') (A") (A')
(A") (A') (A") (A") (A') (A") (A') (A') (A") (A')
(A") (A') (A') (A") (A") (A') (A") (A') (A') (A')
(A") (A") (A') (A") (A') (A') (A') (A') (A") (A')
(A') (A') (A") (A") (A") (A") (A') (A") (A') (A")
(A') (A') (A") (A') (A") (A') (A') (A') (A") (A')
(A") (A') (A') (A') (A') (A") (A') (A') (A") (A')
(A") (A') (A') (A') (A') (A') (A') (A") (A') (A')
(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
(A') (A') (A') (A') (A") (A') (A') (A") (A') (A')
(A') (A") (A') (A') (A") (A") (A') (A') (A") (A')
(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
(A') (A') (A") (A") (A') (A') (A") (A") (A') (A')
(A") (A') (A') (A") (A') (A") (A") (A") (A') (A")
(A") (A") (A') (A') (A") (A") (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A") (A') (A') (A') (A') (A') (A')
(A") (A") (A') (A") (A') (A') (A") (A") (A') (A")
(A') (A') (A') (A') (A') (A') (A") (A") (A') (A')
(A") (A") (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -104.77446-104.77379-104.76922 -26.27530 -26.26298
Alpha occ. eigenvalues -- -26.25679 -20.29721 -15.52648 -15.52480 -15.47699
Alpha occ. eigenvalues -- -11.32831 -11.31031 -11.30715 -11.30512 -11.29379
Alpha occ. eigenvalues -- -11.29361 -11.26132 -11.25376 -11.25056 -11.23811
Alpha occ. eigenvalues -- -11.23784 -11.23050 -11.21735 -11.21365 -11.21108
Alpha occ. eigenvalues -- -11.20096 -11.19022 -11.16549 -11.14133 -11.13553
Alpha occ. eigenvalues -- -11.06575 -10.53865 -10.53815 -10.53387 -8.01369
Alpha occ. eigenvalues -- -8.01311 -8.00999 -8.00989 -8.00958 -8.00925
Alpha occ. eigenvalues -- -8.00883 -8.00523 -8.00504 -1.58182 -1.56390
Alpha occ. eigenvalues -- -1.55863 -1.19226 -1.17278 -1.15614 -1.14931
Alpha occ. eigenvalues -- -1.13140 -1.12845 -1.11683 -1.07183 -1.06271
Alpha occ. eigenvalues -- -1.05925 -1.01010 -0.99217 -0.98933 -0.95407
Alpha occ. eigenvalues -- -0.93422 -0.88509 -0.84944 -0.83426 -0.80830
Alpha occ. eigenvalues -- -0.78812 -0.77388 -0.76542 -0.74360 -0.71300
Alpha occ. eigenvalues -- -0.71066 -0.69823 -0.68451 -0.67438 -0.66794
Alpha occ. eigenvalues -- -0.66124 -0.65349 -0.65296 -0.63806 -0.63013
Alpha occ. eigenvalues -- -0.61862 -0.60579 -0.59634 -0.57690 -0.57397
Alpha occ. eigenvalues -- -0.55887 -0.54920 -0.54619 -0.54321 -0.53333
Alpha occ. eigenvalues -- -0.52125 -0.51592 -0.51459 -0.51087 -0.50639
Alpha occ. eigenvalues -- -0.49525 -0.48472 -0.48365 -0.47168 -0.47066
Alpha occ. eigenvalues -- -0.46541 -0.46128 -0.45939 -0.43885 -0.42960
Alpha occ. eigenvalues -- -0.42417 -0.41461 -0.40922 -0.39257 -0.38432
Alpha occ. eigenvalues -- -0.37960 -0.37861 -0.37604 -0.36672 -0.36625
Alpha occ. eigenvalues -- -0.34829 -0.32777 -0.29909 -0.25899 -0.22655
Alpha occ. eigenvalues -- -0.20557 -0.12764
Alpha virt. eigenvalues -- 0.03843 0.10502 0.14808 0.18280 0.21832
Alpha virt. eigenvalues -- 0.22350 0.22966 0.23471 0.23802 0.25022
Alpha virt. eigenvalues -- 0.26523 0.27131 0.28141 0.28161 0.29375
Alpha virt. eigenvalues -- 0.30004 0.30625 0.31211 0.31944 0.33411
Alpha virt. eigenvalues -- 0.34070 0.35345 0.36178 0.37336 0.37384
Alpha virt. eigenvalues -- 0.37684 0.38694 0.38813 0.38815 0.40873
Alpha virt. eigenvalues -- 0.41676 0.42306 0.42922 0.43661 0.44724
Alpha virt. eigenvalues -- 0.45748 0.46112 0.47957 0.48572 0.49220
Alpha virt. eigenvalues -- 0.51712 0.53171 0.53778 0.54738 0.55544
Alpha virt. eigenvalues -- 0.56162 0.56292 0.56980 0.58003 0.59580
Alpha virt. eigenvalues -- 0.59947 0.60280 0.61626 0.62710 0.63890
Alpha virt. eigenvalues -- 0.64626 0.65813 0.67182 0.67439 0.67960
Alpha virt. eigenvalues -- 0.69181 0.70066 0.70115 0.71086 0.71737
Alpha virt. eigenvalues -- 0.72726 0.73105 0.73156 0.74619 0.75109
Alpha virt. eigenvalues -- 0.75378 0.76101 0.76660 0.76974 0.77839
Alpha virt. eigenvalues -- 0.78816 0.79477 0.80747 0.80852 0.81351
Alpha virt. eigenvalues -- 0.81870 0.82932 0.83976 0.84529 0.85229
Alpha virt. eigenvalues -- 0.85500 0.87032 0.87152 0.87338 0.88143
Alpha virt. eigenvalues -- 0.88322 0.88687 0.89398 0.90141 0.90535
Alpha virt. eigenvalues -- 0.91283 0.91403 0.91774 0.92373 0.92775
Alpha virt. eigenvalues -- 0.92967 0.93999 0.94765 0.95076 0.95286
Alpha virt. eigenvalues -- 0.96414 0.96962 0.97034 0.97095 0.97516
Alpha virt. eigenvalues -- 0.98364 0.98537 0.99130 1.00278 1.01269
Alpha virt. eigenvalues -- 1.01666 1.01863 1.02072 1.03719 1.04509
Alpha virt. eigenvalues -- 1.04960 1.05138 1.05857 1.06062 1.06623
Alpha virt. eigenvalues -- 1.06779 1.06864 1.07571 1.08690 1.09336
Alpha virt. eigenvalues -- 1.09649 1.10103 1.10218 1.11099 1.11706
Alpha virt. eigenvalues -- 1.12819 1.13035 1.14063 1.14184 1.14739
Alpha virt. eigenvalues -- 1.15897 1.17067 1.18246 1.19747 1.19794
Alpha virt. eigenvalues -- 1.20259 1.20479 1.20737 1.21753 1.22493
Alpha virt. eigenvalues -- 1.22601 1.23706 1.25332 1.26127 1.26479
Alpha virt. eigenvalues -- 1.26813 1.29275 1.29533 1.30395 1.30743
Alpha virt. eigenvalues -- 1.34062 1.34699 1.36022 1.38886 1.40706
Alpha virt. eigenvalues -- 1.41072 1.42205 1.43086 1.45363 1.46147
Alpha virt. eigenvalues -- 1.46271 1.46805 1.48666 1.49836 1.50077
Alpha virt. eigenvalues -- 1.50455 1.51296 1.51463 1.52454 1.52557
Alpha virt. eigenvalues -- 1.54022 1.54230 1.54381 1.54514 1.54683
Alpha virt. eigenvalues -- 1.55392 1.55413 1.56684 1.57442 1.57532
Alpha virt. eigenvalues -- 1.58986 1.59078 1.59570 1.59829 1.60563
Alpha virt. eigenvalues -- 1.61248 1.61649 1.63620 1.63940 1.68023
Alpha virt. eigenvalues -- 1.68087 1.68918 1.69170 1.69776 1.70596
Alpha virt. eigenvalues -- 1.71976 1.73748 1.75931 1.75995 1.76585
Alpha virt. eigenvalues -- 1.77482 1.80061 1.81226 1.82164 1.85028
Alpha virt. eigenvalues -- 1.90514 1.90520 1.92378 1.93723 1.93826
Alpha virt. eigenvalues -- 1.94243 1.95822 1.97351 1.97808 1.98223
Alpha virt. eigenvalues -- 1.99331 2.00227 2.01278 2.01590 2.02936
Alpha virt. eigenvalues -- 2.03570 2.04092 2.04770 2.05932 2.06722
Alpha virt. eigenvalues -- 2.06824 2.07375 2.07678 2.11344 2.11416
Alpha virt. eigenvalues -- 2.11611 2.12483 2.12833 2.13879 2.14873
Alpha virt. eigenvalues -- 2.15852 2.17223 2.17621 2.18867 2.19812
Alpha virt. eigenvalues -- 2.20242 2.20370 2.22011 2.23283 2.24623
Alpha virt. eigenvalues -- 2.25408 2.25714 2.27769 2.28708 2.28896
Alpha virt. eigenvalues -- 2.29707 2.31959 2.32561 2.33086 2.33679
Alpha virt. eigenvalues -- 2.34568 2.37029 2.37326 2.39929 2.41801
Alpha virt. eigenvalues -- 2.42203 2.42395 2.44058 2.44444 2.44484
Alpha virt. eigenvalues -- 2.45404 2.45774 2.47510 2.47847 2.49942
Alpha virt. eigenvalues -- 2.52606 2.53298 2.54160 2.54828 2.57233
Alpha virt. eigenvalues -- 2.58676 2.58922 2.59910 2.60939 2.61756
Alpha virt. eigenvalues -- 2.63135 2.63289 2.63980 2.65015 2.66427
Alpha virt. eigenvalues -- 2.67115 2.67421 2.69940 2.70679 2.71702
Alpha virt. eigenvalues -- 2.72856 2.73013 2.74412 2.76690 2.77792
Alpha virt. eigenvalues -- 2.77970 2.80412 2.81779 2.82767 2.83628
Alpha virt. eigenvalues -- 2.84127 2.87327 2.87408 2.92189 2.92484
Alpha virt. eigenvalues -- 2.93206 2.94341 2.98337 3.04750 3.06678
Alpha virt. eigenvalues -- 3.07613 3.08234 3.09377 3.11575 3.12376
Alpha virt. eigenvalues -- 3.14258 3.14766 3.15825 3.19448 3.20126
Alpha virt. eigenvalues -- 3.20563 3.22604 3.24649 3.30085 3.31082
Alpha virt. eigenvalues -- 3.32893 3.34979 3.38602 3.38709 3.39025
Alpha virt. eigenvalues -- 3.40128 3.41718 3.45347 3.46890 3.47015
Alpha virt. eigenvalues -- 3.48553 3.48705 3.49937 3.50929 3.51278
Alpha virt. eigenvalues -- 3.55147 3.59034 3.59783 3.60132 3.60905
Alpha virt. eigenvalues -- 3.70573 3.71649 3.73777 3.75097 3.75319
Alpha virt. eigenvalues -- 3.75464 3.75834 3.83323 3.89091 3.91802
Alpha virt. eigenvalues -- 3.98995 4.03267 4.04166 4.04910 4.08721
Alpha virt. eigenvalues -- 4.23800 4.30047 4.32983 4.33820
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.113355 0.614617 -0.002637 -0.095719 0.389992 0.380769
2 C 0.614617 4.407559 -0.006004 0.663045 -0.032262 -0.014854
3 H -0.002637 -0.006004 0.620661 0.003278 -0.001145 -0.000214
4 O -0.095719 0.663045 0.003278 8.154587 0.003630 0.005235
5 H 0.389992 -0.032262 -0.001145 0.003630 0.701287 -0.043514
6 H 0.380769 -0.014854 -0.000214 0.005235 -0.043514 0.650109
7 C -0.168515 0.134055 0.399418 -0.153926 -0.001361 0.015252
8 C 0.015046 -0.039465 -0.057701 0.016417 0.000866 -0.000783
9 H 0.001954 0.000864 0.004593 0.022598 -0.000175 -0.000045
10 H 0.000021 0.000233 0.003988 -0.000002 -0.000011 0.000000
11 C -0.000269 0.011873 -0.003362 0.001697 -0.000118 0.000005
12 C -0.000009 -0.000515 0.000915 -0.000060 0.000001 0.000000
13 C 0.000000 0.000005 -0.000043 0.000000 0.000000 0.000000
14 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000
15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
30 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
31 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
32 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
33 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
34 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
35 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
36 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
37 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 0.000000 -0.000001 -0.000017 0.000000 0.000000 0.000000
39 N 0.000000 0.000000 -0.000013 0.000000 0.000000 0.000000
40 C 0.000001 0.000075 0.000118 -0.000003 0.000000 0.000000
41 N 0.000000 0.000009 0.000001 0.000004 0.000000 0.000000
7 8 9 10 11 12
1 C -0.168515 0.015046 0.001954 0.000021 -0.000269 -0.000009
2 C 0.134055 -0.039465 0.000864 0.000233 0.011873 -0.000515
3 H 0.399418 -0.057701 0.004593 0.003988 -0.003362 0.000915
4 O -0.153926 0.016417 0.022598 -0.000002 0.001697 -0.000060
5 H -0.001361 0.000866 -0.000175 -0.000011 -0.000118 0.000001
6 H 0.015252 -0.000783 -0.000045 0.000000 0.000005 0.000000
7 C 5.467314 0.449278 -0.040280 -0.005796 -0.077699 0.007942
8 C 0.449278 5.056414 0.420535 -0.031538 0.374317 -0.061890
9 H -0.040280 0.420535 0.514341 0.003519 -0.028036 -0.016884
10 H -0.005796 -0.031538 0.003519 0.555857 0.412403 -0.020693
11 C -0.077699 0.374317 -0.028036 0.412403 4.773559 0.524550
12 C 0.007942 -0.061890 -0.016884 -0.020693 0.524550 5.240627
13 C -0.000470 0.006169 0.000560 -0.025127 -0.040584 0.379430
14 C 0.000006 0.000017 -0.000018 -0.000422 0.007195 -0.054748
15 C 0.000000 0.000001 0.000000 -0.000015 -0.000217 0.005263
16 C 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000142
17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000013
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001
19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
30 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
31 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
32 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
33 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
34 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
35 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
36 Cl 0.000000 0.000000 0.000000 0.000044 -0.000046 0.000895
37 F 0.000000 -0.000002 0.000004 -0.000007 0.000429 0.003957
38 C -0.000092 0.000173 0.000003 0.017333 -0.032360 -0.020880
39 N -0.000010 0.000024 0.000000 0.006188 -0.006102 -0.000794
40 C -0.000675 -0.026451 0.011705 0.011631 -0.041992 0.295534
41 N -0.000103 -0.005083 0.004018 0.000075 0.000648 -0.034797
13 14 15 16 17 18
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000
3 H -0.000043 -0.000001 0.000000 0.000000 0.000000 0.000000
4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 C -0.000470 0.000006 0.000000 0.000000 0.000000 0.000000
8 C 0.006169 0.000017 0.000001 0.000000 0.000000 0.000000
9 H 0.000560 -0.000018 0.000000 0.000000 0.000000 0.000000
10 H -0.025127 -0.000422 -0.000015 0.000001 0.000000 0.000000
11 C -0.040584 0.007195 -0.000217 -0.000002 0.000000 0.000000
12 C 0.379430 -0.054748 0.005263 0.000142 0.000013 -0.000001
13 C 5.061499 0.545387 -0.061836 0.013317 0.001139 -0.000098
14 C 0.545387 4.657292 0.357733 -0.087406 -0.011132 0.001148
15 C -0.061836 0.357733 4.996705 0.582162 -0.017642 -0.010827
16 C 0.013317 -0.087406 0.582162 4.992664 0.421186 -0.033608
17 H 0.001139 -0.011132 -0.017642 0.421186 0.501822 0.002798
18 H -0.000098 0.001148 -0.010827 -0.033608 0.002798 0.506435
19 C -0.000513 0.008219 -0.067197 0.361793 -0.022246 0.408151
20 C 0.000003 -0.000309 0.004862 -0.062689 -0.018092 -0.015132
21 C 0.000000 -0.000001 -0.000396 0.005714 0.000327 -0.017618
22 C 0.000000 0.000000 0.000017 -0.000348 -0.000034 0.000567
23 C 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000022
24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002
25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
30 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
31 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000012
32 Cl 0.000000 0.000000 0.000000 -0.000032 0.000033 -0.000033
33 Cl 0.000000 0.000000 -0.000048 0.000211 -0.000032 0.025736
34 C -0.000003 -0.000054 -0.000745 -0.021800 0.016280 0.009714
35 N 0.000000 -0.000006 -0.000008 -0.003693 0.006293 0.000058
36 Cl 0.017972 -0.067074 0.267894 -0.068412 0.001912 0.026310
37 F -0.082251 0.323169 -0.057167 -0.000351 0.007783 -0.000019
38 C 0.260576 -0.022865 -0.025332 -0.001691 -0.000077 0.000088
39 N -0.016352 0.001471 -0.000544 -0.000053 0.000000 0.000009
40 C -0.056551 -0.029296 -0.000558 0.000071 0.000019 0.000000
41 N -0.000528 -0.000359 -0.000075 0.000006 0.000003 0.000000
19 20 21 22 23 24
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 C -0.000513 0.000003 0.000000 0.000000 0.000000 0.000000
14 C 0.008219 -0.000309 -0.000001 0.000000 0.000000 0.000000
15 C -0.067197 0.004862 -0.000396 0.000017 0.000000 0.000000
16 C 0.361793 -0.062689 0.005714 -0.000348 0.000001 0.000000
17 H -0.022246 -0.018092 0.000327 -0.000034 0.000000 0.000000
18 H 0.408151 -0.015132 -0.017618 0.000567 -0.000022 0.000002
19 C 4.719435 0.648145 -0.058460 0.007151 -0.000038 0.000005
20 C 0.648145 5.191157 0.311837 -0.033869 0.004895 -0.000384
21 C -0.058460 0.311837 4.878260 0.537347 -0.066270 0.008780
22 C 0.007151 -0.033869 0.537347 5.204978 0.330689 -0.091345
23 C -0.000038 0.004895 -0.066270 0.330689 4.531995 0.576884
24 C 0.000005 -0.000384 0.008780 -0.091345 0.576884 5.268488
25 H 0.000000 -0.000048 0.001253 -0.010446 -0.007417 0.396239
26 C 0.000000 0.000000 -0.000211 0.006341 -0.067041 0.285814
27 C 0.000000 0.000000 -0.000006 -0.000211 0.006464 -0.089937
28 H 0.000000 0.000000 -0.000001 -0.000030 0.001065 -0.008545
29 H 0.000000 0.000000 0.000000 0.000005 -0.000364 0.008365
30 F 0.000000 0.000000 0.000002 0.000225 0.003794 -0.062429
31 F 0.000002 0.000173 -0.005310 -0.051656 0.324049 -0.075653
32 Cl 0.000690 0.013967 -0.079991 0.264563 -0.047138 -0.018353
33 Cl -0.026048 -0.058195 0.274743 -0.053525 0.004928 -0.000816
34 C -0.056924 0.245203 0.004440 -0.046616 -0.000683 0.000110
35 N -0.003045 -0.032024 0.003461 -0.001871 -0.000043 0.000003
36 Cl -0.020193 -0.000885 0.000018 0.000000 0.000000 0.000000
37 F 0.000616 -0.000014 0.000000 0.000000 0.000000 0.000000
38 C 0.000112 0.000000 0.000000 0.000000 0.000000 0.000000
39 N 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000
40 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
41 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25 26 27 28 29 30
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
20 C -0.000048 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 0.001253 -0.000211 -0.000006 -0.000001 0.000000 0.000002
22 C -0.010446 0.006341 -0.000211 -0.000030 0.000005 0.000225
23 C -0.007417 -0.067041 0.006464 0.001065 -0.000364 0.003794
24 C 0.396239 0.285814 -0.089937 -0.008545 0.008365 -0.062429
25 H 0.512681 -0.014015 -0.005285 0.001383 0.000055 0.001593
26 C -0.014015 4.458379 0.710181 -0.014914 -0.020616 0.297786
27 C -0.005285 0.710181 4.755869 0.405471 0.404313 -0.052501
28 H 0.001383 -0.014914 0.405471 0.579393 -0.029920 0.002219
29 H 0.000055 -0.020616 0.404313 -0.029920 0.565355 -0.000063
30 F 0.001593 0.297786 -0.052501 0.002219 -0.000063 9.141795
31 F 0.001526 0.002822 0.000222 -0.000004 0.000002 -0.002719
32 Cl 0.018920 0.000189 -0.000144 -0.000054 0.000000 -0.000001
33 Cl -0.000017 -0.000003 0.000000 0.000000 0.000000 0.000000
34 C 0.000070 0.000001 0.000000 0.000000 0.000000 0.000000
35 N 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000
36 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
37 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
39 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
41 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
31 32 33 34 35 36
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000044
11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000046
12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000895
13 C 0.000000 0.000000 0.000000 -0.000003 0.000000 0.017972
14 C 0.000000 0.000000 0.000000 -0.000054 -0.000006 -0.067074
15 C 0.000000 0.000000 -0.000048 -0.000745 -0.000008 0.267894
16 C 0.000000 -0.000032 0.000211 -0.021800 -0.003693 -0.068412
17 H 0.000000 0.000033 -0.000032 0.016280 0.006293 0.001912
18 H 0.000012 -0.000033 0.025736 0.009714 0.000058 0.026310
19 C 0.000002 0.000690 -0.026048 -0.056924 -0.003045 -0.020193
20 C 0.000173 0.013967 -0.058195 0.245203 -0.032024 -0.000885
21 C -0.005310 -0.079991 0.274743 0.004440 0.003461 0.000018
22 C -0.051656 0.264563 -0.053525 -0.046616 -0.001871 0.000000
23 C 0.324049 -0.047138 0.004928 -0.000683 -0.000043 0.000000
24 C -0.075653 -0.018353 -0.000816 0.000110 0.000003 0.000000
25 H 0.001526 0.018920 -0.000017 0.000070 0.000006 0.000000
26 C 0.002822 0.000189 -0.000003 0.000001 0.000000 0.000000
27 C 0.000222 -0.000144 0.000000 0.000000 0.000000 0.000000
28 H -0.000004 -0.000054 0.000000 0.000000 0.000000 0.000000
29 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000
30 F -0.002719 -0.000001 0.000000 0.000000 0.000000 0.000000
31 F 9.136237 0.000729 -0.016559 -0.000019 0.000000 0.000000
32 Cl 0.000729 16.994671 0.001064 -0.032195 -0.019704 0.000000
33 Cl -0.016559 0.001064 16.941554 0.000876 -0.000011 -0.000147
34 C -0.000019 -0.032195 0.000876 4.932165 0.948107 -0.000055
35 N 0.000000 -0.019704 -0.000011 0.948107 6.204895 0.000000
36 Cl 0.000000 0.000000 -0.000147 -0.000055 0.000000 16.988285
37 F 0.000000 0.000000 0.000000 -0.000018 0.000003 0.000669
38 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.029964
39 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.021450
40 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000012
41 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
37 38 39 40 41
1 C 0.000000 0.000000 0.000000 0.000001 0.000000
2 C 0.000000 -0.000001 0.000000 0.000075 0.000009
3 H 0.000000 -0.000017 -0.000013 0.000118 0.000001
4 O 0.000000 0.000000 0.000000 -0.000003 0.000004
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 0.000000 -0.000092 -0.000010 -0.000675 -0.000103
8 C -0.000002 0.000173 0.000024 -0.026451 -0.005083
9 H 0.000004 0.000003 0.000000 0.011705 0.004018
10 H -0.000007 0.017333 0.006188 0.011631 0.000075
11 C 0.000429 -0.032360 -0.006102 -0.041992 0.000648
12 C 0.003957 -0.020880 -0.000794 0.295534 -0.034797
13 C -0.082251 0.260576 -0.016352 -0.056551 -0.000528
14 C 0.323169 -0.022865 0.001471 -0.029296 -0.000359
15 C -0.057167 -0.025332 -0.000544 -0.000558 -0.000075
16 C -0.000351 -0.001691 -0.000053 0.000071 0.000006
17 H 0.007783 -0.000077 0.000000 0.000019 0.000003
18 H -0.000019 0.000088 0.000009 0.000000 0.000000
19 C 0.000616 0.000112 0.000002 -0.000001 0.000000
20 C -0.000014 0.000000 0.000000 0.000000 0.000000
21 C 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 0.000000 0.000000 0.000000 0.000000 0.000000
25 H 0.000000 0.000000 0.000000 0.000000 0.000000
26 C 0.000000 0.000000 0.000000 0.000000 0.000000
27 C 0.000000 0.000000 0.000000 0.000000 0.000000
28 H 0.000000 0.000000 0.000000 0.000000 0.000000
29 H 0.000000 0.000000 0.000000 0.000000 0.000000
30 F 0.000000 0.000000 0.000000 0.000000 0.000000
31 F 0.000000 0.000000 0.000000 0.000000 0.000000
32 Cl 0.000000 0.000000 0.000000 0.000000 0.000000
33 Cl 0.000000 0.000000 0.000000 0.000000 0.000000
34 C -0.000018 0.000000 0.000000 0.000000 0.000000
35 N 0.000003 0.000000 0.000000 0.000000 0.000000
36 Cl 0.000669 -0.029964 -0.021450 0.000012 0.000000
37 F 9.132973 0.002058 -0.000001 -0.008364 -0.003459
38 C 0.002058 4.910167 0.943616 0.014775 0.000021
39 N -0.000001 0.943616 6.192132 -0.000007 0.000000
40 C -0.008364 0.014775 -0.000007 4.843900 0.958778
41 N -0.003459 0.000021 0.000000 0.958778 6.189904
Mulliken charges:
1
1 C -0.248606
2 C 0.260763
3 H 0.038164
4 O -0.620781
5 H -0.017188
6 H 0.008039
7 C -0.024339
8 C -0.116345
9 H 0.100746
10 H 0.072319
11 C 0.124116
12 C -0.247998
13 C -0.001702
14 C 0.372052
15 C 0.027969
16 C -0.097185
17 H 0.109646
18 H 0.096327
19 C 0.100344
20 C -0.198602
21 C 0.202080
22 C -0.061934
23 C 0.404253
24 C -0.197230
25 H 0.103502
26 C 0.355286
27 C -0.134436
28 H 0.063938
29 H 0.072867
30 F -0.329702
31 F -0.313853
32 Cl -0.097179
33 Cl -0.093714
34 C 0.002144
35 N -0.102421
36 Cl -0.095786
37 F -0.320009
38 C -0.015644
39 N -0.098117
40 C 0.027277
41 N -0.109063
Sum of Mulliken charges = -1.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.257755
2 C 0.260763
4 O -0.620781
7 C 0.013825
8 C -0.015599
11 C 0.196434
12 C -0.247998
13 C -0.001702
14 C 0.372052
15 C 0.027969
16 C 0.012461
19 C 0.196671
20 C -0.198602
21 C 0.202080
22 C -0.061934
23 C 0.404253
24 C -0.093728
26 C 0.355286
27 C 0.002368
30 F -0.329702
31 F -0.313853
32 Cl -0.097179
33 Cl -0.093714
34 C 0.002144
35 N -0.102421
36 Cl -0.095786
37 F -0.320009
38 C -0.015644
39 N -0.098117
40 C 0.027277
41 N -0.109063
Electronic spatial extent (au): <R**2>= 32993.0055
Charge= -1.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -33.4295 Y= -6.8425 Z= 0.0000 Tot= 34.1226
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -563.3450 YY= -248.4358 ZZ= -203.8091
XY= -65.2148 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -224.8150 YY= 90.0942 ZZ= 134.7209
XY= -65.2148 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -3750.1897 YYY= -97.0024 ZZZ= 0.0000 XYY= -193.1739
XXY= -302.4033 XXZ= 0.0000 XZZ= -59.6631 YZZ= -8.1882
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -78634.5903 YYYY= -3279.8487 ZZZZ= -212.3080 XXXY= -5928.3882
XXXZ= 0.0000 YYYX= -475.6960 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8984.5131 XXZZ= -7372.9156 YYZZ= -509.6280
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -47.6690
N-N= 3.053190018156D+03 E-N=-1.253883241471D+04 KE= 2.709264172498D+03
Symmetry A' KE= 2.522138408504D+03
Symmetry A" KE= 1.871257639938D+02
Calculating spin-rotation constants.
Leave Link 601 at Thu Jan 26 12:42:40 2017, MaxMem= 536870912 cpu: 73.5
(Enter /home/andersx/opt/g09/l607.exe)
******************************Gaussian NBO Version 3.1******************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
******************************Gaussian NBO Version 3.1******************************
/RESON / : Allow strongly delocalized NBO set
/NLMO / : Form Natural Localized Molecular Orbitals
/NMR / : Analyze NMR Sheilding Tensor
Analyzing the SCF density
Job title: Title
Storage needed: 743628 in NPA, 987251 in NBO, 742209 in NLMO ( 536862179 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 C 1 S Cor( 1S) 1.99917 -10.93988
2 C 1 S Val( 2S) 1.04168 -0.04095
3 C 1 S Ryd( 3S) 0.00086 0.86935
4 C 1 px Val( 2p) 1.15445 0.12573
5 C 1 px Ryd( 3p) 0.00411 1.05094
6 C 1 py Val( 2p) 1.12550 0.14210
7 C 1 py Ryd( 3p) 0.00554 1.06231
8 C 1 pz Val( 2p) 1.24658 0.03051
9 C 1 pz Ryd( 3p) 0.00877 0.89006
10 C 1 dxy Ryd( 3d) 0.00123 2.91642
11 C 1 dxz Ryd( 3d) 0.00074 2.38726
12 C 1 dyz Ryd( 3d) 0.00025 2.39658
13 C 1 dx2y2 Ryd( 3d) 0.00102 3.07068
14 C 1 dz2 Ryd( 3d) 0.00054 2.71835
15 C 2 S Cor( 1S) 1.99892 -11.00696
16 C 2 S Val( 2S) 0.78471 0.12518
17 C 2 S Ryd( 3S) 0.00211 0.81791
18 C 2 px Val( 2p) 1.01371 0.15086
19 C 2 px Ryd( 3p) 0.01009 1.18943
20 C 2 py Val( 2p) 0.86135 0.21158
21 C 2 py Ryd( 3p) 0.02197 1.08683
22 C 2 pz Val( 2p) 0.86703 0.14005
23 C 2 pz Ryd( 3p) 0.00253 0.92395
24 C 2 dxy Ryd( 3d) 0.00504 2.93529
25 C 2 dxz Ryd( 3d) 0.00035 2.31920
26 C 2 dyz Ryd( 3d) 0.00568 2.41766
27 C 2 dx2y2 Ryd( 3d) 0.00270 2.91863
28 C 2 dz2 Ryd( 3d) 0.00099 2.64437
29 H 3 S Val( 1S) 0.81212 0.23134
30 H 3 S Ryd( 2S) 0.00194 0.57039
31 H 3 px Ryd( 2p) 0.00002 2.33783
32 H 3 py Ryd( 2p) 0.00139 2.77068
33 H 3 pz Ryd( 2p) 0.00007 1.99491
34 O 4 S Cor( 1S) 1.99977 -20.04880
35 O 4 S Val( 2S) 1.68860 -0.86259
36 O 4 S Ryd( 3S) 0.00059 1.96949
37 O 4 px Val( 2p) 1.90227 -0.21109
38 O 4 px Ryd( 3p) 0.00238 1.70706
39 O 4 py Val( 2p) 1.58441 -0.17950
40 O 4 py Ryd( 3p) 0.00069 1.56877
41 O 4 pz Val( 2p) 1.70058 -0.15087
42 O 4 pz Ryd( 3p) 0.00252 1.55716
43 O 4 dxy Ryd( 3d) 0.00138 3.56551
44 O 4 dxz Ryd( 3d) 0.00007 3.24526
45 O 4 dyz Ryd( 3d) 0.00193 3.43735
46 O 4 dx2y2 Ryd( 3d) 0.00152 3.81176
47 O 4 dz2 Ryd( 3d) 0.00045 3.46572
48 H 5 S Val( 1S) 0.84412 0.26807
49 H 5 S Ryd( 2S) 0.00137 0.57046
50 H 5 px Ryd( 2p) 0.00006 2.25268
51 H 5 py Ryd( 2p) 0.00118 2.83886
52 H 5 pz Ryd( 2p) 0.00027 2.03375
53 H 6 S Val( 1S) 0.81787 0.30425
54 H 6 S Ryd( 2S) 0.00162 0.56268
55 H 6 px Ryd( 2p) 0.00110 2.83189
56 H 6 py Ryd( 2p) 0.00016 2.29385
57 H 6 pz Ryd( 2p) 0.00012 2.04593
58 C 7 S Cor( 1S) 1.99897 -11.02334
59 C 7 S Val( 2S) 0.98591 -0.05682
60 C 7 S Ryd( 3S) 0.00360 0.83698
61 C 7 px Val( 2p) 1.11205 0.05715
62 C 7 px Ryd( 3p) 0.00657 1.07463
63 C 7 py Val( 2p) 1.15724 0.06516
64 C 7 py Ryd( 3p) 0.00627 1.31357
65 C 7 pz Val( 2p) 0.75209 0.08302
66 C 7 pz Ryd( 3p) 0.00214 0.86584
67 C 7 dxy Ryd( 3d) 0.00139 2.84234
68 C 7 dxz Ryd( 3d) 0.00141 2.30867
69 C 7 dyz Ryd( 3d) 0.00037 2.29321
70 C 7 dx2y2 Ryd( 3d) 0.00150 2.96833
71 C 7 dz2 Ryd( 3d) 0.00072 2.60644
72 C 8 S Cor( 1S) 1.99895 -10.99108
73 C 8 S Val( 2S) 0.93568 -0.01903
74 C 8 S Ryd( 3S) 0.00261 0.78591
75 C 8 px Val( 2p) 1.05901 0.06898
76 C 8 px Ryd( 3p) 0.00822 1.11685
77 C 8 py Val( 2p) 1.22721 0.03348
78 C 8 py Ryd( 3p) 0.00578 1.32874
79 C 8 pz Val( 2p) 1.10993 0.01289
80 C 8 pz Ryd( 3p) 0.00420 0.86854
81 C 8 dxy Ryd( 3d) 0.00145 2.91535
82 C 8 dxz Ryd( 3d) 0.00035 2.33879
83 C 8 dyz Ryd( 3d) 0.00099 2.31793
84 C 8 dx2y2 Ryd( 3d) 0.00105 2.99631
85 C 8 dz2 Ryd( 3d) 0.00063 2.64347
86 H 9 S Val( 1S) 0.73933 0.31060
87 H 9 S Ryd( 2S) 0.00421 0.62717
88 H 9 px Ryd( 2p) 0.00008 2.39092
89 H 9 py Ryd( 2p) 0.00135 2.81089
90 H 9 pz Ryd( 2p) 0.00005 2.02699
91 H 10 S Val( 1S) 0.77482 0.22204
92 H 10 S Ryd( 2S) 0.00270 0.59514
93 H 10 px Ryd( 2p) 0.00004 2.32890
94 H 10 py Ryd( 2p) 0.00143 2.75118
95 H 10 pz Ryd( 2p) 0.00007 1.96714
96 C 11 S Cor( 1S) 1.99903 -11.06604
97 C 11 S Val( 2S) 0.93369 -0.05366
98 C 11 S Ryd( 3S) 0.00202 0.79328
99 C 11 px Val( 2p) 1.07710 0.03441
100 C 11 px Ryd( 3p) 0.00488 1.10633
101 C 11 py Val( 2p) 1.18444 0.00621
102 C 11 py Ryd( 3p) 0.00589 1.31903
103 C 11 pz Val( 2p) 0.77245 0.04165
104 C 11 pz Ryd( 3p) 0.00063 0.83509
105 C 11 dxy Ryd( 3d) 0.00130 2.83382
106 C 11 dxz Ryd( 3d) 0.00180 2.29832
107 C 11 dyz Ryd( 3d) 0.00043 2.24932
108 C 11 dx2y2 Ryd( 3d) 0.00135 2.96665
109 C 11 dz2 Ryd( 3d) 0.00074 2.57989
110 C 12 S Cor( 1S) 1.99880 -11.05392
111 C 12 S Val( 2S) 0.83385 0.01708
112 C 12 S Ryd( 3S) 0.00106 0.73291
113 C 12 px Val( 2p) 1.09383 -0.00139
114 C 12 px Ryd( 3p) 0.00363 1.30281
115 C 12 py Val( 2p) 1.09249 0.00444
116 C 12 py Ryd( 3p) 0.00704 1.40162
117 C 12 pz Val( 2p) 1.26022 -0.06240
118 C 12 pz Ryd( 3p) 0.00670 0.93679
119 C 12 dxy Ryd( 3d) 0.00120 2.84154
120 C 12 dxz Ryd( 3d) 0.00060 2.26937
121 C 12 dyz Ryd( 3d) 0.00035 2.26754
122 C 12 dx2y2 Ryd( 3d) 0.00154 2.92372
123 C 12 dz2 Ryd( 3d) 0.00072 2.58445
124 C 13 S Cor( 1S) 1.99879 -11.11188
125 C 13 S Val( 2S) 0.86336 -0.04187
126 C 13 S Ryd( 3S) 0.00112 0.71890
127 C 13 px Val( 2p) 1.14042 -0.05318
128 C 13 px Ryd( 3p) 0.00319 1.25479
129 C 13 py Val( 2p) 1.08346 -0.02861
130 C 13 py Ryd( 3p) 0.00835 1.32238
131 C 13 pz Val( 2p) 1.01953 -0.04433
132 C 13 pz Ryd( 3p) 0.00262 0.91167
133 C 13 dxy Ryd( 3d) 0.00100 2.78426
134 C 13 dxz Ryd( 3d) 0.00235 2.24098
135 C 13 dyz Ryd( 3d) 0.00033 2.21070
136 C 13 dx2y2 Ryd( 3d) 0.00170 2.89621
137 C 13 dz2 Ryd( 3d) 0.00081 2.54149
138 C 14 S Cor( 1S) 1.99834 -11.18289
139 C 14 S Val( 2S) 0.77750 -0.03784
140 C 14 S Ryd( 3S) 0.00156 0.77263
141 C 14 px Val( 2p) 1.05175 -0.00075
142 C 14 px Ryd( 3p) 0.00553 1.19439
143 C 14 py Val( 2p) 0.62187 0.08268
144 C 14 py Ryd( 3p) 0.01351 1.09751
145 C 14 pz Val( 2p) 1.07044 -0.07051
146 C 14 pz Ryd( 3p) 0.00334 0.81431
147 C 14 dxy Ryd( 3d) 0.00262 2.70716
148 C 14 dxz Ryd( 3d) 0.00107 2.22473
149 C 14 dyz Ryd( 3d) 0.00250 2.18339
150 C 14 dx2y2 Ryd( 3d) 0.00329 2.80320
151 C 14 dz2 Ryd( 3d) 0.00119 2.47244
152 C 15 S Cor( 1S) 1.99868 -11.16229
153 C 15 S Val( 2S) 0.90632 -0.15902
154 C 15 S Ryd( 3S) 0.00127 0.68940
155 C 15 px Val( 2p) 1.12994 -0.07905
156 C 15 px Ryd( 3p) 0.00742 1.04666
157 C 15 py Val( 2p) 0.93447 -0.09585
158 C 15 py Ryd( 3p) 0.00912 1.17560
159 C 15 pz Val( 2p) 1.00888 -0.08343
160 C 15 pz Ryd( 3p) 0.00150 0.82260
161 C 15 dxy Ryd( 3d) 0.00171 2.71446
162 C 15 dxz Ryd( 3d) 0.00180 2.20643
163 C 15 dyz Ryd( 3d) 0.00138 2.09851
164 C 15 dx2y2 Ryd( 3d) 0.00396 2.63323
165 C 15 dz2 Ryd( 3d) 0.00141 2.44752
166 C 16 S Cor( 1S) 1.99887 -11.07116
167 C 16 S Val( 2S) 0.92647 -0.08848
168 C 16 S Ryd( 3S) 0.00271 0.74200
169 C 16 px Val( 2p) 1.06398 -0.01008
170 C 16 px Ryd( 3p) 0.00664 1.05280
171 C 16 py Val( 2p) 1.21823 -0.04199
172 C 16 py Ryd( 3p) 0.00614 1.27833
173 C 16 pz Val( 2p) 1.05413 -0.04946
174 C 16 pz Ryd( 3p) 0.00382 0.80135
175 C 16 dxy Ryd( 3d) 0.00134 2.81535
176 C 16 dxz Ryd( 3d) 0.00082 2.26107
177 C 16 dyz Ryd( 3d) 0.00077 2.23594
178 C 16 dx2y2 Ryd( 3d) 0.00098 2.92102
179 C 16 dz2 Ryd( 3d) 0.00068 2.56952
180 H 17 S Val( 1S) 0.73539 0.22980
181 H 17 S Ryd( 2S) 0.00244 0.56174
182 H 17 px Ryd( 2p) 0.00008 2.33228
183 H 17 py Ryd( 2p) 0.00140 2.73889
184 H 17 pz Ryd( 2p) 0.00007 1.95288
185 H 18 S Val( 1S) 0.74449 0.19536
186 H 18 S Ryd( 2S) 0.00436 0.53422
187 H 18 px Ryd( 2p) 0.00006 2.30120
188 H 18 py Ryd( 2p) 0.00146 2.71107
189 H 18 pz Ryd( 2p) 0.00006 1.93186
190 C 19 S Cor( 1S) 1.99901 -11.10350
191 C 19 S Val( 2S) 0.93056 -0.09633
192 C 19 S Ryd( 3S) 0.00152 0.74374
193 C 19 px Val( 2p) 1.06386 -0.00621
194 C 19 px Ryd( 3p) 0.00701 1.02300
195 C 19 py Val( 2p) 1.21155 -0.05655
196 C 19 py Ryd( 3p) 0.00646 1.25553
197 C 19 pz Val( 2p) 0.82236 -0.01322
198 C 19 pz Ryd( 3p) 0.00150 0.78588
199 C 19 dxy Ryd( 3d) 0.00137 2.79755
200 C 19 dxz Ryd( 3d) 0.00148 2.24950
201 C 19 dyz Ryd( 3d) 0.00059 2.20873
202 C 19 dx2y2 Ryd( 3d) 0.00122 2.91220
203 C 19 dz2 Ryd( 3d) 0.00074 2.54337
204 C 20 S Cor( 1S) 1.99868 -11.10154
205 C 20 S Val( 2S) 0.84517 -0.04108
206 C 20 S Ryd( 3S) 0.00116 0.67553
207 C 20 px Val( 2p) 1.11838 -0.06188
208 C 20 px Ryd( 3p) 0.00436 1.22923
209 C 20 py Val( 2p) 1.09644 -0.04621
210 C 20 py Ryd( 3p) 0.00686 1.31945
211 C 20 pz Val( 2p) 1.17395 -0.09013
212 C 20 pz Ryd( 3p) 0.00462 0.88717
213 C 20 dxy Ryd( 3d) 0.00117 2.79537
214 C 20 dxz Ryd( 3d) 0.00096 2.21457
215 C 20 dyz Ryd( 3d) 0.00036 2.21874
216 C 20 dx2y2 Ryd( 3d) 0.00162 2.85571
217 C 20 dz2 Ryd( 3d) 0.00075 2.53716
218 C 21 S Cor( 1S) 1.99862 -11.17114
219 C 21 S Val( 2S) 0.87418 -0.14465
220 C 21 S Ryd( 3S) 0.00147 0.69839
221 C 21 px Val( 2p) 1.11308 -0.07980
222 C 21 px Ryd( 3p) 0.00728 1.03584
223 C 21 py Val( 2p) 0.92598 -0.10441
224 C 21 py Ryd( 3p) 0.01171 1.17518
225 C 21 pz Val( 2p) 1.01689 -0.09456
226 C 21 pz Ryd( 3p) 0.00269 0.80978
227 C 21 dxy Ryd( 3d) 0.00168 2.65011
228 C 21 dxz Ryd( 3d) 0.00195 2.21465
229 C 21 dyz Ryd( 3d) 0.00121 2.06840
230 C 21 dx2y2 Ryd( 3d) 0.00356 2.63545
231 C 21 dz2 Ryd( 3d) 0.00143 2.43081
232 C 22 S Cor( 1S) 1.99853 -11.16099
233 C 22 S Val( 2S) 0.89061 -0.16337
234 C 22 S Ryd( 3S) 0.00133 0.67359
235 C 22 px Val( 2p) 1.13274 -0.09978
236 C 22 px Ryd( 3p) 0.00671 1.03398
237 C 22 py Val( 2p) 0.93050 -0.10436
238 C 22 py Ryd( 3p) 0.00916 1.17887
239 C 22 pz Val( 2p) 1.12664 -0.12044
240 C 22 pz Ryd( 3p) 0.00212 0.81546
241 C 22 dxy Ryd( 3d) 0.00181 2.65462
242 C 22 dxz Ryd( 3d) 0.00156 2.20923
243 C 22 dyz Ryd( 3d) 0.00119 2.07330
244 C 22 dx2y2 Ryd( 3d) 0.00344 2.63234
245 C 22 dz2 Ryd( 3d) 0.00140 2.43157
246 C 23 S Cor( 1S) 1.99832 -11.20498
247 C 23 S Val( 2S) 0.79631 -0.06455
248 C 23 S Ryd( 3S) 0.00144 0.73575
249 C 23 px Val( 2p) 1.06405 -0.02937
250 C 23 px Ryd( 3p) 0.00754 1.10545
251 C 23 py Val( 2p) 0.63430 0.06537
252 C 23 py Ryd( 3p) 0.01446 1.01587
253 C 23 pz Val( 2p) 0.98073 -0.06642
254 C 23 pz Ryd( 3p) 0.00276 0.78203
255 C 23 dxy Ryd( 3d) 0.00273 2.70571
256 C 23 dxz Ryd( 3d) 0.00157 2.18882
257 C 23 dyz Ryd( 3d) 0.00259 2.18272
258 C 23 dx2y2 Ryd( 3d) 0.00341 2.75800
259 C 23 dz2 Ryd( 3d) 0.00120 2.46521
260 C 24 S Cor( 1S) 1.99888 -11.09248
261 C 24 S Val( 2S) 0.96164 -0.13461
262 C 24 S Ryd( 3S) 0.00163 0.73052
263 C 24 px Val( 2p) 1.09261 -0.04320
264 C 24 px Ryd( 3p) 0.00548 0.96386
265 C 24 py Val( 2p) 1.21162 -0.05448
266 C 24 py Ryd( 3p) 0.00568 1.20639
267 C 24 pz Val( 2p) 1.06605 -0.06773
268 C 24 pz Ryd( 3p) 0.00274 0.78752
269 C 24 dxy Ryd( 3d) 0.00143 2.76248
270 C 24 dxz Ryd( 3d) 0.00146 2.25112
271 C 24 dyz Ryd( 3d) 0.00061 2.21322
272 C 24 dx2y2 Ryd( 3d) 0.00093 2.90665
273 C 24 dz2 Ryd( 3d) 0.00072 2.53422
274 H 25 S Val( 1S) 0.74589 0.19037
275 H 25 S Ryd( 2S) 0.00212 0.51114
276 H 25 px Ryd( 2p) 0.00004 2.25602
277 H 25 py Ryd( 2p) 0.00137 2.70540
278 H 25 pz Ryd( 2p) 0.00007 1.93151
279 C 26 S Cor( 1S) 1.99839 -11.19004
280 C 26 S Val( 2S) 0.81811 -0.06732
281 C 26 S Ryd( 3S) 0.00092 0.71555
282 C 26 px Val( 2p) 1.07420 -0.02020
283 C 26 px Ryd( 3p) 0.00798 1.05869
284 C 26 py Val( 2p) 0.63357 0.08601
285 C 26 py Ryd( 3p) 0.01236 0.99617
286 C 26 pz Val( 2p) 0.96890 -0.04623
287 C 26 pz Ryd( 3p) 0.00239 0.78692
288 C 26 dxy Ryd( 3d) 0.00268 2.72692
289 C 26 dxz Ryd( 3d) 0.00158 2.20557
290 C 26 dyz Ryd( 3d) 0.00267 2.20236
291 C 26 dx2y2 Ryd( 3d) 0.00367 2.75345
292 C 26 dz2 Ryd( 3d) 0.00114 2.48433
293 C 27 S Cor( 1S) 1.99908 -11.08124
294 C 27 S Val( 2S) 1.04468 -0.17941
295 C 27 S Ryd( 3S) 0.00068 0.74128
296 C 27 px Val( 2p) 1.15038 -0.01449
297 C 27 px Ryd( 3p) 0.00317 0.84647
298 C 27 py Val( 2p) 1.17338 -0.00415
299 C 27 py Ryd( 3p) 0.00498 0.98564
300 C 27 pz Val( 2p) 1.07119 -0.06188
301 C 27 pz Ryd( 3p) 0.00355 0.75331
302 C 27 dxy Ryd( 3d) 0.00118 2.82193
303 C 27 dxz Ryd( 3d) 0.00141 2.27717
304 C 27 dyz Ryd( 3d) 0.00042 2.24239
305 C 27 dx2y2 Ryd( 3d) 0.00089 2.92011
306 C 27 dz2 Ryd( 3d) 0.00060 2.57538
307 H 28 S Val( 1S) 0.79666 0.17528
308 H 28 S Ryd( 2S) 0.00078 0.47029
309 H 28 px Ryd( 2p) 0.00004 2.10491
310 H 28 py Ryd( 2p) 0.00131 2.72955
311 H 28 pz Ryd( 2p) 0.00012 1.90970
312 H 29 S Val( 1S) 0.78880 0.18725
313 H 29 S Ryd( 2S) 0.00096 0.45773
314 H 29 px Ryd( 2p) 0.00107 2.62097
315 H 29 py Ryd( 2p) 0.00028 2.22939
316 H 29 pz Ryd( 2p) 0.00010 1.91368
317 F 30 S Cor( 1S) 1.99990 -25.99171
318 F 30 S Val( 2S) 1.81700 -1.54432
319 F 30 S Ryd( 3S) 0.00011 2.24841
320 F 30 px Val( 2p) 1.97570 -0.60908
321 F 30 px Ryd( 3p) 0.00121 1.82721
322 F 30 py Val( 2p) 1.65809 -0.53051
323 F 30 py Ryd( 3p) 0.00020 1.63535
324 F 30 pz Val( 2p) 1.94624 -0.60033
325 F 30 pz Ryd( 3p) 0.00162 1.59562
326 F 30 dxy Ryd( 3d) 0.00076 3.65695
327 F 30 dxz Ryd( 3d) 0.00001 3.48155
328 F 30 dyz Ryd( 3d) 0.00089 3.57944
329 F 30 dx2y2 Ryd( 3d) 0.00142 3.86777
330 F 30 dz2 Ryd( 3d) 0.00045 3.63509
331 F 31 S Cor( 1S) 1.99990 -26.00137
332 F 31 S Val( 2S) 1.81529 -1.55593
333 F 31 S Ryd( 3S) 0.00010 2.31294
334 F 31 px Val( 2p) 1.97391 -0.62117
335 F 31 px Ryd( 3p) 0.00130 1.85052
336 F 31 py Val( 2p) 1.64801 -0.53882
337 F 31 py Ryd( 3p) 0.00023 1.64286
338 F 31 pz Val( 2p) 1.94427 -0.61152
339 F 31 pz Ryd( 3p) 0.00166 1.59670
340 F 31 dxy Ryd( 3d) 0.00083 3.65405
341 F 31 dxz Ryd( 3d) 0.00001 3.46959
342 F 31 dyz Ryd( 3d) 0.00094 3.57093
343 F 31 dx2y2 Ryd( 3d) 0.00144 3.86882
344 F 31 dz2 Ryd( 3d) 0.00047 3.63526
345 Cl 32 S Cor( 1S) 2.00000 -103.56717
346 Cl 32 S Cor( 2S) 1.99973 -11.40418
347 Cl 32 S Val( 3S) 1.80683 -1.18131
348 Cl 32 S Ryd( 4S) 0.00159 1.02652
349 Cl 32 px Cor( 2p) 1.99998 -8.00388
350 Cl 32 px Val( 3p) 1.94705 -0.42763
351 Cl 32 px Ryd( 4p) 0.00119 1.43220
352 Cl 32 py Cor( 2p) 1.99991 -8.00511
353 Cl 32 py Val( 3p) 1.26887 -0.27145
354 Cl 32 py Ryd( 4p) 0.00196 1.28305
355 Cl 32 pz Cor( 2p) 1.99999 -8.00358
356 Cl 32 pz Val( 3p) 1.94472 -0.42896
357 Cl 32 pz Ryd( 4p) 0.00161 1.21246
358 Cl 32 dxy Ryd( 3d) 0.00145 1.39720
359 Cl 32 dxz Ryd( 3d) 0.00018 1.06504
360 Cl 32 dyz Ryd( 3d) 0.00258 1.15129
361 Cl 32 dx2y2 Ryd( 3d) 0.00671 1.48066
362 Cl 32 dz2 Ryd( 3d) 0.00246 1.27401
363 Cl 33 S Cor( 1S) 2.00000 -103.56140
364 Cl 33 S Cor( 2S) 1.99972 -11.40847
365 Cl 33 S Val( 3S) 1.80637 -1.18396
366 Cl 33 S Ryd( 4S) 0.00195 0.98740
367 Cl 33 px Cor( 2p) 1.99999 -8.00442
368 Cl 33 px Val( 3p) 1.95662 -0.42942
369 Cl 33 px Ryd( 4p) 0.00095 1.35588
370 Cl 33 py Cor( 2p) 1.99991 -8.00576
371 Cl 33 py Val( 3p) 1.27293 -0.27323
372 Cl 33 py Ryd( 4p) 0.00162 1.26548
373 Cl 33 pz Cor( 2p) 1.99999 -8.00431
374 Cl 33 pz Val( 3p) 1.93626 -0.42726
375 Cl 33 pz Ryd( 4p) 0.00140 1.20940
376 Cl 33 dxy Ryd( 3d) 0.00133 1.40497
377 Cl 33 dxz Ryd( 3d) 0.00015 1.06123
378 Cl 33 dyz Ryd( 3d) 0.00241 1.15100
379 Cl 33 dx2y2 Ryd( 3d) 0.00684 1.47087
380 Cl 33 dz2 Ryd( 3d) 0.00231 1.23718
381 C 34 S Cor( 1S) 1.99925 -11.09672
382 C 34 S Val( 2S) 0.79047 0.00016
383 C 34 S Ryd( 3S) 0.00990 0.83532
384 C 34 px Val( 2p) 0.90859 0.00956
385 C 34 px Ryd( 3p) 0.00671 0.97858
386 C 34 py Val( 2p) 1.00851 0.11173
387 C 34 py Ryd( 3p) 0.01785 0.89685
388 C 34 pz Val( 2p) 0.91943 0.00342
389 C 34 pz Ryd( 3p) 0.00132 0.78810
390 C 34 dxy Ryd( 3d) 0.00157 2.81130
391 C 34 dxz Ryd( 3d) 0.00003 2.05531
392 C 34 dyz Ryd( 3d) 0.00210 2.72309
393 C 34 dx2y2 Ryd( 3d) 0.00104 3.18243
394 C 34 dz2 Ryd( 3d) 0.00034 2.50879
395 N 35 S Cor( 1S) 1.99955 -15.27141
396 N 35 S Val( 2S) 1.56006 -0.64265
397 N 35 S Ryd( 3S) 0.00650 1.45593
398 N 35 px Val( 2p) 1.09541 -0.07326
399 N 35 px Ryd( 3p) 0.00015 1.19894
400 N 35 py Val( 2p) 1.57449 -0.26729
401 N 35 py Ryd( 3p) 0.00114 1.13334
402 N 35 pz Val( 2p) 1.11528 -0.07667
403 N 35 pz Ryd( 3p) 0.00031 1.15863
404 N 35 dxy Ryd( 3d) 0.00541 2.69841
405 N 35 dxz Ryd( 3d) 0.00005 2.53809
406 N 35 dyz Ryd( 3d) 0.00538 2.62427
407 N 35 dx2y2 Ryd( 3d) 0.00421 3.12136
408 N 35 dz2 Ryd( 3d) 0.00141 2.74307
409 Cl 36 S Cor( 1S) 2.00000 -103.56378
410 Cl 36 S Cor( 2S) 1.99970 -11.38829
411 Cl 36 S Val( 3S) 1.80076 -1.17935
412 Cl 36 S Ryd( 4S) 0.00160 1.04081
413 Cl 36 px Cor( 2p) 1.99998 -7.99930
414 Cl 36 px Val( 3p) 1.95492 -0.42420
415 Cl 36 px Ryd( 4p) 0.00138 1.43590
416 Cl 36 py Cor( 2p) 1.99990 -8.00054
417 Cl 36 py Val( 3p) 1.27801 -0.26916
418 Cl 36 py Ryd( 4p) 0.00204 1.29586
419 Cl 36 pz Cor( 2p) 1.99999 -7.99914
420 Cl 36 pz Val( 3p) 1.92883 -0.42126
421 Cl 36 pz Ryd( 4p) 0.00143 1.21768
422 Cl 36 dxy Ryd( 3d) 0.00129 1.39584
423 Cl 36 dxz Ryd( 3d) 0.00010 1.06855
424 Cl 36 dyz Ryd( 3d) 0.00261 1.15796
425 Cl 36 dx2y2 Ryd( 3d) 0.00704 1.49341
426 Cl 36 dz2 Ryd( 3d) 0.00244 1.28540
427 F 37 S Cor( 1S) 1.99991 -25.98588
428 F 37 S Val( 2S) 1.81653 -1.53526
429 F 37 S Ryd( 3S) 0.00006 2.35453
430 F 37 px Val( 2p) 1.96897 -0.59881
431 F 37 px Ryd( 3p) 0.00113 1.93931
432 F 37 py Val( 2p) 1.64389 -0.51389
433 F 37 py Ryd( 3p) 0.00027 1.72054
434 F 37 pz Val( 2p) 1.95064 -0.59375
435 F 37 pz Ryd( 3p) 0.00188 1.62007
436 F 37 dxy Ryd( 3d) 0.00081 3.68901
437 F 37 dxz Ryd( 3d) 0.00001 3.49153
438 F 37 dyz Ryd( 3d) 0.00091 3.58913
439 F 37 dx2y2 Ryd( 3d) 0.00143 3.88878
440 F 37 dz2 Ryd( 3d) 0.00047 3.67742
441 C 38 S Cor( 1S) 1.99924 -11.09899
442 C 38 S Val( 2S) 0.79444 -0.00691
443 C 38 S Ryd( 3S) 0.00922 0.84334
444 C 38 px Val( 2p) 0.89567 0.01453
445 C 38 px Ryd( 3p) 0.00676 0.99964
446 C 38 py Val( 2p) 1.00622 0.11076
447 C 38 py Ryd( 3p) 0.01760 0.92040
448 C 38 pz Val( 2p) 0.92929 0.00025
449 C 38 pz Ryd( 3p) 0.00088 0.79184
450 C 38 dxy Ryd( 3d) 0.00158 2.82521
451 C 38 dxz Ryd( 3d) 0.00010 2.06185
452 C 38 dyz Ryd( 3d) 0.00183 2.71413
453 C 38 dx2y2 Ryd( 3d) 0.00111 3.16517
454 C 38 dz2 Ryd( 3d) 0.00034 2.51637
455 N 39 S Cor( 1S) 1.99955 -15.27283
456 N 39 S Val( 2S) 1.56071 -0.64477
457 N 39 S Ryd( 3S) 0.00641 1.48952
458 N 39 px Val( 2p) 1.11451 -0.08004
459 N 39 px Ryd( 3p) 0.00015 1.20510
460 N 39 py Val( 2p) 1.57223 -0.26795
461 N 39 py Ryd( 3p) 0.00113 1.13546
462 N 39 pz Val( 2p) 1.08865 -0.07036
463 N 39 pz Ryd( 3p) 0.00028 1.15858
464 N 39 dxy Ryd( 3d) 0.00544 2.71383
465 N 39 dxz Ryd( 3d) 0.00009 2.53791
466 N 39 dyz Ryd( 3d) 0.00529 2.62296
467 N 39 dx2y2 Ryd( 3d) 0.00425 3.10760
468 N 39 dz2 Ryd( 3d) 0.00141 2.74433
469 C 40 S Cor( 1S) 1.99926 -11.04839
470 C 40 S Val( 2S) 0.78769 0.05741
471 C 40 S Ryd( 3S) 0.01006 0.88022
472 C 40 px Val( 2p) 0.91014 0.06248
473 C 40 px Ryd( 3p) 0.00614 1.01105
474 C 40 py Val( 2p) 1.00762 0.16746
475 C 40 py Ryd( 3p) 0.01694 0.94271
476 C 40 pz Val( 2p) 0.90064 0.05969
477 C 40 pz Ryd( 3p) 0.00150 0.83331
478 C 40 dxy Ryd( 3d) 0.00156 2.85584
479 C 40 dxz Ryd( 3d) 0.00002 2.10098
480 C 40 dyz Ryd( 3d) 0.00227 2.78048
481 C 40 dx2y2 Ryd( 3d) 0.00096 3.24268
482 C 40 dz2 Ryd( 3d) 0.00033 2.55276
483 N 41 S Cor( 1S) 1.99956 -15.22693
484 N 41 S Val( 2S) 1.56277 -0.59529
485 N 41 S Ryd( 3S) 0.00684 1.54571
486 N 41 px Val( 2p) 1.08345 -0.02061
487 N 41 px Ryd( 3p) 0.00012 1.24518
488 N 41 py Val( 2p) 1.57452 -0.21780
489 N 41 py Ryd( 3p) 0.00127 1.18011
490 N 41 pz Val( 2p) 1.14949 -0.03902
491 N 41 pz Ryd( 3p) 0.00040 1.20387
492 N 41 dxy Ryd( 3d) 0.00537 2.73449
493 N 41 dxz Ryd( 3d) 0.00001 2.58547
494 N 41 dyz Ryd( 3d) 0.00540 2.67338
495 N 41 dx2y2 Ryd( 3d) 0.00410 3.18509
496 N 41 dz2 Ryd( 3d) 0.00137 2.78781
WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2
1 low occupancy (<1.9990e) core orbital found on C 7
1 low occupancy (<1.9990e) core orbital found on C 8
1 low occupancy (<1.9990e) core orbital found on C 12
1 low occupancy (<1.9990e) core orbital found on C 13
1 low occupancy (<1.9990e) core orbital found on C 14
1 low occupancy (<1.9990e) core orbital found on C 15
1 low occupancy (<1.9990e) core orbital found on C 16
1 low occupancy (<1.9990e) core orbital found on C 20
1 low occupancy (<1.9990e) core orbital found on C 21
1 low occupancy (<1.9990e) core orbital found on C 22
1 low occupancy (<1.9990e) core orbital found on C 23
1 low occupancy (<1.9990e) core orbital found on C 24
1 low occupancy (<1.9990e) core orbital found on C 26
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
C 1 -0.59043 1.99917 4.56820 0.02306 6.59043
C 2 0.42281 1.99892 3.52680 0.05147 5.57719
H 3 0.18446 0.00000 0.81212 0.00342 0.81554
O 4 -0.88717 1.99977 6.87587 0.01154 8.88717
H 5 0.15300 0.00000 0.84412 0.00288 0.84700
H 6 0.17913 0.00000 0.81787 0.00300 0.82087
C 7 -0.03021 1.99897 4.00728 0.02396 6.03021
C 8 -0.35605 1.99895 4.33182 0.02527 6.35605
H 9 0.25498 0.00000 0.73933 0.00569 0.74502
H 10 0.22094 0.00000 0.77482 0.00424 0.77906
C 11 0.01424 1.99903 3.96769 0.01904 5.98576
C 12 -0.30203 1.99880 4.28039 0.02284 6.30203
C 13 -0.12702 1.99879 4.10676 0.02146 6.12702
C 14 0.44548 1.99834 3.52156 0.03461 5.55452
C 15 -0.00787 1.99868 3.97961 0.02958 6.00787
C 16 -0.28560 1.99887 4.26281 0.02391 6.28560
H 17 0.26063 0.00000 0.73539 0.00399 0.73937
H 18 0.24956 0.00000 0.74449 0.00595 0.75044
C 19 -0.04921 1.99901 4.02833 0.02188 6.04921
C 20 -0.25449 1.99868 4.23395 0.02186 6.25449
C 21 0.03828 1.99862 3.93012 0.03298 5.96172
C 22 -0.10774 1.99853 4.08049 0.02873 6.10774
C 23 0.48860 1.99832 3.47539 0.03769 5.51140
C 24 -0.35146 1.99888 4.33192 0.02067 6.35146
H 25 0.25050 0.00000 0.74589 0.00361 0.74950
C 26 0.47145 1.99839 3.49477 0.03538 5.52855
C 27 -0.45558 1.99908 4.43963 0.01688 6.45558
H 28 0.20109 0.00000 0.79666 0.00225 0.79891
H 29 0.20879 0.00000 0.78880 0.00241 0.79121
F 30 -0.40359 1.99990 7.39703 0.00667 9.40359
F 31 -0.38836 1.99990 7.38148 0.00698 9.38836
Cl 32 0.01318 9.99961 6.96747 0.01974 16.98682
Cl 33 0.00925 9.99960 6.97218 0.01897 16.99075
C 34 0.33288 1.99925 3.62701 0.04086 5.66712
N 35 -0.36934 1.99955 5.34524 0.02455 7.36934
Cl 36 0.01798 9.99957 6.96251 0.01994 16.98202
F 37 -0.38691 1.99991 7.38003 0.00697 9.38691
C 38 0.33572 1.99924 3.62562 0.03942 5.66428
N 39 -0.36010 1.99955 5.33610 0.02446 7.36010
C 40 0.35488 1.99926 3.60608 0.03977 5.64512
N 41 -0.39466 1.99956 5.37022 0.02487 7.39466
=======================================================================
* Total * -1.00000 85.97270 157.21384 0.81346 244.00000
Natural Population
--------------------------------------------------------
Core 85.97270 ( 99.9683% of 86)
Valence 157.21384 ( 99.5024% of 158)
Natural Minimal Basis 243.18654 ( 99.6666% of 244)
Natural Rydberg Basis 0.81346 ( 0.3334% of 244)
--------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
C 1 [core]2S( 1.04)2p( 3.53)3p( 0.02)
C 2 [core]2S( 0.78)2p( 2.74)3p( 0.03)3d( 0.01)
H 3 1S( 0.81)
O 4 [core]2S( 1.69)2p( 5.19)3p( 0.01)3d( 0.01)
H 5 1S( 0.84)
H 6 1S( 0.82)
C 7 [core]2S( 0.99)2p( 3.02)3p( 0.01)3d( 0.01)
C 8 [core]2S( 0.94)2p( 3.40)3p( 0.02)
H 9 1S( 0.74)
H 10 1S( 0.77)
C 11 [core]2S( 0.93)2p( 3.03)3p( 0.01)3d( 0.01)
C 12 [core]2S( 0.83)2p( 3.45)3p( 0.02)
C 13 [core]2S( 0.86)2p( 3.24)3p( 0.01)3d( 0.01)
C 14 [core]2S( 0.78)2p( 2.74)3p( 0.02)3d( 0.01)
C 15 [core]2S( 0.91)2p( 3.07)3p( 0.02)3d( 0.01)
C 16 [core]2S( 0.93)2p( 3.34)3p( 0.02)
H 17 1S( 0.74)
H 18 1S( 0.74)
C 19 [core]2S( 0.93)2p( 3.10)3p( 0.01)3d( 0.01)
C 20 [core]2S( 0.85)2p( 3.39)3p( 0.02)
C 21 [core]2S( 0.87)2p( 3.06)3p( 0.02)3d( 0.01)
C 22 [core]2S( 0.89)2p( 3.19)3p( 0.02)3d( 0.01)
C 23 [core]2S( 0.80)2p( 2.68)3p( 0.02)3d( 0.01)
C 24 [core]2S( 0.96)2p( 3.37)3p( 0.01)3d( 0.01)
H 25 1S( 0.75)
C 26 [core]2S( 0.82)2p( 2.68)3p( 0.02)3d( 0.01)
C 27 [core]2S( 1.04)2p( 3.39)3p( 0.01)
H 28 1S( 0.80)
H 29 1S( 0.79)
F 30 [core]2S( 1.82)2p( 5.58)
F 31 [core]2S( 1.82)2p( 5.57)
Cl 32 [core]3S( 1.81)3p( 5.16)3d( 0.01)
Cl 33 [core]3S( 1.81)3p( 5.17)3d( 0.01)
C 34 [core]2S( 0.79)2p( 2.84)3S( 0.01)3p( 0.03)3d( 0.01)
N 35 [core]2S( 1.56)2p( 3.79)3S( 0.01)3d( 0.02)
Cl 36 [core]3S( 1.80)3p( 5.16)3d( 0.01)
F 37 [core]2S( 1.82)2p( 5.56)
C 38 [core]2S( 0.79)2p( 2.83)3S( 0.01)3p( 0.03)
N 39 [core]2S( 1.56)2p( 3.78)3S( 0.01)3d( 0.02)
C 40 [core]2S( 0.79)2p( 2.82)3S( 0.01)3p( 0.02)3d( 0.01)
N 41 [core]2S( 1.56)2p( 3.81)3S( 0.01)3d( 0.02)
NATURAL BOND ORBITAL ANALYSIS:
Occupancies Lewis Structure Low High
Occ. ------------------- ----------------- occ occ
Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev
=============================================================================
1(1) 1.90 236.06289 7.93711 43 49 0 30 7 9 0.74
2(2) 1.90 236.06289 7.93711 43 49 0 30 7 9 0.74
3(1) 1.80 239.05245 4.94755 43 53 0 26 3 9 0.58
4(2) 1.80 239.05245 4.94755 43 53 0 26 3 9 0.58
5(1) 1.70 240.41281 3.58719 43 55 0 24 0 9 0.34
6(2) 1.70 240.41281 3.58719 43 55 0 24 0 9 0.34
7(1) 1.60 240.41281 3.58719 43 55 0 24 0 9 0.34
8(2) 1.60 240.41281 3.58719 43 55 0 24 0 9 0.34
9(1) 1.50 240.41281 3.58719 43 55 0 24 0 9 0.34
10(2) 1.50 240.41281 3.58719 43 55 0 24 0 9 0.34
11(1) 1.70 240.41281 3.58719 43 55 0 24 0 9 0.34
-----------------------------------------------------------------------------
Structure accepted: RESONANCE keyword permits strongly delocalized structure
WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2
1 low occupancy (<1.9990e) core orbital found on C 7
1 low occupancy (<1.9990e) core orbital found on C 8
1 low occupancy (<1.9990e) core orbital found on C 12
1 low occupancy (<1.9990e) core orbital found on C 13
1 low occupancy (<1.9990e) core orbital found on C 14
1 low occupancy (<1.9990e) core orbital found on C 15
1 low occupancy (<1.9990e) core orbital found on C 16
1 low occupancy (<1.9990e) core orbital found on C 20
1 low occupancy (<1.9990e) core orbital found on C 21
1 low occupancy (<1.9990e) core orbital found on C 22
1 low occupancy (<1.9990e) core orbital found on C 23
1 low occupancy (<1.9990e) core orbital found on C 24
1 low occupancy (<1.9990e) core orbital found on C 26
--------------------------------------------------------
Core 85.97283 ( 99.968% of 86)
Valence Lewis 154.43998 ( 97.747% of 158)
================== ============================
Total Lewis 240.41281 ( 98.530% of 244)
-----------------------------------------------------
Valence non-Lewis 3.06567 ( 1.256% of 244)
Rydberg non-Lewis 0.52151 ( 0.214% of 244)
================== ============================
Total non-Lewis 3.58719 ( 1.470% of 244)
--------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.98501) BD ( 1) C 1 - C 2
( 49.80%) 0.7057* C 1 s( 39.62%)p 1.52( 60.28%)d 0.00( 0.10%)
0.0003 0.6294 0.0052 -0.5634 -0.0206
0.5324 0.0394 0.0000 0.0000 -0.0284
0.0000 0.0000 0.0026 -0.0136
( 50.20%) 0.7085* C 2 s( 38.27%)p 1.61( 61.62%)d 0.00( 0.11%)
0.0001 0.6186 0.0080 0.6010 0.0326
-0.5034 0.0208 0.0000 0.0000 -0.0298
0.0000 0.0000 -0.0044 -0.0143
2. (1.81882) BD ( 2) C 1 - C 2
( 62.75%) 0.7921* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9978 -0.0591 0.0000
-0.0246 0.0147 0.0000 0.0000
( 37.25%) 0.6103* C 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9981 -0.0401 0.0000
0.0162 -0.0429 0.0000 0.0000
3. (1.98867) BD ( 1) C 1 - H 5
( 57.66%) 0.7594* C 1 s( 30.08%)p 2.32( 69.85%)d 0.00( 0.07%)
-0.0004 0.5485 -0.0035 -0.1642 0.0210
-0.8184 -0.0350 0.0000 0.0000 0.0105
0.0000 0.0000 -0.0208 -0.0133
( 42.34%) 0.6507* H 5 s( 99.86%)p 0.00( 0.14%)
0.9993 -0.0008 0.0046 0.0367 0.0000
4. (1.98788) BD ( 1) C 1 - H 6
( 58.95%) 0.7678* C 1 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.07%)
-0.0002 0.5498 0.0020 0.8083 0.0277
0.2071 -0.0068 0.0000 0.0000 0.0116
0.0000 0.0000 0.0191 -0.0123
( 41.05%) 0.6407* H 6 s( 99.86%)p 0.00( 0.14%)
0.9993 -0.0007 -0.0359 -0.0116 0.0000
5. (1.99283) BD ( 1) C 2 - O 4
( 35.41%) 0.5951* C 2 s( 30.42%)p 2.28( 69.26%)d 0.01( 0.31%)
-0.0001 0.5513 -0.0160 0.1169 0.0211
0.8213 0.0631 0.0000 0.0000 0.0108
0.0000 0.0000 -0.0474 -0.0278
( 64.59%) 0.8037* O 4 s( 42.14%)p 1.37( 57.74%)d 0.00( 0.12%)
0.0000 0.6490 0.0158 -0.1113 -0.0031
-0.7514 -0.0199 0.0000 0.0000 0.0093
0.0000 0.0000 -0.0285 -0.0166
6. (1.97780) BD ( 1) C 2 - C 7
( 45.91%) 0.6775* C 2 s( 30.81%)p 2.24( 69.03%)d 0.01( 0.16%)
-0.0001 -0.5550 -0.0047 0.7889 0.0012
0.2606 -0.0097 0.0000 0.0000 -0.0269
0.0000 0.0000 -0.0228 0.0187
( 54.09%) 0.7355* C 7 s( 35.60%)p 1.81( 64.30%)d 0.00( 0.10%)
-0.0001 -0.5966 0.0021 -0.7401 -0.0021
-0.3086 0.0037 0.0000 0.0000 -0.0206
0.0000 0.0000 -0.0179 0.0162
7. (1.98176) BD ( 1) H 3 - C 7
( 40.64%) 0.6375* H 3 s( 99.83%)p 0.00( 0.17%)
-0.9992 0.0023 -0.0012 -0.0406 0.0000
( 59.36%) 0.7705* C 7 s( 27.06%)p 2.69( 72.86%)d 0.00( 0.08%)
0.0005 -0.5200 0.0131 0.0643 -0.0114
0.8511 0.0022 0.0000 0.0000 -0.0059
0.0000 0.0000 0.0241 0.0144
8. (1.97894) BD ( 1) C 7 - C 8
( 49.23%) 0.7017* C 7 s( 37.34%)p 1.68( 62.55%)d 0.00( 0.11%)
0.0001 0.6106 0.0240 -0.6682 -0.0204
0.4226 0.0082 0.0000 0.0000 -0.0259
0.0000 0.0000 0.0127 -0.0156
( 50.77%) 0.7125* C 8 s( 36.89%)p 1.71( 63.01%)d 0.00( 0.10%)
0.0001 0.6072 0.0151 0.6665 0.0258
-0.4304 -0.0006 0.0000 0.0000 -0.0265
0.0000 0.0000 0.0064 -0.0150
9. (1.71422) BD ( 2) C 7 - C 8
( 38.52%) 0.6207* C 7 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9990 -0.0192 0.0000
-0.0343 0.0224 0.0000 0.0000
( 61.48%) 0.7841* C 8 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9992 -0.0254 0.0000
0.0083 -0.0301 0.0000 0.0000
10. (1.97368) BD ( 1) C 8 - H 9
( 63.10%) 0.7944* C 8 s( 29.55%)p 2.38( 70.39%)d 0.00( 0.05%)
-0.0005 0.5429 -0.0283 0.0462 0.0159
0.8376 -0.0059 0.0000 0.0000 0.0007
0.0000 0.0000 -0.0188 -0.0124
( 36.90%) 0.6075* H 9 s( 99.82%)p 0.00( 0.18%)
0.9991 -0.0057 -0.0083 -0.0419 0.0000
11. (1.97594) BD ( 1) C 8 - C 11
( 48.36%) 0.6954* C 8 s( 33.61%)p 1.97( 66.28%)d 0.00( 0.11%)
0.0002 0.5794 0.0194 -0.7423 -0.0225
-0.3335 0.0011 0.0000 0.0000 0.0237
0.0000 0.0000 0.0168 -0.0170
( 51.64%) 0.7186* C 11 s( 36.79%)p 1.72( 63.11%)d 0.00( 0.10%)
0.0001 0.6065 0.0074 0.7115 0.0081
0.3533 -0.0052 0.0000 0.0000 0.0227
0.0000 0.0000 0.0134 -0.0170
12. (1.97522) BD ( 1) H 10 - C 11
( 38.81%) 0.6230* H 10 s( 99.82%)p 0.00( 0.18%)
-0.9991 0.0026 0.0017 -0.0422 0.0000
( 61.19%) 0.7822* C 11 s( 26.95%)p 2.71( 72.97%)d 0.00( 0.08%)
0.0005 -0.5187 0.0213 0.0179 -0.0103
0.8539 -0.0096 0.0000 0.0000 -0.0019
0.0000 0.0000 0.0236 0.0144
13. (1.96707) BD ( 1) C 11 - C 12
( 48.08%) 0.6934* C 11 s( 36.25%)p 1.76( 63.64%)d 0.00( 0.11%)
0.0003 0.6019 0.0174 -0.7016 -0.0119
0.3795 -0.0036 0.0000 0.0000 -0.0237
0.0000 0.0000 0.0150 -0.0169
( 51.92%) 0.7205* C 12 s( 36.83%)p 1.71( 63.10%)d 0.00( 0.08%)
-0.0002 0.6069 0.0004 0.6921 0.0125
-0.3896 -0.0063 0.0000 0.0000 -0.0191
0.0000 0.0000 0.0128 -0.0151
14. (1.74518) BD ( 2) C 11 - C 12
( 33.23%) 0.5765* C 11 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9991 0.0055 0.0000
-0.0337 0.0252 0.0000 0.0000
( 66.77%) 0.8171* C 12 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9997 -0.0192 0.0000
0.0134 -0.0088 0.0000 0.0000
15. (1.95587) BD ( 1) C 12 - C 13
( 48.26%) 0.6947* C 12 s( 33.05%)p 2.02( 66.86%)d 0.00( 0.09%)
0.0000 0.5749 0.0043 -0.7211 -0.0043
-0.3855 0.0028 0.0000 0.0000 0.0199
0.0000 0.0000 0.0152 -0.0167
( 51.74%) 0.7193* C 13 s( 35.34%)p 1.83( 64.58%)d 0.00( 0.08%)
-0.0002 0.5945 -0.0030 0.6918 -0.0076
0.4089 -0.0042 0.0000 0.0000 0.0173
0.0000 0.0000 0.0131 -0.0169
16. (1.97120) BD ( 1) C 12 - C 40
( 51.54%) 0.7179* C 12 s( 30.04%)p 2.33( 69.85%)d 0.00( 0.11%)
-0.0002 0.5481 -0.0029 -0.0100 0.0013
0.8357 0.0093 0.0000 0.0000 -0.0011
0.0000 0.0000 -0.0275 -0.0180
( 48.46%) 0.6961* C 40 s( 53.35%)p 0.87( 46.56%)d 0.00( 0.09%)
0.0002 0.7293 0.0410 -0.0206 -0.0016
-0.6818 0.0164 0.0000 0.0000 0.0024
0.0000 0.0000 -0.0264 -0.0150
17. (1.97040) BD ( 1) C 13 - C 14
( 52.37%) 0.7236* C 13 s( 36.05%)p 1.77( 63.87%)d 0.00( 0.08%)
-0.0001 0.6004 0.0015 -0.7204 0.0007
0.3457 0.0116 0.0000 0.0000 -0.0175
0.0000 0.0000 0.0175 -0.0151
( 47.63%) 0.6902* C 14 s( 41.03%)p 1.43( 58.87%)d 0.00( 0.10%)
0.0001 0.6406 0.0017 0.7003 0.0047
-0.3131 0.0160 0.0000 0.0000 -0.0214
0.0000 0.0000 0.0188 -0.0134
18. (1.81687) BD ( 2) C 13 - C 14
( 48.33%) 0.6952* C 13 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9993 -0.0098 0.0000
-0.0358 0.0063 0.0000 0.0000
( 51.67%) 0.7188* C 14 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9994 -0.0092 0.0000
0.0237 -0.0253 0.0000 0.0000
19. (1.97032) BD ( 1) C 13 - C 38
( 50.97%) 0.7140* C 13 s( 28.52%)p 2.50( 71.36%)d 0.00( 0.12%)
-0.0003 0.5340 0.0045 0.0399 0.0004
-0.8438 -0.0043 0.0000 0.0000 -0.0015
0.0000 0.0000 -0.0291 -0.0199
( 49.03%) 0.7002* C 38 s( 53.31%)p 0.87( 46.59%)d 0.00( 0.10%)
0.0002 0.7291 0.0397 -0.0716 0.0006
0.6786 -0.0153 0.0000 0.0000 -0.0051
0.0000 0.0000 -0.0265 -0.0153
20. (1.97675) BD ( 1) C 14 - C 15
( 47.96%) 0.6926* C 14 s( 36.60%)p 1.73( 63.28%)d 0.00( 0.12%)
0.0001 0.6050 -0.0038 -0.7122 0.0023
-0.3542 0.0125 0.0000 0.0000 0.0243
0.0000 0.0000 0.0186 -0.0158
( 52.04%) 0.7214* C 15 s( 35.73%)p 1.80( 64.17%)d 0.00( 0.10%)
0.0001 0.5977 0.0016 0.7369 -0.0007
0.3140 0.0036 0.0000 0.0000 0.0201
0.0000 0.0000 0.0187 -0.0170
21. (1.99288) BD ( 1) C 14 - F 37
( 26.30%) 0.5129* C 14 s( 22.06%)p 3.51( 77.37%)d 0.03( 0.57%)
-0.0004 0.4697 0.0007 -0.0377 -0.0030
0.8775 0.0482 0.0000 0.0000 -0.0077
0.0000 0.0000 -0.0644 -0.0380
( 73.70%) 0.8585* F 37 s( 33.38%)p 1.99( 66.51%)d 0.00( 0.11%)
0.0000 0.5778 0.0009 -0.0392 0.0003
0.8146 -0.0023 0.0000 0.0000 -0.0023
0.0000 0.0000 -0.0284 -0.0166
22. (1.97845) BD ( 1) C 15 - C 16
( 51.13%) 0.7151* C 15 s( 41.03%)p 1.44( 58.89%)d 0.00( 0.08%)
0.0001 0.6405 0.0033 -0.6751 -0.0107
0.3648 0.0060 0.0000 0.0000 -0.0202
0.0000 0.0000 0.0123 -0.0150
( 48.87%) 0.6991* C 16 s( 37.27%)p 1.68( 62.63%)d 0.00( 0.10%)
0.0002 0.6101 0.0211 0.6764 0.0200
-0.4105 -0.0004 0.0000 0.0000 -0.0252
0.0000 0.0000 0.0102 -0.0152
23. (1.83765) BD ( 2) C 15 - C 16
( 48.56%) 0.6969* C 15 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9994 -0.0062 0.0000
-0.0291 0.0166 0.0000 0.0000
( 51.44%) 0.7172* C 16 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9993 -0.0117 0.0000
0.0214 -0.0274 0.0000 0.0000
24. (1.98417) BD ( 1) C 15 -Cl 36
( 45.07%) 0.6713* C 15 s( 23.12%)p 3.31( 76.46%)d 0.02( 0.42%)
-0.0004 0.4807 -0.0059 -0.0167 0.0019
-0.8743 -0.0046 0.0000 0.0000 0.0014
0.0000 0.0000 -0.0569 -0.0314
( 54.93%) 0.7412*Cl 36 s( 21.37%)p 3.64( 77.89%)d 0.03( 0.73%)
0.0000 0.0002 0.4611 -0.0334 0.0000
0.0390 -0.0022 -0.0001 0.8810 0.0363
0.0000 0.0000 0.0000 0.0082 0.0000
0.0000 -0.0731 -0.0439
25. (1.96876) BD ( 1) C 16 - H 17
( 63.08%) 0.7942* C 16 s( 29.07%)p 2.44( 70.88%)d 0.00( 0.05%)
-0.0006 0.5385 -0.0263 0.0256 0.0045
0.8415 -0.0056 0.0000 0.0000 0.0009
0.0000 0.0000 -0.0192 -0.0132
( 36.92%) 0.6076* H 17 s( 99.82%)p 0.00( 0.18%)
0.9991 -0.0028 -0.0027 -0.0427 0.0000
26. (1.97375) BD ( 1) C 16 - C 19
( 49.58%) 0.7041* C 16 s( 33.71%)p 1.96( 66.18%)d 0.00( 0.11%)
0.0001 0.5805 0.0118 -0.7348 -0.0159
-0.3486 0.0044 0.0000 0.0000 0.0234
0.0000 0.0000 0.0147 -0.0178
( 50.42%) 0.7101* C 19 s( 34.30%)p 1.91( 65.59%)d 0.00( 0.11%)
0.0001 0.5856 0.0092 0.7270 0.0065
0.3568 -0.0038 0.0000 0.0000 0.0235
0.0000 0.0000 0.0146 -0.0182
27. (1.97533) BD ( 1) H 18 - C 19
( 37.08%) 0.6089* H 18 s( 99.81%)p 0.00( 0.19%)
-0.9990 0.0070 0.0002 -0.0434 0.0000
( 62.92%) 0.7932* C 19 s( 28.34%)p 2.53( 71.60%)d 0.00( 0.07%)
0.0005 -0.5320 0.0203 0.0129 -0.0029
0.8460 -0.0102 0.0000 0.0000 -0.0003
0.0000 0.0000 0.0217 0.0138
28. (1.96675) BD ( 1) C 19 - C 20
( 48.01%) 0.6929* C 19 s( 37.35%)p 1.67( 62.55%)d 0.00( 0.10%)
0.0003 0.6109 0.0153 -0.6856 -0.0135
0.3941 -0.0045 0.0000 0.0000 -0.0244
0.0000 0.0000 0.0127 -0.0162
( 51.99%) 0.7211* C 20 s( 37.33%)p 1.68( 62.60%)d 0.00( 0.07%)
-0.0002 0.6110 0.0000 0.6895 0.0099
-0.3879 -0.0077 0.0000 0.0000 -0.0186
0.0000 0.0000 0.0131 -0.0149
29. (1.81386) BD ( 2) C 19 - C 20
( 39.22%) 0.6262* C 19 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9991 -0.0008 0.0000
-0.0321 0.0275 0.0000 0.0000
( 60.78%) 0.7796* C 20 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9995 -0.0185 0.0000
0.0219 -0.0096 0.0000 0.0000
30. (1.96729) BD ( 1) C 20 - C 21
( 49.94%) 0.7067* C 20 s( 32.87%)p 2.04( 67.04%)d 0.00( 0.09%)
-0.0001 0.5733 0.0040 -0.7237 0.0065
-0.3829 -0.0039 0.0000 0.0000 0.0197
0.0000 0.0000 0.0156 -0.0170
( 50.06%) 0.7076* C 21 s( 36.64%)p 1.73( 63.27%)d 0.00( 0.10%)
0.0001 0.6053 -0.0026 0.7002 -0.0001
0.3772 -0.0103 0.0000 0.0000 0.0216
0.0000 0.0000 0.0131 -0.0178
31. (1.97011) BD ( 1) C 20 - C 34
( 51.37%) 0.7167* C 20 s( 29.71%)p 2.36( 70.18%)d 0.00( 0.11%)
-0.0003 0.5450 -0.0012 -0.0116 -0.0009
0.8376 0.0075 0.0000 0.0000 -0.0009
0.0000 0.0000 -0.0280 -0.0185
( 48.63%) 0.6973* C 34 s( 53.37%)p 0.87( 46.53%)d 0.00( 0.09%)
0.0002 0.7295 0.0398 -0.0405 -0.0005
-0.6808 0.0161 0.0000 0.0000 0.0032
0.0000 0.0000 -0.0264 -0.0153
32. (1.97835) BD ( 1) C 21 - C 22
( 50.07%) 0.7076* C 21 s( 40.80%)p 1.45( 59.11%)d 0.00( 0.09%)
0.0001 0.6386 0.0121 -0.7104 -0.0097
0.2938 0.0013 0.0000 0.0000 -0.0183
0.0000 0.0000 0.0173 -0.0152
( 49.93%) 0.7066* C 22 s( 41.74%)p 1.39( 58.18%)d 0.00( 0.08%)
0.0001 0.6460 0.0097 0.7032 0.0098
-0.2954 -0.0039 0.0000 0.0000 -0.0178
0.0000 0.0000 0.0167 -0.0150
33. (1.90108) BD ( 2) C 21 - C 22
( 46.69%) 0.6833* C 21 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9992 0.0083 0.0000
-0.0356 0.0140 0.0000 0.0000
( 53.31%) 0.7301* C 22 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9995 0.0019 0.0000
0.0291 -0.0137 0.0000 0.0000
34. (1.98115) BD ( 1) C 21 -Cl 33
( 45.34%) 0.6733* C 21 s( 22.45%)p 3.44( 77.15%)d 0.02( 0.40%)
-0.0005 0.4737 -0.0109 0.0630 -0.0017
-0.8761 0.0059 0.0000 0.0000 -0.0084
0.0000 0.0000 -0.0542 -0.0316
( 54.66%) 0.7394*Cl 33 s( 20.73%)p 3.79( 78.55%)d 0.03( 0.73%)
0.0000 0.0002 0.4538 -0.0370 0.0000
-0.0928 -0.0058 -0.0001 0.8807 0.0336
0.0000 0.0000 0.0000 -0.0135 0.0000
0.0000 -0.0724 -0.0428
35. (1.97641) BD ( 1) C 22 - C 23
( 52.15%) 0.7221* C 22 s( 35.12%)p 1.84( 64.78%)d 0.00( 0.10%)
0.0000 0.5926 -0.0015 -0.7065 -0.0006
-0.3857 0.0004 0.0000 0.0000 0.0235
0.0000 0.0000 0.0134 -0.0172
( 47.85%) 0.6918* C 23 s( 35.98%)p 1.78( 63.89%)d 0.00( 0.12%)
0.0001 0.5998 -0.0014 0.7225 -0.0085
0.3417 -0.0097 0.0000 0.0000 0.0240
0.0000 0.0000 0.0200 -0.0164
36. (1.97800) BD ( 1) C 22 -Cl 32
( 45.32%) 0.6732* C 22 s( 23.04%)p 3.32( 76.57%)d 0.02( 0.39%)
-0.0007 0.4799 -0.0100 -0.0740 -0.0031
0.8719 -0.0024 0.0000 0.0000 -0.0103
0.0000 0.0000 -0.0533 -0.0314
( 54.68%) 0.7395*Cl 32 s( 20.55%)p 3.83( 78.72%)d 0.04( 0.73%)
0.0000 0.0002 0.4520 -0.0337 0.0000
0.0924 -0.0005 0.0001 -0.8817 -0.0360
0.0000 0.0000 0.0000 -0.0138 0.0000
0.0000 -0.0716 -0.0444
37. (1.98013) BD ( 1) C 23 - C 24
( 49.50%) 0.7036* C 23 s( 41.48%)p 1.41( 58.43%)d 0.00( 0.09%)
0.0001 0.6440 0.0001 -0.6902 -0.0110
0.3282 -0.0088 0.0000 0.0000 -0.0222
0.0000 0.0000 0.0167 -0.0128
( 50.50%) 0.7106* C 24 s( 37.45%)p 1.67( 62.46%)d 0.00( 0.09%)
0.0001 0.6118 0.0115 0.6896 0.0185
-0.3856 -0.0058 0.0000 0.0000 -0.0243
0.0000 0.0000 0.0121 -0.0146
38. (1.89096) BD ( 2) C 23 - C 24
( 47.51%) 0.6893* C 23 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9989 -0.0194 0.0000
-0.0325 0.0266 0.0000 0.0000
( 52.49%) 0.7245* C 24 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9990 -0.0238 0.0000
0.0301 -0.0243 0.0000 0.0000
39. (1.99453) BD ( 1) C 23 - F 31
( 26.33%) 0.5132* C 23 s( 22.26%)p 3.47( 77.16%)d 0.03( 0.58%)
0.0003 -0.4718 0.0012 -0.0233 0.0008
0.8766 0.0517 0.0000 0.0000 0.0037
0.0000 0.0000 0.0659 0.0377
( 73.67%) 0.8583* F 31 s( 33.89%)p 1.95( 66.00%)d 0.00( 0.11%)
0.0000 -0.5822 -0.0005 -0.0089 0.0003
0.8124 -0.0018 0.0000 0.0000 0.0001
0.0000 0.0000 0.0286 0.0164
40. (1.96809) BD ( 1) C 24 - H 25
( 62.39%) 0.7899* C 24 s( 29.32%)p 2.41( 70.63%)d 0.00( 0.05%)
-0.0007 0.5412 -0.0156 -0.0099 -0.0033
0.8403 -0.0007 0.0000 0.0000 -0.0014
0.0000 0.0000 -0.0189 -0.0136
( 37.61%) 0.6133* H 25 s( 99.82%)p 0.00( 0.18%)
0.9991 -0.0025 -0.0003 -0.0419 0.0000
41. (1.97769) BD ( 1) C 24 - C 26
( 51.22%) 0.7157* C 24 s( 33.20%)p 2.01( 66.68%)d 0.00( 0.11%)
0.0001 0.5762 0.0072 -0.7229 -0.0135
-0.3795 0.0034 0.0000 0.0000 0.0251
0.0000 0.0000 0.0126 -0.0184
( 48.78%) 0.6985* C 26 s( 36.09%)p 1.77( 63.78%)d 0.00( 0.13%)
0.0001 0.6007 0.0074 0.7439 -0.0037
0.2906 -0.0021 0.0000 0.0000 0.0213
0.0000 0.0000 0.0233 -0.0160
42. (1.98804) BD ( 1) C 26 - C 27
( 50.64%) 0.7116* C 26 s( 41.66%)p 1.40( 58.25%)d 0.00( 0.09%)
0.0001 0.6454 -0.0038 -0.6662 -0.0302
0.3708 -0.0129 0.0000 0.0000 -0.0242
0.0000 0.0000 0.0145 -0.0119
( 49.36%) 0.7025* C 27 s( 39.36%)p 1.54( 60.53%)d 0.00( 0.10%)
0.0002 0.6272 0.0174 0.6543 0.0256
-0.4190 -0.0314 0.0000 0.0000 -0.0266
0.0000 0.0000 0.0116 -0.0137
43. (1.94066) BD ( 2) C 26 - C 27
( 47.14%) 0.6866* C 26 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9983 -0.0380 0.0000
-0.0328 0.0296 0.0000 0.0000
( 52.86%) 0.7270* C 27 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9981 -0.0449 0.0000
0.0365 -0.0202 0.0000 0.0000
44. (1.99569) BD ( 1) C 26 - F 30
( 25.84%) 0.5083* C 26 s( 21.97%)p 3.52( 77.44%)d 0.03( 0.59%)
0.0002 -0.4687 0.0040 0.0344 0.0063
0.8781 0.0459 0.0000 0.0000 -0.0037
0.0000 0.0000 0.0673 0.0368
( 74.16%) 0.8612* F 30 s( 34.28%)p 1.91( 65.61%)d 0.00( 0.11%)
0.0000 -0.5855 0.0003 0.0298 -0.0003
0.8094 -0.0018 0.0000 0.0000 -0.0025
0.0000 0.0000 0.0284 0.0160
45. (1.98084) BD ( 1) C 27 - H 28
( 59.84%) 0.7736* C 27 s( 30.28%)p 2.30( 69.65%)d 0.00( 0.07%)
-0.0005 0.5502 -0.0089 0.0088 -0.0259
0.8340 0.0127 0.0000 0.0000 0.0040
0.0000 0.0000 -0.0210 -0.0140
( 40.16%) 0.6337* H 28 s( 99.84%)p 0.00( 0.16%)
0.9992 -0.0003 0.0019 -0.0396 0.0000
46. (1.98451) BD ( 1) C 27 - H 29
( 60.32%) 0.7766* C 27 s( 30.33%)p 2.30( 69.61%)d 0.00( 0.06%)
0.0002 -0.5507 0.0066 0.7542 0.0161
0.3562 -0.0142 0.0000 0.0000 -0.0177
0.0000 0.0000 -0.0114 0.0132
( 39.68%) 0.6300* H 29 s( 99.84%)p 0.00( 0.16%)
-0.9992 0.0003 -0.0361 -0.0170 0.0000
47. (1.99311) BD ( 1) C 34 - N 35
( 41.38%) 0.6433* C 34 s( 46.54%)p 1.15( 53.40%)d 0.00( 0.06%)
-0.0001 0.6804 -0.0493 0.0271 0.0085
0.7273 0.0656 0.0000 0.0000 0.0027
0.0000 0.0000 -0.0196 -0.0126
( 58.62%) 0.7656* N 35 s( 51.55%)p 0.93( 48.08%)d 0.01( 0.38%)
0.0000 0.7162 -0.0507 -0.0964 0.0030
-0.6863 0.0214 0.0000 0.0000 0.0117
0.0000 0.0000 -0.0517 -0.0308
48. (1.98705) BD ( 2) C 34 - N 35
( 45.22%) 0.6725* C 34 s( 0.01%)p99.99( 99.83%)d12.13( 0.16%)
-0.0001 0.0112 0.0020 0.9974 -0.0350
-0.0473 0.0021 0.0000 0.0000 0.0388
0.0000 0.0000 0.0080 -0.0016
( 54.78%) 0.7401* N 35 s( 0.09%)p99.99( 99.41%)d 5.21( 0.49%)
0.0000 0.0307 0.0001 0.9913 -0.0052
-0.1072 0.0013 0.0000 0.0000 -0.0689
0.0000 0.0000 -0.0132 -0.0016
49. (1.97423) BD ( 3) C 34 - N 35
( 44.75%) 0.6689* C 34 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9992 -0.0044 0.0000
0.0036 0.0388 0.0000 0.0000
( 55.25%) 0.7433* N 35 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9976 -0.0001 0.0000
-0.0063 -0.0693 0.0000 0.0000
50. (1.99333) BD ( 1) C 38 - N 39
( 41.28%) 0.6425* C 38 s( 46.61%)p 1.14( 53.34%)d 0.00( 0.06%)
-0.0001 0.6810 -0.0477 0.0740 0.0093
-0.7236 -0.0651 0.0000 0.0000 -0.0049
0.0000 0.0000 -0.0193 -0.0125
( 58.72%) 0.7663* N 39 s( 51.65%)p 0.93( 47.97%)d 0.01( 0.38%)
0.0000 0.7170 -0.0501 -0.1032 0.0036
0.6845 -0.0210 0.0000 0.0000 -0.0143
0.0000 0.0000 -0.0510 -0.0310
51. (1.98779) BD ( 2) C 38 - N 39
( 44.48%) 0.6669* C 38 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.16%)
-0.0001 0.0018 0.0039 0.9932 -0.0359
0.1027 -0.0017 0.0000 0.0000 -0.0389
0.0000 0.0000 0.0110 -0.0011
( 55.52%) 0.7451* N 39 s( 0.03%)p99.99( 99.48%)d19.21( 0.49%)
0.0000 0.0159 0.0011 0.9886 -0.0046
0.1324 -0.0012 0.0000 0.0000 0.0679
0.0000 0.0000 -0.0173 -0.0010
52. (1.97015) BD ( 3) C 38 - N 39
( 45.72%) 0.6762* C 38 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9993 -0.0026 0.0000
0.0057 -0.0371 0.0000 0.0000
( 54.28%) 0.7367* N 39 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9975 -0.0008 0.0000
-0.0088 0.0695 0.0000 0.0000
53. (1.99323) BD ( 1) C 40 - N 41
( 41.40%) 0.6434* C 40 s( 46.58%)p 1.15( 53.36%)d 0.00( 0.06%)
-0.0001 0.6806 -0.0505 -0.0064 0.0013
0.7277 0.0635 0.0000 0.0000 0.0002
0.0000 0.0000 -0.0199 -0.0126
( 58.60%) 0.7655* N 41 s( 51.28%)p 0.94( 48.35%)d 0.01( 0.37%)
0.0000 0.7142 -0.0527 -0.0419 0.0010
-0.6937 0.0235 0.0000 0.0000 0.0045
0.0000 0.0000 -0.0526 -0.0304
54. (1.98693) BD ( 2) C 40 - N 41
( 45.52%) 0.6747* C 40 s( 0.04%)p99.99( 99.81%)d 3.89( 0.15%)
-0.0001 0.0195 0.0035 0.9986 -0.0297
-0.0090 -0.0009 0.0000 0.0000 0.0389
0.0000 0.0000 0.0020 -0.0007
( 54.48%) 0.7381* N 41 s( 0.03%)p99.99( 99.47%)d14.98( 0.49%)
0.0000 0.0182 -0.0005 0.9965 -0.0058
-0.0416 -0.0001 0.0000 0.0000 -0.0701
0.0000 0.0000 -0.0046 -0.0009
55. (1.97709) BD ( 3) C 40 - N 41
( 43.32%) 0.6582* C 40 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9991 -0.0090 0.0000
0.0005 0.0403 0.0000 0.0000
( 56.68%) 0.7529* N 41 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9977 0.0011 0.0000
-0.0020 -0.0684 0.0000 0.0000
56. (1.99917) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%)
1.0000 0.0001 0.0000 0.0003 0.0000
-0.0004 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
57. (1.99892) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%)
1.0000 0.0000 0.0000 0.0000 0.0000
0.0002 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
58. (1.99977) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0004 0.0000 0.0000 0.0000
-0.0003 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
59. (1.99897) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%)
1.0000 0.0001 0.0000 0.0000 0.0000
-0.0005 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
60. (1.99896) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%)
1.0000 0.0001 0.0000 0.0001 0.0000
0.0005 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
61. (1.99904) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%)
1.0000 0.0000 0.0000 0.0001 0.0000
-0.0005 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
62. (1.99880) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%)
1.0000 0.0002 0.0000 0.0001 0.0000
0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
63. (1.99879) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%)
1.0000 0.0003 0.0000 0.0000 0.0000
-0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
64. (1.99837) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%)
1.0000 0.0000 0.0000 0.0000 0.0000
0.0004 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
65. (1.99870) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%)
1.0000 0.0001 0.0000 0.0000 0.0000
-0.0005 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
66. (1.99888) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%)
1.0000 0.0001 0.0000 0.0000 0.0000
0.0006 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
67. (1.99901) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%)
1.0000 0.0000 0.0000 0.0001 0.0000
-0.0005 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
68. (1.99868) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%)
1.0000 0.0004 0.0000 0.0000 0.0000
0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
69. (1.99864) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%)
1.0000 0.0001 0.0000 0.0000 0.0000
-0.0005 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
70. (1.99855) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%)
1.0000 0.0002 0.0000 -0.0001 0.0000
0.0006 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
71. (1.99834) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%)
1.0000 0.0000 0.0000 0.0000 0.0000
-0.0004 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
72. (1.99888) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%)
1.0000 0.0003 0.0000 0.0000 0.0000
0.0007 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
73. (1.99841) CR ( 1) C 26 s(100.00%)p 0.00( 0.00%)
1.0000 0.0000 0.0000 0.0000 0.0000
-0.0003 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
74. (1.99908) CR ( 1) C 27 s(100.00%)p 0.00( 0.00%)
1.0000 0.0002 0.0000 -0.0003 0.0000
0.0004 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
75. (1.99990) CR ( 1) F 30 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0002 0.0000 0.0000 0.0000
-0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
76. (1.99990) CR ( 1) F 31 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0002 0.0000 0.0000 0.0000
-0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
77. (2.00000) CR ( 1)Cl 32 s(100.00%)
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
78. (1.99973) CR ( 2)Cl 32 s(100.00%)p 0.00( 0.00%)
0.0000 1.0000 0.0001 0.0000 0.0000
-0.0001 0.0000 0.0000 0.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
79. (1.99998) CR ( 3)Cl 32 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 1.0000
-0.0001 0.0000 0.0000 -0.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
80. (1.99991) CR ( 4)Cl 32 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0001 0.0000 0.0000
0.0000 0.0000 1.0000 0.0002 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
81. (1.99999) CR ( 5)Cl 32 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
82. (2.00000) CR ( 1)Cl 33 s(100.00%)
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
83. (1.99972) CR ( 2)Cl 33 s(100.00%)p 0.00( 0.00%)
0.0000 1.0000 0.0002 0.0000 0.0000
0.0001 0.0000 0.0000 -0.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
84. (1.99998) CR ( 3)Cl 33 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 1.0000
-0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
85. (1.99991) CR ( 4)Cl 33 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0001 0.0000 0.0000
0.0001 0.0000 -1.0000 -0.0002 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
86. (1.99999) CR ( 5)Cl 33 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
87. (1.99924) CR ( 1) C 34 s(100.00%)p 0.00( 0.00%)
1.0000 0.0000 0.0000 0.0001 0.0000
0.0002 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
88. (1.99955) CR ( 1) N 35 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0005 0.0000 0.0000 0.0000
-0.0006 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
89. (2.00000) CR ( 1)Cl 36 s(100.00%)
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
90. (1.99970) CR ( 2)Cl 36 s(100.00%)p 0.00( 0.00%)
0.0000 1.0000 0.0002 0.0000 0.0000
-0.0001 0.0000 0.0000 -0.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
91. (1.99998) CR ( 3)Cl 36 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 1.0000
-0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
92. (1.99990) CR ( 4)Cl 36 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0001 0.0000 0.0000
0.0000 0.0000 -1.0000 -0.0002 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
93. (1.99999) CR ( 5)Cl 36 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
94. (1.99991) CR ( 1) F 37 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0001 0.0000 0.0000 0.0000
0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
95. (1.99924) CR ( 1) C 38 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0001 0.0000 0.0001 0.0000
-0.0002 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
96. (1.99954) CR ( 1) N 39 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0005 0.0000 -0.0001 0.0000
0.0006 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
97. (1.99926) CR ( 1) C 40 s(100.00%)p 0.00( 0.00%)
1.0000 0.0000 0.0000 0.0001 0.0000
0.0002 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
98. (1.99956) CR ( 1) N 41 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0005 0.0000 0.0000 0.0000
-0.0006 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
99. (1.97637) LP ( 1) O 4 s( 57.87%)p 0.73( 42.11%)d 0.00( 0.02%)
0.0005 0.7606 -0.0087 0.1006 0.0019
0.6411 0.0056 0.0000 0.0000 -0.0044
0.0000 0.0000 0.0125 0.0066
100. (1.91071) LP ( 2) O 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%)
0.0000 0.0043 -0.0025 -0.9883 0.0073
0.1500 0.0001 0.0000 0.0000 0.0251
0.0000 0.0000 0.0085 -0.0007
101. (1.70266) LP ( 3) O 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9994 -0.0079 0.0000
-0.0064 -0.0334 0.0000 0.0000
102. (1.98885) LP ( 1) F 30 s( 65.62%)p 0.52( 34.37%)d 0.00( 0.01%)
0.0002 0.8101 0.0000 -0.0138 -0.0002
0.5860 0.0064 0.0000 0.0000 0.0001
0.0000 0.0000 0.0101 0.0056
103. (1.97684) LP ( 2) F 30 s( 0.08%)p99.99( 99.88%)d 0.43( 0.04%)
0.0000 0.0287 -0.0012 0.9993 -0.0002
-0.0161 -0.0010 0.0000 0.0000 -0.0189
0.0000 0.0000 -0.0010 0.0002
104. (1.94708) LP ( 3) F 30 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9998 -0.0024 0.0000
-0.0011 -0.0206 0.0000 0.0000
105. (1.98928) LP ( 1) F 31 s( 65.66%)p 0.52( 34.33%)d 0.00( 0.01%)
0.0002 0.8103 -0.0003 -0.0877 0.0008
0.5793 0.0071 0.0000 0.0000 0.0016
0.0000 0.0000 0.0102 0.0057
106. (1.97462) LP ( 2) F 31 s( 0.44%)p99.99( 99.52%)d 0.09( 0.04%)
0.0000 0.0662 -0.0007 0.9959 -0.0008
0.0583 0.0004 0.0000 0.0000 -0.0198
0.0000 0.0000 0.0009 0.0007
107. (1.94516) LP ( 3) F 31 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9998 -0.0021 0.0000
-0.0004 -0.0213 0.0000 0.0000
108. (1.99022) LP ( 1)Cl 32 s( 79.42%)p 0.26( 20.52%)d 0.00( 0.05%)
0.0000 -0.0003 0.8911 0.0094 0.0000
-0.0849 0.0014 -0.0002 0.4448 0.0145
0.0000 0.0000 0.0000 0.0038 0.0000
0.0000 0.0204 0.0108
109. (1.95558) LP ( 2)Cl 32 s( 0.12%)p99.99( 99.85%)d 0.29( 0.03%)
0.0000 0.0000 0.0339 -0.0004 0.0001
0.9918 -0.0132 0.0000 0.1212 0.0017
0.0000 0.0000 0.0000 -0.0180 0.0000
0.0000 0.0024 0.0018
110. (1.94571) LP ( 3)Cl 32 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9997 -0.0111 0.0000 0.0001
-0.0197 0.0000 0.0000
111. (1.99146) LP ( 1)Cl 33 s( 78.02%)p 0.28( 21.92%)d 0.00( 0.05%)
0.0000 -0.0003 0.8833 0.0095 0.0000
-0.0827 0.0014 0.0002 -0.4607 -0.0123
0.0000 0.0000 0.0000 0.0016 0.0000
0.0000 0.0198 0.0110
112. (1.96531) LP ( 2)Cl 33 s( 1.36%)p72.58( 98.61%)d 0.02( 0.03%)
0.0000 -0.0001 0.1163 0.0077 0.0001
0.9920 -0.0098 0.0001 0.0453 -0.0025
0.0000 0.0000 0.0000 0.0159 0.0000
0.0000 0.0028 -0.0012
113. (1.93742) LP ( 3)Cl 33 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9997 -0.0126 0.0000 0.0009
0.0209 0.0000 0.0000
114. (1.97399) LP ( 1) N 35 s( 48.53%)p 1.06( 51.41%)d 0.00( 0.06%)
0.0008 0.6961 0.0285 0.0558 0.0007
0.7147 0.0140 0.0000 0.0000 -0.0033
0.0000 0.0000 0.0205 0.0119
115. (1.98965) LP ( 1)Cl 36 s( 78.71%)p 0.27( 21.24%)d 0.00( 0.06%)
0.0000 -0.0003 0.8871 0.0095 0.0000
-0.0216 0.0017 0.0002 -0.4601 -0.0147
0.0000 0.0000 0.0000 -0.0011 0.0000
0.0000 0.0211 0.0111
116. (1.95736) LP ( 2)Cl 36 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%)
0.0000 0.0001 0.0011 -0.0009 0.0001
0.9987 -0.0135 0.0000 -0.0449 -0.0018
0.0000 0.0000 0.0000 0.0181 0.0000
0.0000 -0.0008 0.0016
117. (1.93004) LP ( 3)Cl 36 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9997 -0.0111 0.0000 0.0011
0.0225 0.0000 0.0000
118. (1.98852) LP ( 1) F 37 s( 66.34%)p 0.51( 33.64%)d 0.00( 0.01%)
0.0002 0.8145 -0.0004 0.0902 -0.0010
-0.5729 -0.0079 0.0000 0.0000 0.0018
0.0000 0.0000 0.0103 0.0056
119. (1.97035) LP ( 2) F 37 s( 0.26%)p99.99( 99.70%)d 0.15( 0.04%)
0.0000 0.0511 0.0004 -0.9950 0.0024
-0.0841 -0.0006 0.0000 0.0000 -0.0194
0.0000 0.0000 0.0022 0.0006
120. (1.95148) LP ( 3) F 37 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9998 -0.0007 0.0000
-0.0004 0.0207 0.0000 0.0000
121. (1.97383) LP ( 1) N 39 s( 48.49%)p 1.06( 51.46%)d 0.00( 0.06%)
0.0008 0.6957 0.0283 0.0842 0.0016
-0.7122 -0.0140 0.0000 0.0000 0.0048
0.0000 0.0000 0.0202 0.0118
122. (1.97505) LP ( 1) N 41 s( 48.88%)p 1.04( 51.07%)d 0.00( 0.05%)
0.0008 0.6985 0.0295 0.0171 0.0000
0.7143 0.0143 0.0000 0.0000 -0.0011
0.0000 0.0000 0.0201 0.0118
123. (0.00447) RY*( 1) C 1 s( 6.92%)p13.21( 91.38%)d 0.25( 1.70%)
0.0000 0.0098 0.2629 0.0019 -0.6638
0.0156 -0.6878 0.0000 0.0000 0.0650
0.0000 0.0000 0.1123 -0.0116
124. (0.00248) RY*( 2) C 1 s( 0.00%)p 1.00( 98.72%)d 0.01( 1.28%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0561 0.9920 0.0000
-0.0460 0.1034 0.0000 0.0000
125. (0.00080) RY*( 3) C 1 s( 52.00%)p 0.85( 44.27%)d 0.07( 3.73%)
0.0000 0.0008 0.7211 0.0271 -0.3387
-0.0358 0.5710 0.0000 0.0000 -0.0131
0.0000 0.0000 -0.1859 -0.0501
126. (0.00032) RY*( 4) C 1 s( 33.11%)p 1.69( 55.89%)d 0.33( 11.00%)
0.0000 -0.0071 0.5754 -0.0315 0.6343
0.0397 -0.3925 0.0000 0.0000 0.2848
0.0000 0.0000 -0.1681 0.0253
127. (0.00002) RY*( 5) C 1 s( 2.20%)p 2.50( 5.49%)d42.05( 92.31%)
128. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%)
129. (0.00002) RY*( 7) C 1 s( 4.07%)p 0.70( 2.86%)d22.88( 93.07%)
130. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 1.19%)d83.07( 98.81%)
131. (0.00000) RY*( 9) C 1 s( 1.77%)p 0.15( 0.27%)d55.20( 97.96%)
132. (0.02003) RY*( 1) C 2 s( 7.68%)p11.95( 91.78%)d 0.07( 0.54%)
0.0000 0.0481 0.2729 0.0061 0.1146
0.0422 -0.9502 0.0000 0.0000 -0.0646
0.0000 0.0000 -0.0274 0.0218
133. (0.01028) RY*( 2) C 2 s( 0.16%)p99.99( 82.11%)d99.99( 17.73%)
0.0000 0.0357 0.0192 0.0407 -0.8956
0.0047 -0.1313 0.0000 0.0000 0.4050
0.0000 0.0000 0.1149 -0.0079
134. (0.00737) RY*( 3) C 2 s( 0.00%)p 1.00( 2.29%)d42.76( 97.71%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0378 -0.1464 0.0000
-0.0853 0.9848 0.0000 0.0000
135. (0.00332) RY*( 4) C 2 s( 1.62%)p11.39( 18.50%)d49.19( 79.88%)
0.0000 0.0093 0.1271 -0.0302 -0.4259
0.0042 0.0518 0.0000 0.0000 -0.8533
0.0000 0.0000 -0.2649 0.0229
136. (0.00105) RY*( 5) C 2 s( 0.00%)p 1.00( 78.21%)d 0.28( 21.79%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0468 0.8831 0.0000
-0.4581 0.0898 0.0000 0.0000
137. (0.00066) RY*( 6) C 2 s( 27.42%)p 0.09( 2.33%)d 2.56( 70.25%)
0.0000 0.0092 0.5235 0.0129 0.0169
0.0428 0.1450 0.0000 0.0000 -0.1728
0.0000 0.0000 0.8158 0.0848
138. (0.00021) RY*( 7) C 2 s( 63.35%)p 0.08( 5.35%)d 0.49( 31.30%)
0.0000 -0.0217 0.7956 -0.0059 0.0393
-0.0200 0.2270 0.0000 0.0000 0.2650
0.0000 0.0000 -0.4925 -0.0174
139. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 19.71%)d 4.07( 80.29%)
140. (0.00001) RY*( 9) C 2 s( 0.26%)p 0.08( 0.02%)d99.99( 99.72%)
141. (0.00195) RY*( 1) H 3 s( 99.84%)p 0.00( 0.16%)
0.0033 0.9992 0.0297 -0.0266 0.0000
142. (0.00007) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%)
143. (0.00003) RY*( 3) H 3 s( 0.27%)p99.99( 99.73%)
144. (0.00001) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%)
145. (0.00244) RY*( 1) O 4 s( 0.00%)p 1.00( 98.76%)d 0.01( 1.24%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0042 0.9938 0.0000
0.0063 -0.1113 0.0000 0.0000
146. (0.00234) RY*( 2) O 4 s( 1.03%)p94.82( 97.97%)d 0.97( 1.00%)
0.0000 0.0004 0.1016 -0.0043 -0.9817
0.0031 0.1264 0.0000 0.0000 0.0900
0.0000 0.0000 0.0430 0.0079
147. (0.00013) RY*( 3) O 4 s( 54.32%)p 0.84( 45.49%)d 0.00( 0.18%)
0.0000 0.0032 0.7370 -0.0006 0.1608
-0.0001 0.6551 0.0000 0.0000 0.0022
0.0000 0.0000 -0.0100 0.0413
148. (0.00005) RY*( 4) O 4 s( 40.63%)p 1.24( 50.58%)d 0.22( 8.79%)
149. (0.00001) RY*( 5) O 4 s( 0.26%)p 3.89( 0.99%)d99.99( 98.75%)
150. (0.00000) RY*( 6) O 4 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%)
151. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 1.35%)d73.11( 98.65%)
152. (0.00001) RY*( 8) O 4 s( 3.73%)p 1.24( 4.62%)d24.57( 91.65%)
153. (0.00000) RY*( 9) O 4 s( 0.01%)p46.62( 0.57%)d99.99( 99.42%)
154. (0.00138) RY*( 1) H 5 s( 99.41%)p 0.01( 0.59%)
0.0031 0.9970 -0.0547 -0.0540 0.0000
155. (0.00027) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 1.0000
156. (0.00004) RY*( 3) H 5 s( 0.51%)p99.99( 99.49%)
157. (0.00003) RY*( 4) H 5 s( 0.22%)p99.99( 99.78%)
158. (0.00163) RY*( 1) H 6 s( 99.39%)p 0.01( 0.61%)
0.0036 0.9969 0.0699 0.0350 0.0000
159. (0.00012) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 1.0000
160. (0.00004) RY*( 3) H 6 s( 0.11%)p99.99( 99.89%)
161. (0.00002) RY*( 4) H 6 s( 0.64%)p99.99( 99.36%)
162. (0.00800) RY*( 1) C 7 s( 17.80%)p 4.49( 79.91%)d 0.13( 2.29%)
0.0000 -0.0041 0.4219 0.0041 -0.3270
-0.0158 -0.8318 0.0000 0.0000 0.0004
0.0000 0.0000 0.1511 -0.0044
163. (0.00607) RY*( 2) C 7 s( 7.59%)p11.99( 91.06%)d 0.18( 1.35%)
0.0000 0.0034 0.2755 -0.0072 0.9246
0.0127 -0.2355 0.0000 0.0000 -0.0964
0.0000 0.0000 -0.0633 -0.0136
164. (0.00213) RY*( 3) C 7 s( 0.00%)p 1.00( 61.24%)d 0.63( 38.76%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0097 0.7825 0.0000
-0.5904 0.1974 0.0000 0.0000
165. (0.00135) RY*( 4) C 7 s( 74.01%)p 0.33( 24.31%)d 0.02( 1.68%)
0.0000 -0.0075 0.8602 0.0172 -0.1294
-0.0188 0.4751 0.0000 0.0000 0.1038
0.0000 0.0000 -0.0704 -0.0326
166. (0.00075) RY*( 5) C 7 s( 0.00%)p 1.00( 36.69%)d 1.73( 63.31%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0393 0.6044 0.0000
0.7955 -0.0148 0.0000 0.0000
167. (0.00014) RY*( 6) C 7 s( 0.07%)p43.65( 3.20%)d99.99( 96.73%)
0.0000 -0.0064 0.0263 0.0013 0.0766
-0.0321 0.1584 0.0000 0.0000 -0.2092
0.0000 0.0000 0.9607 -0.0223
168. (0.00010) RY*( 7) C 7 s( 0.36%)p 4.96( 1.77%)d99.99( 97.87%)
169. (0.00001) RY*( 8) C 7 s( 0.00%)p 1.00( 2.23%)d43.78( 97.77%)
170. (0.00001) RY*( 9) C 7 s( 0.17%)p 0.17( 0.03%)d99.99( 99.80%)
171. (0.00726) RY*( 1) C 8 s( 1.62%)p59.50( 96.22%)d 1.34( 2.17%)
0.0000 -0.0077 0.1269 -0.0218 0.7625
0.0035 0.6167 0.0000 0.0000 0.0513
0.0000 0.0000 0.1379 0.0044
172. (0.00578) RY*( 2) C 8 s( 5.52%)p16.66( 91.96%)d 0.46( 2.52%)
0.0000 0.0073 0.2348 0.0231 -0.6374
0.0221 0.7157 0.0000 0.0000 -0.0761
0.0000 0.0000 0.1392 -0.0043
173. (0.00321) RY*( 3) C 8 s( 0.00%)p 1.00( 99.27%)d 0.01( 0.73%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0256 0.9960 0.0000
-0.0841 -0.0144 0.0000 0.0000
174. (0.00068) RY*( 4) C 8 s( 91.32%)p 0.09( 8.00%)d 0.01( 0.68%)
0.0000 -0.0075 0.9556 0.0053 0.0512
0.0345 -0.2760 0.0000 0.0000 0.0421
0.0000 0.0000 0.0569 -0.0425
175. (0.00031) RY*( 5) C 8 s( 0.00%)p 1.00( 0.70%)d99.99( 99.30%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0083 0.0831 0.0000
0.9939 -0.0721 0.0000 0.0000
176. (0.00010) RY*( 6) C 8 s( 1.00%)p 1.78( 1.78%)d97.39( 97.23%)
177. (0.00005) RY*( 7) C 8 s( 0.22%)p10.57( 2.36%)d99.99( 97.42%)
178. (0.00000) RY*( 8) C 8 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%)
179. (0.00001) RY*( 9) C 8 s( 0.27%)p 0.02( 0.01%)d99.99( 99.73%)
180. (0.00424) RY*( 1) H 9 s( 99.86%)p 0.00( 0.14%)
0.0068 0.9993 0.0330 0.0180 0.0000
181. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%)
182. (0.00003) RY*( 3) H 9 s( 0.21%)p99.99( 99.79%)
183. (0.00003) RY*( 4) H 9 s( 0.12%)p99.99( 99.88%)
184. (0.00271) RY*( 1) H 10 s( 99.98%)p 0.00( 0.02%)
0.0032 0.9999 0.0006 -0.0154 0.0000
185. (0.00007) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%)
186. (0.00004) RY*( 3) H 10 s( 0.20%)p99.99( 99.80%)
187. (0.00003) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%)
188. (0.00643) RY*( 1) C 11 s( 6.44%)p13.92( 89.62%)d 0.61( 3.94%)
0.0000 -0.0030 0.2537 -0.0012 0.2501
-0.0208 -0.9128 0.0000 0.0000 -0.0503
0.0000 0.0000 0.1920 0.0004
189. (0.00464) RY*( 2) C 11 s( 1.37%)p70.89( 96.91%)d 1.26( 1.72%)
0.0000 -0.0034 0.1169 -0.0076 0.9393
0.0100 0.2944 0.0000 0.0000 -0.1306
0.0000 0.0000 -0.0116 -0.0080
190. (0.00249) RY*( 3) C 11 s( 0.00%)p 1.00( 10.85%)d 8.21( 89.15%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0353 -0.3276 0.0000
0.9419 -0.0657 0.0000 0.0000
191. (0.00074) RY*( 4) C 11 s( 90.54%)p 0.09( 7.81%)d 0.02( 1.65%)
0.0000 -0.0049 0.9515 0.0115 -0.1924
-0.0239 0.2009 0.0000 0.0000 -0.0704
0.0000 0.0000 -0.0724 -0.0797
192. (0.00048) RY*( 5) C 11 s( 0.00%)p 1.00( 88.48%)d 0.13( 11.52%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0042 0.9406 0.0000
0.3319 0.0711 0.0000 0.0000
193. (0.00010) RY*( 6) C 11 s( 0.10%)p38.63( 3.93%)d99.99( 95.97%)
194. (0.00005) RY*( 7) C 11 s( 0.81%)p 2.48( 2.00%)d99.99( 97.19%)
195. (0.00001) RY*( 8) C 11 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%)
196. (0.00001) RY*( 9) C 11 s( 0.75%)p 0.01( 0.01%)d99.99( 99.24%)
197. (0.00724) RY*( 1) C 12 s( 0.74%)p99.99( 96.79%)d 3.32( 2.47%)
0.0000 -0.0022 0.0861 0.0086 -0.1690
-0.0036 0.9692 0.0000 0.0000 -0.0058
0.0000 0.0000 0.1569 -0.0016
198. (0.00618) RY*( 2) C 12 s( 0.00%)p 1.00( 98.66%)d 0.01( 1.34%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0209 0.9931 0.0000
-0.1054 0.0480 0.0000 0.0000
199. (0.00354) RY*( 3) C 12 s( 3.21%)p28.18( 90.44%)d 1.98( 6.35%)
0.0000 -0.0062 0.1790 -0.0034 0.9419
0.0058 0.1307 0.0000 0.0000 0.2231
0.0000 0.0000 0.1173 -0.0050
200. (0.00090) RY*( 4) C 12 s( 94.84%)p 0.04( 4.19%)d 0.01( 0.97%)
0.0000 -0.0010 0.9739 0.0055 -0.1749
0.0024 -0.1059 0.0000 0.0000 0.0534
0.0000 0.0000 -0.0674 -0.0483
201. (0.00045) RY*( 5) C 12 s( 0.00%)p 1.00( 1.01%)d98.26( 98.99%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0104 0.0998 0.0000
0.9888 0.1102 0.0000 0.0000
202. (0.00029) RY*( 6) C 12 s( 0.89%)p 5.01( 4.44%)d99.99( 94.68%)
0.0000 -0.0021 0.0941 -0.0289 0.2077
0.0001 0.0198 0.0000 0.0000 -0.9729
0.0000 0.0000 0.0153 0.0022
203. (0.00027) RY*( 7) C 12 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0090 -0.0592 0.0000
-0.1045 0.9927 0.0000 0.0000
204. (0.00013) RY*( 8) C 12 s( 0.14%)p29.46( 4.25%)d99.99( 95.60%)
0.0000 0.0043 0.0377 0.0015 -0.1006
0.0346 -0.1766 0.0000 0.0000 -0.0059
0.0000 0.0000 0.9641 0.1627
205. (0.00001) RY*( 9) C 12 s( 0.26%)p 0.33( 0.08%)d99.99( 99.66%)
206. (0.00836) RY*( 1) C 13 s( 0.69%)p99.99( 98.06%)d 1.79( 1.24%)
0.0000 0.0019 0.0833 -0.0106 -0.0308
0.0021 -0.9897 0.0000 0.0000 -0.0044
0.0000 0.0000 0.1111 0.0089
207. (0.00369) RY*( 2) C 13 s( 0.00%)p 1.00( 61.13%)d 0.64( 38.87%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0303 0.7813 0.0000
0.6191 -0.0735 0.0000 0.0000
208. (0.00330) RY*( 3) C 13 s( 0.49%)p99.99( 94.86%)d 9.57( 4.65%)
0.0000 -0.0034 0.0696 -0.0102 -0.9736
0.0003 0.0240 0.0000 0.0000 0.1898
0.0000 0.0000 -0.1024 0.0024
209. (0.00115) RY*( 4) C 13 s( 0.00%)p 1.00( 32.60%)d 2.07( 67.40%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0195 -0.5706 0.0000
0.7569 0.3180 0.0000 0.0000
210. (0.00105) RY*( 5) C 13 s( 98.12%)p 0.01( 1.10%)d 0.01( 0.79%)
0.0000 -0.0028 0.9905 0.0044 0.0743
0.0069 0.0733 0.0000 0.0000 -0.0260
0.0000 0.0000 -0.0657 -0.0535
211. (0.00026) RY*( 6) C 13 s( 0.00%)p 1.00( 3.98%)d24.11( 96.01%)
0.0000 0.0005 0.0051 -0.0234 0.1974
0.0011 -0.0178 0.0000 0.0000 0.9763
0.0000 0.0000 -0.0672 -0.0492
212. (0.00018) RY*( 7) C 13 s( 0.00%)p 1.00( 6.40%)d14.61( 93.60%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0109 0.2528 0.0000
-0.2063 0.9452 0.0000 0.0000
213. (0.00014) RY*( 8) C 13 s( 0.48%)p 4.42( 2.13%)d99.99( 97.38%)
0.0000 -0.0005 0.0695 0.0037 -0.0774
-0.0365 0.1184 0.0000 0.0000 0.0895
0.0000 0.0000 0.9786 0.0905
214. (0.00001) RY*( 9) C 13 s( 0.31%)p 0.18( 0.05%)d99.99( 99.64%)
215. (0.01201) RY*( 1) C 14 s( 3.67%)p26.23( 96.18%)d 0.04( 0.15%)
0.0000 0.0398 0.1873 -0.0011 0.1866
0.0322 -0.9623 0.0000 0.0000 -0.0147
0.0000 0.0000 -0.0141 0.0334
216. (0.00542) RY*( 2) C 14 s( 0.10%)p99.99( 96.46%)d32.88( 3.44%)
0.0000 0.0101 0.0307 0.0076 -0.9648
-0.0002 -0.1833 0.0000 0.0000 0.1806
0.0000 0.0000 -0.0400 -0.0132
217. (0.00331) RY*( 3) C 14 s( 0.00%)p 1.00( 87.41%)d 0.14( 12.59%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0019 0.9349 0.0000
-0.0857 -0.3443 0.0000 0.0000
218. (0.00218) RY*( 4) C 14 s( 0.00%)p 1.00( 8.60%)d10.62( 91.40%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0337 0.2914 0.0000
-0.3671 0.8827 0.0000 0.0000
219. (0.00172) RY*( 5) C 14 s( 24.43%)p 0.12( 2.98%)d 2.97( 72.59%)
0.0000 0.0030 0.4943 0.0222 0.1295
0.0264 0.1088 0.0000 0.0000 0.7912
0.0000 0.0000 0.3044 0.0854
220. (0.00148) RY*( 6) C 14 s( 39.57%)p 0.07( 2.90%)d 1.45( 57.53%)
0.0000 0.0031 0.6290 -0.0224 -0.1300
0.0256 0.1046 0.0000 0.0000 -0.5811
0.0000 0.0000 0.4705 0.1273
221. (0.00066) RY*( 7) C 14 s( 0.00%)p 1.00( 4.11%)d23.34( 95.89%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0121 0.2023 0.0000
0.9259 0.3188 0.0000 0.0000
222. (0.00035) RY*( 8) C 14 s( 32.43%)p 0.06( 1.81%)d 2.03( 65.76%)
0.0000 -0.0184 0.5692 -0.0013 0.0219
-0.0644 0.1162 0.0000 0.0000 -0.0495
0.0000 0.0000 -0.7759 -0.2306
223. (0.00002) RY*( 9) C 14 s( 0.10%)p 1.54( 0.15%)d99.99( 99.75%)
224. (0.00964) RY*( 1) C 15 s( 5.28%)p17.88( 94.47%)d 0.05( 0.25%)
0.0000 0.0016 0.2298 0.0005 -0.2304
0.0018 -0.9442 0.0000 0.0000 -0.0083
0.0000 0.0000 0.0430 -0.0239
225. (0.00760) RY*( 2) C 15 s( 0.03%)p99.99( 96.50%)d99.99( 3.46%)
0.0000 -0.0052 0.0177 0.0106 -0.9521
-0.0139 0.2415 0.0000 0.0000 -0.1584
0.0000 0.0000 0.0926 0.0307
226. (0.00235) RY*( 3) C 15 s( 0.00%)p 1.00( 48.01%)d 1.08( 51.99%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0120 0.6928 0.0000
-0.1583 0.7034 0.0000 0.0000
227. (0.00174) RY*( 4) C 15 s( 0.00%)p 1.00( 8.75%)d10.43( 91.25%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0308 0.2941 0.0000
0.9523 -0.0749 0.0000 0.0000
228. (0.00115) RY*( 5) C 15 s( 8.86%)p 0.13( 1.19%)d10.15( 89.95%)
0.0000 0.0095 0.2975 -0.0228 -0.0158
-0.0425 0.0965 0.0000 0.0000 0.6804
0.0000 0.0000 0.6486 0.1261
229. (0.00076) RY*( 6) C 15 s( 77.17%)p 0.05( 3.84%)d 0.25( 19.00%)
0.0000 -0.0092 0.8784 0.0031 0.0191
0.0199 0.1939 0.0000 0.0000 0.0094
0.0000 0.0000 -0.4121 -0.1416
230. (0.00043) RY*( 7) C 15 s( 8.58%)p 0.51( 4.39%)d10.14( 87.03%)
0.0000 0.0127 0.2927 0.0160 0.1989
-0.0405 0.0495 0.0000 0.0000 -0.7114
0.0000 0.0000 0.5672 0.2058
231. (0.00030) RY*( 8) C 15 s( 0.00%)p 1.00( 43.35%)d 1.31( 56.65%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0083 -0.6584 0.0000
0.2592 0.7066 0.0000 0.0000
232. (0.00002) RY*( 9) C 15 s( 0.21%)p 0.41( 0.08%)d99.99( 99.71%)
233. (0.00764) RY*( 1) C 16 s( 5.43%)p17.29( 93.89%)d 0.13( 0.68%)
0.0000 -0.0044 0.2330 -0.0118 0.5627
0.0144 0.7886 0.0000 0.0000 0.0114
0.0000 0.0000 0.0812 -0.0098
234. (0.00511) RY*( 2) C 16 s( 5.45%)p16.95( 92.34%)d 0.41( 2.21%)
0.0000 0.0030 0.2334 0.0190 -0.8180
0.0155 0.5037 0.0000 0.0000 -0.0872
0.0000 0.0000 0.1203 0.0053
235. (0.00344) RY*( 3) C 16 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0127 0.9971 0.0000
-0.0722 -0.0196 0.0000 0.0000
236. (0.00071) RY*( 4) C 16 s( 88.25%)p 0.11( 9.91%)d 0.02( 1.85%)
0.0000 -0.0060 0.9394 -0.0081 0.0602
0.0276 -0.3076 0.0000 0.0000 -0.0090
0.0000 0.0000 -0.1330 -0.0267
237. (0.00055) RY*( 5) C 16 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0214 0.0718 0.0000
0.9966 -0.0346 0.0000 0.0000
238. (0.00009) RY*( 6) C 16 s( 0.17%)p18.76( 3.27%)d99.99( 96.56%)
239. (0.00007) RY*( 7) C 16 s( 0.39%)p 1.96( 0.77%)d99.99( 98.84%)
240. (0.00001) RY*( 8) C 16 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%)
241. (0.00001) RY*( 9) C 16 s( 0.26%)p 0.50( 0.13%)d99.99( 99.61%)
242. (0.00245) RY*( 1) H 17 s( 99.84%)p 0.00( 0.16%)
0.0044 0.9992 0.0165 0.0363 0.0000
243. (0.00008) RY*( 2) H 17 s( 0.02%)p99.99( 99.98%)
244. (0.00007) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%)
245. (0.00004) RY*( 4) H 17 s( 0.33%)p99.99( 99.67%)
246. (0.00442) RY*( 1) H 18 s( 99.51%)p 0.00( 0.49%)
0.0100 0.9975 -0.0085 -0.0691 0.0000
247. (0.00007) RY*( 2) H 18 s( 0.30%)p99.99( 99.70%)
248. (0.00006) RY*( 3) H 18 s( 0.00%)p 1.00(100.00%)
249. (0.00005) RY*( 4) H 18 s( 0.37%)p99.99( 99.63%)
250. (0.00704) RY*( 1) C 19 s( 0.00%)p 1.00( 99.17%)d 0.01( 0.83%)
0.0000 0.0023 -0.0020 -0.0096 0.8255
0.0131 0.5568 0.0000 0.0000 -0.0535
0.0000 0.0000 -0.0734 -0.0026
251. (0.00655) RY*( 2) C 19 s( 3.59%)p26.11( 93.81%)d 0.72( 2.60%)
0.0000 0.0005 0.1896 -0.0058 0.5496
-0.0160 -0.7973 0.0000 0.0000 -0.0417
0.0000 0.0000 0.1556 0.0045
252. (0.00177) RY*( 3) C 19 s( 0.00%)p 1.00( 61.91%)d 0.62( 38.09%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0198 0.7866 0.0000
0.6166 0.0250 0.0000 0.0000
253. (0.00106) RY*( 4) C 19 s( 0.00%)p 1.00( 37.45%)d 1.67( 62.55%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0277 -0.6113 0.0000
0.7834 -0.1090 0.0000 0.0000
254. (0.00051) RY*( 5) C 19 s( 90.61%)p 0.05( 4.37%)d 0.06( 5.01%)
0.0000 -0.0076 0.9519 0.0108 -0.1173
-0.0266 0.1708 0.0000 0.0000 -0.1836
0.0000 0.0000 0.0811 -0.0992
255. (0.00014) RY*( 6) C 19 s( 3.53%)p 0.10( 0.35%)d27.25( 96.12%)
0.0000 -0.0022 0.1878 -0.0329 0.0482
-0.0008 0.0101 0.0000 0.0000 0.9708
0.0000 0.0000 -0.0856 -0.1073
256. (0.00009) RY*( 7) C 19 s( 0.56%)p 4.55( 2.56%)d99.99( 96.88%)
257. (0.00001) RY*( 8) C 19 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%)
258. (0.00001) RY*( 9) C 19 s( 1.71%)p 0.00( 0.00%)d57.39( 98.28%)
259. (0.00743) RY*( 1) C 20 s( 5.61%)p16.59( 93.03%)d 0.24( 1.37%)
0.0000 0.0041 0.2367 0.0040 -0.2251
-0.0071 0.9378 0.0000 0.0000 0.0068
0.0000 0.0000 0.1167 -0.0044
260. (0.00457) RY*( 2) C 20 s( 0.00%)p 1.00( 94.13%)d 0.06( 5.87%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0237 0.9699 0.0000
-0.2226 0.0956 0.0000 0.0000
261. (0.00434) RY*( 3) C 20 s( 2.06%)p44.65( 92.05%)d 2.86( 5.89%)
0.0000 -0.0088 0.1433 0.0045 0.9438
0.0101 0.1718 0.0000 0.0000 0.1996
0.0000 0.0000 0.1381 -0.0038
262. (0.00070) RY*( 4) C 20 s( 90.13%)p 0.08( 6.81%)d 0.03( 3.06%)
0.0000 -0.0012 0.9494 0.0041 -0.0939
-0.0009 -0.2434 0.0000 0.0000 0.0793
0.0000 0.0000 -0.1558 -0.0053
263. (0.00044) RY*( 5) C 20 s( 0.00%)p 1.00( 3.71%)d25.98( 96.29%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0147 0.1920 0.0000
0.9463 0.2596 0.0000 0.0000
264. (0.00027) RY*( 6) C 20 s( 0.86%)p 4.97( 4.27%)d99.99( 94.87%)
0.0000 -0.0024 0.0927 -0.0264 0.1996
-0.0041 0.0466 0.0000 0.0000 -0.9665
0.0000 0.0000 -0.1206 -0.0065
265. (0.00024) RY*( 7) C 20 s( 0.00%)p 1.00( 2.22%)d44.03( 97.78%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0116 -0.1486 0.0000
-0.2333 0.9609 0.0000 0.0000
266. (0.00018) RY*( 8) C 20 s( 1.35%)p 2.98( 4.01%)d70.24( 94.64%)
0.0000 -0.0002 0.1161 -0.0019 -0.0983
0.0347 -0.1711 0.0000 0.0000 -0.1379
0.0000 0.0000 0.9621 0.0428
267. (0.00002) RY*( 9) C 20 s( 0.08%)p 0.23( 0.02%)d99.99( 99.90%)
268. (0.01186) RY*( 1) C 21 s( 1.26%)p78.11( 98.34%)d 0.32( 0.40%)
0.0000 -0.0022 0.1122 -0.0073 0.0861
-0.0131 -0.9878 0.0000 0.0000 0.0230
0.0000 0.0000 0.0568 -0.0159
269. (0.00735) RY*( 2) C 21 s( 0.12%)p99.99( 97.77%)d18.26( 2.12%)
0.0000 -0.0071 0.0333 0.0105 -0.9851
-0.0026 -0.0842 0.0000 0.0000 -0.1433
0.0000 0.0000 0.0242 0.0087
270. (0.00340) RY*( 3) C 21 s( 0.00%)p 1.00( 77.50%)d 0.29( 22.50%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0129 0.8802 0.0000
0.0293 0.4735 0.0000 0.0000
271. (0.00158) RY*( 4) C 21 s( 0.00%)p 1.00( 2.22%)d44.00( 97.78%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0366 0.1445 0.0000
0.9337 -0.3255 0.0000 0.0000
272. (0.00120) RY*( 5) C 21 s( 81.50%)p 0.01( 0.77%)d 0.22( 17.73%)
0.0000 -0.0081 0.9027 0.0096 0.0242
0.0154 0.0823 0.0000 0.0000 -0.0783
0.0000 0.0000 -0.3904 -0.1369
273. (0.00079) RY*( 6) C 21 s( 0.17%)p13.04( 2.22%)d99.99( 97.61%)
0.0000 0.0032 0.0412 0.0278 0.1460
-0.0074 0.0093 0.0000 0.0000 -0.9474
0.0000 0.0000 0.2686 0.0798
274. (0.00046) RY*( 7) C 21 s( 16.88%)p 0.08( 1.30%)d 4.85( 81.82%)
0.0000 0.0143 0.4106 0.0042 -0.0115
-0.0588 0.0967 0.0000 0.0000 0.2727
0.0000 0.0000 0.8309 0.2311
275. (0.00035) RY*( 8) C 21 s( 0.00%)p 1.00( 20.43%)d 3.90( 79.57%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0050 -0.4519 0.0000
0.3550 0.8183 0.0000 0.0000
276. (0.00002) RY*( 9) C 21 s( 0.18%)p 0.44( 0.08%)d99.99( 99.74%)
277. (0.00951) RY*( 1) C 22 s( 3.04%)p31.85( 96.81%)d 0.05( 0.15%)
0.0000 0.0032 0.1743 0.0026 -0.1178
0.0037 0.9768 0.0000 0.0000 0.0165
0.0000 0.0000 0.0255 -0.0235
278. (0.00690) RY*( 2) C 22 s( 1.04%)p91.24( 95.22%)d 3.58( 3.74%)
0.0000 -0.0035 0.1021 -0.0135 0.9704
0.0077 0.1009 0.0000 0.0000 -0.1839
0.0000 0.0000 0.0567 0.0192
279. (0.00274) RY*( 3) C 22 s( 0.00%)p 1.00( 72.73%)d 0.37( 27.27%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0097 0.8528 0.0000
0.0318 -0.5212 0.0000 0.0000
280. (0.00124) RY*( 4) C 22 s( 0.00%)p 1.00( 6.32%)d14.83( 93.68%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0306 -0.2495 0.0000
0.9014 -0.3525 0.0000 0.0000
281. (0.00100) RY*( 5) C 22 s( 59.59%)p 0.07( 3.88%)d 0.61( 36.53%)
0.0000 -0.0078 0.7719 -0.0172 -0.1363
-0.0199 -0.1395 0.0000 0.0000 -0.4846
0.0000 0.0000 -0.3441 -0.1100
282. (0.00063) RY*( 6) C 22 s( 19.51%)p 0.13( 2.46%)d 4.00( 78.03%)
0.0000 -0.0031 0.4417 0.0208 0.1372
0.0032 -0.0730 0.0000 0.0000 0.8539
0.0000 0.0000 -0.2134 -0.0753
283. (0.00048) RY*( 7) C 22 s( 16.76%)p 0.12( 2.04%)d 4.84( 81.20%)
0.0000 0.0142 0.4092 -0.0087 -0.0827
0.0576 -0.1007 0.0000 0.0000 0.0310
0.0000 0.0000 0.8688 0.2371
284. (0.00036) RY*( 8) C 22 s( 0.00%)p 1.00( 21.06%)d 3.75( 78.94%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0028 0.4589 0.0000
0.4308 0.7771 0.0000 0.0000
285. (0.00003) RY*( 9) C 22 s( 0.16%)p 0.42( 0.07%)d99.99( 99.77%)
286. (0.01356) RY*( 1) C 23 s( 6.69%)p13.90( 93.04%)d 0.04( 0.27%)
0.0000 0.0362 0.2561 0.0033 -0.0433
-0.0409 0.9627 0.0000 0.0000 -0.0230
0.0000 0.0000 0.0221 0.0414
287. (0.00757) RY*( 2) C 23 s( 0.81%)p99.99( 97.94%)d 1.55( 1.26%)
0.0000 0.0117 0.0891 -0.0033 0.9892
0.0114 0.0256 0.0000 0.0000 0.0628
0.0000 0.0000 -0.0876 -0.0304
288. (0.00293) RY*( 3) C 23 s( 0.00%)p 1.00( 75.00%)d 0.33( 25.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0155 0.8659 0.0000
0.2924 0.4056 0.0000 0.0000
289. (0.00244) RY*( 4) C 23 s( 0.00%)p 1.00( 6.11%)d15.36( 93.89%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0424 -0.2436 0.0000
-0.4597 0.8530 0.0000 0.0000
290. (0.00189) RY*( 5) C 23 s( 0.47%)p 0.86( 0.40%)d99.99( 99.13%)
0.0000 -0.0049 0.0682 0.0319 0.0387
0.0199 -0.0332 0.0000 0.0000 -0.9762
0.0000 0.0000 -0.1937 -0.0278
291. (0.00091) RY*( 6) C 23 s( 16.54%)p 0.16( 2.70%)d 4.88( 80.76%)
0.0000 0.0113 0.4065 0.0044 0.0596
-0.0596 -0.1411 0.0000 0.0000 -0.1424
0.0000 0.0000 0.8592 0.2215
292. (0.00043) RY*( 7) C 23 s( 75.66%)p 0.08( 6.28%)d 0.24( 18.07%)
0.0000 -0.0157 0.8697 -0.0039 -0.1196
0.0365 -0.2171 0.0000 0.0000 0.1430
0.0000 0.0000 -0.3799 -0.1261
293. (0.00039) RY*( 8) C 23 s( 0.00%)p 1.00( 19.06%)d 4.25( 80.94%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0101 -0.4365 0.0000
0.8379 0.3274 0.0000 0.0000
294. (0.00002) RY*( 9) C 23 s( 0.12%)p 1.38( 0.16%)d99.99( 99.72%)
295. (0.00600) RY*( 1) C 24 s( 6.13%)p15.17( 93.03%)d 0.14( 0.84%)
0.0000 0.0011 0.2476 0.0058 -0.0393
0.0067 0.9637 0.0000 0.0000 -0.0172
0.0000 0.0000 0.0898 0.0082
296. (0.00488) RY*( 2) C 24 s( 1.56%)p63.01( 98.12%)d 0.21( 0.33%)
0.0000 0.0012 0.1248 0.0195 -0.9876
-0.0020 -0.0743 0.0000 0.0000 -0.0563
0.0000 0.0000 0.0092 0.0015
297. (0.00228) RY*( 3) C 24 s( 0.00%)p 1.00( 84.88%)d 0.18( 15.12%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0333 0.9207 0.0000
-0.3886 -0.0142 0.0000 0.0000
298. (0.00075) RY*( 4) C 24 s( 91.55%)p 0.08( 7.63%)d 0.01( 0.81%)
0.0000 -0.0054 0.9568 -0.0081 0.1397
0.0196 -0.2374 0.0000 0.0000 -0.0267
0.0000 0.0000 -0.0279 -0.0815
299. (0.00055) RY*( 5) C 24 s( 0.00%)p 1.00( 14.89%)d 5.72( 85.11%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0212 0.3853 0.0000
0.9153 -0.1151 0.0000 0.0000
300. (0.00012) RY*( 6) C 24 s( 0.07%)p 6.08( 0.41%)d99.99( 99.52%)
0.0000 -0.0040 0.0258 0.0309 -0.0371
0.0146 -0.0400 0.0000 0.0000 0.8513
0.0000 0.0000 0.5108 -0.0975
301. (0.00009) RY*( 7) C 24 s( 0.03%)p30.44( 0.93%)d99.99( 99.04%)
302. (0.00001) RY*( 8) C 24 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%)
303. (0.00001) RY*( 9) C 24 s( 0.69%)p 0.16( 0.11%)d99.99( 99.20%)
304. (0.00214) RY*( 1) H 25 s( 99.21%)p 0.01( 0.79%)
0.0054 0.9960 0.0554 0.0695 0.0000
305. (0.00007) RY*( 2) H 25 s( 0.00%)p 1.00(100.00%)
306. (0.00005) RY*( 3) H 25 s( 0.90%)p99.99( 99.10%)
307. (0.00003) RY*( 4) H 25 s( 0.07%)p99.99( 99.93%)
308. (0.01217) RY*( 1) C 26 s( 3.67%)p26.20( 96.14%)d 0.05( 0.19%)
0.0000 0.0196 0.1906 -0.0018 -0.3970
-0.0358 0.8958 0.0000 0.0000 -0.0121
0.0000 0.0000 -0.0041 0.0415
309. (0.00639) RY*( 2) C 26 s( 1.14%)p85.38( 97.57%)d 1.12( 1.28%)
0.0000 0.0355 0.1008 -0.0239 0.9107
-0.0097 0.3816 0.0000 0.0000 0.1072
0.0000 0.0000 0.0304 0.0202
310. (0.00244) RY*( 3) C 26 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0378 0.0036 0.0000
-0.2955 0.9546 0.0000 0.0000
311. (0.00216) RY*( 4) C 26 s( 0.00%)p 1.00( 62.31%)d 0.60( 37.69%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0439 0.7881 0.0000
0.5868 0.1804 0.0000 0.0000
312. (0.00178) RY*( 5) C 26 s( 0.01%)p99.99( 1.43%)d99.99( 98.56%)
0.0000 0.0005 0.0101 -0.0310 -0.1082
-0.0157 -0.0377 0.0000 0.0000 0.9463
0.0000 0.0000 0.2992 0.0225
313. (0.00135) RY*( 6) C 26 s( 5.81%)p 0.16( 0.92%)d16.06( 93.27%)
0.0000 0.0135 0.2406 -0.0003 -0.0008
-0.0699 -0.0659 0.0000 0.0000 -0.2928
0.0000 0.0000 0.8873 0.2443
314. (0.00029) RY*( 7) C 26 s( 89.17%)p 0.05( 4.35%)d 0.07( 6.48%)
0.0000 -0.0093 0.9443 -0.0051 -0.0159
0.0215 -0.2067 0.0000 0.0000 0.0586
0.0000 0.0000 -0.2476 -0.0098
315. (0.00003) RY*( 8) C 26 s( 0.00%)p 1.00( 37.74%)d 1.65( 62.26%)
316. (0.00001) RY*( 9) C 26 s( 0.48%)p 0.24( 0.11%)d99.99( 99.41%)
317. (0.00455) RY*( 1) C 27 s( 0.03%)p99.99( 99.01%)d29.90( 0.95%)
0.0000 0.0074 0.0162 0.0170 0.4378
-0.0034 0.8934 0.0000 0.0000 0.0602
0.0000 0.0000 0.0768 -0.0046
318. (0.00085) RY*( 2) C 27 s( 0.00%)p 1.00( 97.11%)d 0.03( 2.89%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0372 0.9847 0.0000
0.1578 -0.0631 0.0000 0.0000
319. (0.00063) RY*( 3) C 27 s( 20.31%)p 3.86( 78.41%)d 0.06( 1.28%)
0.0000 0.0009 0.4507 -0.0447 0.7902
0.0364 -0.3953 0.0000 0.0000 -0.0763
0.0000 0.0000 0.0663 -0.0508
320. (0.00014) RY*( 4) C 27 s( 69.54%)p 0.23( 15.68%)d 0.21( 14.78%)
0.0000 -0.0051 0.8339 0.0050 -0.3524
-0.0128 0.1802 0.0000 0.0000 0.1026
0.0000 0.0000 -0.3525 -0.1139
321. (0.00002) RY*( 5) C 27 s( 0.14%)p11.33( 1.64%)d99.99( 98.22%)
322. (0.00002) RY*( 6) C 27 s( 0.00%)p 1.00( 1.71%)d57.35( 98.29%)
323. (0.00002) RY*( 7) C 27 s( 7.15%)p 0.73( 5.24%)d12.26( 87.62%)
324. (0.00000) RY*( 8) C 27 s( 0.00%)p 1.00( 1.35%)d73.13( 98.65%)
325. (0.00000) RY*( 9) C 27 s( 2.85%)p 0.08( 0.23%)d34.03( 96.92%)
326. (0.00080) RY*( 1) H 28 s( 98.42%)p 0.02( 1.58%)
0.0047 0.9921 0.0548 0.1131 0.0000
327. (0.00012) RY*( 2) H 28 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 1.0000
328. (0.00003) RY*( 3) H 28 s( 1.43%)p68.84( 98.57%)
329. (0.00004) RY*( 4) H 28 s( 0.30%)p99.99( 99.70%)
330. (0.00098) RY*( 1) H 29 s( 98.11%)p 0.02( 1.89%)
0.0056 0.9905 -0.1353 -0.0248 0.0000
331. (0.00010) RY*( 2) H 29 s( 0.00%)p 1.00(100.00%)
332. (0.00005) RY*( 3) H 29 s( 0.07%)p99.99( 99.93%)
333. (0.00002) RY*( 4) H 29 s( 1.98%)p49.49( 98.02%)
334. (0.00167) RY*( 1) F 30 s( 0.00%)p 1.00( 96.53%)d 0.04( 3.47%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0014 0.9825 0.0000
0.0276 -0.1842 0.0000 0.0000
335. (0.00125) RY*( 2) F 30 s( 0.30%)p99.99( 96.55%)d10.62( 3.15%)
0.0000 -0.0001 0.0545 -0.0031 0.9824
0.0006 0.0184 0.0000 0.0000 -0.1767
0.0000 0.0000 -0.0166 -0.0056
336. (0.00019) RY*( 3) F 30 s( 46.99%)p 1.10( 51.57%)d 0.03( 1.44%)
0.0000 -0.0042 0.6855 0.0031 -0.0368
-0.0023 0.7172 0.0000 0.0000 0.0814
0.0000 0.0000 -0.0279 0.0836
337. (0.00004) RY*( 4) F 30 s( 46.59%)p 0.95( 44.11%)d 0.20( 9.30%)
338. (0.00001) RY*( 5) F 30 s( 0.49%)p 6.98( 3.42%)d99.99( 96.08%)
339. (0.00000) RY*( 6) F 30 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%)
340. (0.00001) RY*( 7) F 30 s( 5.57%)p 0.65( 3.63%)d16.29( 90.80%)
341. (0.00000) RY*( 8) F 30 s( 0.00%)p 1.00( 3.44%)d28.07( 96.56%)
342. (0.00000) RY*( 9) F 30 s( 0.07%)p11.97( 0.86%)d99.99( 99.07%)
343. (0.00172) RY*( 1) F 31 s( 0.00%)p 1.00( 96.30%)d 0.04( 3.70%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0020 0.9813 0.0000
0.0307 -0.1899 0.0000 0.0000
344. (0.00133) RY*( 2) F 31 s( 0.02%)p99.99( 97.60%)d99.99( 2.39%)
0.0000 -0.0006 0.0125 -0.0021 0.9879
-0.0001 0.0084 0.0000 0.0000 -0.1528
0.0000 0.0000 -0.0216 0.0070
345. (0.00017) RY*( 3) F 31 s( 36.42%)p 1.72( 62.71%)d 0.02( 0.86%)
0.0000 -0.0049 0.6035 0.0018 -0.0047
-0.0035 0.7919 0.0000 0.0000 0.0622
0.0000 0.0000 0.0240 0.0648
346. (0.00007) RY*( 4) F 31 s( 41.99%)p 0.68( 28.69%)d 0.70( 29.32%)
347. (0.00001) RY*( 5) F 31 s( 17.15%)p 0.47( 8.09%)d 4.36( 74.76%)
348. (0.00001) RY*( 6) F 31 s( 2.76%)p 1.07( 2.95%)d34.10( 94.28%)
349. (0.00000) RY*( 7) F 31 s( 0.00%)p 1.00( 3.66%)d26.36( 96.34%)
350. (0.00000) RY*( 8) F 31 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%)
351. (0.00001) RY*( 9) F 31 s( 1.68%)p 0.06( 0.10%)d58.60( 98.23%)
352. (0.00325) RY*( 1)Cl 32 s( 0.00%)p 1.00( 42.10%)d 1.38( 57.90%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0075 -0.6488 0.0000 -0.1409
0.7478 0.0000 0.0000
353. (0.00127) RY*( 2)Cl 32 s( 0.66%)p98.60( 64.71%)d52.76( 34.63%)
0.0000 0.0000 0.0001 0.0810 0.0000
-0.0010 -0.7960 0.0000 0.0079 -0.1158
0.0000 0.0000 0.0000 0.5462 0.0000
0.0000 -0.2118 0.0557
354. (0.00062) RY*( 3)Cl 32 s( 17.23%)p 0.73( 12.62%)d 4.07( 70.15%)
0.0000 0.0000 -0.0063 0.4150 0.0000
-0.0128 -0.0694 0.0000 0.0398 -0.3458
0.0000 0.0000 0.0000 -0.5032 0.0000
0.0000 -0.6226 0.2463
355. (0.00012) RY*( 4)Cl 32 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0061 0.0913 0.0000 0.9612
0.2602 0.0000 0.0000
356. (0.00011) RY*( 5)Cl 32 s( 41.36%)p 0.67( 27.72%)d 0.75( 30.92%)
0.0000 0.0000 0.0132 0.6430 0.0000
0.0144 0.1939 0.0000 -0.0719 0.4840
0.0000 0.0000 0.0000 0.2792 0.0000
0.0000 0.0940 0.4716
357. (0.00012) RY*( 6)Cl 32 s( 2.85%)p11.37( 32.39%)d22.72( 64.75%)
0.0000 0.0000 0.0086 0.1686 0.0000
-0.0136 -0.5447 0.0000 -0.0490 0.1571
0.0000 0.0000 0.0000 -0.5711 0.0000
0.0000 0.5646 0.0510
358. (0.00005) RY*( 7)Cl 32 s( 0.06%)p99.99( 51.60%)d99.99( 48.35%)
359. (0.00004) RY*( 8)Cl 32 s( 37.76%)p 0.31( 11.86%)d 1.33( 50.38%)
360. (0.00000) RY*( 9)Cl 32 s( 0.00%)p 1.00( 57.10%)d 0.75( 42.90%)
361. (0.00270) RY*( 1)Cl 33 s( 0.00%)p 1.00( 40.41%)d 1.47( 59.59%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0077 0.6357 0.0000 -0.1462
0.7580 0.0000 0.0000
362. (0.00128) RY*( 2)Cl 33 s( 0.25%)p99.99( 53.51%)d99.99( 46.24%)
0.0000 0.0000 0.0019 0.0501 0.0000
-0.0038 0.7296 0.0000 0.0029 0.0517
0.0000 0.0000 0.0000 0.6683 0.0000
0.0000 -0.1248 -0.0132
363. (0.00046) RY*( 3)Cl 33 s( 0.02%)p99.99( 10.11%)d99.99( 89.88%)
0.0000 0.0000 0.0135 0.0009 0.0000
-0.0098 0.0634 0.0000 0.0707 -0.3032
0.0000 0.0000 0.0000 0.1205 0.0000
0.0000 0.9154 -0.2151
364. (0.00018) RY*( 4)Cl 33 s( 74.73%)p 0.08( 5.99%)d 0.26( 19.28%)
0.0000 0.0000 0.0025 0.8645 0.0000
-0.0008 0.2194 0.0000 0.0148 -0.1072
0.0000 0.0000 0.0000 -0.3169 0.0000
0.0000 -0.0800 -0.2933
365. (0.00010) RY*( 5)Cl 33 s( 0.00%)p 1.00( 2.35%)d41.51( 97.65%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0093 -0.1531 0.0000 0.9385
0.3093 0.0000 0.0000
366. (0.00009) RY*( 6)Cl 33 s( 17.81%)p 1.28( 22.74%)d 3.34( 59.46%)
367. (0.00004) RY*( 7)Cl 33 s( 4.95%)p15.18( 75.16%)d 4.02( 19.89%)
368. (0.00005) RY*( 8)Cl 33 s( 2.13%)p15.66( 33.42%)d30.20( 64.45%)
369. (0.00000) RY*( 9)Cl 33 s( 0.00%)p 1.00( 57.28%)d 0.75( 42.72%)
370. (0.01815) RY*( 1) C 34 s( 25.42%)p 2.93( 74.47%)d 0.00( 0.11%)
0.0000 0.0501 0.5016 -0.0014 -0.1249
0.0644 -0.8515 0.0000 0.0000 0.0141
0.0000 0.0000 -0.0291 -0.0088
371. (0.00586) RY*( 2) C 34 s( 0.27%)p99.99( 96.75%)d11.14( 2.98%)
0.0000 -0.0048 0.0515 -0.0409 -0.9671
0.0051 0.1746 0.0000 0.0000 0.1716
0.0000 0.0000 0.0133 0.0152
372. (0.00250) RY*( 3) C 34 s( 0.00%)p 1.00( 52.56%)d 0.90( 47.44%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0299 0.7244 0.0000
0.0076 -0.6887 0.0000 0.0000
373. (0.00249) RY*( 4) C 34 s( 73.52%)p 0.35( 25.71%)d 0.01( 0.77%)
0.0000 -0.0225 0.8571 0.0014 0.1466
0.0352 0.4842 0.0000 0.0000 0.0683
0.0000 0.0000 0.0412 0.0360
374. (0.00018) RY*( 5) C 34 s( 0.51%)p 4.09( 2.09%)d99.99( 97.40%)
0.0000 -0.0185 0.0691 0.0299 -0.1247
0.0034 0.0667 0.0000 0.0000 -0.7437
0.0000 0.0000 -0.6416 0.0963
375. (0.00010) RY*( 6) C 34 s( 0.00%)p 1.00( 44.44%)d 1.25( 55.56%)
376. (0.00007) RY*( 7) C 34 s( 0.18%)p 5.60( 1.00%)d99.99( 98.82%)
377. (0.00001) RY*( 8) C 34 s( 0.00%)p 1.00( 3.16%)d30.67( 96.84%)
378. (0.00001) RY*( 9) C 34 s( 0.18%)p 1.18( 0.21%)d99.99( 99.61%)
379. (0.00247) RY*( 1) N 35 s( 94.96%)p 0.05( 4.98%)d 0.00( 0.07%)
0.0000 0.0217 0.9742 -0.0053 -0.0817
-0.0560 -0.1998 0.0000 0.0000 0.0213
0.0000 0.0000 0.0144 0.0038
380. (0.00031) RY*( 2) N 35 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0021 0.9996 0.0000
-0.0038 0.0285 0.0000 0.0000
381. (0.00020) RY*( 3) N 35 s( 3.28%)p23.22( 76.25%)d 6.23( 20.46%)
0.0000 -0.0310 0.1786 0.0026 -0.0759
0.0208 0.8697 0.0000 0.0000 0.0959
0.0000 0.0000 -0.4120 -0.1602
382. (0.00010) RY*( 4) N 35 s( 1.21%)p77.30( 93.76%)d 4.14( 5.03%)
383. (0.00001) RY*( 5) N 35 s( 0.04%)p77.93( 3.11%)d99.99( 96.85%)
384. (0.00002) RY*( 6) N 35 s( 0.26%)p82.01( 20.99%)d99.99( 78.76%)
385. (0.00000) RY*( 7) N 35 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%)
386. (0.00000) RY*( 8) N 35 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%)
387. (0.00000) RY*( 9) N 35 s( 0.08%)p25.31( 2.01%)d99.99( 97.91%)
388. (0.00283) RY*( 1)Cl 36 s( 0.00%)p 1.00( 42.05%)d 1.38( 57.95%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0099 0.6484 0.0000 -0.0225
0.7609 0.0000 0.0000
389. (0.00148) RY*( 2)Cl 36 s( 0.04%)p99.99( 67.78%)d99.99( 32.18%)
0.0000 0.0000 -0.0007 0.0197 0.0000
-0.0018 -0.8107 0.0000 -0.0137 0.1429
0.0000 0.0000 0.0000 -0.5379 0.0000
0.0000 -0.1734 0.0490
390. (0.00054) RY*( 3)Cl 36 s( 23.09%)p 0.43( 9.87%)d 2.90( 67.04%)
0.0000 0.0000 -0.0050 0.4804 0.0000
-0.0110 -0.0926 0.0000 -0.0308 0.2984
0.0000 0.0000 0.0000 0.4602 0.0000
0.0000 -0.6065 0.3012
391. (0.00026) RY*( 4)Cl 36 s( 34.64%)p 1.41( 48.92%)d 0.47( 16.44%)
0.0000 0.0000 0.0137 0.5884 0.0000
-0.0020 -0.2291 0.0000 0.0788 -0.6561
0.0000 0.0000 0.0000 0.0972 0.0000
0.0000 0.3434 0.1923
392. (0.00010) RY*( 5)Cl 36 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%)
393. (0.00008) RY*( 6)Cl 36 s( 2.38%)p14.09( 33.51%)d26.96( 64.11%)
394. (0.00005) RY*( 7)Cl 36 s( 35.67%)p 1.03( 36.65%)d 0.78( 27.68%)
395. (0.00003) RY*( 8)Cl 36 s( 4.10%)p 1.02( 4.17%)d22.36( 91.72%)
396. (0.00000) RY*( 9)Cl 36 s( 0.00%)p 1.00( 57.69%)d 0.73( 42.31%)
397. (0.00196) RY*( 1) F 37 s( 0.00%)p 1.00( 96.05%)d 0.04( 3.95%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0034 0.9800 0.0000
-0.0269 0.1970 0.0000 0.0000
398. (0.00115) RY*( 2) F 37 s( 0.16%)p99.99( 97.08%)d16.76( 2.75%)
0.0000 0.0012 0.0405 -0.0008 0.9814
-0.0009 0.0872 0.0000 0.0000 0.1651
0.0000 0.0000 -0.0124 0.0116
399. (0.00013) RY*( 3) F 37 s( 1.60%)p59.91( 95.98%)d 1.51( 2.41%)
0.0000 -0.0067 0.1264 -0.0020 0.0640
0.0058 -0.9776 0.0000 0.0000 0.1129
0.0000 0.0000 0.1067 0.0030
400. (0.00006) RY*( 4) F 37 s( 90.67%)p 0.03( 2.57%)d 0.07( 6.76%)
401. (0.00002) RY*( 5) F 37 s( 5.38%)p 0.52( 2.81%)d17.08( 91.81%)
402. (0.00000) RY*( 6) F 37 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%)
403. (0.00000) RY*( 7) F 37 s( 0.00%)p 1.00( 3.93%)d24.47( 96.07%)
404. (0.00001) RY*( 8) F 37 s( 0.75%)p 2.09( 1.56%)d99.99( 97.69%)
405. (0.00000) RY*( 9) F 37 s( 1.45%)p 0.10( 0.14%)d67.78( 98.41%)
406. (0.01814) RY*( 1) C 38 s( 24.64%)p 3.05( 75.24%)d 0.00( 0.12%)
0.0000 0.0492 0.4940 0.0005 -0.1425
-0.0638 0.8532 0.0000 0.0000 -0.0180
0.0000 0.0000 -0.0281 -0.0084
407. (0.00576) RY*( 2) C 38 s( 0.30%)p99.99( 96.85%)d 9.58( 2.85%)
0.0000 0.0012 0.0545 0.0418 0.9741
0.0021 0.1337 0.0000 0.0000 0.1668
0.0000 0.0000 -0.0241 -0.0108
408. (0.00199) RY*( 3) C 38 s( 74.49%)p 0.33( 24.74%)d 0.01( 0.77%)
0.0000 -0.0231 0.8627 -0.0022 0.0322
-0.0352 -0.4951 0.0000 0.0000 -0.0638
0.0000 0.0000 0.0341 0.0499
409. (0.00174) RY*( 4) C 38 s( 0.00%)p 1.00( 47.63%)d 1.10( 52.37%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0290 0.6896 0.0000
-0.1211 0.7134 0.0000 0.0000
410. (0.00022) RY*( 5) C 38 s( 0.26%)p 8.59( 2.24%)d99.99( 97.50%)
0.0000 -0.0172 0.0481 0.0307 -0.1355
-0.0013 -0.0557 0.0000 0.0000 0.7205
0.0000 0.0000 -0.6709 0.0759
411. (0.00013) RY*( 6) C 38 s( 0.00%)p 1.00( 49.18%)d 1.03( 50.82%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0231 0.7009 0.0000
0.3597 -0.6155 0.0000 0.0000
412. (0.00006) RY*( 7) C 38 s( 0.15%)p 6.17( 0.95%)d99.99( 98.90%)
413. (0.00004) RY*( 8) C 38 s( 0.00%)p 1.00( 3.33%)d29.07( 96.67%)
414. (0.00002) RY*( 9) C 38 s( 0.24%)p 0.90( 0.21%)d99.99( 99.55%)
415. (0.00245) RY*( 1) N 39 s( 95.29%)p 0.05( 4.65%)d 0.00( 0.07%)
0.0000 0.0214 0.9759 -0.0072 -0.0731
0.0552 0.1950 0.0000 0.0000 -0.0212
0.0000 0.0000 0.0137 0.0052
416. (0.00028) RY*( 2) N 39 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0008 1.0000 0.0000
0.0011 0.0003 0.0000 0.0000
417. (0.00021) RY*( 3) N 39 s( 3.28%)p23.04( 75.56%)d 6.45( 21.16%)
0.0000 -0.0311 0.1784 0.0046 -0.0076
-0.0208 -0.8690 0.0000 0.0000 -0.1442
0.0000 0.0000 -0.4078 -0.1566
418. (0.00011) RY*( 4) N 39 s( 0.78%)p99.99( 95.05%)d 5.35( 4.17%)
0.0000 -0.0003 0.0883 -0.0047 0.9721
0.0107 -0.0740 0.0000 0.0000 0.1451
0.0000 0.0000 0.1395 -0.0343
419. (0.00001) RY*( 5) N 39 s( 0.15%)p35.73( 5.29%)d99.99( 94.56%)
420. (0.00002) RY*( 6) N 39 s( 0.27%)p67.24( 18.47%)d99.99( 81.25%)
421. (0.00000) RY*( 7) N 39 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%)
422. (0.00000) RY*( 8) N 39 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%)
423. (0.00000) RY*( 9) N 39 s( 0.06%)p32.10( 2.07%)d99.99( 97.87%)
424. (0.01733) RY*( 1) C 40 s( 26.87%)p 2.72( 73.02%)d 0.00( 0.11%)
0.0000 0.0483 0.5161 -0.0047 -0.0448
0.0639 -0.8509 0.0000 0.0000 0.0126
0.0000 0.0000 -0.0290 -0.0105
425. (0.00575) RY*( 2) C 40 s( 0.74%)p99.99( 96.45%)d 3.82( 2.81%)
0.0000 -0.0065 0.0856 -0.0356 -0.9757
0.0044 0.1057 0.0000 0.0000 0.1670
0.0000 0.0000 0.0000 0.0151
426. (0.00293) RY*( 3) C 40 s( 0.00%)p 1.00( 52.00%)d 0.92( 48.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0344 0.7203 0.0000
0.0066 -0.6928 0.0000 0.0000
427. (0.00235) RY*( 4) C 40 s( 71.90%)p 0.39( 27.76%)d 0.00( 0.34%)
0.0000 -0.0227 0.8476 0.0009 0.1361
0.0369 0.5076 0.0000 0.0000 0.0343
0.0000 0.0000 0.0243 0.0409
428. (0.00013) RY*( 5) C 40 s( 0.21%)p10.19( 2.14%)d99.99( 97.65%)
0.0000 -0.0132 0.0439 0.0306 -0.1388
0.0018 0.0354 0.0000 0.0000 -0.8593
0.0000 0.0000 -0.4762 0.1060
429. (0.00010) RY*( 6) C 40 s( 0.00%)p 1.00( 48.07%)d 1.08( 51.93%)
430. (0.00005) RY*( 7) C 40 s( 0.14%)p 4.77( 0.65%)d99.99( 99.21%)
431. (0.00001) RY*( 8) C 40 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%)
432. (0.00001) RY*( 9) C 40 s( 0.17%)p 1.41( 0.25%)d99.99( 99.58%)
433. (0.00247) RY*( 1) N 41 s( 95.23%)p 0.05( 4.76%)d 0.00( 0.02%)
0.0000 0.0227 0.9756 -0.0024 -0.0102
-0.0586 -0.2098 0.0000 0.0000 -0.0004
0.0000 0.0000 0.0124 -0.0002
434. (0.00040) RY*( 2) N 41 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0021 0.9989 0.0000
0.0030 0.0457 0.0000 0.0000
435. (0.00019) RY*( 3) N 41 s( 3.99%)p20.20( 80.69%)d 3.84( 15.32%)
0.0000 -0.0310 0.1974 0.0010 0.1785
0.0172 0.8802 0.0000 0.0000 0.0040
0.0000 0.0000 -0.3568 -0.1608
436. (0.00007) RY*( 4) N 41 s( 0.10%)p99.99( 98.54%)d14.35( 1.37%)
437. (0.00000) RY*( 5) N 41 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%)
438. (0.00000) RY*( 6) N 41 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
439. (0.00000) RY*( 7) N 41 s( 0.00%)p 1.00( 0.68%)d99.99( 99.32%)
440. (0.00001) RY*( 8) N 41 s( 0.37%)p35.19( 13.18%)d99.99( 86.45%)
441. (0.00000) RY*( 9) N 41 s( 0.12%)p26.02( 3.09%)d99.99( 96.79%)
442. (0.03452) BD*( 1) C 1 - C 2
( 50.20%) 0.7085* C 1 s( 39.62%)p 1.52( 60.28%)d 0.00( 0.10%)
0.0003 0.6294 0.0052 -0.5634 -0.0206
0.5324 0.0394 0.0000 0.0000 -0.0284
0.0000 0.0000 0.0026 -0.0136
( 49.80%) -0.7057* C 2 s( 38.27%)p 1.61( 61.62%)d 0.00( 0.11%)
0.0001 0.6186 0.0080 0.6010 0.0326
-0.5034 0.0208 0.0000 0.0000 -0.0298
0.0000 0.0000 -0.0044 -0.0143
443. (0.30219) BD*( 2) C 1 - C 2
( 37.25%) 0.6103* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.9978 0.0591 0.0000
0.0246 -0.0147 0.0000 0.0000
( 62.75%) -0.7921* C 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.9981 0.0401 0.0000
-0.0162 0.0429 0.0000 0.0000
444. (0.00586) BD*( 1) C 1 - H 5
( 42.34%) 0.6507* C 1 s( 30.08%)p 2.32( 69.85%)d 0.00( 0.07%)
0.0004 -0.5485 0.0035 0.1642 -0.0210
0.8184 0.0350 0.0000 0.0000 -0.0105
0.0000 0.0000 0.0208 0.0133
( 57.66%) -0.7594* H 5 s( 99.86%)p 0.00( 0.14%)
-0.9993 0.0008 -0.0046 -0.0367 0.0000
445. (0.00528) BD*( 1) C 1 - H 6
( 41.05%) 0.6407* C 1 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.07%)
0.0002 -0.5498 -0.0020 -0.8083 -0.0277
-0.2071 0.0068 0.0000 0.0000 -0.0116
0.0000 0.0000 -0.0191 0.0123
( 58.95%) -0.7678* H 6 s( 99.86%)p 0.00( 0.14%)
-0.9993 0.0007 0.0359 0.0116 0.0000
446. (0.01546) BD*( 1) C 2 - O 4
( 64.59%) 0.8037* C 2 s( 30.42%)p 2.28( 69.26%)d 0.01( 0.31%)
-0.0001 0.5513 -0.0160 0.1169 0.0211
0.8213 0.0631 0.0000 0.0000 0.0108
0.0000 0.0000 -0.0474 -0.0278
( 35.41%) -0.5951* O 4 s( 42.14%)p 1.37( 57.74%)d 0.00( 0.12%)
0.0000 0.6490 0.0158 -0.1113 -0.0031
-0.7514 -0.0199 0.0000 0.0000 0.0093
0.0000 0.0000 -0.0285 -0.0166
447. (0.05733) BD*( 1) C 2 - C 7
( 54.09%) 0.7355* C 2 s( 30.81%)p 2.24( 69.03%)d 0.01( 0.16%)
-0.0001 -0.5550 -0.0047 0.7889 0.0012
0.2606 -0.0097 0.0000 0.0000 -0.0269
0.0000 0.0000 -0.0228 0.0187
( 45.91%) -0.6775* C 7 s( 35.60%)p 1.81( 64.30%)d 0.00( 0.10%)
-0.0001 -0.5966 0.0021 -0.7401 -0.0021
-0.3086 0.0037 0.0000 0.0000 -0.0206
0.0000 0.0000 -0.0179 0.0162
448. (0.01363) BD*( 1) H 3 - C 7
( 59.36%) 0.7705* H 3 s( 99.83%)p 0.00( 0.17%)
-0.9992 0.0023 -0.0012 -0.0406 0.0000
( 40.64%) -0.6375* C 7 s( 27.06%)p 2.69( 72.86%)d 0.00( 0.08%)
0.0005 -0.5200 0.0131 0.0643 -0.0114
0.8511 0.0022 0.0000 0.0000 -0.0059
0.0000 0.0000 0.0241 0.0144
449. (0.01416) BD*( 1) C 7 - C 8
( 50.77%) 0.7125* C 7 s( 37.34%)p 1.68( 62.55%)d 0.00( 0.11%)
0.0001 0.6106 0.0240 -0.6682 -0.0204
0.4226 0.0082 0.0000 0.0000 -0.0259
0.0000 0.0000 0.0127 -0.0156
( 49.23%) -0.7017* C 8 s( 36.89%)p 1.71( 63.01%)d 0.00( 0.10%)
0.0001 0.6072 0.0151 0.6665 0.0258
-0.4304 -0.0006 0.0000 0.0000 -0.0265
0.0000 0.0000 0.0064 -0.0150
450. (0.15084) BD*( 2) C 7 - C 8
( 61.48%) 0.7841* C 7 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9990 -0.0192 0.0000
-0.0343 0.0224 0.0000 0.0000
( 38.52%) -0.6207* C 8 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9992 -0.0254 0.0000
0.0083 -0.0301 0.0000 0.0000
451. (0.01963) BD*( 1) C 8 - H 9
( 36.90%) 0.6075* C 8 s( 29.55%)p 2.38( 70.39%)d 0.00( 0.05%)
0.0005 -0.5429 0.0283 -0.0462 -0.0159
-0.8376 0.0059 0.0000 0.0000 -0.0007
0.0000 0.0000 0.0188 0.0124
( 63.10%) -0.7944* H 9 s( 99.82%)p 0.00( 0.18%)
-0.9991 0.0057 0.0083 0.0419 0.0000
452. (0.01536) BD*( 1) C 8 - C 11
( 51.64%) 0.7186* C 8 s( 33.61%)p 1.97( 66.28%)d 0.00( 0.11%)
0.0002 0.5794 0.0194 -0.7423 -0.0225
-0.3335 0.0011 0.0000 0.0000 0.0237
0.0000 0.0000 0.0168 -0.0170
( 48.36%) -0.6954* C 11 s( 36.79%)p 1.72( 63.11%)d 0.00( 0.10%)
0.0001 0.6065 0.0074 0.7115 0.0081
0.3533 -0.0052 0.0000 0.0000 0.0227
0.0000 0.0000 0.0134 -0.0170
453. (0.01561) BD*( 1) H 10 - C 11
( 61.19%) 0.7822* H 10 s( 99.82%)p 0.00( 0.18%)
-0.9991 0.0026 0.0017 -0.0422 0.0000
( 38.81%) -0.6230* C 11 s( 26.95%)p 2.71( 72.97%)d 0.00( 0.08%)
0.0005 -0.5187 0.0213 0.0179 -0.0103
0.8539 -0.0096 0.0000 0.0000 -0.0019
0.0000 0.0000 0.0236 0.0144
454. (0.02155) BD*( 1) C 11 - C 12
( 51.92%) 0.7205* C 11 s( 36.25%)p 1.76( 63.64%)d 0.00( 0.11%)
0.0003 0.6019 0.0174 -0.7016 -0.0119
0.3795 -0.0036 0.0000 0.0000 -0.0237
0.0000 0.0000 0.0150 -0.0169
( 48.08%) -0.6934* C 12 s( 36.83%)p 1.71( 63.10%)d 0.00( 0.08%)
-0.0002 0.6069 0.0004 0.6921 0.0125
-0.3896 -0.0063 0.0000 0.0000 -0.0191
0.0000 0.0000 0.0128 -0.0151
455. (0.28812) BD*( 2) C 11 - C 12
( 66.77%) 0.8171* C 11 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9991 0.0055 0.0000
-0.0337 0.0252 0.0000 0.0000
( 33.23%) -0.5765* C 12 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9997 -0.0192 0.0000
0.0134 -0.0088 0.0000 0.0000
456. (0.03233) BD*( 1) C 12 - C 13
( 51.74%) 0.7193* C 12 s( 33.05%)p 2.02( 66.86%)d 0.00( 0.09%)
0.0000 0.5749 0.0043 -0.7211 -0.0043
-0.3855 0.0028 0.0000 0.0000 0.0199
0.0000 0.0000 0.0152 -0.0167
( 48.26%) -0.6947* C 13 s( 35.34%)p 1.83( 64.58%)d 0.00( 0.08%)
-0.0002 0.5945 -0.0030 0.6918 -0.0076
0.4089 -0.0042 0.0000 0.0000 0.0173
0.0000 0.0000 0.0131 -0.0169
457. (0.03099) BD*( 1) C 12 - C 40
( 48.46%) 0.6961* C 12 s( 30.04%)p 2.33( 69.85%)d 0.00( 0.11%)
0.0002 -0.5481 0.0029 0.0100 -0.0013
-0.8357 -0.0093 0.0000 0.0000 0.0011
0.0000 0.0000 0.0275 0.0180
( 51.54%) -0.7179* C 40 s( 53.35%)p 0.87( 46.56%)d 0.00( 0.09%)
-0.0002 -0.7293 -0.0410 0.0206 0.0016
0.6818 -0.0164 0.0000 0.0000 -0.0024
0.0000 0.0000 0.0264 0.0150
458. (0.02827) BD*( 1) C 13 - C 14
( 47.63%) 0.6902* C 13 s( 36.05%)p 1.77( 63.87%)d 0.00( 0.08%)
0.0001 -0.6004 -0.0015 0.7204 -0.0007
-0.3457 -0.0116 0.0000 0.0000 0.0175
0.0000 0.0000 -0.0175 0.0151
( 52.37%) -0.7236* C 14 s( 41.03%)p 1.43( 58.87%)d 0.00( 0.10%)
-0.0001 -0.6406 -0.0017 -0.7003 -0.0047
0.3131 -0.0160 0.0000 0.0000 0.0214
0.0000 0.0000 -0.0188 0.0134
459. (0.27413) BD*( 2) C 13 - C 14
( 51.67%) 0.7188* C 13 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9993 -0.0098 0.0000
-0.0358 0.0063 0.0000 0.0000
( 48.33%) -0.6952* C 14 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9994 -0.0092 0.0000
0.0237 -0.0253 0.0000 0.0000
460. (0.02677) BD*( 1) C 13 - C 38
( 49.03%) 0.7002* C 13 s( 28.52%)p 2.50( 71.36%)d 0.00( 0.12%)
0.0003 -0.5340 -0.0045 -0.0399 -0.0004
0.8438 0.0043 0.0000 0.0000 0.0015
0.0000 0.0000 0.0291 0.0199
( 50.97%) -0.7140* C 38 s( 53.31%)p 0.87( 46.59%)d 0.00( 0.10%)
-0.0002 -0.7291 -0.0397 0.0716 -0.0006
-0.6786 0.0153 0.0000 0.0000 0.0051
0.0000 0.0000 0.0265 0.0153
461. (0.03694) BD*( 1) C 14 - C 15
( 52.04%) 0.7214* C 14 s( 36.60%)p 1.73( 63.28%)d 0.00( 0.12%)
0.0001 0.6050 -0.0038 -0.7122 0.0023
-0.3542 0.0125 0.0000 0.0000 0.0243
0.0000 0.0000 0.0186 -0.0158
( 47.96%) -0.6926* C 15 s( 35.73%)p 1.80( 64.17%)d 0.00( 0.10%)
0.0001 0.5977 0.0016 0.7369 -0.0007
0.3140 0.0036 0.0000 0.0000 0.0201
0.0000 0.0000 0.0187 -0.0170
462. (0.01748) BD*( 1) C 14 - F 37
( 73.70%) 0.8585* C 14 s( 22.06%)p 3.51( 77.37%)d 0.03( 0.57%)
-0.0004 0.4697 0.0007 -0.0377 -0.0030
0.8775 0.0482 0.0000 0.0000 -0.0077
0.0000 0.0000 -0.0644 -0.0380
( 26.30%) -0.5129* F 37 s( 33.38%)p 1.99( 66.51%)d 0.00( 0.11%)
0.0000 0.5778 0.0009 -0.0392 0.0003
0.8146 -0.0023 0.0000 0.0000 -0.0023
0.0000 0.0000 -0.0284 -0.0166
463. (0.02345) BD*( 1) C 15 - C 16
( 48.87%) 0.6991* C 15 s( 41.03%)p 1.44( 58.89%)d 0.00( 0.08%)
-0.0001 -0.6405 -0.0033 0.6751 0.0107
-0.3648 -0.0060 0.0000 0.0000 0.0202
0.0000 0.0000 -0.0123 0.0150
( 51.13%) -0.7151* C 16 s( 37.27%)p 1.68( 62.63%)d 0.00( 0.10%)
-0.0002 -0.6101 -0.0211 -0.6764 -0.0200
0.4105 0.0004 0.0000 0.0000 0.0252
0.0000 0.0000 -0.0102 0.0152
464. (0.22705) BD*( 2) C 15 - C 16
( 51.44%) 0.7172* C 15 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9994 -0.0062 0.0000
-0.0291 0.0166 0.0000 0.0000
( 48.56%) -0.6969* C 16 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9993 -0.0117 0.0000
0.0214 -0.0274 0.0000 0.0000
465. (0.02244) BD*( 1) C 15 -Cl 36
( 54.93%) 0.7412* C 15 s( 23.12%)p 3.31( 76.46%)d 0.02( 0.42%)
-0.0004 0.4807 -0.0059 -0.0167 0.0019
-0.8743 -0.0046 0.0000 0.0000 0.0014
0.0000 0.0000 -0.0569 -0.0314
( 45.07%) -0.6713*Cl 36 s( 21.37%)p 3.64( 77.89%)d 0.03( 0.73%)
0.0000 0.0002 0.4611 -0.0334 0.0000
0.0390 -0.0022 -0.0001 0.8810 0.0363
0.0000 0.0000 0.0000 0.0082 0.0000
0.0000 -0.0731 -0.0439
466. (0.01566) BD*( 1) C 16 - H 17
( 36.92%) 0.6076* C 16 s( 29.07%)p 2.44( 70.88%)d 0.00( 0.05%)
0.0006 -0.5385 0.0263 -0.0256 -0.0045
-0.8415 0.0056 0.0000 0.0000 -0.0009
0.0000 0.0000 0.0192 0.0132
( 63.08%) -0.7942* H 17 s( 99.82%)p 0.00( 0.18%)
-0.9991 0.0028 0.0027 0.0427 0.0000
467. (0.01671) BD*( 1) C 16 - C 19
( 50.42%) 0.7101* C 16 s( 33.71%)p 1.96( 66.18%)d 0.00( 0.11%)
0.0001 0.5805 0.0118 -0.7348 -0.0159
-0.3486 0.0044 0.0000 0.0000 0.0234
0.0000 0.0000 0.0147 -0.0178
( 49.58%) -0.7041* C 19 s( 34.30%)p 1.91( 65.59%)d 0.00( 0.11%)
0.0001 0.5856 0.0092 0.7270 0.0065
0.3568 -0.0038 0.0000 0.0000 0.0235
0.0000 0.0000 0.0146 -0.0182
468. (0.02127) BD*( 1) H 18 - C 19
( 62.92%) 0.7932* H 18 s( 99.81%)p 0.00( 0.19%)
-0.9990 0.0070 0.0002 -0.0434 0.0000
( 37.08%) -0.6089* C 19 s( 28.34%)p 2.53( 71.60%)d 0.00( 0.07%)
0.0005 -0.5320 0.0203 0.0129 -0.0029
0.8460 -0.0102 0.0000 0.0000 -0.0003
0.0000 0.0000 0.0217 0.0138
469. (0.02234) BD*( 1) C 19 - C 20
( 51.99%) 0.7211* C 19 s( 37.35%)p 1.67( 62.55%)d 0.00( 0.10%)
0.0003 0.6109 0.0153 -0.6856 -0.0135
0.3941 -0.0045 0.0000 0.0000 -0.0244
0.0000 0.0000 0.0127 -0.0162
( 48.01%) -0.6929* C 20 s( 37.33%)p 1.68( 62.60%)d 0.00( 0.07%)
-0.0002 0.6110 0.0000 0.6895 0.0099
-0.3879 -0.0077 0.0000 0.0000 -0.0186
0.0000 0.0000 0.0131 -0.0149
470. (0.18387) BD*( 2) C 19 - C 20
( 60.78%) 0.7796* C 19 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9991 -0.0008 0.0000
-0.0321 0.0275 0.0000 0.0000
( 39.22%) -0.6262* C 20 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9995 -0.0185 0.0000
0.0219 -0.0096 0.0000 0.0000
471. (0.03779) BD*( 1) C 20 - C 21
( 50.06%) 0.7076* C 20 s( 32.87%)p 2.04( 67.04%)d 0.00( 0.09%)
-0.0001 0.5733 0.0040 -0.7237 0.0065
-0.3829 -0.0039 0.0000 0.0000 0.0197
0.0000 0.0000 0.0156 -0.0170
( 49.94%) -0.7067* C 21 s( 36.64%)p 1.73( 63.27%)d 0.00( 0.10%)
0.0001 0.6053 -0.0026 0.7002 -0.0001
0.3772 -0.0103 0.0000 0.0000 0.0216
0.0000 0.0000 0.0131 -0.0178
472. (0.03340) BD*( 1) C 20 - C 34
( 48.63%) 0.6973* C 20 s( 29.71%)p 2.36( 70.18%)d 0.00( 0.11%)
0.0003 -0.5450 0.0012 0.0116 0.0009
-0.8376 -0.0075 0.0000 0.0000 0.0009
0.0000 0.0000 0.0280 0.0185
( 51.37%) -0.7167* C 34 s( 53.37%)p 0.87( 46.53%)d 0.00( 0.09%)
-0.0002 -0.7295 -0.0398 0.0405 0.0005
0.6808 -0.0161 0.0000 0.0000 -0.0032
0.0000 0.0000 0.0264 0.0153
473. (0.03048) BD*( 1) C 21 - C 22
( 49.93%) 0.7066* C 21 s( 40.80%)p 1.45( 59.11%)d 0.00( 0.09%)
-0.0001 -0.6386 -0.0121 0.7104 0.0097
-0.2938 -0.0013 0.0000 0.0000 0.0183
0.0000 0.0000 -0.0173 0.0152
( 50.07%) -0.7076* C 22 s( 41.74%)p 1.39( 58.18%)d 0.00( 0.08%)
-0.0001 -0.6460 -0.0097 -0.7032 -0.0098
0.2954 0.0039 0.0000 0.0000 0.0178
0.0000 0.0000 -0.0167 0.0150
474. (0.24349) BD*( 2) C 21 - C 22
( 53.31%) 0.7301* C 21 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9992 0.0083 0.0000
-0.0356 0.0140 0.0000 0.0000
( 46.69%) -0.6833* C 22 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9995 0.0019 0.0000
0.0291 -0.0137 0.0000 0.0000
475. (0.02003) BD*( 1) C 21 -Cl 33
( 54.66%) 0.7394* C 21 s( 22.45%)p 3.44( 77.15%)d 0.02( 0.40%)
-0.0005 0.4737 -0.0109 0.0630 -0.0017
-0.8761 0.0059 0.0000 0.0000 -0.0084
0.0000 0.0000 -0.0542 -0.0316
( 45.34%) -0.6733*Cl 33 s( 20.73%)p 3.79( 78.55%)d 0.03( 0.73%)
0.0000 0.0002 0.4538 -0.0370 0.0000
-0.0928 -0.0058 -0.0001 0.8807 0.0336
0.0000 0.0000 0.0000 -0.0135 0.0000
0.0000 -0.0724 -0.0428
476. (0.03914) BD*( 1) C 22 - C 23
( 47.85%) 0.6918* C 22 s( 35.12%)p 1.84( 64.78%)d 0.00( 0.10%)
0.0000 -0.5926 0.0015 0.7065 0.0006
0.3857 -0.0004 0.0000 0.0000 -0.0235
0.0000 0.0000 -0.0134 0.0172
( 52.15%) -0.7221* C 23 s( 35.98%)p 1.78( 63.89%)d 0.00( 0.12%)
-0.0001 -0.5998 0.0014 -0.7225 0.0085
-0.3417 0.0097 0.0000 0.0000 -0.0240
0.0000 0.0000 -0.0200 0.0164
477. (0.01884) BD*( 1) C 22 -Cl 32
( 54.68%) 0.7395* C 22 s( 23.04%)p 3.32( 76.57%)d 0.02( 0.39%)
-0.0007 0.4799 -0.0100 -0.0740 -0.0031
0.8719 -0.0024 0.0000 0.0000 -0.0103
0.0000 0.0000 -0.0533 -0.0314
( 45.32%) -0.6732*Cl 32 s( 20.55%)p 3.83( 78.72%)d 0.04( 0.73%)
0.0000 0.0002 0.4520 -0.0337 0.0000
0.0924 -0.0005 0.0001 -0.8817 -0.0360
0.0000 0.0000 0.0000 -0.0138 0.0000
0.0000 -0.0716 -0.0444
478. (0.02077) BD*( 1) C 23 - C 24
( 50.50%) 0.7106* C 23 s( 41.48%)p 1.41( 58.43%)d 0.00( 0.09%)
0.0001 0.6440 0.0001 -0.6902 -0.0110
0.3282 -0.0088 0.0000 0.0000 -0.0222
0.0000 0.0000 0.0167 -0.0128
( 49.50%) -0.7036* C 24 s( 37.45%)p 1.67( 62.46%)d 0.00( 0.09%)
0.0001 0.6118 0.0115 0.6896 0.0185
-0.3856 -0.0058 0.0000 0.0000 -0.0243
0.0000 0.0000 0.0121 -0.0146
479. (0.15894) BD*( 2) C 23 - C 24
( 52.49%) 0.7245* C 23 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9989 -0.0194 0.0000
-0.0325 0.0266 0.0000 0.0000
( 47.51%) -0.6893* C 24 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9990 -0.0238 0.0000
0.0301 -0.0243 0.0000 0.0000
480. (0.02569) BD*( 1) C 23 - F 31
( 73.67%) 0.8583* C 23 s( 22.26%)p 3.47( 77.16%)d 0.03( 0.58%)
0.0003 -0.4718 0.0012 -0.0233 0.0008
0.8766 0.0517 0.0000 0.0000 0.0037
0.0000 0.0000 0.0659 0.0377
( 26.33%) -0.5132* F 31 s( 33.89%)p 1.95( 66.00%)d 0.00( 0.11%)
0.0000 -0.5822 -0.0005 -0.0089 0.0003
0.8124 -0.0018 0.0000 0.0000 0.0001
0.0000 0.0000 0.0286 0.0164
481. (0.01129) BD*( 1) C 24 - H 25
( 37.61%) 0.6133* C 24 s( 29.32%)p 2.41( 70.63%)d 0.00( 0.05%)
0.0007 -0.5412 0.0156 0.0099 0.0033
-0.8403 0.0007 0.0000 0.0000 0.0014
0.0000 0.0000 0.0189 0.0136
( 62.39%) -0.7899* H 25 s( 99.82%)p 0.00( 0.18%)
-0.9991 0.0025 0.0003 0.0419 0.0000
482. (0.02996) BD*( 1) C 24 - C 26
( 48.78%) 0.6985* C 24 s( 33.20%)p 2.01( 66.68%)d 0.00( 0.11%)
-0.0001 -0.5762 -0.0072 0.7229 0.0135
0.3795 -0.0034 0.0000 0.0000 -0.0251
0.0000 0.0000 -0.0126 0.0184
( 51.22%) -0.7157* C 26 s( 36.09%)p 1.77( 63.78%)d 0.00( 0.13%)
-0.0001 -0.6007 -0.0074 -0.7439 0.0037
-0.2906 0.0021 0.0000 0.0000 -0.0213
0.0000 0.0000 -0.0233 0.0160
483. (0.01534) BD*( 1) C 26 - C 27
( 49.36%) 0.7025* C 26 s( 41.66%)p 1.40( 58.25%)d 0.00( 0.09%)
-0.0001 -0.6454 0.0038 0.6662 0.0302
-0.3708 0.0129 0.0000 0.0000 0.0242
0.0000 0.0000 -0.0145 0.0119
( 50.64%) -0.7116* C 27 s( 39.36%)p 1.54( 60.53%)d 0.00( 0.10%)
-0.0002 -0.6272 -0.0174 -0.6543 -0.0256
0.4190 0.0314 0.0000 0.0000 0.0266
0.0000 0.0000 -0.0116 0.0137
484. (0.10597) BD*( 2) C 26 - C 27
( 52.86%) 0.7270* C 26 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9983 -0.0380 0.0000
-0.0328 0.0296 0.0000 0.0000
( 47.14%) -0.6866* C 27 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9981 -0.0449 0.0000
0.0365 -0.0202 0.0000 0.0000
485. (0.03013) BD*( 1) C 26 - F 30
( 74.16%) 0.8612* C 26 s( 21.97%)p 3.52( 77.44%)d 0.03( 0.59%)
0.0002 -0.4687 0.0040 0.0344 0.0063
0.8781 0.0459 0.0000 0.0000 -0.0037
0.0000 0.0000 0.0673 0.0368
( 25.84%) -0.5083* F 30 s( 34.28%)p 1.91( 65.61%)d 0.00( 0.11%)
0.0000 -0.5855 0.0003 0.0298 -0.0003
0.8094 -0.0018 0.0000 0.0000 -0.0025
0.0000 0.0000 0.0284 0.0160
486. (0.00404) BD*( 1) C 27 - H 28
( 40.16%) 0.6337* C 27 s( 30.28%)p 2.30( 69.65%)d 0.00( 0.07%)
0.0005 -0.5502 0.0089 -0.0088 0.0259
-0.8340 -0.0127 0.0000 0.0000 -0.0040
0.0000 0.0000 0.0210 0.0140
( 59.84%) -0.7736* H 28 s( 99.84%)p 0.00( 0.16%)
-0.9992 0.0003 -0.0019 0.0396 0.0000
487. (0.00420) BD*( 1) C 27 - H 29
( 39.68%) 0.6300* C 27 s( 30.33%)p 2.30( 69.61%)d 0.00( 0.06%)
-0.0002 0.5507 -0.0066 -0.7542 -0.0161
-0.3562 0.0142 0.0000 0.0000 0.0177
0.0000 0.0000 0.0114 -0.0132
( 60.32%) -0.7766* H 29 s( 99.84%)p 0.00( 0.16%)
0.9992 -0.0003 0.0361 0.0170 0.0000
488. (0.01396) BD*( 1) C 34 - N 35
( 58.62%) 0.7656* C 34 s( 46.54%)p 1.15( 53.40%)d 0.00( 0.06%)
-0.0001 0.6804 -0.0493 0.0271 0.0085
0.7273 0.0656 0.0000 0.0000 0.0027
0.0000 0.0000 -0.0196 -0.0126
( 41.38%) -0.6433* N 35 s( 51.55%)p 0.93( 48.08%)d 0.01( 0.38%)
0.0000 0.7162 -0.0507 -0.0964 0.0030
-0.6863 0.0214 0.0000 0.0000 0.0117
0.0000 0.0000 -0.0517 -0.0308
489. (0.02092) BD*( 2) C 34 - N 35
( 54.78%) 0.7401* C 34 s( 0.01%)p99.99( 99.83%)d12.13( 0.16%)
-0.0001 0.0112 0.0020 0.9974 -0.0350
-0.0473 0.0021 0.0000 0.0000 0.0388
0.0000 0.0000 0.0080 -0.0016
( 45.22%) -0.6725* N 35 s( 0.09%)p99.99( 99.41%)d 5.21( 0.49%)
0.0000 0.0307 0.0001 0.9913 -0.0052
-0.1072 0.0013 0.0000 0.0000 -0.0689
0.0000 0.0000 -0.0132 -0.0016
490. (0.06674) BD*( 3) C 34 - N 35
( 55.25%) 0.7433* C 34 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9992 -0.0044 0.0000
0.0036 0.0388 0.0000 0.0000
( 44.75%) -0.6689* N 35 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9976 -0.0001 0.0000
-0.0063 -0.0693 0.0000 0.0000
491. (0.01362) BD*( 1) C 38 - N 39
( 58.72%) 0.7663* C 38 s( 46.61%)p 1.14( 53.34%)d 0.00( 0.06%)
-0.0001 0.6810 -0.0477 0.0740 0.0093
-0.7236 -0.0651 0.0000 0.0000 -0.0049
0.0000 0.0000 -0.0193 -0.0125
( 41.28%) -0.6425* N 39 s( 51.65%)p 0.93( 47.97%)d 0.01( 0.38%)
0.0000 0.7170 -0.0501 -0.1032 0.0036
0.6845 -0.0210 0.0000 0.0000 -0.0143
0.0000 0.0000 -0.0510 -0.0310
492. (0.02203) BD*( 2) C 38 - N 39
( 55.52%) 0.7451* C 38 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.16%)
-0.0001 0.0018 0.0039 0.9932 -0.0359
0.1027 -0.0017 0.0000 0.0000 -0.0389
0.0000 0.0000 0.0110 -0.0011
( 44.48%) -0.6669* N 39 s( 0.03%)p99.99( 99.48%)d19.21( 0.49%)
0.0000 0.0159 0.0011 0.9886 -0.0046
0.1324 -0.0012 0.0000 0.0000 0.0679
0.0000 0.0000 -0.0173 -0.0010
493. (0.05406) BD*( 3) C 38 - N 39
( 54.28%) 0.7367* C 38 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9993 -0.0026 0.0000
0.0057 -0.0371 0.0000 0.0000
( 45.72%) -0.6762* N 39 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9975 -0.0008 0.0000
-0.0088 0.0695 0.0000 0.0000
494. (0.01315) BD*( 1) C 40 - N 41
( 58.60%) 0.7655* C 40 s( 46.58%)p 1.15( 53.36%)d 0.00( 0.06%)
-0.0001 0.6806 -0.0505 -0.0064 0.0013
0.7277 0.0635 0.0000 0.0000 0.0002
0.0000 0.0000 -0.0199 -0.0126
( 41.40%) -0.6434* N 41 s( 51.28%)p 0.94( 48.35%)d 0.01( 0.37%)
0.0000 0.7142 -0.0527 -0.0419 0.0010
-0.6937 0.0235 0.0000 0.0000 0.0045
0.0000 0.0000 -0.0526 -0.0304
495. (0.01328) BD*( 2) C 40 - N 41
( 54.48%) 0.7381* C 40 s( 0.04%)p99.99( 99.81%)d 3.89( 0.15%)
-0.0001 0.0195 0.0035 0.9986 -0.0297
-0.0090 -0.0009 0.0000 0.0000 0.0389
0.0000 0.0000 0.0020 -0.0007
( 45.52%) -0.6747* N 41 s( 0.03%)p99.99( 99.47%)d14.98( 0.49%)
0.0000 0.0182 -0.0005 0.9965 -0.0058
-0.0416 -0.0001 0.0000 0.0000 -0.0701
0.0000 0.0000 -0.0046 -0.0009
496. (0.07918) BD*( 3) C 40 - N 41
( 56.68%) 0.7529* C 40 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9991 -0.0090 0.0000
0.0005 0.0403 0.0000 0.0000
( 43.32%) -0.6582* N 41 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.9977 0.0011 0.0000
-0.0020 -0.0684 0.0000 0.0000
NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)
[Thresholds for printing: angular deviation > 1.0 degree]
hybrid p-character > 25.0%
orbital occupancy > 0.10e
Line of Centers Hybrid 1 Hybrid 2
--------------- ------------------- ------------------
NBO Theta Phi Theta Phi Dev Theta Phi Dev
========================================================================================
1. BD ( 1) C 1 - C 2 90.0 136.2 -- -- -- 90.0 322.7 6.5
2. BD ( 2) C 1 - C 2 90.0 136.2 0.0 0.0 90.0 0.0 0.0 90.0
4. BD ( 1) C 1 - H 6 90.0 14.7 90.0 13.5 1.2 -- -- --
6. BD ( 1) C 2 - C 7 90.0 202.7 90.0 197.6 5.1 -- -- --
8. BD ( 1) C 7 - C 8 90.0 146.8 90.0 148.0 1.2 90.0 328.1 1.4
9. BD ( 2) C 7 - C 8 90.0 146.8 0.0 0.0 90.0 0.0 0.0 90.0
11. BD ( 1) C 8 - C 11 90.0 205.9 90.0 203.5 2.4 -- -- --
13. BD ( 1) C 11 - C 12 90.0 151.2 90.0 152.2 1.0 -- -- --
14. BD ( 2) C 11 - C 12 90.0 151.2 0.0 0.0 90.0 0.0 0.0 90.0
15. BD ( 1) C 12 - C 13 90.0 209.0 90.0 207.8 1.2 90.0 30.6 1.6
16. BD ( 1) C 12 - C 40 90.0 89.3 90.0 90.6 1.2 90.0 268.1 1.3
17. BD ( 1) C 13 - C 14 90.0 154.6 -- -- -- 90.0 337.1 2.6
18. BD ( 2) C 13 - C 14 90.0 154.6 0.0 0.0 90.0 0.0 0.0 90.0
19. BD ( 1) C 13 - C 38 90.0 274.0 90.0 272.7 1.3 90.0 96.1 2.1
20. BD ( 1) C 14 - C 15 90.0 206.3 -- -- -- 90.0 23.3 2.9
21. BD ( 1) C 14 - F 37 90.0 92.9 -- -- -- 90.0 92.7 179.8
22. BD ( 1) C 15 - C 16 90.0 149.2 90.0 151.6 2.4 -- -- --
23. BD ( 2) C 15 - C 16 90.0 149.2 0.0 0.0 90.0 0.0 0.0 90.0
24. BD ( 1) C 15 -Cl 36 90.0 268.0 90.0 269.0 1.1 -- -- --
26. BD ( 1) C 16 - C 19 90.0 206.0 90.0 204.6 1.3 -- -- --
29. BD ( 2) C 19 - C 20 90.0 150.5 0.0 0.0 90.0 0.0 0.0 90.0
30. BD ( 1) C 20 - C 21 90.0 208.8 -- -- -- 90.0 27.7 1.1
31. BD ( 1) C 20 - C 34 90.0 88.9 90.0 90.8 2.0 90.0 266.5 2.4
32. BD ( 1) C 21 - C 22 90.0 156.0 90.0 157.7 1.7 90.0 337.2 1.2
33. BD ( 2) C 21 - C 22 90.0 156.0 0.0 0.0 90.0 0.0 0.0 90.0
34. BD ( 1) C 21 -Cl 33 90.0 275.2 90.0 274.0 1.2 -- -- --
35. BD ( 1) C 22 - C 23 90.0 208.5 -- -- -- 90.0 24.9 3.6
37. BD ( 1) C 23 - C 24 90.0 151.5 90.0 155.5 4.0 -- -- --
38. BD ( 2) C 23 - C 24 90.0 151.5 0.0 0.0 90.0 0.0 0.0 90.0
39. BD ( 1) C 23 - F 31 90.0 271.0 -- -- -- 90.0 270.6 179.6
41. BD ( 1) C 24 - C 26 90.0 205.8 90.0 207.1 1.3 90.0 21.3 4.5
42. BD ( 1) C 26 - C 27 90.0 148.1 90.0 152.8 4.7 90.0 326.5 1.6
43. BD ( 2) C 26 - C 27 90.0 148.1 0.0 0.0 90.0 0.0 0.0 90.0
44. BD ( 1) C 26 - F 30 90.0 267.9 -- -- -- 90.0 267.9 180.0
45. BD ( 1) C 27 - H 28 90.0 89.9 90.0 91.2 1.2 -- -- --
46. BD ( 1) C 27 - H 29 90.0 205.1 90.0 203.9 1.1 -- -- --
47. BD ( 1) C 34 - N 35 90.0 84.8 90.0 87.4 2.6 90.0 262.0 2.8
48. BD ( 2) C 34 - N 35 90.0 84.8 90.0 357.3 87.5 90.0 353.9 89.1
49. BD ( 3) C 34 - N 35 90.0 84.8 0.0 0.0 90.0 0.0 0.0 90.0
50. BD ( 1) C 38 - N 39 90.0 277.4 90.0 276.0 1.3 90.0 98.5 1.2
51. BD ( 2) C 38 - N 39 90.0 277.4 90.0 6.0 88.7 90.0 7.6 89.8
52. BD ( 3) C 38 - N 39 90.0 277.4 0.0 0.0 90.0 0.0 0.0 90.0
53. BD ( 1) C 40 - N 41 90.0 88.5 90.0 90.4 1.9 90.0 266.5 2.0
54. BD ( 2) C 40 - N 41 90.0 88.5 90.0 359.4 89.1 90.0 357.6 89.1
55. BD ( 3) C 40 - N 41 90.0 88.5 0.0 0.0 90.0 0.0 0.0 90.0
99. LP ( 1) O 4 -- -- 90.0 81.0 -- -- -- --
100. LP ( 2) O 4 -- -- 90.0 171.3 -- -- -- --
101. LP ( 3) O 4 -- -- 0.0 0.0 -- -- -- --
102. LP ( 1) F 30 -- -- 90.0 91.4 -- -- -- --
103. LP ( 2) F 30 -- -- 90.0 359.0 -- -- -- --
104. LP ( 3) F 30 -- -- 0.0 0.0 -- -- -- --
105. LP ( 1) F 31 -- -- 90.0 98.4 -- -- -- --
106. LP ( 2) F 31 -- -- 90.0 3.4 -- -- -- --
107. LP ( 3) F 31 -- -- 0.0 0.0 -- -- -- --
109. LP ( 2)Cl 32 -- -- 90.0 7.2 -- -- -- --
110. LP ( 3)Cl 32 -- -- 0.0 0.0 -- -- -- --
112. LP ( 2)Cl 33 -- -- 90.0 2.5 -- -- -- --
113. LP ( 3)Cl 33 -- -- 0.0 0.0 -- -- -- --
114. LP ( 1) N 35 -- -- 90.0 85.6 -- -- -- --
116. LP ( 2)Cl 36 -- -- 90.0 357.3 -- -- -- --
117. LP ( 3)Cl 36 -- -- 0.0 0.0 -- -- -- --
118. LP ( 1) F 37 -- -- 90.0 278.7 -- -- -- --
119. LP ( 2) F 37 -- -- 90.0 184.9 -- -- -- --
120. LP ( 3) F 37 -- -- 0.0 0.0 -- -- -- --
121. LP ( 1) N 39 -- -- 90.0 276.7 -- -- -- --
122. LP ( 1) N 41 -- -- 90.0 88.7 -- -- -- --
443. BD*( 2) C 1 - C 2 90.0 136.2 0.0 0.0 90.0 0.0 0.0 90.0
450. BD*( 2) C 7 - C 8 90.0 146.8 0.0 0.0 90.0 0.0 0.0 90.0
455. BD*( 2) C 11 - C 12 90.0 151.2 0.0 0.0 90.0 0.0 0.0 90.0
459. BD*( 2) C 13 - C 14 90.0 154.6 0.0 0.0 90.0 0.0 0.0 90.0
464. BD*( 2) C 15 - C 16 90.0 149.2 0.0 0.0 90.0 0.0 0.0 90.0
470. BD*( 2) C 19 - C 20 90.0 150.5 0.0 0.0 90.0 0.0 0.0 90.0
474. BD*( 2) C 21 - C 22 90.0 156.0 0.0 0.0 90.0 0.0 0.0 90.0
479. BD*( 2) C 23 - C 24 90.0 151.5 0.0 0.0 90.0 0.0 0.0 90.0
484. BD*( 2) C 26 - C 27 90.0 148.1 0.0 0.0 90.0 0.0 0.0 90.0
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol
E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
===================================================================================================
within unit 1
1. BD ( 1) C 1 - C 2 /146. RY*( 2) O 4 0.97 2.48 0.044
1. BD ( 1) C 1 - C 2 /162. RY*( 1) C 7 1.50 2.00 0.049
1. BD ( 1) C 1 - C 2 /163. RY*( 2) C 7 2.54 1.85 0.061
1. BD ( 1) C 1 - C 2 /444. BD*( 1) C 1 - H 5 1.31 1.66 0.042
1. BD ( 1) C 1 - C 2 /445. BD*( 1) C 1 - H 6 1.63 1.69 0.047
1. BD ( 1) C 1 - C 2 /446. BD*( 1) C 2 - O 4 4.12 1.81 0.077
1. BD ( 1) C 1 - C 2 /447. BD*( 1) C 2 - C 7 2.45 1.64 0.057
1. BD ( 1) C 1 - C 2 /449. BD*( 1) C 7 - C 8 3.12 1.78 0.067
2. BD ( 2) C 1 - C 2 /145. RY*( 1) O 4 3.03 1.75 0.068
2. BD ( 2) C 1 - C 2 /166. RY*( 5) C 7 1.26 1.96 0.047
2. BD ( 2) C 1 - C 2 /450. BD*( 2) C 7 - C 8 33.14 0.50 0.116
3. BD ( 1) C 1 - H 5 /133. RY*( 2) C 2 2.07 2.00 0.057
3. BD ( 1) C 1 - H 5 /135. RY*( 4) C 2 0.75 3.16 0.044
3. BD ( 1) C 1 - H 5 /442. BD*( 1) C 1 - C 2 0.74 1.56 0.031
3. BD ( 1) C 1 - H 5 /446. BD*( 1) C 2 - O 4 6.92 1.59 0.094
4. BD ( 1) C 1 - H 6 /132. RY*( 1) C 2 1.52 1.55 0.043
4. BD ( 1) C 1 - H 6 /442. BD*( 1) C 1 - C 2 1.68 1.55 0.046
4. BD ( 1) C 1 - H 6 /446. BD*( 1) C 2 - O 4 0.52 1.57 0.026
4. BD ( 1) C 1 - H 6 /447. BD*( 1) C 2 - C 7 6.31 1.40 0.085
5. BD ( 1) C 2 - O 4 /132. RY*( 1) C 2 1.36 2.10 0.048
5. BD ( 1) C 2 - O 4 /442. BD*( 1) C 1 - C 2 4.26 2.10 0.085
5. BD ( 1) C 2 - O 4 /444. BD*( 1) C 1 - H 5 1.55 1.98 0.050
5. BD ( 1) C 2 - O 4 /447. BD*( 1) C 2 - C 7 1.84 1.95 0.054
5. BD ( 1) C 2 - O 4 /448. BD*( 1) H 3 - C 7 1.40 1.91 0.046
6. BD ( 1) C 2 - C 7 /123. RY*( 1) C 1 2.94 1.98 0.068
6. BD ( 1) C 2 - C 7 /146. RY*( 2) O 4 1.32 2.44 0.051
6. BD ( 1) C 2 - C 7 /171. RY*( 1) C 8 2.96 2.00 0.069
6. BD ( 1) C 2 - C 7 /442. BD*( 1) C 1 - C 2 2.15 1.75 0.055
6. BD ( 1) C 2 - C 7 /445. BD*( 1) C 1 - H 6 3.12 1.64 0.064
6. BD ( 1) C 2 - C 7 /446. BD*( 1) C 2 - O 4 1.44 1.77 0.045
6. BD ( 1) C 2 - C 7 /448. BD*( 1) H 3 - C 7 0.69 1.55 0.029
6. BD ( 1) C 2 - C 7 /449. BD*( 1) C 7 - C 8 4.58 1.74 0.080
6. BD ( 1) C 2 - C 7 /452. BD*( 1) C 8 - C 11 4.33 1.65 0.076
7. BD ( 1) H 3 - C 7 /133. RY*( 2) C 2 1.13 2.05 0.043
7. BD ( 1) H 3 - C 7 /171. RY*( 1) C 8 1.56 1.86 0.048
7. BD ( 1) H 3 - C 7 /446. BD*( 1) C 2 - O 4 4.41 1.64 0.076
7. BD ( 1) H 3 - C 7 /449. BD*( 1) C 7 - C 8 1.15 1.61 0.038
7. BD ( 1) H 3 - C 7 /451. BD*( 1) C 8 - H 9 6.25 1.46 0.085
8. BD ( 1) C 7 - C 8 /123. RY*( 1) C 1 0.64 2.09 0.033
8. BD ( 1) C 7 - C 8 /132. RY*( 1) C 2 3.52 1.86 0.072
8. BD ( 1) C 7 - C 8 /188. RY*( 1) C 11 3.18 2.18 0.074
8. BD ( 1) C 7 - C 8 /442. BD*( 1) C 1 - C 2 1.76 1.86 0.051
8. BD ( 1) C 7 - C 8 /447. BD*( 1) C 2 - C 7 3.57 1.71 0.070
8. BD ( 1) C 7 - C 8 /448. BD*( 1) H 3 - C 7 1.46 1.67 0.044
8. BD ( 1) C 7 - C 8 /451. BD*( 1) C 8 - H 9 2.86 1.70 0.062
8. BD ( 1) C 7 - C 8 /452. BD*( 1) C 8 - C 11 4.99 1.77 0.084
8. BD ( 1) C 7 - C 8 /454. BD*( 1) C 11 - C 12 3.37 1.78 0.069
9. BD ( 2) C 7 - C 8 /136. RY*( 5) C 2 1.35 1.46 0.043
9. BD ( 2) C 7 - C 8 /173. RY*( 3) C 8 0.61 1.11 0.025
9. BD ( 2) C 7 - C 8 /190. RY*( 3) C 11 0.85 2.35 0.043
9. BD ( 2) C 7 - C 8 /192. RY*( 5) C 11 3.07 1.23 0.059
9. BD ( 2) C 7 - C 8 /443. BD*( 2) C 1 - C 2 13.77 0.57 0.079
9. BD ( 2) C 7 - C 8 /450. BD*( 2) C 7 - C 8 1.45 0.54 0.026
9. BD ( 2) C 7 - C 8 /455. BD*( 2) C 11 - C 12 70.81 0.48 0.164
10. BD ( 1) C 8 - H 9 /162. RY*( 1) C 7 0.82 1.80 0.034
10. BD ( 1) C 8 - H 9 /163. RY*( 2) C 7 1.03 1.65 0.037
10. BD ( 1) C 8 - H 9 /188. RY*( 1) C 11 0.52 1.90 0.028
10. BD ( 1) C 8 - H 9 /189. RY*( 2) C 11 0.58 1.75 0.029
10. BD ( 1) C 8 - H 9 /448. BD*( 1) H 3 - C 7 5.94 1.40 0.082
10. BD ( 1) C 8 - H 9 /449. BD*( 1) C 7 - C 8 2.99 1.58 0.062
10. BD ( 1) C 8 - H 9 /452. BD*( 1) C 8 - C 11 1.17 1.49 0.037
10. BD ( 1) C 8 - H 9 /453. BD*( 1) H 10 - C 11 5.17 1.37 0.075
10. BD ( 1) C 8 - H 9 /495. BD*( 2) C 40 - N 41 0.67 0.99 0.023
11. BD ( 1) C 8 - C 11 /162. RY*( 1) C 7 3.24 2.05 0.073
11. BD ( 1) C 8 - C 11 /197. RY*( 1) C 12 2.40 2.27 0.066
11. BD ( 1) C 8 - C 11 /199. RY*( 3) C 12 0.99 2.25 0.042
11. BD ( 1) C 8 - C 11 /447. BD*( 1) C 2 - C 7 2.65 1.69 0.060
11. BD ( 1) C 8 - C 11 /449. BD*( 1) C 7 - C 8 4.84 1.84 0.084
11. BD ( 1) C 8 - C 11 /451. BD*( 1) C 8 - H 9 1.70 1.68 0.048
11. BD ( 1) C 8 - C 11 /453. BD*( 1) H 10 - C 11 1.71 1.62 0.047
11. BD ( 1) C 8 - C 11 /454. BD*( 1) C 11 - C 12 5.93 1.76 0.091
11. BD ( 1) C 8 - C 11 /456. BD*( 1) C 12 - C 13 4.84 1.66 0.080
12. BD ( 1) H 10 - C 11 /172. RY*( 2) C 8 1.90 1.87 0.053
12. BD ( 1) H 10 - C 11 /199. RY*( 3) C 12 1.44 2.06 0.049
12. BD ( 1) H 10 - C 11 /451. BD*( 1) C 8 - H 9 5.19 1.49 0.079
12. BD ( 1) H 10 - C 11 /452. BD*( 1) C 8 - C 11 1.21 1.55 0.039
12. BD ( 1) H 10 - C 11 /454. BD*( 1) C 11 - C 12 1.29 1.57 0.040
12. BD ( 1) H 10 - C 11 /457. BD*( 1) C 12 - C 40 6.89 1.52 0.092
12. BD ( 1) H 10 - C 11 /492. BD*( 2) C 38 - N 39 1.22 1.00 0.031
13. BD ( 1) C 11 - C 12 /172. RY*( 2) C 8 2.19 2.11 0.061
13. BD ( 1) C 11 - C 12 /206. RY*( 1) C 13 2.04 2.22 0.060
13. BD ( 1) C 11 - C 12 /208. RY*( 3) C 13 0.65 2.23 0.034
13. BD ( 1) C 11 - C 12 /424. RY*( 1) C 40 0.56 1.58 0.027
13. BD ( 1) C 11 - C 12 /425. RY*( 2) C 40 1.61 1.94 0.050
13. BD ( 1) C 11 - C 12 /449. BD*( 1) C 7 - C 8 2.06 1.88 0.056
13. BD ( 1) C 11 - C 12 /452. BD*( 1) C 8 - C 11 5.37 1.79 0.088
13. BD ( 1) C 11 - C 12 /453. BD*( 1) H 10 - C 11 1.51 1.66 0.045
13. BD ( 1) C 11 - C 12 /456. BD*( 1) C 12 - C 13 7.28 1.70 0.099
13. BD ( 1) C 11 - C 12 /457. BD*( 1) C 12 - C 40 6.66 1.76 0.097
13. BD ( 1) C 11 - C 12 /458. BD*( 1) C 13 - C 14 3.45 1.77 0.070
13. BD ( 1) C 11 - C 12 /494. BD*( 1) C 40 - N 41 6.33 2.13 0.104
13. BD ( 1) C 11 - C 12 /495. BD*( 2) C 40 - N 41 1.69 1.29 0.042
14. BD ( 2) C 11 - C 12 /173. RY*( 3) C 8 2.19 1.15 0.048
14. BD ( 2) C 11 - C 12 /207. RY*( 2) C 13 3.26 1.70 0.071
14. BD ( 2) C 11 - C 12 /426. RY*( 3) C 40 2.94 2.02 0.074
14. BD ( 2) C 11 - C 12 /450. BD*( 2) C 7 - C 8 10.79 0.59 0.073
14. BD ( 2) C 11 - C 12 /455. BD*( 2) C 11 - C 12 2.85 0.53 0.035
14. BD ( 2) C 11 - C 12 /459. BD*( 2) C 13 - C 14 47.65 0.50 0.138
14. BD ( 2) C 11 - C 12 /496. BD*( 3) C 40 - N 41 33.25 0.67 0.140
15. BD ( 1) C 12 - C 13 /188. RY*( 1) C 11 1.30 2.17 0.048
15. BD ( 1) C 12 - C 13 /189. RY*( 2) C 11 0.84 2.02 0.037
15. BD ( 1) C 12 - C 13 /215. RY*( 1) C 14 1.32 1.87 0.045
15. BD ( 1) C 12 - C 13 /216. RY*( 2) C 14 0.57 2.06 0.031
15. BD ( 1) C 12 - C 13 /406. RY*( 1) C 38 0.82 1.54 0.032
15. BD ( 1) C 12 - C 13 /407. RY*( 2) C 38 1.65 1.89 0.050
15. BD ( 1) C 12 - C 13 /425. RY*( 2) C 40 1.40 1.91 0.047
15. BD ( 1) C 12 - C 13 /452. BD*( 1) C 8 - C 11 2.60 1.76 0.061
15. BD ( 1) C 12 - C 13 /454. BD*( 1) C 11 - C 12 6.39 1.77 0.096
15. BD ( 1) C 12 - C 13 /457. BD*( 1) C 12 - C 40 3.93 1.73 0.074
15. BD ( 1) C 12 - C 13 /458. BD*( 1) C 13 - C 14 7.51 1.73 0.102
15. BD ( 1) C 12 - C 13 /460. BD*( 1) C 13 - C 38 4.07 1.66 0.074
15. BD ( 1) C 12 - C 13 /461. BD*( 1) C 14 - C 15 4.17 1.60 0.073
15. BD ( 1) C 12 - C 13 /491. BD*( 1) C 38 - N 39 5.85 2.04 0.098
15. BD ( 1) C 12 - C 13 /492. BD*( 2) C 38 - N 39 3.23 1.20 0.056
15. BD ( 1) C 12 - C 13 /494. BD*( 1) C 40 - N 41 4.93 2.10 0.092
15. BD ( 1) C 12 - C 13 /495. BD*( 2) C 40 - N 41 1.87 1.26 0.044
16. BD ( 1) C 12 - C 40 /189. RY*( 2) C 11 1.41 2.04 0.048
16. BD ( 1) C 12 - C 40 /206. RY*( 1) C 13 1.58 2.20 0.053
16. BD ( 1) C 12 - C 40 /208. RY*( 3) C 13 0.60 2.21 0.033
16. BD ( 1) C 12 - C 40 /433. RY*( 1) N 41 3.58 2.44 0.084
16. BD ( 1) C 12 - C 40 /453. BD*( 1) H 10 - C 11 3.55 1.65 0.069
16. BD ( 1) C 12 - C 40 /454. BD*( 1) C 11 - C 12 6.08 1.79 0.093
16. BD ( 1) C 12 - C 40 /456. BD*( 1) C 12 - C 13 4.48 1.69 0.078
16. BD ( 1) C 12 - C 40 /460. BD*( 1) C 13 - C 38 3.55 1.68 0.069
16. BD ( 1) C 12 - C 40 /494. BD*( 1) C 40 - N 41 13.28 2.12 0.150
17. BD ( 1) C 13 - C 14 /197. RY*( 1) C 12 2.46 2.37 0.069
17. BD ( 1) C 13 - C 14 /224. RY*( 1) C 15 1.89 2.05 0.056
17. BD ( 1) C 13 - C 14 /225. RY*( 2) C 15 0.94 2.00 0.039
17. BD ( 1) C 13 - C 14 /398. RY*( 2) F 37 0.59 2.88 0.037
17. BD ( 1) C 13 - C 14 /407. RY*( 2) C 38 1.41 1.98 0.047
17. BD ( 1) C 13 - C 14 /454. BD*( 1) C 11 - C 12 2.28 1.87 0.058
17. BD ( 1) C 13 - C 14 /456. BD*( 1) C 12 - C 13 8.12 1.76 0.107
17. BD ( 1) C 13 - C 14 /460. BD*( 1) C 13 - C 38 4.88 1.75 0.083
17. BD ( 1) C 13 - C 14 /461. BD*( 1) C 14 - C 15 6.05 1.69 0.091
17. BD ( 1) C 13 - C 14 /463. BD*( 1) C 15 - C 16 1.84 1.86 0.052
17. BD ( 1) C 13 - C 14 /491. BD*( 1) C 38 - N 39 5.49 2.14 0.097
17. BD ( 1) C 13 - C 14 /492. BD*( 2) C 38 - N 39 1.52 1.29 0.040
18. BD ( 2) C 13 - C 14 /198. RY*( 2) C 12 3.19 1.29 0.060
18. BD ( 2) C 13 - C 14 /226. RY*( 3) C 15 0.51 1.81 0.028
18. BD ( 2) C 13 - C 14 /227. RY*( 4) C 15 1.29 2.42 0.052
18. BD ( 2) C 13 - C 14 /397. RY*( 1) F 37 2.18 2.02 0.062
18. BD ( 2) C 13 - C 14 /409. RY*( 4) C 38 1.67 2.12 0.056
18. BD ( 2) C 13 - C 14 /455. BD*( 2) C 11 - C 12 13.22 0.59 0.081
18. BD ( 2) C 13 - C 14 /464. BD*( 2) C 15 - C 16 27.94 0.55 0.112
18. BD ( 2) C 13 - C 14 /493. BD*( 3) C 38 - N 39 21.04 0.70 0.112
19. BD ( 1) C 13 - C 38 /197. RY*( 1) C 12 2.07 2.34 0.063
19. BD ( 1) C 13 - C 38 /216. RY*( 2) C 14 1.10 2.12 0.043
19. BD ( 1) C 13 - C 38 /415. RY*( 1) N 39 3.52 2.43 0.083
19. BD ( 1) C 13 - C 38 /456. BD*( 1) C 12 - C 13 4.36 1.73 0.078
19. BD ( 1) C 13 - C 38 /457. BD*( 1) C 12 - C 40 4.12 1.79 0.077
19. BD ( 1) C 13 - C 38 /458. BD*( 1) C 13 - C 14 4.53 1.80 0.081
19. BD ( 1) C 13 - C 38 /462. BD*( 1) C 14 - F 37 5.42 1.48 0.080
19. BD ( 1) C 13 - C 38 /491. BD*( 1) C 38 - N 39 12.65 2.11 0.146
20. BD ( 1) C 14 - C 15 /206. RY*( 1) C 13 3.39 2.24 0.078
20. BD ( 1) C 14 - C 15 /208. RY*( 3) C 13 0.55 2.25 0.032
20. BD ( 1) C 14 - C 15 /233. RY*( 1) C 16 3.06 2.08 0.071
20. BD ( 1) C 14 - C 15 /398. RY*( 2) F 37 0.58 2.84 0.036
20. BD ( 1) C 14 - C 15 /456. BD*( 1) C 12 - C 13 3.19 1.72 0.066
20. BD ( 1) C 14 - C 15 /458. BD*( 1) C 13 - C 14 6.64 1.79 0.097
20. BD ( 1) C 14 - C 15 /463. BD*( 1) C 15 - C 16 7.39 1.82 0.104
20. BD ( 1) C 14 - C 15 /467. BD*( 1) C 16 - C 19 3.63 1.72 0.071
21. BD ( 1) C 14 - F 37 /215. RY*( 1) C 14 0.82 2.31 0.039
21. BD ( 1) C 14 - F 37 /458. BD*( 1) C 13 - C 14 1.07 2.17 0.043
21. BD ( 1) C 14 - F 37 /460. BD*( 1) C 13 - C 38 2.87 2.10 0.070
21. BD ( 1) C 14 - F 37 /465. BD*( 1) C 15 -Cl 36 3.00 1.72 0.064
22. BD ( 1) C 15 - C 16 /215. RY*( 1) C 14 2.70 1.99 0.066
22. BD ( 1) C 15 - C 16 /251. RY*( 2) C 19 3.31 2.16 0.076
22. BD ( 1) C 15 - C 16 /458. BD*( 1) C 13 - C 14 2.67 1.85 0.063
22. BD ( 1) C 15 - C 16 /461. BD*( 1) C 14 - C 15 6.27 1.72 0.093
22. BD ( 1) C 15 - C 16 /465. BD*( 1) C 15 -Cl 36 0.60 1.40 0.026
22. BD ( 1) C 15 - C 16 /466. BD*( 1) C 16 - H 17 2.77 1.73 0.062
22. BD ( 1) C 15 - C 16 /467. BD*( 1) C 16 - C 19 5.54 1.78 0.089
22. BD ( 1) C 15 - C 16 /469. BD*( 1) C 19 - C 20 2.13 1.88 0.057
23. BD ( 2) C 15 - C 16 /217. RY*( 3) C 14 2.20 1.33 0.050
23. BD ( 2) C 15 - C 16 /252. RY*( 3) C 19 2.68 1.69 0.063
23. BD ( 2) C 15 - C 16 /388. RY*( 1)Cl 36 2.45 1.45 0.055
23. BD ( 2) C 15 - C 16 /459. BD*( 2) C 13 - C 14 19.03 0.57 0.096
23. BD ( 2) C 15 - C 16 /464. BD*( 2) C 15 - C 16 1.22 0.56 0.024
23. BD ( 2) C 15 - C 16 /470. BD*( 2) C 19 - C 20 32.47 0.58 0.123
24. BD ( 1) C 15 -Cl 36 /215. RY*( 1) C 14 0.68 1.98 0.033
24. BD ( 1) C 15 -Cl 36 /216. RY*( 2) C 14 1.00 2.17 0.042
24. BD ( 1) C 15 -Cl 36 /233. RY*( 1) C 16 1.74 2.13 0.054
24. BD ( 1) C 15 -Cl 36 /407. RY*( 2) C 38 0.63 2.00 0.032
24. BD ( 1) C 15 -Cl 36 /462. BD*( 1) C 14 - F 37 3.45 1.52 0.065
24. BD ( 1) C 15 -Cl 36 /463. BD*( 1) C 15 - C 16 1.66 1.87 0.050
24. BD ( 1) C 15 -Cl 36 /466. BD*( 1) C 16 - H 17 3.65 1.72 0.071
24. BD ( 1) C 15 -Cl 36 /492. BD*( 2) C 38 - N 39 0.73 1.31 0.028
25. BD ( 1) C 16 - H 17 /225. RY*( 2) C 15 1.31 1.72 0.043
25. BD ( 1) C 16 - H 17 /228. RY*( 5) C 15 0.52 3.12 0.036
25. BD ( 1) C 16 - H 17 /251. RY*( 2) C 19 0.90 1.85 0.037
25. BD ( 1) C 16 - H 17 /463. BD*( 1) C 15 - C 16 3.23 1.57 0.064
25. BD ( 1) C 16 - H 17 /465. BD*( 1) C 15 -Cl 36 9.83 1.09 0.093
25. BD ( 1) C 16 - H 17 /467. BD*( 1) C 16 - C 19 0.99 1.47 0.034
25. BD ( 1) C 16 - H 17 /468. BD*( 1) H 18 - C 19 4.65 1.40 0.072
25. BD ( 1) C 16 - H 17 /489. BD*( 2) C 34 - N 35 0.72 1.01 0.024
26. BD ( 1) C 16 - C 19 /224. RY*( 1) C 15 3.56 1.98 0.075
26. BD ( 1) C 16 - C 19 /259. RY*( 1) C 20 2.20 2.15 0.062
26. BD ( 1) C 16 - C 19 /261. RY*( 3) C 20 1.21 2.21 0.046
26. BD ( 1) C 16 - C 19 /461. BD*( 1) C 14 - C 15 4.43 1.63 0.076
26. BD ( 1) C 16 - C 19 /463. BD*( 1) C 15 - C 16 5.65 1.79 0.090
26. BD ( 1) C 16 - C 19 /466. BD*( 1) C 16 - H 17 1.56 1.64 0.045
26. BD ( 1) C 16 - C 19 /468. BD*( 1) H 18 - C 19 1.55 1.61 0.045
26. BD ( 1) C 16 - C 19 /469. BD*( 1) C 19 - C 20 5.60 1.79 0.089
26. BD ( 1) C 16 - C 19 /471. BD*( 1) C 20 - C 21 5.02 1.62 0.081
27. BD ( 1) H 18 - C 19 /234. RY*( 2) C 16 1.66 1.81 0.049
27. BD ( 1) H 18 - C 19 /261. RY*( 3) C 20 1.78 2.03 0.054
27. BD ( 1) H 18 - C 19 /466. BD*( 1) C 16 - H 17 4.73 1.45 0.074
27. BD ( 1) H 18 - C 19 /467. BD*( 1) C 16 - C 19 1.01 1.50 0.035
27. BD ( 1) H 18 - C 19 /469. BD*( 1) C 19 - C 20 2.59 1.60 0.058
27. BD ( 1) H 18 - C 19 /472. BD*( 1) C 20 - C 34 7.54 1.51 0.095
28. BD ( 1) C 19 - C 20 /233. RY*( 1) C 16 0.57 2.12 0.031
28. BD ( 1) C 19 - C 20 /234. RY*( 2) C 16 1.74 2.07 0.054
28. BD ( 1) C 19 - C 20 /268. RY*( 1) C 21 2.66 2.10 0.067
28. BD ( 1) C 19 - C 20 /370. RY*( 1) C 34 0.73 1.62 0.031
28. BD ( 1) C 19 - C 20 /371. RY*( 2) C 34 1.50 1.97 0.049
28. BD ( 1) C 19 - C 20 /463. BD*( 1) C 15 - C 16 2.07 1.86 0.056
28. BD ( 1) C 19 - C 20 /467. BD*( 1) C 16 - C 19 5.08 1.76 0.085
28. BD ( 1) C 19 - C 20 /468. BD*( 1) H 18 - C 19 2.27 1.68 0.055
28. BD ( 1) C 19 - C 20 /471. BD*( 1) C 20 - C 21 7.34 1.69 0.100
28. BD ( 1) C 19 - C 20 /472. BD*( 1) C 20 - C 34 7.00 1.76 0.099
28. BD ( 1) C 19 - C 20 /473. BD*( 1) C 21 - C 22 2.83 1.84 0.064
28. BD ( 1) C 19 - C 20 /488. BD*( 1) C 34 - N 35 6.40 2.14 0.105
28. BD ( 1) C 19 - C 20 /489. BD*( 2) C 34 - N 35 2.09 1.30 0.047
29. BD ( 2) C 19 - C 20 /235. RY*( 3) C 16 2.12 1.15 0.046
29. BD ( 2) C 19 - C 20 /270. RY*( 3) C 21 1.75 1.41 0.047
29. BD ( 2) C 19 - C 20 /271. RY*( 4) C 21 0.81 2.51 0.042
29. BD ( 2) C 19 - C 20 /372. RY*( 3) C 34 2.59 2.02 0.068
29. BD ( 2) C 19 - C 20 /464. BD*( 2) C 15 - C 16 16.63 0.55 0.086
29. BD ( 2) C 19 - C 20 /470. BD*( 2) C 19 - C 20 0.99 0.57 0.021
29. BD ( 2) C 19 - C 20 /474. BD*( 2) C 21 - C 22 32.30 0.53 0.118
29. BD ( 2) C 19 - C 20 /490. BD*( 3) C 34 - N 35 28.76 0.69 0.130
30. BD ( 1) C 20 - C 21 /250. RY*( 1) C 19 2.53 2.01 0.064
30. BD ( 1) C 20 - C 21 /251. RY*( 2) C 19 0.64 2.09 0.033
30. BD ( 1) C 20 - C 21 /277. RY*( 1) C 22 2.34 2.02 0.062
30. BD ( 1) C 20 - C 21 /362. RY*( 2)Cl 33 0.51 2.10 0.030
30. BD ( 1) C 20 - C 21 /371. RY*( 2) C 34 1.47 1.92 0.048
30. BD ( 1) C 20 - C 21 /467. BD*( 1) C 16 - C 19 3.27 1.71 0.067
30. BD ( 1) C 20 - C 21 /469. BD*( 1) C 19 - C 20 7.64 1.81 0.105
30. BD ( 1) C 20 - C 21 /472. BD*( 1) C 20 - C 34 3.90 1.71 0.073
30. BD ( 1) C 20 - C 21 /473. BD*( 1) C 21 - C 22 8.25 1.79 0.108
30. BD ( 1) C 20 - C 21 /476. BD*( 1) C 22 - C 23 4.22 1.61 0.074
30. BD ( 1) C 20 - C 21 /488. BD*( 1) C 34 - N 35 4.82 2.09 0.090
30. BD ( 1) C 20 - C 21 /489. BD*( 2) C 34 - N 35 1.71 1.25 0.041
31. BD ( 1) C 20 - C 34 /250. RY*( 1) C 19 1.79 2.04 0.054
31. BD ( 1) C 20 - C 34 /268. RY*( 1) C 21 1.41 2.07 0.048
31. BD ( 1) C 20 - C 34 /269. RY*( 2) C 21 0.61 1.95 0.031
31. BD ( 1) C 20 - C 34 /379. RY*( 1) N 35 3.52 2.40 0.083
31. BD ( 1) C 20 - C 34 /468. BD*( 1) H 18 - C 19 3.63 1.65 0.069
31. BD ( 1) C 20 - C 34 /469. BD*( 1) C 19 - C 20 6.40 1.83 0.097
31. BD ( 1) C 20 - C 34 /471. BD*( 1) C 20 - C 21 4.43 1.66 0.077
31. BD ( 1) C 20 - C 34 /475. BD*( 1) C 21 -Cl 33 3.63 1.32 0.062
31. BD ( 1) C 20 - C 34 /488. BD*( 1) C 34 - N 35 13.22 2.11 0.150
32. BD ( 1) C 21 - C 22 /259. RY*( 1) C 20 2.73 2.29 0.071
32. BD ( 1) C 21 - C 22 /286. RY*( 1) C 23 2.23 1.93 0.059
32. BD ( 1) C 21 - C 22 /469. BD*( 1) C 19 - C 20 1.87 1.93 0.054
32. BD ( 1) C 21 - C 22 /471. BD*( 1) C 20 - C 21 8.17 1.76 0.108
32. BD ( 1) C 21 - C 22 /475. BD*( 1) C 21 -Cl 33 0.56 1.42 0.025
32. BD ( 1) C 21 - C 22 /476. BD*( 1) C 22 - C 23 7.26 1.74 0.101
32. BD ( 1) C 21 - C 22 /477. BD*( 1) C 22 -Cl 32 0.73 1.43 0.029
32. BD ( 1) C 21 - C 22 /478. BD*( 1) C 23 - C 24 1.57 1.93 0.049
33. BD ( 2) C 21 - C 22 /260. RY*( 2) C 20 2.74 1.36 0.056
33. BD ( 2) C 21 - C 22 /288. RY*( 3) C 23 2.40 1.52 0.055
33. BD ( 2) C 21 - C 22 /352. RY*( 1)Cl 32 2.76 1.49 0.059
33. BD ( 2) C 21 - C 22 /361. RY*( 1)Cl 33 2.20 1.49 0.052
33. BD ( 2) C 21 - C 22 /470. BD*( 2) C 19 - C 20 13.14 0.63 0.083
33. BD ( 2) C 21 - C 22 /479. BD*( 2) C 23 - C 24 18.90 0.63 0.099
34. BD ( 1) C 21 -Cl 33 /259. RY*( 1) C 20 1.25 2.21 0.047
34. BD ( 1) C 21 -Cl 33 /268. RY*( 1) C 21 0.54 2.09 0.030
34. BD ( 1) C 21 -Cl 33 /277. RY*( 1) C 22 0.53 2.06 0.030
34. BD ( 1) C 21 -Cl 33 /278. RY*( 2) C 22 1.57 1.99 0.050
34. BD ( 1) C 21 -Cl 33 /472. BD*( 1) C 20 - C 34 4.00 1.76 0.075
34. BD ( 1) C 21 -Cl 33 /473. BD*( 1) C 21 - C 22 1.83 1.83 0.052
34. BD ( 1) C 21 -Cl 33 /477. BD*( 1) C 22 -Cl 32 6.56 1.35 0.084
35. BD ( 1) C 22 - C 23 /268. RY*( 1) C 21 3.18 2.05 0.072
35. BD ( 1) C 22 - C 23 /295. RY*( 1) C 24 2.27 2.08 0.062
35. BD ( 1) C 22 - C 23 /296. RY*( 2) C 24 1.28 1.87 0.044
35. BD ( 1) C 22 - C 23 /308. RY*( 1) C 26 0.51 1.86 0.027
35. BD ( 1) C 22 - C 23 /344. RY*( 2) F 31 0.85 2.75 0.043
35. BD ( 1) C 22 - C 23 /471. BD*( 1) C 20 - C 21 4.36 1.65 0.076
35. BD ( 1) C 22 - C 23 /473. BD*( 1) C 21 - C 22 8.40 1.80 0.110
35. BD ( 1) C 22 - C 23 /478. BD*( 1) C 23 - C 24 6.07 1.81 0.094
35. BD ( 1) C 22 - C 23 /482. BD*( 1) C 24 - C 26 3.37 1.67 0.067
36. BD ( 1) C 22 -Cl 32 /268. RY*( 1) C 21 0.58 2.09 0.031
36. BD ( 1) C 22 -Cl 32 /269. RY*( 2) C 21 1.65 1.97 0.051
36. BD ( 1) C 22 -Cl 32 /287. RY*( 2) C 23 1.38 2.04 0.048
36. BD ( 1) C 22 -Cl 32 /473. BD*( 1) C 21 - C 22 2.23 1.83 0.057
36. BD ( 1) C 22 -Cl 32 /475. BD*( 1) C 21 -Cl 33 6.47 1.34 0.083
36. BD ( 1) C 22 -Cl 32 /480. BD*( 1) C 23 - F 31 4.92 1.49 0.076
36. BD ( 1) C 22 -Cl 32 /489. BD*( 2) C 34 - N 35 0.69 1.29 0.027
37. BD ( 1) C 23 - C 24 /277. RY*( 1) C 22 3.00 2.09 0.071
37. BD ( 1) C 23 - C 24 /278. RY*( 2) C 22 0.64 2.02 0.032
37. BD ( 1) C 23 - C 24 /308. RY*( 1) C 26 3.26 1.93 0.071
37. BD ( 1) C 23 - C 24 /344. RY*( 2) F 31 0.52 2.81 0.034
37. BD ( 1) C 23 - C 24 /473. BD*( 1) C 21 - C 22 2.67 1.87 0.063
37. BD ( 1) C 23 - C 24 /476. BD*( 1) C 22 - C 23 5.66 1.69 0.088
37. BD ( 1) C 23 - C 24 /481. BD*( 1) C 24 - H 25 2.52 1.72 0.059
37. BD ( 1) C 23 - C 24 /482. BD*( 1) C 24 - C 26 4.40 1.73 0.078
37. BD ( 1) C 23 - C 24 /483. BD*( 1) C 26 - C 27 1.93 1.91 0.054
38. BD ( 2) C 23 - C 24 /279. RY*( 3) C 22 1.04 1.51 0.036
38. BD ( 2) C 23 - C 24 /280. RY*( 4) C 22 0.71 2.49 0.039
38. BD ( 2) C 23 - C 24 /311. RY*( 4) C 26 2.38 1.69 0.058
38. BD ( 2) C 23 - C 24 /343. RY*( 1) F 31 2.11 2.01 0.060
38. BD ( 2) C 23 - C 24 /474. BD*( 2) C 21 - C 22 19.69 0.55 0.096
38. BD ( 2) C 23 - C 24 /484. BD*( 2) C 26 - C 27 20.43 0.61 0.100
39. BD ( 1) C 23 - F 31 /286. RY*( 1) C 23 0.94 2.24 0.041
39. BD ( 1) C 23 - F 31 /477. BD*( 1) C 22 -Cl 32 2.08 1.73 0.054
39. BD ( 1) C 23 - F 31 /478. BD*( 1) C 23 - C 24 1.13 2.23 0.045
39. BD ( 1) C 23 - F 31 /481. BD*( 1) C 24 - H 25 2.08 2.06 0.059
40. BD ( 1) C 24 - H 25 /287. RY*( 2) C 23 2.13 1.79 0.055
40. BD ( 1) C 24 - H 25 /308. RY*( 1) C 26 0.66 1.64 0.030
40. BD ( 1) C 24 - H 25 /309. RY*( 2) C 26 1.07 1.71 0.038
40. BD ( 1) C 24 - H 25 /478. BD*( 1) C 23 - C 24 2.55 1.59 0.057
40. BD ( 1) C 24 - H 25 /480. BD*( 1) C 23 - F 31 9.37 1.24 0.096
40. BD ( 1) C 24 - H 25 /482. BD*( 1) C 24 - C 26 0.83 1.45 0.031
40. BD ( 1) C 24 - H 25 /485. BD*( 1) C 26 - F 30 7.50 1.25 0.086
41. BD ( 1) C 24 - C 26 /286. RY*( 1) C 23 2.70 1.79 0.062
41. BD ( 1) C 24 - C 26 /287. RY*( 2) C 23 0.72 1.98 0.034
41. BD ( 1) C 24 - C 26 /317. RY*( 1) C 27 3.39 1.99 0.074
41. BD ( 1) C 24 - C 26 /335. RY*( 2) F 30 0.88 2.70 0.044
41. BD ( 1) C 24 - C 26 /476. BD*( 1) C 22 - C 23 4.70 1.59 0.078
41. BD ( 1) C 24 - C 26 /478. BD*( 1) C 23 - C 24 5.04 1.79 0.085
41. BD ( 1) C 24 - C 26 /481. BD*( 1) C 24 - H 25 0.97 1.62 0.036
41. BD ( 1) C 24 - C 26 /483. BD*( 1) C 26 - C 27 5.07 1.81 0.086
41. BD ( 1) C 24 - C 26 /487. BD*( 1) C 27 - H 29 2.62 1.65 0.059
42. BD ( 1) C 26 - C 27 /295. RY*( 1) C 24 2.33 2.14 0.063
42. BD ( 1) C 26 - C 27 /296. RY*( 2) C 24 1.66 1.93 0.051
42. BD ( 1) C 26 - C 27 /478. BD*( 1) C 23 - C 24 2.26 1.88 0.058
42. BD ( 1) C 26 - C 27 /482. BD*( 1) C 24 - C 26 5.60 1.73 0.088
42. BD ( 1) C 26 - C 27 /486. BD*( 1) C 27 - H 28 1.21 1.74 0.041
42. BD ( 1) C 26 - C 27 /487. BD*( 1) C 27 - H 29 1.74 1.74 0.049
43. BD ( 2) C 26 - C 27 /297. RY*( 3) C 24 2.57 1.37 0.054
43. BD ( 2) C 26 - C 27 /334. RY*( 1) F 30 2.13 2.01 0.059
43. BD ( 2) C 26 - C 27 /479. BD*( 2) C 23 - C 24 18.87 0.59 0.097
44. BD ( 1) C 26 - F 30 /308. RY*( 1) C 26 0.76 2.26 0.037
44. BD ( 1) C 26 - F 30 /481. BD*( 1) C 24 - H 25 1.28 2.05 0.046
44. BD ( 1) C 26 - F 30 /483. BD*( 1) C 26 - C 27 0.94 2.24 0.041
44. BD ( 1) C 26 - F 30 /486. BD*( 1) C 27 - H 28 1.76 2.07 0.054
45. BD ( 1) C 27 - H 28 /309. RY*( 2) C 26 2.84 1.71 0.062
45. BD ( 1) C 27 - H 28 /483. BD*( 1) C 26 - C 27 1.33 1.62 0.041
45. BD ( 1) C 27 - H 28 /485. BD*( 1) C 26 - F 30 10.21 1.25 0.101
46. BD ( 1) C 27 - H 29 /308. RY*( 1) C 26 1.57 1.64 0.045
46. BD ( 1) C 27 - H 29 /482. BD*( 1) C 24 - C 26 7.35 1.45 0.092
46. BD ( 1) C 27 - H 29 /483. BD*( 1) C 26 - C 27 1.61 1.62 0.046
46. BD ( 1) C 27 - H 29 /485. BD*( 1) C 26 - F 30 1.84 1.25 0.043
47. BD ( 1) C 34 - N 35 /370. RY*( 1) C 34 1.33 1.99 0.046
47. BD ( 1) C 34 - N 35 /472. BD*( 1) C 20 - C 34 10.64 2.14 0.135
48. BD ( 2) C 34 - N 35 /261. RY*( 3) C 20 0.93 1.78 0.036
48. BD ( 2) C 34 - N 35 /466. BD*( 1) C 16 - H 17 0.52 1.21 0.022
48. BD ( 2) C 34 - N 35 /469. BD*( 1) C 19 - C 20 3.05 1.36 0.058
48. BD ( 2) C 34 - N 35 /471. BD*( 1) C 20 - C 21 4.22 1.19 0.064
49. BD ( 3) C 34 - N 35 /260. RY*( 2) C 20 2.03 1.39 0.048
49. BD ( 3) C 34 - N 35 /470. BD*( 2) C 19 - C 20 9.65 0.66 0.074
50. BD ( 1) C 38 - N 39 /406. RY*( 1) C 38 1.32 2.01 0.046
50. BD ( 1) C 38 - N 39 /460. BD*( 1) C 13 - C 38 10.07 2.13 0.131
51. BD ( 2) C 38 - N 39 /208. RY*( 3) C 13 0.99 1.79 0.038
51. BD ( 2) C 38 - N 39 /453. BD*( 1) H 10 - C 11 0.68 1.23 0.026
51. BD ( 2) C 38 - N 39 /456. BD*( 1) C 12 - C 13 2.98 1.26 0.055
51. BD ( 2) C 38 - N 39 /458. BD*( 1) C 13 - C 14 3.27 1.33 0.059
52. BD ( 3) C 38 - N 39 /207. RY*( 2) C 13 1.10 1.85 0.041
52. BD ( 3) C 38 - N 39 /459. BD*( 2) C 13 - C 14 11.36 0.65 0.082
53. BD ( 1) C 40 - N 41 /424. RY*( 1) C 40 1.27 1.96 0.045
53. BD ( 1) C 40 - N 41 /457. BD*( 1) C 12 - C 40 10.76 2.15 0.136
54. BD ( 2) C 40 - N 41 /199. RY*( 3) C 12 0.79 1.80 0.034
54. BD ( 2) C 40 - N 41 /454. BD*( 1) C 11 - C 12 3.44 1.31 0.060
54. BD ( 2) C 40 - N 41 /456. BD*( 1) C 12 - C 13 4.36 1.21 0.065
55. BD ( 3) C 40 - N 41 /198. RY*( 2) C 12 2.10 1.33 0.047
55. BD ( 3) C 40 - N 41 /455. BD*( 2) C 11 - C 12 7.82 0.63 0.067
56. CR ( 1) C 1 /132. RY*( 1) C 2 1.07 11.95 0.101
56. CR ( 1) C 1 /133. RY*( 2) C 2 1.59 12.39 0.126
56. CR ( 1) C 1 /154. RY*( 1) H 5 0.59 11.54 0.074
56. CR ( 1) C 1 /158. RY*( 1) H 6 0.67 11.54 0.078
56. CR ( 1) C 1 /446. BD*( 1) C 2 - O 4 1.21 11.98 0.108
56. CR ( 1) C 1 /447. BD*( 1) C 2 - C 7 1.27 11.81 0.111
57. CR ( 1) C 2 /125. RY*( 3) C 1 1.59 11.93 0.123
57. CR ( 1) C 2 /163. RY*( 2) C 7 0.97 12.08 0.097
57. CR ( 1) C 2 /442. BD*( 1) C 1 - C 2 0.96 12.02 0.097
57. CR ( 1) C 2 /444. BD*( 1) C 1 - H 5 0.89 11.90 0.092
57. CR ( 1) C 2 /445. BD*( 1) C 1 - H 6 0.72 11.92 0.083
57. CR ( 1) C 2 /448. BD*( 1) H 3 - C 7 0.60 11.83 0.075
57. CR ( 1) C 2 /449. BD*( 1) C 7 - C 8 1.03 12.02 0.100
58. CR ( 1) O 4 /132. RY*( 1) C 2 5.95 21.06 0.318
58. CR ( 1) O 4 /442. BD*( 1) C 1 - C 2 1.19 21.07 0.143
58. CR ( 1) O 4 /447. BD*( 1) C 2 - C 7 0.88 20.92 0.123
59. CR ( 1) C 7 /133. RY*( 2) C 2 2.07 12.48 0.144
59. CR ( 1) C 7 /141. RY*( 1) H 3 0.61 11.60 0.075
59. CR ( 1) C 7 /172. RY*( 2) C 8 1.00 12.26 0.099
59. CR ( 1) C 7 /174. RY*( 4) C 8 0.91 11.87 0.093
59. CR ( 1) C 7 /442. BD*( 1) C 1 - C 2 0.72 12.04 0.084
59. CR ( 1) C 7 /446. BD*( 1) C 2 - O 4 0.58 12.06 0.075
59. CR ( 1) C 7 /449. BD*( 1) C 7 - C 8 0.66 12.04 0.080
59. CR ( 1) C 7 /451. BD*( 1) C 8 - H 9 0.88 11.88 0.092
59. CR ( 1) C 7 /452. BD*( 1) C 8 - C 11 1.35 11.95 0.114
60. CR ( 1) C 8 /163. RY*( 2) C 7 1.13 12.07 0.104
60. CR ( 1) C 8 /165. RY*( 4) C 7 1.21 12.04 0.108
60. CR ( 1) C 8 /180. RY*( 1) H 9 0.86 11.62 0.089
60. CR ( 1) C 8 /189. RY*( 2) C 11 1.55 12.17 0.123
60. CR ( 1) C 8 /447. BD*( 1) C 2 - C 7 1.03 11.86 0.100
60. CR ( 1) C 8 /448. BD*( 1) H 3 - C 7 0.86 11.82 0.090
60. CR ( 1) C 8 /449. BD*( 1) C 7 - C 8 0.69 12.00 0.082
60. CR ( 1) C 8 /453. BD*( 1) H 10 - C 11 0.69 11.79 0.081
60. CR ( 1) C 8 /454. BD*( 1) C 11 - C 12 1.41 11.93 0.116
61. CR ( 1) C 11 /171. RY*( 1) C 8 1.11 12.33 0.105
61. CR ( 1) C 11 /174. RY*( 4) C 8 0.62 11.91 0.077
61. CR ( 1) C 11 /184. RY*( 1) H 10 0.76 11.66 0.084
61. CR ( 1) C 11 /199. RY*( 3) C 12 1.02 12.49 0.101
61. CR ( 1) C 11 /449. BD*( 1) C 7 - C 8 0.95 12.08 0.096
61. CR ( 1) C 11 /451. BD*( 1) C 8 - H 9 0.72 11.93 0.083
61. CR ( 1) C 11 /456. BD*( 1) C 12 - C 13 1.53 11.90 0.121
61. CR ( 1) C 11 /457. BD*( 1) C 12 - C 40 1.23 11.96 0.109
62. CR ( 1) C 12 /189. RY*( 2) C 11 0.68 12.24 0.082
62. CR ( 1) C 12 /191. RY*( 4) C 11 1.16 11.93 0.105
62. CR ( 1) C 12 /208. RY*( 3) C 13 0.65 12.41 0.080
62. CR ( 1) C 12 /424. RY*( 1) C 40 0.87 11.76 0.091
62. CR ( 1) C 12 /427. RY*( 4) C 40 0.63 12.16 0.078
62. CR ( 1) C 12 /452. BD*( 1) C 8 - C 11 1.23 11.98 0.109
62. CR ( 1) C 12 /453. BD*( 1) H 10 - C 11 0.72 11.85 0.083
62. CR ( 1) C 12 /454. BD*( 1) C 11 - C 12 0.88 11.99 0.092
62. CR ( 1) C 12 /458. BD*( 1) C 13 - C 14 1.35 11.95 0.114
62. CR ( 1) C 12 /460. BD*( 1) C 13 - C 38 0.82 11.88 0.089
62. CR ( 1) C 12 /494. BD*( 1) C 40 - N 41 4.04 12.32 0.200
63. CR ( 1) C 13 /199. RY*( 3) C 12 0.56 12.54 0.075
63. CR ( 1) C 13 /200. RY*( 4) C 12 0.81 11.89 0.087
63. CR ( 1) C 13 /216. RY*( 2) C 14 1.54 12.34 0.123
63. CR ( 1) C 13 /406. RY*( 1) C 38 0.97 11.81 0.096
63. CR ( 1) C 13 /408. RY*( 3) C 38 0.66 12.18 0.080
63. CR ( 1) C 13 /454. BD*( 1) C 11 - C 12 1.06 12.05 0.102
63. CR ( 1) C 13 /457. BD*( 1) C 12 - C 40 0.87 12.01 0.092
63. CR ( 1) C 13 /461. BD*( 1) C 14 - C 15 1.70 11.88 0.128
63. CR ( 1) C 13 /462. BD*( 1) C 14 - F 37 0.61 11.69 0.076
63. CR ( 1) C 13 /491. BD*( 1) C 38 - N 39 4.01 12.32 0.199
64. CR ( 1) C 14 /208. RY*( 3) C 13 1.16 12.54 0.108
64. CR ( 1) C 14 /225. RY*( 2) C 15 1.17 12.25 0.107
64. CR ( 1) C 14 /456. BD*( 1) C 12 - C 13 1.52 12.01 0.122
64. CR ( 1) C 14 /458. BD*( 1) C 13 - C 14 1.63 12.08 0.126
64. CR ( 1) C 14 /460. BD*( 1) C 13 - C 38 1.20 12.01 0.108
64. CR ( 1) C 14 /461. BD*( 1) C 14 - C 15 0.68 11.95 0.081
64. CR ( 1) C 14 /462. BD*( 1) C 14 - F 37 2.89 11.76 0.165
64. CR ( 1) C 14 /463. BD*( 1) C 15 - C 16 1.29 12.11 0.112
64. CR ( 1) C 14 /465. BD*( 1) C 15 -Cl 36 0.71 11.63 0.082
65. CR ( 1) C 15 /216. RY*( 2) C 14 1.49 12.39 0.121
65. CR ( 1) C 15 /234. RY*( 2) C 16 1.11 12.30 0.104
65. CR ( 1) C 15 /236. RY*( 4) C 16 1.03 12.02 0.099
65. CR ( 1) C 15 /458. BD*( 1) C 13 - C 14 1.52 12.06 0.122
65. CR ( 1) C 15 /463. BD*( 1) C 15 - C 16 1.62 12.09 0.126
65. CR ( 1) C 15 /465. BD*( 1) C 15 -Cl 36 1.50 11.61 0.118
65. CR ( 1) C 15 /466. BD*( 1) C 16 - H 17 0.77 11.94 0.086
65. CR ( 1) C 15 /467. BD*( 1) C 16 - C 19 1.44 11.99 0.118
66. CR ( 1) C 16 /225. RY*( 2) C 15 2.57 12.14 0.158
66. CR ( 1) C 16 /229. RY*( 6) C 15 0.54 12.16 0.072
66. CR ( 1) C 16 /242. RY*( 1) H 17 0.85 11.64 0.089
66. CR ( 1) C 16 /250. RY*( 1) C 19 1.27 12.20 0.111
66. CR ( 1) C 16 /461. BD*( 1) C 14 - C 15 1.63 11.84 0.125
66. CR ( 1) C 16 /463. BD*( 1) C 15 - C 16 0.84 12.00 0.090
66. CR ( 1) C 16 /465. BD*( 1) C 15 -Cl 36 1.08 11.51 0.100
66. CR ( 1) C 16 /468. BD*( 1) H 18 - C 19 0.66 11.82 0.079
66. CR ( 1) C 16 /469. BD*( 1) C 19 - C 20 1.17 12.00 0.106
67. CR ( 1) C 19 /233. RY*( 1) C 16 0.57 12.29 0.075
67. CR ( 1) C 19 /234. RY*( 2) C 16 0.66 12.24 0.081
67. CR ( 1) C 19 /246. RY*( 1) H 18 1.11 11.66 0.102
67. CR ( 1) C 19 /261. RY*( 3) C 20 1.07 12.46 0.103
67. CR ( 1) C 19 /262. RY*( 4) C 20 0.51 11.92 0.070
67. CR ( 1) C 19 /463. BD*( 1) C 15 - C 16 1.06 12.03 0.102
67. CR ( 1) C 19 /466. BD*( 1) C 16 - H 17 0.61 11.88 0.076
67. CR ( 1) C 19 /469. BD*( 1) C 19 - C 20 0.67 12.03 0.081
67. CR ( 1) C 19 /471. BD*( 1) C 20 - C 21 1.58 11.86 0.124
67. CR ( 1) C 19 /472. BD*( 1) C 20 - C 34 1.43 11.94 0.118
68. CR ( 1) C 20 /251. RY*( 2) C 19 0.95 12.31 0.097
68. CR ( 1) C 20 /254. RY*( 5) C 19 1.07 11.98 0.101
68. CR ( 1) C 20 /269. RY*( 2) C 21 1.60 12.15 0.125
68. CR ( 1) C 20 /370. RY*( 1) C 34 0.93 11.78 0.094
68. CR ( 1) C 20 /373. RY*( 4) C 34 0.63 12.15 0.078
68. CR ( 1) C 20 /467. BD*( 1) C 16 - C 19 1.33 11.93 0.113
68. CR ( 1) C 20 /468. BD*( 1) H 18 - C 19 0.80 11.85 0.087
68. CR ( 1) C 20 /469. BD*( 1) C 19 - C 20 1.08 12.03 0.102
68. CR ( 1) C 20 /473. BD*( 1) C 21 - C 22 1.50 12.01 0.121
68. CR ( 1) C 20 /488. BD*( 1) C 34 - N 35 4.04 12.31 0.200
69. CR ( 1) C 21 /261. RY*( 3) C 20 0.60 12.52 0.078
69. CR ( 1) C 21 /262. RY*( 4) C 20 0.70 11.99 0.082
69. CR ( 1) C 21 /278. RY*( 2) C 22 2.14 12.23 0.145
69. CR ( 1) C 21 /469. BD*( 1) C 19 - C 20 1.11 12.10 0.104
69. CR ( 1) C 21 /472. BD*( 1) C 20 - C 34 0.91 12.00 0.094
69. CR ( 1) C 21 /473. BD*( 1) C 21 - C 22 1.60 12.08 0.125
69. CR ( 1) C 21 /475. BD*( 1) C 21 -Cl 33 1.60 11.59 0.122
69. CR ( 1) C 21 /476. BD*( 1) C 22 - C 23 1.82 11.90 0.133
69. CR ( 1) C 21 /477. BD*( 1) C 22 -Cl 32 0.93 11.60 0.093
70. CR ( 1) C 22 /269. RY*( 2) C 21 2.33 12.21 0.151
70. CR ( 1) C 22 /272. RY*( 5) C 21 0.58 12.17 0.075
70. CR ( 1) C 22 /287. RY*( 2) C 23 1.27 12.28 0.112
70. CR ( 1) C 22 /292. RY*( 7) C 23 0.53 12.32 0.072
70. CR ( 1) C 22 /471. BD*( 1) C 20 - C 21 1.98 11.92 0.138
70. CR ( 1) C 22 /473. BD*( 1) C 21 - C 22 1.83 12.07 0.134
70. CR ( 1) C 22 /475. BD*( 1) C 21 -Cl 33 0.92 11.58 0.092
70. CR ( 1) C 22 /477. BD*( 1) C 22 -Cl 32 1.43 11.59 0.115
70. CR ( 1) C 22 /478. BD*( 1) C 23 - C 24 1.23 12.08 0.109
70. CR ( 1) C 22 /480. BD*( 1) C 23 - F 31 0.51 11.73 0.070
71. CR ( 1) C 23 /278. RY*( 2) C 22 1.35 12.26 0.115
71. CR ( 1) C 23 /296. RY*( 2) C 24 1.05 12.18 0.101
71. CR ( 1) C 23 /298. RY*( 4) C 24 0.97 12.00 0.096
71. CR ( 1) C 23 /473. BD*( 1) C 21 - C 22 1.48 12.11 0.120
71. CR ( 1) C 23 /478. BD*( 1) C 23 - C 24 2.15 12.13 0.145
71. CR ( 1) C 23 /480. BD*( 1) C 23 - F 31 3.18 11.77 0.174
71. CR ( 1) C 23 /481. BD*( 1) C 24 - H 25 0.84 11.96 0.090
71. CR ( 1) C 23 /482. BD*( 1) C 24 - C 26 1.29 11.98 0.112
72. CR ( 1) C 24 /287. RY*( 2) C 23 2.31 12.21 0.150
72. CR ( 1) C 24 /304. RY*( 1) H 25 0.90 11.64 0.092
72. CR ( 1) C 24 /309. RY*( 2) C 26 1.97 12.13 0.138
72. CR ( 1) C 24 /476. BD*( 1) C 22 - C 23 1.76 11.82 0.130
72. CR ( 1) C 24 /478. BD*( 1) C 23 - C 24 0.67 12.02 0.081
72. CR ( 1) C 24 /480. BD*( 1) C 23 - F 31 0.95 11.66 0.094
72. CR ( 1) C 24 /483. BD*( 1) C 26 - C 27 1.09 12.04 0.103
72. CR ( 1) C 24 /485. BD*( 1) C 26 - F 30 0.65 11.67 0.078
73. CR ( 1) C 26 /296. RY*( 2) C 24 1.20 12.16 0.108
73. CR ( 1) C 26 /319. RY*( 3) C 27 2.46 11.91 0.153
73. CR ( 1) C 26 /478. BD*( 1) C 23 - C 24 1.09 12.11 0.103
73. CR ( 1) C 26 /483. BD*( 1) C 26 - C 27 2.18 12.14 0.146
73. CR ( 1) C 26 /485. BD*( 1) C 26 - F 30 3.33 11.77 0.178
73. CR ( 1) C 26 /486. BD*( 1) C 27 - H 28 0.71 11.97 0.082
73. CR ( 1) C 26 /487. BD*( 1) C 27 - H 29 0.81 11.97 0.088
74. CR ( 1) C 27 /308. RY*( 1) C 26 1.55 12.05 0.122
74. CR ( 1) C 27 /309. RY*( 2) C 26 1.61 12.12 0.125
74. CR ( 1) C 27 /314. RY*( 7) C 26 0.65 11.98 0.079
74. CR ( 1) C 27 /326. RY*( 1) H 28 0.74 11.62 0.083
74. CR ( 1) C 27 /330. RY*( 1) H 29 0.77 11.62 0.084
74. CR ( 1) C 27 /482. BD*( 1) C 24 - C 26 1.86 11.86 0.133
74. CR ( 1) C 27 /483. BD*( 1) C 26 - C 27 0.62 12.03 0.077
74. CR ( 1) C 27 /485. BD*( 1) C 26 - F 30 0.94 11.66 0.094
75. CR ( 1) F 30 /308. RY*( 1) C 26 2.78 26.96 0.245
75. CR ( 1) F 30 /309. RY*( 2) C 26 0.69 27.03 0.122
75. CR ( 1) F 30 /483. BD*( 1) C 26 - C 27 0.53 26.94 0.107
76. CR ( 1) F 31 /286. RY*( 1) C 23 3.43 26.93 0.272
76. CR ( 1) F 31 /478. BD*( 1) C 23 - C 24 0.52 26.92 0.106
78. CR ( 2)Cl 32 /277. RY*( 1) C 22 2.38 12.54 0.154
78. CR ( 2)Cl 32 /473. BD*( 1) C 21 - C 22 1.32 12.31 0.115
78. CR ( 2)Cl 32 /476. BD*( 1) C 22 - C 23 0.79 12.13 0.088
83. CR ( 2)Cl 33 /268. RY*( 1) C 21 2.53 12.57 0.160
83. CR ( 2)Cl 33 /471. BD*( 1) C 20 - C 21 0.90 12.17 0.094
83. CR ( 2)Cl 33 /473. BD*( 1) C 21 - C 22 1.32 12.32 0.115
87. CR ( 1) C 34 /259. RY*( 1) C 20 1.55 12.38 0.124
87. CR ( 1) C 34 /379. RY*( 1) N 35 0.51 12.59 0.071
87. CR ( 1) C 34 /381. RY*( 3) N 35 1.20 12.53 0.110
87. CR ( 1) C 34 /469. BD*( 1) C 19 - C 20 1.00 12.02 0.098
87. CR ( 1) C 34 /471. BD*( 1) C 20 - C 21 1.17 11.85 0.106
87. CR ( 1) C 34 /488. BD*( 1) C 34 - N 35 0.80 12.30 0.089
88. CR ( 1) N 35 /370. RY*( 1) C 34 7.72 15.96 0.315
88. CR ( 1) N 35 /472. BD*( 1) C 20 - C 34 4.93 16.10 0.254
90. CR ( 2)Cl 36 /224. RY*( 1) C 15 2.80 12.51 0.168
90. CR ( 2)Cl 36 /461. BD*( 1) C 14 - C 15 1.07 12.16 0.103
90. CR ( 2)Cl 36 /463. BD*( 1) C 15 - C 16 1.18 12.32 0.108
94. CR ( 1) F 37 /215. RY*( 1) C 14 2.82 27.03 0.247
94. CR ( 1) F 37 /458. BD*( 1) C 13 - C 14 0.53 26.89 0.107
95. CR ( 1) C 38 /206. RY*( 1) C 13 1.40 12.45 0.118
95. CR ( 1) C 38 /417. RY*( 3) N 39 1.22 12.54 0.110
95. CR ( 1) C 38 /456. BD*( 1) C 12 - C 13 0.85 11.93 0.091
95. CR ( 1) C 38 /458. BD*( 1) C 13 - C 14 1.05 12.00 0.101
95. CR ( 1) C 38 /491. BD*( 1) C 38 - N 39 0.87 12.31 0.093
96. CR ( 1) N 39 /406. RY*( 1) C 38 7.78 15.97 0.316
96. CR ( 1) N 39 /460. BD*( 1) C 13 - C 38 4.84 16.10 0.251
97. CR ( 1) C 40 /197. RY*( 1) C 12 1.20 12.49 0.110
97. CR ( 1) C 40 /433. RY*( 1) N 41 0.53 12.64 0.073
97. CR ( 1) C 40 /435. RY*( 3) N 41 1.20 12.42 0.109
97. CR ( 1) C 40 /454. BD*( 1) C 11 - C 12 1.03 11.99 0.100
97. CR ( 1) C 40 /456. BD*( 1) C 12 - C 13 1.13 11.88 0.104
97. CR ( 1) C 40 /494. BD*( 1) C 40 - N 41 0.80 12.31 0.089
98. CR ( 1) N 41 /424. RY*( 1) C 40 7.49 15.94 0.310
98. CR ( 1) N 41 /457. BD*( 1) C 12 - C 40 4.92 16.12 0.253
99. LP ( 1) O 4 /132. RY*( 1) C 2 16.33 1.71 0.149
99. LP ( 1) O 4 /133. RY*( 2) C 2 1.16 2.15 0.045
99. LP ( 1) O 4 /442. BD*( 1) C 1 - C 2 3.61 1.71 0.070
99. LP ( 1) O 4 /447. BD*( 1) C 2 - C 7 3.38 1.56 0.065
100. LP ( 2) O 4 /133. RY*( 2) C 2 2.75 1.66 0.062
100. LP ( 2) O 4 /135. RY*( 4) C 2 3.21 2.83 0.087
100. LP ( 2) O 4 /442. BD*( 1) C 1 - C 2 18.57 1.23 0.137
100. LP ( 2) O 4 /444. BD*( 1) C 1 - H 5 0.83 1.11 0.028
100. LP ( 2) O 4 /447. BD*( 1) C 2 - C 7 26.33 1.08 0.152
100. LP ( 2) O 4 /448. BD*( 1) H 3 - C 7 0.92 1.04 0.028
101. LP ( 3) O 4 /134. RY*( 3) C 2 6.69 2.53 0.126
101. LP ( 3) O 4 /136. RY*( 5) C 2 0.77 1.39 0.032
101. LP ( 3) O 4 /139. RY*( 8) C 2 0.72 2.20 0.038
101. LP ( 3) O 4 /145. RY*( 1) O 4 1.17 1.72 0.043
101. LP ( 3) O 4 /151. RY*( 7) O 4 0.64 3.58 0.046
101. LP ( 3) O 4 /443. BD*( 2) C 1 - C 2 143.64 0.49 0.238
101. LP ( 3) O 4 /450. BD*( 2) C 7 - C 8 1.17 0.47 0.022
102. LP ( 1) F 30 /308. RY*( 1) C 26 8.27 2.24 0.121
102. LP ( 1) F 30 /309. RY*( 2) C 26 1.95 2.30 0.060
102. LP ( 1) F 30 /313. RY*( 6) C 26 0.57 3.84 0.042
102. LP ( 1) F 30 /482. BD*( 1) C 24 - C 26 1.57 2.04 0.051
102. LP ( 1) F 30 /483. BD*( 1) C 26 - C 27 2.37 2.21 0.065
103. LP ( 2) F 30 /312. RY*( 5) C 26 1.60 3.31 0.065
103. LP ( 2) F 30 /482. BD*( 1) C 24 - C 26 8.91 1.39 0.099
103. LP ( 2) F 30 /483. BD*( 1) C 26 - C 27 6.22 1.56 0.088
103. LP ( 2) F 30 /486. BD*( 1) C 27 - H 28 0.64 1.39 0.027
104. LP ( 3) F 30 /310. RY*( 3) C 26 2.78 2.81 0.080
104. LP ( 3) F 30 /484. BD*( 2) C 26 - C 27 27.56 0.84 0.138
105. LP ( 1) F 31 /286. RY*( 1) C 23 10.09 2.21 0.133
105. LP ( 1) F 31 /476. BD*( 1) C 22 - C 23 1.54 2.01 0.050
105. LP ( 1) F 31 /478. BD*( 1) C 23 - C 24 2.49 2.20 0.066
106. LP ( 2) F 31 /290. RY*( 5) C 23 1.87 3.32 0.071
106. LP ( 2) F 31 /476. BD*( 1) C 22 - C 23 9.45 1.36 0.101
106. LP ( 2) F 31 /477. BD*( 1) C 22 -Cl 32 0.79 1.05 0.026
106. LP ( 2) F 31 /478. BD*( 1) C 23 - C 24 6.31 1.55 0.088
106. LP ( 2) F 31 /481. BD*( 1) C 24 - H 25 0.54 1.38 0.024
107. LP ( 3) F 31 /289. RY*( 4) C 23 2.64 2.73 0.077
107. LP ( 3) F 31 /479. BD*( 2) C 23 - C 24 27.14 0.84 0.139
108. LP ( 1)Cl 32 /277. RY*( 1) C 22 3.65 2.25 0.081
108. LP ( 1)Cl 32 /473. BD*( 1) C 21 - C 22 2.56 2.02 0.065
108. LP ( 1)Cl 32 /476. BD*( 1) C 22 - C 23 1.26 1.84 0.043
108. LP ( 1)Cl 32 /481. BD*( 1) C 24 - H 25 0.63 1.87 0.031
108. LP ( 1)Cl 32 /489. BD*( 2) C 34 - N 35 1.15 1.48 0.037
109. LP ( 2)Cl 32 /278. RY*( 2) C 22 1.17 1.49 0.038
109. LP ( 2)Cl 32 /473. BD*( 1) C 21 - C 22 4.71 1.34 0.071
109. LP ( 2)Cl 32 /475. BD*( 1) C 21 -Cl 33 0.87 0.85 0.024
109. LP ( 2)Cl 32 /476. BD*( 1) C 22 - C 23 6.19 1.16 0.076
109. LP ( 2)Cl 32 /480. BD*( 1) C 23 - F 31 1.52 0.99 0.035
109. LP ( 2)Cl 32 /481. BD*( 1) C 24 - H 25 1.35 1.19 0.036
109. LP ( 2)Cl 32 /482. BD*( 1) C 24 - C 26 0.99 1.21 0.031
109. LP ( 2)Cl 32 /488. BD*( 1) C 34 - N 35 0.65 1.64 0.029
109. LP ( 2)Cl 32 /489. BD*( 2) C 34 - N 35 4.08 0.80 0.051
110. LP ( 3)Cl 32 /279. RY*( 3) C 22 0.72 1.57 0.030
110. LP ( 3)Cl 32 /284. RY*( 8) C 22 0.56 2.26 0.032
110. LP ( 3)Cl 32 /474. BD*( 2) C 21 - C 22 20.20 0.62 0.105
110. LP ( 3)Cl 32 /479. BD*( 2) C 23 - C 24 0.54 0.66 0.017
111. LP ( 1)Cl 33 /268. RY*( 1) C 21 3.95 2.27 0.085
111. LP ( 1)Cl 33 /468. BD*( 1) H 18 - C 19 0.58 1.85 0.029
111. LP ( 1)Cl 33 /471. BD*( 1) C 20 - C 21 2.31 1.86 0.059
111. LP ( 1)Cl 33 /473. BD*( 1) C 21 - C 22 1.67 2.01 0.052
112. LP ( 2)Cl 33 /269. RY*( 2) C 21 0.98 1.49 0.034
112. LP ( 2)Cl 33 /467. BD*( 1) C 16 - C 19 1.08 1.27 0.033
112. LP ( 2)Cl 33 /468. BD*( 1) H 18 - C 19 2.30 1.19 0.047
112. LP ( 2)Cl 33 /471. BD*( 1) C 20 - C 21 4.53 1.20 0.066
112. LP ( 2)Cl 33 /472. BD*( 1) C 20 - C 34 0.62 1.27 0.025
112. LP ( 2)Cl 33 /473. BD*( 1) C 21 - C 22 6.10 1.35 0.081
112. LP ( 2)Cl 33 /477. BD*( 1) C 22 -Cl 32 0.98 0.87 0.026
112. LP ( 2)Cl 33 /480. BD*( 1) C 23 - F 31 0.67 1.01 0.023
113. LP ( 3)Cl 33 /270. RY*( 3) C 21 0.80 1.50 0.031
113. LP ( 3)Cl 33 /275. RY*( 8) C 21 0.60 2.26 0.033
113. LP ( 3)Cl 33 /470. BD*( 2) C 19 - C 20 0.53 0.66 0.017
113. LP ( 3)Cl 33 /474. BD*( 2) C 21 - C 22 23.19 0.62 0.112
114. LP ( 1) N 35 /370. RY*( 1) C 34 17.28 1.32 0.135
114. LP ( 1) N 35 /472. BD*( 1) C 20 - C 34 11.99 1.47 0.119
115. LP ( 1)Cl 36 /224. RY*( 1) C 15 4.61 2.23 0.090
115. LP ( 1)Cl 36 /461. BD*( 1) C 14 - C 15 2.05 1.87 0.056
115. LP ( 1)Cl 36 /463. BD*( 1) C 15 - C 16 2.15 2.03 0.059
115. LP ( 1)Cl 36 /468. BD*( 1) H 18 - C 19 0.56 1.86 0.029
115. LP ( 1)Cl 36 /492. BD*( 2) C 38 - N 39 1.07 1.47 0.036
116. LP ( 2)Cl 36 /225. RY*( 2) C 15 0.99 1.49 0.035
116. LP ( 2)Cl 36 /461. BD*( 1) C 14 - C 15 6.64 1.19 0.080
116. LP ( 2)Cl 36 /462. BD*( 1) C 14 - F 37 0.92 1.00 0.027
116. LP ( 2)Cl 36 /463. BD*( 1) C 15 - C 16 5.30 1.35 0.076
116. LP ( 2)Cl 36 /466. BD*( 1) C 16 - H 17 0.53 1.20 0.023
116. LP ( 2)Cl 36 /468. BD*( 1) H 18 - C 19 1.64 1.17 0.039
116. LP ( 2)Cl 36 /469. BD*( 1) C 19 - C 20 0.71 1.35 0.028
116. LP ( 2)Cl 36 /491. BD*( 1) C 38 - N 39 0.60 1.63 0.028
116. LP ( 2)Cl 36 /492. BD*( 2) C 38 - N 39 3.49 0.79 0.047
117. LP ( 3)Cl 36 /226. RY*( 3) C 15 1.09 1.90 0.041
117. LP ( 3)Cl 36 /231. RY*( 8) C 15 0.67 1.99 0.033
117. LP ( 3)Cl 36 /464. BD*( 2) C 15 - C 16 24.59 0.64 0.116
118. LP ( 1) F 37 /215. RY*( 1) C 14 8.06 2.30 0.122
118. LP ( 1) F 37 /458. BD*( 1) C 13 - C 14 2.37 2.16 0.064
118. LP ( 1) F 37 /461. BD*( 1) C 14 - C 15 1.37 2.03 0.047
118. LP ( 1) F 37 /495. BD*( 2) C 40 - N 41 0.71 1.68 0.031
119. LP ( 2) F 37 /219. RY*( 5) C 14 1.27 2.82 0.054
119. LP ( 2) F 37 /220. RY*( 6) C 14 0.78 2.50 0.040
119. LP ( 2) F 37 /458. BD*( 1) C 13 - C 14 6.36 1.50 0.087
119. LP ( 2) F 37 /460. BD*( 1) C 13 - C 38 0.54 1.43 0.025
119. LP ( 2) F 37 /461. BD*( 1) C 14 - C 15 8.16 1.37 0.095
119. LP ( 2) F 37 /465. BD*( 1) C 15 -Cl 36 1.13 1.05 0.031
119. LP ( 2) F 37 /495. BD*( 2) C 40 - N 41 1.82 1.02 0.039
120. LP ( 3) F 37 /218. RY*( 4) C 14 2.73 2.69 0.077
120. LP ( 3) F 37 /459. BD*( 2) C 13 - C 14 21.73 0.82 0.127
121. LP ( 1) N 39 /406. RY*( 1) C 38 17.39 1.34 0.136
121. LP ( 1) N 39 /460. BD*( 1) C 13 - C 38 11.78 1.46 0.117
122. LP ( 1) N 41 /424. RY*( 1) C 40 16.45 1.30 0.131
122. LP ( 1) N 41 /457. BD*( 1) C 12 - C 40 11.80 1.49 0.118
443. BD*( 2) C 1 - C 2 /124. RY*( 2) C 1 5.01 0.57 0.122
443. BD*( 2) C 1 - C 2 /134. RY*( 3) C 2 1.45 2.04 0.123
443. BD*( 2) C 1 - C 2 /139. RY*( 8) C 2 0.80 1.70 0.085
443. BD*( 2) C 1 - C 2 /145. RY*( 1) O 4 1.41 1.23 0.095
443. BD*( 2) C 1 - C 2 /166. RY*( 5) C 7 0.55 1.44 0.065
450. BD*( 2) C 7 - C 8 /164. RY*( 3) C 7 2.42 1.11 0.167
450. BD*( 2) C 7 - C 8 /173. RY*( 3) C 8 2.06 0.57 0.110
450. BD*( 2) C 7 - C 8 /443. BD*( 2) C 1 - C 2 89.04 0.03 0.092
455. BD*( 2) C 11 - C 12 /173. RY*( 3) C 8 0.84 0.63 0.054
455. BD*( 2) C 11 - C 12 /190. RY*( 3) C 11 1.84 1.88 0.138
455. BD*( 2) C 11 - C 12 /192. RY*( 5) C 11 2.23 0.75 0.096
455. BD*( 2) C 11 - C 12 /198. RY*( 2) C 12 1.57 0.70 0.077
455. BD*( 2) C 11 - C 12 /201. RY*( 5) C 12 0.73 2.00 0.090
455. BD*( 2) C 11 - C 12 /450. BD*( 2) C 7 - C 8 48.04 0.06 0.103
455. BD*( 2) C 11 - C 12 /496. BD*( 3) C 40 - N 41 16.84 0.15 0.104
459. BD*( 2) C 13 - C 14 /209. RY*( 4) C 13 1.78 1.57 0.127
459. BD*( 2) C 13 - C 14 /212. RY*( 7) C 13 0.66 1.91 0.085
459. BD*( 2) C 13 - C 14 /217. RY*( 3) C 14 2.55 0.76 0.105
459. BD*( 2) C 13 - C 14 /221. RY*( 7) C 14 0.67 1.92 0.086
459. BD*( 2) C 13 - C 14 /455. BD*( 2) C 11 - C 12 107.61 0.03 0.094
459. BD*( 2) C 13 - C 14 /493. BD*( 3) C 38 - N 39 21.12 0.13 0.117
464. BD*( 2) C 15 - C 16 /226. RY*( 3) C 15 1.97 1.26 0.131
464. BD*( 2) C 15 - C 16 /235. RY*( 3) C 16 3.82 0.59 0.125
464. BD*( 2) C 15 - C 16 /237. RY*( 5) C 16 0.66 2.04 0.097
464. BD*( 2) C 15 - C 16 /388. RY*( 1)Cl 36 0.74 0.88 0.067
464. BD*( 2) C 15 - C 16 /470. BD*( 2) C 19 - C 20 152.52 0.02 0.105
470. BD*( 2) C 19 - C 20 /253. RY*( 4) C 19 2.14 1.46 0.164
470. BD*( 2) C 19 - C 20 /260. RY*( 2) C 20 0.66 0.73 0.064
470. BD*( 2) C 19 - C 20 /263. RY*( 5) C 20 0.56 1.92 0.096
470. BD*( 2) C 19 - C 20 /490. BD*( 3) C 34 - N 35 14.94 0.12 0.108
474. BD*( 2) C 21 - C 22 /270. RY*( 3) C 21 2.52 0.89 0.120
474. BD*( 2) C 21 - C 22 /271. RY*( 4) C 21 0.91 1.99 0.109
474. BD*( 2) C 21 - C 22 /279. RY*( 3) C 22 2.54 0.95 0.125
474. BD*( 2) C 21 - C 22 /280. RY*( 4) C 22 0.62 1.93 0.088
474. BD*( 2) C 21 - C 22 /352. RY*( 1)Cl 32 0.64 0.91 0.061
474. BD*( 2) C 21 - C 22 /361. RY*( 1)Cl 33 0.71 0.90 0.064
474. BD*( 2) C 21 - C 22 /470. BD*( 2) C 19 - C 20 46.30 0.05 0.088
474. BD*( 2) C 21 - C 22 /479. BD*( 2) C 23 - C 24 50.95 0.04 0.090
479. BD*( 2) C 23 - C 24 /288. RY*( 3) C 23 0.66 0.89 0.076
479. BD*( 2) C 23 - C 24 /293. RY*( 8) C 23 0.69 1.68 0.108
479. BD*( 2) C 23 - C 24 /297. RY*( 3) C 24 0.64 0.78 0.070
479. BD*( 2) C 23 - C 24 /299. RY*( 5) C 24 1.22 1.80 0.148
479. BD*( 2) C 23 - C 24 /484. BD*( 2) C 26 - C 27 91.70 0.01 0.089
484. BD*( 2) C 26 - C 27 /315. RY*( 8) C 26 0.60 1.42 0.113
484. BD*( 2) C 26 - C 27 /318. RY*( 2) C 27 2.89 0.55 0.154
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (C21H10F3N3OCl3)
1. BD ( 1) C 1 - C 2 1.98501 -0.76965 446(g),449(v),163(v),447(g)
445(g),162(v),444(g),146(v)
2. BD ( 2) C 1 - C 2 1.81882 -0.18373 450(v),145(v),166(v)
3. BD ( 1) C 1 - H 5 1.98867 -0.54815 446(v),133(v),135(v),442(g)
4. BD ( 1) C 1 - H 6 1.98788 -0.53468 447(v),442(g),132(v),446(v)
5. BD ( 1) C 2 - O 4 1.99283 -1.08694 442(g),447(g),444(v),448(v)
132(g)
6. BD ( 1) C 2 - C 7 1.97780 -0.72903 449(g),452(v),445(v),171(v)
123(v),442(g),446(g),146(v)
448(g)
7. BD ( 1) H 3 - C 7 1.98176 -0.59639 451(v),446(v),171(v),449(g)
133(v)
8. BD ( 1) C 7 - C 8 1.97894 -0.84272 452(g),447(g),132(v),454(v)
188(v),451(g),442(v),448(g)
123(r)
9. BD ( 2) C 7 - C 8 1.71422 -0.22337 455(v),443(v),192(v),136(v)
450(g),190(v),173(g)
10. BD ( 1) C 8 - H 9 1.97368 -0.57045 448(v),453(v),449(g),452(g)
163(v),162(v),495(r),189(v)
188(v)
11. BD ( 1) C 8 - C 11 1.97594 -0.82557 454(g),449(g),456(v),162(v)
447(v),197(v),453(g),451(g)
199(v)
12. BD ( 1) H 10 - C 11 1.97522 -0.63032 457(v),451(v),172(v),199(v)
454(g),492(r),452(g)
13. BD ( 1) C 11 - C 12 1.96707 -0.86859 456(g),457(g),494(v),452(g)
458(v),172(v),449(v),206(v)
495(v),425(v),453(g),208(v)
424(v)
14. BD ( 2) C 11 - C 12 1.74518 -0.27252 459(v),496(v),450(v),207(v)
426(v),455(g),173(v)
15. BD ( 1) C 12 - C 13 1.95587 -0.83584 458(g),454(g),491(v),494(v)
461(v),460(g),457(g),492(v)
452(v),495(v),407(v),425(v)
215(v),188(v),189(v),406(v)
216(v)
16. BD ( 1) C 12 - C 40 1.97120 -0.85596 494(g),454(g),456(g),433(v)
453(v),460(v),206(v),189(v)
208(v)
17. BD ( 1) C 13 - C 14 1.97040 -0.92787 456(g),461(g),491(v),460(g)
197(v),454(v),224(v),463(v)
492(v),407(v),225(v),398(v)
18. BD ( 2) C 13 - C 14 1.81687 -0.33849 464(v),493(v),455(v),198(v)
397(v),409(v),227(v),226(v)
19. BD ( 1) C 13 - C 38 1.97032 -0.89688 491(g),462(v),458(g),456(g)
457(v),415(v),197(v),216(v)
20. BD ( 1) C 14 - C 15 1.97675 -0.89185 463(g),458(g),467(v),206(v)
456(v),233(v),398(v),208(v)
21. BD ( 1) C 14 - F 37 1.99288 -1.27271 465(v),460(v),458(g),215(g)
22. BD ( 1) C 15 - C 16 1.97845 -0.95439 461(g),467(g),251(v),466(g)
215(v),458(v),469(v),465(g)
23. BD ( 2) C 15 - C 16 1.83765 -0.34700 470(v),459(v),252(v),388(v)
217(v),464(g)
24. BD ( 1) C 15 -Cl 36 1.98417 -0.94422 466(v),462(v),233(v),463(g)
216(v),492(r),215(v),407(r)
25. BD ( 1) C 16 - H 17 1.96876 -0.64681 465(v),468(v),463(g),225(v)
467(g),251(v),489(r),228(v)
26. BD ( 1) C 16 - C 19 1.97375 -0.86039 463(g),469(g),471(v),461(v)
224(v),259(v),466(g),468(g)
261(v)
27. BD ( 1) H 18 - C 19 1.97533 -0.67390 472(v),466(v),469(g),261(v)
234(v),467(g)
28. BD ( 1) C 19 - C 20 1.96675 -0.93245 471(g),472(g),488(v),467(g)
473(v),268(v),468(g),489(v)
463(v),234(v),371(v),370(v)
233(v)
29. BD ( 2) C 19 - C 20 1.81386 -0.33619 474(v),490(v),464(v),372(v)
235(v),270(v),470(g),271(v)
30. BD ( 1) C 20 - C 21 1.96729 -0.88049 473(g),469(g),488(v),476(v)
472(g),467(v),250(v),277(v)
489(v),371(v),251(v),362(v)
31. BD ( 1) C 20 - C 34 1.97011 -0.90444 488(g),469(g),471(g),475(v)
468(v),379(v),250(v),268(v)
269(v)
32. BD ( 1) C 21 - C 22 1.97835 -1.00532 471(g),476(g),259(v),286(v)
469(v),478(v),477(g),475(g)
33. BD ( 2) C 21 - C 22 1.90108 -0.39683 479(v),470(v),352(v),260(v)
288(v),361(v)
34. BD ( 1) C 21 -Cl 33 1.98115 -0.92650 477(v),472(v),473(g),278(v)
259(v),268(g),277(v)
35. BD ( 1) C 22 - C 23 1.97641 -0.89159 473(g),478(g),471(v),482(v)
268(v),295(v),296(v),344(v)
308(r)
36. BD ( 1) C 22 -Cl 32 1.97800 -0.92626 475(v),480(v),473(g),269(v)
287(v),489(r),268(v)
37. BD ( 1) C 23 - C 24 1.98013 -0.95934 476(g),482(g),308(v),277(v)
473(v),481(g),483(v),278(v)
344(v)
38. BD ( 2) C 23 - C 24 1.89096 -0.36454 474(v),484(v),311(v),343(v)
279(v),280(v)
39. BD ( 1) C 23 - F 31 1.99453 -1.30835 477(v),481(v),478(g),286(g)
40. BD ( 1) C 24 - H 25 1.96809 -0.67198 480(v),485(v),478(g),287(v)
309(v),482(g),308(v)
41. BD ( 1) C 24 - C 26 1.97769 -0.86325 483(g),478(g),476(v),317(v)
286(v),487(v),481(g),335(v)
287(v)
42. BD ( 1) C 26 - C 27 1.98804 -0.95899 482(g),295(v),478(v),487(g)
296(v),486(g)
43. BD ( 2) C 26 - C 27 1.94066 -0.36037 479(v),297(v),334(v)
44. BD ( 1) C 26 - F 30 1.99569 -1.29471 486(v),481(v),483(g),308(g)
45. BD ( 1) C 27 - H 28 1.98084 -0.67416 485(v),309(v),483(g)
46. BD ( 1) C 27 - H 29 1.98451 -0.67024 482(v),485(v),483(g),308(v)
47. BD ( 1) C 34 - N 35 1.99311 -1.30444 472(g),370(g)
48. BD ( 2) C 34 - N 35 1.98705 -0.42939 471(v),469(v),261(v),466(r)
49. BD ( 3) C 34 - N 35 1.97423 -0.42366 470(v),260(v)
50. BD ( 1) C 38 - N 39 1.99333 -1.30650 460(g),406(g)
51. BD ( 2) C 38 - N 39 1.98779 -0.42934 458(v),456(v),208(v),453(r)
52. BD ( 3) C 38 - N 39 1.97015 -0.42217 459(v),207(v)
53. BD ( 1) C 40 - N 41 1.99323 -1.25240 457(g),424(g)
54. BD ( 2) C 40 - N 41 1.98693 -0.37708 456(v),454(v),199(v)
55. BD ( 3) C 40 - N 41 1.97709 -0.37704 455(v),198(v)
56. CR ( 1) C 1 1.99917 -10.94014 133(v),447(v),446(v),132(v)
158(v),154(v)
57. CR ( 1) C 2 1.99892 -11.00696 125(v),449(v),442(g),163(v)
444(v),445(v),448(v)
58. CR ( 1) O 4 1.99977 -20.05028 132(v),442(v),447(v),133(v)
59. CR ( 1) C 7 1.99897 -11.02356 133(v),452(v),172(v),174(v)
451(v),442(v),449(g),141(v)
446(v)
60. CR ( 1) C 8 1.99896 -10.99125 189(v),454(v),165(v),163(v)
447(v),448(v),180(v),449(g)
453(v)
61. CR ( 1) C 11 1.99904 -11.06610 456(v),457(v),171(v),199(v)
449(v),184(v),451(v),174(v)
62. CR ( 1) C 12 1.99880 -11.05427 494(v),458(v),452(v),191(v)
454(g),424(v),460(v),453(v)
189(v),208(v),427(v)
63. CR ( 1) C 13 1.99879 -11.11237 491(v),461(v),216(v),454(v)
406(v),457(v),200(v),408(v)
462(v),199(v)
64. CR ( 1) C 14 1.99837 -11.18298 462(g),458(g),456(v),463(v)
460(v),225(v),208(v),465(v)
461(g)
65. CR ( 1) C 15 1.99870 -11.16243 463(g),458(v),465(g),216(v)
467(v),234(v),236(v),466(v)
66. CR ( 1) C 16 1.99888 -11.07142 225(v),461(v),250(v),469(v)
465(v),242(v),463(g),468(v)
229(v)
67. CR ( 1) C 19 1.99901 -11.10358 471(v),472(v),246(v),463(v)
261(v),469(g),234(v),466(v)
233(v),262(v)
68. CR ( 1) C 20 1.99868 -11.10210 488(v),269(v),473(v),467(v)
469(g),254(v),251(v),370(v)
468(v),373(v)
69. CR ( 1) C 21 1.99864 -11.17134 278(v),476(v),473(g),475(g)
469(v),477(v),472(v),262(v)
261(v)
70. CR ( 1) C 22 1.99855 -11.16139 269(v),471(v),473(g),477(g)
287(v),478(v),475(v),272(v)
292(v),480(v)
71. CR ( 1) C 23 1.99834 -11.20502 480(g),478(g),473(v),278(v)
482(v),296(v),298(v),481(v)
476(g)
72. CR ( 1) C 24 1.99888 -11.09294 287(v),309(v),476(v),483(v)
480(v),304(v),478(g),485(v)
73. CR ( 1) C 26 1.99841 -11.19007 485(g),319(v),483(g),296(v)
478(v),487(v),486(v)
74. CR ( 1) C 27 1.99908 -11.08160 482(v),309(v),308(v),485(v)
330(v),326(v),314(v),483(g)
75. CR ( 1) F 30 1.99990 -25.99258 308(v),309(v),483(v)
76. CR ( 1) F 31 1.99990 -26.00221 286(v),478(v)
77. CR ( 1)Cl 32 2.00000 -103.56716
78. CR ( 2)Cl 32 1.99973 -11.40474 277(v),473(v),476(v)
79. CR ( 3)Cl 32 1.99998 -8.00392
80. CR ( 4)Cl 32 1.99991 -8.00503
81. CR ( 5)Cl 32 1.99999 -8.00359
82. CR ( 1)Cl 33 2.00000 -103.56140
83. CR ( 2)Cl 33 1.99972 -11.40915 268(v),473(v),471(v)
84. CR ( 3)Cl 33 1.99998 -8.00446
85. CR ( 4)Cl 33 1.99991 -8.00567
86. CR ( 5)Cl 33 1.99999 -8.00432
87. CR ( 1) C 34 1.99924 -11.09667 259(v),381(v),471(v),469(v)
488(g),379(v)
88. CR ( 1) N 35 1.99955 -15.27332 370(v),472(v)
89. CR ( 1)Cl 36 2.00000 -103.56378
90. CR ( 2)Cl 36 1.99970 -11.38908 224(v),463(v),461(v)
91. CR ( 3)Cl 36 1.99998 -7.99935
92. CR ( 4)Cl 36 1.99990 -8.00046
93. CR ( 5)Cl 36 1.99999 -7.99914
94. CR ( 1) F 37 1.99991 -25.98661 215(v),458(v)
95. CR ( 1) C 38 1.99924 -11.09890 206(v),417(v),458(v),491(g)
456(v)
96. CR ( 1) N 39 1.99954 -15.27475 406(v),460(v)
97. CR ( 1) C 40 1.99926 -11.04834 197(v),435(v),456(v),454(v)
494(g),433(v)
98. CR ( 1) N 41 1.99956 -15.22880 424(v),457(v)
99. LP ( 1) O 4 1.97637 -0.69326 132(v),442(v),447(v),133(v)
100. LP ( 2) O 4 1.91071 -0.21267 447(v),442(v),135(v),133(v)
448(r),444(r)
101. LP ( 3) O 4 1.70266 -0.15225 443(v),134(v),145(g),450(r)
136(v),139(v),151(g)
102. LP ( 1) F 30 1.98885 -1.26795 308(v),483(v),309(v),482(v)
313(v)
103. LP ( 2) F 30 1.97684 -0.61078 482(v),483(v),312(v),486(r)
104. LP ( 3) F 30 1.94708 -0.60123 484(v),310(v)
105. LP ( 1) F 31 1.98928 -1.27921 286(v),478(v),476(v)
106. LP ( 2) F 31 1.97462 -0.62613 476(v),478(v),290(v),477(r)
481(r)
107. LP ( 3) F 31 1.94516 -0.61248 479(v),289(v)
108. LP ( 1)Cl 32 1.99022 -1.11114 277(v),473(v),476(v),489(r)
481(r)
109. LP ( 2)Cl 32 1.95558 -0.42999 476(v),473(v),489(r),480(r)
481(r),278(v),482(r),475(r)
488(r)
110. LP ( 3)Cl 32 1.94571 -0.42934 474(v),279(v),284(v),479(r)
111. LP ( 1)Cl 33 1.99146 -1.10233 268(v),471(v),473(v),468(r)
112. LP ( 2)Cl 33 1.96531 -0.44306 473(v),471(v),468(r),467(r)
269(v),477(r),480(r),472(r)
113. LP ( 3)Cl 33 1.93742 -0.42775 474(v),270(v),275(v),470(r)
114. LP ( 1) N 35 1.97399 -0.63742 370(v),472(v)
115. LP ( 1)Cl 36 1.98965 -1.10631 224(v),463(v),461(v),492(r)
468(r)
116. LP ( 2)Cl 36 1.95736 -0.42470 461(v),463(v),492(r),468(r)
225(v),462(r),469(r),491(r)
466(r)
117. LP ( 3)Cl 36 1.93004 -0.42165 464(v),226(v),231(v)
118. LP ( 1) F 37 1.98852 -1.26356 215(v),458(v),461(v),495(r)
119. LP ( 2) F 37 1.97035 -0.60211 461(v),458(v),495(r),219(v)
465(r),220(v),460(r)
120. LP ( 3) F 37 1.95148 -0.59468 459(v),218(v)
121. LP ( 1) N 39 1.97383 -0.63830 406(v),460(v)
122. LP ( 1) N 41 1.97505 -0.59237 424(v),457(v)
123. RY*( 1) C 1 0.00447 1.24939
124. RY*( 2) C 1 0.00248 0.91321
125. RY*( 3) C 1 0.00080 0.92236
126. RY*( 4) C 1 0.00032 1.14296
127. RY*( 5) C 1 0.00002 2.76680
128. RY*( 6) C 1 0.00001 2.37979
129. RY*( 7) C 1 0.00002 2.84462
130. RY*( 8) C 1 0.00000 2.39025
131. RY*( 9) C 1 0.00000 2.72852
132. RY*( 1) C 2 0.02003 1.01269
133. RY*( 2) C 2 0.01028 1.45225
134. RY*( 3) C 2 0.00737 2.38247
135. RY*( 4) C 2 0.00332 2.61605
136. RY*( 5) C 2 0.00105 1.23586
137. RY*( 6) C 2 0.00066 2.33408
138. RY*( 7) C 2 0.00021 1.49812
139. RY*( 8) C 2 0.00001 2.04555
140. RY*( 9) C 2 0.00001 2.63490
141. RY*( 1) H 3 0.00195 0.57941
142. RY*( 2) H 3 0.00007 1.99491
143. RY*( 3) H 3 0.00003 2.68055
144. RY*( 4) H 3 0.00001 2.40527
145. RY*( 1) O 4 0.00244 1.56839
146. RY*( 2) O 4 0.00234 1.70938
147. RY*( 3) O 4 0.00013 1.59652
148. RY*( 4) O 4 0.00005 2.02295
149. RY*( 5) O 4 0.00001 3.56686
150. RY*( 6) O 4 0.00000 3.24516
151. RY*( 7) O 4 0.00000 3.42759
152. RY*( 8) O 4 0.00001 3.73309
153. RY*( 9) O 4 0.00000 3.45164
154. RY*( 1) H 5 0.00138 0.60200
155. RY*( 2) H 5 0.00027 2.03375
156. RY*( 3) H 5 0.00004 2.36040
157. RY*( 4) H 5 0.00003 2.68692
158. RY*( 1) H 6 0.00163 0.59975
159. RY*( 2) H 6 0.00012 2.04593
160. RY*( 3) H 6 0.00004 2.27779
161. RY*( 4) H 6 0.00002 2.79792
162. RY*( 1) C 7 0.00800 1.22831
163. RY*( 2) C 7 0.00607 1.07619
164. RY*( 3) C 7 0.00213 1.42029
165. RY*( 4) C 7 0.00135 1.04433
166. RY*( 5) C 7 0.00075 1.78103
167. RY*( 6) C 7 0.00014 2.88606
168. RY*( 7) C 7 0.00010 2.77691
169. RY*( 8) C 7 0.00001 2.26719
170. RY*( 9) C 7 0.00001 2.60497
171. RY*( 1) C 8 0.00726 1.26776
172. RY*( 2) C 8 0.00578 1.24119
173. RY*( 3) C 8 0.00321 0.88196
174. RY*( 4) C 8 0.00068 0.84712
175. RY*( 5) C 8 0.00031 2.32955
176. RY*( 6) C 8 0.00010 2.86692
177. RY*( 7) C 8 0.00005 2.89537
178. RY*( 8) C 8 0.00000 2.31761
179. RY*( 9) C 8 0.00001 2.63954
180. RY*( 1) H 9 0.00424 0.63183
181. RY*( 2) H 9 0.00005 2.02699
182. RY*( 3) H 9 0.00003 2.79186
183. RY*( 4) H 9 0.00003 2.38913
184. RY*( 1) H 10 0.00271 0.59862
185. RY*( 2) H 10 0.00007 1.96714
186. RY*( 3) H 10 0.00004 2.73353
187. RY*( 4) H 10 0.00003 2.32891
188. RY*( 1) C 11 0.00643 1.33257
189. RY*( 2) C 11 0.00464 1.18121
190. RY*( 3) C 11 0.00249 2.13125
191. RY*( 4) C 11 0.00074 0.87318
192. RY*( 5) C 11 0.00048 1.00290
193. RY*( 6) C 11 0.00010 2.81165
194. RY*( 7) C 11 0.00005 2.80727
195. RY*( 8) C 11 0.00001 2.24404
196. RY*( 9) C 11 0.00001 2.56872
197. RY*( 1) C 12 0.00724 1.44253
198. RY*( 2) C 12 0.00618 0.95533
199. RY*( 3) C 12 0.00354 1.42604
200. RY*( 4) C 12 0.00090 0.78230
201. RY*( 5) C 12 0.00045 2.25543
202. RY*( 6) C 12 0.00029 2.71859
203. RY*( 7) C 12 0.00027 2.26521
204. RY*( 8) C 12 0.00013 2.81018
205. RY*( 9) C 12 0.00001 2.58644
206. RY*( 1) C 13 0.00836 1.34737
207. RY*( 2) C 13 0.00369 1.43061
208. RY*( 3) C 13 0.00330 1.35862
209. RY*( 4) C 13 0.00115 1.79219
210. RY*( 5) C 13 0.00105 0.74800
211. RY*( 6) C 13 0.00026 2.68197
212. RY*( 7) C 13 0.00018 2.13981
213. RY*( 8) C 13 0.00014 2.82194
214. RY*( 9) C 13 0.00001 2.54358
215. RY*( 1) C 14 0.01201 1.03857
216. RY*( 2) C 14 0.00542 1.22476
217. RY*( 3) C 14 0.00331 0.98195
218. RY*( 4) C 14 0.00218 2.09261
219. RY*( 5) C 14 0.00172 2.22040
220. RY*( 6) C 14 0.00148 1.90196
221. RY*( 7) C 14 0.00066 2.14690
222. RY*( 8) C 14 0.00035 2.09714
223. RY*( 9) C 14 0.00002 2.52776
224. RY*( 1) C 15 0.00964 1.11954
225. RY*( 2) C 15 0.00760 1.06962
226. RY*( 3) C 15 0.00235 1.47601
227. RY*( 4) C 15 0.00174 2.08553
228. RY*( 5) C 15 0.00115 2.46939
229. RY*( 6) C 15 0.00076 1.08546
230. RY*( 7) C 15 0.00043 2.41571
231. RY*( 8) C 15 0.00030 1.56397
232. RY*( 9) C 15 0.00002 2.52557
233. RY*( 1) C 16 0.00764 1.18641
234. RY*( 2) C 16 0.00511 1.13885
235. RY*( 3) C 16 0.00344 0.80984
236. RY*( 4) C 16 0.00071 0.85728
237. RY*( 5) C 16 0.00055 2.25401
238. RY*( 6) C 16 0.00009 2.79711
239. RY*( 7) C 16 0.00007 2.79064
240. RY*( 8) C 16 0.00001 2.23519
241. RY*( 9) C 16 0.00001 2.58211
242. RY*( 1) H 17 0.00245 0.57325
243. RY*( 2) H 17 0.00008 2.37525
244. RY*( 3) H 17 0.00007 1.95288
245. RY*( 4) H 17 0.00004 2.66941
246. RY*( 1) H 18 0.00442 0.56020
247. RY*( 2) H 18 0.00007 2.50181
248. RY*( 3) H 18 0.00006 1.93186
249. RY*( 4) H 18 0.00005 2.46767
250. RY*( 1) C 19 0.00704 1.13170
251. RY*( 2) C 19 0.00655 1.20719
252. RY*( 3) C 19 0.00177 1.34777
253. RY*( 4) C 19 0.00106 1.69157
254. RY*( 5) C 19 0.00051 0.88050
255. RY*( 6) C 19 0.00014 2.69307
256. RY*( 7) C 19 0.00009 2.81175
257. RY*( 8) C 19 0.00001 2.20177
258. RY*( 9) C 19 0.00001 2.52699
259. RY*( 1) C 20 0.00743 1.28718
260. RY*( 2) C 20 0.00457 0.96751
261. RY*( 3) C 20 0.00434 1.35175
262. RY*( 4) C 20 0.00070 0.81777
263. RY*( 5) C 20 0.00044 2.15599
264. RY*( 6) C 20 0.00027 2.66944
265. RY*( 7) C 20 0.00024 2.19865
266. RY*( 8) C 20 0.00018 2.73409
267. RY*( 9) C 20 0.00002 2.53294
268. RY*( 1) C 21 0.01186 1.16337
269. RY*( 2) C 21 0.00735 1.04672
270. RY*( 3) C 21 0.00340 1.07704
271. RY*( 4) C 21 0.00158 2.17833
272. RY*( 5) C 21 0.00120 1.00714
273. RY*( 6) C 21 0.00079 2.62536
274. RY*( 7) C 21 0.00046 2.24109
275. RY*( 8) C 21 0.00035 1.83299
276. RY*( 9) C 21 0.00002 2.52245
277. RY*( 1) C 22 0.00951 1.13492
278. RY*( 2) C 22 0.00690 1.05990
279. RY*( 3) C 22 0.00274 1.14240
280. RY*( 4) C 22 0.00124 2.12333
281. RY*( 5) C 22 0.00100 1.41105
282. RY*( 6) C 22 0.00063 2.23448
283. RY*( 7) C 22 0.00048 2.22630
284. RY*( 8) C 22 0.00036 1.82970
285. RY*( 9) C 22 0.00003 2.51790
286. RY*( 1) C 23 0.01356 0.92952
287. RY*( 2) C 23 0.00757 1.11535
288. RY*( 3) C 23 0.00293 1.12314
289. RY*( 4) C 23 0.00244 2.11972
290. RY*( 5) C 23 0.00189 2.68980
291. RY*( 6) C 23 0.00091 2.34899
292. RY*( 7) C 23 0.00043 1.16262
293. RY*( 8) C 23 0.00039 1.90981
294. RY*( 9) C 23 0.00002 2.50041
295. RY*( 1) C 24 0.00600 1.18572
296. RY*( 2) C 24 0.00488 0.97344
297. RY*( 3) C 24 0.00228 1.01347
298. RY*( 4) C 24 0.00075 0.79042
299. RY*( 5) C 24 0.00055 2.03303
300. RY*( 6) C 24 0.00012 2.77365
301. RY*( 7) C 24 0.00009 2.82882
302. RY*( 8) C 24 0.00001 2.20755
303. RY*( 9) C 24 0.00001 2.52807
304. RY*( 1) H 25 0.00214 0.54572
305. RY*( 2) H 25 0.00007 1.93151
306. RY*( 3) H 25 0.00005 2.55616
307. RY*( 4) H 25 0.00003 2.35594
308. RY*( 1) C 26 0.01217 0.96888
309. RY*( 2) C 26 0.00639 1.03626
310. RY*( 3) C 26 0.00244 2.21236
311. RY*( 4) C 26 0.00216 1.32225
312. RY*( 5) C 26 0.00178 2.69962
313. RY*( 6) C 26 0.00135 2.56769
314. RY*( 7) C 26 0.00029 0.90173
315. RY*( 8) C 26 0.00003 1.66205
316. RY*( 9) C 26 0.00001 2.51936
317. RY*( 1) C 27 0.00455 1.12290
318. RY*( 2) C 27 0.00085 0.79474
319. RY*( 3) C 27 0.00063 0.71513
320. RY*( 4) C 27 0.00014 1.06957
321. RY*( 5) C 27 0.00002 2.78363
322. RY*( 6) C 27 0.00002 2.22793
323. RY*( 7) C 27 0.00002 2.63746
324. RY*( 8) C 27 0.00000 2.25734
325. RY*( 9) C 27 0.00000 2.52747
326. RY*( 1) H 28 0.00080 0.53564
327. RY*( 2) H 28 0.00012 1.90970
328. RY*( 3) H 28 0.00003 2.65557
329. RY*( 4) H 28 0.00004 2.10030
330. RY*( 1) H 29 0.00098 0.53817
331. RY*( 2) H 29 0.00010 1.91368
332. RY*( 3) H 29 0.00005 2.21132
333. RY*( 4) H 29 0.00002 2.54518
334. RY*( 1) F 30 0.00167 1.64604
335. RY*( 2) F 30 0.00125 1.83672
336. RY*( 3) F 30 0.00019 2.03347
337. RY*( 4) F 30 0.00004 2.14633
338. RY*( 5) F 30 0.00001 3.63428
339. RY*( 6) F 30 0.00000 3.48007
340. RY*( 7) F 30 0.00001 3.58852
341. RY*( 8) F 30 0.00000 3.53141
342. RY*( 9) F 30 0.00000 3.63204
343. RY*( 1) F 31 0.00172 1.64966
344. RY*( 2) F 31 0.00133 1.85351
345. RY*( 3) F 31 0.00017 1.95254
346. RY*( 4) F 31 0.00007 2.52197
347. RY*( 5) F 31 0.00001 3.28945
348. RY*( 6) F 31 0.00001 3.69368
349. RY*( 7) F 31 0.00000 3.52057
350. RY*( 8) F 31 0.00000 3.46794
351. RY*( 9) F 31 0.00001 3.65416
352. RY*( 1)Cl 32 0.00325 1.09391
353. RY*( 2)Cl 32 0.00127 1.26670
354. RY*( 3)Cl 32 0.00062 1.24544
355. RY*( 4)Cl 32 0.00012 1.07180
356. RY*( 5)Cl 32 0.00011 1.10467
357. RY*( 6)Cl 32 0.00012 1.49187
358. RY*( 7)Cl 32 0.00005 1.63044
359. RY*( 8)Cl 32 0.00004 1.13321
360. RY*( 9)Cl 32 0.00000 1.26349
361. RY*( 1)Cl 33 0.00270 1.08957
362. RY*( 2)Cl 33 0.00128 1.22111
363. RY*( 3)Cl 33 0.00046 1.26956
364. RY*( 4)Cl 33 0.00018 1.20500
365. RY*( 5)Cl 33 0.00010 1.07507
366. RY*( 6)Cl 33 0.00009 1.20964
367. RY*( 7)Cl 33 0.00004 1.40780
368. RY*( 8)Cl 33 0.00005 1.38779
369. RY*( 9)Cl 33 0.00000 1.25749
370. RY*( 1) C 34 0.01815 0.68272
371. RY*( 2) C 34 0.00586 1.04191
372. RY*( 3) C 34 0.00250 1.68567
373. RY*( 4) C 34 0.00249 1.05184
374. RY*( 5) C 34 0.00018 2.80524
375. RY*( 6) C 34 0.00010 1.85492
376. RY*( 7) C 34 0.00007 3.15803
377. RY*( 8) C 34 0.00001 2.02054
378. RY*( 9) C 34 0.00001 2.44893
379. RY*( 1) N 35 0.00247 1.49406
380. RY*( 2) N 35 0.00031 1.15332
381. RY*( 3) N 35 0.00020 1.42904
382. RY*( 4) N 35 0.00010 1.31297
383. RY*( 5) N 35 0.00001 2.59828
384. RY*( 6) N 35 0.00002 2.84983
385. RY*( 7) N 35 0.00000 2.62958
386. RY*( 8) N 35 0.00000 2.53797
387. RY*( 9) N 35 0.00000 2.65989
388. RY*( 1)Cl 36 0.00283 1.09927
389. RY*( 2)Cl 36 0.00148 1.27135
390. RY*( 3)Cl 36 0.00054 1.20609
391. RY*( 4)Cl 36 0.00026 1.17617
392. RY*( 5)Cl 36 0.00010 1.06859
393. RY*( 6)Cl 36 0.00008 1.57834
394. RY*( 7)Cl 36 0.00005 1.18335
395. RY*( 8)Cl 36 0.00003 1.51003
396. RY*( 9)Cl 36 0.00000 1.27673
397. RY*( 1) F 37 0.00196 1.67695
398. RY*( 2) F 37 0.00115 1.95154
399. RY*( 3) F 37 0.00013 1.76259
400. RY*( 4) F 37 0.00006 2.45086
401. RY*( 5) F 37 0.00002 3.59636
402. RY*( 6) F 37 0.00000 3.49027
403. RY*( 7) F 37 0.00000 3.53445
404. RY*( 8) F 37 0.00001 3.81935
405. RY*( 9) F 37 0.00000 3.68992
406. RY*( 1) C 38 0.01814 0.69919
407. RY*( 2) C 38 0.00576 1.05121
408. RY*( 3) C 38 0.00199 1.07230
409. RY*( 4) C 38 0.00174 1.78273
410. RY*( 5) C 38 0.00022 2.80853
411. RY*( 6) C 38 0.00013 1.73283
412. RY*( 7) C 38 0.00006 3.17122
413. RY*( 8) C 38 0.00004 2.04687
414. RY*( 9) C 38 0.00002 2.44413
415. RY*( 1) N 39 0.00245 1.53059
416. RY*( 2) N 39 0.00028 1.15843
417. RY*( 3) N 39 0.00021 1.43968
418. RY*( 4) N 39 0.00011 1.30601
419. RY*( 5) N 39 0.00001 2.58701
420. RY*( 6) N 39 0.00002 2.84666
421. RY*( 7) N 39 0.00000 2.62271
422. RY*( 8) N 39 0.00000 2.53793
423. RY*( 9) N 39 0.00000 2.67877
424. RY*( 1) C 40 0.01733 0.71062
425. RY*( 2) C 40 0.00575 1.06953
426. RY*( 3) C 40 0.00293 1.74926
427. RY*( 4) C 40 0.00235 1.10684
428. RY*( 5) C 40 0.00013 2.82232
429. RY*( 6) C 40 0.00010 1.86123
430. RY*( 7) C 40 0.00005 3.34534
431. RY*( 8) C 40 0.00001 2.09949
432. RY*( 9) C 40 0.00001 2.40582
433. RY*( 1) N 41 0.00247 1.58757
434. RY*( 2) N 41 0.00040 1.19657
435. RY*( 3) N 41 0.00019 1.37605
436. RY*( 4) N 41 0.00007 1.27770
437. RY*( 5) N 41 0.00000 2.71015
438. RY*( 6) N 41 0.00000 2.58548
439. RY*( 7) N 41 0.00000 2.68089
440. RY*( 8) N 41 0.00001 2.99895
441. RY*( 9) N 41 0.00000 2.72020
442. BD*( 1) C 1 - C 2 0.03452 1.01629
443. BD*( 2) C 1 - C 2 0.30219 0.34187 450(v),124(g),134(g),145(v)
139(g),166(v)
444. BD*( 1) C 1 - H 5 0.00586 0.89464
445. BD*( 1) C 1 - H 6 0.00528 0.91591
446. BD*( 1) C 2 - O 4 0.01546 1.03961
447. BD*( 1) C 2 - C 7 0.05733 0.86716
448. BD*( 1) H 3 - C 7 0.01363 0.82548
449. BD*( 1) C 7 - C 8 0.01416 1.01210
450. BD*( 2) C 7 - C 8 0.15084 0.31462 443(v),455(v),164(g),173(g)
451. BD*( 1) C 8 - H 9 0.01963 0.85935
452. BD*( 1) C 8 - C 11 0.01536 0.92310
453. BD*( 1) H 10 - C 11 0.01561 0.79632
454. BD*( 1) C 11 - C 12 0.02155 0.93724
455. BD*( 2) C 11 - C 12 0.28812 0.25404 459(v),450(v),496(v),192(g)
190(g),198(g),173(v),201(g)
456. BD*( 1) C 12 - C 13 0.03233 0.83071
457. BD*( 1) C 12 - C 40 0.03099 0.89398
458. BD*( 1) C 13 - C 14 0.02827 0.89865
459. BD*( 2) C 13 - C 14 0.27413 0.22536 464(v),455(v),493(v),217(g)
209(g),221(g),212(g)
460. BD*( 1) C 13 - C 38 0.02677 0.82538
461. BD*( 1) C 14 - C 15 0.03694 0.76704
462. BD*( 1) C 14 - F 37 0.01748 0.57853
463. BD*( 1) C 15 - C 16 0.02345 0.92720
464. BD*( 2) C 15 - C 16 0.22705 0.21545 459(v),470(v),235(g),226(g)
388(v),237(g)
465. BD*( 1) C 15 -Cl 36 0.02244 0.44332
466. BD*( 1) C 16 - H 17 0.01566 0.77980
467. BD*( 1) C 16 - C 19 0.01671 0.82622
468. BD*( 1) H 18 - C 19 0.02127 0.75006
469. BD*( 1) C 19 - C 20 0.02234 0.92568
470. BD*( 2) C 19 - C 20 0.18387 0.23416 464(v),474(v),490(v),253(g)
260(g),263(g)
471. BD*( 1) C 20 - C 21 0.03779 0.75739
472. BD*( 1) C 20 - C 34 0.03340 0.83146
473. BD*( 1) C 21 - C 22 0.03048 0.90681
474. BD*( 2) C 21 - C 22 0.24349 0.18887 479(v),470(v),279(g),270(g)
271(g),361(v),352(v),280(g)
475. BD*( 1) C 21 -Cl 33 0.02003 0.41722
476. BD*( 1) C 22 - C 23 0.03914 0.73011
477. BD*( 1) C 22 -Cl 32 0.01884 0.42431
478. BD*( 1) C 23 - C 24 0.02077 0.92227
479. BD*( 2) C 23 - C 24 0.15894 0.22908 484(v),474(v),299(g),293(g)
288(g),297(g)
480. BD*( 1) C 23 - F 31 0.02569 0.56400
481. BD*( 1) C 24 - H 25 0.01129 0.75633
482. BD*( 1) C 24 - C 26 0.02996 0.77518
483. BD*( 1) C 26 - C 27 0.01534 0.94695
484. BD*( 2) C 26 - C 27 0.10597 0.24330 479(v),318(g),315(g)
485. BD*( 1) C 26 - F 30 0.03013 0.57744
486. BD*( 1) C 27 - H 28 0.00404 0.77922
487. BD*( 1) C 27 - H 29 0.00420 0.78484
488. BD*( 1) C 34 - N 35 0.01396 1.20754
489. BD*( 2) C 34 - N 35 0.02092 0.36671
490. BD*( 3) C 34 - N 35 0.06674 0.35591
491. BD*( 1) C 38 - N 39 0.01362 1.20910
492. BD*( 2) C 38 - N 39 0.02203 0.36562
493. BD*( 3) C 38 - N 39 0.05406 0.35783
494. BD*( 1) C 40 - N 41 0.01315 1.26225
495. BD*( 2) C 40 - N 41 0.01328 0.42044
496. BD*( 3) C 40 - N 41 0.07918 0.40230
-------------------------------
Total Lewis 240.41281 ( 98.5298%)
Valence non-Lewis 3.06567 ( 1.2564%)
Rydberg non-Lewis 0.52151 ( 0.2137%)
-------------------------------
Total unit 1 244.00000 (100.0000%)
Charge unit 1 -1.00000
NATURAL LOCALIZED MOLECULAR ORBITAL (NLMO) ANALYSIS:
Maximum off-diagonal element of DM in NLMO basis: 1.00D-06 NIter= 9569
Hybridization/Polarization Analysis of NLMOs in NAO Basis:
NLMO/Occupancy/Percent from Parent NBO/ Atomic Hybrid Contributions
-------------------------------------------------------------------------------
1. (2.00000) 99.2493% BD ( 1) C 1 C 2
49.492% C 1 s( 36.93%)p 1.70( 62.96%)d 0.00( 0.10%)
49.915% C 2 s( 33.86%)p 1.95( 66.03%)d 0.00( 0.11%)
0.018% H 3 s( 99.48%)p 0.01( 0.52%)
0.101% O 4 s( 22.54%)p 3.41( 76.84%)d 0.03( 0.62%)
0.016% H 5 s( 93.97%)p 0.06( 6.03%)
0.037% H 6 s( 96.53%)p 0.04( 3.47%)
0.282% C 7 s( 18.19%)p 4.44( 80.74%)d 0.06( 1.07%)
0.099% C 8 s( 11.35%)p 7.77( 88.15%)d 0.04( 0.50%)
0.033% H 9 s( 99.88%)p 0.00( 0.12%)
2. (2.00000) 90.8084% BD ( 2) C 1 C 2
57.457% C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%)
33.354% C 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%)
0.122% O 4 s( 0.00%)p 1.00( 98.72%)d 0.01( 1.28%)
0.012% H 5 s( 0.00%)p 1.00(100.00%)
5.561% C 7 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%)
1.310% C 8 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%)
1.293% C 11 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%)
0.221% C 12 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%)
0.230% C 13 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%)
0.111% C 14 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%)
0.059% C 15 s( 0.00%)p 1.00( 99.14%)d 0.01( 0.86%)
0.074% C 16 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%)
0.037% C 19 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%)
0.028% C 20 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%)
0.012% C 22 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
0.021% N 39 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%)
0.030% C 40 s( 0.00%)p 1.00( 98.33%)d 0.02( 1.67%)
0.021% N 41 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%)
3. (2.00000) 99.4322% BD ( 1) C 1 H 5
57.351% C 1 s( 28.75%)p 2.48( 71.18%)d 0.00( 0.07%)
0.381% C 2 s( 4.37%)p21.56( 94.16%)d 0.34( 1.47%)
0.120% O 4 s( 46.79%)p 1.13( 52.71%)d 0.01( 0.50%)
42.097% H 5 s( 99.86%)p 0.00( 0.14%)
0.021% C 7 s( 85.78%)p 0.13( 11.25%)d 0.03( 2.97%)
0.012% C 8 s( 49.94%)p 0.99( 49.26%)d 0.02( 0.80%)
4. (2.00000) 99.3917% BD ( 1) C 1 H 6
58.620% C 1 s( 28.72%)p 2.48( 71.22%)d 0.00( 0.07%)
0.318% C 2 s( 0.16%)p99.99( 97.76%)d12.62( 2.08%)
0.036% O 4 s( 13.30%)p 6.44( 85.71%)d 0.07( 0.99%)
0.025% H 5 s( 92.47%)p 0.08( 7.53%)
40.797% H 6 s( 99.86%)p 0.00( 0.14%)
0.188% C 7 s( 37.79%)p 1.63( 61.44%)d 0.02( 0.78%)
5. (2.00000) 99.6413% BD ( 1) C 2 O 4
0.093% C 1 s( 5.08%)p18.58( 94.48%)d 0.09( 0.44%)
35.337% C 2 s( 27.01%)p 2.69( 72.68%)d 0.01( 0.31%)
0.049% H 3 s( 99.89%)p 0.00( 0.11%)
64.357% O 4 s( 42.01%)p 1.38( 57.87%)d 0.00( 0.12%)
0.046% H 5 s( 99.68%)p 0.00( 0.32%)
0.085% C 7 s( 4.24%)p22.44( 95.02%)d 0.18( 0.74%)
0.012% C 8 s( 28.29%)p 2.50( 70.72%)d 0.04( 0.99%)
6. (2.00000) 98.8888% BD ( 1) C 2 C 7
0.230% C 1 s( 5.30%)p17.73( 93.87%)d 0.16( 0.84%)
45.424% C 2 s( 27.88%)p 2.58( 71.96%)d 0.01( 0.16%)
0.016% H 3 s( 97.15%)p 0.03( 2.85%)
0.076% O 4 s( 7.00%)p13.21( 92.48%)d 0.07( 0.52%)
0.123% H 6 s( 99.77%)p 0.00( 0.23%)
53.587% C 7 s( 32.36%)p 2.09( 67.54%)d 0.00( 0.10%)
0.330% C 8 s( 2.07%)p46.83( 96.71%)d 0.59( 1.22%)
0.053% H 9 s( 99.57%)p 0.00( 0.43%)
0.138% C 11 s( 29.90%)p 2.32( 69.27%)d 0.03( 0.83%)
7. (2.00000) 99.0843% BD ( 1) H 3 C 7
0.010% C 1 s( 62.48%)p 0.49( 30.87%)d 0.11( 6.65%)
0.248% C 2 s( 5.96%)p15.50( 92.34%)d 0.29( 1.71%)
40.272% H 3 s( 99.83%)p 0.00( 0.17%)
0.075% O 4 s( 35.45%)p 1.80( 63.94%)d 0.02( 0.61%)
0.010% H 6 s( 99.43%)p 0.01( 0.57%)
58.838% C 7 s( 25.27%)p 2.95( 74.65%)d 0.00( 0.08%)
0.255% C 8 s( 1.89%)p50.78( 96.01%)d 1.11( 2.10%)
0.236% H 9 s( 99.78%)p 0.00( 0.22%)
0.028% C 11 s( 94.51%)p 0.04( 4.24%)d 0.01( 1.25%)
8. (2.00000) 98.9462% BD ( 1) C 7 C 8
0.071% C 1 s( 20.54%)p 3.84( 78.79%)d 0.03( 0.67%)
0.261% C 2 s( 1.78%)p54.79( 97.51%)d 0.40( 0.71%)
0.026% H 3 s( 95.48%)p 0.05( 4.52%)
0.013% O 4 s( 9.07%)p 9.97( 90.38%)d 0.06( 0.56%)
48.792% C 7 s( 33.75%)p 1.96( 66.14%)d 0.00( 0.11%)
50.342% C 8 s( 32.39%)p 2.08( 67.51%)d 0.00( 0.10%)
0.066% H 9 s( 97.82%)p 0.02( 2.18%)
0.032% H 10 s( 99.58%)p 0.00( 0.42%)
0.283% C 11 s( 6.59%)p13.96( 92.03%)d 0.21( 1.38%)
0.078% C 12 s( 34.71%)p 1.86( 64.64%)d 0.02( 0.65%)
0.027% C 40 s( 36.73%)p 1.72( 63.13%)d 0.00( 0.14%)
9. (2.00000) 85.1593% BD ( 2) C 7 C 8
0.264% C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%)
0.597% C 2 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%)
0.140% O 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%)
31.328% C 7 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%)
53.860% C 8 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%)
9.256% C 11 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.57%)
2.308% C 12 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%)
0.817% C 13 s( 0.00%)p 1.00( 99.38%)d 0.01( 0.62%)
0.460% C 14 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%)
0.120% C 15 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%)
0.211% C 16 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%)
0.069% C 19 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%)
0.059% C 20 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%)
0.017% C 22 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
0.016% Cl 36 s( 0.00%)p 1.00( 98.07%)d 0.02( 1.93%)
0.035% F 37 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%)
0.021% C 38 s( 0.00%)p 1.00( 97.21%)d 0.03( 2.79%)
0.018% N 39 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.58%)
0.213% C 40 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%)
0.154% N 41 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%)
10. (2.00000) 98.6790% BD ( 1) C 8 H 9
0.028% C 2 s( 51.28%)p 0.92( 47.33%)d 0.03( 1.39%)
0.244% H 3 s( 99.83%)p 0.00( 0.17%)
0.355% C 7 s( 3.60%)p26.17( 94.20%)d 0.61( 2.20%)
62.368% C 8 s( 26.08%)p 2.83( 73.87%)d 0.00( 0.05%)
36.409% H 9 s( 99.82%)p 0.00( 0.18%)
0.249% H 10 s( 99.88%)p 0.00( 0.12%)
0.245% C 11 s( 1.84%)p51.91( 95.55%)d 1.42( 2.61%)
0.017% C 12 s( 93.09%)p 0.06( 5.57%)d 0.01( 1.35%)
0.043% C 40 s( 15.76%)p 5.29( 83.38%)d 0.05( 0.86%)
0.025% N 41 s( 0.34%)p99.99( 99.21%)d 1.30( 0.45%)
11. (2.00000) 98.7953% BD ( 1) C 8 C 11
0.097% C 2 s( 19.44%)p 4.11( 79.90%)d 0.03( 0.66%)
0.020% H 3 s( 99.37%)p 0.01( 0.63%)
0.270% C 7 s( 4.53%)p20.81( 94.35%)d 0.25( 1.12%)
47.869% C 8 s( 29.68%)p 2.37( 70.21%)d 0.00( 0.12%)
0.026% H 9 s( 97.76%)p 0.02( 2.24%)
0.043% H 10 s( 97.38%)p 0.03( 2.62%)
51.136% C 11 s( 32.40%)p 2.08( 67.50%)d 0.00( 0.10%)
0.308% C 12 s( 2.60%)p36.95( 96.18%)d 0.47( 1.22%)
0.125% C 13 s( 32.20%)p 2.09( 67.29%)d 0.02( 0.51%)
0.033% C 38 s( 37.28%)p 1.68( 62.45%)d 0.01( 0.26%)
0.052% C 40 s( 65.91%)p 0.51( 33.76%)d 0.00( 0.33%)
12. (2.00000) 98.7570% BD ( 1) H 10 C 11
0.020% C 7 s( 79.97%)p 0.23( 18.17%)d 0.02( 1.86%)
0.256% C 8 s( 2.43%)p39.41( 95.71%)d 0.77( 1.87%)
0.184% H 9 s( 99.85%)p 0.00( 0.15%)
38.322% H 10 s( 99.82%)p 0.00( 0.18%)
60.486% C 11 s( 24.44%)p 3.09( 75.49%)d 0.00( 0.08%)
0.263% C 12 s( 0.77%)p99.99( 96.75%)d 3.22( 2.48%)
0.048% C 13 s( 76.28%)p 0.30( 23.12%)d 0.01( 0.60%)
0.075% C 38 s( 13.22%)p 6.48( 85.62%)d 0.09( 1.16%)
0.040% N 39 s( 0.77%)p99.99( 98.66%)d 0.73( 0.57%)
0.271% C 40 s( 64.35%)p 0.55( 35.27%)d 0.01( 0.39%)
0.020% N 41 s( 17.88%)p 4.56( 81.59%)d 0.03( 0.52%)
13. (2.00000) 98.3499% BD ( 1) C 11 C 12
0.094% C 7 s( 18.32%)p 4.43( 81.16%)d 0.03( 0.52%)
0.230% C 8 s( 3.52%)p27.21( 95.66%)d 0.23( 0.83%)
0.011% H 9 s( 99.16%)p 0.01( 0.84%)
0.027% H 10 s( 95.87%)p 0.04( 4.13%)
47.391% C 11 s( 32.05%)p 2.12( 67.84%)d 0.00( 0.11%)
51.296% C 12 s( 30.41%)p 2.29( 69.52%)d 0.00( 0.08%)
0.277% C 13 s( 5.74%)p16.22( 93.06%)d 0.21( 1.20%)
0.088% C 14 s( 33.17%)p 2.00( 66.22%)d 0.02( 0.61%)
0.055% C 38 s( 63.46%)p 0.57( 36.16%)d 0.01( 0.38%)
0.353% C 40 s( 5.04%)p18.58( 93.68%)d 0.25( 1.28%)
0.161% N 41 s( 26.26%)p 2.79( 73.29%)d 0.02( 0.45%)
14. (2.00000) 86.5465% BD ( 2) C 11 C 12
0.094% C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%)
0.488% C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
0.543% C 8 s( 0.00%)p 1.00( 98.10%)d 0.02( 1.90%)
26.927% C 11 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%)
59.666% C 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%)
4.257% C 13 s( 0.00%)p 1.00( 98.79%)d 0.01( 1.21%)
2.847% C 14 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%)
0.645% C 15 s( 0.00%)p 1.00( 99.05%)d 0.01( 0.95%)
0.381% C 16 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%)
0.121% C 19 s( 0.00%)p 1.00( 99.34%)d 0.01( 0.66%)
0.131% C 20 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%)
0.018% C 21 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%)
0.036% C 22 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
0.018% N 35 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%)
0.038% Cl 36 s( 0.00%)p 1.00( 96.73%)d 0.03( 3.27%)
0.073% C 38 s( 0.00%)p 1.00( 95.77%)d 0.04( 4.23%)
0.057% N 39 s( 0.00%)p 1.00( 99.03%)d 0.01( 0.97%)
2.065% C 40 s( 0.00%)p 1.00( 98.05%)d 0.02( 1.95%)
1.549% N 41 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%)
15. (2.00000) 97.7875% BD ( 1) C 12 C 13
0.067% C 8 s( 23.59%)p 3.22( 75.93%)d 0.02( 0.48%)
0.020% H 10 s( 99.30%)p 0.01( 0.70%)
0.248% C 11 s( 4.70%)p20.08( 94.42%)d 0.19( 0.88%)
47.345% C 12 s( 27.68%)p 2.61( 72.23%)d 0.00( 0.09%)
50.800% C 13 s( 29.58%)p 2.38( 70.34%)d 0.00( 0.07%)
0.349% C 14 s( 6.50%)p14.20( 92.39%)d 0.17( 1.11%)
0.097% C 15 s( 31.15%)p 2.19( 68.38%)d 0.02( 0.47%)
0.023% F 37 s( 23.39%)p 3.25( 75.97%)d 0.03( 0.64%)
0.418% C 38 s( 3.21%)p29.76( 95.42%)d 0.43( 1.37%)
0.200% N 39 s( 19.85%)p 4.01( 79.68%)d 0.02( 0.47%)
0.286% C 40 s( 3.75%)p25.36( 95.04%)d 0.32( 1.22%)
0.139% N 41 s( 23.55%)p 3.23( 76.09%)d 0.02( 0.36%)
16. (2.00000) 98.5556% BD ( 1) C 12 C 40
0.014% C 8 s( 55.18%)p 0.79( 43.37%)d 0.03( 1.46%)
0.110% H 10 s( 99.77%)p 0.00( 0.23%)
0.275% C 11 s( 1.29%)p75.76( 97.62%)d 0.85( 1.10%)
50.963% C 12 s( 25.02%)p 2.99( 74.87%)d 0.00( 0.11%)
0.226% C 13 s( 2.01%)p48.05( 96.49%)d 0.75( 1.50%)
0.016% C 14 s( 35.45%)p 1.79( 63.44%)d 0.03( 1.10%)
0.127% C 38 s( 61.14%)p 0.63( 38.36%)d 0.01( 0.50%)
47.981% C 40 s( 46.52%)p 1.15( 53.40%)d 0.00( 0.08%)
0.274% N 41 s( 66.42%)p 0.50( 33.32%)d 0.00( 0.26%)
17. (2.00000) 98.5160% BD ( 1) C 13 C 14
0.051% C 11 s( 24.11%)p 3.12( 75.29%)d 0.03( 0.60%)
0.287% C 12 s( 5.73%)p16.35( 93.65%)d 0.11( 0.63%)
51.815% C 13 s( 30.24%)p 2.30( 69.67%)d 0.00( 0.08%)
47.006% C 14 s( 36.64%)p 1.73( 63.26%)d 0.00( 0.10%)
0.240% C 15 s( 4.19%)p22.78( 95.41%)d 0.10( 0.40%)
0.083% C 16 s( 7.40%)p12.47( 92.27%)d 0.05( 0.33%)
0.016% H 17 s( 99.74%)p 0.00( 0.26%)
0.031% F 37 s( 5.88%)p15.51( 91.26%)d 0.49( 2.86%)
0.294% C 38 s( 5.68%)p16.39( 93.06%)d 0.22( 1.26%)
0.124% N 39 s( 30.24%)p 2.29( 69.30%)d 0.02( 0.46%)
0.038% C 40 s( 51.86%)p 0.92( 47.95%)d 0.00( 0.19%)
18. (2.00000) 90.4232% BD ( 2) C 13 C 14
0.053% C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%)
0.160% C 7 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%)
0.011% C 8 s( 0.00%)p 1.00( 90.87%)d 0.10( 9.13%)
0.567% C 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%)
0.558% C 12 s( 0.00%)p 1.00( 97.56%)d 0.03( 2.44%)
43.073% C 13 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%)
47.355% C 14 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%)
2.998% C 15 s( 0.00%)p 1.00( 98.65%)d 0.01( 1.35%)
1.900% C 16 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%)
0.521% C 19 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%)
0.204% C 20 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%)
0.027% C 21 s( 0.00%)p 1.00( 97.84%)d 0.02( 2.16%)
0.074% C 22 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%)
0.016% C 24 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
0.039% N 35 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%)
0.085% F 37 s( 0.00%)p 1.00( 96.16%)d 0.04( 3.84%)
1.294% C 38 s( 0.00%)p 1.00( 97.99%)d 0.02( 2.01%)
1.006% N 39 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%)
0.018% C 40 s( 0.00%)p 1.00( 98.58%)d 0.01( 1.42%)
0.011% N 41 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%)
19. (2.00000) 98.5117% BD ( 1) C 13 C 38
0.017% C 11 s( 58.57%)p 0.69( 40.13%)d 0.02( 1.31%)
0.244% C 12 s( 1.53%)p63.38( 97.25%)d 0.79( 1.21%)
50.358% C 13 s( 24.02%)p 3.16( 75.86%)d 0.01( 0.13%)
0.397% C 14 s( 1.04%)p94.09( 97.86%)d 1.05( 1.10%)
0.012% C 15 s( 32.60%)p 2.04( 66.64%)d 0.02( 0.76%)
0.084% F 37 s( 30.73%)p 2.24( 68.84%)d 0.01( 0.43%)
48.501% C 38 s( 46.70%)p 1.14( 53.22%)d 0.00( 0.09%)
0.266% N 39 s( 67.16%)p 0.49( 32.60%)d 0.00( 0.24%)
0.104% C 40 s( 59.43%)p 0.68( 40.13%)d 0.01( 0.44%)
20. (2.00000) 98.8341% BD ( 1) C 14 C 15
0.076% C 12 s( 20.29%)p 3.91( 79.29%)d 0.02( 0.42%)
0.296% C 13 s( 2.54%)p38.19( 97.04%)d 0.17( 0.42%)
47.505% C 14 s( 32.86%)p 2.04( 67.02%)d 0.00( 0.12%)
51.534% C 15 s( 32.17%)p 2.11( 67.73%)d 0.00( 0.10%)
0.319% C 16 s( 3.24%)p29.70( 96.22%)d 0.17( 0.54%)
0.021% H 17 s( 99.21%)p 0.01( 0.79%)
0.012% H 18 s( 99.74%)p 0.00( 0.26%)
0.103% C 19 s( 16.39%)p 5.07( 83.16%)d 0.03( 0.45%)
0.031% Cl 36 s( 0.40%)p99.99( 61.20%)d96.25( 38.40%)
0.028% F 37 s( 1.76%)p54.22( 95.33%)d 1.66( 2.91%)
0.022% C 38 s( 50.53%)p 0.98( 49.28%)d 0.00( 0.19%)
0.034% C 40 s( 34.20%)p 1.92( 65.63%)d 0.01( 0.17%)
21. (2.00000) 99.6434% BD ( 1) C 14 F 37
0.077% C 13 s( 5.58%)p16.68( 93.07%)d 0.24( 1.35%)
26.214% C 14 s( 21.23%)p 3.68( 78.20%)d 0.03( 0.57%)
0.106% C 15 s( 13.58%)p 6.24( 84.68%)d 0.13( 1.74%)
0.069% Cl 36 s( 20.52%)p 3.82( 78.48%)d 0.05( 1.00%)
73.432% F 37 s( 33.39%)p 1.99( 66.50%)d 0.00( 0.11%)
0.062% C 38 s( 64.72%)p 0.54( 34.93%)d 0.01( 0.35%)
0.013% C 40 s( 50.89%)p 0.96( 48.98%)d 0.00( 0.13%)
22. (2.00000) 98.9201% BD ( 1) C 15 C 16
0.050% C 13 s( 20.99%)p 3.74( 78.41%)d 0.03( 0.60%)
0.296% C 14 s( 5.72%)p16.35( 93.49%)d 0.14( 0.79%)
50.699% C 15 s( 36.48%)p 1.74( 63.44%)d 0.00( 0.08%)
48.462% C 16 s( 32.54%)p 2.07( 67.36%)d 0.00( 0.10%)
0.058% H 17 s( 97.56%)p 0.02( 2.44%)
0.017% H 18 s( 99.38%)p 0.01( 0.62%)
0.262% C 19 s( 5.95%)p15.66( 93.10%)d 0.16( 0.95%)
0.049% C 20 s( 25.52%)p 2.89( 73.71%)d 0.03( 0.77%)
0.027% C 34 s( 33.98%)p 1.94( 65.86%)d 0.00( 0.15%)
0.045% Cl 36 s( 8.50%)p 7.09( 60.29%)d 3.67( 31.22%)
0.010% F 37 s( 13.71%)p 6.23( 85.38%)d 0.07( 0.91%)
0.016% C 38 s( 43.62%)p 1.29( 56.31%)d 0.00( 0.08%)
23. (2.00000) 91.6564% BD ( 2) C 15 C 16
0.024% C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
0.174% C 11 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%)
0.018% C 12 s( 0.00%)p 1.00( 92.30%)d 0.08( 7.70%)
0.828% C 13 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
1.165% C 14 s( 0.00%)p 1.00( 98.11%)d 0.02( 1.89%)
43.735% C 15 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%)
47.928% C 16 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%)
3.573% C 19 s( 0.00%)p 1.00( 99.09%)d 0.01( 0.91%)
1.521% C 20 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
0.242% C 21 s( 0.00%)p 1.00( 98.94%)d 0.01( 1.06%)
0.163% C 22 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
0.010% C 23 s( 0.00%)p 1.00( 95.81%)d 0.04( 4.19%)
0.051% C 24 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
0.012% Cl 32 s( 0.00%)p 1.00( 94.62%)d 0.06( 5.38%)
0.016% Cl 33 s( 0.00%)p 1.00( 97.72%)d 0.02( 2.28%)
0.116% C 34 s( 0.00%)p 1.00( 98.21%)d 0.02( 1.79%)
0.092% N 35 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%)
0.128% Cl 36 s( 0.00%)p 1.00( 42.10%)d 1.38( 57.90%)
0.046% F 37 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%)
0.070% C 38 s( 0.00%)p 1.00( 98.39%)d 0.02( 1.61%)
0.054% N 39 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%)
24. (2.00000) 99.2063% BD ( 1) C 15Cl 36
0.261% C 14 s( 12.17%)p 7.17( 87.26%)d 0.05( 0.57%)
44.728% C 15 s( 22.18%)p 3.49( 77.39%)d 0.02( 0.42%)
0.193% C 16 s( 3.67%)p26.19( 96.09%)d 0.06( 0.24%)
0.121% H 17 s( 98.92%)p 0.01( 1.08%)
0.021% H 18 s( 99.18%)p 0.01( 0.82%)
0.027% C 19 s( 17.20%)p 4.74( 81.59%)d 0.07( 1.20%)
54.487% Cl 36 s( 21.31%)p 3.66( 77.96%)d 0.03( 0.73%)
0.059% F 37 s( 29.52%)p 2.35( 69.30%)d 0.04( 1.18%)
0.071% C 38 s( 35.34%)p 1.83( 64.52%)d 0.00( 0.14%)
0.011% N 39 s( 11.70%)p 7.43( 86.96%)d 0.11( 1.34%)
25. (2.00000) 98.4315% BD ( 1) C 16 H 17
0.037% C 14 s( 56.83%)p 0.74( 42.22%)d 0.02( 0.96%)
0.589% C 15 s( 1.41%)p68.54( 96.76%)d 1.30( 1.83%)
62.202% C 16 s( 25.47%)p 2.92( 74.48%)d 0.00( 0.05%)
36.334% H 17 s( 99.82%)p 0.00( 0.18%)
0.192% H 18 s( 99.86%)p 0.00( 0.14%)
0.214% C 19 s( 1.98%)p48.12( 95.30%)d 1.38( 2.72%)
0.015% C 20 s( 88.74%)p 0.12( 10.28%)d 0.01( 0.98%)
0.049% C 34 s( 15.92%)p 5.22( 83.14%)d 0.06( 0.93%)
0.023% N 35 s( 0.57%)p99.99( 98.96%)d 0.82( 0.47%)
0.332% Cl 36 s( 20.76%)p 3.78( 78.42%)d 0.04( 0.82%)
26. (2.00000) 98.6850% BD ( 1) C 16 C 19
0.138% C 14 s( 26.41%)p 2.76( 72.96%)d 0.02( 0.63%)
0.323% C 15 s( 3.96%)p23.86( 94.57%)d 0.37( 1.47%)
49.035% C 16 s( 29.64%)p 2.37( 70.25%)d 0.00( 0.11%)
0.034% H 17 s( 98.08%)p 0.02( 1.92%)
0.033% H 18 s( 98.13%)p 0.02( 1.87%)
49.867% C 19 s( 30.10%)p 2.32( 69.79%)d 0.00( 0.11%)
0.306% C 20 s( 2.39%)p40.35( 96.32%)d 0.54( 1.29%)
0.157% C 21 s( 29.49%)p 2.37( 69.90%)d 0.02( 0.60%)
0.050% C 34 s( 67.71%)p 0.47( 31.91%)d 0.01( 0.38%)
0.035% Cl 36 s( 18.47%)p 4.35( 80.34%)d 0.06( 1.19%)
27. (2.00000) 98.7612% BD ( 1) H 18 C 19
0.023% C 15 s( 81.39%)p 0.22( 18.17%)d 0.01( 0.44%)
0.229% C 16 s( 1.94%)p49.36( 95.87%)d 1.13( 2.19%)
0.186% H 17 s( 99.84%)p 0.00( 0.16%)
36.617% H 18 s( 99.81%)p 0.00( 0.19%)
62.216% C 19 s( 25.35%)p 2.94( 74.59%)d 0.00( 0.07%)
0.325% C 20 s( 1.26%)p76.60( 96.39%)d 1.87( 2.35%)
0.056% C 21 s( 76.54%)p 0.30( 23.00%)d 0.01( 0.46%)
0.014% Cl 33 s( 4.79%)p 9.57( 45.81%)d10.32( 49.40%)
0.290% C 34 s( 63.70%)p 0.56( 35.85%)d 0.01( 0.45%)
0.024% N 35 s( 16.11%)p 5.18( 83.43%)d 0.03( 0.46%)
0.011% Cl 36 s( 10.63%)p 4.62( 49.07%)d 3.79( 40.30%)
28. (2.00000) 98.3325% BD ( 1) C 19 C 20
0.084% C 15 s( 23.33%)p 3.26( 76.07%)d 0.03( 0.60%)
0.220% C 16 s( 5.50%)p16.98( 93.46%)d 0.19( 1.04%)
0.014% H 17 s( 99.39%)p 0.01( 0.61%)
0.046% H 18 s( 97.14%)p 0.03( 2.86%)
47.317% C 19 s( 32.80%)p 2.05( 67.10%)d 0.00( 0.10%)
51.361% C 20 s( 30.94%)p 2.23( 68.98%)d 0.00( 0.07%)
0.311% C 21 s( 9.43%)p 9.48( 89.40%)d 0.12( 1.16%)
0.065% C 22 s( 28.25%)p 2.51( 70.97%)d 0.03( 0.78%)
0.020% Cl 33 s( 14.40%)p 5.79( 83.37%)d 0.15( 2.23%)
0.377% C 34 s( 5.35%)p17.46( 93.39%)d 0.24( 1.26%)
0.173% N 35 s( 24.65%)p 3.04( 74.88%)d 0.02( 0.48%)
29. (2.00000) 90.3617% BD ( 2) C 19 C 20
0.021% C 11 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%)
0.201% C 13 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%)
0.013% C 14 s( 0.00%)p 1.00( 86.88%)d 0.15( 13.12%)
0.769% C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%)
1.000% C 16 s( 0.00%)p 1.00( 98.38%)d 0.02( 1.62%)
34.949% C 19 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%)
55.416% C 20 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
2.378% C 21 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%)
1.696% C 22 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%)
0.168% C 23 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%)
0.123% C 24 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
0.034% C 27 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%)
1.740% C 34 s( 0.00%)p 1.00( 97.95%)d 0.02( 2.05%)
1.347% N 35 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%)
0.064% Cl 36 s( 0.00%)p 1.00( 95.77%)d 0.04( 4.23%)
0.020% N 39 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%)
30. (2.00000) 98.3604% BD ( 1) C 20 C 21
0.077% C 16 s( 25.87%)p 2.85( 73.62%)d 0.02( 0.51%)
0.025% H 18 s( 99.03%)p 0.01( 0.97%)
0.305% C 19 s( 3.98%)p23.92( 95.18%)d 0.21( 0.84%)
49.305% C 20 s( 27.46%)p 2.64( 72.45%)d 0.00( 0.09%)
49.363% C 21 s( 32.38%)p 2.09( 67.53%)d 0.00( 0.10%)
0.330% C 22 s( 5.78%)p16.15( 93.40%)d 0.14( 0.82%)
0.111% C 23 s( 25.89%)p 2.84( 73.61%)d 0.02( 0.51%)
0.029% Cl 32 s( 12.28%)p 7.10( 87.15%)d 0.05( 0.57%)
0.034% Cl 33 s( 1.45%)p38.48( 55.80%)d29.49( 42.75%)
0.288% C 34 s( 3.47%)p27.48( 95.45%)d 0.31( 1.08%)
0.123% N 35 s( 27.09%)p 2.68( 72.52%)d 0.01( 0.39%)
31. (2.00000) 98.5016% BD ( 1) C 20 C 34
0.014% C 16 s( 59.76%)p 0.65( 38.93%)d 0.02( 1.30%)
0.106% H 18 s( 99.72%)p 0.00( 0.28%)
0.277% C 19 s( 1.90%)p51.00( 97.06%)d 0.55( 1.04%)
50.789% C 20 s( 24.57%)p 3.07( 75.32%)d 0.00( 0.12%)
0.296% C 21 s( 1.23%)p79.17( 97.66%)d 0.89( 1.10%)
0.013% C 22 s( 32.79%)p 2.03( 66.51%)d 0.02( 0.70%)
0.111% Cl 33 s( 16.17%)p 5.11( 82.66%)d 0.07( 1.18%)
48.110% C 34 s( 46.56%)p 1.15( 53.35%)d 0.00( 0.09%)
0.273% N 35 s( 66.68%)p 0.50( 33.07%)d 0.00( 0.25%)
32. (2.00000) 98.9122% BD ( 1) C 21 C 22
0.055% C 19 s( 12.34%)p 7.06( 87.13%)d 0.04( 0.52%)
0.291% C 20 s( 5.95%)p15.72( 93.58%)d 0.08( 0.47%)
49.686% C 21 s( 35.63%)p 1.80( 64.29%)d 0.00( 0.09%)
49.519% C 22 s( 36.71%)p 1.72( 63.21%)d 0.00( 0.08%)
0.278% C 23 s( 6.63%)p14.01( 92.86%)d 0.08( 0.52%)
0.044% C 24 s( 9.93%)p 9.01( 89.43%)d 0.07( 0.65%)
0.043% Cl 32 s( 9.54%)p 6.92( 66.00%)d 2.56( 24.46%)
0.037% Cl 33 s( 8.96%)p 6.80( 60.91%)d 3.36( 30.14%)
0.020% C 34 s( 43.00%)p 1.32( 56.59%)d 0.01( 0.40%)
33. (2.00000) 94.9788% BD ( 2) C 21 C 22
0.029% C 13 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%)
0.209% C 15 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%)
0.011% C 16 s( 0.00%)p 1.00( 87.52%)d 0.14( 12.48%)
0.892% C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
0.830% C 20 s( 0.00%)p 1.00( 97.82%)d 0.02( 2.18%)
44.285% C 21 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%)
50.694% C 22 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%)
1.418% C 23 s( 0.00%)p 1.00( 98.14%)d 0.02( 1.86%)
1.017% C 24 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
0.022% C 26 s( 0.00%)p 1.00( 90.95%)d 0.10( 9.05%)
0.223% C 27 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%)
0.065% F 31 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%)
0.144% Cl 32 s( 0.00%)p 1.00( 42.27%)d 1.37( 57.73%)
0.119% Cl 33 s( 0.00%)p 1.00( 40.95%)d 1.44( 59.05%)
34. (2.00000) 99.0551% BD ( 1) C 21Cl 33
0.023% H 18 s( 99.74%)p 0.00( 0.26%)
0.034% C 19 s( 18.58%)p 4.31( 80.19%)d 0.07( 1.22%)
0.158% C 20 s( 6.74%)p13.67( 92.11%)d 0.17( 1.15%)
44.916% C 21 s( 21.38%)p 3.66( 78.22%)d 0.02( 0.40%)
0.354% C 22 s( 2.99%)p32.19( 96.40%)d 0.20( 0.61%)
0.027% C 23 s( 27.66%)p 2.58( 71.35%)d 0.04( 0.99%)
0.203% Cl 32 s( 20.47%)p 3.78( 77.39%)d 0.10( 2.14%)
54.149% Cl 33 s( 20.69%)p 3.80( 78.58%)d 0.04( 0.73%)
0.114% C 34 s( 64.37%)p 0.54( 34.61%)d 0.02( 1.01%)
35. (2.00000) 98.8177% BD ( 1) C 22 C 23
0.093% C 20 s( 23.79%)p 3.19( 75.82%)d 0.02( 0.39%)
0.360% C 21 s( 5.50%)p17.07( 93.93%)d 0.10( 0.57%)
51.668% C 22 s( 31.30%)p 2.19( 68.60%)d 0.00( 0.10%)
47.360% C 23 s( 32.76%)p 2.05( 67.12%)d 0.00( 0.13%)
0.279% C 24 s( 3.06%)p31.55( 96.50%)d 0.14( 0.44%)
0.011% H 25 s( 99.11%)p 0.01( 0.89%)
0.114% C 26 s( 18.29%)p 4.44( 81.30%)d 0.02( 0.41%)
0.034% F 31 s( 2.60%)p36.60( 95.25%)d 0.83( 2.15%)
0.028% Cl 32 s( 0.68%)p82.59( 56.39%)d62.88( 42.93%)
0.026% Cl 33 s( 14.70%)p 5.77( 84.85%)d 0.03( 0.44%)
0.012% C 34 s( 43.31%)p 1.30( 56.38%)d 0.01( 0.30%)
36. (2.00000) 98.8966% BD ( 1) C 22Cl 32
0.373% C 21 s( 2.64%)p36.71( 96.74%)d 0.24( 0.63%)
44.848% C 22 s( 21.68%)p 3.60( 77.93%)d 0.02( 0.39%)
0.300% C 23 s( 13.53%)p 6.35( 85.90%)d 0.04( 0.57%)
0.024% C 24 s( 8.24%)p10.95( 90.19%)d 0.19( 1.58%)
0.022% H 25 s( 99.64%)p 0.00( 0.36%)
0.079% F 31 s( 31.33%)p 2.17( 67.96%)d 0.02( 0.71%)
54.065% Cl 32 s( 20.46%)p 3.85( 78.81%)d 0.04( 0.73%)
0.197% Cl 33 s( 20.70%)p 3.72( 77.05%)d 0.11( 2.25%)
0.060% C 34 s( 39.45%)p 1.53( 60.33%)d 0.01( 0.22%)
37. (2.00000) 99.0052% BD ( 1) C 23 C 24
0.075% C 21 s( 15.00%)p 5.64( 84.58%)d 0.03( 0.42%)
0.279% C 22 s( 5.30%)p17.75( 94.03%)d 0.13( 0.67%)
49.108% C 23 s( 37.07%)p 1.70( 62.84%)d 0.00( 0.10%)
50.109% C 24 s( 33.12%)p 2.02( 66.78%)d 0.00( 0.10%)
0.056% H 25 s( 97.72%)p 0.02( 2.28%)
0.254% C 26 s( 4.18%)p22.73( 94.96%)d 0.21( 0.86%)
0.058% C 27 s( 23.01%)p 3.32( 76.34%)d 0.03( 0.66%)
0.033% F 31 s( 7.47%)p12.03( 89.87%)d 0.36( 2.66%)
38. (2.00000) 94.4444% BD ( 2) C 23 C 24
0.011% C 13 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
0.035% C 15 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%)
0.245% C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
1.176% C 21 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%)
1.282% C 22 s( 0.00%)p 1.00( 97.68%)d 0.02( 2.32%)
44.751% C 23 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%)
49.694% C 24 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%)
1.376% C 26 s( 0.00%)p 1.00( 98.00%)d 0.02( 2.00%)
1.168% C 27 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%)
0.064% F 30 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%)
0.081% F 31 s( 0.00%)p 1.00( 96.30%)d 0.04( 3.70%)
0.082% Cl 33 s( 0.00%)p 1.00( 96.30%)d 0.04( 3.70%)
39. (2.00000) 99.7259% BD ( 1) C 23 F 31
0.088% C 22 s( 16.38%)p 5.04( 82.59%)d 0.06( 1.04%)
26.267% C 23 s( 21.53%)p 3.62( 77.89%)d 0.03( 0.58%)
0.060% C 24 s( 2.49%)p38.68( 96.50%)d 0.40( 1.01%)
0.053% H 25 s( 99.98%)p 0.00( 0.02%)
73.462% F 31 s( 33.89%)p 1.95( 66.00%)d 0.00( 0.11%)
0.051% Cl 32 s( 18.37%)p 4.40( 80.83%)d 0.04( 0.80%)
40. (2.00000) 98.3983% BD ( 1) C 24 H 25
0.025% C 22 s( 81.56%)p 0.22( 17.55%)d 0.01( 0.89%)
0.649% C 23 s( 1.26%)p76.91( 97.20%)d 1.22( 1.54%)
61.486% C 24 s( 25.99%)p 2.84( 73.95%)d 0.00( 0.05%)
37.000% H 25 s( 99.82%)p 0.00( 0.18%)
0.506% C 26 s( 4.97%)p18.75( 93.21%)d 0.37( 1.82%)
0.133% F 30 s( 34.92%)p 1.85( 64.76%)d 0.01( 0.32%)
0.159% F 31 s( 34.04%)p 1.93( 65.59%)d 0.01( 0.36%)
0.010% Cl 32 s( 11.65%)p 2.72( 31.71%)d 4.86( 56.63%)
41. (2.00000) 98.8827% BD ( 1) C 24 C 26
0.125% C 22 s( 29.15%)p 2.41( 70.23%)d 0.02( 0.62%)
0.362% C 23 s( 3.11%)p30.82( 95.81%)d 0.35( 1.08%)
50.723% C 24 s( 29.83%)p 2.35( 70.06%)d 0.00( 0.11%)
0.030% H 25 s( 98.19%)p 0.02( 1.81%)
48.305% C 26 s( 33.35%)p 2.00( 66.53%)d 0.00( 0.12%)
0.289% C 27 s( 1.86%)p52.52( 97.76%)d 0.20( 0.38%)
0.088% H 29 s( 99.67%)p 0.00( 0.33%)
0.039% F 30 s( 2.69%)p35.39( 95.33%)d 0.73( 1.98%)
0.021% F 31 s( 20.43%)p 3.87( 78.95%)d 0.03( 0.62%)
42. (2.00000) 99.4009% BD ( 1) C 26 C 27
0.078% C 23 s( 17.53%)p 4.68( 82.02%)d 0.03( 0.45%)
0.285% C 24 s( 8.09%)p11.30( 91.38%)d 0.07( 0.53%)
0.015% H 25 s( 99.27%)p 0.01( 0.73%)
50.425% C 26 s( 37.71%)p 1.65( 62.19%)d 0.00( 0.10%)
49.107% C 27 s( 36.59%)p 1.73( 63.31%)d 0.00( 0.10%)
0.024% H 28 s( 93.89%)p 0.07( 6.11%)
0.034% H 29 s( 96.24%)p 0.04( 3.76%)
0.028% F 30 s( 5.19%)p17.66( 91.64%)d 0.61( 3.17%)
43. (2.00000) 96.9550% BD ( 2) C 26 C 27
0.028% C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
0.104% C 21 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%)
0.118% C 22 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%)
1.196% C 23 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%)
1.404% C 24 s( 0.00%)p 1.00( 98.17%)d 0.02( 1.83%)
45.797% C 26 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%)
51.158% C 27 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%)
0.083% F 30 s( 0.00%)p 1.00( 96.54%)d 0.04( 3.46%)
0.072% F 31 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%)
44. (2.00000) 99.7841% BD ( 1) C 26 F 30
0.049% C 24 s( 17.87%)p 4.54( 81.18%)d 0.05( 0.95%)
0.039% H 25 s( 99.99%)p 0.00( 0.01%)
25.789% C 26 s( 21.76%)p 3.57( 77.65%)d 0.03( 0.59%)
0.056% C 27 s( 3.43%)p27.90( 95.81%)d 0.22( 0.76%)
0.049% H 28 s( 99.76%)p 0.00( 0.24%)
73.997% F 30 s( 34.29%)p 1.91( 65.60%)d 0.00( 0.11%)
45. (2.00000) 99.0364% BD ( 1) C 27 H 28
0.019% C 24 s( 86.59%)p 0.13( 11.03%)d 0.03( 2.38%)
0.709% C 26 s( 3.99%)p23.69( 94.54%)d 0.37( 1.46%)
59.295% C 27 s( 28.43%)p 2.52( 71.51%)d 0.00( 0.07%)
39.773% H 28 s( 99.84%)p 0.00( 0.16%)
0.184% F 30 s( 37.82%)p 1.64( 61.87%)d 0.01( 0.31%)
46. (2.00000) 99.2235% BD ( 1) C 27 H 29
0.211% C 24 s( 37.43%)p 1.65( 61.89%)d 0.02( 0.68%)
0.011% H 25 s( 99.49%)p 0.01( 0.51%)
0.438% C 26 s( 0.35%)p99.99( 97.67%)d 5.71( 1.98%)
59.867% C 27 s( 28.85%)p 2.46( 71.08%)d 0.00( 0.06%)
0.018% H 28 s( 88.78%)p 0.13( 11.22%)
39.380% H 29 s( 99.84%)p 0.00( 0.16%)
0.064% F 30 s( 27.47%)p 2.62( 72.11%)d 0.02( 0.42%)
47. (2.00000) 99.6539% BD ( 1) C 34 N 35
0.016% H 17 s( 99.96%)p 0.00( 0.04%)
0.015% C 19 s( 26.15%)p 2.79( 72.88%)d 0.04( 0.98%)
0.148% C 20 s( 15.22%)p 5.50( 83.71%)d 0.07( 1.06%)
0.017% C 21 s( 12.74%)p 6.79( 86.49%)d 0.06( 0.77%)
41.387% C 34 s( 40.85%)p 1.45( 59.11%)d 0.00( 0.05%)
58.407% N 35 s( 51.09%)p 0.95( 48.53%)d 0.01( 0.38%)
48. (2.00000) 99.3487% BD ( 2) C 34 N 35
0.028% C 16 s( 57.19%)p 0.72( 41.41%)d 0.02( 1.40%)
0.029% H 17 s( 98.80%)p 0.01( 1.20%)
0.012% H 18 s( 99.28%)p 0.01( 0.72%)
0.110% C 19 s( 55.94%)p 0.76( 42.72%)d 0.02( 1.34%)
0.238% C 20 s( 0.13%)p99.99( 94.70%)d38.58( 5.17%)
0.159% C 21 s( 51.41%)p 0.93( 48.04%)d 0.01( 0.55%)
0.015% C 22 s( 41.75%)p 1.38( 57.76%)d 0.01( 0.50%)
0.024% Cl 32 s( 13.45%)p 3.43( 46.18%)d 3.00( 40.37%)
0.016% Cl 33 s( 23.47%)p 3.13( 73.48%)d 0.13( 3.05%)
44.945% C 34 s( 0.01%)p 1.00( 99.84%)d 0.00( 0.16%)
54.405% N 35 s( 0.10%)p99.99( 99.41%)d 4.87( 0.49%)
49. (2.00000) 98.6915% BD ( 3) C 34 N 35
0.011% C 13 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%)
0.088% C 15 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%)
0.565% C 19 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%)
0.570% C 20 s( 0.00%)p 1.00( 97.88%)d 0.02( 2.12%)
0.052% C 21 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%)
44.201% C 34 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%)
54.490% N 35 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%)
50. (2.00000) 99.6645% BD ( 1) C 38 N 39
0.022% H 10 s( 99.93%)p 0.00( 0.07%)
0.014% C 12 s( 22.85%)p 3.35( 76.49%)d 0.03( 0.66%)
0.142% C 13 s( 14.71%)p 5.73( 84.28%)d 0.07( 1.01%)
0.015% C 14 s( 13.78%)p 6.17( 85.02%)d 0.09( 1.20%)
41.274% C 38 s( 41.08%)p 1.43( 58.88%)d 0.00( 0.05%)
58.522% N 39 s( 51.21%)p 0.95( 48.41%)d 0.01( 0.38%)
51. (2.00000) 99.3880% BD ( 2) C 38 N 39
0.035% H 10 s( 98.43%)p 0.02( 1.57%)
0.036% C 11 s( 61.91%)p 0.60( 36.92%)d 0.02( 1.17%)
0.128% C 12 s( 53.25%)p 0.86( 45.79%)d 0.02( 0.96%)
0.190% C 13 s( 0.27%)p99.99( 93.37%)d23.63( 6.36%)
0.133% C 14 s( 56.86%)p 0.74( 42.19%)d 0.02( 0.94%)
0.013% C 15 s( 31.73%)p 2.13( 67.48%)d 0.03( 0.80%)
0.026% Cl 36 s( 16.17%)p 2.82( 45.67%)d 2.36( 38.16%)
0.012% F 37 s( 36.85%)p 1.71( 63.00%)d 0.00( 0.15%)
44.206% C 38 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.16%)
55.183% N 39 s( 0.03%)p99.99( 99.48%)d18.21( 0.49%)
0.011% C 40 s( 61.02%)p 0.62( 37.96%)d 0.02( 1.02%)
52. (2.00000) 98.4948% BD ( 3) C 38 N 39
0.117% C 12 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%)
0.732% C 13 s( 0.00%)p 1.00( 98.30%)d 0.02( 1.70%)
0.420% C 14 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
0.026% C 15 s( 0.00%)p 1.00( 96.89%)d 0.03( 3.11%)
0.094% C 16 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%)
0.016% C 19 s( 0.00%)p 1.00( 99.09%)d 0.01( 0.91%)
0.016% C 20 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%)
0.026% F 37 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%)
45.045% C 38 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%)
53.449% N 39 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%)
0.011% C 40 s( 0.00%)p 1.00( 97.63%)d 0.02( 2.37%)
0.010% N 41 s( 0.00%)p 1.00( 99.39%)d 0.01( 0.61%)
53. (2.00000) 99.6602% BD ( 1) C 40 N 41
0.012% H 9 s( 99.96%)p 0.00( 0.04%)
0.015% C 11 s( 24.73%)p 3.00( 74.27%)d 0.04( 1.00%)
0.149% C 12 s( 15.72%)p 5.29( 83.18%)d 0.07( 1.10%)
0.016% C 13 s( 12.82%)p 6.74( 86.39%)d 0.06( 0.80%)
41.410% C 40 s( 40.84%)p 1.45( 59.11%)d 0.00( 0.05%)
58.393% N 41 s( 50.82%)p 0.96( 48.81%)d 0.01( 0.37%)
54. (2.00000) 99.3407% BD ( 2) C 40 N 41
0.021% C 8 s( 57.39%)p 0.72( 41.22%)d 0.02( 1.39%)
0.018% H 9 s( 98.68%)p 0.01( 1.32%)
0.013% H 10 s( 99.28%)p 0.01( 0.72%)
0.128% C 11 s( 54.37%)p 0.82( 44.52%)d 0.02( 1.11%)
0.265% C 12 s( 0.04%)p99.99( 95.14%)d99.99( 4.81%)
0.144% C 13 s( 45.25%)p 1.20( 54.10%)d 0.01( 0.65%)
0.025% C 14 s( 13.25%)p 6.54( 86.61%)d 0.01( 0.13%)
0.019% C 38 s( 53.67%)p 0.85( 45.64%)d 0.01( 0.69%)
45.245% C 40 s( 0.03%)p99.99( 99.82%)d 5.83( 0.15%)
54.096% N 41 s( 0.03%)p99.99( 99.47%)d14.90( 0.49%)
55. (2.00000) 98.8519% BD ( 3) C 40 N 41
0.018% C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%)
0.058% C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
0.010% C 8 s( 0.00%)p 1.00( 96.55%)d 0.04( 3.45%)
0.371% C 11 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
0.465% C 12 s( 0.00%)p 1.00( 97.56%)d 0.03( 2.44%)
0.122% C 13 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%)
0.021% C 14 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%)
0.018% C 16 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%)
0.023% N 39 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.58%)
42.848% C 40 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%)
56.004% N 41 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%)
56. (2.00000) 99.9586% CR ( 1) C 1
99.960% C 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
0.022% C 2 s( 14.70%)p 5.64( 82.95%)d 0.16( 2.36%)
57. (2.00000) 99.9460% CR ( 1) C 2
0.019% C 1 s( 18.54%)p 4.28( 79.30%)d 0.12( 2.16%)
99.954% C 2 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%)
0.016% C 7 s( 25.89%)p 2.74( 70.92%)d 0.12( 3.20%)
58. (2.00000) 99.9883% CR ( 1) O 4
0.010% C 2 s( 13.10%)p 5.95( 77.96%)d 0.68( 8.94%)
99.989% O 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
59. (2.00000) 99.9485% CR ( 1) C 7
0.018% C 2 s( 23.69%)p 3.06( 72.42%)d 0.16( 3.89%)
99.950% C 7 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
0.018% C 8 s( 22.89%)p 3.25( 74.47%)d 0.12( 2.64%)
60. (2.00000) 99.9480% CR ( 1) C 8
0.018% C 7 s( 21.15%)p 3.60( 76.09%)d 0.13( 2.76%)
99.949% C 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
0.016% C 11 s( 29.01%)p 2.33( 67.58%)d 0.12( 3.42%)
61. (2.00000) 99.9519% CR ( 1) C 11
0.015% C 8 s( 28.60%)p 2.37( 67.91%)d 0.12( 3.49%)
99.953% C 11 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
0.015% C 12 s( 33.82%)p 1.86( 62.87%)d 0.10( 3.31%)
62. (2.00000) 99.9402% CR ( 1) C 12
0.018% C 11 s( 25.51%)p 2.81( 71.81%)d 0.11( 2.68%)
99.941% C 12 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
0.013% C 13 s( 41.75%)p 1.30( 54.30%)d 0.09( 3.95%)
0.015% C 40 s( 42.73%)p 1.28( 54.50%)d 0.06( 2.76%)
63. (2.00000) 99.9395% CR ( 1) C 13
0.014% C 12 s( 39.25%)p 1.45( 56.80%)d 0.10( 3.95%)
99.940% C 13 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
0.019% C 14 s( 24.33%)p 3.01( 73.26%)d 0.10( 2.42%)
0.016% C 38 s( 41.80%)p 1.33( 55.44%)d 0.07( 2.76%)
64. (2.00000) 99.9184% CR ( 1) C 14
0.021% C 13 s( 19.86%)p 3.94( 78.25%)d 0.10( 1.89%)
99.941% C 14 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%)
0.021% C 15 s( 18.90%)p 4.17( 78.76%)d 0.12( 2.33%)
65. (2.00000) 99.9350% CR ( 1) C 15
0.016% C 14 s( 27.99%)p 2.45( 68.50%)d 0.13( 3.51%)
99.944% C 15 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%)
0.022% C 16 s( 19.40%)p 4.07( 78.88%)d 0.09( 1.72%)
66. (2.00000) 99.9440% CR ( 1) C 16
0.023% C 15 s( 19.83%)p 3.94( 78.06%)d 0.11( 2.11%)
99.945% C 16 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
0.015% C 19 s( 31.98%)p 2.00( 64.03%)d 0.12( 3.99%)
67. (2.00000) 99.9505% CR ( 1) C 19
0.013% C 16 s( 34.04%)p 1.82( 61.82%)d 0.12( 4.15%)
99.951% C 19 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
0.017% C 20 s( 29.71%)p 2.27( 67.39%)d 0.10( 2.90%)
68. (2.00000) 99.9339% CR ( 1) C 20
0.019% C 19 s( 23.62%)p 3.13( 74.02%)d 0.10( 2.36%)
99.935% C 20 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
0.018% C 21 s( 32.62%)p 1.97( 64.17%)d 0.10( 3.21%)
0.016% C 34 s( 44.27%)p 1.20( 52.99%)d 0.06( 2.75%)
69. (2.00000) 99.9320% CR ( 1) C 21
0.013% C 20 s( 35.72%)p 1.68( 60.15%)d 0.12( 4.13%)
99.942% C 21 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%)
0.025% C 22 s( 18.82%)p 4.22( 79.49%)d 0.09( 1.69%)
70. (2.00000) 99.9274% CR ( 1) C 22
0.028% C 21 s( 17.39%)p 4.66( 81.13%)d 0.09( 1.48%)
99.936% C 22 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%)
0.016% C 23 s( 27.53%)p 2.50( 68.82%)d 0.13( 3.65%)
71. (2.00000) 99.9169% CR ( 1) C 23
0.019% C 22 s( 21.38%)p 3.54( 75.78%)d 0.13( 2.84%)
99.941% C 23 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%)
0.023% C 24 s( 16.81%)p 4.87( 81.79%)d 0.08( 1.40%)
72. (2.00000) 99.9440% CR ( 1) C 24
0.022% C 23 s( 16.14%)p 5.07( 81.82%)d 0.13( 2.05%)
99.945% C 24 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
0.017% C 26 s( 28.01%)p 2.43( 68.18%)d 0.14( 3.80%)
73. (2.00000) 99.9203% CR ( 1) C 26
0.016% C 24 s( 22.64%)p 3.28( 74.35%)d 0.13( 3.02%)
99.945% C 26 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%)
0.024% C 27 s( 17.46%)p 4.66( 81.30%)d 0.07( 1.24%)
74. (2.00000) 99.9542% CR ( 1) C 27
0.024% C 26 s( 14.38%)p 5.82( 83.76%)d 0.13( 1.86%)
99.956% C 27 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
75. (2.00000) 99.9950% CR ( 1) F 30
99.996% F 30 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
76. (2.00000) 99.9949% CR ( 1) F 31
99.995% F 31 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
77. (2.00000) 99.9999% CR ( 1)Cl 32
100.000% Cl 32 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
78. (2.00000) 99.9865% CR ( 2)Cl 32
99.987% Cl 32 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
79. (2.00000) 99.9991% CR ( 3)Cl 32
99.999% Cl 32 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
80. (2.00000) 99.9955% CR ( 4)Cl 32
99.996% Cl 32 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
81. (2.00000) 99.9996% CR ( 5)Cl 32
100.000% Cl 32 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
82. (2.00000) 99.9999% CR ( 1)Cl 33
100.000% Cl 33 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
83. (2.00000) 99.9858% CR ( 2)Cl 33
0.010% C 21 s( 27.07%)p 2.41( 65.25%)d 0.28( 7.68%)
99.987% Cl 33 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
84. (2.00000) 99.9992% CR ( 3)Cl 33
99.999% Cl 33 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
85. (2.00000) 99.9953% CR ( 4)Cl 33
99.996% Cl 33 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
86. (2.00000) 99.9996% CR ( 5)Cl 33
100.000% Cl 33 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
87. (2.00000) 99.9621% CR ( 1) C 34
0.016% C 20 s( 38.71%)p 1.47( 56.75%)d 0.12( 4.54%)
99.968% C 34 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%)
0.010% N 35 s( 4.77%)p17.66( 84.30%)d 2.29( 10.93%)
88. (2.00000) 99.9774% CR ( 1) N 35
0.020% C 34 s( 31.26%)p 2.10( 65.53%)d 0.10( 3.21%)
99.978% N 35 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
89. (2.00000) 99.9999% CR ( 1)Cl 36
100.000% Cl 36 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
90. (2.00000) 99.9848% CR ( 2)Cl 36
0.011% C 15 s( 26.34%)p 2.52( 66.30%)d 0.28( 7.36%)
99.986% Cl 36 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
91. (2.00000) 99.9991% CR ( 3)Cl 36
99.999% Cl 36 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
92. (2.00000) 99.9949% CR ( 4)Cl 36
99.995% Cl 36 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
93. (2.00000) 99.9996% CR ( 5)Cl 36
100.000% Cl 36 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
94. (2.00000) 99.9954% CR ( 1) F 37
99.996% F 37 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
95. (2.00000) 99.9621% CR ( 1) C 38
0.016% C 13 s( 39.74%)p 1.40( 55.76%)d 0.11( 4.50%)
99.968% C 38 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%)
0.010% N 39 s( 5.27%)p15.94( 83.93%)d 2.05( 10.80%)
96. (2.00000) 99.9772% CR ( 1) N 39
0.020% C 38 s( 30.54%)p 2.17( 66.27%)d 0.10( 3.19%)
99.978% N 39 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
97. (2.00000) 99.9631% CR ( 1) C 40
0.015% C 12 s( 40.79%)p 1.34( 54.72%)d 0.11( 4.49%)
99.969% C 40 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%)
0.010% N 41 s( 5.01%)p16.81( 84.19%)d 2.16( 10.81%)
98. (2.00000) 99.9779% CR ( 1) N 41
0.019% C 40 s( 32.40%)p 1.99( 64.34%)d 0.10( 3.26%)
99.979% N 41 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
99. (2.00000) 98.8149% LP ( 1) O 4
0.094% C 1 s( 16.18%)p 5.10( 82.50%)d 0.08( 1.33%)
0.882% C 2 s( 15.83%)p 5.30( 83.97%)d 0.01( 0.20%)
0.010% H 3 s( 99.31%)p 0.01( 0.69%)
98.815% O 4 s( 57.99%)p 0.72( 41.99%)d 0.00( 0.02%)
0.022% H 6 s( 99.79%)p 0.00( 0.21%)
0.097% C 7 s( 16.70%)p 4.91( 82.09%)d 0.07( 1.21%)
0.034% C 8 s( 11.69%)p 7.52( 87.88%)d 0.04( 0.43%)
0.031% H 9 s( 99.92%)p 0.00( 0.08%)
100. (2.00000) 95.5083% LP ( 2) O 4
0.757% C 1 s( 61.35%)p 0.62( 38.10%)d 0.01( 0.55%)
2.175% C 2 s( 0.54%)p99.99( 91.59%)d14.54( 7.87%)
0.085% H 3 s( 99.69%)p 0.00( 0.31%)
95.509% O 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%)
0.115% H 5 s( 99.80%)p 0.00( 0.20%)
0.019% H 6 s( 97.80%)p 0.02( 2.20%)
1.081% C 7 s( 52.60%)p 0.89( 46.97%)d 0.01( 0.43%)
0.108% C 8 s( 34.52%)p 1.89( 65.13%)d 0.01( 0.35%)
0.126% H 9 s( 99.48%)p 0.01( 0.52%)
0.015% C 11 s( 14.39%)p 5.79( 83.39%)d 0.15( 2.21%)
101. (2.00000) 84.9814% LP ( 3) O 4
4.913% C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
9.823% C 2 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%)
84.981% O 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%)
0.149% C 7 s( 0.00%)p 1.00( 98.98%)d 0.01( 1.02%)
0.027% C 8 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%)
0.031% C 11 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%)
0.017% C 13 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%)
0.012% C 14 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%)
102. (2.00000) 99.4412% LP ( 1) F 30
0.020% C 23 s( 23.66%)p 3.21( 75.99%)d 0.01( 0.35%)
0.038% C 24 s( 21.19%)p 3.67( 77.75%)d 0.05( 1.07%)
0.419% C 26 s( 17.69%)p 4.51( 79.81%)d 0.14( 2.50%)
0.062% C 27 s( 17.48%)p 4.68( 81.79%)d 0.04( 0.72%)
0.010% H 29 s( 99.77%)p 0.00( 0.23%)
99.441% F 30 s( 65.62%)p 0.52( 34.36%)d 0.00( 0.01%)
103. (2.00000) 98.8334% LP ( 2) F 30
0.021% C 23 s( 0.65%)p99.99( 99.29%)d 0.09( 0.06%)
0.278% C 24 s( 41.45%)p 1.39( 57.74%)d 0.02( 0.81%)
0.031% H 25 s( 99.12%)p 0.01( 0.88%)
0.571% C 26 s( 0.24%)p99.99( 87.64%)d51.40( 12.12%)
0.214% C 27 s( 55.96%)p 0.77( 43.27%)d 0.01( 0.77%)
0.041% H 28 s( 99.63%)p 0.00( 0.37%)
98.833% F 30 s( 0.08%)p99.99( 99.88%)d 0.44( 0.04%)
104. (2.00000) 97.2810% LP ( 3) F 30
0.014% C 23 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%)
0.014% C 24 s( 0.00%)p 1.00( 95.26%)d 0.05( 4.74%)
1.515% C 26 s( 0.00%)p 1.00( 93.87%)d 0.07( 6.13%)
1.171% C 27 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%)
97.281% F 30 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
105. (2.00000) 99.4628% LP ( 1) F 31
0.037% C 22 s( 27.44%)p 2.59( 71.18%)d 0.05( 1.38%)
0.402% C 23 s( 17.36%)p 4.61( 79.96%)d 0.15( 2.68%)
0.060% C 24 s( 24.34%)p 3.08( 74.84%)d 0.03( 0.82%)
0.017% C 26 s( 31.72%)p 2.14( 67.85%)d 0.01( 0.43%)
99.463% F 31 s( 65.68%)p 0.52( 34.31%)d 0.00( 0.01%)
106. (2.00000) 98.7192% LP ( 2) F 31
0.019% C 21 s( 34.08%)p 1.91( 65.13%)d 0.02( 0.79%)
0.324% C 22 s( 46.38%)p 1.14( 52.90%)d 0.02( 0.71%)
0.600% C 23 s( 0.35%)p99.99( 87.39%)d35.04( 12.26%)
0.208% C 24 s( 48.10%)p 1.06( 50.94%)d 0.02( 0.96%)
0.036% H 25 s( 99.35%)p 0.01( 0.65%)
0.030% C 26 s( 0.87%)p99.99( 99.08%)d 0.05( 0.04%)
98.719% F 31 s( 0.43%)p99.99( 99.53%)d 0.09( 0.04%)
0.039% Cl 32 s( 23.07%)p 3.30( 76.11%)d 0.04( 0.82%)
0.011% Cl 33 s( 1.70%)p10.25( 17.38%)d47.74( 80.93%)
107. (2.00000) 97.1090% LP ( 3) F 31
1.628% C 23 s( 0.00%)p 1.00( 94.15%)d 0.06( 5.85%)
1.147% C 24 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%)
0.053% C 26 s( 0.00%)p 1.00( 98.67%)d 0.01( 1.33%)
0.039% C 27 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
97.109% F 31 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%)
108. (2.00000) 99.5105% LP ( 1)Cl 32
0.062% C 21 s( 34.86%)p 1.84( 64.13%)d 0.03( 1.01%)
0.189% C 22 s( 25.55%)p 2.73( 69.81%)d 0.18( 4.64%)
0.033% C 23 s( 15.27%)p 5.52( 84.20%)d 0.04( 0.54%)
0.036% C 24 s( 8.36%)p10.94( 91.54%)d 0.01( 0.10%)
0.042% H 25 s( 99.76%)p 0.00( 0.24%)
99.511% Cl 32 s( 79.53%)p 0.26( 20.41%)d 0.00( 0.05%)
0.015% Cl 33 s( 17.74%)p 4.37( 77.58%)d 0.26( 4.67%)
0.063% C 34 s( 15.86%)p 5.29( 83.86%)d 0.02( 0.28%)
0.031% N 35 s( 6.33%)p14.40( 91.10%)d 0.41( 2.57%)
109. (2.00000) 97.7626% LP ( 2)Cl 32
0.041% C 20 s( 38.76%)p 1.56( 60.34%)d 0.02( 0.90%)
0.265% C 21 s( 51.22%)p 0.94( 47.99%)d 0.02( 0.79%)
0.584% C 22 s( 0.45%)p99.99( 93.69%)d12.88( 5.86%)
0.449% C 23 s( 61.29%)p 0.62( 38.02%)d 0.01( 0.70%)
0.109% C 24 s( 49.55%)p 0.99( 48.84%)d 0.03( 1.60%)
0.089% H 25 s( 98.26%)p 0.02( 1.74%)
0.052% C 26 s( 51.57%)p 0.93( 47.88%)d 0.01( 0.55%)
0.051% F 31 s( 33.74%)p 1.96( 66.11%)d 0.00( 0.15%)
97.763% Cl 32 s( 0.12%)p99.99( 99.85%)d 0.29( 0.03%)
0.062% Cl 33 s( 21.18%)p 3.71( 78.67%)d 0.01( 0.15%)
0.287% C 34 s( 7.96%)p11.41( 90.88%)d 0.14( 1.15%)
0.226% N 35 s( 2.83%)p33.96( 96.04%)d 0.40( 1.13%)
110. (2.00000) 97.2624% LP ( 3)Cl 32
0.016% C 15 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%)
0.131% C 19 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%)
0.011% C 20 s( 0.00%)p 1.00( 94.18%)d 0.06( 5.82%)
1.048% C 21 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%)
1.256% C 22 s( 0.00%)p 1.00( 95.97%)d 0.04( 4.03%)
0.119% C 23 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%)
0.010% C 24 s( 0.00%)p 1.00( 97.82%)d 0.02( 2.18%)
97.262% Cl 32 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
0.072% Cl 33 s( 0.00%)p 1.00( 95.35%)d 0.05( 4.65%)
0.039% C 34 s( 0.00%)p 1.00( 99.02%)d 0.01( 0.98%)
0.014% N 35 s( 0.00%)p 1.00( 99.19%)d 0.01( 0.81%)
111. (2.00000) 99.5721% LP ( 1)Cl 33
0.026% H 18 s( 99.83%)p 0.00( 0.17%)
0.026% C 19 s( 2.24%)p43.51( 97.53%)d 0.10( 0.23%)
0.059% C 20 s( 23.17%)p 3.28( 76.09%)d 0.03( 0.73%)
0.218% C 21 s( 26.30%)p 2.64( 69.56%)d 0.16( 4.14%)
0.033% C 22 s( 17.52%)p 4.62( 81.04%)d 0.08( 1.44%)
0.032% C 23 s( 24.39%)p 3.09( 75.43%)d 0.01( 0.17%)
99.572% Cl 33 s( 78.10%)p 0.28( 21.84%)d 0.00( 0.05%)
0.011% C 34 s( 69.77%)p 0.41( 28.51%)d 0.02( 1.71%)
112. (2.00000) 98.2474% LP ( 2)Cl 33
0.040% C 16 s( 35.81%)p 1.78( 63.66%)d 0.01( 0.54%)
0.172% H 18 s( 99.22%)p 0.01( 0.78%)
0.147% C 19 s( 53.40%)p 0.85( 45.64%)d 0.02( 0.96%)
0.283% C 20 s( 55.02%)p 0.80( 44.24%)d 0.01( 0.74%)
0.571% C 21 s( 0.01%)p99.99( 94.16%)d99.99( 5.82%)
0.288% C 22 s( 50.64%)p 0.96( 48.41%)d 0.02( 0.95%)
0.063% C 23 s( 0.19%)p99.99( 99.29%)d 2.62( 0.51%)
0.020% F 31 s( 34.40%)p 1.83( 62.97%)d 0.08( 2.63%)
0.089% Cl 32 s( 21.52%)p 3.64( 78.29%)d 0.01( 0.19%)
98.248% Cl 33 s( 1.37%)p72.19( 98.61%)d 0.02( 0.03%)
0.045% C 34 s( 53.92%)p 0.85( 45.77%)d 0.01( 0.31%)
113. (2.00000) 96.6993% LP ( 3)Cl 33
0.014% C 19 s( 0.00%)p 1.00( 97.94%)d 0.02( 2.06%)
0.145% C 20 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%)
1.772% C 21 s( 0.00%)p 1.00( 97.12%)d 0.03( 2.88%)
1.188% C 22 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%)
0.067% C 23 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%)
0.038% C 24 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%)
0.012% C 27 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
96.699% Cl 33 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%)
0.021% C 34 s( 0.00%)p 1.00( 98.64%)d 0.01( 1.36%)
0.024% N 35 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%)
114. (2.00000) 98.6924% LP ( 1) N 35
0.020% H 17 s( 99.93%)p 0.00( 0.07%)
0.217% C 20 s( 30.99%)p 2.23( 69.00%)d 0.00( 0.01%)
1.050% C 34 s( 23.48%)p 3.26( 76.48%)d 0.00( 0.05%)
98.693% N 35 s( 48.79%)p 1.05( 51.15%)d 0.00( 0.06%)
115. (2.00000) 99.4823% LP ( 1)Cl 36
0.050% C 14 s( 40.36%)p 1.46( 58.83%)d 0.02( 0.81%)
0.234% C 15 s( 24.48%)p 2.91( 71.13%)d 0.18( 4.39%)
0.047% C 16 s( 14.72%)p 5.78( 85.02%)d 0.02( 0.26%)
0.036% H 18 s( 99.95%)p 0.00( 0.05%)
0.033% C 19 s( 2.74%)p35.46( 97.17%)d 0.03( 0.09%)
99.482% Cl 36 s( 78.79%)p 0.27( 21.15%)d 0.00( 0.06%)
0.066% C 38 s( 17.08%)p 4.83( 82.58%)d 0.02( 0.33%)
0.028% N 39 s( 8.66%)p10.19( 88.26%)d 0.36( 3.08%)
116. (2.00000) 97.8516% LP ( 2)Cl 36
0.034% C 13 s( 31.09%)p 2.19( 68.05%)d 0.03( 0.86%)
0.376% C 14 s( 53.45%)p 0.86( 45.98%)d 0.01( 0.58%)
0.626% C 15 s( 0.01%)p 1.00( 94.50%)d 0.06( 5.50%)
0.263% C 16 s( 60.31%)p 0.65( 39.01%)d 0.01( 0.67%)
0.035% H 17 s( 99.69%)p 0.00( 0.31%)
0.144% H 18 s( 98.99%)p 0.01( 1.01%)
0.117% C 19 s( 53.03%)p 0.87( 46.02%)d 0.02( 0.94%)
0.031% C 20 s( 42.83%)p 1.32( 56.64%)d 0.01( 0.53%)
97.852% Cl 36 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%)
0.033% F 37 s( 36.98%)p 1.70( 62.85%)d 0.00( 0.17%)
0.260% C 38 s( 8.73%)p10.32( 90.09%)d 0.13( 1.18%)
0.199% N 39 s( 3.33%)p28.63( 95.36%)d 0.39( 1.31%)
117. (2.00000) 96.3639% LP ( 3)Cl 36
0.079% C 13 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%)
0.139% C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%)
1.899% C 15 s( 0.00%)p 1.00( 97.08%)d 0.03( 2.92%)
1.300% C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
0.119% C 19 s( 0.00%)p 1.00( 99.17%)d 0.01( 0.83%)
0.039% C 20 s( 0.00%)p 1.00( 99.32%)d 0.01( 0.68%)
0.017% C 22 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%)
96.364% Cl 36 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%)
0.011% C 38 s( 0.00%)p 1.00( 95.69%)d 0.05( 4.31%)
118. (2.00000) 99.4254% LP ( 1) F 37
0.056% C 13 s( 25.69%)p 2.84( 73.01%)d 0.05( 1.30%)
0.364% C 14 s( 19.26%)p 4.04( 77.73%)d 0.16( 3.02%)
0.039% C 15 s( 12.19%)p 7.12( 86.78%)d 0.08( 1.03%)
0.022% C 16 s( 7.16%)p12.93( 92.59%)d 0.04( 0.25%)
0.017% H 17 s( 99.91%)p 0.00( 0.09%)
99.425% F 37 s( 66.35%)p 0.51( 33.63%)d 0.00( 0.01%)
0.034% C 40 s( 13.95%)p 6.14( 85.69%)d 0.03( 0.37%)
0.017% N 41 s( 4.80%)p19.55( 93.74%)d 0.30( 1.46%)
119. (2.00000) 98.5077% LP ( 2) F 37
0.027% C 12 s( 29.46%)p 2.38( 70.22%)d 0.01( 0.33%)
0.216% C 13 s( 49.88%)p 0.99( 49.31%)d 0.02( 0.81%)
0.571% C 14 s( 0.04%)p99.99( 87.58%)d99.99( 12.38%)
0.326% C 15 s( 54.39%)p 0.82( 44.72%)d 0.02( 0.89%)
0.042% C 16 s( 45.52%)p 1.16( 52.98%)d 0.03( 1.50%)
0.015% H 17 s( 90.31%)p 0.11( 9.69%)
0.013% C 19 s( 42.57%)p 1.33( 56.80%)d 0.01( 0.63%)
0.059% Cl 36 s( 22.70%)p 3.38( 76.72%)d 0.03( 0.58%)
98.508% F 37 s( 0.26%)p99.99( 99.70%)d 0.14( 0.04%)
0.036% C 38 s( 65.65%)p 0.52( 34.07%)d 0.00( 0.27%)
0.094% C 40 s( 6.00%)p15.34( 92.07%)d 0.32( 1.93%)
0.076% N 41 s( 3.67%)p26.02( 95.49%)d 0.23( 0.84%)
120. (2.00000) 97.4498% LP ( 3) F 37
0.106% C 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%)
0.030% C 12 s( 0.00%)p 1.00( 98.68%)d 0.01( 1.32%)
0.828% C 13 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%)
1.315% C 14 s( 0.00%)p 1.00( 93.05%)d 0.07( 6.95%)
0.051% C 15 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%)
0.032% C 16 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%)
97.450% F 37 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%)
0.070% C 38 s( 0.00%)p 1.00( 98.69%)d 0.01( 1.31%)
0.050% N 39 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%)
0.025% C 40 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%)
0.011% N 41 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%)
121. (2.00000) 98.6856% LP ( 1) N 39
0.027% H 10 s( 99.96%)p 0.00( 0.04%)
0.218% C 13 s( 30.38%)p 2.29( 69.62%)d 0.00( 0.01%)
1.045% C 38 s( 23.04%)p 3.34( 76.91%)d 0.00( 0.05%)
98.686% N 39 s( 48.74%)p 1.05( 51.20%)d 0.00( 0.06%)
122. (2.00000) 98.7461% LP ( 1) N 41
0.012% H 9 s( 99.95%)p 0.00( 0.05%)
0.212% C 12 s( 30.95%)p 2.23( 69.05%)d 0.00( 0.00%)
1.017% C 40 s( 24.97%)p 3.00( 74.99%)d 0.00( 0.05%)
98.747% N 41 s( 49.13%)p 1.03( 50.81%)d 0.00( 0.05%)
========================================================================
Natural Chemical Shielding Analysis
========================================================================
Contributions to Isotropic shielding for atom 1 ( 104.6063 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
1 -55.4115 -76.9668 21.5553 -64.6234 9.2119
2 2.6475 -14.9805 17.6280 -15.3371 17.9847
3 -5.1514 -21.6778 16.5264 -13.9566 8.8052
4 -35.7189 -27.1454 -8.5735 -46.3079 10.5890
5 -7.4568 -2.9338 -4.5231 -7.8281 0.3712
6 -8.1764 -5.3680 -2.8084 -8.3361 0.1597
7 0.2042 3.1604 -2.9562 -0.8072 1.0113
56 202.8088 0.0020 202.8068 -0.0321 202.8410
57 1.2645 0.3473 0.9173 1.3587 -0.0942
99 3.9562 -0.0967 4.0529 3.2570 0.6992
100 1.5025 -2.3505 3.8529 0.9764 0.5260
101 2.7075 5.0887 -2.3813 1.3212 1.3863
Sum 103.1762 -142.9209 246.0972 -150.3151 253.4913
Contributions to Isotropic shielding for atom 2 ( 28.9883 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
1 -61.1058 -45.7207 -15.3851 -66.9165 5.8106
2 -3.6125 -15.0196 11.4072 -16.2025 12.5900
3 -2.7430 -2.4381 -0.3048 -3.6886 0.9456
4 0.0139 -1.6285 1.6424 -1.2223 1.2363
5 -60.6137 -60.1925 -0.4212 -64.7752 4.1615
6 -20.4101 -49.1185 28.7084 -20.6296 0.2195
7 -2.6489 -3.5664 0.9175 -3.3016 0.6527
8 -7.6147 -5.7864 -1.8283 -8.5375 0.9228
9 -0.2455 0.7909 -1.0364 -1.9087 1.6632
10 -0.3996 1.4044 -1.8039 -1.4810 1.0814
56 -1.0169 -0.4199 -0.5970 -0.9208 -0.0961
57 202.9596 0.0195 202.9400 0.0604 202.8991
99 -17.2157 -19.7690 2.5533 -20.4460 3.2303
100 0.4505 0.9469 -0.4964 -1.5783 2.0288
101 2.0386 1.0694 0.9692 -2.5664 4.6050
Sum 27.8363 -199.4285 227.2648 -214.1145 241.9508
Contributions to Isotropic shielding for atom 3 ( 24.7498 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
1 2.3018 -3.3041 5.6059 1.5642 0.7376
2 2.4692 -1.3901 3.8594 -0.0417 2.5109
3 -0.6415 -5.3811 4.7396 -1.3888 0.7473
5 0.5126 -1.1103 1.6229 0.4261 0.0865
6 -5.4404 0.5748 -6.0153 -7.1363 1.6959
7 27.1139 3.4411 23.6728 2.2746 24.8393
8 1.3035 -5.4099 6.7135 1.1382 0.1654
9 2.6589 -1.8295 4.4884 -0.9516 3.6105
11 -2.0951 0.8656 -2.9608 -3.2106 1.1155
12 0.0996 3.2046 -3.1050 -0.8522 0.9518
19 -0.1216 0.5333 -0.6549 -1.0090 0.8874
50 -0.2927 0.4112 -0.7039 -1.2014 0.9087
100 -1.2649 -0.9267 -0.3382 -1.4499 0.1850
101 -1.5821 -1.3956 -0.1864 -1.3989 -0.1832
Sum 25.0213 -11.7167 36.7380 -13.2372 38.2585
Contributions to Isotropic shielding for atom 4 ( 122.7985 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
1 -19.2704 -13.2753 -5.9951 -19.0894 -0.1810
2 0.0233 2.1991 -2.1758 -1.9715 1.9948
3 -11.9023 -13.6660 1.7636 -12.3347 0.4323
4 -3.7424 -5.3205 1.5780 -4.8364 1.0940
5 -68.4045 -89.0784 20.6740 -86.8147 18.4103
6 19.4563 16.1312 3.3251 20.5066 -1.0503
7 3.2601 3.8337 -0.5735 3.0818 0.1783
8 0.4050 3.2951 -2.8902 -0.8114 1.2163
9 -0.1477 1.1965 -1.3441 -1.5661 1.4184
10 0.0442 3.0712 -3.0270 -1.0209 1.0651
53 -0.3251 0.4189 -0.7440 -1.1168 0.7917
58 275.2255 -0.0094 275.2349 -0.0083 275.2337
99 26.0980 -11.5994 37.6973 -8.1078 34.2057
100 -74.4186 -124.2629 49.8444 -115.0125 40.5939
101 -25.3559 -58.8697 33.5138 -58.0398 32.6840
Sum 120.9455 -285.9358 406.8813 -287.1418 408.0873
Contributions to Isotropic shielding for atom 5 ( 29.1025 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
1 2.8674 -6.3771 9.2445 2.6443 0.2231
2 4.4821 -3.3000 7.7821 -0.4656 4.9477
3 26.1554 0.5062 25.6492 0.2685 25.8869
4 -0.2107 1.6436 -1.8543 -1.9805 1.7698
5 -1.4966 0.2403 -1.7369 -1.4172 -0.0794
6 -3.6068 0.1425 -3.7494 -4.5530 0.9461
7 0.1888 4.6138 -4.4250 -0.7700 0.9588
99 1.1500 -0.2850 1.4350 0.6902 0.4599
101 -0.5396 1.2224 -1.7620 -0.8212 0.2816
Sum 28.9901 -1.5933 30.5834 -6.4045 35.3946
Contributions to Isotropic shielding for atom 6 ( 28.4806 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
1 -5.4770 -4.0991 -1.3779 -6.8945 1.4174
2 0.7691 0.9890 -0.2199 -3.4638 4.2329
3 0.6331 1.9672 -1.3341 -0.7208 1.3539
4 26.7074 0.9617 25.7457 1.3947 25.3127
5 -3.3782 3.0217 -6.3999 -4.5698 1.1917
6 -1.7535 -1.1621 -0.5914 -1.6121 -0.1415
7 0.1418 1.4862 -1.3444 -0.5065 0.6483
56 2.2261 0.6579 1.5683 2.2990 -0.0728
99 2.9863 0.0351 2.9512 2.8995 0.0868
100 2.2483 0.2445 2.0039 2.5731 -0.3248
101 2.6296 3.5035 -0.8739 1.7987 0.8309
Sum 27.7331 7.6056 20.1275 -6.8024 34.5355
Contributions to Isotropic shielding for atom 7 ( 7.6107 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
1 1.7790 -2.6494 4.4284 1.1009 0.6781
2 -0.3712 -6.4667 6.0955 -3.8759 3.5047
3 -1.7509 -5.0753 3.3243 -2.5762 0.8253
4 -1.0005 -1.1187 0.1182 -1.3774 0.3768
5 3.3005 -1.6874 4.9879 2.6221 0.6784
6 -57.3918 -54.9622 -2.4296 -70.8695 13.4777
7 -40.3604 -58.8027 18.4423 -49.5244 9.1639
8 -71.2573 -87.8674 16.6101 -79.1743 7.9170
9 -3.5974 -14.3906 10.7932 -15.7095 12.1121
10 -2.5438 -3.6625 1.1187 -3.4849 0.9412
11 -4.3384 -2.2543 -2.0841 -4.9931 0.6547
12 0.3820 2.6312 -2.2492 -0.7659 1.1479
16 -0.2280 0.9743 -1.2023 -1.0552 0.8272
50 -0.2353 0.3248 -0.5601 -1.0353 0.8000
57 -1.4796 -0.4960 -0.9836 -1.3600 -0.1196
59 203.0450 -0.0276 203.0726 -0.0340 203.0789
99 -2.3205 -0.5400 -1.7805 -3.0702 0.7497
100 -12.5304 -10.9889 -1.5415 -13.7163 1.1859
101 -2.8823 -4.4820 1.5997 -3.2539 0.3716
Sum 6.2187 -251.5413 257.7600 -252.1529 258.3716
Contributions to Isotropic shielding for atom 8 ( 82.8151 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
1 1.4878 0.2192 1.2686 1.3268 0.1609
2 1.9999 0.4183 1.5817 1.2464 0.7536
3 -0.3943 -1.8721 1.4778 -0.9990 0.6047
5 2.3596 -2.9930 5.3526 1.0923 1.2673
6 4.7775 1.7639 3.0135 3.2446 1.5329
7 -2.9147 -4.3909 1.4762 -4.0763 1.1616
8 -48.3806 -47.6479 -0.7327 -55.9651 7.5845
9 3.8552 -14.4591 18.3143 -14.3873 18.2425
10 -32.7953 -44.4252 11.6299 -44.0112 11.2159
11 -36.6974 -52.2357 15.5383 -41.4879 4.7905
12 -2.9412 -2.6372 -0.3040 -4.1649 1.2238
13 -4.9636 -4.1828 -0.7809 -5.4698 0.5062
14 -0.0936 0.4301 -0.5238 -1.7026 1.6089
16 -0.5531 2.3124 -2.8656 -1.9129 1.3598
19 -0.1409 0.8420 -0.9829 -1.0732 0.9323
50 -0.2590 0.3560 -0.6150 -1.0248 0.7658
53 -0.7281 0.6386 -1.3667 -1.6186 0.8905
54 -0.5661 1.0049 -1.5710 -1.0236 0.4575
55 -0.1323 0.8646 -0.9969 -1.0362 0.9038
59 -1.2406 -0.7427 -0.4979 -1.1522 -0.0884
60 202.9486 0.0130 202.9356 0.0195 202.9292
99 -1.4873 -0.1553 -1.3320 -1.4874 0.0001
100 -1.1309 -0.4352 -0.6957 -0.6841 -0.4468
101 -1.2861 -3.1430 1.8569 -1.9102 0.6241
Sum 80.7233 -170.4571 251.1804 -178.2578 258.9811
Contributions to Isotropic shielding for atom 9 ( 24.2351 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
2 1.7784 0.9037 0.8747 1.4603 0.3181
3 0.0713 -0.9362 1.0075 -0.3570 0.4284
5 3.3303 -3.3666 6.6969 1.8018 1.5286
6 2.7721 0.2398 2.5323 1.4697 1.3024
7 -0.5917 -1.4271 0.8354 -0.9557 0.3640
8 -4.6291 1.2233 -5.8525 -5.1684 0.5393
9 2.9489 1.4649 1.4840 -1.1229 4.0718
10 25.4722 3.2520 22.2202 2.1715 23.3007
11 1.6057 -3.7622 5.3679 1.8300 -0.2243
13 -1.7355 0.0937 -1.8292 -2.7250 0.9895
14 0.2677 1.0456 -0.7779 -1.1498 1.4175
16 -0.6749 2.3327 -3.0076 -2.1660 1.4911
53 -1.0064 1.5908 -2.5971 -2.4174 1.4111
54 -0.5442 1.8424 -2.3866 -1.0337 0.4895
55 0.0782 1.8784 -1.8002 -1.4599 1.5382
99 -2.8400 -0.6095 -2.2304 -2.4646 -0.3754
100 -3.2048 -0.1645 -3.0403 -1.9761 -1.2287
101 -0.8623 -3.4781 2.6158 -1.7812 0.9188
122 0.7609 -0.5901 1.3509 0.7358 0.0251
Sum 22.9967 1.5328 21.4639 -15.3088 38.3055
Contributions to Isotropic shielding for atom 10 ( 23.8358 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
1 0.6505 -0.4473 1.0979 0.1848 0.4657
3 -0.1092 -1.2526 1.1434 -0.5542 0.4450
5 0.6898 -0.7901 1.4798 0.1871 0.5026
7 -0.6400 -4.1021 3.4621 -1.2884 0.6484
8 1.5740 -2.0403 3.6143 0.6156 0.9584
9 0.8860 -1.2997 2.1857 -1.6059 2.4919
10 -0.3394 -1.0462 0.7069 -0.8576 0.5182
11 -4.8468 -0.1934 -4.6535 -5.9252 1.0783
12 26.4926 2.0041 24.4886 2.4742 24.0184
13 0.3883 -4.3268 4.7151 0.3400 0.0483
14 2.5911 -0.9984 3.5895 -0.3218 2.9129
15 -1.1066 0.4257 -1.5323 -2.1668 1.0602
19 -0.4904 2.1498 -2.6402 -2.2002 1.7099
24 -0.1494 0.1053 -0.2546 -1.1142 0.9648
50 -0.8454 1.5546 -2.4000 -2.4538 1.6084
51 -0.6500 1.4471 -2.0972 -1.0119 0.3619
52 0.3772 1.8922 -1.5150 -1.4906 1.8678
121 0.7082 -0.7402 1.4483 0.7938 -0.0856
Sum 25.1805 -7.6583 32.8388 -16.3951 41.5756
Contributions to Isotropic shielding for atom 11 ( 24.4539 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
2 1.0357 0.1319 0.9038 0.3799 0.6558
3 -0.0656 -1.1237 1.0581 -0.5466 0.4809
5 1.0589 -1.1721 2.2310 0.2586 0.8003
7 -3.0530 -5.6031 2.5502 -3.8397 0.7867
8 1.7172 -1.5080 3.2252 0.8219 0.8953
9 -2.9398 -9.6241 6.6843 -7.8401 4.9003
10 -1.4555 -3.0741 1.6186 -3.0112 1.5557
11 -52.6719 -53.6954 1.0234 -63.2370 10.5651
12 -57.0536 -60.3112 3.2576 -68.6851 11.6314
13 -46.4890 -60.5526 14.0636 -52.8965 6.4075
14 -5.6394 -15.7905 10.1510 -16.4763 10.8369
15 -3.7785 -2.8472 -0.9313 -4.1978 0.4193
16 -6.2236 -3.7402 -2.4833 -7.0288 0.8052
19 -0.0327 2.2796 -2.3123 -1.5244 1.4917
21 -0.4234 0.2588 -0.6823 -1.1919 0.7685
24 -0.1879 0.0763 -0.2642 -1.0601 0.8722
50 -0.5845 0.6137 -1.1982 -1.6136 1.0291
51 -0.7552 0.5879 -1.3431 -1.2413 0.4860
52 0.0372 0.8903 -0.8530 -1.0567 1.0940
53 -0.7035 -0.2031 -0.5004 -1.2313 0.5278
54 -1.0217 -0.3415 -0.6802 -1.1965 0.1748
60 -1.1022 -0.5950 -0.5073 -0.9885 -0.1137
61 203.0510 0.0038 203.0472 0.0170 203.0339
101 -0.6130 -1.2696 0.6566 -0.8814 0.2684
Sum 22.1057 -216.6094 238.7150 -238.2675 260.3732
Contributions to Isotropic shielding for atom 12 ( 113.6554 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
5 0.7677 -0.7828 1.5504 0.0043 0.7634
7 -0.1978 -1.5344 1.3366 -0.8329 0.6351
9 1.3177 -0.8842 2.2019 0.0417 1.2759
10 -1.3870 -3.5576 2.1706 -2.2547 0.8677
11 -0.3463 -2.5642 2.2179 -1.4932 1.1469
12 -5.0055 -4.1981 -0.8074 -5.9015 0.8960
13 -43.8875 -42.1902 -1.6973 -53.3490 9.4616
14 5.4697 -14.4216 19.8913 -14.2111 19.6808
15 -16.6808 -28.4716 11.7908 -21.8381 5.1573
16 -20.0377 -22.4046 2.3670 -27.1374 7.0997
17 -3.0903 -3.6023 0.5120 -3.7557 0.6654
18 -0.6986 -1.0850 0.3863 -2.2162 1.5176
19 -3.2028 -1.3692 -1.8336 -3.7930 0.5902
21 -0.9051 0.6193 -1.5244 -2.1328 1.2277
24 -0.3744 0.0330 -0.4075 -1.2353 0.8608
50 -0.5084 -0.1129 -0.3955 -1.1190 0.6106
53 -1.6695 -2.3818 0.7124 -2.5699 0.9004
62 202.8786 0.0396 202.8391 0.0675 202.8111
118 0.8765 0.0248 0.8517 1.0045 -0.1280
122 -0.5583 -1.7340 1.1758 -1.7859 1.2276
Sum 112.7602 -130.5779 243.3381 -144.5077 257.2679
Contributions to Isotropic shielding for atom 13 ( 80.5042 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
9 -0.1985 -1.0392 0.8407 -0.7684 0.5699
10 -0.1595 -1.1349 0.9753 -0.7114 0.5519
12 -2.1268 -4.0767 1.9499 -3.2444 1.1176
13 0.5765 -1.0096 1.5861 -0.2753 0.8518
14 -2.9300 -7.2832 4.3532 -6.1943 3.2644
15 -40.2454 -47.1897 6.9443 -51.3396 11.0942
16 1.6130 -0.0514 1.6644 0.9086 0.7045
17 -40.5237 -59.2121 18.6883 -49.5794 9.0557
18 -0.2781 -15.3438 15.0657 -15.3032 15.0252
19 -30.9925 -37.2075 6.2149 -36.6428 5.6503
20 -3.4677 -3.1431 -0.3246 -3.6594 0.1917
21 -3.0768 -1.3837 -1.6931 -3.3246 0.2478
24 -0.9914 0.0025 -0.9940 -2.3083 1.3168
50 -0.8019 -1.6103 0.8085 -1.6938 0.8919
52 0.2692 -0.7805 1.0498 -0.8204 1.0896
54 -1.9647 -2.2369 0.2722 -2.0955 0.1309
63 202.9162 0.0039 202.9123 0.0059 202.9103
115 0.6463 0.0504 0.5959 1.0158 -0.3696
118 1.2990 -0.1577 1.4567 0.7894 0.5097
121 -0.2881 -1.6721 1.3841 -1.4514 1.1634
Sum 79.2752 -184.4756 263.7508 -176.6927 255.9679
Contributions to Isotropic shielding for atom 14 ( 50.0583 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
12 -0.3068 -1.1356 0.8288 -0.8321 0.5253
14 0.1226 -1.6139 1.7365 -1.1793 1.3019
15 -0.6869 -2.2536 1.5667 -1.8290 1.1421
16 0.4319 -2.0095 2.4414 -0.7659 1.1978
17 -58.5927 -60.7178 2.1251 -65.1078 6.5151
18 -15.6064 -32.2653 16.6589 -32.4125 16.8061
19 1.0283 -0.5499 1.5782 0.4182 0.6101
20 -42.3542 -52.9233 10.5691 -47.0363 4.6821
21 -25.7820 -23.0173 -2.7648 -24.7888 -0.9932
22 -2.1848 -2.8058 0.6210 -3.4215 1.2367
23 -0.7519 -2.0406 1.2888 -2.7569 2.0051
24 -3.1008 -2.3264 -0.7743 -3.5241 0.4234
25 -0.2426 -0.6232 0.3806 -1.2530 1.0104
51 -1.1686 -1.2073 0.0386 -1.0141 -0.1546
53 0.8350 -0.6097 1.4447 0.0677 0.7673
54 -0.3197 -1.1610 0.8412 -0.6897 0.3699
55 0.3090 -1.0773 1.3863 -0.4980 0.8070
63 -1.1820 -0.8224 -0.3596 -1.0682 -0.1138
64 202.6779 -0.0271 202.7049 -0.0407 202.7186
116 -0.5625 -1.0657 0.5031 -0.3491 -0.2135
118 -4.5390 -6.8549 2.3159 -7.0899 2.5509
119 1.5123 0.3642 1.1481 0.6729 0.8394
120 0.3217 -0.7553 1.0770 -1.0199 1.3416
Sum 49.8578 -197.4986 247.3564 -195.5179 245.3757
Contributions to Isotropic shielding for atom 15 ( 49.6318 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
17 -1.3813 -1.7423 0.3610 -1.7355 0.3542
18 -1.9217 -4.3272 2.4055 -4.2864 2.3647
19 0.1716 -1.6745 1.8461 -1.0275 1.1990
20 -40.1759 -49.8983 9.7225 -51.0013 10.8255
21 -0.7620 -1.7068 0.9448 -1.0426 0.2806
22 -56.5385 -69.2698 12.7312 -67.3164 10.7779
23 -7.1649 -22.5564 15.3915 -22.6151 15.4501
24 -35.3728 -39.1318 3.7591 -39.3831 4.0104
25 -0.8886 -2.5237 1.6351 -2.1500 1.2614
26 -2.2151 -2.7156 0.5004 -3.0429 0.8278
27 -0.5831 -1.3501 0.7670 -1.7829 1.1998
50 0.5636 -0.4676 1.0312 -0.1748 0.7384
52 0.1735 -0.8850 1.0585 -0.6260 0.7995
65 202.8855 -0.0306 202.9162 -0.0380 202.9236
115 -2.8686 -4.8937 2.0251 -4.9199 2.0513
117 -1.0390 -2.4788 1.4397 -2.3646 1.3256
119 -1.9192 -2.1306 0.2114 -2.2312 0.3120
Sum 50.9633 -207.7830 258.7463 -205.7386 256.7019
Contributions to Isotropic shielding for atom 16 ( 81.1184 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
20 -0.7054 -1.7657 1.0603 -1.9625 1.2570
21 0.2683 -1.1183 1.3866 -1.1300 1.3984
22 -48.7416 -55.0741 6.3325 -54.3242 5.5827
23 1.7389 -15.0278 16.7667 -15.0758 16.8146
24 -2.5936 -2.9136 0.3200 -2.9568 0.3632
25 -29.5530 -39.1112 9.5582 -41.0029 11.4499
26 -35.7530 -43.1451 7.3922 -42.4782 6.7252
27 -1.2651 -2.7905 1.5254 -2.8169 1.5517
28 -1.7425 -1.9631 0.2207 -2.0371 0.2947
29 -0.1498 -1.9454 1.7957 -2.1039 1.9542
31 -0.3205 -1.6950 1.3745 -1.6975 1.3770
34 0.3440 -0.6769 1.0210 -0.7077 1.0517
48 -0.6826 -1.0969 0.4143 -1.0962 0.4136
49 0.3065 -0.7128 1.0193 -0.6920 0.9985
66 202.9255 0.0013 202.9243 -0.0010 202.9266
116 -2.0441 -2.2871 0.2429 -2.2475 0.2033
Sum 82.0321 -171.3223 253.3544 -172.3301 254.3623
Contributions to Isotropic shielding for atom 17 ( 24.6701 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
20 0.2666 -0.3456 0.6122 -1.2445 1.5111
21 0.8669 -1.0577 1.9246 -0.9445 1.8115
22 -1.5718 -1.6738 0.1021 -1.8192 0.2474
23 2.9205 0.1712 2.7493 -0.9535 3.8740
25 25.1228 1.5356 23.5872 1.8845 23.2383
26 -1.0526 -1.0680 0.0154 -1.4431 0.3905
28 -0.5865 -0.6562 0.0696 -1.2661 0.6795
29 0.7183 -0.2940 1.0123 -0.9800 1.6983
31 0.3446 -1.3238 1.6684 -1.2873 1.6319
47 1.0146 -0.5683 1.5829 -0.5086 1.5232
48 -0.8764 -1.5222 0.6458 -1.2604 0.3840
49 0.6165 -1.1457 1.7622 -1.0517 1.6681
Sum 27.7835 -7.9484 35.7319 -10.8744 38.6579
Contributions to Isotropic shielding for atom 18 ( 22.7376 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
22 -0.4860 -0.2265 -0.2595 -1.2058 0.7198
23 1.0941 0.0454 1.0487 -0.8289 1.9230
24 0.4777 -0.5377 1.0154 -1.5138 1.9915
26 -1.3813 -2.7950 1.4137 -2.2383 0.8571
27 25.3573 2.1817 23.1756 2.4330 22.9242
28 -3.0039 -2.3001 -0.7038 -3.4711 0.4672
29 2.2424 0.2964 1.9460 -1.0131 3.2556
30 0.6602 -0.3318 0.9921 -0.6344 1.2947
34 1.6611 -1.5173 3.1784 -0.0641 1.7252
39 0.4893 -0.5930 1.0822 -0.3519 0.8412
111 -0.7245 0.3377 -1.0622 -0.2868 -0.4376
112 -2.6290 0.0371 -2.6660 -0.0664 -2.5626
116 -1.0829 -0.4152 -0.6676 0.7683 -1.8512
Sum 22.6747 -5.8184 28.4931 -8.4732 31.1479
Contributions to Isotropic shielding for atom 19 ( 38.5065 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
22 -1.1868 -1.1405 -0.0463 -1.5254 0.3386
23 -0.9292 -3.4523 2.5231 -3.8464 2.9173
24 -0.3619 -1.0959 0.7341 -2.0070 1.6451
25 -1.7001 -2.7567 1.0567 -2.9466 1.2465
26 -45.5216 -56.4307 10.9090 -54.3227 8.8010
27 -37.6040 -52.2390 14.6349 -51.2037 13.5997
28 -66.4514 -71.8377 5.3863 -73.1772 6.7258
29 -8.4119 -21.7406 13.3287 -21.6673 13.2553
30 1.2397 -0.1490 1.3887 0.2272 1.0124
31 1.3209 0.0122 1.3086 0.6711 0.6498
34 0.3573 -2.2935 2.6509 -1.3023 1.6596
36 0.2661 -0.9257 1.1918 -0.5791 0.8453
48 -1.6613 -1.9004 0.2390 -1.7186 0.0573
67 202.9898 -0.0032 202.9930 -0.0041 202.9939
68 -1.0122 -0.7648 -0.2474 -0.8916 -0.1206
112 -1.9537 -1.2221 -0.7316 -1.2517 -0.7020
116 -1.6927 -1.4300 -0.2628 -1.3579 -0.3349
Sum 37.6868 -219.3698 257.0566 -216.9032 254.5901
Contributions to Isotropic shielding for atom 20 ( 96.9124 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
24 -0.1624 -0.4060 0.2436 -1.1298 0.9675
25 -0.0963 -0.4199 0.3236 -1.0805 0.9842
26 -2.9556 -3.2761 0.3205 -3.9107 0.9551
27 -1.3108 -3.3272 2.0164 -2.3226 1.0118
28 -42.3456 -57.4709 15.1253 -51.2091 8.8635
29 3.2562 -15.3179 18.5742 -15.4453 18.7015
30 -23.8851 -31.4376 7.5525 -32.3868 8.5017
31 -33.6565 -39.7149 6.0584 -39.7103 6.0538
33 0.1496 -1.5574 1.7069 -1.4373 1.5869
34 0.0478 -2.3002 2.3480 -0.7308 0.7786
36 0.4604 -2.4616 2.9219 -0.9461 1.4065
39 0.4244 -0.8137 1.2381 -0.2969 0.7213
47 -0.8280 -1.8680 1.0400 -1.7153 0.8873
49 0.2045 -1.0791 1.2837 -0.8137 1.0182
68 202.8404 -0.0128 202.8533 -0.0317 202.8721
109 -1.4357 0.0381 -1.4738 -0.3840 -1.0516
112 -2.7173 -2.4692 -0.2481 -2.6652 -0.0522
114 -0.8274 -1.9257 1.0983 -1.9917 1.1642
Sum 97.1627 -165.8202 262.9828 -158.2078 255.3704
Contributions to Isotropic shielding for atom 21 ( 60.1816 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
27 -0.0241 -0.2381 0.2140 -1.3073 1.2832
28 -2.2573 -2.6732 0.4159 -3.0108 0.7535
29 -1.3359 -2.7154 1.3795 -4.0095 2.6736
30 -38.6823 -51.2642 12.5819 -46.5481 7.8658
31 -1.3614 -0.5978 -0.7636 -2.0064 0.6451
32 -59.7716 -60.6453 0.8738 -67.0380 7.2664
33 -2.2273 -17.5718 15.3445 -17.8510 15.6237
34 -29.1031 -35.1330 6.0299 -33.6331 4.5301
35 -0.1484 -1.5180 1.3697 -1.3115 1.1632
36 -0.4311 -2.3388 1.9077 -0.7425 0.3114
39 0.7866 -2.2628 3.0495 -0.3831 1.1697
40 0.0488 -1.2270 1.2758 -0.6163 0.6651
44 0.6070 -0.7612 1.3681 -0.1634 0.7704
69 202.9192 0.0113 202.9080 0.0184 202.9009
70 -1.4126 -1.1567 -0.2558 -1.3069 -0.1057
105 -1.0609 -0.1279 -0.9330 -0.8298 -0.2311
109 -3.1498 -1.8995 -1.2502 -2.9636 -0.1861
111 -1.3901 -4.6276 3.2375 -3.4414 2.0513
113 -0.8509 -1.7223 0.8714 -2.1274 1.2765
Sum 61.1550 -188.4694 249.6244 -189.2717 250.4267
Contributions to Isotropic shielding for atom 22 ( 77.7254 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
30 -4.5621 -4.2770 -0.2851 -5.3814 0.8193
31 -0.0688 1.3584 -1.4272 -1.1806 1.1118
32 -44.3270 -61.2973 16.9703 -54.7333 10.4063
33 -6.2044 -23.9189 17.7144 -23.5800 17.3755
34 -4.5372 -2.8210 -1.7162 -4.7519 0.2147
35 -37.0092 -42.3638 5.3546 -48.3077 11.2985
36 -27.0214 -31.0518 4.0304 -31.5270 4.5055
37 0.3114 -1.5737 1.8851 -0.4045 0.7159
38 -0.4275 -3.3529 2.9254 -2.3517 1.9242
39 1.1426 -1.4518 2.5944 0.7872 0.3554
40 -0.6433 -3.3929 2.7496 -1.7058 1.0625
44 0.8135 -1.1218 1.9352 0.0256 0.7879
45 -0.0823 -1.1157 1.0334 -0.6094 0.5271
70 202.7704 -0.0592 202.8296 -0.0736 202.8440
105 -0.9412 -0.0196 -0.9216 -1.2821 0.3409
106 -2.4752 -2.3800 -0.0952 -2.8044 0.3292
108 -0.8346 -2.9914 2.1568 -2.7934 1.9588
109 -0.2422 1.4237 -1.6659 -0.2130 -0.0292
110 -0.2485 -1.8378 1.5893 -1.3816 1.1332
111 1.5816 -0.1394 1.7209 1.3368 0.2448
112 0.7273 -0.3739 1.1011 0.6326 0.0947
Sum 77.7218 -182.7577 260.4795 -180.2993 258.0210
Contributions to Isotropic shielding for atom 23 ( 41.0649 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
32 -3.2113 -3.4563 0.2450 -4.1410 0.9298
33 -1.2851 -2.5053 1.2203 -3.1964 1.9113
34 -1.7152 0.7890 -2.5042 -3.2194 1.5042
35 -41.8061 -58.2112 16.4051 -46.2875 4.4815
36 -4.1399 -1.2062 -2.9337 -4.9193 0.7794
37 -64.6889 -59.5024 -5.1864 -71.2337 6.5448
38 -12.3408 -27.9292 15.5884 -28.2974 15.9566
39 -32.7935 -27.7617 -5.0318 -31.7717 -1.0218
40 -1.6401 -2.6636 1.0234 -3.0402 1.4001
41 2.1878 -0.2009 2.3887 1.1774 1.0104
43 0.2719 -0.7706 1.0424 -0.3248 0.5967
44 1.7072 -3.0527 4.7599 0.4313 1.2759
45 -0.2424 -1.7606 1.5182 -0.9030 0.6607
71 202.7995 -0.0087 202.8082 0.0013 202.7982
72 -1.3603 -0.8776 -0.4827 -1.2602 -0.1001
102 -1.5179 -0.2807 -1.2373 -1.3812 -0.1367
105 -6.2954 -7.7098 1.4145 -8.6687 2.3733
106 2.2629 1.0779 1.1851 1.4059 0.8571
107 0.1001 -0.4041 0.5042 -1.3774 1.4774
108 1.5337 -0.4669 2.0006 1.3348 0.1989
111 1.0831 -0.2130 1.2961 1.5691 -0.4860
Sum 38.9095 -197.1146 236.0241 -204.1023 243.0118
Contributions to Isotropic shielding for atom 24 ( 88.0331 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
34 -0.7316 0.3626 -1.0942 -1.5837 0.8520
35 -5.6052 -4.6453 -0.9599 -5.8711 0.2660
36 -1.8917 1.8908 -3.7824 -3.5486 1.6570
37 -34.9299 -53.6204 18.6905 -43.7615 8.8316
38 -1.0046 -18.1963 17.1917 -17.8169 16.8124
39 -6.1130 -2.1211 -3.9919 -6.2262 0.1132
40 -30.4998 -39.0333 8.5334 -43.2542 12.7544
41 -33.1223 -32.8482 -0.2741 -42.2156 9.0933
42 0.4007 -2.4145 2.8151 -0.4125 0.8131
43 -0.3303 -4.3205 3.9902 -2.3974 2.0671
44 3.3711 -1.3599 4.7310 2.9585 0.4125
45 -1.5389 -4.8190 3.2801 -2.4842 0.9452
46 -0.7974 -1.5027 0.7053 -1.3309 0.5334
72 202.8770 -0.0149 202.8919 -0.0264 202.9034
73 -1.0067 -0.3425 -0.6642 -0.9019 -0.1048
102 -1.2276 -0.0348 -1.1927 -1.6739 0.4464
103 -2.7667 -2.7391 -0.0277 -3.1601 0.3934
104 -0.5429 -1.0814 0.5385 -0.7594 0.2164
105 2.0228 -0.1485 2.1712 1.4749 0.5479
108 1.2425 -0.4400 1.6824 1.7277 -0.4853
109 -2.9679 -2.2665 -0.7014 -2.4958 -0.4721
Sum 84.8374 -169.6955 254.5328 -173.7591 258.5964
Contributions to Isotropic shielding for atom 25 ( 25.5510 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
34 -0.5592 0.1997 -0.7589 -1.0310 0.4718
35 -1.9122 -0.0218 -1.8905 -2.7990 0.8868
36 -2.0994 2.0550 -4.1544 -3.9634 1.8640
37 1.4103 -5.2963 6.7066 0.7557 0.6547
38 3.3671 -2.3613 5.7283 -0.4818 3.8488
39 -1.2139 0.3628 -1.5767 -0.9912 -0.2227
40 24.2926 -0.1204 24.4130 1.0765 23.2161
41 -3.4288 1.2352 -4.6640 -4.7959 1.3671
42 1.0754 -2.5734 3.6488 0.1325 0.9429
43 1.2227 -2.0908 3.3134 -0.7469 1.9696
44 0.1646 -1.2330 1.3976 0.2421 -0.0775
45 -0.5376 -5.2310 4.6934 -1.4529 0.9154
108 2.0345 -0.5331 2.5676 2.9581 -0.9236
109 0.3595 -1.9715 2.3310 2.2526 -1.8931
Sum 24.1756 -17.5798 41.7554 -8.8448 33.0204
Contributions to Isotropic shielding for atom 26 ( 35.7787 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
34 -0.4135 0.2900 -0.7036 -1.2814 0.8678
36 -0.8445 0.6692 -1.5137 -1.8798 1.0354
37 -5.5248 -4.2837 -1.2411 -6.5151 0.9903
38 -1.2321 -1.3957 0.1636 -3.1950 1.9629
39 -1.6811 1.8961 -3.5772 -2.9181 1.2369
40 1.0969 0.9916 0.1053 -0.5206 1.6174
41 -37.0801 -60.8884 23.8083 -43.2089 6.1288
42 -64.4246 -57.6143 -6.8103 -72.3931 7.9685
43 -13.2845 -28.9191 15.6346 -29.4517 16.1673
44 -36.2371 -32.0425 -4.1946 -35.8999 -0.3372
45 -3.8280 -4.1662 0.3382 -5.3021 1.4741
46 -1.4002 -3.7856 2.3854 -2.8982 1.4980
73 202.7960 -0.0225 202.8186 -0.0215 202.8176
74 -1.2843 -0.6176 -0.6667 -1.1790 -0.1053
102 -6.4236 -7.7384 1.3148 -8.8451 2.4215
104 -0.0067 -0.0842 0.0775 -1.4414 1.4347
105 1.6864 0.1894 1.4969 1.7536 -0.0673
108 0.7081 -0.1216 0.8297 1.1086 -0.4005
Sum 32.6222 -197.6435 230.2656 -214.0889 246.7110
Contributions to Isotropic shielding for atom 27 ( 100.3371 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
36 -0.5377 0.4756 -1.0133 -1.5079 0.9702
39 -0.8464 0.7675 -1.6139 -1.6098 0.7634
40 0.2403 3.1168 -2.8765 -0.9086 1.1489
41 -6.6337 -5.4465 -1.1871 -7.4323 0.7987
42 -55.3693 -71.7005 16.3311 -63.5934 8.2241
43 2.6601 -14.7903 17.4505 -14.4188 17.0789
44 -7.9958 -2.5739 -5.4218 -8.1688 0.1731
45 -9.7809 -24.0123 14.2314 -20.7215 10.9406
46 -32.0254 -28.1752 -3.8502 -43.8199 11.7945
74 202.8382 -0.0157 202.8539 -0.0533 202.8914
102 2.7589 0.0918 2.6671 2.1936 0.5653
103 0.0734 -1.0346 1.1079 -0.0630 0.1364
104 0.9411 1.4347 -0.4936 0.3620 0.5791
Sum 96.3229 -141.8626 238.1854 -159.7417 256.0645
Contributions to Isotropic shielding for atom 28 ( 27.6654 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
36 -0.5188 0.4805 -0.9993 -1.4930 0.9742
39 -0.6237 0.5036 -1.1273 -1.0590 0.4353
40 0.0604 3.8129 -3.7524 -0.7842 0.8446
41 -2.0782 0.4892 -2.5674 -3.3525 1.2743
42 1.2859 -5.4999 6.7858 0.8212 0.4647
43 3.5668 -3.6873 7.2541 -0.5334 4.1001
44 -1.3695 0.7049 -2.0744 -1.2157 -0.1539
45 25.3622 0.7185 24.6438 0.8405 24.5217
46 -0.8533 1.6717 -2.5249 -2.9145 2.0613
108 0.4623 -0.1088 0.5711 1.0160 -0.5537
Sum 25.2942 -0.9147 26.2089 -8.6746 33.9687
Contributions to Isotropic shielding for atom 29 ( 27.3380 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
36 -0.3692 0.3167 -0.6858 -1.1638 0.7946
39 -0.5841 0.5867 -1.1708 -1.3687 0.7847
40 0.1898 1.5326 -1.3428 -0.6079 0.7977
41 -0.9063 -0.7483 -0.1580 -1.0087 0.1025
42 -4.3082 -3.3802 -0.9280 -5.3601 1.0519
43 2.2998 2.4498 -0.1500 -1.5435 3.8434
44 -2.9589 3.4630 -6.4220 -4.1676 1.2086
45 0.6624 2.9686 -2.3063 -1.1747 1.8370
46 25.8951 1.4052 24.4899 1.5863 24.3088
74 1.9555 0.5937 1.3618 2.0296 -0.0740
102 2.5392 0.3179 2.2213 2.4957 0.0435
Sum 24.4151 9.5058 14.9093 -10.2835 34.6986
Contributions to Isotropic shielding for atom 30 ( 353.1947 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
34 -0.3761 0.3172 -0.6933 -1.3561 0.9800
36 -0.6042 0.3664 -0.9706 -1.2655 0.6613
37 -1.9562 0.3076 -2.2639 -2.9796 1.0234
38 0.4066 0.9156 -0.5090 -1.0374 1.4440
39 -1.8378 2.0028 -3.8407 -3.4967 1.6589
40 3.8584 4.8884 -1.0299 3.1798 0.6787
41 14.3078 11.6270 2.6807 14.1626 0.1452
42 -12.7849 -8.3888 -4.3961 -13.1918 0.4069
43 4.1689 6.2184 -2.0495 1.9588 2.2101
44 -8.8778 -40.1344 31.2566 -37.9397 29.0619
45 -15.1794 -17.2367 2.0573 -15.8762 0.6969
46 -4.9817 -7.7315 2.7498 -6.2355 1.2538
73 1.0177 0.8415 0.1762 1.1131 -0.0953
75 311.0774 -0.0288 311.1062 -0.0292 311.1066
102 70.3603 24.2204 46.1399 28.9195 41.4409
103 -10.7583 -59.3506 48.5923 -57.2448 46.4864
104 1.5467 -42.0069 43.5536 -41.9338 43.4805
105 1.8507 0.3216 1.5292 2.2360 -0.3852
Sum 351.2380 -122.8508 474.0888 -131.0168 482.2548
Contributions to Isotropic shielding for atom 31 ( 352.6624 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
32 -0.9949 -0.1908 -0.8041 -2.1538 1.1589
33 0.8009 0.6836 0.1173 -0.6617 1.4626
34 -1.5992 1.1109 -2.7101 -3.5608 1.9616
35 7.2449 5.3324 1.9125 7.0403 0.2047
36 2.5007 4.0579 -1.5572 2.4106 0.0901
37 -12.5432 -8.7016 -3.8416 -12.4391 -0.1041
38 4.6314 5.5994 -0.9680 2.4783 2.1531
39 42.4731 10.5526 31.9205 13.3678 29.1053
40 -9.0828 -10.6301 1.5473 -9.5800 0.4972
41 -0.2924 -2.3616 2.0693 -1.3676 1.0752
43 1.3650 1.3828 -0.0178 1.2828 0.0823
44 2.7132 -3.1363 5.8494 1.0727 1.6404
76 311.0819 -0.0343 311.1162 -0.0348 311.1167
102 -2.4365 -0.6652 -1.7713 -1.9343 -0.5022
105 64.7072 17.0019 47.7052 23.3968 41.3104
106 -54.0962 -90.6466 36.5504 -101.5956 47.4994
107 -2.9918 -46.5057 43.5139 -46.4463 43.4545
111 1.1206 -0.3878 1.5084 2.1144 -0.9938
112 -1.0126 -1.1982 0.1856 -0.1300 -0.8826
Sum 353.5894 -118.7366 472.3261 -126.7401 480.3296
Contributions to Isotropic shielding for atom 32 ( 866.5899 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
30 0.3254 1.2780 -0.9526 -0.9645 1.2899
31 -0.0510 1.3148 -1.3658 -1.1852 1.1342
32 6.5945 4.7539 1.8406 5.9911 0.6034
33 3.3109 1.6076 1.7033 1.7809 1.5300
35 -19.2892 -17.4711 -1.8181 -20.2409 0.9517
36 10.3350 -5.2797 15.6147 -4.6967 15.0317
37 -4.0235 -6.3287 2.3051 -4.9866 0.9630
38 1.5899 -0.2871 1.8770 -0.0503 1.6402
39 -3.9356 -4.2999 0.3644 -3.7415 -0.1940
40 -3.4301 -6.8560 3.4259 -4.2449 0.8147
44 0.3424 -0.6678 1.0102 -0.0023 0.3447
45 -0.1079 -1.2327 1.1248 -0.5847 0.4768
47 -1.1559 0.3406 -1.4964 -2.5012 1.3453
48 -3.1102 -1.3136 -1.7966 -3.6884 0.5783
49 0.4901 1.3261 -0.8360 -1.0867 1.5768
77 604.0413 -0.0018 604.0431 -0.0018 604.0431
78 104.4008 -0.0329 104.4338 -0.0341 104.4349
79 91.3553 -23.2279 114.5832 -22.8599 114.2152
80 128.2596 14.3768 113.8828 13.7292 114.5304
81 92.1142 -22.3733 114.4875 -22.3733 114.4875
106 -2.0105 -2.0668 0.0563 -1.9798 -0.0307
108 4.9576 -20.2650 25.2226 -20.7845 25.7421
109 -89.8136 -114.4990 24.6854 -115.5807 25.7671
110 -54.5521 -79.1860 24.6339 -79.1793 24.6272
Sum 866.6375 -280.3917 1147.0293 -289.2660 1155.9036
Contributions to Isotropic shielding for atom 33 ( 851.3401 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
24 0.1918 -0.0949 0.2867 -0.8100 1.0018
27 -0.6556 0.3120 -0.9676 -1.3809 0.7253
28 0.4136 0.8623 -0.4488 -0.7188 1.1324
29 1.1667 0.9762 0.1905 -0.4563 1.6230
30 7.7564 6.5570 1.1994 7.2658 0.4906
32 -11.3705 -9.8545 -1.5160 -11.6777 0.3072
33 2.7569 2.9657 -0.2089 1.2380 1.5188
34 -20.6189 -35.9622 15.3433 -35.5932 14.9743
35 -2.5862 -3.7210 1.1348 -3.9180 1.3318
36 -12.2269 -12.5961 0.3692 -12.0156 -0.2113
37 1.2956 1.6911 -0.3955 1.6264 -0.3308
39 1.7173 -1.9318 3.6491 0.2527 1.4646
44 0.6776 -0.7292 1.4068 -0.1478 0.8254
82 604.0714 -0.0015 604.0728 -0.0015 604.0728
83 104.4212 0.0131 104.4081 0.0129 104.4083
84 100.1265 -13.7700 113.8965 -14.2464 114.3729
85 108.5353 -6.1448 114.6801 -6.0729 114.6082
86 89.6754 -24.8058 114.4812 -24.8058 114.4812
105 -1.5311 -0.1349 -1.3962 -0.8759 -0.6552
106 -1.6618 -1.2359 -0.4259 -1.2288 -0.4329
111 -7.7588 -32.6059 24.8470 -33.5484 25.7896
112 -55.1200 -80.9100 25.7900 -80.6647 25.5447
113 -55.8982 -80.4803 24.5821 -80.4641 24.5659
Sum 853.3777 -291.6011 1144.9788 -298.2310 1151.6087
Contributions to Isotropic shielding for atom 34 ( 90.0590 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
26 -0.6018 -0.2841 -0.3177 -1.8628 1.2610
28 -1.9502 -2.4562 0.5060 -2.5541 0.6039
29 -2.3164 -4.6993 2.3829 -4.9866 2.6702
30 -2.5423 -2.2645 -0.2778 -3.2761 0.7338
31 -37.0103 -50.2249 13.2146 -49.0592 12.0489
33 0.9098 0.0510 0.8588 -0.3848 1.2946
34 -0.9149 -1.5593 0.6445 -0.8887 -0.0262
36 1.6437 -1.6751 3.3188 -0.1599 1.8035
47 -67.6243 -81.0156 13.3913 -79.7208 12.0966
48 18.4386 1.7909 16.6477 1.2151 17.2235
49 20.4593 3.4927 16.9666 3.5113 16.9480
87 202.9960 -0.1055 203.1014 -0.1075 203.1035
108 -1.0521 0.4718 -1.5239 -0.3269 -0.7252
109 -1.9798 0.3984 -2.3782 -0.2843 -1.6955
114 -37.6240 -41.0841 3.4602 -40.9667 3.3428
Sum 90.8313 -179.1639 269.9952 -179.8520 270.6833
Contributions to Isotropic shielding for atom 35 ( -68.2571 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
28 -1.6865 -2.0947 0.4082 -2.1039 0.4173
29 -2.4187 -3.2849 0.8661 -3.7268 1.3080
31 -6.0366 -7.6076 1.5710 -7.2340 1.1974
36 1.4012 -0.6613 2.0625 0.1544 1.2468
47 -106.4123 -119.2539 12.8416 -117.7563 11.3439
48 -22.2608 -43.7086 21.4478 -44.1487 21.8879
49 -11.9382 -33.7619 21.8237 -33.7637 21.8255
87 -1.6913 -1.5610 -0.1303 -1.5706 -0.1207
88 239.7203 -0.0576 239.7780 -0.0571 239.7774
108 -1.6664 -0.4818 -1.1846 -0.9155 -0.7509
109 -4.3029 -3.6983 -0.6045 -3.4736 -0.8293
114 -150.1449 -177.4814 27.3365 -177.6029 27.4580
Sum -67.4371 -393.6530 326.2159 -392.1986 324.7615
Contributions to Isotropic shielding for atom 36 ( 855.9640 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
17 -0.8127 -1.1725 0.3597 -1.5482 0.7354
18 1.0528 0.2733 0.7795 -0.3950 1.4478
19 -0.2603 -2.1784 1.9181 -1.5336 1.2733
20 -8.5339 -8.1061 -0.4278 -9.1376 0.6037
21 -1.6940 -1.7403 0.0462 -1.5112 -0.1829
22 -2.4199 -2.8140 0.3942 -2.7641 0.3442
23 2.7380 1.7426 0.9955 0.9357 1.8023
24 -2.4479 -18.2609 15.8130 -17.7897 15.3418
25 -3.8367 -4.0290 0.1923 -3.9788 0.1421
26 -2.0319 -2.1391 0.1072 -3.1785 1.1466
29 -0.9600 -1.1729 0.2129 -1.1929 0.2329
50 0.7398 -1.1259 1.8657 -0.6777 1.4176
51 -3.5830 -4.6186 1.0356 -4.2007 0.6177
52 0.5076 -1.4882 1.9957 -1.0805 1.5881
89 604.0272 -0.0018 604.0290 -0.0018 604.0290
90 104.4555 -0.0028 104.4583 -0.0028 104.4583
91 97.1538 -17.4079 114.5617 -17.0938 114.2476
92 110.7701 -3.5511 114.3212 -3.7050 114.4751
93 92.2946 -22.2036 114.4982 -22.2036 114.4982
115 5.6700 -20.0618 25.7319 -20.0433 25.7134
116 -80.5664 -105.0438 24.4775 -106.1320 25.5657
117 -55.0295 -79.5440 24.5145 -79.5431 24.5136
119 -1.0615 -1.1205 0.0590 -1.0757 0.0143
Sum 856.1719 -295.7672 1151.9391 -297.8540 1154.0259
Contributions to Isotropic shielding for atom 37 ( 368.6006 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
15 -1.1113 -2.3555 1.2442 -2.4284 1.3172
16 0.4072 -2.4955 2.9028 -0.8474 1.2547
17 -6.9545 -5.5326 -1.4219 -7.1891 0.2346
18 4.8377 4.3384 0.4993 2.7403 2.0975
19 -5.9482 -6.5316 0.5834 -5.9677 0.0196
20 1.8147 1.0169 0.7978 1.4461 0.3686
21 32.9428 2.3999 30.5428 4.0450 28.8978
22 -0.6710 -0.5613 -0.1097 -2.1038 1.4328
23 0.8363 0.4275 0.4088 -0.9105 1.7468
53 1.3780 -1.2901 2.6681 0.0098 1.3682
54 -0.8432 -2.7274 1.8842 -1.5426 0.6994
55 0.6415 -2.0135 2.6550 -0.9358 1.5773
94 311.0834 -0.0163 311.0997 -0.0157 311.0991
118 47.0644 3.3763 43.6881 6.1694 40.8950
119 -21.8928 -61.9474 40.0546 -68.8670 46.9742
120 6.0773 -37.5484 43.6257 -37.5288 43.6061
Sum 369.6623 -111.4607 481.1230 -113.9264 483.5887
Contributions to Isotropic shielding for atom 38 ( 89.9483 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
12 0.2509 -2.6352 2.8861 -0.4857 0.7366
13 0.1021 -1.9180 2.0201 -1.1110 1.2131
14 0.5631 -0.8741 1.4372 -1.1057 1.6688
15 -2.3903 -2.3732 -0.0171 -3.6337 1.2434
16 -0.6259 -1.5336 0.9077 -0.6913 0.0654
17 -2.0104 -2.9250 0.9146 -2.6479 0.6375
18 -1.3016 -3.8576 2.5560 -3.6846 2.3830
19 -33.1134 -45.7839 12.6704 -46.1129 12.9995
20 -0.7073 -0.0253 -0.6820 -1.5236 0.8163
24 -0.4559 0.4063 -0.8622 -2.1996 1.7437
50 -68.3979 -79.5667 11.1688 -80.6961 12.2982
51 16.1761 0.1340 16.0422 -0.5629 16.7391
52 18.8434 1.6052 17.2383 1.6057 17.2378
95 202.9787 -0.1070 203.0856 -0.1031 203.0817
115 0.4166 -0.0620 0.4786 1.1987 -0.7821
116 -1.2345 -0.1810 -1.0535 0.3414 -1.5759
121 -38.7483 -42.0245 3.2762 -42.1938 3.4456
Sum 90.3454 -181.7216 272.0670 -183.6064 273.9518
Contributions to Isotropic shielding for atom 39 ( -74.1790 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
12 -2.0867 -3.9251 1.8384 -2.2655 0.1787
13 0.5080 -0.6653 1.1732 -0.3643 0.8723
14 0.5044 -0.3149 0.8193 -0.6533 1.1576
15 0.5466 1.1525 -0.6059 -0.3111 0.8577
17 -1.3223 -2.0077 0.6854 -1.6649 0.3427
18 -1.6412 -2.6139 0.9727 -2.8340 1.1928
19 -7.4766 -8.9160 1.4395 -8.8216 1.3450
20 -0.3377 0.0832 -0.4208 -1.1488 0.8111
24 -0.1423 0.2158 -0.3581 -1.3723 1.2301
50 -109.9335 -120.5875 10.6540 -121.2447 11.3111
51 -25.5867 -48.0667 22.4799 -47.6110 22.0243
52 -8.6873 -30.2182 21.5309 -30.2010 21.5137
95 -1.7144 -1.5804 -0.1339 -1.5838 -0.1306
96 239.7181 -0.0614 239.7795 -0.0628 239.7809
116 -3.0787 -2.7101 -0.3686 -2.2898 -0.7889
121 -152.3482 -180.1170 27.7688 -179.5234 27.1752
Sum -73.0785 -400.3327 327.2542 -401.9522 328.8737
Contributions to Isotropic shielding for atom 40 ( 89.7365 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
5 0.8525 -0.7854 1.6380 0.0395 0.8130
9 0.3246 -1.1428 1.4674 -0.2941 0.6187
10 -0.0415 -2.7898 2.7483 -0.4209 0.3794
11 0.3176 -2.0077 2.3253 -0.9148 1.2324
12 0.5474 -1.1669 1.7143 0.1085 0.4388
13 -2.8899 -1.5177 -1.3722 -3.6080 0.7181
14 -2.8437 -3.7182 0.8745 -5.5382 2.6945
15 -1.7454 -1.9713 0.2259 -2.0634 0.3180
16 -37.2974 -49.1436 11.8463 -48.1793 10.8820
17 -0.5953 -0.1567 -0.4386 -1.7214 1.1261
18 -0.0608 0.0608 -0.1215 -1.2747 1.2140
19 0.3821 1.3583 -0.9761 0.3064 0.0757
21 -0.5945 0.7820 -1.3765 -2.1018 1.5073
53 -66.1501 -76.9451 10.7950 -78.1773 12.0272
54 13.3043 -5.0317 18.3361 -4.0869 17.3912
55 21.0068 4.4619 16.5448 4.4120 16.5947
97 203.0017 -0.0984 203.1001 -0.1021 203.1038
118 0.6755 0.0330 0.6425 1.1807 -0.5053
122 -37.0197 -40.1804 3.1607 -40.1991 3.1795
Sum 91.1743 -179.9600 271.1342 -182.6350 273.8092
Contributions to Isotropic shielding for atom 41 ( -46.8810 ppm):
Standard Origin Atomic Origin
NLMO Total Paramagnetic Diamagnetic Paramagnetic Diamagnetic
5 0.7808 -0.6714 1.4522 0.0609 0.7199
10 -1.2693 -3.0036 1.7342 -1.2822 0.0129
11 0.9162 -0.4591 1.3753 0.0031 0.9131
13 0.4520 1.6931 -1.2411 -0.0529 0.5049
14 -2.7537 -2.8555 0.1018 -3.9473 1.1936
15 -2.0868 -2.6868 0.6000 -2.5463 0.4595
16 -7.2622 -8.7172 1.4550 -8.2634 1.0012
17 -0.3568 0.0494 -0.4063 -1.2543 0.8975
18 -0.1866 -0.0669 -0.1197 -1.0988 0.9122
21 -0.2431 0.4396 -0.6827 -1.2244 0.9813
53 -112.7496 -122.1096 9.3600 -124.1011 11.3515
54 -7.1027 -30.8448 23.7421 -28.8012 21.6985
55 -10.9689 -33.2514 22.2825 -33.2127 22.2439
97 -1.6748 -1.5363 -0.1384 -1.5442 -0.1305
98 239.6980 -0.0528 239.7509 -0.0530 239.7511
122 -140.0182 -168.8170 28.7989 -168.6482 28.6301
Sum -44.8257 -372.8903 328.0647 -375.9660 331.1404
Leave Link 607 at Thu Jan 26 12:44:42 2017, MaxMem= 536870912 cpu: 204.0
(Enter /home/andersx/opt/g09/l9999.exe)
1\1\GINC-NUKE\SP\RHF\def2SVP\C21H10Cl3F3N3O1(1-)\ANDERSX\26-Jan-2017\0
\\#p HF/def2svp NMR=giao pop=nbo\\Title\\-1,1\C,0,-0.4118159188,-1.854
8470364,0.\C,0,0.1137222811,-0.5699267108,0.\H,0,-1.967064477,0.159727
8872,0.\O,0,1.3388252803,-0.2761341272,0.\H,0,-1.4742892887,-2.0620532
532,0.\H,0,0.2276154377,-2.727112694,0.\C,0,-0.9166272449,0.4882786973
,0.\C,0,-0.6389325413,1.8260453148,0.\H,0,0.4120442369,2.1510323428,0.
\H,0,-2.7025351429,2.3792809891,0.\C,0,-1.6769186637,2.7799995813,0.\C
,0,-1.5012415441,4.1529154353,0.\C,0,-2.6155957233,5.0708642849,0.\C,0
,-2.5216406093,6.448716848,0.\C,0,-3.6017743731,7.4282356077,0.\C,0,-3
.3822627165,8.769552874,0.\H,0,-2.3498928262,9.1496987507,0.\H,0,-5.46
75365023,9.3375995944,0.\C,0,-4.4407176551,9.7395413906,0.\C,0,-4.2523
536391,11.0890112642,0.\C,0,-5.3781964211,12.0231796071,0.\C,0,-5.3195
14637,13.3768016842,0.\C,0,-6.4488411634,14.3224801821,0.\C,0,-6.28537
23811,15.667471619,0.\H,0,-5.2738968453,16.0972330977,0.\C,0,-7.358660
4848,16.6586866637,0.\C,0,-7.1155722452,17.9803840372,0.\H,0,-6.105609
0878,18.3773471855,0.\H,0,-7.9041571317,18.7265978694,0.\F,0,-8.626875
4565,16.2105819051,0.\F,0,-7.6873396527,13.8078348361,0.\Cl,0,-3.79155
13099,14.1656261219,0.\Cl,0,-6.9177376409,11.2472416899,0.\C,0,-2.9158
752207,11.58593715,0.\N,0,-1.8009472936,11.91239729,0.\Cl,0,-5.2092849
922,6.8594146272,0.\F,0,-1.2939534084,7.0058990259,0.\C,0,-3.908920713
4,4.4531324995,0.\N,0,-4.9262806024,3.8921833412,0.\C,0,-0.1738530168,
4.6589441403,0.\N,0,0.9178637223,5.0566350421,0.\\Version=EM64L-G09Rev
D.01\State=1-A'\HF=-2714.3550005\RMSD=7.970e-09\Dipole=-7.3291943,11.2
476581,0.\Quadrupole=2.3816003,-102.5432752,100.1616749,115.3362227,0.
,0.\PG=CS [SG(C21H10Cl3F3N3O1)]\\@
A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE
BENEFACTOR OF ALL MANKIND OF EVERY AGE.
-- JOSEPH PRIESTLEY, "EXPERIMENTS AND
OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774
Job cpu time: 0 days 0 hours 42 minutes 25.5 seconds.
File lengths (MBytes): RWF= 148 Int= 0 D2E= 0 Chk= 14 Scr= 1
Normal termination of Gaussian 09 at Thu Jan 26 12:44:42 2017.
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