Entering Gaussian System, Link 0=g16
Initial command:
/tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe "/tmpu/joaqbf_g/joaqbf/Gau-35095.inp" -scrdir="/tmpu/joaqbf_g/joaqbf/"
Entering Link 1 = /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe PID= 35096.
Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
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 16, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019.
******************************************
Gaussian 16: ES64L-G16RevC.01 3-Jul-2019
27-Nov-2024
******************************************
%chk=NMR-C-2-2_NBO.chk
%nprocshared=16
Will use up to 16 processors via shared memory.
--------------------------------------------------
#p wb97xd/cc-pvdz geom=check guess=read pop=NBODel
--------------------------------------------------
1/29=2,38=1,172=1/1;
2/12=2,40=1/2;
3/5=16,11=2,14=-4,25=1,30=1,74=-58,116=-2/1,2,3;
4/5=1/1;
5/5=2,38=6/2;
6/7=2,8=2,9=2,10=2,28=1,40=12/1,7(2);
5/5=2,7=1,13=1,38=1,48=100000/2;
6/7=2,8=2,9=2,10=2,28=1,40=4/7;
6/7=2,8=2,9=2,10=2,28=1,40=3/7(-2);
99/5=1,9=1/99;
Leave Link 1 at Wed Nov 27 21:49:13 2024, MaxMem= 0 cpu: 3.1 elap: 0.2
(Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l101.exe)
-----
title
-----
Structure from the checkpoint file: "NMR-C-2-2_NBO.chk"
Charge = 0 Multiplicity = 1
Z-Matrix found in chk file.
C,0,-1.268508,2.981184,1.011469
C,0,-0.398319,2.622182,-1.19628
C,0,0.97963,2.368655,-0.596636
C,0,-0.324599,1.829056,1.350848
O,0,0.970849,2.046384,0.711984
O,0,2.015921,2.447701,-1.203737
O,0,-1.192109,3.408769,-0.266856
O,0,-2.013316,3.497376,1.796542
C,0,-0.081626,1.68744,2.83761
H,0,0.379595,2.589911,3.242052
H,0,-1.034196,1.531245,3.343653
H,0,0.570799,0.833955,3.029108
C,0,-0.35259,3.378488,-2.506583
H,0,0.122944,4.351612,-2.374305
H,0,0.219631,2.81011,-3.240078
H,0,-1.368063,3.523929,-2.877148
H,0,-0.756564,0.912031,0.941296
H,0,-0.890187,1.652305,-1.323078
C,0,1.812216,-1.207981,-0.876469
C,0,3.08845,-0.625592,-1.457205
C,0,3.217853,-2.863464,0.217158
C,0,4.099371,-0.071252,-0.407691
C,0,3.956437,-2.039966,1.273306
C,0,3.855203,-0.524644,1.038469
H,0,2.775067,0.175415,-2.122629
H,0,5.116099,-0.335818,-0.71632
H,0,3.805754,-2.949637,-0.699653
H,0,5.005171,-2.359387,1.264177
H,0,3.557547,-1.399514,-2.073381
H,0,3.012707,-3.872803,0.573494
H,0,4.025277,1.016284,-0.435071
H,0,3.562987,-2.277238,2.266302
H,0,4.567111,-0.01611,1.694913
H,0,2.865754,-0.173738,1.347775
O,0,1.917397,-2.317278,-0.092875
O,0,0.710261,-0.761612,-1.082211
C,0,-3.005012,-0.643522,-0.15233
C,0,-3.968084,-1.63669,-0.782391
C,0,-2.476458,-2.370634,1.474551
C,0,-3.304489,-2.939115,-1.328343
C,0,-1.669288,-3.361907,0.637666
C,0,-1.854277,-3.166246,-0.875562
H,0,-4.466533,-1.0928,-1.582938
H,0,-3.923971,-3.798979,-1.053004
H,0,-3.532375,-2.650723,1.519034
H,0,-1.977424,-4.370353,0.939462
H,0,-4.734103,-1.879984,-0.039755
H,0,-2.10566,-2.320595,2.497967
H,0,-3.314131,-2.892097,-2.419826
H,0,-0.606496,-3.260163,0.870734
H,0,-1.452225,-4.040964,-1.395268
H,0,-1.237794,-2.319937,-1.191385
O,0,-2.3581,-1.018559,0.98128
O,0,-2.803675,0.461982,-0.588583
Recover connectivity data from disk.
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
NAtoms= 54 NQM= 54 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 12 12 16 16 16 16 12 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250
NucSpn= 0 0 0 0 0 0 0 0 0 1
AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000
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 0.0000000 0.0000000 0.0000000 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 6.0000000 1.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 1 1 12 1 1 1 1 1 12 12
AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000
NucSpn= 1 1 0 1 1 1 1 1 0 0
AtZEff= 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000
AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 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 1 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 1 1 1 1 1 1
AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Atom 31 32 33 34 35 36 37 38 39 40
IAtWgt= 1 1 1 1 16 16 12 12 12 12
AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 1 1 1 1 0 0 0 0 0 0
AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 41 42 43 44 45 46 47 48 49 50
IAtWgt= 12 12 1 1 1 1 1 1 1 1
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 1 1 1 1 1 1 1
AtZEff= 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Atom 51 52 53 54
IAtWgt= 1 1 16 16
AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146
NucSpn= 1 1 0 0
AtZEff= 1.0000000 1.0000000 5.6000000 5.6000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 0.0000000 0.0000000
AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000
Leave Link 101 at Wed Nov 27 21:49:13 2024, MaxMem= 104857600 cpu: 2.7 elap: 0.2
(Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe)
Stoichiometry C18H28O8
Framework group C1[X(C18H28O8)]
Deg. of freedom 156
Full point group C1 NOp 1
RotChk: IX=0 Diff= 9.42D-16
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.268506 2.981185 1.011469
2 6 0 -0.398318 2.622182 -1.196280
3 6 0 0.979631 2.368654 -0.596636
4 6 0 -0.324598 1.829056 1.350848
5 8 0 0.970850 2.046383 0.711984
6 8 0 2.015922 2.447700 -1.203737
7 8 0 -1.192107 3.408770 -0.266856
8 8 0 -2.013314 3.497377 1.796542
9 6 0 -0.081625 1.687440 2.837610
10 1 0 0.379596 2.589911 3.242052
11 1 0 -1.034195 1.531245 3.343653
12 1 0 0.570799 0.833955 3.029108
13 6 0 -0.352588 3.378488 -2.506583
14 1 0 0.122946 4.351612 -2.374305
15 1 0 0.219633 2.810110 -3.240078
16 1 0 -1.368061 3.523930 -2.877148
17 1 0 -0.756564 0.912031 0.941296
18 1 0 -0.890186 1.652305 -1.323078
19 6 0 1.812215 -1.207982 -0.876469
20 6 0 3.088450 -0.625594 -1.457205
21 6 0 3.217851 -2.863466 0.217158
22 6 0 4.099371 -0.071254 -0.407691
23 6 0 3.956436 -2.039968 1.273306
24 6 0 3.855203 -0.524646 1.038469
25 1 0 2.775067 0.175413 -2.122629
26 1 0 5.116099 -0.335821 -0.716320
27 1 0 3.805752 -2.949639 -0.699653
28 1 0 5.005170 -2.359390 1.264177
29 1 0 3.557546 -1.399516 -2.073381
30 1 0 3.012705 -3.872805 0.573494
31 1 0 4.025278 1.016282 -0.435071
32 1 0 3.562986 -2.277240 2.266302
33 1 0 4.567111 -0.016113 1.694913
34 1 0 2.865754 -0.173740 1.347775
35 8 0 1.917396 -2.317279 -0.092875
36 8 0 0.710261 -0.761612 -1.082211
37 6 0 -3.005012 -0.643520 -0.152330
38 6 0 -3.968085 -1.636688 -0.782391
39 6 0 -2.476459 -2.370633 1.474551
40 6 0 -3.304491 -2.939113 -1.328343
41 6 0 -1.669290 -3.361906 0.637666
42 6 0 -1.854279 -3.166245 -0.875562
43 1 0 -4.466534 -1.092798 -1.582938
44 1 0 -3.923973 -3.798977 -1.053004
45 1 0 -3.532376 -2.650721 1.519034
46 1 0 -1.977426 -4.370352 0.939462
47 1 0 -4.734104 -1.879981 -0.039755
48 1 0 -2.105661 -2.320594 2.497967
49 1 0 -3.314133 -2.892095 -2.419826
50 1 0 -0.606498 -3.260163 0.870734
51 1 0 -1.452227 -4.040963 -1.395268
52 1 0 -1.237795 -2.319936 -1.191385
53 8 0 -2.358101 -1.018558 0.981280
54 8 0 -2.803675 0.461983 -0.588583
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1990873 0.1833774 0.1230219
Leave Link 202 at Wed Nov 27 21:49:13 2024, MaxMem= 104857600 cpu: 1.2 elap: 0.1
(Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 52 primitive shells out of 712 were deleted.
There are 530 symmetry adapted cartesian basis functions of A symmetry.
There are 504 symmetry adapted basis functions of A symmetry.
504 basis functions, 1054 primitive gaussians, 530 cartesian basis functions
100 alpha electrons 100 beta electrons
nuclear repulsion energy 2649.8007632587 Hartrees.
IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121
HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964
DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000
NAtoms= 54 NActive= 54 NUniq= 54 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D2 Dispersion energy= -0.0458878583 Hartrees.
Nuclear repulsion after empirical dispersion term = 2649.7548754003 Hartrees.
Leave Link 301 at Wed Nov 27 21:49:13 2024, MaxMem= 104857600 cpu: 0.9 elap: 0.1
(Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/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.
One-electron integral symmetry used in STVInt
NBasis= 504 RedAO= T EigKep= 2.20D-03 NBF= 504
NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 528 528 528 528 528 MxSgAt= 54 MxSgA2= 54.
Leave Link 302 at Wed Nov 27 21:49:15 2024, MaxMem= 104857600 cpu: 22.2 elap: 1.4
(Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Nov 27 21:49:15 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.2
(Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe)
Initial guess from the checkpoint file: "NMR-C-2-2_NBO.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Wed Nov 27 21:49:16 2024, MaxMem= 104857600 cpu: 12.1 elap: 0.8
(Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 104857600 LenX= 104280314 LenY= 103998884
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.
Cycle 1 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
E= -1304.31004694197
DIIS: error= 7.92D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1304.31004694197 IErMin= 1 ErrMin= 7.92D-04
ErrMax= 7.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-04 BMatP= 2.01D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.92D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.413 Goal= None Shift= 0.000
RMSDP=5.08D-05 MaxDP=4.43D-03 OVMax= 4.05D-03
Cycle 2 Pass 1 IDiag 1:
RMSU= 5.08D-05 CP: 1.00D+00
E= -1304.31018929746 Delta-E= -0.000142355487 Rises=F Damp=F
DIIS: error= 8.22D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1304.31018929746 IErMin= 1 ErrMin= 7.92D-04
ErrMax= 8.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 2.01D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03
Coeff-Com: 0.486D+00 0.514D+00
Coeff-En: 0.136D+00 0.864D+00
Coeff: 0.483D+00 0.517D+00
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=2.07D-05 MaxDP=2.69D-03 DE=-1.42D-04 OVMax= 2.02D-03
Cycle 3 Pass 1 IDiag 1:
RMSU= 1.97D-05 CP: 1.00D+00 8.77D-01
E= -1304.31031655444 Delta-E= -0.000127256988 Rises=F Damp=F
DIIS: error= 1.34D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1304.31031655444 IErMin= 3 ErrMin= 1.34D-04
ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-06 BMatP= 1.82D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
Coeff-Com: -0.466D-01 0.134D+00 0.913D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.466D-01 0.134D+00 0.913D+00
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=9.54D-06 MaxDP=8.16D-04 DE=-1.27D-04 OVMax= 7.16D-04
Cycle 4 Pass 1 IDiag 1:
RMSU= 5.54D-06 CP: 1.00D+00 1.02D+00 1.11D+00
E= -1304.31032424360 Delta-E= -0.000007689157 Rises=F Damp=F
DIIS: error= 8.09D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1304.31032424360 IErMin= 4 ErrMin= 8.09D-05
ErrMax= 8.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 8.91D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.717D-01 0.219D-01 0.488D+00 0.562D+00
Coeff: -0.717D-01 0.219D-01 0.488D+00 0.562D+00
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=2.79D-06 MaxDP=2.45D-04 DE=-7.69D-06 OVMax= 3.54D-04
Cycle 5 Pass 1 IDiag 1:
RMSU= 1.67D-06 CP: 1.00D+00 1.05D+00 1.17D+00 7.53D-01
E= -1304.31032608896 Delta-E= -0.000001845363 Rises=F Damp=F
DIIS: error= 1.84D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1304.31032608896 IErMin= 5 ErrMin= 1.84D-05
ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 2.30D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.303D-01 0.176D-02 0.172D+00 0.257D+00 0.599D+00
Coeff: -0.303D-01 0.176D-02 0.172D+00 0.257D+00 0.599D+00
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=7.12D-07 MaxDP=5.75D-05 DE=-1.85D-06 OVMax= 7.41D-05
Cycle 6 Pass 1 IDiag 1:
RMSU= 5.57D-07 CP: 1.00D+00 1.06D+00 1.18D+00 7.92D-01 9.88D-01
E= -1304.31032617948 Delta-E= -0.000000090517 Rises=F Damp=F
DIIS: error= 3.03D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1304.31032617948 IErMin= 6 ErrMin= 3.03D-06
ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-09 BMatP= 1.09D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.661D-02-0.351D-02-0.509D-01-0.493D-01 0.112D+00 0.986D+00
Coeff: 0.661D-02-0.351D-02-0.509D-01-0.493D-01 0.112D+00 0.986D+00
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=3.98D-07 MaxDP=3.65D-05 DE=-9.05D-08 OVMax= 3.02D-05
Cycle 7 Pass 1 IDiag 1:
RMSU= 1.24D-07 CP: 1.00D+00 1.06D+00 1.19D+00 8.21D-01 1.13D+00
CP: 1.09D+00
E= -1304.31032618750 Delta-E= -0.000000008024 Rises=F Damp=F
DIIS: error= 4.47D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1304.31032618750 IErMin= 7 ErrMin= 4.47D-07
ErrMax= 4.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 5.45D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.361D-02-0.130D-02-0.249D-01-0.274D-01 0.142D-01 0.338D+00
Coeff-Com: 0.697D+00
Coeff: 0.361D-02-0.130D-02-0.249D-01-0.274D-01 0.142D-01 0.338D+00
Coeff: 0.697D+00
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=5.87D-08 MaxDP=3.45D-06 DE=-8.02D-09 OVMax= 6.24D-06
Cycle 8 Pass 1 IDiag 1:
RMSU= 4.18D-08 CP: 1.00D+00 1.06D+00 1.19D+00 8.25D-01 1.15D+00
CP: 1.13D+00 1.03D+00
E= -1304.31032618808 Delta-E= -0.000000000579 Rises=F Damp=F
DIIS: error= 1.97D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1304.31032618808 IErMin= 8 ErrMin= 1.97D-07
ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-11 BMatP= 3.91D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.308D-03-0.304D-04-0.157D-02-0.218D-02-0.640D-02-0.418D-02
Coeff-Com: 0.168D+00 0.847D+00
Coeff: 0.308D-03-0.304D-04-0.157D-02-0.218D-02-0.640D-02-0.418D-02
Coeff: 0.168D+00 0.847D+00
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=2.56D-08 MaxDP=1.65D-06 DE=-5.79D-10 OVMax= 4.32D-06
Cycle 9 Pass 1 IDiag 1:
RMSU= 1.54D-08 CP: 1.00D+00 1.06D+00 1.19D+00 8.25D-01 1.15D+00
CP: 1.14D+00 1.16D+00 1.18D+00
E= -1304.31032618814 Delta-E= -0.000000000052 Rises=F Damp=F
DIIS: error= 1.94D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1304.31032618814 IErMin= 9 ErrMin= 1.94D-07
ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 3.97D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.601D-03 0.251D-03 0.442D-02 0.465D-02-0.641D-02-0.730D-01
Coeff-Com: -0.643D-01 0.448D+00 0.687D+00
Coeff: -0.601D-03 0.251D-03 0.442D-02 0.465D-02-0.641D-02-0.730D-01
Coeff: -0.643D-01 0.448D+00 0.687D+00
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=1.32D-08 MaxDP=9.97D-07 DE=-5.23D-11 OVMax= 2.50D-06
Cycle 10 Pass 1 IDiag 1:
RMSU= 7.33D-09 CP: 1.00D+00 1.06D+00 1.19D+00 8.25D-01 1.15D+00
CP: 1.14D+00 1.22D+00 1.35D+00 9.75D-01
E= -1304.31032618817 Delta-E= -0.000000000029 Rises=F Damp=F
DIIS: error= 4.77D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1304.31032618817 IErMin=10 ErrMin= 4.77D-08
ErrMax= 4.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 1.82D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.258D-03 0.906D-04 0.177D-02 0.190D-02-0.115D-02-0.232D-01
Coeff-Com: -0.536D-01-0.670D-02 0.237D+00 0.844D+00
Coeff: -0.258D-03 0.906D-04 0.177D-02 0.190D-02-0.115D-02-0.232D-01
Coeff: -0.536D-01-0.670D-02 0.237D+00 0.844D+00
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=6.06D-09 MaxDP=5.03D-07 DE=-2.91D-11 OVMax= 1.35D-06
SCF Done: E(RwB97XD) = -1304.31032619 A.U. after 10 cycles
NFock= 10 Conv=0.61D-08 -V/T= 2.0065
KE= 1.295921015556D+03 PE=-8.347984658420D+03 EE= 3.097998441276D+03
Leave Link 502 at Wed Nov 27 21:52:29 2024, MaxMem= 104857600 cpu: 3078.7 elap: 193.2
(Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.30923 -19.30823 -19.30722 -19.29997 -19.25164
Alpha occ. eigenvalues -- -19.24998 -19.24973 -19.23967 -10.43049 -10.42970
Alpha occ. eigenvalues -- -10.42551 -10.41739 -10.36567 -10.36270 -10.36171
Alpha occ. eigenvalues -- -10.36129 -10.31688 -10.31192 -10.31026 -10.31003
Alpha occ. eigenvalues -- -10.30368 -10.30250 -10.30146 -10.29783 -10.29159
Alpha occ. eigenvalues -- -10.28895 -1.21770 -1.20478 -1.20421 -1.18652
Alpha occ. eigenvalues -- -1.12293 -1.12253 -1.12173 -1.11647 -0.91965
Alpha occ. eigenvalues -- -0.91879 -0.88874 -0.87790 -0.87738 -0.87217
Alpha occ. eigenvalues -- -0.80982 -0.80933 -0.76129 -0.75991 -0.75594
Alpha occ. eigenvalues -- -0.75546 -0.70440 -0.68054 -0.67967 -0.65213
Alpha occ. eigenvalues -- -0.65029 -0.64665 -0.62167 -0.60071 -0.60019
Alpha occ. eigenvalues -- -0.59945 -0.59004 -0.58735 -0.56589 -0.56146
Alpha occ. eigenvalues -- -0.55835 -0.53561 -0.53242 -0.52868 -0.52445
Alpha occ. eigenvalues -- -0.52293 -0.51421 -0.51009 -0.50943 -0.50756
Alpha occ. eigenvalues -- -0.49982 -0.49788 -0.49516 -0.49356 -0.49174
Alpha occ. eigenvalues -- -0.48704 -0.47968 -0.47138 -0.46620 -0.46398
Alpha occ. eigenvalues -- -0.46310 -0.44857 -0.44110 -0.43556 -0.43435
Alpha occ. eigenvalues -- -0.42133 -0.41915 -0.41695 -0.41231 -0.41083
Alpha occ. eigenvalues -- -0.40877 -0.40717 -0.39095 -0.38405 -0.37941
Alpha occ. eigenvalues -- -0.37648 -0.35453 -0.35057 -0.34238 -0.33632
Alpha virt. eigenvalues -- 0.07591 0.08027 0.08839 0.09124 0.11752
Alpha virt. eigenvalues -- 0.12391 0.13643 0.15018 0.15665 0.16349
Alpha virt. eigenvalues -- 0.16841 0.17500 0.17784 0.18402 0.18708
Alpha virt. eigenvalues -- 0.19495 0.19696 0.20082 0.20630 0.20855
Alpha virt. eigenvalues -- 0.21193 0.21708 0.21851 0.22061 0.22127
Alpha virt. eigenvalues -- 0.22420 0.22765 0.23599 0.23620 0.24125
Alpha virt. eigenvalues -- 0.24577 0.24780 0.25534 0.26830 0.27266
Alpha virt. eigenvalues -- 0.27777 0.28707 0.29079 0.30074 0.30826
Alpha virt. eigenvalues -- 0.30984 0.31109 0.31480 0.31741 0.32029
Alpha virt. eigenvalues -- 0.32199 0.32580 0.35478 0.36212 0.36806
Alpha virt. eigenvalues -- 0.38921 0.40043 0.41609 0.43357 0.43843
Alpha virt. eigenvalues -- 0.44392 0.44850 0.45023 0.47293 0.48012
Alpha virt. eigenvalues -- 0.49570 0.50699 0.51090 0.51460 0.52196
Alpha virt. eigenvalues -- 0.52591 0.53333 0.53746 0.54034 0.54675
Alpha virt. eigenvalues -- 0.54749 0.55377 0.56010 0.56708 0.57271
Alpha virt. eigenvalues -- 0.57626 0.58236 0.59052 0.59781 0.60412
Alpha virt. eigenvalues -- 0.61299 0.63182 0.63542 0.63982 0.64171
Alpha virt. eigenvalues -- 0.65627 0.65943 0.66019 0.66577 0.67207
Alpha virt. eigenvalues -- 0.67723 0.68195 0.68271 0.69057 0.69155
Alpha virt. eigenvalues -- 0.69391 0.70313 0.70411 0.70741 0.70975
Alpha virt. eigenvalues -- 0.71834 0.72051 0.72118 0.72230 0.72905
Alpha virt. eigenvalues -- 0.73209 0.73591 0.74078 0.74430 0.74575
Alpha virt. eigenvalues -- 0.74608 0.74808 0.75274 0.75344 0.75569
Alpha virt. eigenvalues -- 0.75965 0.76120 0.76494 0.76842 0.76950
Alpha virt. eigenvalues -- 0.77034 0.77503 0.78545 0.79008 0.79244
Alpha virt. eigenvalues -- 0.79826 0.80148 0.81055 0.81833 0.83062
Alpha virt. eigenvalues -- 0.83541 0.83966 0.84423 0.86229 0.86595
Alpha virt. eigenvalues -- 0.87675 0.89109 0.89412 0.89967 0.90745
Alpha virt. eigenvalues -- 0.92559 0.93581 0.95203 0.96211 0.96997
Alpha virt. eigenvalues -- 0.97777 0.99316 1.00588 1.01366 1.03285
Alpha virt. eigenvalues -- 1.05483 1.06220 1.09084 1.09694 1.10174
Alpha virt. eigenvalues -- 1.10869 1.11899 1.12818 1.14060 1.14706
Alpha virt. eigenvalues -- 1.16083 1.16594 1.16845 1.17910 1.18714
Alpha virt. eigenvalues -- 1.20086 1.20748 1.21856 1.22805 1.23144
Alpha virt. eigenvalues -- 1.24429 1.24998 1.25798 1.26600 1.26751
Alpha virt. eigenvalues -- 1.27745 1.28771 1.29483 1.29671 1.30947
Alpha virt. eigenvalues -- 1.31393 1.31551 1.32640 1.33844 1.33958
Alpha virt. eigenvalues -- 1.35552 1.35752 1.36181 1.37463 1.38477
Alpha virt. eigenvalues -- 1.40109 1.40848 1.42294 1.42858 1.43229
Alpha virt. eigenvalues -- 1.43851 1.44285 1.45127 1.46206 1.47389
Alpha virt. eigenvalues -- 1.47768 1.49348 1.50152 1.50586 1.51247
Alpha virt. eigenvalues -- 1.52103 1.53885 1.54579 1.54746 1.55671
Alpha virt. eigenvalues -- 1.56141 1.58009 1.58616 1.58946 1.59851
Alpha virt. eigenvalues -- 1.60257 1.62010 1.62361 1.63896 1.64005
Alpha virt. eigenvalues -- 1.65009 1.65590 1.66076 1.66662 1.67960
Alpha virt. eigenvalues -- 1.68122 1.68815 1.68966 1.69749 1.69862
Alpha virt. eigenvalues -- 1.70459 1.70591 1.71668 1.71903 1.72757
Alpha virt. eigenvalues -- 1.72980 1.73312 1.73481 1.73896 1.74395
Alpha virt. eigenvalues -- 1.74580 1.74942 1.75330 1.76087 1.76556
Alpha virt. eigenvalues -- 1.76664 1.76898 1.77791 1.77995 1.78367
Alpha virt. eigenvalues -- 1.79023 1.79162 1.79994 1.80630 1.81713
Alpha virt. eigenvalues -- 1.81903 1.82373 1.82836 1.83133 1.83304
Alpha virt. eigenvalues -- 1.84114 1.84765 1.85173 1.85687 1.86823
Alpha virt. eigenvalues -- 1.87726 1.88084 1.88230 1.89014 1.89281
Alpha virt. eigenvalues -- 1.90211 1.91126 1.91385 1.92096 1.92666
Alpha virt. eigenvalues -- 1.93384 1.93805 1.94980 1.95545 1.96132
Alpha virt. eigenvalues -- 1.96773 1.98591 1.99138 2.00690 2.02420
Alpha virt. eigenvalues -- 2.02832 2.02902 2.03824 2.04149 2.05667
Alpha virt. eigenvalues -- 2.06164 2.06396 2.07553 2.08069 2.09951
Alpha virt. eigenvalues -- 2.10690 2.10728 2.11078 2.12838 2.14827
Alpha virt. eigenvalues -- 2.15671 2.17044 2.17370 2.18288 2.18473
Alpha virt. eigenvalues -- 2.19619 2.22468 2.22845 2.23327 2.24074
Alpha virt. eigenvalues -- 2.24252 2.25768 2.26233 2.26734 2.29072
Alpha virt. eigenvalues -- 2.30126 2.30341 2.30984 2.32637 2.33079
Alpha virt. eigenvalues -- 2.33952 2.34367 2.36305 2.37064 2.38166
Alpha virt. eigenvalues -- 2.38397 2.38537 2.40061 2.40624 2.41375
Alpha virt. eigenvalues -- 2.43302 2.43671 2.46850 2.48391 2.50839
Alpha virt. eigenvalues -- 2.51987 2.52301 2.53483 2.53818 2.54492
Alpha virt. eigenvalues -- 2.54757 2.55414 2.56885 2.56966 2.58198
Alpha virt. eigenvalues -- 2.59327 2.59716 2.60041 2.61074 2.61403
Alpha virt. eigenvalues -- 2.61673 2.63108 2.65439 2.65783 2.68606
Alpha virt. eigenvalues -- 2.70189 2.70563 2.71446 2.72395 2.72734
Alpha virt. eigenvalues -- 2.73349 2.75422 2.76214 2.76534 2.76777
Alpha virt. eigenvalues -- 2.78541 2.79365 2.80496 2.80583 2.82369
Alpha virt. eigenvalues -- 2.86301 2.86898 2.92961 2.93403 2.94216
Alpha virt. eigenvalues -- 2.95706 3.02357 3.08275 3.10368 3.10941
Alpha virt. eigenvalues -- 3.12573 3.12660 3.13032 3.13771 3.18389
Alpha virt. eigenvalues -- 3.19335 3.20184 3.22682 3.23066 3.24466
Alpha virt. eigenvalues -- 3.25012 3.32311 3.44373 3.45525 3.46176
Alpha virt. eigenvalues -- 3.51356 3.57349 3.58969 3.59893 3.60581
Alpha virt. eigenvalues -- 3.64486 3.65049 3.66113 3.67432
Condensed to atoms (all electrons):
Mulliken charges:
1
1 C 0.263031
2 C -0.037446
3 C 0.271470
4 C -0.055118
5 O -0.267645
6 O -0.248856
7 O -0.260625
8 O -0.228679
9 C 0.002194
10 H 0.053746
11 H 0.062246
12 H 0.044742
13 C 0.005467
14 H 0.052802
15 H 0.055441
16 H 0.055811
17 H 0.089080
18 H 0.094768
19 C 0.203789
20 C -0.059433
21 C 0.120429
22 C -0.040175
23 C -0.055728
24 C -0.085356
25 H 0.064651
26 H 0.025371
27 H 0.040683
28 H 0.035610
29 H 0.052326
30 H 0.052333
31 H 0.064678
32 H 0.039866
33 H 0.035008
34 H 0.057460
35 O -0.277469
36 O -0.249807
37 C 0.208017
38 C -0.048168
39 C 0.117267
40 C -0.046162
41 C -0.053622
42 C -0.087304
43 H 0.057007
44 H 0.029748
45 H 0.037037
46 H 0.029112
47 H 0.058824
48 H 0.053890
49 H 0.047071
50 H 0.049488
51 H 0.027681
52 H 0.070013
53 O -0.276409
54 O -0.250155
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.263031
2 C 0.057321
3 C 0.271470
4 C 0.033962
5 O -0.267645
6 O -0.248856
7 O -0.260625
8 O -0.228679
9 C 0.162928
13 C 0.169522
19 C 0.203789
20 C 0.057544
21 C 0.213445
22 C 0.049874
23 C 0.019748
24 C 0.007112
35 O -0.277469
36 O -0.249807
37 C 0.208017
38 C 0.067664
39 C 0.208194
40 C 0.030657
41 C 0.024978
42 C 0.010391
53 O -0.276409
54 O -0.250155
Electronic spatial extent (au): <R**2>= 9677.8213
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.9912 Y= -8.1058 Z= -0.0050 Tot= 8.3468
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -140.0398 YY= -156.6742 ZZ= -148.5483
XY= 7.5124 XZ= 4.4452 YZ= -6.9568
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 8.3810 YY= -8.2534 ZZ= -0.1275
XY= 7.5124 XZ= 4.4452 YZ= -6.9568
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 11.8386 YYY= -69.3765 ZZZ= -2.6499 XYY= 23.1146
XXY= -97.4120 XXZ= -5.1353 XZZ= -0.1900 YZZ= -6.4870
YYZ= -19.5225 XYZ= 26.3206
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5439.4650 YYYY= -5121.4189 ZZZZ= -1717.9579 XXXY= 1.9243
XXXZ= 3.4936 YYYX= 91.8830 YYYZ= -114.6931 ZZZX= -3.3362
ZZZY= -26.3533 XXYY= -1801.0118 XXZZ= -1243.8666 YYZZ= -1132.1204
XXYZ= -18.3182 YYXZ= 67.2628 ZZXY= 15.4024
N-N= 2.649754875400D+03 E-N=-8.347984655916D+03 KE= 1.295921015556D+03
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Nov 27 21:52:29 2024, MaxMem= 104857600 cpu: 6.1 elap: 0.5
(Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/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
Analyzing the SCF density
Job title: title
Storage needed: 771354 in NPA, 1020506 in NBO ( 104842480 available)
GSVD: LWork= 160712 too small for GESVD, short by 23970 words or 23970 for optimal perf.
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 C 1 S Cor( 1S) 1.99925 -10.30419
2 C 1 S Val( 2S) 0.76390 -0.11472
3 C 1 S Ryd( 3S) 0.00911 0.89339
4 C 1 px Val( 2p) 0.80246 -0.03876
5 C 1 px Ryd( 3p) 0.01172 0.65939
6 C 1 py Val( 2p) 0.82838 -0.04393
7 C 1 py Ryd( 3p) 0.00967 0.65896
8 C 1 pz Val( 2p) 0.68254 0.05318
9 C 1 pz Ryd( 3p) 0.01048 0.74612
10 C 1 dxy Ryd( 3d) 0.00214 1.91512
11 C 1 dxz Ryd( 3d) 0.00370 1.83819
12 C 1 dyz Ryd( 3d) 0.00375 1.88299
13 C 1 dx2y2 Ryd( 3d) 0.00246 1.64505
14 C 1 dz2 Ryd( 3d) 0.00592 1.93585
15 C 2 S Cor( 1S) 1.99895 -10.24225
16 C 2 S Val( 2S) 0.99142 -0.24060
17 C 2 S Ryd( 3S) 0.00226 1.46577
18 C 2 px Val( 2p) 0.99056 -0.09229
19 C 2 px Ryd( 3p) 0.00353 0.67984
20 C 2 py Val( 2p) 1.07799 -0.09225
21 C 2 py Ryd( 3p) 0.00314 0.84919
22 C 2 pz Val( 2p) 0.92685 -0.08012
23 C 2 pz Ryd( 3p) 0.00336 0.84837
24 C 2 dxy Ryd( 3d) 0.00109 1.92374
25 C 2 dxz Ryd( 3d) 0.00181 1.86659
26 C 2 dyz Ryd( 3d) 0.00158 1.90040
27 C 2 dx2y2 Ryd( 3d) 0.00137 1.85040
28 C 2 dz2 Ryd( 3d) 0.00170 1.87787
29 C 3 S Cor( 1S) 1.99924 -10.31169
30 C 3 S Val( 2S) 0.76847 -0.12333
31 C 3 S Ryd( 3S) 0.00928 0.89969
32 C 3 px Val( 2p) 0.85572 0.00512
33 C 3 px Ryd( 3p) 0.01979 0.70666
34 C 3 py Val( 2p) 0.74402 -0.09081
35 C 3 py Ryd( 3p) 0.00469 0.69039
36 C 3 pz Val( 2p) 0.70067 0.03353
37 C 3 pz Ryd( 3p) 0.00957 0.73679
38 C 3 dxy Ryd( 3d) 0.00336 1.66116
39 C 3 dxz Ryd( 3d) 0.00357 2.03353
40 C 3 dyz Ryd( 3d) 0.00387 1.65307
41 C 3 dx2y2 Ryd( 3d) 0.00194 1.94245
42 C 3 dz2 Ryd( 3d) 0.00502 1.95998
43 C 4 S Cor( 1S) 1.99895 -10.24321
44 C 4 S Val( 2S) 0.99548 -0.24316
45 C 4 S Ryd( 3S) 0.00227 1.46842
46 C 4 px Val( 2p) 0.78347 -0.05603
47 C 4 px Ryd( 3p) 0.00485 0.71024
48 C 4 py Val( 2p) 1.18103 -0.11313
49 C 4 py Ryd( 3p) 0.00154 0.75637
50 C 4 pz Val( 2p) 1.02890 -0.09696
51 C 4 pz Ryd( 3p) 0.00387 0.90235
52 C 4 dxy Ryd( 3d) 0.00162 1.90366
53 C 4 dxz Ryd( 3d) 0.00207 1.86350
54 C 4 dyz Ryd( 3d) 0.00123 1.86371
55 C 4 dx2y2 Ryd( 3d) 0.00117 1.85202
56 C 4 dz2 Ryd( 3d) 0.00127 1.93233
57 O 5 S Cor( 1S) 1.99972 -19.09996
58 O 5 S Val( 2S) 1.62105 -0.95454
59 O 5 S Ryd( 3S) 0.00136 2.19919
60 O 5 px Val( 2p) 1.63164 -0.38209
61 O 5 px Ryd( 3p) 0.00231 1.43830
62 O 5 py Val( 2p) 1.77884 -0.38882
63 O 5 py Ryd( 3p) 0.00187 1.27847
64 O 5 pz Val( 2p) 1.54109 -0.38587
65 O 5 pz Ryd( 3p) 0.00170 1.43795
66 O 5 dxy Ryd( 3d) 0.00071 2.82414
67 O 5 dxz Ryd( 3d) 0.00096 3.03524
68 O 5 dyz Ryd( 3d) 0.00074 2.89986
69 O 5 dx2y2 Ryd( 3d) 0.00100 2.91312
70 O 5 dz2 Ryd( 3d) 0.00125 3.17421
71 O 6 S Cor( 1S) 1.99976 -18.99138
72 O 6 S Val( 2S) 1.69322 -0.95502
73 O 6 S Ryd( 3S) 0.00100 2.17170
74 O 6 px Val( 2p) 1.67811 -0.36364
75 O 6 px Ryd( 3p) 0.00100 1.23540
76 O 6 py Val( 2p) 1.47895 -0.28622
77 O 6 py Ryd( 3p) 0.00076 1.24393
78 O 6 pz Val( 2p) 1.75608 -0.33744
79 O 6 pz Ryd( 3p) 0.00172 1.23629
80 O 6 dxy Ryd( 3d) 0.00162 2.93326
81 O 6 dxz Ryd( 3d) 0.00139 3.23838
82 O 6 dyz Ryd( 3d) 0.00052 2.81168
83 O 6 dx2y2 Ryd( 3d) 0.00095 3.11322
84 O 6 dz2 Ryd( 3d) 0.00103 2.95550
85 O 7 S Cor( 1S) 1.99972 -19.09234
86 O 7 S Val( 2S) 1.62140 -0.94565
87 O 7 S Ryd( 3S) 0.00142 2.19673
88 O 7 px Val( 2p) 1.73717 -0.37841
89 O 7 px Ryd( 3p) 0.00258 1.34002
90 O 7 py Val( 2p) 1.74015 -0.38829
91 O 7 py Ryd( 3p) 0.00220 1.29902
92 O 7 pz Val( 2p) 1.46721 -0.36393
93 O 7 pz Ryd( 3p) 0.00116 1.49359
94 O 7 dxy Ryd( 3d) 0.00114 2.87567
95 O 7 dxz Ryd( 3d) 0.00069 2.98043
96 O 7 dyz Ryd( 3d) 0.00116 3.07050
97 O 7 dx2y2 Ryd( 3d) 0.00095 2.82200
98 O 7 dz2 Ryd( 3d) 0.00084 3.13263
99 O 8 S Cor( 1S) 1.99977 -18.97835
100 O 8 S Val( 2S) 1.69479 -0.94523
101 O 8 S Ryd( 3S) 0.00104 2.14324
102 O 8 px Val( 2p) 1.55113 -0.31116
103 O 8 px Ryd( 3p) 0.00074 1.18211
104 O 8 py Val( 2p) 1.61364 -0.30280
105 O 8 py Ryd( 3p) 0.00117 1.22341
106 O 8 pz Val( 2p) 1.71909 -0.33478
107 O 8 pz Ryd( 3p) 0.00152 1.19909
108 O 8 dxy Ryd( 3d) 0.00088 3.00756
109 O 8 dxz Ryd( 3d) 0.00111 3.15030
110 O 8 dyz Ryd( 3d) 0.00104 3.00250
111 O 8 dx2y2 Ryd( 3d) 0.00130 2.90028
112 O 8 dz2 Ryd( 3d) 0.00137 3.02657
113 C 9 S Cor( 1S) 1.99934 -10.16530
114 C 9 S Val( 2S) 1.10426 -0.25817
115 C 9 S Ryd( 3S) 0.00072 1.32045
116 C 9 px Val( 2p) 1.23569 -0.08931
117 C 9 px Ryd( 3p) 0.00323 0.69937
118 C 9 py Val( 2p) 1.23473 -0.08970
119 C 9 py Ryd( 3p) 0.00395 0.71656
120 C 9 pz Val( 2p) 1.06850 -0.07579
121 C 9 pz Ryd( 3p) 0.00163 0.57230
122 C 9 dxy Ryd( 3d) 0.00045 2.01537
123 C 9 dxz Ryd( 3d) 0.00029 1.87448
124 C 9 dyz Ryd( 3d) 0.00037 1.85441
125 C 9 dx2y2 Ryd( 3d) 0.00027 1.91203
126 C 9 dz2 Ryd( 3d) 0.00065 1.90072
127 H 10 S Val( 1S) 0.76522 0.10879
128 H 10 S Ryd( 2S) 0.00231 0.46894
129 H 10 px Ryd( 2p) 0.00031 1.90117
130 H 10 py Ryd( 2p) 0.00061 2.14121
131 H 10 pz Ryd( 2p) 0.00021 1.85512
132 H 11 S Val( 1S) 0.75048 0.11547
133 H 11 S Ryd( 2S) 0.00164 0.47972
134 H 11 px Ryd( 2p) 0.00068 2.17989
135 H 11 py Ryd( 2p) 0.00023 1.82132
136 H 11 pz Ryd( 2p) 0.00030 1.86456
137 H 12 S Val( 1S) 0.76974 0.10448
138 H 12 S Ryd( 2S) 0.00152 0.51428
139 H 12 px Ryd( 2p) 0.00043 1.98345
140 H 12 py Ryd( 2p) 0.00054 2.11477
141 H 12 pz Ryd( 2p) 0.00016 1.78679
142 C 13 S Cor( 1S) 1.99935 -10.16287
143 C 13 S Val( 2S) 1.10494 -0.25583
144 C 13 S Ryd( 3S) 0.00073 1.31617
145 C 13 px Val( 2p) 1.23956 -0.08698
146 C 13 px Ryd( 3p) 0.00412 0.72614
147 C 13 py Val( 2p) 1.19443 -0.08300
148 C 13 py Ryd( 3p) 0.00207 0.65806
149 C 13 pz Val( 2p) 1.10434 -0.07670
150 C 13 pz Ryd( 3p) 0.00239 0.60579
151 C 13 dxy Ryd( 3d) 0.00037 1.92106
152 C 13 dxz Ryd( 3d) 0.00034 1.90447
153 C 13 dyz Ryd( 3d) 0.00055 1.89604
154 C 13 dx2y2 Ryd( 3d) 0.00040 1.95671
155 C 13 dz2 Ryd( 3d) 0.00036 1.88239
156 H 14 S Val( 1S) 0.76576 0.11099
157 H 14 S Ryd( 2S) 0.00233 0.47189
158 H 14 px Ryd( 2p) 0.00031 1.90572
159 H 14 py Ryd( 2p) 0.00068 2.20747
160 H 14 pz Ryd( 2p) 0.00014 1.78784
161 H 15 S Val( 1S) 0.75642 0.11279
162 H 15 S Ryd( 2S) 0.00153 0.48120
163 H 15 px Ryd( 2p) 0.00042 1.94878
164 H 15 py Ryd( 2p) 0.00033 1.90448
165 H 15 pz Ryd( 2p) 0.00045 2.01270
166 H 16 S Val( 1S) 0.76034 0.11454
167 H 16 S Ryd( 2S) 0.00157 0.46653
168 H 16 px Ryd( 2p) 0.00073 2.23342
169 H 16 py Ryd( 2p) 0.00020 1.79317
170 H 16 pz Ryd( 2p) 0.00022 1.85561
171 H 17 S Val( 1S) 0.73366 0.13511
172 H 17 S Ryd( 2S) 0.00787 0.67357
173 H 17 px Ryd( 2p) 0.00029 1.94062
174 H 17 py Ryd( 2p) 0.00081 2.25781
175 H 17 pz Ryd( 2p) 0.00022 2.04887
176 H 18 S Val( 1S) 0.73005 0.13132
177 H 18 S Ryd( 2S) 0.00437 0.61868
178 H 18 px Ryd( 2p) 0.00046 1.93084
179 H 18 py Ryd( 2p) 0.00076 2.26346
180 H 18 pz Ryd( 2p) 0.00010 2.00145
181 C 19 S Cor( 1S) 1.99926 -10.31737
182 C 19 S Val( 2S) 0.77802 -0.13204
183 C 19 S Ryd( 3S) 0.00853 0.97056
184 C 19 px Val( 2p) 0.82817 0.01415
185 C 19 px Ryd( 3p) 0.02068 0.74431
186 C 19 py Val( 2p) 0.70935 -0.01323
187 C 19 py Ryd( 3p) 0.00698 0.68768
188 C 19 pz Val( 2p) 0.73817 -0.05910
189 C 19 pz Ryd( 3p) 0.00524 0.68762
190 C 19 dxy Ryd( 3d) 0.00400 1.93147
191 C 19 dxz Ryd( 3d) 0.00439 1.75774
192 C 19 dyz Ryd( 3d) 0.00226 1.90451
193 C 19 dx2y2 Ryd( 3d) 0.00458 1.96574
194 C 19 dz2 Ryd( 3d) 0.00245 1.68852
195 C 20 S Cor( 1S) 1.99918 -10.18130
196 C 20 S Val( 2S) 1.06525 -0.25822
197 C 20 S Ryd( 3S) 0.00078 1.49966
198 C 20 px Val( 2p) 1.10411 -0.10358
199 C 20 px Ryd( 3p) 0.00274 0.69424
200 C 20 py Val( 2p) 1.21625 -0.10833
201 C 20 py Ryd( 3p) 0.00320 0.86021
202 C 20 pz Val( 2p) 1.16856 -0.10149
203 C 20 pz Ryd( 3p) 0.00243 0.70974
204 C 20 dxy Ryd( 3d) 0.00069 1.91145
205 C 20 dxz Ryd( 3d) 0.00060 1.90383
206 C 20 dyz Ryd( 3d) 0.00061 2.10175
207 C 20 dx2y2 Ryd( 3d) 0.00063 1.89408
208 C 20 dz2 Ryd( 3d) 0.00049 1.73351
209 C 21 S Cor( 1S) 1.99916 -10.25103
210 C 21 S Val( 2S) 1.02710 -0.26028
211 C 21 S Ryd( 3S) 0.00175 1.33543
212 C 21 px Val( 2p) 0.78640 -0.05401
213 C 21 px Ryd( 3p) 0.00463 0.63583
214 C 21 py Val( 2p) 1.10513 -0.10162
215 C 21 py Ryd( 3p) 0.00430 0.81421
216 C 21 pz Val( 2p) 1.13181 -0.10573
217 C 21 pz Ryd( 3p) 0.00266 0.69969
218 C 21 dxy Ryd( 3d) 0.00142 1.80901
219 C 21 dxz Ryd( 3d) 0.00157 1.90080
220 C 21 dyz Ryd( 3d) 0.00065 1.83080
221 C 21 dx2y2 Ryd( 3d) 0.00178 1.91470
222 C 21 dz2 Ryd( 3d) 0.00116 1.86806
223 C 22 S Cor( 1S) 1.99928 -10.17391
224 C 22 S Val( 2S) 1.03503 -0.23520
225 C 22 S Ryd( 3S) 0.00072 1.44451
226 C 22 px Val( 2p) 1.14336 -0.08207
227 C 22 px Ryd( 3p) 0.00315 0.74632
228 C 22 py Val( 2p) 1.22173 -0.09212
229 C 22 py Ryd( 3p) 0.00501 0.81273
230 C 22 pz Val( 2p) 1.03079 -0.06864
231 C 22 pz Ryd( 3p) 0.00221 0.65206
232 C 22 dxy Ryd( 3d) 0.00036 1.79252
233 C 22 dxz Ryd( 3d) 0.00085 1.90388
234 C 22 dyz Ryd( 3d) 0.00061 1.81783
235 C 22 dx2y2 Ryd( 3d) 0.00071 2.09015
236 C 22 dz2 Ryd( 3d) 0.00075 1.94990
237 C 23 S Cor( 1S) 1.99926 -10.18027
238 C 23 S Val( 2S) 1.04226 -0.25028
239 C 23 S Ryd( 3S) 0.00088 1.42616
240 C 23 px Val( 2p) 1.18762 -0.10046
241 C 23 px Ryd( 3p) 0.00321 0.76825
242 C 23 py Val( 2p) 1.06561 -0.08656
243 C 23 py Ryd( 3p) 0.00165 0.61897
244 C 23 pz Val( 2p) 1.16103 -0.09723
245 C 23 pz Ryd( 3p) 0.00366 0.71410
246 C 23 dxy Ryd( 3d) 0.00081 1.86299
247 C 23 dxz Ryd( 3d) 0.00037 1.84439
248 C 23 dyz Ryd( 3d) 0.00069 1.83290
249 C 23 dx2y2 Ryd( 3d) 0.00062 1.95700
250 C 23 dz2 Ryd( 3d) 0.00074 2.00586
251 C 24 S Cor( 1S) 1.99926 -10.17077
252 C 24 S Val( 2S) 1.03109 -0.23342
253 C 24 S Ryd( 3S) 0.00076 1.46566
254 C 24 px Val( 2p) 1.23542 -0.09406
255 C 24 px Ryd( 3p) 0.00395 0.84228
256 C 24 py Val( 2p) 1.06725 -0.07468
257 C 24 py Ryd( 3p) 0.00242 0.68138
258 C 24 pz Val( 2p) 1.10581 -0.08063
259 C 24 pz Ryd( 3p) 0.00302 0.68983
260 C 24 dxy Ryd( 3d) 0.00053 1.92099
261 C 24 dxz Ryd( 3d) 0.00060 1.96209
262 C 24 dyz Ryd( 3d) 0.00074 1.88043
263 C 24 dx2y2 Ryd( 3d) 0.00078 1.92893
264 C 24 dz2 Ryd( 3d) 0.00067 1.88860
265 H 25 S Val( 1S) 0.72297 0.13856
266 H 25 S Ryd( 2S) 0.00298 0.52085
267 H 25 px Ryd( 2p) 0.00025 1.84887
268 H 25 py Ryd( 2p) 0.00061 2.10772
269 H 25 pz Ryd( 2p) 0.00031 2.02659
270 H 26 S Val( 1S) 0.77666 0.09990
271 H 26 S Ryd( 2S) 0.00224 0.46855
272 H 26 px Ryd( 2p) 0.00073 2.23160
273 H 26 py Ryd( 2p) 0.00020 1.89229
274 H 26 pz Ryd( 2p) 0.00021 1.83245
275 H 27 S Val( 1S) 0.80119 0.06439
276 H 27 S Ryd( 2S) 0.00264 0.49276
277 H 27 px Ryd( 2p) 0.00032 1.90250
278 H 27 py Ryd( 2p) 0.00022 1.84162
279 H 27 pz Ryd( 2p) 0.00069 2.12093
280 H 28 S Val( 1S) 0.76766 0.08917
281 H 28 S Ryd( 2S) 0.00222 0.45959
282 H 28 px Ryd( 2p) 0.00079 2.24115
283 H 28 py Ryd( 2p) 0.00018 1.83062
284 H 28 pz Ryd( 2p) 0.00018 1.85016
285 H 29 S Val( 1S) 0.75731 0.08581
286 H 29 S Ryd( 2S) 0.00157 0.49565
287 H 29 px Ryd( 2p) 0.00033 1.91534
288 H 29 py Ryd( 2p) 0.00047 2.05353
289 H 29 pz Ryd( 2p) 0.00042 1.99452
290 H 30 S Val( 1S) 0.77381 0.09290
291 H 30 S Ryd( 2S) 0.00142 0.41866
292 H 30 px Ryd( 2p) 0.00015 1.77978
293 H 30 py Ryd( 2p) 0.00075 2.21902
294 H 30 pz Ryd( 2p) 0.00026 1.82933
295 H 31 S Val( 1S) 0.73570 0.14413
296 H 31 S Ryd( 2S) 0.00359 0.53610
297 H 31 px Ryd( 2p) 0.00021 1.86051
298 H 31 py Ryd( 2p) 0.00087 2.34122
299 H 31 pz Ryd( 2p) 0.00014 1.81792
300 H 32 S Val( 1S) 0.76681 0.10006
301 H 32 S Ryd( 2S) 0.00242 0.45710
302 H 32 px Ryd( 2p) 0.00028 1.89915
303 H 32 py Ryd( 2p) 0.00015 1.80619
304 H 32 pz Ryd( 2p) 0.00069 2.21014
305 H 33 S Val( 1S) 0.75674 0.11521
306 H 33 S Ryd( 2S) 0.00180 0.46321
307 H 33 px Ryd( 2p) 0.00045 2.03925
308 H 33 py Ryd( 2p) 0.00031 1.93105
309 H 33 pz Ryd( 2p) 0.00038 1.99236
310 H 34 S Val( 1S) 0.76424 0.11726
311 H 34 S Ryd( 2S) 0.00361 0.62335
312 H 34 px Ryd( 2p) 0.00068 2.27975
313 H 34 py Ryd( 2p) 0.00024 1.86597
314 H 34 pz Ryd( 2p) 0.00020 1.85972
315 O 35 S Cor( 1S) 1.99972 -19.10595
316 O 35 S Val( 2S) 1.61764 -0.95497
317 O 35 S Ryd( 3S) 0.00135 2.13204
318 O 35 px Val( 2p) 1.62823 -0.38325
319 O 35 px Ryd( 3p) 0.00190 1.47549
320 O 35 py Val( 2p) 1.61528 -0.38837
321 O 35 py Ryd( 3p) 0.00115 1.36406
322 O 35 pz Val( 2p) 1.72491 -0.39294
323 O 35 pz Ryd( 3p) 0.00177 1.27483
324 O 35 dxy Ryd( 3d) 0.00083 2.96418
325 O 35 dxz Ryd( 3d) 0.00072 2.86534
326 O 35 dyz Ryd( 3d) 0.00080 3.04002
327 O 35 dx2y2 Ryd( 3d) 0.00127 3.05391
328 O 35 dz2 Ryd( 3d) 0.00082 2.85707
329 O 36 S Cor( 1S) 1.99974 -18.99342
330 O 36 S Val( 2S) 1.69129 -0.95839
331 O 36 S Ryd( 3S) 0.00091 2.14226
332 O 36 px Val( 2p) 1.66287 -0.37295
333 O 36 px Ryd( 3p) 0.00089 1.29344
334 O 36 py Val( 2p) 1.68051 -0.32282
335 O 36 py Ryd( 3p) 0.00165 1.30501
336 O 36 pz Val( 2p) 1.57947 -0.30247
337 O 36 pz Ryd( 3p) 0.00110 1.23500
338 O 36 dxy Ryd( 3d) 0.00154 3.15653
339 O 36 dxz Ryd( 3d) 0.00167 3.00334
340 O 36 dyz Ryd( 3d) 0.00029 2.80061
341 O 36 dx2y2 Ryd( 3d) 0.00139 3.17917
342 O 36 dz2 Ryd( 3d) 0.00046 2.91070
343 C 37 S Cor( 1S) 1.99927 -10.31655
344 C 37 S Val( 2S) 0.77309 -0.12779
345 C 37 S Ryd( 3S) 0.00818 0.97805
346 C 37 px Val( 2p) 0.78711 -0.05866
347 C 37 px Ryd( 3p) 0.00642 0.72396
348 C 37 py Val( 2p) 0.77929 0.01427
349 C 37 py Ryd( 3p) 0.01851 0.74402
350 C 37 pz Val( 2p) 0.71453 -0.00947
351 C 37 pz Ryd( 3p) 0.00733 0.67038
352 C 37 dxy Ryd( 3d) 0.00474 1.83659
353 C 37 dxz Ryd( 3d) 0.00243 1.90277
354 C 37 dyz Ryd( 3d) 0.00405 1.94104
355 C 37 dx2y2 Ryd( 3d) 0.00226 1.82381
356 C 37 dz2 Ryd( 3d) 0.00429 1.73924
357 C 38 S Cor( 1S) 1.99919 -10.18854
358 C 38 S Val( 2S) 1.06642 -0.26506
359 C 38 S Ryd( 3S) 0.00080 1.49433
360 C 38 px Val( 2p) 1.16431 -0.11047
361 C 38 px Ryd( 3p) 0.00269 0.66695
362 C 38 py Val( 2p) 1.10935 -0.10473
363 C 38 py Ryd( 3p) 0.00239 0.70435
364 C 38 pz Val( 2p) 1.21010 -0.11409
365 C 38 pz Ryd( 3p) 0.00290 0.83302
366 C 38 dxy Ryd( 3d) 0.00071 1.89337
367 C 38 dxz Ryd( 3d) 0.00059 2.05279
368 C 38 dyz Ryd( 3d) 0.00073 1.91456
369 C 38 dx2y2 Ryd( 3d) 0.00043 1.80826
370 C 38 dz2 Ryd( 3d) 0.00050 1.79402
371 C 39 S Cor( 1S) 1.99916 -10.24797
372 C 39 S Val( 2S) 1.02741 -0.25689
373 C 39 S Ryd( 3S) 0.00172 1.33539
374 C 39 px Val( 2p) 1.17148 -0.10543
375 C 39 px Ryd( 3p) 0.00255 0.72865
376 C 39 py Val( 2p) 0.72946 -0.04494
377 C 39 py Ryd( 3p) 0.00456 0.60606
378 C 39 pz Val( 2p) 1.12140 -0.10077
379 C 39 pz Ryd( 3p) 0.00447 0.82217
380 C 39 dxy Ryd( 3d) 0.00133 1.79348
381 C 39 dxz Ryd( 3d) 0.00051 1.82863
382 C 39 dyz Ryd( 3d) 0.00148 1.79134
383 C 39 dx2y2 Ryd( 3d) 0.00193 1.96108
384 C 39 dz2 Ryd( 3d) 0.00134 1.97732
385 C 40 S Cor( 1S) 1.99929 -10.18382
386 C 40 S Val( 2S) 1.03562 -0.24431
387 C 40 S Ryd( 3S) 0.00068 1.43335
388 C 40 px Val( 2p) 1.08866 -0.08343
389 C 40 px Ryd( 3p) 0.00248 0.66475
390 C 40 py Val( 2p) 1.10088 -0.08659
391 C 40 py Ryd( 3p) 0.00223 0.69532
392 C 40 pz Val( 2p) 1.20414 -0.09850
393 C 40 pz Ryd( 3p) 0.00485 0.80652
394 C 40 dxy Ryd( 3d) 0.00101 1.97926
395 C 40 dxz Ryd( 3d) 0.00050 1.79459
396 C 40 dyz Ryd( 3d) 0.00041 1.78169
397 C 40 dx2y2 Ryd( 3d) 0.00061 1.84496
398 C 40 dz2 Ryd( 3d) 0.00078 2.07834
399 C 41 S Cor( 1S) 1.99925 -10.17376
400 C 41 S Val( 2S) 1.04209 -0.24394
401 C 41 S Ryd( 3S) 0.00089 1.43918
402 C 41 px Val( 2p) 1.20406 -0.09354
403 C 41 px Ryd( 3p) 0.00427 0.78127
404 C 41 py Val( 2p) 1.15222 -0.09202
405 C 41 py Ryd( 3p) 0.00290 0.71938
406 C 41 pz Val( 2p) 1.05931 -0.07975
407 C 41 pz Ryd( 3p) 0.00172 0.62675
408 C 41 dxy Ryd( 3d) 0.00042 1.84184
409 C 41 dxz Ryd( 3d) 0.00063 1.82021
410 C 41 dyz Ryd( 3d) 0.00084 1.88232
411 C 41 dx2y2 Ryd( 3d) 0.00058 2.04335
412 C 41 dz2 Ryd( 3d) 0.00075 1.96065
413 C 42 S Cor( 1S) 1.99926 -10.16691
414 C 42 S Val( 2S) 1.03178 -0.23122
415 C 42 S Ryd( 3S) 0.00078 1.47249
416 C 42 px Val( 2p) 1.09451 -0.07458
417 C 42 px Ryd( 3p) 0.00277 0.67312
418 C 42 py Val( 2p) 1.24715 -0.09469
419 C 42 py Ryd( 3p) 0.00486 0.87214
420 C 42 pz Val( 2p) 1.07274 -0.07381
421 C 42 pz Ryd( 3p) 0.00223 0.68631
422 C 42 dxy Ryd( 3d) 0.00061 2.00323
423 C 42 dxz Ryd( 3d) 0.00070 1.84801
424 C 42 dyz Ryd( 3d) 0.00057 1.93976
425 C 42 dx2y2 Ryd( 3d) 0.00058 1.88700
426 C 42 dz2 Ryd( 3d) 0.00083 1.92182
427 H 43 S Val( 1S) 0.73603 0.11869
428 H 43 S Ryd( 2S) 0.00229 0.45402
429 H 43 px Ryd( 2p) 0.00026 1.92420
430 H 43 py Ryd( 2p) 0.00036 1.90892
431 H 43 pz Ryd( 2p) 0.00050 2.07823
432 H 44 S Val( 1S) 0.77432 0.09513
433 H 44 S Ryd( 2S) 0.00233 0.46162
434 H 44 px Ryd( 2p) 0.00035 1.95221
435 H 44 py Ryd( 2p) 0.00056 2.09779
436 H 44 pz Ryd( 2p) 0.00021 1.88303
437 H 45 S Val( 1S) 0.80350 0.06493
438 H 45 S Ryd( 2S) 0.00271 0.49494
439 H 45 px Ryd( 2p) 0.00084 2.25040
440 H 45 py Ryd( 2p) 0.00016 1.78127
441 H 45 pz Ryd( 2p) 0.00022 1.84097
442 H 46 S Val( 1S) 0.77212 0.09011
443 H 46 S Ryd( 2S) 0.00219 0.46404
444 H 46 px Ryd( 2p) 0.00022 1.90072
445 H 46 py Ryd( 2p) 0.00074 2.21169
446 H 46 pz Ryd( 2p) 0.00018 1.83030
447 H 47 S Val( 1S) 0.75348 0.08465
448 H 47 S Ryd( 2S) 0.00158 0.48796
449 H 47 px Ryd( 2p) 0.00054 2.05404
450 H 47 py Ryd( 2p) 0.00023 1.85202
451 H 47 pz Ryd( 2p) 0.00046 2.02749
452 H 48 S Val( 1S) 0.77219 0.09785
453 H 48 S Ryd( 2S) 0.00143 0.42233
454 H 48 px Ryd( 2p) 0.00029 1.86052
455 H 48 py Ryd( 2p) 0.00010 1.74730
456 H 48 pz Ryd( 2p) 0.00077 2.23461
457 H 49 S Val( 1S) 0.75888 0.11018
458 H 49 S Ryd( 2S) 0.00189 0.46064
459 H 49 px Ryd( 2p) 0.00016 1.80789
460 H 49 py Ryd( 2p) 0.00018 1.82474
461 H 49 pz Ryd( 2p) 0.00080 2.29838
462 H 50 S Val( 1S) 0.75254 0.12320
463 H 50 S Ryd( 2S) 0.00398 0.54169
464 H 50 px Ryd( 2p) 0.00082 2.31274
465 H 50 py Ryd( 2p) 0.00018 1.85829
466 H 50 pz Ryd( 2p) 0.00013 1.81653
467 H 51 S Val( 1S) 0.76015 0.11305
468 H 51 S Ryd( 2S) 0.00180 0.46432
469 H 51 px Ryd( 2p) 0.00026 1.89020
470 H 51 py Ryd( 2p) 0.00057 2.14217
471 H 51 pz Ryd( 2p) 0.00030 1.93542
472 H 52 S Val( 1S) 0.74651 0.13794
473 H 52 S Ryd( 2S) 0.00450 0.65017
474 H 52 px Ryd( 2p) 0.00048 1.99329
475 H 52 py Ryd( 2p) 0.00057 2.16963
476 H 52 pz Ryd( 2p) 0.00017 1.86443
477 O 53 S Cor( 1S) 1.99972 -19.10375
478 O 53 S Val( 2S) 1.61533 -0.95177
479 O 53 S Ryd( 3S) 0.00135 2.12859
480 O 53 px Val( 2p) 1.78094 -0.39733
481 O 53 px Ryd( 3p) 0.00199 1.28633
482 O 53 py Val( 2p) 1.57041 -0.37339
483 O 53 py Ryd( 3p) 0.00161 1.50415
484 O 53 pz Val( 2p) 1.61615 -0.38849
485 O 53 pz Ryd( 3p) 0.00119 1.35521
486 O 53 dxy Ryd( 3d) 0.00070 2.86554
487 O 53 dxz Ryd( 3d) 0.00091 2.99069
488 O 53 dyz Ryd( 3d) 0.00072 3.00316
489 O 53 dx2y2 Ryd( 3d) 0.00106 2.95848
490 O 53 dz2 Ryd( 3d) 0.00106 2.98460
491 O 54 S Cor( 1S) 1.99975 -18.99050
492 O 54 S Val( 2S) 1.69156 -0.95705
493 O 54 S Ryd( 3S) 0.00095 2.12504
494 O 54 px Val( 2p) 1.61709 -0.30434
495 O 54 px Ryd( 3p) 0.00131 1.30641
496 O 54 py Val( 2p) 1.60928 -0.36599
497 O 54 py Ryd( 3p) 0.00085 1.22900
498 O 54 pz Val( 2p) 1.69108 -0.32181
499 O 54 pz Ryd( 3p) 0.00170 1.23790
500 O 54 dxy Ryd( 3d) 0.00156 3.02595
501 O 54 dxz Ryd( 3d) 0.00035 2.79421
502 O 54 dyz Ryd( 3d) 0.00150 3.15011
503 O 54 dx2y2 Ryd( 3d) 0.00120 3.16640
504 O 54 dz2 Ryd( 3d) 0.00078 2.91441
WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2
1 low occupancy (<1.9990e) core orbital found on C 4
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
C 1 0.86452 1.99925 3.07728 0.05895 5.13548
C 2 -0.00562 1.99895 3.98682 0.01984 6.00562
C 3 0.87078 1.99924 3.06888 0.06110 5.12922
C 4 -0.00770 1.99895 3.98888 0.01987 6.00770
O 5 -0.58425 1.99972 6.57262 0.01191 8.58425
O 6 -0.61610 1.99976 6.60636 0.00998 8.61610
O 7 -0.57780 1.99972 6.56594 0.01215 8.57780
O 8 -0.58861 1.99977 6.57865 0.01019 8.58861
C 9 -0.65409 1.99934 4.64318 0.01156 6.65409
H 10 0.23133 0.00000 0.76522 0.00344 0.76867
H 11 0.24668 0.00000 0.75048 0.00284 0.75332
H 12 0.22761 0.00000 0.76974 0.00266 0.77239
C 13 -0.65393 1.99935 4.64327 0.01132 6.65393
H 14 0.23077 0.00000 0.76576 0.00347 0.76923
H 15 0.24084 0.00000 0.75642 0.00274 0.75916
H 16 0.23695 0.00000 0.76034 0.00272 0.76305
H 17 0.25716 0.00000 0.73366 0.00918 0.74284
H 18 0.26426 0.00000 0.73005 0.00569 0.73574
C 19 0.88790 1.99926 3.05372 0.05912 5.11210
C 20 -0.56553 1.99918 4.55417 0.01218 6.56553
C 21 -0.06951 1.99916 4.05043 0.01992 6.06951
C 22 -0.44456 1.99928 4.43092 0.01436 6.44456
C 23 -0.46841 1.99926 4.45652 0.01263 6.46841
C 24 -0.45231 1.99926 4.43957 0.01347 6.45231
H 25 0.27288 0.00000 0.72297 0.00415 0.72712
H 26 0.21997 0.00000 0.77666 0.00337 0.78003
H 27 0.19495 0.00000 0.80119 0.00386 0.80505
H 28 0.22897 0.00000 0.76766 0.00337 0.77103
H 29 0.23989 0.00000 0.75731 0.00280 0.76011
H 30 0.22361 0.00000 0.77381 0.00258 0.77639
H 31 0.25950 0.00000 0.73570 0.00480 0.74050
H 32 0.22965 0.00000 0.76681 0.00354 0.77035
H 33 0.24033 0.00000 0.75674 0.00293 0.75967
H 34 0.23104 0.00000 0.76424 0.00472 0.76896
O 35 -0.59639 1.99972 6.58606 0.01061 8.59639
O 36 -0.62377 1.99974 6.61413 0.00990 8.62377
C 37 0.88851 1.99927 3.05401 0.05821 5.11149
C 38 -0.56112 1.99919 4.55019 0.01174 6.56112
C 39 -0.06881 1.99916 4.04975 0.01989 6.06881
C 40 -0.44213 1.99929 4.42930 0.01354 6.44213
C 41 -0.46995 1.99925 4.45768 0.01301 6.46995
C 42 -0.45938 1.99926 4.44618 0.01394 6.45938
H 43 0.26056 0.00000 0.73603 0.00341 0.73944
H 44 0.22222 0.00000 0.77432 0.00346 0.77778
H 45 0.19257 0.00000 0.80350 0.00393 0.80743
H 46 0.22455 0.00000 0.77212 0.00333 0.77545
H 47 0.24371 0.00000 0.75348 0.00281 0.75629
H 48 0.22523 0.00000 0.77219 0.00258 0.77477
H 49 0.23809 0.00000 0.75888 0.00303 0.76191
H 50 0.24235 0.00000 0.75254 0.00512 0.75765
H 51 0.23692 0.00000 0.76015 0.00293 0.76308
H 52 0.24777 0.00000 0.74651 0.00572 0.75223
O 53 -0.59314 1.99972 6.58283 0.01060 8.59314
O 54 -0.61895 1.99975 6.60902 0.01019 8.61895
=======================================================================
* Total * -0.00000 51.98380 147.38081 0.63538 200.00000
Natural Population
--------------------------------------------------------
Core 51.98380 ( 99.9689% of 52)
Valence 147.38081 ( 99.5816% of 148)
Natural Minimal Basis 199.36462 ( 99.6823% of 200)
Natural Rydberg Basis 0.63538 ( 0.3177% of 200)
--------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
C 1 [core]2S( 0.76)2p( 2.31)3S( 0.01)3p( 0.03)3d( 0.02)
C 2 [core]2S( 0.99)2p( 3.00)3p( 0.01)3d( 0.01)
C 3 [core]2S( 0.77)2p( 2.30)3S( 0.01)3p( 0.03)3d( 0.02)
C 4 [core]2S( 1.00)2p( 2.99)3p( 0.01)3d( 0.01)
O 5 [core]2S( 1.62)2p( 4.95)3p( 0.01)
O 6 [core]2S( 1.69)2p( 4.91)3d( 0.01)
O 7 [core]2S( 1.62)2p( 4.94)3p( 0.01)
O 8 [core]2S( 1.69)2p( 4.88)3d( 0.01)
C 9 [core]2S( 1.10)2p( 3.54)3p( 0.01)
H 10 1S( 0.77)
H 11 1S( 0.75)
H 12 1S( 0.77)
C 13 [core]2S( 1.10)2p( 3.54)3p( 0.01)
H 14 1S( 0.77)
H 15 1S( 0.76)
H 16 1S( 0.76)
H 17 1S( 0.73)2S( 0.01)
H 18 1S( 0.73)
C 19 [core]2S( 0.78)2p( 2.28)3S( 0.01)3p( 0.03)3d( 0.02)
C 20 [core]2S( 1.07)2p( 3.49)3p( 0.01)
C 21 [core]2S( 1.03)2p( 3.02)3p( 0.01)3d( 0.01)
C 22 [core]2S( 1.04)2p( 3.40)3p( 0.01)
C 23 [core]2S( 1.04)2p( 3.41)3p( 0.01)
C 24 [core]2S( 1.03)2p( 3.41)3p( 0.01)
H 25 1S( 0.72)
H 26 1S( 0.78)
H 27 1S( 0.80)
H 28 1S( 0.77)
H 29 1S( 0.76)
H 30 1S( 0.77)
H 31 1S( 0.74)
H 32 1S( 0.77)
H 33 1S( 0.76)
H 34 1S( 0.76)
O 35 [core]2S( 1.62)2p( 4.97)
O 36 [core]2S( 1.69)2p( 4.92)3d( 0.01)
C 37 [core]2S( 0.77)2p( 2.28)3S( 0.01)3p( 0.03)3d( 0.02)
C 38 [core]2S( 1.07)2p( 3.48)3p( 0.01)
C 39 [core]2S( 1.03)2p( 3.02)3p( 0.01)3d( 0.01)
C 40 [core]2S( 1.04)2p( 3.39)3p( 0.01)
C 41 [core]2S( 1.04)2p( 3.42)3p( 0.01)
C 42 [core]2S( 1.03)2p( 3.41)3p( 0.01)
H 43 1S( 0.74)
H 44 1S( 0.77)
H 45 1S( 0.80)
H 46 1S( 0.77)
H 47 1S( 0.75)
H 48 1S( 0.77)
H 49 1S( 0.76)
H 50 1S( 0.75)
H 51 1S( 0.76)
H 52 1S( 0.75)
O 53 [core]2S( 1.62)2p( 4.97)
O 54 [core]2S( 1.69)2p( 4.92)3d( 0.01)
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) 1.90 196.07312 3.92688 26 61 0 13 12 7 0.74
2(2) 1.90 196.20300 3.79700 26 62 0 12 14 8 0.15
3(3) 1.90 195.32777 4.67223 26 63 0 11 12 8 1.01
4(4) 1.90 195.93468 4.06532 26 62 0 12 13 8 0.15
5(5) 1.90 195.32777 4.67223 26 63 0 11 12 8 1.01
6(6) 1.90 195.93468 4.06532 26 62 0 12 13 8 0.15
7(7) 1.90 195.32777 4.67223 26 63 0 11 12 8 1.01
8(8) 1.90 195.93468 4.06532 26 62 0 12 13 8 0.15
9(9) 1.90 195.32777 4.67223 26 63 0 11 12 8 1.01
10(1) 1.80 197.27370 2.72630 26 58 0 16 1 6 0.15
11(2) 1.80 197.27370 2.72630 26 58 0 16 1 6 0.15
12(1) 1.70 197.27408 2.72592 26 58 0 16 0 6 0.15
13(2) 1.70 197.27408 2.72592 26 58 0 16 0 6 0.15
14(1) 1.60 197.27408 2.72592 26 58 0 16 0 6 0.15
15(2) 1.60 197.27408 2.72592 26 58 0 16 0 6 0.15
16(1) 1.50 197.27408 2.72592 26 58 0 16 0 6 0.15
17(2) 1.50 197.27408 2.72592 26 58 0 16 0 6 0.15
18(1) 1.70 197.27408 2.72592 26 58 0 16 0 6 0.15
-----------------------------------------------------------------------------
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 4
--------------------------------------------------------
Core 51.98381 ( 99.969% of 52)
Valence Lewis 145.29027 ( 98.169% of 148)
================== ============================
Total Lewis 197.27408 ( 98.637% of 200)
-----------------------------------------------------
Valence non-Lewis 2.25891 ( 1.129% of 200)
Rydberg non-Lewis 0.46702 ( 0.234% of 200)
================== ============================
Total non-Lewis 2.72592 ( 1.363% of 200)
--------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.98379) BD ( 1) C 1 - C 4
( 47.65%) 0.6903* C 1 s( 38.74%)p 1.58( 61.19%)d 0.00( 0.07%)
0.0001 0.6213 -0.0374 0.4818 -0.0182
-0.5832 0.0131 0.1974 0.0112 -0.0201
0.0044 -0.0028 -0.0019 -0.0147
( 52.35%) 0.7235* C 4 s( 26.62%)p 2.75( 73.31%)d 0.00( 0.07%)
0.0001 0.5159 -0.0067 -0.4997 -0.0124
0.6663 -0.0031 -0.1977 0.0149 -0.0188
0.0079 -0.0102 -0.0065 -0.0102
2. (1.99190) BD ( 1) C 1 - O 7
( 29.94%) 0.5472* C 1 s( 27.39%)p 2.64( 72.28%)d 0.01( 0.33%)
-0.0001 0.5232 0.0108 0.0048 -0.0240
0.2905 0.0405 -0.7973 -0.0230 0.0077
-0.0077 -0.0257 -0.0023 0.0498
( 70.06%) 0.8370* O 7 s( 33.03%)p 2.03( 66.89%)d 0.00( 0.07%)
-0.0001 0.5747 0.0036 -0.0535 -0.0076
-0.2574 0.0074 0.7744 0.0086 -0.0019
0.0039 -0.0200 -0.0056 0.0172
3. (1.99462) BD ( 1) C 1 - O 8
( 33.14%) 0.5757* C 1 s( 33.22%)p 2.00( 66.60%)d 0.01( 0.18%)
-0.0003 0.5740 0.0524 -0.4328 -0.0452
0.4344 0.0339 0.5351 0.0202 -0.0188
-0.0263 0.0271 0.0013 0.0039
( 66.86%) 0.8177* O 8 s( 43.57%)p 1.29( 56.34%)d 0.00( 0.09%)
0.0000 0.6598 0.0178 0.5347 0.0123
-0.2429 -0.0066 -0.4670 -0.0139 -0.0116
-0.0225 0.0132 0.0086 0.0027
4. (1.98933) BD ( 2) C 1 - O 8
( 31.31%) 0.5596* C 1 s( 0.46%)p99.99( 98.99%)d 1.20( 0.55%)
0.0000 -0.0671 -0.0082 0.7577 -0.0143
0.6171 -0.0226 0.1847 -0.0144 -0.0063
0.0295 0.0381 -0.0527 0.0190
( 68.69%) 0.8288* O 8 s( 0.51%)p99.99( 99.33%)d 0.31( 0.16%)
-0.0000 -0.0713 -0.0010 0.6501 0.0043
0.7022 0.0053 0.2784 0.0037 0.0058
-0.0098 -0.0226 0.0288 -0.0105
5. (1.98332) BD ( 1) C 2 - C 3
( 51.77%) 0.7195* C 2 s( 26.59%)p 2.76( 73.35%)d 0.00( 0.07%)
0.0001 0.5156 -0.0062 0.7711 0.0092
-0.1149 -0.0044 0.3539 -0.0169 -0.0057
0.0190 -0.0028 0.0160 -0.0048
( 48.23%) 0.6944* C 3 s( 39.36%)p 1.54( 60.58%)d 0.00( 0.06%)
0.0001 0.6263 -0.0363 -0.6913 0.0239
0.1437 -0.0018 -0.3265 -0.0090 -0.0067
0.0125 -0.0003 0.0172 -0.0114
6. (1.98031) BD ( 1) C 2 - O 7
( 30.78%) 0.5548* C 2 s( 18.19%)p 4.48( 81.51%)d 0.02( 0.30%)
-0.0002 0.4260 0.0216 -0.4879 -0.0270
0.4677 0.0298 0.5972 -0.0076 -0.0229
-0.0324 0.0341 0.0008 0.0160
( 69.22%) 0.8320* O 7 s( 28.74%)p 2.48( 71.19%)d 0.00( 0.07%)
-0.0001 0.5361 -0.0001 0.4562 -0.0066
-0.4777 0.0070 -0.5248 -0.0082 -0.0206
-0.0101 0.0101 -0.0041 -0.0077
7. (1.97999) BD ( 1) C 2 - C 13
( 51.74%) 0.7193* C 2 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.04%)
-0.0001 0.5504 0.0178 0.0242 -0.0176
0.4333 -0.0049 -0.7125 0.0106 0.0016
-0.0013 -0.0165 -0.0038 0.0091
( 48.26%) 0.6947* C 13 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.05%)
0.0005 0.5335 0.0165 -0.0192 -0.0128
-0.4184 -0.0056 0.7341 0.0076 0.0004
-0.0009 -0.0163 -0.0045 0.0132
8. (1.96037) BD ( 1) C 2 - H 18
( 63.66%) 0.7979* C 2 s( 24.93%)p 3.01( 75.04%)d 0.00( 0.03%)
0.0002 -0.4989 0.0184 0.4051 0.0078
0.7600 -0.0114 0.0912 0.0158 -0.0100
-0.0006 0.0025 0.0118 0.0101
( 36.34%) 0.6029* H 18 s( 99.87%)p 0.00( 0.13%)
-0.9993 0.0074 -0.0187 -0.0304 -0.0045
9. (1.99219) BD ( 1) C 3 - O 5
( 29.88%) 0.5466* C 3 s( 27.18%)p 2.67( 72.50%)d 0.01( 0.32%)
-0.0001 0.5212 0.0119 0.0385 0.0397
-0.2181 -0.0082 0.8204 0.0357 0.0011
-0.0054 -0.0213 -0.0078 0.0518
( 70.12%) 0.8374* O 5 s( 33.45%)p 1.99( 66.47%)d 0.00( 0.07%)
-0.0001 0.5784 0.0035 0.0124 0.0112
0.1911 0.0018 -0.7924 -0.0059 -0.0022
0.0099 -0.0101 -0.0004 0.0231
10. (1.99435) BD ( 1) C 3 - O 6
( 32.98%) 0.5742* C 3 s( 33.17%)p 2.01( 66.65%)d 0.01( 0.18%)
-0.0003 0.5735 0.0527 0.7163 0.0593
0.0958 -0.0023 -0.3749 -0.0135 0.0080
-0.0311 -0.0013 0.0265 -0.0106
( 67.02%) 0.8187* O 6 s( 44.20%)p 1.26( 55.71%)d 0.00( 0.09%)
0.0000 0.6646 0.0169 -0.6315 -0.0153
-0.0039 -0.0020 0.3974 0.0116 0.0020
-0.0237 -0.0000 0.0173 -0.0035
11. (1.98892) BD ( 2) C 3 - O 6
( 30.24%) 0.5499* C 3 s( 0.11%)p99.99( 99.33%)d 5.33( 0.57%)
0.0000 -0.0326 -0.0007 0.0405 0.0026
0.9570 -0.0319 0.2733 -0.0048 0.0614
0.0162 -0.0358 -0.0022 -0.0188
( 69.76%) 0.8352* O 6 s( 0.10%)p99.99( 99.74%)d 1.47( 0.15%)
-0.0000 -0.0321 -0.0011 0.1174 0.0039
0.9598 0.0058 0.2499 -0.0006 -0.0327
-0.0062 0.0179 -0.0012 0.0093
12. (1.98083) BD ( 1) C 4 - O 5
( 30.27%) 0.5502* C 4 s( 17.97%)p 4.55( 81.73%)d 0.02( 0.30%)
-0.0002 0.4233 0.0226 0.7869 0.0379
0.1390 -0.0080 -0.4209 0.0130 0.0149
-0.0413 -0.0109 0.0310 -0.0062
( 69.73%) 0.8350* O 5 s( 28.86%)p 2.46( 71.07%)d 0.00( 0.07%)
-0.0002 0.5372 -0.0005 -0.7561 0.0080
-0.1342 -0.0054 0.3476 0.0087 0.0028
-0.0046 -0.0007 0.0230 -0.0111
13. (1.98028) BD ( 1) C 4 - C 9
( 51.61%) 0.7184* C 4 s( 30.16%)p 2.31( 69.81%)d 0.00( 0.04%)
-0.0000 0.5488 0.0182 0.1538 0.0097
-0.0660 -0.0084 0.8184 -0.0122 -0.0017
0.0074 -0.0003 0.0002 0.0180
( 48.39%) 0.6956* C 9 s( 28.56%)p 2.50( 71.39%)d 0.00( 0.05%)
0.0005 0.5342 0.0162 -0.1301 0.0060
0.0851 -0.0091 -0.8304 -0.0114 -0.0008
0.0056 -0.0033 0.0004 0.0204
14. (1.96255) BD ( 1) C 4 - H 17
( 63.55%) 0.7972* C 4 s( 25.29%)p 2.95( 74.67%)d 0.00( 0.03%)
-0.0002 0.5026 -0.0185 -0.3204 0.0084
-0.7290 -0.0037 -0.3351 0.0167 0.0096
0.0084 0.0121 -0.0053 -0.0023
( 36.45%) 0.6038* H 17 s( 99.87%)p 0.00( 0.13%)
0.9993 -0.0092 0.0139 0.0305 0.0119
15. (1.98758) BD ( 1) C 9 - H 10
( 61.70%) 0.7855* C 9 s( 23.82%)p 3.20( 76.15%)d 0.00( 0.03%)
0.0000 0.4880 -0.0055 0.3736 0.0006
0.7167 -0.0111 0.3285 0.0166 0.0102
0.0033 0.0078 -0.0075 -0.0057
( 38.30%) 0.6189* H 10 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0023 -0.0128 -0.0253 -0.0121
16. (1.97872) BD ( 1) C 9 - H 11
( 62.17%) 0.7885* C 9 s( 23.79%)p 3.20( 76.19%)d 0.00( 0.03%)
0.0000 0.4877 -0.0048 -0.7547 0.0098
-0.1306 0.0000 0.4182 0.0149 0.0041
-0.0093 -0.0019 0.0116 -0.0053
( 37.83%) 0.6150* H 11 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0005 0.0274 0.0026 -0.0154
17. (1.98554) BD ( 1) C 9 - H 12
( 61.39%) 0.7835* C 9 s( 23.83%)p 3.19( 76.14%)d 0.00( 0.03%)
0.0000 0.4882 -0.0026 0.5229 -0.0037
-0.6793 0.0085 0.1619 0.0149 -0.0136
0.0006 -0.0027 -0.0041 -0.0085
( 38.61%) 0.6213* H 12 s( 99.91%)p 0.00( 0.09%)
0.9995 -0.0011 -0.0186 0.0231 -0.0059
18. (1.98767) BD ( 1) C 13 - H 14
( 61.67%) 0.7853* C 13 s( 23.85%)p 3.19( 76.12%)d 0.00( 0.03%)
0.0000 0.4884 -0.0056 0.3763 -0.0061
0.7805 0.0023 0.1001 -0.0193 0.0111
0.0018 0.0047 -0.0078 -0.0073
( 38.33%) 0.6191* H 14 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0023 -0.0132 -0.0277 -0.0030
19. (1.97978) BD ( 1) C 13 - H 15
( 61.89%) 0.7867* C 13 s( 23.76%)p 3.21( 76.21%)d 0.00( 0.03%)
0.0000 0.4874 -0.0045 0.4533 -0.0034
-0.4473 0.0139 -0.5968 -0.0119 -0.0094
-0.0086 0.0104 -0.0013 0.0004
( 38.11%) 0.6173* H 15 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0003 -0.0175 0.0147 0.0213
20. (1.98480) BD ( 1) C 13 - H 16
( 61.84%) 0.7864* C 13 s( 23.89%)p 3.18( 76.08%)d 0.00( 0.03%)
-0.0000 -0.4888 0.0030 0.8075 -0.0118
-0.1227 -0.0078 0.3058 0.0092 0.0023
-0.0074 -0.0003 -0.0133 0.0059
( 38.16%) 0.6178* H 16 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0011 -0.0286 0.0052 -0.0104
21. (1.98608) BD ( 1) C 19 - C 20
( 48.38%) 0.6956* C 19 s( 41.09%)p 1.43( 58.86%)d 0.00( 0.05%)
0.0001 0.6398 -0.0384 0.6418 -0.0299
0.3026 0.0089 -0.2892 -0.0200 0.0128
-0.0120 -0.0006 0.0141 -0.0062
( 51.62%) 0.7184* C 20 s( 25.40%)p 2.94( 74.54%)d 0.00( 0.06%)
0.0002 0.5039 0.0047 -0.7077 -0.0162
-0.3381 -0.0011 0.3602 -0.0152 0.0155
-0.0137 -0.0055 0.0094 -0.0050
22. (1.99280) BD ( 1) C 19 - O 35
( 29.65%) 0.5445* C 19 s( 26.35%)p 2.78( 73.32%)d 0.01( 0.33%)
-0.0001 0.5132 0.0130 0.0411 -0.0326
-0.6950 -0.0345 0.4956 0.0250 -0.0097
0.0091 -0.0429 -0.0357 0.0034
( 70.35%) 0.8388* O 35 s( 33.77%)p 1.96( 66.16%)d 0.00( 0.07%)
-0.0001 0.5811 0.0018 -0.0481 -0.0092
0.6633 0.0042 -0.4682 -0.0027 0.0062
-0.0043 -0.0208 -0.0142 -0.0001
23. (1.99445) BD ( 1) C 19 - O 36
( 32.65%) 0.5714* C 19 s( 32.40%)p 2.08( 67.40%)d 0.01( 0.20%)
-0.0002 0.5665 0.0551 -0.7537 -0.0608
0.3025 0.0114 -0.1030 -0.0007 -0.0260
0.0096 0.0010 0.0293 -0.0203
( 67.35%) 0.8207* O 36 s( 44.79%)p 1.23( 55.12%)d 0.00( 0.09%)
0.0000 0.6690 0.0170 0.6744 0.0147
-0.2667 -0.0073 0.1582 0.0042 -0.0177
0.0098 -0.0019 0.0173 -0.0123
24. (1.98934) BD ( 2) C 19 - O 36
( 30.14%) 0.5490* C 19 s( 0.03%)p99.99( 99.38%)d20.90( 0.59%)
0.0000 -0.0147 -0.0083 0.1078 -0.0054
0.5721 -0.0220 0.8084 -0.0291 -0.0372
-0.0587 0.0142 -0.0238 -0.0184
( 69.86%) 0.8358* O 36 s( 0.04%)p99.99( 99.81%)d 3.81( 0.15%)
0.0000 -0.0197 -0.0003 0.0632 0.0000
0.5881 0.0021 0.8051 0.0069 0.0198
0.0287 -0.0076 0.0106 0.0095
25. (1.97311) BD ( 1) C 20 - C 22
( 51.50%) 0.7176* C 20 s( 28.18%)p 2.55( 71.78%)d 0.00( 0.04%)
0.0001 0.5308 0.0060 0.5436 0.0130
0.2782 0.0165 0.5866 -0.0183 0.0047
0.0129 0.0056 0.0066 0.0096
( 48.50%) 0.6964* C 22 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.05%)
0.0003 0.5114 0.0085 -0.5598 0.0078
-0.3328 0.0116 -0.5594 -0.0244 0.0124
0.0156 0.0099 0.0056 0.0028
26. (1.97408) BD ( 1) C 20 - H 25
( 63.69%) 0.7980* C 20 s( 24.05%)p 3.16( 75.93%)d 0.00( 0.02%)
-0.0002 0.4904 -0.0005 -0.2326 0.0085
0.6470 -0.0138 -0.5350 -0.0044 -0.0076
0.0055 -0.0114 -0.0038 0.0021
( 36.31%) 0.6026* H 25 s( 99.89%)p 0.00( 0.11%)
0.9994 -0.0032 0.0102 -0.0258 0.0181
27. (1.96436) BD ( 1) C 20 - H 29
( 61.80%) 0.7861* C 20 s( 22.28%)p 3.49( 77.69%)d 0.00( 0.03%)
0.0002 -0.4720 0.0065 -0.3851 0.0006
0.6234 -0.0166 0.4891 0.0216 0.0069
0.0043 -0.0125 0.0094 0.0048
( 38.20%) 0.6180* H 29 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0018 0.0144 -0.0194 -0.0205
28. (1.98756) BD ( 1) C 21 - C 23
( 50.06%) 0.7075* C 21 s( 31.01%)p 2.22( 68.95%)d 0.00( 0.04%)
0.0002 0.5568 0.0020 0.3756 0.0110
0.4679 -0.0240 0.5732 0.0152 0.0091
0.0102 0.0142 -0.0028 0.0037
( 49.94%) 0.7067* C 23 s( 26.64%)p 2.75( 73.31%)d 0.00( 0.05%)
0.0002 0.5160 0.0115 -0.4240 -0.0031
-0.4538 -0.0220 -0.5890 0.0050 0.0097
0.0139 0.0141 -0.0015 0.0051
29. (1.98595) BD ( 1) C 21 - H 27
( 60.27%) 0.7763* C 21 s( 25.13%)p 2.98( 74.84%)d 0.00( 0.04%)
0.0000 -0.5009 0.0179 -0.4457 0.0009
0.0500 0.0324 0.7390 -0.0049 -0.0003
0.0147 -0.0008 -0.0021 -0.0123
( 39.73%) 0.6303* H 27 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0044 0.0172 -0.0041 -0.0263
30. (1.98264) BD ( 1) C 21 - H 30
( 61.32%) 0.7830* C 21 s( 24.74%)p 3.04( 75.23%)d 0.00( 0.04%)
0.0001 -0.4974 -0.0032 0.1742 0.0086
0.7999 -0.0134 -0.2853 0.0213 -0.0080
0.0042 0.0079 0.0142 0.0052
( 38.68%) 0.6220* H 30 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0023 -0.0059 -0.0296 0.0100
31. (1.98868) BD ( 1) C 21 - O 35
( 30.40%) 0.5513* C 21 s( 19.09%)p 4.22( 80.60%)d 0.02( 0.31%)
0.0000 0.4361 0.0265 -0.7903 -0.0466
0.3692 -0.0174 -0.2065 0.0020 -0.0351
0.0206 -0.0112 0.0280 -0.0228
( 69.60%) 0.8343* O 35 s( 30.21%)p 2.31( 69.73%)d 0.00( 0.06%)
-0.0002 0.5496 0.0017 0.7577 -0.0071
-0.3090 -0.0134 0.1658 0.0069 -0.0055
0.0013 -0.0015 0.0210 -0.0130
32. (1.98482) BD ( 1) C 22 - C 24
( 49.95%) 0.7068* C 22 s( 27.94%)p 2.58( 72.02%)d 0.00( 0.04%)
0.0002 0.5285 0.0062 -0.1411 0.0142
-0.2771 0.0203 0.7892 0.0128 0.0036
-0.0054 -0.0118 -0.0014 0.0151
( 50.05%) 0.7074* C 24 s( 27.66%)p 2.61( 72.30%)d 0.00( 0.04%)
0.0002 0.5259 0.0059 0.1411 0.0127
0.2268 0.0281 -0.8066 0.0059 0.0014
-0.0052 -0.0073 -0.0017 0.0185
33. (1.98107) BD ( 1) C 22 - H 26
( 61.19%) 0.7822* C 22 s( 22.56%)p 3.43( 77.41%)d 0.00( 0.03%)
-0.0001 0.4749 -0.0073 0.8143 0.0020
-0.2196 0.0196 -0.2498 -0.0017 -0.0085
-0.0084 0.0015 0.0115 -0.0063
( 38.81%) 0.6230* H 26 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0031 -0.0293 0.0053 0.0088
34. (1.97693) BD ( 1) C 22 - H 31
( 63.15%) 0.7947* C 22 s( 23.27%)p 3.30( 76.71%)d 0.00( 0.03%)
-0.0001 0.4823 -0.0046 -0.0533 0.0151
0.8736 -0.0093 -0.0256 -0.0027 -0.0029
-0.0007 -0.0002 -0.0142 -0.0088
( 36.85%) 0.6071* H 31 s( 99.89%)p 0.00( 0.11%)
0.9994 -0.0044 0.0038 -0.0329 0.0023
35. (1.98249) BD ( 1) C 23 - C 24
( 50.71%) 0.7121* C 23 s( 28.33%)p 2.53( 71.63%)d 0.00( 0.04%)
0.0003 0.5322 0.0056 -0.0518 0.0079
0.8330 0.0039 -0.1383 0.0246 -0.0024
0.0026 -0.0078 -0.0158 -0.0080
( 49.29%) 0.7021* C 24 s( 27.22%)p 2.67( 72.73%)d 0.00( 0.05%)
0.0003 0.5217 0.0081 0.0587 0.0092
-0.8426 -0.0037 0.1137 0.0304 -0.0022
0.0004 -0.0036 -0.0191 -0.0093
36. (1.97265) BD ( 1) C 23 - H 28
( 61.46%) 0.7840* C 23 s( 22.24%)p 3.49( 77.72%)d 0.00( 0.03%)
-0.0001 0.4716 -0.0083 0.8453 -0.0042
-0.2496 -0.0025 -0.0032 0.0193 -0.0107
-0.0023 0.0012 0.0115 -0.0088
( 38.54%) 0.6208* H 28 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0028 -0.0304 0.0077 -0.0014
37. (1.97947) BD ( 1) C 23 - H 32
( 61.63%) 0.7851* C 23 s( 22.74%)p 3.40( 77.23%)d 0.00( 0.03%)
-0.0001 0.4768 -0.0054 -0.3196 0.0173
-0.1923 -0.0013 0.7955 -0.0036 0.0028
-0.0101 -0.0067 0.0023 0.0120
( 38.37%) 0.6194* H 32 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0032 0.0105 0.0065 -0.0286
38. (1.97623) BD ( 1) C 24 - H 33
( 62.01%) 0.7875* C 24 s( 22.60%)p 3.42( 77.37%)d 0.00( 0.03%)
-0.0001 0.4754 -0.0008 0.5781 -0.0189
0.4050 0.0024 0.5245 -0.0017 0.0087
0.0118 0.0083 0.0038 0.0009
( 37.99%) 0.6163* H 33 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0023 -0.0192 -0.0156 -0.0188
39. (1.97641) BD ( 1) C 24 - H 34
( 61.81%) 0.7862* C 24 s( 22.41%)p 3.46( 77.55%)d 0.00( 0.04%)
0.0001 -0.4733 0.0108 0.8008 -0.0136
-0.2707 -0.0158 -0.2452 -0.0173 0.0080
0.0068 -0.0030 -0.0132 0.0078
( 38.19%) 0.6180* H 34 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0046 -0.0269 0.0122 0.0098
40. (1.98545) BD ( 1) C 37 - C 38
( 48.06%) 0.6932* C 37 s( 40.56%)p 1.46( 59.38%)d 0.00( 0.06%)
0.0000 0.6358 -0.0369 -0.4851 -0.0052
-0.5011 0.0377 -0.3255 -0.0080 0.0171
0.0060 0.0131 -0.0017 -0.0087
( 51.94%) 0.7207* C 38 s( 25.70%)p 2.89( 74.24%)d 0.00( 0.05%)
0.0002 0.5069 0.0048 0.5668 -0.0102
0.5364 0.0204 0.3646 -0.0005 0.0154
0.0107 0.0130 0.0017 -0.0049
41. (1.99273) BD ( 1) C 37 - O 53
( 29.77%) 0.5456* C 37 s( 26.69%)p 2.73( 72.98%)d 0.01( 0.33%)
-0.0001 0.5165 0.0108 0.4235 0.0308
-0.2160 0.0198 0.7078 0.0382 -0.0196
0.0348 -0.0253 0.0083 0.0312
( 70.23%) 0.8380* O 53 s( 33.75%)p 1.96( 66.18%)d 0.00( 0.07%)
-0.0001 0.5809 0.0022 -0.3904 0.0001
0.2080 0.0096 -0.6827 -0.0046 -0.0013
0.0209 -0.0014 0.0066 0.0146
42. (1.99425) BD ( 1) C 37 - O 54
( 32.68%) 0.5716* C 37 s( 32.34%)p 2.09( 67.46%)d 0.01( 0.20%)
-0.0002 0.5662 0.0525 0.2174 0.0174
0.7197 0.0570 -0.3250 -0.0127 0.0171
-0.0113 -0.0245 -0.0285 -0.0141
( 67.32%) 0.8205* O 54 s( 44.36%)p 1.25( 55.56%)d 0.00( 0.09%)
0.0000 0.6658 0.0175 -0.0474 0.0002
-0.7076 -0.0160 0.2287 0.0068 0.0040
-0.0035 -0.0161 -0.0219 -0.0099
43. (1.98957) BD ( 2) C 37 - O 54
( 30.41%) 0.5515* C 37 s( 0.24%)p99.99( 99.17%)d 2.40( 0.59%)
0.0000 -0.0479 -0.0124 0.7296 -0.0276
-0.4212 0.0088 -0.5300 0.0172 0.0469
-0.0262 -0.0272 0.0373 0.0294
( 69.59%) 0.8342* O 54 s( 0.36%)p99.99( 99.49%)d 0.41( 0.15%)
0.0000 -0.0602 -0.0018 0.7550 0.0047
-0.2949 -0.0052 -0.5813 -0.0041 -0.0248
0.0143 0.0163 -0.0153 -0.0129
44. (1.97453) BD ( 1) C 38 - C 40
( 51.32%) 0.7164* C 38 s( 28.30%)p 2.53( 71.67%)d 0.00( 0.03%)
0.0001 0.5319 0.0067 0.3730 -0.0207
-0.7049 -0.0060 -0.2826 -0.0181 -0.0131
-0.0038 0.0069 -0.0045 -0.0099
( 48.68%) 0.6977* C 40 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%)
0.0003 0.5138 0.0085 -0.3497 -0.0246
0.7151 0.0017 0.3177 -0.0132 -0.0129
-0.0052 0.0137 -0.0102 -0.0068
45. (1.97558) BD ( 1) C 38 - H 43
( 63.00%) 0.7937* C 38 s( 23.52%)p 3.25( 76.45%)d 0.00( 0.02%)
0.0002 -0.4850 0.0007 0.4043 0.0070
-0.4145 0.0053 0.6550 -0.0133 0.0066
-0.0079 0.0114 0.0013 -0.0030
( 37.00%) 0.6083* H 43 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0021 -0.0143 0.0171 -0.0230
46. (1.96630) BD ( 1) C 38 - H 47
( 62.01%) 0.7875* C 38 s( 22.38%)p 3.47( 77.59%)d 0.00( 0.03%)
0.0002 -0.4731 0.0066 0.6127 0.0189
0.2062 -0.0090 -0.5977 0.0166 -0.0031
0.0141 0.0026 -0.0040 -0.0087
( 37.99%) 0.6164* H 47 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0017 -0.0246 -0.0067 0.0191
47. (1.98749) BD ( 1) C 39 - C 41
( 50.20%) 0.7085* C 39 s( 31.12%)p 2.21( 68.84%)d 0.00( 0.04%)
0.0002 0.5579 0.0014 0.4444 0.0106
-0.5148 -0.0155 -0.4743 0.0244 -0.0108
-0.0112 0.0126 -0.0015 0.0011
( 49.80%) 0.7057* C 41 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%)
0.0003 0.5148 0.0116 -0.4496 0.0041
0.5645 0.0010 0.4615 0.0226 -0.0147
-0.0111 0.0130 -0.0027 -0.0010
48. (1.98599) BD ( 1) C 39 - H 45
( 60.15%) 0.7756* C 39 s( 25.04%)p 2.99( 74.92%)d 0.00( 0.04%)
0.0000 -0.5001 0.0177 0.8417 -0.0037
0.1985 0.0016 -0.0167 -0.0328 -0.0063
-0.0006 -0.0007 -0.0166 0.0081
( 39.85%) 0.6312* H 45 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0044 -0.0303 -0.0084 0.0031
49. (1.98248) BD ( 1) C 39 - H 48
( 61.39%) 0.7835* C 39 s( 24.80%)p 3.03( 75.16%)d 0.00( 0.04%)
-0.0001 0.4980 0.0034 0.2997 -0.0169
0.0491 0.0150 0.8116 -0.0135 0.0014
0.0092 0.0042 0.0043 0.0157
( 38.61%) 0.6213* H 48 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0024 -0.0106 -0.0014 -0.0300
50. (1.98853) BD ( 1) C 39 - O 53
( 30.25%) 0.5500* C 39 s( 18.99%)p 4.25( 80.70%)d 0.02( 0.31%)
0.0000 0.4350 0.0268 0.0557 0.0151
0.8292 0.0437 -0.3373 0.0191 0.0040
-0.0004 -0.0344 -0.0408 -0.0149
( 69.75%) 0.8352* O 53 s( 30.33%)p 2.30( 69.61%)d 0.00( 0.06%)
-0.0002 0.5507 0.0013 -0.0804 0.0093
-0.7832 0.0049 0.2755 0.0140 0.0116
0.0003 -0.0035 -0.0188 -0.0117
51. (1.98516) BD ( 1) C 40 - C 42
( 50.65%) 0.7117* C 40 s( 28.40%)p 2.52( 71.56%)d 0.00( 0.04%)
0.0002 0.5329 0.0047 0.7924 0.0049
-0.1159 -0.0165 0.2711 -0.0222 -0.0040
0.0113 -0.0003 0.0142 -0.0064
( 49.35%) 0.7025* C 42 s( 27.27%)p 2.67( 72.69%)d 0.00( 0.05%)
0.0002 0.5221 0.0077 -0.8109 -0.0019
0.1219 -0.0141 -0.2312 -0.0288 -0.0058
0.0080 -0.0008 0.0171 -0.0079
52. (1.98198) BD ( 1) C 40 - H 44
( 61.32%) 0.7831* C 40 s( 22.57%)p 3.43( 77.40%)d 0.00( 0.03%)
0.0001 -0.4751 0.0068 0.4988 0.0018
0.6872 0.0024 -0.2292 0.0193 -0.0140
0.0039 0.0068 0.0036 0.0068
( 38.68%) 0.6219* H 44 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0033 -0.0175 -0.0250 0.0063
53. (1.97879) BD ( 1) C 40 - H 49
( 61.95%) 0.7871* C 40 s( 22.53%)p 3.44( 77.44%)d 0.00( 0.03%)
0.0001 -0.4747 0.0039 0.0120 0.0064
-0.0436 0.0138 0.8787 -0.0079 -0.0006
0.0000 0.0023 0.0000 -0.0175
( 38.05%) 0.6169* H 49 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0023 -0.0008 0.0005 -0.0312
54. (1.98191) BD ( 1) C 41 - C 42
( 50.46%) 0.7103* C 41 s( 28.06%)p 2.56( 71.90%)d 0.00( 0.04%)
0.0003 0.5297 0.0058 -0.1192 0.0203
0.1028 -0.0151 -0.8328 -0.0045 -0.0030
0.0073 -0.0050 -0.0007 0.0176
( 49.54%) 0.7039* C 42 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%)
0.0003 0.5206 0.0072 0.0785 0.0256
-0.1111 -0.0186 0.8420 0.0023 -0.0013
0.0015 -0.0040 0.0009 0.0210
55. (1.97267) BD ( 1) C 41 - H 46
( 61.23%) 0.7825* C 41 s( 22.18%)p 3.51( 77.78%)d 0.00( 0.03%)
0.0001 -0.4709 0.0082 0.2434 -0.0195
0.8145 0.0016 -0.2341 -0.0027 -0.0097
0.0044 0.0094 0.0099 0.0059
( 38.77%) 0.6226* H 46 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0028 -0.0070 -0.0295 0.0072
56. (1.97826) BD ( 1) C 41 - H 50
( 62.37%) 0.7897* C 41 s( 23.19%)p 3.31( 76.78%)d 0.00( 0.03%)
-0.0001 0.4816 -0.0056 0.8505 -0.0094
0.0798 -0.0144 0.1943 -0.0002 0.0035
0.0071 0.0010 0.0129 -0.0081
( 37.63%) 0.6134* H 50 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0047 -0.0316 -0.0034 -0.0051
57. (1.97616) BD ( 1) C 42 - H 51
( 61.84%) 0.7864* C 42 s( 22.45%)p 3.45( 77.52%)d 0.00( 0.03%)
-0.0001 0.4738 -0.0006 0.3166 0.0051
-0.7085 0.0181 -0.4155 -0.0007 -0.0083
-0.0048 0.0113 -0.0080 -0.0033
( 38.16%) 0.6178* H 51 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0022 -0.0125 0.0238 0.0154
58. (1.97538) BD ( 1) C 42 - H 52
( 62.78%) 0.7923* C 42 s( 23.08%)p 3.33( 76.88%)d 0.00( 0.03%)
-0.0001 0.4803 -0.0114 0.4847 0.0141
0.6852 -0.0204 -0.2523 -0.0127 0.0126
-0.0050 -0.0063 -0.0068 -0.0081
( 37.22%) 0.6101* H 52 s( 99.89%)p 0.00( 0.11%)
0.9994 -0.0060 -0.0220 -0.0237 0.0086
59. (1.99925) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%)
1.0000 0.0001 0.0000 -0.0002 -0.0000
0.0002 0.0000 0.0000 0.0000 -0.0000
-0.0000 0.0000 0.0000 0.0000
60. (1.99896) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%)
1.0000 0.0001 0.0000 -0.0003 -0.0000
-0.0000 0.0000 -0.0000 -0.0000 -0.0000
-0.0000 0.0000 -0.0000 0.0000
61. (1.99924) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%)
1.0000 0.0001 0.0000 0.0003 0.0000
-0.0000 -0.0000 0.0000 0.0000 0.0000
-0.0000 -0.0000 0.0000 0.0000
62. (1.99896) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%)
1.0000 0.0001 0.0000 0.0001 0.0000
-0.0002 -0.0000 -0.0001 0.0000 0.0000
-0.0000 0.0000 0.0000 0.0000
63. (1.99972) CR ( 1) O 5 s(100.00%)
1.0000 0.0002 0.0000 -0.0000 0.0000
-0.0001 -0.0000 0.0001 0.0000 0.0000
-0.0000 0.0000 0.0000 0.0000
64. (1.99976) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%)
1.0000 0.0003 -0.0000 0.0002 0.0000
0.0001 -0.0000 -0.0002 0.0000 -0.0000
0.0000 0.0000 -0.0000 -0.0000
65. (1.99972) CR ( 1) O 7 s(100.00%)
1.0000 0.0002 0.0000 -0.0000 -0.0000
0.0000 0.0000 -0.0001 -0.0000 -0.0000
-0.0000 0.0000 -0.0000 0.0000
66. (1.99977) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%)
1.0000 0.0003 -0.0000 -0.0002 -0.0000
0.0001 0.0000 0.0003 -0.0000 0.0000
0.0000 -0.0000 -0.0000 -0.0000
67. (1.99934) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0003 -0.0000 0.0000 -0.0000
-0.0000 0.0000 0.0004 0.0000 0.0000
-0.0000 0.0000 0.0000 -0.0000
68. (1.99935) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0003 -0.0000 0.0000 0.0000
0.0002 0.0000 -0.0004 -0.0000 -0.0000
0.0000 0.0000 0.0000 -0.0000
69. (1.99926) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%)
1.0000 0.0001 0.0000 -0.0002 -0.0000
-0.0000 -0.0000 0.0000 0.0000 -0.0000
0.0000 -0.0000 0.0000 -0.0000
70. (1.99918) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%)
1.0000 0.0000 -0.0000 0.0001 0.0000
0.0000 -0.0000 -0.0003 -0.0000 -0.0000
0.0000 0.0000 -0.0000 -0.0000
71. (1.99916) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0000 -0.0000 -0.0001 -0.0000
-0.0002 0.0000 -0.0001 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000
72. (1.99928) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0002 -0.0000 0.0003 -0.0000
0.0002 -0.0000 -0.0000 0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000
73. (1.99926) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0002 -0.0000 0.0002 -0.0000
-0.0001 0.0000 0.0002 -0.0000 -0.0000
-0.0000 -0.0000 0.0000 0.0000
74. (1.99926) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0002 -0.0000 -0.0001 -0.0000
0.0002 -0.0000 0.0002 -0.0000 -0.0000
0.0000 0.0000 0.0000 -0.0000
75. (1.99972) CR ( 1) O 35 s(100.00%)
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. (1.99974) CR ( 1) O 36 s(100.00%)p 0.00( 0.00%)
1.0000 0.0003 -0.0000 -0.0003 -0.0000
0.0002 -0.0000 -0.0001 0.0000 0.0000
-0.0000 0.0000 -0.0000 0.0000
77. (1.99927) CR ( 1) C 37 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
78. (1.99919) CR ( 1) C 38 s(100.00%)p 0.00( 0.00%)
1.0000 0.0000 -0.0000 -0.0003 -0.0000
-0.0000 -0.0000 -0.0001 0.0000 -0.0000
-0.0000 -0.0000 0.0000 0.0000
79. (1.99916) CR ( 1) C 39 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0000 -0.0000 -0.0001 -0.0000
0.0001 0.0000 0.0002 -0.0000 0.0000
0.0000 -0.0000 0.0000 0.0000
80. (1.99929) CR ( 1) C 40 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0002 -0.0000 -0.0001 0.0000
-0.0003 0.0000 -0.0002 0.0000 0.0000
-0.0000 -0.0000 -0.0000 0.0000
81. (1.99925) CR ( 1) C 41 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0002 -0.0000 0.0002 -0.0000
-0.0003 0.0000 0.0001 -0.0000 0.0000
0.0000 -0.0000 0.0000 -0.0000
82. (1.99926) CR ( 1) C 42 s(100.00%)p 0.00( 0.00%)
1.0000 -0.0002 -0.0000 0.0002 -0.0000
0.0000 0.0000 -0.0002 0.0000 0.0000
-0.0000 0.0000 -0.0000 -0.0000
83. (1.99972) CR ( 1) O 53 s(100.00%)
1.0000 0.0002 0.0000 0.0000 0.0000
-0.0000 0.0000 0.0001 0.0000 -0.0000
0.0000 -0.0000 -0.0000 -0.0000
84. (1.99975) CR ( 1) O 54 s(100.00%)p 0.00( 0.00%)
1.0000 0.0003 -0.0000 -0.0000 0.0000
0.0003 0.0000 -0.0002 0.0000 0.0000
-0.0000 0.0000 0.0000 0.0000
85. (1.95707) LP ( 1) O 5 s( 37.57%)p 1.66( 62.39%)d 0.00( 0.04%)
-0.0002 0.6129 0.0018 0.6528 -0.0021
-0.1095 0.0015 0.4310 -0.0019 0.0041
-0.0171 0.0016 -0.0102 0.0013
86. (1.79954) LP ( 2) O 5 s( 0.09%)p99.99( 99.84%)d 0.76( 0.07%)
0.0000 0.0296 -0.0032 -0.0335 0.0038
0.9658 0.0004 0.2540 -0.0005 -0.0169
-0.0044 -0.0169 -0.0033 -0.0085
87. (1.97198) LP ( 1) O 6 s( 55.69%)p 0.80( 44.29%)d 0.00( 0.02%)
-0.0005 0.7462 -0.0099 0.5745 -0.0009
0.0415 0.0002 -0.3333 0.0019 -0.0012
0.0091 0.0016 -0.0087 0.0005
88. (1.84835) LP ( 2) O 6 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%)
-0.0001 0.0093 0.0003 -0.5060 0.0065
0.2749 -0.0033 -0.8169 0.0078 -0.0060
0.0138 0.0059 0.0143 -0.0217
89. (1.95798) LP ( 1) O 7 s( 38.05%)p 1.63( 61.90%)d 0.00( 0.04%)
-0.0002 0.6169 0.0017 -0.3958 0.0005
0.6202 -0.0021 -0.2788 0.0023 0.0129
-0.0075 0.0106 0.0066 0.0079
90. (1.80325) LP ( 2) O 7 s( 0.15%)p99.99( 99.79%)d 0.47( 0.07%)
0.0000 0.0380 -0.0036 0.7947 -0.0021
0.5658 0.0018 0.2147 0.0018 -0.0100
0.0129 0.0041 0.0196 0.0050
91. (1.97567) LP ( 1) O 8 s( 55.89%)p 0.79( 44.09%)d 0.00( 0.02%)
-0.0005 0.7475 -0.0104 -0.4190 0.0014
0.2970 -0.0002 0.4208 -0.0037 0.0073
0.0090 -0.0055 -0.0021 -0.0022
92. (1.84281) LP ( 2) O 8 s( 0.04%)p99.99( 99.86%)d 2.75( 0.10%)
-0.0001 0.0190 0.0002 0.3381 -0.0031
-0.5985 0.0063 0.7253 -0.0083 -0.0171
0.0074 0.0021 -0.0016 -0.0254
93. (1.95758) LP ( 1) O 35 s( 35.98%)p 1.78( 63.98%)d 0.00( 0.04%)
-0.0002 0.5999 0.0017 -0.6464 0.0027
-0.3483 0.0022 0.3173 -0.0012 -0.0132
0.0110 0.0047 -0.0070 0.0050
94. (1.80589) LP ( 2) O 35 s( 0.01%)p99.99( 99.92%)d 4.42( 0.06%)
-0.0000 0.0115 0.0033 -0.0703 0.0019
-0.5851 -0.0013 -0.8074 0.0006 -0.0112
-0.0128 -0.0049 0.0072 0.0163
95. (1.96810) LP ( 1) O 36 s( 55.18%)p 0.81( 44.81%)d 0.00( 0.02%)
-0.0004 0.7427 -0.0102 -0.6109 0.0005
0.2482 -0.0017 -0.1152 0.0016 0.0070
-0.0031 0.0029 -0.0072 0.0059
96. (1.85195) LP ( 2) O 36 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%)
-0.0001 0.0081 0.0010 0.4082 -0.0050
0.7212 -0.0089 -0.5586 0.0033 0.0150
-0.0132 0.0097 0.0193 -0.0053
97. (1.95537) LP ( 1) O 53 s( 35.80%)p 1.79( 64.16%)d 0.00( 0.04%)
-0.0002 0.5983 0.0015 0.4943 -0.0022
0.5032 -0.0030 0.3796 -0.0015 -0.0126
-0.0093 -0.0120 -0.0004 0.0022
98. (1.80492) LP ( 2) O 53 s( 0.10%)p99.99( 99.83%)d 0.62( 0.06%)
0.0000 0.0318 0.0030 -0.7721 0.0004
0.2984 -0.0009 0.5595 0.0020 0.0044
0.0037 -0.0119 0.0154 -0.0149
99. (1.96830) LP ( 1) O 54 s( 55.29%)p 0.81( 44.70%)d 0.00( 0.02%)
-0.0005 0.7435 -0.0105 0.0979 -0.0006
0.6087 -0.0013 -0.2586 0.0020 -0.0027
-0.0003 0.0080 0.0088 0.0029
100. (1.85233) LP ( 2) O 54 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%)
0.0001 0.0066 -0.0016 0.6457 -0.0078
0.2008 -0.0043 0.7360 -0.0064 -0.0186
0.0038 -0.0181 0.0027 0.0143
101. (0.02048) RY*( 1) C 1 s( 21.12%)p 3.72( 78.62%)d 0.01( 0.26%)
-0.0000 -0.0601 0.4557 0.0397 -0.5922
-0.0284 0.4405 -0.0179 0.4886 0.0219
0.0185 -0.0313 -0.0051 -0.0270
102. (0.01212) RY*( 2) C 1 s( 0.12%)p99.99( 52.69%)d99.99( 47.19%)
0.0000 0.0335 -0.0070 -0.0075 0.1896
0.0364 -0.3979 -0.0485 0.5735 -0.3013
0.1694 -0.0130 -0.0224 -0.5931
103. (0.00674) RY*( 3) C 1 s( 0.46%)p 5.46( 2.53%)d99.99( 97.00%)
0.0000 0.0015 0.0681 -0.0488 -0.0918
-0.0444 -0.0412 -0.0244 -0.1012 -0.2752
0.5921 0.5973 -0.3783 0.2096
104. (0.00404) RY*( 4) C 1 s( 0.50%)p95.94( 47.54%)d99.99( 51.96%)
-0.0000 0.0153 0.0687 0.0052 0.4572
-0.0006 -0.0180 0.0245 0.5152 0.2046
0.2442 -0.1600 0.0878 0.6204
105. (0.00334) RY*( 5) C 1 s( 26.51%)p 1.91( 50.52%)d 0.87( 22.97%)
-0.0000 -0.0003 0.5149 0.0425 0.5493
-0.0024 0.4139 -0.0072 -0.1740 -0.1957
-0.0409 0.2401 0.2998 -0.2053
106. (0.00272) RY*( 6) C 1 s( 22.89%)p 1.64( 37.60%)d 1.73( 39.51%)
-0.0000 0.0097 0.4784 0.0202 -0.0929
-0.0352 -0.6036 -0.0219 0.0300 0.1004
-0.4605 0.3571 0.0537 0.2062
107. (0.00096) RY*( 7) C 1 s( 28.11%)p 0.62( 17.38%)d 1.94( 54.51%)
-0.0000 0.0141 0.5300 0.0014 -0.0069
-0.0147 -0.2508 0.0224 -0.3318 0.0015
0.3405 -0.6082 -0.2395 -0.0441
108. (0.00034) RY*( 8) C 1 s( 0.18%)p76.16( 13.77%)d99.99( 86.05%)
-0.0000 0.0021 0.0425 -0.0112 0.2860
-0.0171 0.2056 -0.0048 0.1149 0.1701
-0.3639 0.0171 -0.8305 -0.0957
109. (0.00005) RY*( 9) C 1 s( 0.29%)p 0.94( 0.28%)d99.99( 99.43%)
110. (0.00409) RY*( 1) C 2 s( 8.35%)p 9.10( 76.04%)d 1.87( 15.61%)
-0.0000 -0.0112 0.2888 0.0262 -0.6624
-0.0315 0.2157 0.0082 0.5228 0.1637
0.0266 -0.0030 -0.0736 0.3509
111. (0.00289) RY*( 2) C 2 s( 3.26%)p28.64( 93.47%)d 1.00( 3.26%)
0.0000 0.0217 0.1793 -0.0192 0.3037
-0.0102 -0.7368 0.0229 0.5465 -0.0030
-0.1214 -0.0745 0.0666 0.0888
112. (0.00192) RY*( 3) C 2 s( 15.27%)p 1.36( 20.72%)d 4.19( 64.01%)
-0.0000 -0.0128 0.3906 0.0044 -0.0736
-0.0253 -0.0978 -0.0161 -0.4374 -0.0412
-0.3399 -0.0271 0.5899 0.4173
113. (0.00166) RY*( 4) C 2 s( 8.26%)p 7.08( 58.53%)d 4.02( 33.21%)
-0.0000 0.0057 0.2874 0.0055 0.4460
-0.0045 0.5461 0.0031 0.2968 0.2258
-0.3480 -0.3004 0.1371 -0.2258
114. (0.00130) RY*( 5) C 2 s( 2.23%)p 5.60( 12.48%)d38.25( 85.29%)
0.0000 -0.0043 0.1493 -0.0170 -0.3381
0.0007 -0.0875 0.0108 0.0493 -0.4063
0.2275 -0.4762 0.3438 -0.5395
115. (0.00081) RY*( 6) C 2 s( 23.24%)p 0.50( 11.69%)d 2.80( 65.07%)
0.0000 0.0038 0.4821 -0.0246 0.3097
0.0034 0.0585 0.0117 -0.1297 0.0756
0.7502 -0.1339 -0.0996 0.2330
116. (0.00056) RY*( 7) C 2 s( 25.83%)p 0.05( 1.16%)d 2.83( 73.00%)
-0.0000 -0.0080 0.5082 0.0236 0.0429
-0.0289 0.0824 -0.0272 0.0294 -0.5214
-0.1505 0.5739 -0.2353 -0.2255
117. (0.00018) RY*( 8) C 2 s( 3.58%)p 2.85( 10.20%)d24.06( 86.21%)
-0.0000 -0.0059 0.1892 0.0118 -0.0869
-0.0029 -0.1324 0.0155 -0.2767 -0.1096
-0.3293 -0.5430 -0.6601 0.1054
118. (0.00017) RY*( 9) C 2 s( 9.94%)p 1.63( 16.16%)d 7.44( 73.90%)
0.0000 0.0001 0.3152 0.0005 -0.2093
0.0098 -0.2577 0.0090 -0.2262 0.6820
-0.0288 0.1820 -0.0615 -0.4859
119. (0.02120) RY*( 1) C 3 s( 21.15%)p 3.71( 78.57%)d 0.01( 0.27%)
-0.0000 -0.0632 0.4556 -0.0532 0.8318
-0.0063 -0.0367 0.0040 -0.2994 0.0167
-0.0033 -0.0059 -0.0344 0.0350
120. (0.01251) RY*( 2) C 3 s( 0.23%)p99.99( 59.35%)d99.99( 40.41%)
0.0000 0.0275 0.0397 0.0148 -0.2240
-0.0087 0.2461 0.0581 -0.6922 -0.1588
0.3432 0.1522 0.2341 -0.4280
121. (0.00684) RY*( 3) C 3 s( 0.13%)p26.20( 3.52%)d99.99( 96.35%)
-0.0000 0.0028 0.0365 -0.0048 -0.0196
-0.0718 -0.1707 -0.0123 0.0181 0.5106
0.1613 -0.6856 -0.0602 -0.4507
122. (0.00437) RY*( 4) C 3 s( 0.97%)p56.99( 55.06%)d45.51( 43.97%)
-0.0000 0.0087 0.0979 -0.0036 -0.1169
0.0226 0.7110 -0.0178 -0.1747 -0.0312
-0.0878 -0.4215 -0.3562 0.3557
123. (0.00359) RY*( 5) C 3 s( 25.02%)p 1.74( 43.54%)d 1.26( 31.43%)
-0.0000 -0.0044 0.5002 -0.0321 -0.0404
0.0195 0.4046 0.0177 0.5181 -0.1592
-0.1571 0.0661 0.2202 -0.4598
124. (0.00281) RY*( 6) C 3 s( 27.56%)p 1.38( 37.98%)d 1.25( 34.46%)
-0.0000 0.0133 0.5248 -0.0421 -0.4261
-0.0079 -0.3118 0.0044 -0.3150 0.1748
-0.5456 0.0298 0.0224 0.1226
125. (0.00114) RY*( 7) C 3 s( 23.53%)p 0.61( 14.35%)d 2.64( 62.12%)
-0.0000 0.0128 0.4849 -0.0009 -0.2279
0.0078 -0.2549 -0.0288 0.1602 -0.2441
0.6744 -0.1043 -0.1090 0.2899
126. (0.00048) RY*( 8) C 3 s( 1.19%)p 6.99( 8.29%)d76.27( 90.52%)
-0.0000 0.0031 0.1089 -0.0076 -0.0352
-0.0205 0.2752 -0.0097 0.0732 0.7640
0.2619 0.3985 0.1910 0.2402
127. (0.00006) RY*( 9) C 3 s( 0.40%)p 0.70( 0.28%)d99.99( 99.32%)
128. (0.00423) RY*( 1) C 4 s( 7.24%)p11.16( 80.78%)d 1.66( 11.98%)
-0.0000 -0.0127 0.2688 -0.0409 0.7928
0.0066 -0.1279 -0.0099 -0.4013 0.1475
-0.0670 -0.1488 -0.1498 0.2213
129. (0.00316) RY*( 2) C 4 s( 3.90%)p23.73( 92.49%)d 0.93( 3.62%)
0.0000 0.0210 0.1963 0.0055 -0.5124
-0.0069 0.0844 -0.0280 -0.8089 -0.0285
-0.0894 -0.0062 -0.0046 0.1652
130. (0.00188) RY*( 3) C 4 s( 13.16%)p 2.04( 26.85%)d 4.56( 59.99%)
-0.0000 -0.0127 0.3626 -0.0265 -0.1447
-0.0174 -0.4155 0.0041 0.2718 -0.3581
-0.5970 -0.1967 0.0345 0.2746
131. (0.00164) RY*( 4) C 4 s( 10.15%)p 5.43( 55.10%)d 3.42( 34.75%)
-0.0000 0.0022 0.3185 -0.0117 0.1215
0.0027 0.7170 -0.0015 0.1482 -0.1812
-0.2050 0.4672 0.0018 0.2332
132. (0.00122) RY*( 5) C 4 s( 3.69%)p 2.29( 8.42%)d23.85( 87.89%)
0.0000 -0.0027 0.1920 0.0126 0.1465
-0.0085 -0.2109 -0.0131 -0.1338 -0.7228
0.4612 0.2102 0.2564 -0.1839
133. (0.00079) RY*( 6) C 4 s( 17.79%)p 0.63( 11.15%)d 4.00( 71.06%)
0.0000 0.0035 0.4217 0.0247 -0.1683
-0.0095 0.1949 -0.0170 0.2102 -0.0573
0.4740 -0.4798 -0.4886 0.1171
134. (0.00056) RY*( 7) C 4 s( 29.13%)p 0.06( 1.83%)d 2.37( 69.04%)
-0.0000 -0.0073 0.5396 -0.0382 -0.0070
-0.0105 0.1235 0.0137 0.0357 0.3119
-0.0638 -0.2164 0.5195 -0.5218
135. (0.00023) RY*( 8) C 4 s( 13.78%)p 1.32( 18.18%)d 4.94( 68.05%)
0.0000 -0.0001 0.3712 0.0054 -0.1176
0.0114 -0.4046 -0.0056 0.0638 0.3087
0.0653 0.6211 -0.4004 -0.1865
136. (0.00017) RY*( 9) C 4 s( 1.14%)p 4.99( 5.69%)d81.72( 93.17%)
-0.0000 -0.0049 0.1067 -0.0076 -0.0882
0.0108 -0.1680 -0.0127 0.1434 0.3120
0.3762 0.1157 0.4905 0.6625
137. (0.00270) RY*( 1) O 5 s( 5.38%)p16.56( 89.12%)d 1.02( 5.50%)
-0.0000 -0.0108 0.2317 0.0071 0.7694
-0.0013 -0.2496 0.0009 0.4867 0.0533
-0.1901 -0.0414 -0.0331 0.1150
138. (0.00250) RY*( 2) O 5 s( 16.55%)p 4.91( 81.23%)d 0.13( 2.22%)
-0.0000 0.0006 0.4068 -0.0026 -0.2217
0.0009 0.7204 -0.0015 0.4942 -0.1067
-0.0765 0.0001 0.0250 0.0659
139. (0.00116) RY*( 3) O 5 s( 64.41%)p 0.49( 31.24%)d 0.07( 4.35%)
-0.0000 -0.0002 0.8025 -0.0006 -0.3149
0.0062 -0.4423 -0.0043 -0.1325 0.1314
-0.0962 -0.0036 0.0694 -0.1104
140. (0.00069) RY*( 4) O 5 s( 6.43%)p12.35( 79.40%)d 2.20( 14.17%)
-0.0000 -0.0041 0.2535 0.0015 0.4737
-0.0026 0.4267 -0.0014 -0.6225 -0.0402
-0.1575 0.0958 0.1686 -0.2787
141. (0.00015) RY*( 5) O 5 s( 0.24%)p10.03( 2.39%)d99.99( 97.38%)
0.0000 0.0010 0.0488 0.0004 -0.0105
0.0003 -0.1497 0.0036 -0.0363 -0.7087
-0.0485 0.5904 0.1605 0.3080
142. (0.00006) RY*( 6) O 5 s( 2.88%)p 4.36( 12.57%)d29.31( 84.55%)
143. (0.00004) RY*( 7) O 5 s( 3.98%)p 0.69( 2.73%)d23.42( 93.29%)
144. (0.00001) RY*( 8) O 5 s( 0.04%)p12.19( 0.49%)d99.99( 99.47%)
145. (0.00002) RY*( 9) O 5 s( 0.12%)p 8.83( 1.06%)d99.99( 98.83%)
146. (0.00194) RY*( 1) O 6 s( 0.67%)p99.99( 98.20%)d 1.70( 1.13%)
0.0000 0.0027 0.0816 -0.0040 -0.4880
0.0021 0.2344 -0.0056 -0.8300 -0.0293
0.0691 0.0112 0.0400 -0.0628
147. (0.00070) RY*( 2) O 6 s( 0.04%)p99.99( 98.46%)d41.19( 1.51%)
0.0000 0.0013 0.0191 0.0007 0.0017
0.0078 -0.9550 0.0030 -0.2693 0.0184
0.0099 -0.1091 -0.0382 -0.0356
148. (0.00046) RY*( 3) O 6 s( 94.19%)p 0.05( 5.09%)d 0.01( 0.72%)
0.0000 -0.0063 0.9705 0.0168 -0.1438
0.0020 -0.0265 -0.0103 0.1707 -0.0165
0.0443 -0.0306 -0.0268 0.0578
149. (0.00017) RY*( 4) O 6 s( 3.78%)p24.30( 91.87%)d 1.15( 4.35%)
-0.0000 0.0146 0.1939 -0.0111 0.8473
-0.0078 0.1264 0.0089 -0.4296 -0.1033
0.1656 0.0206 -0.0702 0.0073
150. (0.00004) RY*( 5) O 6 s( 1.21%)p 2.27( 2.76%)d79.22( 96.03%)
151. (0.00000) RY*( 6) O 6 s( 0.06%)p12.96( 0.79%)d99.99( 99.15%)
152. (0.00001) RY*( 7) O 6 s( 0.02%)p81.97( 1.43%)d99.99( 98.56%)
153. (0.00001) RY*( 8) O 6 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%)
154. (0.00001) RY*( 9) O 6 s( 0.03%)p36.99( 1.21%)d99.99( 98.76%)
155. (0.00275) RY*( 1) O 7 s( 12.17%)p 6.71( 81.74%)d 0.50( 6.08%)
-0.0000 -0.0101 0.3488 -0.0033 -0.2655
0.0049 0.7630 0.0001 -0.4059 0.0506
-0.1318 0.0386 0.0760 0.1834
156. (0.00256) RY*( 2) O 7 s( 10.54%)p 8.34( 87.85%)d 0.15( 1.61%)
0.0000 0.0048 0.3246 0.0027 0.9202
-0.0026 0.1778 0.0008 0.0131 -0.0480
-0.0189 -0.0676 0.0922 -0.0198
157. (0.00118) RY*( 3) O 7 s( 64.97%)p 0.47( 30.79%)d 0.07( 4.23%)
-0.0000 -0.0004 0.8061 0.0040 -0.1681
0.0006 -0.5090 0.0068 -0.1432 -0.0330
-0.0684 0.1782 -0.0642 -0.0263
158. (0.00068) RY*( 4) O 7 s( 5.38%)p14.84( 79.92%)d 2.73( 14.70%)
-0.0000 -0.0049 0.2320 -0.0034 -0.1566
-0.0008 0.2962 0.0005 0.8288 -0.1413
-0.1202 0.2470 0.0962 -0.2056
159. (0.00015) RY*( 5) O 7 s( 0.18%)p12.03( 2.12%)d99.99( 97.71%)
0.0000 0.0012 0.0419 -0.0004 -0.1108
0.0012 -0.0873 -0.0018 -0.0356 0.0150
-0.4449 -0.6056 0.5247 -0.3699
160. (0.00004) RY*( 6) O 7 s( 6.10%)p 0.81( 4.96%)d14.59( 88.95%)
161. (0.00005) RY*( 7) O 7 s( 0.49%)p22.69( 11.23%)d99.99( 88.28%)
162. (0.00001) RY*( 8) O 7 s( 0.15%)p 8.02( 1.20%)d99.99( 98.65%)
163. (0.00002) RY*( 9) O 7 s( 0.04%)p10.48( 0.43%)d99.99( 99.53%)
164. (0.00195) RY*( 1) O 8 s( 0.66%)p99.99( 98.33%)d 1.54( 1.01%)
0.0000 0.0034 0.0809 0.0020 0.2864
-0.0046 -0.6236 0.0057 0.7158 -0.0489
0.0421 -0.0114 -0.0081 -0.0759
165. (0.00063) RY*( 2) O 8 s( 1.24%)p78.35( 96.91%)d 1.50( 1.85%)
-0.0000 -0.0004 0.1112 0.0068 -0.7041
0.0075 -0.6297 0.0037 -0.2769 -0.0157
0.0952 0.0529 -0.0080 0.0796
166. (0.00043) RY*( 3) O 8 s( 95.74%)p 0.04( 3.52%)d 0.01( 0.75%)
0.0000 -0.0056 0.9784 -0.0141 0.1380
0.0068 0.0657 0.0122 -0.1067 0.0137
0.0193 -0.0762 -0.0111 0.0313
167. (0.00014) RY*( 4) O 8 s( 1.21%)p77.28( 93.54%)d 4.33( 5.25%)
-0.0000 0.0168 0.1087 0.0097 -0.6081
-0.0061 0.4465 -0.0118 0.6050 0.0157
0.1830 -0.1300 -0.0337 -0.0261
168. (0.00004) RY*( 5) O 8 s( 1.02%)p 4.45( 4.53%)d92.89( 94.46%)
169. (0.00001) RY*( 6) O 8 s( 0.01%)p41.97( 0.47%)d99.99( 99.52%)
170. (0.00000) RY*( 7) O 8 s( 0.03%)p52.30( 1.56%)d99.99( 98.41%)
171. (0.00000) RY*( 8) O 8 s( 0.01%)p 1.00( 0.14%)d99.99( 99.85%)
172. (0.00001) RY*( 9) O 8 s( 0.09%)p15.33( 1.37%)d99.99( 98.54%)
173. (0.00449) RY*( 1) C 9 s( 2.85%)p32.59( 92.76%)d 1.54( 4.40%)
-0.0000 0.0088 0.1685 -0.0055 -0.4636
0.0158 0.8419 -0.0007 -0.0606 -0.0663
0.0323 -0.1883 0.0037 -0.0551
174. (0.00293) RY*( 2) C 9 s( 1.17%)p81.22( 94.82%)d 3.44( 4.02%)
0.0000 0.0011 0.1080 0.0105 0.8479
0.0057 0.4010 0.0066 -0.2613 -0.0347
-0.1510 -0.1272 -0.0017 0.0007
175. (0.00067) RY*( 3) C 9 s( 25.61%)p 2.74( 70.11%)d 0.17( 4.28%)
0.0000 0.0118 0.5059 0.0038 -0.1871
-0.0064 -0.2120 0.0277 -0.7876 0.1168
-0.0480 0.1593 0.0156 0.0347
176. (0.00014) RY*( 4) C 9 s( 47.82%)p 0.48( 23.15%)d 0.61( 29.03%)
-0.0000 -0.0097 0.6915 0.0040 0.0342
0.0030 -0.0993 -0.0085 0.4694 -0.0047
-0.3722 -0.0235 0.2122 -0.3258
177. (0.00013) RY*( 5) C 9 s( 0.31%)p31.99( 10.06%)d99.99( 89.63%)
0.0000 -0.0025 0.0560 0.0035 0.0389
-0.0109 0.2444 -0.0011 0.1980 0.5373
-0.1088 0.6552 0.0074 0.4079
178. (0.00007) RY*( 6) C 9 s( 15.54%)p 0.32( 5.02%)d 5.11( 79.43%)
179. (0.00001) RY*( 7) C 9 s( 1.51%)p 0.76( 1.14%)d64.39( 97.34%)
180. (0.00001) RY*( 8) C 9 s( 2.25%)p 0.39( 0.88%)d43.02( 96.87%)
181. (0.00002) RY*( 9) C 9 s( 2.94%)p 0.74( 2.18%)d32.31( 94.88%)
182. (0.00234) RY*( 1) H 10 s( 99.10%)p 0.01( 0.90%)
0.0048 0.9955 0.0172 0.0585 0.0726
183. (0.00021) RY*( 2) H 10 s( 0.03%)p99.99( 99.97%)
0.0020 0.0163 0.9329 -0.2928 -0.2092
184. (0.00013) RY*( 3) H 10 s( 0.02%)p99.99( 99.98%)
0.0106 0.0073 0.0688 0.7160 -0.6946
185. (0.00004) RY*( 4) H 10 s( 0.95%)p99.99( 99.05%)
186. (0.00167) RY*( 1) H 11 s( 98.23%)p 0.02( 1.77%)
0.0042 0.9911 -0.1110 0.0509 0.0528
187. (0.00022) RY*( 2) H 11 s( 0.36%)p99.99( 99.64%)
0.0002 0.0603 0.0466 -0.9942 -0.0756
188. (0.00015) RY*( 3) H 11 s( 0.08%)p99.99( 99.92%)
-0.0043 0.0273 0.6070 -0.0302 0.7936
189. (0.00005) RY*( 4) H 11 s( 1.43%)p69.02( 98.57%)
190. (0.00155) RY*( 1) H 12 s( 97.82%)p 0.02( 2.18%)
0.0053 0.9890 0.0695 -0.1103 0.0693
191. (0.00021) RY*( 2) H 12 s( 0.01%)p99.99( 99.99%)
0.0017 0.0108 0.8203 0.5669 -0.0751
192. (0.00015) RY*( 3) H 12 s( 0.01%)p 1.00( 99.99%)
0.0071 0.0064 0.1871 -0.3904 -0.9014
193. (0.00003) RY*( 4) H 12 s( 2.25%)p43.45( 97.75%)
194. (0.00422) RY*( 1) C 13 s( 2.92%)p31.67( 92.58%)d 1.54( 4.50%)
-0.0000 0.0092 0.1707 0.0160 0.9123
0.0037 0.0458 0.0055 0.3017 -0.1162
0.1544 0.0342 0.0559 0.0578
195. (0.00295) RY*( 2) C 13 s( 1.44%)p65.66( 94.48%)d 2.84( 4.08%)
0.0000 0.0014 0.1199 -0.0003 -0.2803
0.0132 0.7114 -0.0012 0.6000 -0.0492
-0.0067 0.1025 0.1070 0.1282
196. (0.00063) RY*( 3) C 13 s( 26.57%)p 2.55( 67.88%)d 0.21( 5.54%)
0.0000 0.0113 0.5154 -0.0011 -0.1930
0.0115 -0.5895 -0.0263 0.5416 0.1060
-0.1760 0.0062 -0.0966 -0.0620
197. (0.00014) RY*( 4) C 13 s( 46.05%)p 0.61( 28.22%)d 0.56( 25.73%)
-0.0000 -0.0104 0.6785 -0.0058 0.0566
0.0001 0.2502 0.0087 -0.4650 -0.0485
-0.3485 0.3607 0.0109 -0.0574
198. (0.00012) RY*( 5) C 13 s( 1.57%)p 5.47( 8.60%)d57.16( 89.83%)
-0.0000 0.0001 0.1254 0.0084 -0.1959
0.0036 -0.2111 0.0049 -0.0540 -0.5165
0.5309 0.3068 0.5039 0.0420
199. (0.00006) RY*( 6) C 13 s( 16.53%)p 0.31( 5.08%)d 4.74( 78.39%)
200. (0.00001) RY*( 7) C 13 s( 1.17%)p 0.34( 0.40%)d84.45( 98.44%)
201. (0.00002) RY*( 8) C 13 s( 0.08%)p 6.67( 0.56%)d99.99( 99.36%)
202. (0.00002) RY*( 9) C 13 s( 3.67%)p 0.64( 2.33%)d25.64( 94.00%)
203. (0.00236) RY*( 1) H 14 s( 99.13%)p 0.01( 0.87%)
0.0048 0.9956 0.0557 0.0676 -0.0324
204. (0.00021) RY*( 2) H 14 s( 0.07%)p99.99( 99.93%)
0.0021 0.0262 -0.8476 0.4482 0.2828
205. (0.00013) RY*( 3) H 14 s( 0.01%)p99.99( 99.99%)
0.0104 0.0029 0.3626 0.1011 0.9264
206. (0.00004) RY*( 4) H 14 s( 0.89%)p99.99( 99.11%)
207. (0.00156) RY*( 1) H 15 s( 97.98%)p 0.02( 2.02%)
0.0044 0.9898 0.1196 -0.0422 -0.0644
208. (0.00023) RY*( 2) H 15 s( 0.30%)p99.99( 99.70%)
0.0002 0.0547 -0.8011 -0.5069 -0.3135
209. (0.00016) RY*( 3) H 15 s( 0.08%)p99.99( 99.92%)
-0.0038 0.0278 -0.2645 0.7753 -0.5728
210. (0.00004) RY*( 4) H 15 s( 1.74%)p56.43( 98.26%)
211. (0.00160) RY*( 1) H 16 s( 98.10%)p 0.02( 1.90%)
0.0048 0.9904 -0.0904 0.0210 -0.1019
212. (0.00020) RY*( 2) H 16 s( 0.05%)p99.99( 99.95%)
0.0023 0.0217 -0.0931 0.8754 0.4739
213. (0.00015) RY*( 3) H 16 s( 0.05%)p99.99( 99.95%)
0.0087 0.0207 -0.6175 -0.4245 0.6618
214. (0.00004) RY*( 4) H 16 s( 1.90%)p51.71( 98.10%)
215. (0.00795) RY*( 1) H 17 s( 99.82%)p 0.00( 0.18%)
0.0099 0.9990 -0.0292 0.0021 -0.0313
216. (0.00018) RY*( 2) H 17 s( 0.13%)p99.99( 99.87%)
-0.0010 0.0357 0.8130 -0.4643 0.3495
217. (0.00011) RY*( 3) H 17 s( 0.16%)p99.99( 99.84%)
0.0331 -0.0230 -0.1804 -0.7738 -0.6059
218. (0.00009) RY*( 4) H 17 s( 0.02%)p99.99( 99.98%)
219. (0.00443) RY*( 1) H 18 s( 99.64%)p 0.00( 0.36%)
0.0080 0.9982 0.0028 -0.0273 0.0536
220. (0.00020) RY*( 2) H 18 s( 0.04%)p99.99( 99.96%)
0.0161 0.0097 -0.9918 0.0963 -0.0818
221. (0.00012) RY*( 3) H 18 s( 0.36%)p99.99( 99.64%)
-0.0208 0.0560 0.1262 0.7213 -0.6784
222. (0.00004) RY*( 4) H 18 s( 0.10%)p99.99( 99.90%)
223. (0.02053) RY*( 1) C 19 s( 20.27%)p 3.90( 79.04%)d 0.03( 0.69%)
-0.0000 -0.0683 0.4450 0.0537 -0.8795
-0.0007 0.1121 -0.0060 0.0361 -0.0472
0.0254 -0.0270 -0.0559 0.0147
224. (0.01257) RY*( 2) C 19 s( 0.01%)p 1.00( 59.44%)d 0.68( 40.55%)
0.0000 0.0096 0.0026 -0.0098 0.0003
-0.0530 0.6168 0.0411 -0.4576 0.3711
-0.2837 0.2233 0.3647 -0.0666
225. (0.00641) RY*( 3) C 19 s( 0.25%)p12.49( 3.13%)d99.99( 96.62%)
0.0000 0.0014 0.0500 0.0114 0.0374
0.0460 0.1057 0.0590 0.1140 0.2976
0.5836 -0.2995 0.3970 0.5382
226. (0.00361) RY*( 4) C 19 s( 3.31%)p10.25( 33.90%)d18.98( 62.79%)
-0.0000 -0.0017 0.1819 0.0218 -0.0054
-0.0118 -0.3809 0.0150 0.4394 0.1604
-0.1742 0.3762 0.6280 -0.1895
227. (0.00306) RY*( 5) C 19 s( 20.65%)p 2.76( 56.94%)d 1.09( 22.41%)
-0.0000 0.0170 0.4541 0.0405 0.3309
0.0169 0.5273 0.0202 0.4238 -0.1097
0.2707 0.1028 -0.1618 -0.3194
228. (0.00230) RY*( 6) C 19 s( 13.51%)p 2.11( 28.54%)d 4.29( 57.95%)
-0.0000 0.0001 0.3676 0.0361 0.1690
-0.0291 -0.1248 -0.0084 -0.4889 -0.6485
0.1714 0.1307 0.3225 0.0922
229. (0.00105) RY*( 7) C 19 s( 37.11%)p 0.30( 11.21%)d 1.39( 51.68%)
-0.0000 0.0124 0.6090 0.0099 0.2810
0.0161 -0.1714 -0.0265 -0.0520 0.2568
-0.4843 -0.3439 -0.1522 0.2738
230. (0.00034) RY*( 8) C 19 s( 3.60%)p 7.49( 26.95%)d19.31( 69.45%)
-0.0000 -0.0073 0.1895 0.0060 0.0255
0.0113 -0.3372 0.0071 -0.3936 0.4454
0.4257 -0.0745 -0.1001 -0.5471
231. (0.00005) RY*( 9) C 19 s( 1.43%)p 1.32( 1.89%)d67.54( 96.68%)
232. (0.00341) RY*( 1) C 20 s( 0.36%)p99.99( 93.63%)d16.90( 6.02%)
0.0000 -0.0063 0.0593 -0.0057 -0.6169
0.0239 0.7446 -0.0081 -0.0272 0.0860
-0.0735 0.1778 -0.1251 -0.0091
233. (0.00238) RY*( 2) C 20 s( 8.71%)p 9.49( 82.69%)d 0.99( 8.60%)
-0.0000 0.0230 0.2943 0.0182 -0.5333
-0.0099 -0.4005 0.0028 0.6177 -0.1549
0.0696 -0.0584 0.0000 0.2318
234. (0.00098) RY*( 3) C 20 s( 17.72%)p 2.76( 48.93%)d 1.88( 33.34%)
0.0000 -0.0140 0.4208 0.0126 -0.3525
0.0062 -0.2850 -0.0097 -0.5325 0.1283
0.1514 0.0029 0.3899 -0.3768
235. (0.00057) RY*( 4) C 20 s( 50.69%)p 0.70( 35.46%)d 0.27( 13.85%)
-0.0000 0.0041 0.7120 -0.0104 0.4331
-0.0066 0.2539 -0.0072 0.3199 0.1711
0.1674 0.1672 -0.0841 -0.2149
236. (0.00034) RY*( 5) C 20 s( 0.33%)p41.94( 13.68%)d99.99( 86.00%)
-0.0000 0.0009 0.0571 -0.0039 0.1139
-0.0046 0.3297 -0.0025 0.1225 -0.5727
-0.0755 -0.2638 0.6758 0.0064
237. (0.00013) RY*( 6) C 20 s( 0.70%)p 3.23( 2.26%)d99.99( 97.04%)
-0.0000 0.0049 0.0836 0.0082 -0.0246
0.0128 -0.1443 0.0139 0.0271 -0.3923
-0.6813 0.1895 -0.2671 -0.4950
238. (0.00009) RY*( 7) C 20 s( 0.23%)p11.81( 2.69%)d99.99( 97.08%)
239. (0.00004) RY*( 8) C 20 s( 0.10%)p16.79( 1.74%)d99.99( 98.16%)
240. (0.00003) RY*( 9) C 20 s( 21.25%)p 0.89( 18.98%)d 2.81( 59.77%)
241. (0.00391) RY*( 1) C 21 s( 5.78%)p14.19( 81.99%)d 2.12( 12.23%)
0.0000 0.0208 0.2395 0.0197 -0.0091
0.0374 0.6742 -0.0186 -0.6027 -0.0186
-0.0187 -0.0687 -0.3176 -0.1265
242. (0.00359) RY*( 2) C 21 s( 0.77%)p99.99( 85.12%)d18.38( 14.11%)
0.0000 -0.0223 0.0847 0.0380 -0.9067
-0.0067 -0.1654 0.0167 -0.0104 -0.2527
-0.0878 -0.0040 -0.2521 0.0773
243. (0.00194) RY*( 3) C 21 s( 26.28%)p 0.12( 3.26%)d 2.68( 70.47%)
0.0000 -0.0107 0.5125 0.0301 -0.1087
-0.0170 -0.0988 -0.0061 -0.0988 0.1869
0.6966 -0.2408 0.2791 0.2204
244. (0.00108) RY*( 4) C 21 s( 4.66%)p14.47( 67.40%)d 6.00( 27.95%)
0.0000 0.0164 0.2152 -0.0174 -0.0465
0.0033 0.4832 -0.0159 0.6617 0.2540
-0.0189 0.1721 -0.2542 0.3469
245. (0.00096) RY*( 5) C 21 s( 9.98%)p 0.87( 8.69%)d 8.15( 81.33%)
0.0000 -0.0034 0.3159 0.0267 -0.2464
-0.0088 0.1479 0.0006 0.0596 0.2667
-0.2865 0.3032 0.5758 -0.4864
246. (0.00027) RY*( 6) C 21 s( 12.57%)p 1.18( 14.81%)d 5.78( 72.62%)
0.0000 -0.0006 0.3545 0.0347 0.1691
-0.0164 0.1340 0.0080 0.3163 -0.7354
-0.0996 -0.3547 0.1409 -0.1725
247. (0.00026) RY*( 7) C 21 s( 9.03%)p 1.26( 11.34%)d 8.82( 79.63%)
-0.0000 0.0010 0.3005 -0.0158 0.1251
0.0024 -0.1156 0.0077 -0.2899 -0.1415
-0.4479 0.2402 0.2389 0.6789
248. (0.00003) RY*( 8) C 21 s( 30.31%)p 0.87( 26.43%)d 1.43( 43.27%)
249. (0.00003) RY*( 9) C 21 s( 0.67%)p 2.01( 1.35%)d99.99( 97.98%)
250. (0.00536) RY*( 1) C 22 s( 1.07%)p88.21( 94.61%)d 4.03( 4.32%)
-0.0000 0.0057 0.1034 0.0131 0.5484
-0.0233 -0.7995 0.0018 -0.0731 0.0294
0.0396 0.0177 -0.2006 -0.0156
251. (0.00252) RY*( 2) C 22 s( 1.63%)p51.50( 83.89%)d 8.89( 14.49%)
-0.0000 0.0258 0.1250 -0.0081 -0.5970
-0.0090 -0.4572 -0.0056 0.5228 0.1202
-0.1546 -0.0791 0.0696 -0.3089
252. (0.00119) RY*( 3) C 22 s( 3.89%)p19.37( 75.26%)d 5.37( 20.85%)
0.0000 -0.0064 0.1970 0.0020 0.3500
0.0050 0.2096 -0.0178 0.7654 -0.0117
0.4185 0.0948 0.0209 0.1544
253. (0.00069) RY*( 4) C 22 s( 37.19%)p 0.34( 12.76%)d 1.35( 50.05%)
0.0000 0.0017 0.6098 0.0131 -0.2131
0.0085 -0.0674 0.0041 -0.2782 -0.1490
0.4786 -0.4645 0.1225 0.1360
254. (0.00041) RY*( 5) C 22 s( 28.09%)p 0.10( 2.74%)d 2.46( 69.16%)
0.0000 0.0015 0.5300 0.0080 -0.1410
0.0098 -0.0419 0.0037 -0.0750 0.0646
-0.2812 0.6444 0.0583 0.4355
255. (0.00014) RY*( 6) C 22 s( 2.95%)p 3.45( 10.16%)d29.46( 86.89%)
-0.0000 -0.0044 0.1717 -0.0142 0.2374
0.0022 0.0656 -0.0241 0.2005 -0.3067
-0.6703 -0.4950 0.1626 0.2326
256. (0.00007) RY*( 7) C 22 s( 0.03%)p99.99( 5.75%)d99.99( 94.22%)
257. (0.00003) RY*( 8) C 22 s( 12.00%)p 0.83( 9.97%)d 6.50( 78.03%)
258. (0.00001) RY*( 9) C 22 s( 13.23%)p 0.37( 4.94%)d 6.19( 81.83%)
259. (0.00435) RY*( 1) C 23 s( 0.73%)p99.99( 91.69%)d10.34( 7.58%)
-0.0000 0.0101 0.0850 0.0194 0.6829
0.0050 0.0884 -0.0195 -0.6648 0.0962
-0.0522 -0.0935 -0.0252 0.2334
260. (0.00199) RY*( 2) C 23 s( 2.42%)p33.98( 82.27%)d 6.32( 15.30%)
-0.0000 0.0224 0.1540 -0.0020 -0.6320
0.0056 0.3099 -0.0022 -0.5720 -0.1420
0.0584 -0.3122 0.1785 0.0109
261. (0.00121) RY*( 3) C 23 s( 18.07%)p 3.35( 60.52%)d 1.18( 21.41%)
-0.0000 -0.0033 0.4251 0.0138 -0.1309
0.0081 -0.7329 0.0164 -0.2244 0.2954
0.0100 -0.0809 -0.1679 -0.3033
262. (0.00085) RY*( 4) C 23 s( 24.83%)p 1.38( 34.14%)d 1.65( 41.03%)
0.0000 0.0004 0.4983 0.0068 0.0257
-0.0112 0.5617 0.0080 0.1581 0.5704
0.1081 0.1379 -0.1361 -0.1891
263. (0.00031) RY*( 5) C 23 s( 34.24%)p 0.00( 0.06%)d 1.92( 65.70%)
0.0000 -0.0017 0.5852 0.0019 0.0161
0.0016 0.0045 0.0101 -0.0137 -0.6089
-0.0206 0.5069 -0.0983 0.1386
264. (0.00011) RY*( 6) C 23 s( 0.20%)p27.39( 5.35%)d99.99( 94.46%)
0.0000 -0.0022 0.0441 -0.0060 0.1134
-0.0254 0.1737 -0.0085 0.0983 -0.3295
-0.2830 -0.4942 -0.6360 -0.3273
265. (0.00008) RY*( 7) C 23 s( 10.78%)p 1.36( 14.71%)d 6.91( 74.51%)
266. (0.00002) RY*( 8) C 23 s( 8.37%)p 1.24( 10.40%)d 9.71( 81.23%)
267. (0.00001) RY*( 9) C 23 s( 0.41%)p 2.37( 0.97%)d99.99( 98.63%)
268. (0.00445) RY*( 1) C 24 s( 3.59%)p25.22( 90.55%)d 1.63( 5.86%)
-0.0000 0.0240 0.1879 -0.0294 -0.7989
-0.0100 -0.2868 -0.0165 -0.4288 0.1550
0.1152 0.1024 -0.0853 0.0592
269. (0.00185) RY*( 2) C 24 s( 3.69%)p17.22( 63.49%)d 8.90( 32.82%)
0.0000 -0.0211 0.1909 -0.0042 -0.3988
0.0089 0.4211 0.0076 0.5462 0.1433
0.0921 -0.5060 -0.2018 0.0487
270. (0.00115) RY*( 3) C 24 s( 0.60%)p99.99( 83.96%)d25.77( 15.44%)
0.0000 -0.0007 0.0774 -0.0012 0.0680
-0.0151 0.7049 0.0115 -0.5812 -0.2031
0.2275 -0.0380 -0.1544 -0.1901
271. (0.00055) RY*( 4) C 24 s( 49.15%)p 0.31( 15.25%)d 0.72( 35.61%)
0.0000 0.0056 0.7010 -0.0015 0.2676
0.0140 -0.1950 0.0109 -0.2061 0.1191
-0.4272 -0.3326 -0.1466 -0.1653
272. (0.00034) RY*( 5) C 24 s( 6.09%)p 2.50( 15.21%)d12.92( 78.70%)
-0.0000 0.0029 0.2467 -0.0024 0.0764
0.0171 -0.3612 -0.0069 0.1244 -0.6332
0.5766 -0.1459 -0.1697 -0.0599
273. (0.00016) RY*( 6) C 24 s( 5.59%)p 0.58( 3.24%)d16.30( 91.16%)
0.0000 0.0001 0.2365 -0.0006 -0.0023
-0.0196 0.1342 0.0169 -0.1172 -0.2292
-0.0420 -0.1431 0.5449 0.7348
274. (0.00005) RY*( 7) C 24 s( 0.04%)p99.99( 14.65%)d99.99( 85.32%)
275. (0.00002) RY*( 8) C 24 s( 1.77%)p 0.23( 0.41%)d55.20( 97.81%)
276. (0.00002) RY*( 9) C 24 s( 29.59%)p 0.45( 13.29%)d 1.93( 57.12%)
277. (0.00300) RY*( 1) H 25 s( 99.66%)p 0.00( 0.34%)
0.0050 0.9983 -0.0277 0.0488 -0.0145
278. (0.00019) RY*( 2) H 25 s( 0.11%)p99.99( 99.89%)
-0.0095 0.0325 0.9033 -0.2546 -0.3436
279. (0.00013) RY*( 3) H 25 s( 0.08%)p99.99( 99.92%)
-0.0115 0.0260 -0.3782 -0.8525 -0.3598
280. (0.00004) RY*( 4) H 25 s( 0.25%)p99.99( 99.75%)
281. (0.00226) RY*( 1) H 26 s( 99.25%)p 0.01( 0.75%)
0.0056 0.9962 0.0759 -0.0423 -0.0006
282. (0.00017) RY*( 2) H 26 s( 0.20%)p99.99( 99.80%)
-0.0054 0.0441 -0.0237 0.9975 -0.0495
283. (0.00015) RY*( 3) H 26 s( 0.03%)p99.99( 99.97%)
0.0010 0.0172 -0.2639 -0.0548 -0.9628
284. (0.00004) RY*( 4) H 26 s( 0.62%)p99.99( 99.38%)
285. (0.00267) RY*( 1) H 27 s( 99.11%)p 0.01( 0.89%)
0.0057 0.9955 0.0594 0.0697 -0.0239
286. (0.00022) RY*( 2) H 27 s( 0.77%)p99.99( 99.23%)
-0.0060 0.0878 -0.3055 -0.9299 0.1849
287. (0.00015) RY*( 3) H 27 s( 0.03%)p99.99( 99.97%)
0.0133 0.0105 -0.5266 0.0049 -0.8499
288. (0.00002) RY*( 4) H 27 s( 0.19%)p99.99( 99.81%)
289. (0.00224) RY*( 1) H 28 s( 99.29%)p 0.01( 0.71%)
0.0054 0.9964 0.0752 -0.0374 0.0034
290. (0.00019) RY*( 2) H 28 s( 0.02%)p99.99( 99.98%)
-0.0055 0.0118 -0.2579 -0.1190 0.9587
291. (0.00015) RY*( 3) H 28 s( 0.01%)p 1.00( 99.99%)
0.0034 0.0085 0.3362 0.9193 0.2045
292. (0.00004) RY*( 4) H 28 s( 0.78%)p99.99( 99.22%)
293. (0.00160) RY*( 1) H 29 s( 98.47%)p 0.02( 1.53%)
0.0043 0.9923 0.0313 -0.1194 0.0108
294. (0.00021) RY*( 2) H 29 s( 1.09%)p90.96( 98.91%)
-0.0039 0.1042 0.0324 0.8239 -0.5561
295. (0.00019) RY*( 3) H 29 s( 0.01%)p99.99( 99.99%)
-0.0033 0.0112 -0.9308 -0.1796 -0.3180
296. (0.00004) RY*( 4) H 29 s( 0.53%)p99.99( 99.47%)
297. (0.00144) RY*( 1) H 30 s( 99.04%)p 0.01( 0.96%)
0.0041 0.9952 -0.0631 -0.0628 -0.0411
298. (0.00020) RY*( 2) H 30 s( 0.04%)p99.99( 99.96%)
0.0079 0.0172 -0.4335 0.1239 0.8924
299. (0.00010) RY*( 3) H 30 s( 0.90%)p99.99( 99.10%)
-0.0141 0.0940 0.8296 0.4316 0.3413
300. (0.00003) RY*( 4) H 30 s( 0.12%)p99.99( 99.88%)
301. (0.00363) RY*( 1) H 31 s( 99.46%)p 0.01( 0.54%)
0.0065 0.9973 -0.0407 0.0605 0.0063
302. (0.00020) RY*( 2) H 31 s( 0.30%)p99.99( 99.70%)
-0.0110 0.0535 0.9722 -0.2276 0.0110
303. (0.00013) RY*( 3) H 31 s( 0.01%)p 1.00( 99.99%)
0.0012 0.0086 0.0025 -0.0354 -0.9993
304. (0.00005) RY*( 4) H 31 s( 0.34%)p99.99( 99.66%)
305. (0.00244) RY*( 1) H 32 s( 99.40%)p 0.01( 0.60%)
0.0053 0.9970 0.0070 -0.0071 0.0766
306. (0.00020) RY*( 2) H 32 s( 0.04%)p99.99( 99.96%)
0.0062 0.0178 -0.9896 0.0358 -0.1379
307. (0.00012) RY*( 3) H 32 s( 0.01%)p 1.00( 99.99%)
0.0002 0.0097 -0.0048 -0.9761 -0.2170
308. (0.00004) RY*( 4) H 32 s( 0.65%)p99.99( 99.35%)
309. (0.00181) RY*( 1) H 33 s( 99.45%)p 0.01( 0.55%)
0.0045 0.9973 0.0489 0.0190 0.0520
310. (0.00019) RY*( 2) H 33 s( 0.04%)p99.99( 99.96%)
-0.0045 0.0201 -0.8528 0.4585 0.2494
311. (0.00014) RY*( 3) H 33 s( 0.02%)p99.99( 99.98%)
0.0016 0.0134 0.1796 0.7061 -0.6849
312. (0.00004) RY*( 4) H 33 s( 0.58%)p99.99( 99.42%)
313. (0.00364) RY*( 1) H 34 s( 99.66%)p 0.00( 0.34%)
0.0058 0.9983 -0.0546 -0.0019 -0.0213
314. (0.00019) RY*( 2) H 34 s( 0.21%)p99.99( 99.79%)
-0.0037 0.0454 0.6052 0.5956 0.5262
315. (0.00012) RY*( 3) H 34 s( 0.02%)p99.99( 99.98%)
-0.0012 0.0154 0.0152 -0.6712 0.7409
316. (0.00005) RY*( 4) H 34 s( 0.21%)p99.99( 99.79%)
317. (0.00226) RY*( 1) O 35 s( 9.14%)p 9.64( 88.17%)d 0.29( 2.69%)
0.0000 0.0070 0.3023 0.0065 0.6865
0.0030 0.5291 -0.0012 0.3610 0.1128
0.0165 0.0436 0.1078 0.0190
318. (0.00200) RY*( 2) O 35 s( 5.04%)p17.62( 88.73%)d 1.24( 6.24%)
0.0000 -0.0081 0.2243 -0.0053 -0.5122
0.0000 0.0312 -0.0013 0.7899 -0.1033
0.2072 -0.0721 -0.0592 0.0058
319. (0.00131) RY*( 3) O 35 s( 78.78%)p 0.18( 14.23%)d 0.09( 6.99%)
0.0000 -0.0055 0.8876 -0.0021 -0.0399
0.0062 -0.2102 0.0002 -0.3107 -0.2265
0.0687 0.0006 0.0790 -0.0872
320. (0.00035) RY*( 4) O 35 s( 0.01%)p99.99( 66.83%)d99.99( 33.16%)
-0.0000 -0.0025 0.0118 0.0040 0.4429
-0.0039 -0.6460 0.0036 0.2340 0.0655
0.0739 -0.3416 -0.4322 0.1354
321. (0.00016) RY*( 5) O 35 s( 0.01%)p 1.00( 2.75%)d35.36( 97.24%)
-0.0000 -0.0011 0.0083 0.0056 0.0135
-0.0062 0.1518 0.0026 0.0647 -0.3749
-0.5423 0.0982 -0.5528 -0.4718
322. (0.00009) RY*( 6) O 35 s( 0.86%)p39.81( 34.35%)d75.08( 64.78%)
323. (0.00003) RY*( 7) O 35 s( 6.10%)p 0.66( 4.02%)d14.73( 89.88%)
324. (0.00001) RY*( 8) O 35 s( 0.02%)p20.42( 0.34%)d99.99( 99.64%)
325. (0.00001) RY*( 9) O 35 s( 0.06%)p12.57( 0.79%)d99.99( 99.15%)
326. (0.00216) RY*( 1) O 36 s( 0.19%)p99.99( 98.74%)d 5.53( 1.07%)
-0.0000 0.0026 0.0439 0.0028 0.4051
0.0066 0.7401 -0.0023 -0.5248 0.0620
-0.0545 0.0275 0.0543 -0.0122
327. (0.00068) RY*( 2) O 36 s( 1.29%)p75.11( 96.84%)d 1.45( 1.87%)
0.0000 -0.0009 0.1135 -0.0028 0.0042
0.0054 -0.5755 0.0096 -0.7982 -0.0189
-0.0559 0.0450 -0.0715 -0.0898
328. (0.00035) RY*( 3) O 36 s( 85.62%)p 0.16( 13.30%)d 0.01( 1.09%)
-0.0000 -0.0071 0.9253 -0.0185 0.2999
0.0063 -0.0839 -0.0054 0.1886 0.0410
-0.0182 -0.0799 -0.0348 0.0358
329. (0.00024) RY*( 4) O 36 s( 10.94%)p 7.90( 86.37%)d 0.25( 2.69%)
-0.0000 0.0117 0.3305 0.0067 -0.8566
-0.0047 0.3129 0.0034 -0.1786 0.1356
-0.0582 -0.0260 -0.0665 0.0071
330. (0.00004) RY*( 5) O 36 s( 1.72%)p 0.85( 1.45%)d56.32( 96.83%)
331. (0.00000) RY*( 6) O 36 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%)
332. (0.00000) RY*( 7) O 36 s( 0.21%)p 2.66( 0.56%)d99.99( 99.23%)
333. (0.00001) RY*( 8) O 36 s( 0.01%)p 1.00( 1.35%)d72.99( 98.64%)
334. (0.00001) RY*( 9) O 36 s( 0.01%)p77.57( 1.14%)d99.99( 98.85%)
335. (0.01990) RY*( 1) C 37 s( 20.49%)p 3.86( 79.01%)d 0.02( 0.51%)
-0.0000 -0.0666 0.4477 -0.0161 0.3020
-0.0469 0.8192 0.0047 -0.1589 -0.0396
0.0092 -0.0374 0.0159 0.0419
336. (0.01275) RY*( 2) C 37 s( 0.05%)p99.99( 58.88%)d99.99( 41.08%)
-0.0000 -0.0141 0.0169 -0.0383 0.4397
0.0039 -0.1057 -0.0561 0.6161 -0.3579
0.0555 -0.4497 -0.0082 0.2779
337. (0.00648) RY*( 3) C 37 s( 0.22%)p12.60( 2.78%)d99.99( 97.00%)
0.0000 0.0016 0.0469 0.0526 0.0934
-0.0295 -0.0717 -0.0437 -0.0916 -0.6181
0.4296 0.1700 -0.1703 -0.5878
338. (0.00358) RY*( 4) C 37 s( 5.33%)p 5.52( 29.39%)d12.25( 65.28%)
-0.0000 -0.0045 0.2308 0.0053 0.3163
-0.0277 -0.0956 0.0144 0.4286 0.4270
-0.2985 0.2374 -0.2527 -0.5110
339. (0.00300) RY*( 5) C 37 s( 17.00%)p 3.52( 59.88%)d 1.36( 23.12%)
-0.0000 0.0181 0.4119 0.0072 0.3448
-0.0448 -0.4624 -0.0136 -0.5136 -0.0718
-0.1839 -0.0413 -0.3514 0.2590
340. (0.00214) RY*( 6) C 37 s( 12.13%)p 2.51( 30.46%)d 4.73( 57.41%)
-0.0000 0.0018 0.3483 -0.0219 -0.5493
-0.0298 0.0036 0.0238 0.0302 -0.1172
-0.2945 -0.6062 -0.1434 -0.2926
341. (0.00107) RY*( 7) C 37 s( 39.97%)p 0.29( 11.53%)d 1.21( 48.50%)
0.0000 0.0139 0.6321 -0.0278 -0.1379
-0.0010 -0.2702 -0.0184 0.1488 0.1537
0.4103 0.1138 0.5263 0.0559
342. (0.00025) RY*( 8) C 37 s( 3.49%)p 7.63( 26.60%)d20.06( 69.92%)
-0.0000 -0.0084 0.1865 0.0048 -0.3936
-0.0082 0.1066 -0.0137 0.3153 -0.0628
0.2003 0.3546 -0.6170 0.3856
343. (0.00005) RY*( 9) C 37 s( 1.49%)p 1.67( 2.49%)d64.24( 96.01%)
344. (0.00314) RY*( 1) C 38 s( 0.28%)p99.99( 93.11%)d23.59( 6.61%)
0.0000 -0.0080 0.0523 -0.0054 0.1993
0.0068 0.6469 -0.0240 -0.6872 0.0372
-0.1486 0.1443 0.0939 0.1142
345. (0.00244) RY*( 2) C 38 s( 7.60%)p11.02( 83.69%)d 1.15( 8.72%)
-0.0000 0.0235 0.2746 -0.0016 0.7489
-0.0177 0.2758 0.0098 0.4467 -0.1747
-0.0026 -0.1745 0.1096 -0.1190
346. (0.00097) RY*( 3) C 38 s( 30.33%)p 1.05( 31.95%)d 1.24( 37.72%)
0.0000 -0.0129 0.5506 -0.0131 -0.3486
-0.0060 0.3818 -0.0037 0.2280 0.1984
0.0330 0.1116 -0.5500 -0.1473
347. (0.00052) RY*( 4) C 38 s( 38.49%)p 0.89( 34.36%)d 0.71( 27.15%)
-0.0000 0.0056 0.6204 -0.0015 0.1945
0.0129 -0.5051 0.0058 -0.2244 -0.1331
-0.1711 0.2988 -0.0417 0.3654
348. (0.00030) RY*( 5) C 38 s( 3.24%)p 7.35( 23.77%)d22.56( 73.00%)
-0.0000 0.0031 0.1798 0.0021 0.1401
0.0087 -0.2745 0.0028 -0.3776 0.3174
-0.1559 -0.5967 -0.1441 -0.4776
349. (0.00011) RY*( 6) C 38 s( 1.10%)p 2.89( 3.17%)d87.29( 95.74%)
0.0000 0.0039 0.1047 0.0043 0.0135
-0.0193 0.0470 -0.0116 0.1695 0.7725
0.0807 -0.1612 0.3233 0.4729
350. (0.00007) RY*( 7) C 38 s( 0.80%)p 7.85( 6.24%)d99.99( 92.96%)
351. (0.00004) RY*( 8) C 38 s( 5.04%)p 1.32( 6.64%)d17.54( 88.33%)
352. (0.00002) RY*( 9) C 38 s( 13.22%)p 1.30( 17.15%)d 5.27( 69.63%)
353. (0.00393) RY*( 1) C 39 s( 5.28%)p16.06( 84.84%)d 1.87( 9.88%)
0.0000 0.0238 0.2286 -0.0228 -0.5898
-0.0064 0.0791 -0.0386 -0.7016 -0.0184
0.0633 -0.0277 0.0100 0.3059
354. (0.00353) RY*( 2) C 39 s( 1.58%)p52.20( 82.37%)d10.17( 16.05%)
0.0000 -0.0194 0.1241 0.0005 0.1660
-0.0431 0.8858 -0.0004 0.0982 -0.0194
-0.0746 -0.2642 0.2039 0.2077
355. (0.00194) RY*( 3) C 39 s( 24.52%)p 0.18( 4.51%)d 2.89( 70.97%)
0.0000 -0.0118 0.4950 -0.0145 -0.0828
-0.0287 0.1433 0.0160 0.1282 -0.5976
0.2727 0.1154 -0.3857 -0.3407
356. (0.00104) RY*( 4) C 39 s( 2.87%)p19.34( 55.47%)d14.53( 41.66%)
-0.0000 0.0162 0.1686 -0.0083 0.5956
0.0259 -0.1803 -0.0045 -0.4084 -0.4148
-0.0385 0.1692 0.4488 0.1141
357. (0.00096) RY*( 5) C 39 s( 13.33%)p 1.32( 17.54%)d 5.19( 69.13%)
0.0000 0.0012 0.3651 -0.0100 0.2820
-0.0198 0.1727 0.0061 -0.2559 0.5629
-0.1978 0.4485 -0.2794 -0.2368
358. (0.00030) RY*( 6) C 39 s( 1.42%)p15.94( 22.61%)d53.54( 75.97%)
0.0000 -0.0008 0.1191 -0.0101 0.3987
-0.0376 -0.1807 0.0133 -0.1811 0.1296
0.2251 -0.6307 -0.4909 0.2311
359. (0.00027) RY*( 7) C 39 s( 16.88%)p 0.26( 4.34%)d 4.67( 78.78%)
-0.0000 0.0011 0.4108 0.0089 -0.1282
-0.0104 -0.1635 0.0071 -0.0039 0.1892
-0.1287 -0.5009 0.4376 -0.5413
360. (0.00003) RY*( 8) C 39 s( 0.62%)p 2.21( 1.36%)d99.99( 98.02%)
361. (0.00003) RY*( 9) C 39 s( 33.55%)p 0.81( 27.33%)d 1.17( 39.12%)
362. (0.00494) RY*( 1) C 40 s( 1.49%)p62.86( 93.37%)d 3.47( 5.15%)
-0.0000 0.0093 0.1215 -0.0016 -0.2295
-0.0109 -0.4565 0.0239 0.8197 -0.0872
0.0000 0.0415 0.0537 0.1982
363. (0.00241) RY*( 2) C 40 s( 1.26%)p65.13( 82.09%)d13.21( 16.65%)
-0.0000 0.0261 0.1092 -0.0008 0.7107
0.0105 0.3785 0.0083 0.4152 0.3217
0.1343 0.0898 -0.1751 0.0793
364. (0.00106) RY*( 3) C 40 s( 9.08%)p 6.72( 61.05%)d 3.29( 29.87%)
0.0000 -0.0062 0.3013 -0.0148 0.5563
-0.0001 -0.5138 -0.0045 -0.1918 -0.5042
-0.0795 -0.0201 -0.1649 -0.1028
365. (0.00063) RY*( 4) C 40 s( 26.42%)p 0.78( 20.69%)d 2.00( 52.89%)
0.0000 0.0025 0.5140 0.0027 -0.2679
-0.0133 0.3569 -0.0070 0.0867 -0.3205
0.4543 -0.3439 -0.2779 -0.1557
366. (0.00042) RY*( 5) C 40 s( 33.22%)p 0.17( 5.65%)d 1.84( 61.13%)
0.0000 0.0024 0.5763 0.0028 -0.0644
-0.0094 0.2181 -0.0115 0.0677 0.0461
-0.5381 0.2510 0.3766 -0.3389
367. (0.00014) RY*( 6) C 40 s( 4.48%)p 2.67( 11.98%)d18.65( 83.54%)
-0.0000 -0.0051 0.2116 -0.0198 0.1359
0.0203 -0.2982 -0.0005 -0.1076 0.4068
0.3979 -0.4019 0.5818 -0.1078
368. (0.00002) RY*( 7) C 40 s( 3.14%)p 1.05( 3.29%)d29.82( 93.57%)
369. (0.00003) RY*( 8) C 40 s( 5.46%)p 2.96( 16.14%)d14.36( 78.40%)
370. (0.00001) RY*( 9) C 40 s( 15.55%)p 0.37( 5.82%)d 5.06( 78.64%)
371. (0.00457) RY*( 1) C 41 s( 0.49%)p99.99( 92.48%)d14.47( 7.03%)
-0.0000 0.0068 0.0694 -0.0232 -0.8053
-0.0139 -0.5199 -0.0044 -0.0726 -0.0781
0.1126 0.0901 0.1930 -0.0785
372. (0.00211) RY*( 2) C 41 s( 3.17%)p26.23( 83.05%)d 4.35( 13.78%)
0.0000 0.0220 0.1766 -0.0044 -0.4266
0.0006 0.7476 -0.0064 -0.2992 -0.0147
0.2482 -0.2087 -0.0651 -0.1679
373. (0.00127) RY*( 3) C 41 s( 15.66%)p 4.19( 65.57%)d 1.20( 18.78%)
0.0000 -0.0035 0.3957 0.0129 -0.1829
-0.0170 0.1776 -0.0091 0.7682 0.0900
0.1397 0.2101 -0.1585 0.3015
374. (0.00084) RY*( 4) C 41 s( 27.60%)p 1.04( 28.75%)d 1.58( 43.65%)
0.0000 0.0001 0.5253 0.0060 0.1425
-0.0097 -0.0508 0.0110 -0.5142 -0.0381
0.0332 0.5958 -0.1377 0.2449
375. (0.00031) RY*( 5) C 41 s( 31.92%)p 0.01( 0.19%)d 2.13( 67.89%)
0.0000 -0.0018 0.5650 0.0084 -0.0230
-0.0048 -0.0320 -0.0012 -0.0146 -0.0533
-0.6626 -0.4438 0.1969 0.0358
376. (0.00011) RY*( 6) C 41 s( 0.25%)p14.97( 3.77%)d99.99( 95.97%)
0.0000 0.0004 0.0502 0.0064 -0.0236
-0.0055 0.0659 -0.0247 0.1793 -0.1603
-0.3297 0.3944 -0.2456 -0.7807
377. (0.00009) RY*( 7) C 41 s( 11.80%)p 1.28( 15.15%)d 6.19( 73.05%)
378. (0.00004) RY*( 8) C 41 s( 9.13%)p 1.12( 10.24%)d 8.83( 80.63%)
379. (0.00001) RY*( 9) C 41 s( 0.04%)p24.93( 0.91%)d99.99( 99.05%)
380. (0.00439) RY*( 1) C 42 s( 3.20%)p28.41( 90.90%)d 1.84( 5.90%)
-0.0000 0.0257 0.1770 -0.0053 -0.1972
0.0334 0.8865 0.0118 0.2879 -0.1450
-0.0568 0.1791 0.0078 0.0512
381. (0.00208) RY*( 2) C 42 s( 1.95%)p39.46( 77.11%)d10.71( 20.93%)
0.0000 -0.0186 0.1385 0.0001 0.8307
0.0039 0.2161 -0.0121 -0.1847 -0.1141
0.4269 0.0238 0.0814 0.0828
382. (0.00129) RY*( 3) C 42 s( 3.48%)p21.67( 75.42%)d 6.06( 21.10%)
-0.0000 -0.0053 0.1865 0.0200 -0.3977
-0.0010 0.1313 0.0085 -0.7605 -0.1583
0.2555 -0.1694 -0.1255 0.2761
383. (0.00056) RY*( 4) C 42 s( 40.58%)p 0.32( 13.17%)d 1.14( 46.24%)
0.0000 0.0038 0.6370 0.0130 -0.1963
-0.0015 -0.1961 -0.0111 0.2333 0.4128
0.3919 0.1578 0.3093 0.1338
384. (0.00031) RY*( 5) C 42 s( 18.66%)p 0.66( 12.29%)d 3.70( 69.05%)
0.0000 0.0022 0.4320 -0.0056 0.0799
0.0022 -0.0988 -0.0165 0.3262 -0.3040
-0.1177 -0.6853 -0.3062 0.1447
385. (0.00016) RY*( 6) C 42 s( 1.60%)p 1.56( 2.51%)d59.85( 95.89%)
-0.0000 0.0013 0.1266 0.0173 -0.1259
-0.0044 0.0353 0.0196 -0.0853 -0.2560
0.1967 -0.2195 0.3145 -0.8412
386. (0.00007) RY*( 7) C 42 s( 11.05%)p 1.76( 19.50%)d 6.28( 69.44%)
387. (0.00004) RY*( 8) C 42 s( 18.18%)p 0.37( 6.76%)d 4.13( 75.06%)
388. (0.00002) RY*( 9) C 42 s( 1.38%)p 1.73( 2.40%)d69.56( 96.22%)
389. (0.00230) RY*( 1) H 43 s( 99.59%)p 0.00( 0.41%)
0.0041 0.9979 -0.0404 0.0332 -0.0374
390. (0.00019) RY*( 2) H 43 s( 0.00%)p 1.00(100.00%)
0.0056 -0.0027 0.6202 0.7830 -0.0466
391. (0.00011) RY*( 3) H 43 s( 0.01%)p 1.00( 99.99%)
0.0075 -0.0033 0.3977 -0.3652 -0.8417
392. (0.00004) RY*( 4) H 43 s( 0.51%)p99.99( 99.49%)
393. (0.00235) RY*( 1) H 44 s( 99.38%)p 0.01( 0.62%)
0.0056 0.9969 -0.0225 -0.0655 0.0379
394. (0.00018) RY*( 2) H 44 s( 0.12%)p99.99( 99.88%)
-0.0055 0.0337 0.0920 -0.0931 -0.9908
395. (0.00014) RY*( 3) H 44 s( 0.05%)p99.99( 99.95%)
-0.0000 0.0223 -0.8254 0.5495 -0.1275
396. (0.00004) RY*( 4) H 44 s( 0.55%)p99.99( 99.45%)
397. (0.00275) RY*( 1) H 45 s( 99.09%)p 0.01( 0.91%)
0.0058 0.9954 -0.0377 -0.0486 -0.0726
398. (0.00022) RY*( 2) H 45 s( 0.77%)p99.99( 99.23%)
-0.0053 0.0878 0.2281 0.2028 0.9482
399. (0.00014) RY*( 3) H 45 s( 0.03%)p99.99( 99.97%)
0.0133 0.0120 -0.6483 0.7611 -0.0078
400. (0.00002) RY*( 4) H 45 s( 0.20%)p99.99( 99.80%)
401. (0.00221) RY*( 1) H 46 s( 99.19%)p 0.01( 0.81%)
0.0055 0.9959 -0.0211 -0.0761 0.0430
402. (0.00018) RY*( 2) H 46 s( 0.03%)p99.99( 99.97%)
-0.0049 0.0163 0.9968 -0.0751 -0.0216
403. (0.00015) RY*( 3) H 46 s( 0.02%)p99.99( 99.98%)
0.0041 0.0121 -0.0472 -0.3556 -0.9334
404. (0.00004) RY*( 4) H 46 s( 0.86%)p99.99( 99.14%)
405. (0.00160) RY*( 1) H 47 s( 98.71%)p 0.01( 1.29%)
0.0042 0.9935 -0.0065 -0.0423 0.1052
406. (0.00019) RY*( 2) H 47 s( 0.13%)p99.99( 99.87%)
-0.0038 0.0365 -0.0785 0.9950 0.0500
407. (0.00020) RY*( 3) H 47 s( 0.77%)p99.99( 99.23%)
-0.0040 0.0879 -0.5011 0.0005 -0.8609
408. (0.00004) RY*( 4) H 47 s( 0.48%)p99.99( 99.52%)
409. (0.00145) RY*( 1) H 48 s( 99.16%)p 0.01( 0.84%)
0.0041 0.9958 -0.0176 0.0666 0.0603
410. (0.00020) RY*( 2) H 48 s( 0.03%)p99.99( 99.97%)
0.0076 0.0141 0.9849 0.1399 -0.1009
411. (0.00010) RY*( 3) H 48 s( 0.81%)p99.99( 99.19%)
-0.0148 0.0887 0.0725 -0.8674 -0.4840
412. (0.00003) RY*( 4) H 48 s( 0.11%)p99.99( 99.89%)
413. (0.00191) RY*( 1) H 49 s( 99.07%)p 0.01( 0.93%)
0.0050 0.9953 0.0334 -0.0207 -0.0881
414. (0.00020) RY*( 2) H 49 s( 0.03%)p99.99( 99.97%)
-0.0040 0.0153 -0.5948 -0.7926 0.1334
415. (0.00013) RY*( 3) H 49 s( 0.13%)p99.99( 99.87%)
0.0024 0.0354 -0.8017 0.5950 -0.0435
416. (0.00004) RY*( 4) H 49 s( 0.88%)p99.99( 99.12%)
417. (0.00401) RY*( 1) H 50 s( 99.69%)p 0.00( 0.31%)
0.0063 0.9984 0.0536 -0.0126 -0.0078
418. (0.00018) RY*( 2) H 50 s( 0.01%)p 1.00( 99.99%)
0.0093 0.0009 0.2006 0.9771 -0.0706
419. (0.00012) RY*( 3) H 50 s( 0.04%)p99.99( 99.96%)
-0.0017 0.0211 -0.2257 0.1162 0.9670
420. (0.00004) RY*( 4) H 50 s( 0.36%)p99.99( 99.64%)
421. (0.00181) RY*( 1) H 51 s( 99.45%)p 0.01( 0.55%)
0.0044 0.9972 0.0206 -0.0628 -0.0334
422. (0.00019) RY*( 2) H 51 s( 0.05%)p99.99( 99.95%)
-0.0045 0.0222 0.7368 0.6631 -0.1299
423. (0.00014) RY*( 3) H 51 s( 0.00%)p 1.00(100.00%)
-0.0005 0.0018 -0.4417 0.3271 -0.8354
424. (0.00004) RY*( 4) H 51 s( 0.59%)p99.99( 99.41%)
425. (0.00455) RY*( 1) H 52 s( 99.60%)p 0.00( 0.40%)
0.0078 0.9980 0.0242 0.0576 0.0113
426. (0.00018) RY*( 2) H 52 s( 0.21%)p99.99( 99.79%)
-0.0075 0.0452 0.2298 -0.7608 -0.6052
427. (0.00013) RY*( 3) H 52 s( 0.09%)p99.99( 99.91%)
-0.0158 0.0247 -0.9179 0.0378 -0.3940
428. (0.00007) RY*( 4) H 52 s( 0.22%)p99.99( 99.78%)
429. (0.00218) RY*( 1) O 53 s( 10.23%)p 8.56( 87.59%)d 0.21( 2.18%)
-0.0000 0.0040 0.3198 -0.0031 0.4710
-0.0033 -0.6181 -0.0020 -0.5216 -0.0614
0.0057 0.0910 -0.0583 -0.0794
430. (0.00196) RY*( 2) O 53 s( 0.01%)p99.99( 93.73%)d99.99( 6.25%)
-0.0000 0.0096 -0.0064 -0.0023 -0.8242
-0.0076 -0.4787 -0.0014 -0.1697 0.1718
-0.0314 0.1427 0.0613 -0.0890
431. (0.00136) RY*( 3) O 53 s( 82.41%)p 0.12( 9.87%)d 0.09( 7.72%)
-0.0000 -0.0066 0.9078 0.0012 -0.1742
0.0023 0.1297 -0.0059 0.2268 -0.0063
-0.0632 -0.2283 -0.1409 -0.0354
432. (0.00034) RY*( 4) O 53 s( 0.02%)p99.99( 67.01%)d99.99( 32.96%)
-0.0000 0.0025 0.0152 -0.0018 -0.0731
0.0050 0.5149 -0.0031 -0.6322 0.2915
-0.3494 0.0404 -0.2070 -0.2794
433. (0.00016) RY*( 5) O 53 s( 0.07%)p33.57( 2.49%)d99.99( 97.43%)
0.0000 -0.0011 0.0272 0.0007 0.0474
-0.0087 -0.0458 0.0084 -0.1430 0.4817
-0.1905 -0.3321 0.2637 0.7254
434. (0.00010) RY*( 6) O 53 s( 0.74%)p45.98( 33.87%)d88.80( 65.40%)
435. (0.00003) RY*( 7) O 53 s( 6.40%)p 0.66( 4.21%)d13.96( 89.39%)
436. (0.00001) RY*( 8) O 53 s( 0.02%)p27.12( 0.50%)d99.99( 99.48%)
437. (0.00001) RY*( 9) O 53 s( 0.12%)p 7.74( 0.94%)d99.99( 98.93%)
438. (0.00225) RY*( 1) O 54 s( 0.10%)p99.99( 98.95%)d 9.33( 0.95%)
-0.0000 0.0021 0.0318 -0.0062 -0.5907
-0.0020 -0.2169 -0.0044 -0.7704 0.0566
0.0055 0.0696 0.0084 -0.0366
439. (0.00067) RY*( 2) O 54 s( 1.74%)p55.42( 96.56%)d 0.98( 1.70%)
-0.0000 -0.0008 0.1320 0.0076 -0.7796
-0.0032 0.2985 -0.0077 0.5183 0.0615
-0.0522 -0.0008 0.0003 0.1024
440. (0.00035) RY*( 3) O 54 s( 7.52%)p12.05( 90.64%)d 0.24( 1.83%)
0.0000 -0.0134 0.2739 -0.0064 -0.0909
0.0174 -0.8918 -0.0057 0.3203 -0.1040
0.0505 -0.0321 -0.0589 0.0213
441. (0.00033) RY*( 4) O 54 s( 89.48%)p 0.10( 9.07%)d 0.02( 1.45%)
0.0000 0.0007 0.9459 0.0052 0.1531
0.0127 0.2207 -0.0039 -0.1354 0.0295
0.0719 0.0199 0.0897 0.0072
442. (0.00005) RY*( 5) O 54 s( 0.87%)p 0.25( 0.22%)d99.99( 98.92%)
443. (0.00001) RY*( 6) O 54 s( 0.06%)p37.01( 2.12%)d99.99( 97.83%)
444. (0.00000) RY*( 7) O 54 s( 0.19%)p 3.30( 0.64%)d99.99( 99.17%)
445. (0.00001) RY*( 8) O 54 s( 0.02%)p26.64( 0.56%)d99.99( 99.42%)
446. (0.00001) RY*( 9) O 54 s( 0.01%)p 1.00( 1.59%)d61.73( 98.40%)
447. (0.08353) BD*( 1) C 1 - C 4
( 52.35%) 0.7235* C 1 s( 38.74%)p 1.58( 61.19%)d 0.00( 0.07%)
0.0001 0.6213 -0.0374 0.4818 -0.0182
-0.5832 0.0131 0.1974 0.0112 -0.0201
0.0044 -0.0028 -0.0019 -0.0147
( 47.65%) -0.6903* C 4 s( 26.62%)p 2.75( 73.31%)d 0.00( 0.07%)
0.0001 0.5159 -0.0067 -0.4997 -0.0124
0.6663 -0.0031 -0.1977 0.0149 -0.0188
0.0079 -0.0102 -0.0065 -0.0102
448. (0.09982) BD*( 1) C 1 - O 7
( 70.06%) 0.8370* C 1 s( 27.39%)p 2.64( 72.28%)d 0.01( 0.33%)
-0.0001 0.5232 0.0108 0.0048 -0.0240
0.2905 0.0405 -0.7973 -0.0230 0.0077
-0.0077 -0.0257 -0.0023 0.0498
( 29.94%) -0.5472* O 7 s( 33.03%)p 2.03( 66.89%)d 0.00( 0.07%)
-0.0001 0.5747 0.0036 -0.0535 -0.0076
-0.2574 0.0074 0.7744 0.0086 -0.0019
0.0039 -0.0200 -0.0056 0.0172
449. (0.01849) BD*( 1) C 1 - O 8
( 66.86%) 0.8177* C 1 s( 33.22%)p 2.00( 66.60%)d 0.01( 0.18%)
-0.0003 0.5740 0.0524 -0.4328 -0.0452
0.4344 0.0339 0.5351 0.0202 -0.0188
-0.0263 0.0271 0.0013 0.0039
( 33.14%) -0.5757* O 8 s( 43.57%)p 1.29( 56.34%)d 0.00( 0.09%)
0.0000 0.6598 0.0178 0.5347 0.0123
-0.2429 -0.0066 -0.4670 -0.0139 -0.0116
-0.0225 0.0132 0.0086 0.0027
450. (0.19489) BD*( 2) C 1 - O 8
( 68.69%) 0.8288* C 1 s( 0.46%)p99.99( 98.99%)d 1.20( 0.55%)
0.0000 -0.0671 -0.0082 0.7577 -0.0143
0.6171 -0.0226 0.1847 -0.0144 -0.0063
0.0295 0.0381 -0.0527 0.0190
( 31.31%) -0.5596* O 8 s( 0.51%)p99.99( 99.33%)d 0.31( 0.16%)
-0.0000 -0.0713 -0.0010 0.6501 0.0043
0.7022 0.0053 0.2784 0.0037 0.0058
-0.0098 -0.0226 0.0288 -0.0105
451. (0.08057) BD*( 1) C 2 - C 3
( 48.23%) 0.6944* C 2 s( 26.59%)p 2.76( 73.35%)d 0.00( 0.07%)
-0.0001 -0.5156 0.0062 -0.7711 -0.0092
0.1149 0.0044 -0.3539 0.0169 0.0057
-0.0190 0.0028 -0.0160 0.0048
( 51.77%) -0.7195* C 3 s( 39.36%)p 1.54( 60.58%)d 0.00( 0.06%)
-0.0001 -0.6263 0.0363 0.6913 -0.0239
-0.1437 0.0018 0.3265 0.0090 0.0067
-0.0125 0.0003 -0.0172 0.0114
452. (0.04274) BD*( 1) C 2 - O 7
( 69.22%) 0.8320* C 2 s( 18.19%)p 4.48( 81.51%)d 0.02( 0.30%)
-0.0002 0.4260 0.0216 -0.4879 -0.0270
0.4677 0.0298 0.5972 -0.0076 -0.0229
-0.0324 0.0341 0.0008 0.0160
( 30.78%) -0.5548* O 7 s( 28.74%)p 2.48( 71.19%)d 0.00( 0.07%)
-0.0001 0.5361 -0.0001 0.4562 -0.0066
-0.4777 0.0070 -0.5248 -0.0082 -0.0206
-0.0101 0.0101 -0.0041 -0.0077
453. (0.01107) BD*( 1) C 2 - C 13
( 48.26%) 0.6947* C 2 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.04%)
0.0001 -0.5504 -0.0178 -0.0242 0.0176
-0.4333 0.0049 0.7125 -0.0106 -0.0016
0.0013 0.0165 0.0038 -0.0091
( 51.74%) -0.7193* C 13 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.05%)
-0.0005 -0.5335 -0.0165 0.0192 0.0128
0.4184 0.0056 -0.7341 -0.0076 -0.0004
0.0009 0.0163 0.0045 -0.0132
454. (0.02906) BD*( 1) C 2 - H 18
( 36.34%) 0.6029* C 2 s( 24.93%)p 3.01( 75.04%)d 0.00( 0.03%)
-0.0002 0.4989 -0.0184 -0.4051 -0.0078
-0.7600 0.0114 -0.0912 -0.0158 0.0100
0.0006 -0.0025 -0.0118 -0.0101
( 63.66%) -0.7979* H 18 s( 99.87%)p 0.00( 0.13%)
0.9993 -0.0074 0.0187 0.0304 0.0045
455. (0.09701) BD*( 1) C 3 - O 5
( 70.12%) 0.8374* C 3 s( 27.18%)p 2.67( 72.50%)d 0.01( 0.32%)
-0.0001 0.5212 0.0119 0.0385 0.0397
-0.2181 -0.0082 0.8204 0.0357 0.0011
-0.0054 -0.0213 -0.0078 0.0518
( 29.88%) -0.5466* O 5 s( 33.45%)p 1.99( 66.47%)d 0.00( 0.07%)
-0.0001 0.5784 0.0035 0.0124 0.0112
0.1911 0.0018 -0.7924 -0.0059 -0.0022
0.0099 -0.0101 -0.0004 0.0231
456. (0.01852) BD*( 1) C 3 - O 6
( 67.02%) 0.8187* C 3 s( 33.17%)p 2.01( 66.65%)d 0.01( 0.18%)
-0.0003 0.5735 0.0527 0.7163 0.0593
0.0958 -0.0023 -0.3749 -0.0135 0.0080
-0.0311 -0.0013 0.0265 -0.0106
( 32.98%) -0.5742* O 6 s( 44.20%)p 1.26( 55.71%)d 0.00( 0.09%)
0.0000 0.6646 0.0169 -0.6315 -0.0153
-0.0039 -0.0020 0.3974 0.0116 0.0020
-0.0237 -0.0000 0.0173 -0.0035
457. (0.20637) BD*( 2) C 3 - O 6
( 69.76%) 0.8352* C 3 s( 0.11%)p99.99( 99.33%)d 5.33( 0.57%)
0.0000 -0.0326 -0.0007 0.0405 0.0026
0.9570 -0.0319 0.2733 -0.0048 0.0614
0.0162 -0.0358 -0.0022 -0.0188
( 30.24%) -0.5499* O 6 s( 0.10%)p99.99( 99.74%)d 1.47( 0.15%)
-0.0000 -0.0321 -0.0011 0.1174 0.0039
0.9598 0.0058 0.2499 -0.0006 -0.0327
-0.0062 0.0179 -0.0012 0.0093
458. (0.04489) BD*( 1) C 4 - O 5
( 69.73%) 0.8350* C 4 s( 17.97%)p 4.55( 81.73%)d 0.02( 0.30%)
-0.0002 0.4233 0.0226 0.7869 0.0379
0.1390 -0.0080 -0.4209 0.0130 0.0149
-0.0413 -0.0109 0.0310 -0.0062
( 30.27%) -0.5502* O 5 s( 28.86%)p 2.46( 71.07%)d 0.00( 0.07%)
-0.0002 0.5372 -0.0005 -0.7561 0.0080
-0.1342 -0.0054 0.3476 0.0087 0.0028
-0.0046 -0.0007 0.0230 -0.0111
459. (0.01094) BD*( 1) C 4 - C 9
( 48.39%) 0.6956* C 4 s( 30.16%)p 2.31( 69.81%)d 0.00( 0.04%)
0.0000 -0.5488 -0.0182 -0.1538 -0.0097
0.0660 0.0084 -0.8184 0.0122 0.0017
-0.0074 0.0003 -0.0002 -0.0180
( 51.61%) -0.7184* C 9 s( 28.56%)p 2.50( 71.39%)d 0.00( 0.05%)
-0.0005 -0.5342 -0.0162 0.1301 -0.0060
-0.0851 0.0091 0.8304 0.0114 0.0008
-0.0056 0.0033 -0.0004 -0.0204
460. (0.03010) BD*( 1) C 4 - H 17
( 36.45%) 0.6038* C 4 s( 25.29%)p 2.95( 74.67%)d 0.00( 0.03%)
0.0002 -0.5026 0.0185 0.3204 -0.0084
0.7290 0.0037 0.3351 -0.0167 -0.0096
-0.0084 -0.0121 0.0053 0.0023
( 63.55%) -0.7972* H 17 s( 99.87%)p 0.00( 0.13%)
-0.9993 0.0092 -0.0139 -0.0305 -0.0119
461. (0.00752) BD*( 1) C 9 - H 10
( 38.30%) 0.6189* C 9 s( 23.82%)p 3.20( 76.15%)d 0.00( 0.03%)
-0.0000 -0.4880 0.0055 -0.3736 -0.0006
-0.7167 0.0111 -0.3285 -0.0166 -0.0102
-0.0033 -0.0078 0.0075 0.0057
( 61.70%) -0.7855* H 10 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0023 0.0128 0.0253 0.0121
462. (0.00441) BD*( 1) C 9 - H 11
( 37.83%) 0.6150* C 9 s( 23.79%)p 3.20( 76.19%)d 0.00( 0.03%)
-0.0000 -0.4877 0.0048 0.7547 -0.0098
0.1306 -0.0000 -0.4182 -0.0149 -0.0041
0.0093 0.0019 -0.0116 0.0053
( 62.17%) -0.7885* H 11 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0005 -0.0274 -0.0026 0.0154
463. (0.00633) BD*( 1) C 9 - H 12
( 38.61%) 0.6213* C 9 s( 23.83%)p 3.19( 76.14%)d 0.00( 0.03%)
-0.0000 -0.4882 0.0026 -0.5229 0.0037
0.6793 -0.0085 -0.1619 -0.0149 0.0136
-0.0006 0.0027 0.0041 0.0085
( 61.39%) -0.7835* H 12 s( 99.91%)p 0.00( 0.09%)
-0.9995 0.0011 0.0186 -0.0231 0.0059
464. (0.00752) BD*( 1) C 13 - H 14
( 38.33%) 0.6191* C 13 s( 23.85%)p 3.19( 76.12%)d 0.00( 0.03%)
-0.0000 -0.4884 0.0056 -0.3763 0.0061
-0.7805 -0.0023 -0.1001 0.0193 -0.0111
-0.0018 -0.0047 0.0078 0.0073
( 61.67%) -0.7853* H 14 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0023 0.0132 0.0277 0.0030
465. (0.00428) BD*( 1) C 13 - H 15
( 38.11%) 0.6173* C 13 s( 23.76%)p 3.21( 76.21%)d 0.00( 0.03%)
-0.0000 -0.4874 0.0045 -0.4533 0.0034
0.4473 -0.0139 0.5968 0.0119 0.0094
0.0086 -0.0104 0.0013 -0.0004
( 61.89%) -0.7867* H 15 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0003 0.0175 -0.0147 -0.0213
466. (0.00585) BD*( 1) C 13 - H 16
( 38.16%) 0.6178* C 13 s( 23.89%)p 3.18( 76.08%)d 0.00( 0.03%)
0.0000 0.4888 -0.0030 -0.8075 0.0118
0.1227 0.0078 -0.3058 -0.0092 -0.0023
0.0074 0.0003 0.0133 -0.0059
( 61.84%) -0.7864* H 16 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0011 0.0286 -0.0052 0.0104
467. (0.06049) BD*( 1) C 19 - C 20
( 51.62%) 0.7184* C 19 s( 41.09%)p 1.43( 58.86%)d 0.00( 0.05%)
0.0001 0.6398 -0.0384 0.6418 -0.0299
0.3026 0.0089 -0.2892 -0.0200 0.0128
-0.0120 -0.0006 0.0141 -0.0062
( 48.38%) -0.6956* C 20 s( 25.40%)p 2.94( 74.54%)d 0.00( 0.06%)
0.0002 0.5039 0.0047 -0.7077 -0.0162
-0.3381 -0.0011 0.3602 -0.0152 0.0155
-0.0137 -0.0055 0.0094 -0.0050
468. (0.10582) BD*( 1) C 19 - O 35
( 70.35%) 0.8388* C 19 s( 26.35%)p 2.78( 73.32%)d 0.01( 0.33%)
-0.0001 0.5132 0.0130 0.0411 -0.0326
-0.6950 -0.0345 0.4956 0.0250 -0.0097
0.0091 -0.0429 -0.0357 0.0034
( 29.65%) -0.5445* O 35 s( 33.77%)p 1.96( 66.16%)d 0.00( 0.07%)
-0.0001 0.5811 0.0018 -0.0481 -0.0092
0.6633 0.0042 -0.4682 -0.0027 0.0062
-0.0043 -0.0208 -0.0142 -0.0001
469. (0.02019) BD*( 1) C 19 - O 36
( 67.35%) 0.8207* C 19 s( 32.40%)p 2.08( 67.40%)d 0.01( 0.20%)
-0.0002 0.5665 0.0551 -0.7537 -0.0608
0.3025 0.0114 -0.1030 -0.0007 -0.0260
0.0096 0.0010 0.0293 -0.0203
( 32.65%) -0.5714* O 36 s( 44.79%)p 1.23( 55.12%)d 0.00( 0.09%)
0.0000 0.6690 0.0170 0.6744 0.0147
-0.2667 -0.0073 0.1582 0.0042 -0.0177
0.0098 -0.0019 0.0173 -0.0123
470. (0.20200) BD*( 2) C 19 - O 36
( 69.86%) 0.8358* C 19 s( 0.03%)p99.99( 99.38%)d20.90( 0.59%)
0.0000 -0.0147 -0.0083 0.1078 -0.0054
0.5721 -0.0220 0.8084 -0.0291 -0.0372
-0.0587 0.0142 -0.0238 -0.0184
( 30.14%) -0.5490* O 36 s( 0.04%)p99.99( 99.81%)d 3.81( 0.15%)
0.0000 -0.0197 -0.0003 0.0632 0.0000
0.5881 0.0021 0.8051 0.0069 0.0198
0.0287 -0.0076 0.0106 0.0095
471. (0.01631) BD*( 1) C 20 - C 22
( 48.50%) 0.6964* C 20 s( 28.18%)p 2.55( 71.78%)d 0.00( 0.04%)
-0.0001 -0.5308 -0.0060 -0.5436 -0.0130
-0.2782 -0.0165 -0.5866 0.0183 -0.0047
-0.0129 -0.0056 -0.0066 -0.0096
( 51.50%) -0.7176* C 22 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.05%)
-0.0003 -0.5114 -0.0085 0.5598 -0.0078
0.3328 -0.0116 0.5594 0.0244 -0.0124
-0.0156 -0.0099 -0.0056 -0.0028
472. (0.01081) BD*( 1) C 20 - H 25
( 36.31%) 0.6026* C 20 s( 24.05%)p 3.16( 75.93%)d 0.00( 0.02%)
0.0002 -0.4904 0.0005 0.2326 -0.0085
-0.6470 0.0138 0.5350 0.0044 0.0076
-0.0055 0.0114 0.0038 -0.0021
( 63.69%) -0.7980* H 25 s( 99.89%)p 0.00( 0.11%)
-0.9994 0.0032 -0.0102 0.0258 -0.0181
473. (0.01249) BD*( 1) C 20 - H 29
( 38.20%) 0.6180* C 20 s( 22.28%)p 3.49( 77.69%)d 0.00( 0.03%)
-0.0002 0.4720 -0.0065 0.3851 -0.0006
-0.6234 0.0166 -0.4891 -0.0216 -0.0069
-0.0043 0.0125 -0.0094 -0.0048
( 61.80%) -0.7861* H 29 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0018 -0.0144 0.0194 0.0205
474. (0.02286) BD*( 1) C 21 - C 23
( 49.94%) 0.7067* C 21 s( 31.01%)p 2.22( 68.95%)d 0.00( 0.04%)
-0.0002 -0.5568 -0.0020 -0.3756 -0.0110
-0.4679 0.0240 -0.5732 -0.0152 -0.0091
-0.0102 -0.0142 0.0028 -0.0037
( 50.06%) -0.7075* C 23 s( 26.64%)p 2.75( 73.31%)d 0.00( 0.05%)
-0.0002 -0.5160 -0.0115 0.4240 0.0031
0.4538 0.0220 0.5890 -0.0050 -0.0097
-0.0139 -0.0141 0.0015 -0.0051
475. (0.02141) BD*( 1) C 21 - H 27
( 39.73%) 0.6303* C 21 s( 25.13%)p 2.98( 74.84%)d 0.00( 0.04%)
-0.0000 0.5009 -0.0179 0.4457 -0.0009
-0.0500 -0.0324 -0.7390 0.0049 0.0003
-0.0147 0.0008 0.0021 0.0123
( 60.27%) -0.7763* H 27 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0044 -0.0172 0.0041 0.0263
476. (0.01245) BD*( 1) C 21 - H 30
( 38.68%) 0.6220* C 21 s( 24.74%)p 3.04( 75.23%)d 0.00( 0.04%)
-0.0001 0.4974 0.0032 -0.1742 -0.0086
-0.7999 0.0134 0.2853 -0.0213 0.0080
-0.0042 -0.0079 -0.0142 -0.0052
( 61.32%) -0.7830* H 30 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0023 0.0059 0.0296 -0.0100
477. (0.03100) BD*( 1) C 21 - O 35
( 69.60%) 0.8343* C 21 s( 19.09%)p 4.22( 80.60%)d 0.02( 0.31%)
0.0000 0.4361 0.0265 -0.7903 -0.0466
0.3692 -0.0174 -0.2065 0.0020 -0.0351
0.0206 -0.0112 0.0280 -0.0228
( 30.40%) -0.5513* O 35 s( 30.21%)p 2.31( 69.73%)d 0.00( 0.06%)
-0.0002 0.5496 0.0017 0.7577 -0.0071
-0.3090 -0.0134 0.1658 0.0069 -0.0055
0.0013 -0.0015 0.0210 -0.0130
478. (0.01498) BD*( 1) C 22 - C 24
( 50.05%) 0.7074* C 22 s( 27.94%)p 2.58( 72.02%)d 0.00( 0.04%)
0.0002 0.5285 0.0062 -0.1411 0.0142
-0.2771 0.0203 0.7892 0.0128 0.0036
-0.0054 -0.0118 -0.0014 0.0151
( 49.95%) -0.7068* C 24 s( 27.66%)p 2.61( 72.30%)d 0.00( 0.04%)
0.0002 0.5259 0.0059 0.1411 0.0127
0.2268 0.0281 -0.8066 0.0059 0.0014
-0.0052 -0.0073 -0.0017 0.0185
479. (0.01384) BD*( 1) C 22 - H 26
( 38.81%) 0.6230* C 22 s( 22.56%)p 3.43( 77.41%)d 0.00( 0.03%)
0.0001 -0.4749 0.0073 -0.8143 -0.0020
0.2196 -0.0196 0.2498 0.0017 0.0085
0.0084 -0.0015 -0.0115 0.0063
( 61.19%) -0.7822* H 26 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0031 0.0293 -0.0053 -0.0088
480. (0.01262) BD*( 1) C 22 - H 31
( 36.85%) 0.6071* C 22 s( 23.27%)p 3.30( 76.71%)d 0.00( 0.03%)
0.0001 -0.4823 0.0046 0.0533 -0.0151
-0.8736 0.0093 0.0256 0.0027 0.0029
0.0007 0.0002 0.0142 0.0088
( 63.15%) -0.7947* H 31 s( 99.89%)p 0.00( 0.11%)
-0.9994 0.0044 -0.0038 0.0329 -0.0023
481. (0.01699) BD*( 1) C 23 - C 24
( 49.29%) 0.7021* C 23 s( 28.33%)p 2.53( 71.63%)d 0.00( 0.04%)
-0.0003 -0.5322 -0.0056 0.0518 -0.0079
-0.8330 -0.0039 0.1383 -0.0246 0.0024
-0.0026 0.0078 0.0158 0.0080
( 50.71%) -0.7121* C 24 s( 27.22%)p 2.67( 72.73%)d 0.00( 0.05%)
-0.0003 -0.5217 -0.0081 -0.0587 -0.0092
0.8426 0.0037 -0.1137 -0.0304 0.0022
-0.0004 0.0036 0.0191 0.0093
482. (0.01324) BD*( 1) C 23 - H 28
( 38.54%) 0.6208* C 23 s( 22.24%)p 3.49( 77.72%)d 0.00( 0.03%)
0.0001 -0.4716 0.0083 -0.8453 0.0042
0.2496 0.0025 0.0032 -0.0193 0.0107
0.0023 -0.0012 -0.0115 0.0088
( 61.46%) -0.7840* H 28 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0028 0.0304 -0.0077 0.0014
483. (0.01316) BD*( 1) C 23 - H 32
( 38.37%) 0.6194* C 23 s( 22.74%)p 3.40( 77.23%)d 0.00( 0.03%)
0.0001 -0.4768 0.0054 0.3196 -0.0173
0.1923 0.0013 -0.7955 0.0036 -0.0028
0.0101 0.0067 -0.0023 -0.0120
( 61.63%) -0.7851* H 32 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0032 -0.0105 -0.0065 0.0286
484. (0.01099) BD*( 1) C 24 - H 33
( 37.99%) 0.6163* C 24 s( 22.60%)p 3.42( 77.37%)d 0.00( 0.03%)
0.0001 -0.4754 0.0008 -0.5781 0.0189
-0.4050 -0.0024 -0.5245 0.0017 -0.0087
-0.0118 -0.0083 -0.0038 -0.0009
( 62.01%) -0.7875* H 33 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0023 0.0192 0.0156 0.0188
485. (0.01658) BD*( 1) C 24 - H 34
( 38.19%) 0.6180* C 24 s( 22.41%)p 3.46( 77.55%)d 0.00( 0.04%)
-0.0001 0.4733 -0.0108 -0.8008 0.0136
0.2707 0.0158 0.2452 0.0173 -0.0080
-0.0068 0.0030 0.0132 -0.0078
( 61.81%) -0.7862* H 34 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0046 0.0269 -0.0122 -0.0098
486. (0.06248) BD*( 1) C 37 - C 38
( 51.94%) 0.7207* C 37 s( 40.56%)p 1.46( 59.38%)d 0.00( 0.06%)
0.0000 0.6358 -0.0369 -0.4851 -0.0052
-0.5011 0.0377 -0.3255 -0.0080 0.0171
0.0060 0.0131 -0.0017 -0.0087
( 48.06%) -0.6932* C 38 s( 25.70%)p 2.89( 74.24%)d 0.00( 0.05%)
0.0002 0.5069 0.0048 0.5668 -0.0102
0.5364 0.0204 0.3646 -0.0005 0.0154
0.0107 0.0130 0.0017 -0.0049
487. (0.10389) BD*( 1) C 37 - O 53
( 70.23%) 0.8380* C 37 s( 26.69%)p 2.73( 72.98%)d 0.01( 0.33%)
-0.0001 0.5165 0.0108 0.4235 0.0308
-0.2160 0.0198 0.7078 0.0382 -0.0196
0.0348 -0.0253 0.0083 0.0312
( 29.77%) -0.5456* O 53 s( 33.75%)p 1.96( 66.18%)d 0.00( 0.07%)
-0.0001 0.5809 0.0022 -0.3904 0.0001
0.2080 0.0096 -0.6827 -0.0046 -0.0013
0.0209 -0.0014 0.0066 0.0146
488. (0.02161) BD*( 1) C 37 - O 54
( 67.32%) 0.8205* C 37 s( 32.34%)p 2.09( 67.46%)d 0.01( 0.20%)
-0.0002 0.5662 0.0525 0.2174 0.0174
0.7197 0.0570 -0.3250 -0.0127 0.0171
-0.0113 -0.0245 -0.0285 -0.0141
( 32.68%) -0.5716* O 54 s( 44.36%)p 1.25( 55.56%)d 0.00( 0.09%)
0.0000 0.6658 0.0175 -0.0474 0.0002
-0.7076 -0.0160 0.2287 0.0068 0.0040
-0.0035 -0.0161 -0.0219 -0.0099
489. (0.19967) BD*( 2) C 37 - O 54
( 69.59%) 0.8342* C 37 s( 0.24%)p99.99( 99.17%)d 2.40( 0.59%)
0.0000 -0.0479 -0.0124 0.7296 -0.0276
-0.4212 0.0088 -0.5300 0.0172 0.0469
-0.0262 -0.0272 0.0373 0.0294
( 30.41%) -0.5515* O 54 s( 0.36%)p99.99( 99.49%)d 0.41( 0.15%)
0.0000 -0.0602 -0.0018 0.7550 0.0047
-0.2949 -0.0052 -0.5813 -0.0041 -0.0248
0.0143 0.0163 -0.0153 -0.0129
490. (0.01643) BD*( 1) C 38 - C 40
( 48.68%) 0.6977* C 38 s( 28.30%)p 2.53( 71.67%)d 0.00( 0.03%)
-0.0001 -0.5319 -0.0067 -0.3730 0.0207
0.7049 0.0060 0.2826 0.0181 0.0131
0.0038 -0.0069 0.0045 0.0099
( 51.32%) -0.7164* C 40 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%)
-0.0003 -0.5138 -0.0085 0.3497 0.0246
-0.7151 -0.0017 -0.3177 0.0132 0.0129
0.0052 -0.0137 0.0102 0.0068
491. (0.00918) BD*( 1) C 38 - H 43
( 37.00%) 0.6083* C 38 s( 23.52%)p 3.25( 76.45%)d 0.00( 0.02%)
-0.0002 0.4850 -0.0007 -0.4043 -0.0070
0.4145 -0.0053 -0.6550 0.0133 -0.0066
0.0079 -0.0114 -0.0013 0.0030
( 63.00%) -0.7937* H 43 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0021 0.0143 -0.0171 0.0230
492. (0.01173) BD*( 1) C 38 - H 47
( 37.99%) 0.6164* C 38 s( 22.38%)p 3.47( 77.59%)d 0.00( 0.03%)
-0.0002 0.4731 -0.0066 -0.6127 -0.0189
-0.2062 0.0090 0.5977 -0.0166 0.0031
-0.0141 -0.0026 0.0040 0.0087
( 62.01%) -0.7875* H 47 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0017 0.0246 0.0067 -0.0191
493. (0.02218) BD*( 1) C 39 - C 41
( 49.80%) 0.7057* C 39 s( 31.12%)p 2.21( 68.84%)d 0.00( 0.04%)
-0.0002 -0.5579 -0.0014 -0.4444 -0.0106
0.5148 0.0155 0.4743 -0.0244 0.0108
0.0112 -0.0126 0.0015 -0.0011
( 50.20%) -0.7085* C 41 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%)
-0.0003 -0.5148 -0.0116 0.4496 -0.0041
-0.5645 -0.0010 -0.4615 -0.0226 0.0147
0.0111 -0.0130 0.0027 0.0010
494. (0.02154) BD*( 1) C 39 - H 45
( 39.85%) 0.6312* C 39 s( 25.04%)p 2.99( 74.92%)d 0.00( 0.04%)
-0.0000 0.5001 -0.0177 -0.8417 0.0037
-0.1985 -0.0016 0.0167 0.0328 0.0063
0.0006 0.0007 0.0166 -0.0081
( 60.15%) -0.7756* H 45 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0044 0.0303 0.0084 -0.0031
495. (0.01246) BD*( 1) C 39 - H 48
( 38.61%) 0.6213* C 39 s( 24.80%)p 3.03( 75.16%)d 0.00( 0.04%)
0.0001 -0.4980 -0.0034 -0.2997 0.0169
-0.0491 -0.0150 -0.8116 0.0135 -0.0014
-0.0092 -0.0042 -0.0043 -0.0157
( 61.39%) -0.7835* H 48 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0024 0.0106 0.0014 0.0300
496. (0.03161) BD*( 1) C 39 - O 53
( 69.75%) 0.8352* C 39 s( 18.99%)p 4.25( 80.70%)d 0.02( 0.31%)
0.0000 0.4350 0.0268 0.0557 0.0151
0.8292 0.0437 -0.3373 0.0191 0.0040
-0.0004 -0.0344 -0.0408 -0.0149
( 30.25%) -0.5500* O 53 s( 30.33%)p 2.30( 69.61%)d 0.00( 0.06%)
-0.0002 0.5507 0.0013 -0.0804 0.0093
-0.7832 0.0049 0.2755 0.0140 0.0116
0.0003 -0.0035 -0.0188 -0.0117
497. (0.01524) BD*( 1) C 40 - C 42
( 49.35%) 0.7025* C 40 s( 28.40%)p 2.52( 71.56%)d 0.00( 0.04%)
-0.0002 -0.5329 -0.0047 -0.7924 -0.0049
0.1159 0.0165 -0.2711 0.0222 0.0040
-0.0113 0.0003 -0.0142 0.0064
( 50.65%) -0.7117* C 42 s( 27.27%)p 2.67( 72.69%)d 0.00( 0.05%)
-0.0002 -0.5221 -0.0077 0.8109 0.0019
-0.1219 0.0141 0.2312 0.0288 0.0058
-0.0080 0.0008 -0.0171 0.0079
498. (0.01383) BD*( 1) C 40 - H 44
( 38.68%) 0.6219* C 40 s( 22.57%)p 3.43( 77.40%)d 0.00( 0.03%)
-0.0001 0.4751 -0.0068 -0.4988 -0.0018
-0.6872 -0.0024 0.2292 -0.0193 0.0140
-0.0039 -0.0068 -0.0036 -0.0068
( 61.32%) -0.7831* H 44 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0033 0.0175 0.0250 -0.0063
499. (0.01065) BD*( 1) C 40 - H 49
( 38.05%) 0.6169* C 40 s( 22.53%)p 3.44( 77.44%)d 0.00( 0.03%)
-0.0001 0.4747 -0.0039 -0.0120 -0.0064
0.0436 -0.0138 -0.8787 0.0079 0.0006
-0.0000 -0.0023 -0.0000 0.0175
( 61.95%) -0.7871* H 49 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0023 0.0008 -0.0005 0.0312
500. (0.01671) BD*( 1) C 41 - C 42
( 49.54%) 0.7039* C 41 s( 28.06%)p 2.56( 71.90%)d 0.00( 0.04%)
-0.0003 -0.5297 -0.0058 0.1192 -0.0203
-0.1028 0.0151 0.8328 0.0045 0.0030
-0.0073 0.0050 0.0007 -0.0176
( 50.46%) -0.7103* C 42 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%)
-0.0003 -0.5206 -0.0072 -0.0785 -0.0256
0.1111 0.0186 -0.8420 -0.0023 0.0013
-0.0015 0.0040 -0.0009 -0.0210
501. (0.01329) BD*( 1) C 41 - H 46
( 38.77%) 0.6226* C 41 s( 22.18%)p 3.51( 77.78%)d 0.00( 0.03%)
-0.0001 0.4709 -0.0082 -0.2434 0.0195
-0.8145 -0.0016 0.2341 0.0027 0.0097
-0.0044 -0.0094 -0.0099 -0.0059
( 61.23%) -0.7825* H 46 s( 99.90%)p 0.00( 0.10%)
0.9995 -0.0028 0.0070 0.0295 -0.0072
502. (0.01419) BD*( 1) C 41 - H 50
( 37.63%) 0.6134* C 41 s( 23.19%)p 3.31( 76.78%)d 0.00( 0.03%)
0.0001 -0.4816 0.0056 -0.8505 0.0094
-0.0798 0.0144 -0.1943 0.0002 -0.0035
-0.0071 -0.0010 -0.0129 0.0081
( 62.37%) -0.7897* H 50 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0047 0.0316 0.0034 0.0051
503. (0.01088) BD*( 1) C 42 - H 51
( 38.16%) 0.6178* C 42 s( 22.45%)p 3.45( 77.52%)d 0.00( 0.03%)
0.0001 -0.4738 0.0006 -0.3166 -0.0051
0.7085 -0.0181 0.4155 0.0007 0.0083
0.0048 -0.0113 0.0080 0.0033
( 61.84%) -0.7864* H 51 s( 99.90%)p 0.00( 0.10%)
-0.9995 0.0022 0.0125 -0.0238 -0.0154
504. (0.01917) BD*( 1) C 42 - H 52
( 37.22%) 0.6101* C 42 s( 23.08%)p 3.33( 76.88%)d 0.00( 0.03%)
0.0001 -0.4803 0.0114 -0.4847 -0.0141
-0.6852 0.0204 0.2523 0.0127 -0.0126
0.0050 0.0063 0.0068 0.0081
( 62.78%) -0.7923* H 52 s( 99.89%)p 0.00( 0.11%)
-0.9994 0.0060 0.0220 0.0237 -0.0086
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 4 77.2 309.3 74.1 309.1 3.0 102.3 127.7 1.7
2. BD ( 1) C 1 - O 7 161.2 79.9 158.0 93.3 5.7 18.2 256.3 1.3
3. BD ( 1) C 1 - O 8 49.1 145.3 50.3 135.6 7.5 128.7 335.5 8.2
4. BD ( 2) C 1 - O 8 49.1 145.3 100.1 218.6 84.4 106.3 227.2 85.3
5. BD ( 1) C 2 - C 3 66.8 349.6 66.9 351.3 1.6 116.2 168.0 3.3
6. BD ( 1) C 2 - O 7 50.2 135.3 -- -- -- 129.3 313.7 1.3
7. BD ( 1) C 2 - C 13 150.0 86.5 148.6 89.1 1.9 -- -- --
8. BD ( 1) C 2 - H 18 96.7 243.1 97.1 241.1 2.0 -- -- --
9. BD ( 1) C 3 - O 5 13.8 268.4 15.6 289.1 5.5 166.3 83.0 1.3
10. BD ( 1) C 3 - O 6 120.3 4.4 116.4 6.9 4.4 57.7 180.5 3.8
11. BD ( 2) C 3 - O 6 120.3 4.4 106.2 267.3 87.8 104.4 262.8 87.6
12. BD ( 1) C 4 - O 5 115.9 9.5 -- -- -- 64.9 190.6 1.3
13. BD ( 1) C 4 - C 9 10.7 329.8 12.6 335.5 2.2 -- -- --
14. BD ( 1) C 4 - H 17 112.0 244.8 111.8 246.9 2.0 -- -- --
15. BD ( 1) C 9 - H 10 68.2 62.9 66.6 62.1 1.8 -- -- --
16. BD ( 1) C 9 - H 11 62.3 189.3 60.2 189.9 2.2 -- -- --
17. BD ( 1) C 9 - H 12 79.9 307.4 78.2 307.7 1.7 -- -- --
18. BD ( 1) C 13 - H 14 83.0 64.0 84.7 64.7 1.8 -- -- --
19. BD ( 1) C 13 - H 15 132.3 315.2 134.3 316.1 2.1 -- -- --
20. BD ( 1) C 13 - H 16 109.9 171.8 111.3 170.7 1.8 -- -- --
21. BD ( 1) C 19 - C 20 112.5 24.5 114.2 27.0 2.9 66.7 205.1 1.0
22. BD ( 1) C 19 - O 35 54.9 275.4 54.5 270.7 3.9 -- -- --
23. BD ( 1) C 19 - O 36 99.8 157.9 96.8 158.9 3.2 77.6 338.3 2.6
24. BD ( 2) C 19 - O 36 99.8 157.9 144.3 259.5 88.6 143.8 263.9 88.7
25. BD ( 1) C 20 - C 22 47.7 28.7 -- -- -- 132.4 210.2 1.1
26. BD ( 1) C 20 - H 25 127.7 111.4 128.8 109.5 1.8 -- -- --
27. BD ( 1) C 20 - H 29 124.2 301.2 125.4 302.4 1.5 -- -- --
28. BD ( 1) C 21 - C 23 46.3 48.1 45.0 48.9 1.4 132.4 228.1 1.3
29. BD ( 1) C 21 - H 27 147.1 351.7 148.4 349.5 1.7 -- -- --
30. BD ( 1) C 21 - H 30 70.9 258.5 71.9 256.9 1.8 -- -- --
32. BD ( 1) C 22 - C 24 19.6 241.7 -- -- -- 159.6 58.9 1.2
34. BD ( 1) C 22 - H 31 91.4 93.9 91.9 92.5 1.4 -- -- --
35. BD ( 1) C 23 - C 24 98.8 93.8 97.7 93.0 1.3 80.4 274.6 1.1
36. BD ( 1) C 23 - H 28 90.5 343.1 89.0 343.3 1.5 -- -- --
39. BD ( 1) C 24 - H 34 73.6 160.5 72.6 160.0 1.1 -- -- --
40. BD ( 1) C 37 - C 38 114.5 225.9 116.3 223.4 2.9 -- -- --
41. BD ( 1) C 37 - O 53 33.4 329.9 33.6 336.6 3.7 -- -- --
42. BD ( 1) C 37 - O 54 111.2 79.7 112.6 73.2 6.2 72.0 266.3 7.0
43. BD ( 2) C 37 - O 54 111.2 79.7 57.8 149.6 85.5 54.4 158.4 86.4
45. BD ( 1) C 38 - H 43 137.3 132.5 137.9 135.1 1.9 -- -- --
46. BD ( 1) C 38 - H 47 47.3 197.6 48.7 197.3 1.5 -- -- --
47. BD ( 1) C 39 - C 41 123.2 309.2 122.8 310.6 1.3 56.1 128.2 1.0
48. BD ( 1) C 39 - H 45 87.7 194.9 86.7 193.4 1.7 -- -- --
49. BD ( 1) C 39 - H 48 20.1 7.7 20.0 12.8 1.7 -- -- --
51. BD ( 1) C 40 - C 42 72.9 351.1 -- -- -- 107.6 172.4 1.4
54. BD ( 1) C 41 - C 42 169.9 133.4 171.0 138.5 1.4 11.1 308.8 1.4
55. BD ( 1) C 41 - H 46 74.0 253.0 74.4 254.7 1.6 -- -- --
56. BD ( 1) C 41 - H 50 77.7 5.5 77.0 4.4 1.2 -- -- --
58. BD ( 1) C 42 - H 52 106.8 53.9 107.7 53.1 1.2 -- -- --
85. LP ( 1) O 5 -- -- 57.0 350.6 -- -- -- --
86. LP ( 2) O 5 -- -- 75.3 91.8 -- -- -- --
87. LP ( 1) O 6 -- -- 119.9 4.2 -- -- -- --
88. LP ( 2) O 6 -- -- 144.9 151.5 -- -- -- --
89. LP ( 1) O 7 -- -- 110.6 122.6 -- -- -- --
90. LP ( 2) O 7 -- -- 77.5 35.6 -- -- -- --
91. LP ( 1) O 8 -- -- 50.9 144.6 -- -- -- --
92. LP ( 2) O 8 -- -- 43.5 299.5 -- -- -- --
93. LP ( 1) O 35 -- -- 66.6 208.3 -- -- -- --
94. LP ( 2) O 35 -- -- 143.8 263.3 -- -- -- --
95. LP ( 1) O 36 -- -- 99.8 158.0 -- -- -- --
96. LP ( 2) O 36 -- -- 124.2 60.5 -- -- -- --
97. LP ( 1) O 53 -- -- 61.7 45.5 -- -- -- --
98. LP ( 2) O 53 -- -- 55.8 158.9 -- -- -- --
99. LP ( 1) O 54 -- -- 112.6 80.9 -- -- -- --
100. LP ( 2) O 54 -- -- 42.5 17.1 -- -- -- --
450. BD*( 2) C 1 - O 8 49.1 145.3 100.1 218.6 84.4 106.3 227.2 85.3
457. BD*( 2) C 3 - O 6 120.3 4.4 106.2 267.3 87.8 104.4 262.8 87.6
468. BD*( 1) C 19 - O 35 54.9 275.4 54.5 270.7 3.9 -- -- --
470. BD*( 2) C 19 - O 36 99.8 157.9 144.3 259.5 88.6 143.8 263.9 88.7
487. BD*( 1) C 37 - O 53 33.4 329.9 33.6 336.6 3.7 -- -- --
489. BD*( 2) C 37 - O 54 111.2 79.7 57.8 149.6 85.5 54.4 158.4 86.4
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol
(Intermolecular threshold: 0.05 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 4 /111. RY*( 2) C 2 0.68 1.68 0.030
1. BD ( 1) C 1 - C 4 /138. RY*( 2) O 5 0.53 2.22 0.031
1. BD ( 1) C 1 - C 4 /164. RY*( 1) O 8 1.35 2.04 0.047
1. BD ( 1) C 1 - C 4 /173. RY*( 1) C 9 1.26 1.54 0.039
1. BD ( 1) C 1 - C 4 /449. BD*( 1) C 1 - O 8 1.08 1.46 0.035
1. BD ( 1) C 1 - C 4 /452. BD*( 1) C 2 - O 7 0.60 1.08 0.023
1. BD ( 1) C 1 - C 4 /459. BD*( 1) C 4 - C 9 0.90 1.24 0.030
1. BD ( 1) C 1 - C 4 /463. BD*( 1) C 9 - H 12 2.34 1.30 0.049
2. BD ( 1) C 1 - O 7 /111. RY*( 2) C 2 1.36 1.95 0.046
2. BD ( 1) C 1 - O 7 /195. RY*( 2) C 13 0.57 1.74 0.028
2. BD ( 1) C 1 - O 7 /453. BD*( 1) C 2 - C 13 1.13 1.50 0.037
2. BD ( 1) C 1 - O 7 /459. BD*( 1) C 4 - C 9 1.17 1.50 0.037
3. BD ( 1) C 1 - O 8 /101. RY*( 1) C 1 1.66 1.82 0.049
3. BD ( 1) C 1 - O 8 /447. BD*( 1) C 1 - C 4 1.05 1.64 0.038
3. BD ( 1) C 1 - O 8 /452. BD*( 1) C 2 - O 7 2.14 1.52 0.051
4. BD ( 2) C 1 - O 8 /458. BD*( 1) C 4 - O 5 2.54 0.79 0.040
4. BD ( 2) C 1 - O 8 /460. BD*( 1) C 4 - H 17 1.41 1.05 0.035
5. BD ( 1) C 2 - C 3 /129. RY*( 2) C 4 0.80 1.72 0.033
5. BD ( 1) C 2 - C 3 /137. RY*( 1) O 5 0.69 2.09 0.034
5. BD ( 1) C 2 - C 3 /146. RY*( 1) O 6 1.21 2.07 0.045
5. BD ( 1) C 2 - C 3 /156. RY*( 2) O 7 0.76 2.19 0.037
5. BD ( 1) C 2 - C 3 /194. RY*( 1) C 13 1.27 1.54 0.040
5. BD ( 1) C 2 - C 3 /453. BD*( 1) C 2 - C 13 0.89 1.25 0.030
5. BD ( 1) C 2 - C 3 /456. BD*( 1) C 3 - O 6 1.16 1.46 0.037
5. BD ( 1) C 2 - C 3 /458. BD*( 1) C 4 - O 5 0.58 1.07 0.022
5. BD ( 1) C 2 - C 3 /466. BD*( 1) C 13 - H 16 2.18 1.31 0.048
6. BD ( 1) C 2 - O 7 /102. RY*( 2) C 1 0.99 2.29 0.042
6. BD ( 1) C 2 - O 7 /106. RY*( 6) C 1 1.31 2.20 0.048
6. BD ( 1) C 2 - O 7 /195. RY*( 2) C 13 0.51 1.63 0.026
6. BD ( 1) C 2 - O 7 /449. BD*( 1) C 1 - O 8 4.11 1.62 0.073
6. BD ( 1) C 2 - O 7 /456. BD*( 1) C 3 - O 6 1.72 1.60 0.047
6. BD ( 1) C 2 - O 7 /457. BD*( 2) C 3 - O 6 1.32 0.98 0.034
6. BD ( 1) C 2 - O 7 /465. BD*( 1) C 13 - H 15 1.66 1.46 0.044
7. BD ( 1) C 2 - C 13 /119. RY*( 1) C 3 1.41 1.38 0.039
7. BD ( 1) C 2 - C 13 /155. RY*( 1) O 7 1.34 2.09 0.047
7. BD ( 1) C 2 - C 13 /219. RY*( 1) H 18 0.52 1.33 0.024
7. BD ( 1) C 2 - C 13 /448. BD*( 1) C 1 - O 7 2.74 1.18 0.052
7. BD ( 1) C 2 - C 13 /451. BD*( 1) C 2 - C 3 1.18 1.18 0.034
7. BD ( 1) C 2 - C 13 /454. BD*( 1) C 2 - H 18 1.10 1.29 0.034
7. BD ( 1) C 2 - C 13 /455. BD*( 1) C 3 - O 5 3.55 1.17 0.059
8. BD ( 1) C 2 - H 18 /119. RY*( 1) C 3 0.52 1.26 0.023
8. BD ( 1) C 2 - H 18 /122. RY*( 4) C 3 0.74 1.83 0.033
8. BD ( 1) C 2 - H 18 /195. RY*( 2) C 13 0.64 1.33 0.026
8. BD ( 1) C 2 - H 18 /453. BD*( 1) C 2 - C 13 0.62 1.09 0.023
8. BD ( 1) C 2 - H 18 /456. BD*( 1) C 3 - O 6 1.77 1.30 0.043
8. BD ( 1) C 2 - H 18 /457. BD*( 2) C 3 - O 6 7.02 0.68 0.065
8. BD ( 1) C 2 - H 18 /464. BD*( 1) C 13 - H 14 3.71 1.15 0.059
9. BD ( 1) C 3 - O 5 /129. RY*( 2) C 4 1.19 1.99 0.043
9. BD ( 1) C 3 - O 5 /174. RY*( 2) C 9 0.55 1.75 0.028
9. BD ( 1) C 3 - O 5 /453. BD*( 1) C 2 - C 13 1.19 1.52 0.038
9. BD ( 1) C 3 - O 5 /459. BD*( 1) C 4 - C 9 1.04 1.51 0.035
10. BD ( 1) C 3 - O 6 /119. RY*( 1) C 3 1.69 1.86 0.050
10. BD ( 1) C 3 - O 6 /451. BD*( 1) C 2 - C 3 1.07 1.66 0.038
10. BD ( 1) C 3 - O 6 /452. BD*( 1) C 2 - O 7 0.51 1.53 0.025
10. BD ( 1) C 3 - O 6 /458. BD*( 1) C 4 - O 5 2.16 1.52 0.052
11. BD ( 2) C 3 - O 6 /452. BD*( 1) C 2 - O 7 2.31 0.80 0.039
11. BD ( 2) C 3 - O 6 /454. BD*( 1) C 2 - H 18 1.52 1.04 0.036
11. BD ( 2) C 3 - O 6 /457. BD*( 2) C 3 - O 6 0.52 0.56 0.016
12. BD ( 1) C 4 - O 5 /120. RY*( 2) C 3 1.14 2.21 0.045
12. BD ( 1) C 4 - O 5 /124. RY*( 6) C 3 1.34 2.17 0.048
12. BD ( 1) C 4 - O 5 /174. RY*( 2) C 9 0.51 1.63 0.026
12. BD ( 1) C 4 - O 5 /449. BD*( 1) C 1 - O 8 1.48 1.62 0.044
12. BD ( 1) C 4 - O 5 /450. BD*( 2) C 1 - O 8 1.31 1.00 0.034
12. BD ( 1) C 4 - O 5 /456. BD*( 1) C 3 - O 6 4.16 1.60 0.073
12. BD ( 1) C 4 - O 5 /462. BD*( 1) C 9 - H 11 1.64 1.46 0.044
13. BD ( 1) C 4 - C 9 /101. RY*( 1) C 1 1.51 1.36 0.041
13. BD ( 1) C 4 - C 9 /137. RY*( 1) O 5 0.86 2.06 0.038
13. BD ( 1) C 4 - C 9 /138. RY*( 2) O 5 0.53 2.19 0.031
13. BD ( 1) C 4 - C 9 /215. RY*( 1) H 17 0.62 1.39 0.026
13. BD ( 1) C 4 - C 9 /447. BD*( 1) C 1 - C 4 1.15 1.18 0.033
13. BD ( 1) C 4 - C 9 /448. BD*( 1) C 1 - O 7 3.33 1.18 0.057
13. BD ( 1) C 4 - C 9 /455. BD*( 1) C 3 - O 5 2.69 1.17 0.051
13. BD ( 1) C 4 - C 9 /460. BD*( 1) C 4 - H 17 1.17 1.30 0.035
14. BD ( 1) C 4 - H 17 /104. RY*( 4) C 1 0.56 1.91 0.030
14. BD ( 1) C 4 - H 17 /173. RY*( 1) C 9 0.51 1.39 0.024
14. BD ( 1) C 4 - H 17 /174. RY*( 2) C 9 0.60 1.33 0.025
14. BD ( 1) C 4 - H 17 /449. BD*( 1) C 1 - O 8 1.89 1.32 0.045
14. BD ( 1) C 4 - H 17 /450. BD*( 2) C 1 - O 8 5.98 0.70 0.060
14. BD ( 1) C 4 - H 17 /458. BD*( 1) C 4 - O 5 0.53 0.92 0.020
14. BD ( 1) C 4 - H 17 /459. BD*( 1) C 4 - C 9 0.66 1.09 0.024
14. BD ( 1) C 4 - H 17 /461. BD*( 1) C 9 - H 10 3.70 1.15 0.059
15. BD ( 1) C 9 - H 10 /458. BD*( 1) C 4 - O 5 0.79 0.90 0.024
15. BD ( 1) C 9 - H 10 /460. BD*( 1) C 4 - H 17 3.82 1.16 0.060
16. BD ( 1) C 9 - H 11 /458. BD*( 1) C 4 - O 5 7.23 0.90 0.072
17. BD ( 1) C 9 - H 12 /447. BD*( 1) C 1 - C 4 4.64 1.04 0.063
17. BD ( 1) C 9 - H 12 /458. BD*( 1) C 4 - O 5 0.71 0.91 0.023
18. BD ( 1) C 13 - H 14 /452. BD*( 1) C 2 - O 7 0.71 0.91 0.023
18. BD ( 1) C 13 - H 14 /454. BD*( 1) C 2 - H 18 3.93 1.15 0.060
19. BD ( 1) C 13 - H 15 /452. BD*( 1) C 2 - O 7 6.93 0.91 0.071
20. BD ( 1) C 13 - H 16 /451. BD*( 1) C 2 - C 3 4.86 1.04 0.065
20. BD ( 1) C 13 - H 16 /452. BD*( 1) C 2 - O 7 0.84 0.91 0.025
59. CR ( 1) C 1 /452. BD*( 1) C 2 - O 7 1.44 10.64 0.112
60. CR ( 1) C 2 /120. RY*( 2) C 3 0.81 11.56 0.087
60. CR ( 1) C 2 /196. RY*( 3) C 13 1.13 11.11 0.100
60. CR ( 1) C 2 /219. RY*( 1) H 18 0.70 10.87 0.078
60. CR ( 1) C 2 /448. BD*( 1) C 1 - O 7 0.99 10.71 0.094
60. CR ( 1) C 2 /452. BD*( 1) C 2 - O 7 1.16 10.58 0.100
60. CR ( 1) C 2 /456. BD*( 1) C 3 - O 6 0.55 10.95 0.070
61. CR ( 1) C 3 /111. RY*( 2) C 2 0.59 11.25 0.072
61. CR ( 1) C 3 /458. BD*( 1) C 4 - O 5 1.44 10.64 0.112
62. CR ( 1) C 4 /102. RY*( 2) C 1 0.81 11.64 0.087
62. CR ( 1) C 4 /175. RY*( 3) C 9 1.14 11.09 0.100
62. CR ( 1) C 4 /215. RY*( 1) H 17 0.82 10.92 0.085
62. CR ( 1) C 4 /455. BD*( 1) C 3 - O 5 0.98 10.70 0.094
62. CR ( 1) C 4 /458. BD*( 1) C 4 - O 5 1.27 10.57 0.104
63. CR ( 1) O 5 /120. RY*( 2) C 3 2.19 20.42 0.189
63. CR ( 1) O 5 /123. RY*( 5) C 3 0.60 20.21 0.099
63. CR ( 1) O 5 /128. RY*( 1) C 4 1.43 19.98 0.151
64. CR ( 1) O 6 /119. RY*( 1) C 3 6.72 19.66 0.326
64. CR ( 1) O 6 /451. BD*( 1) C 2 - C 3 0.67 19.46 0.104
65. CR ( 1) O 7 /102. RY*( 2) C 1 1.91 20.49 0.177
65. CR ( 1) O 7 /110. RY*( 1) C 2 1.30 20.04 0.144
66. CR ( 1) O 8 /101. RY*( 1) C 1 6.75 19.63 0.327
66. CR ( 1) O 8 /447. BD*( 1) C 1 - C 4 0.68 19.44 0.105
67. CR ( 1) C 9 /129. RY*( 2) C 4 0.83 11.14 0.086
67. CR ( 1) C 9 /186. RY*( 1) H 11 0.50 10.71 0.065
68. CR ( 1) C 13 /111. RY*( 2) C 2 0.74 11.10 0.081
85. LP ( 1) O 5 /120. RY*( 2) C 3 2.72 1.95 0.066
85. LP ( 1) O 5 /123. RY*( 5) C 3 1.34 1.75 0.044
85. LP ( 1) O 5 /128. RY*( 1) C 4 2.76 1.52 0.058
85. LP ( 1) O 5 /447. BD*( 1) C 1 - C 4 2.26 1.10 0.045
85. LP ( 1) O 5 /451. BD*( 1) C 2 - C 3 7.04 1.11 0.080
85. LP ( 1) O 5 /456. BD*( 1) C 3 - O 6 2.46 1.35 0.052
85. LP ( 1) O 5 /459. BD*( 1) C 4 - C 9 1.20 1.14 0.033
85. LP ( 1) O 5 /460. BD*( 1) C 4 - H 17 0.58 1.22 0.024
85. LP ( 1) O 5 /462. BD*( 1) C 9 - H 11 0.74 1.20 0.027
86. LP ( 2) O 5 /121. RY*( 3) C 3 3.35 1.96 0.076
86. LP ( 2) O 5 /126. RY*( 8) C 3 0.61 1.93 0.032
86. LP ( 2) O 5 /447. BD*( 1) C 1 - C 4 4.26 0.86 0.056
86. LP ( 2) O 5 /450. BD*( 2) C 1 - O 8 0.53 0.50 0.015
86. LP ( 2) O 5 /457. BD*( 2) C 3 - O 6 64.23 0.48 0.157
86. LP ( 2) O 5 /460. BD*( 1) C 4 - H 17 5.51 0.98 0.068
87. LP ( 1) O 6 /119. RY*( 1) C 3 17.63 1.43 0.142
87. LP ( 1) O 6 /451. BD*( 1) C 2 - C 3 2.80 1.23 0.053
87. LP ( 1) O 6 /455. BD*( 1) C 3 - O 5 1.30 1.22 0.036
88. LP ( 2) O 6 /120. RY*( 2) C 3 3.57 1.64 0.071
88. LP ( 2) O 6 /122. RY*( 4) C 3 1.71 1.57 0.048
88. LP ( 2) O 6 /123. RY*( 5) C 3 0.81 1.44 0.032
88. LP ( 2) O 6 /124. RY*( 6) C 3 0.75 1.61 0.032
88. LP ( 2) O 6 /451. BD*( 1) C 2 - C 3 23.53 0.80 0.124
88. LP ( 2) O 6 /452. BD*( 1) C 2 - O 7 0.62 0.67 0.019
88. LP ( 2) O 6 /455. BD*( 1) C 3 - O 5 40.49 0.79 0.162
88. LP ( 2) O 6 /458. BD*( 1) C 4 - O 5 0.66 0.66 0.019
89. LP ( 1) O 7 /102. RY*( 2) C 1 2.34 2.03 0.062
89. LP ( 1) O 7 /104. RY*( 4) C 1 0.51 1.95 0.028
89. LP ( 1) O 7 /105. RY*( 5) C 1 1.17 1.62 0.039
89. LP ( 1) O 7 /110. RY*( 1) C 2 2.68 1.58 0.059
89. LP ( 1) O 7 /447. BD*( 1) C 1 - C 4 7.05 1.10 0.079
89. LP ( 1) O 7 /449. BD*( 1) C 1 - O 8 2.35 1.36 0.051
89. LP ( 1) O 7 /451. BD*( 1) C 2 - C 3 2.27 1.10 0.045
89. LP ( 1) O 7 /453. BD*( 1) C 2 - C 13 1.26 1.13 0.034
89. LP ( 1) O 7 /454. BD*( 1) C 2 - H 18 0.67 1.21 0.025
89. LP ( 1) O 7 /465. BD*( 1) C 13 - H 15 0.76 1.20 0.027
90. LP ( 2) O 7 /103. RY*( 3) C 1 3.30 1.96 0.075
90. LP ( 2) O 7 /108. RY*( 8) C 1 0.59 1.87 0.031
90. LP ( 2) O 7 /450. BD*( 2) C 1 - O 8 61.18 0.49 0.155
90. LP ( 2) O 7 /451. BD*( 1) C 2 - C 3 4.59 0.85 0.057
90. LP ( 2) O 7 /454. BD*( 1) C 2 - H 18 5.72 0.96 0.069
90. LP ( 2) O 7 /457. BD*( 2) C 3 - O 6 0.64 0.48 0.016
91. LP ( 1) O 8 /101. RY*( 1) C 1 18.51 1.39 0.144
91. LP ( 1) O 8 /447. BD*( 1) C 1 - C 4 3.08 1.21 0.055
91. LP ( 1) O 8 /448. BD*( 1) C 1 - O 7 1.15 1.21 0.034
92. LP ( 2) O 8 /102. RY*( 2) C 1 3.98 1.71 0.077
92. LP ( 2) O 8 /104. RY*( 4) C 1 1.81 1.64 0.051
92. LP ( 2) O 8 /447. BD*( 1) C 1 - C 4 24.81 0.78 0.127
92. LP ( 2) O 8 /448. BD*( 1) C 1 - O 7 42.06 0.78 0.164
92. LP ( 2) O 8 /452. BD*( 1) C 2 - O 7 0.66 0.66 0.019
92. LP ( 2) O 8 /458. BD*( 1) C 4 - O 5 0.71 0.64 0.020
450. BD*( 2) C 1 - O 8 /103. RY*( 3) C 1 1.57 1.47 0.135
450. BD*( 2) C 1 - O 8 /108. RY*( 8) C 1 0.58 1.38 0.081
450. BD*( 2) C 1 - O 8 /165. RY*( 2) O 8 1.43 1.12 0.114
450. BD*( 2) C 1 - O 8 /449. BD*( 1) C 1 - O 8 1.02 0.61 0.069
450. BD*( 2) C 1 - O 8 /458. BD*( 1) C 4 - O 5 2.13 0.22 0.056
450. BD*( 2) C 1 - O 8 /460. BD*( 1) C 4 - H 17 0.80 0.48 0.052
457. BD*( 2) C 3 - O 6 /121. RY*( 3) C 3 1.62 1.48 0.134
457. BD*( 2) C 3 - O 6 /126. RY*( 8) C 3 0.57 1.44 0.079
457. BD*( 2) C 3 - O 6 /147. RY*( 2) O 6 1.22 1.16 0.105
457. BD*( 2) C 3 - O 6 /450. BD*( 2) C 1 - O 8 0.64 0.02 0.007
457. BD*( 2) C 3 - O 6 /452. BD*( 1) C 2 - O 7 1.89 0.25 0.055
457. BD*( 2) C 3 - O 6 /454. BD*( 1) C 2 - H 18 0.89 0.48 0.054
from unit 1 to unit 2
5. BD ( 1) C 2 - C 3 /250. RY*( 1) C 22 0.05 1.72 0.008
5. BD ( 1) C 2 - C 3 /301. RY*( 1) H 31 0.17 1.31 0.013
11. BD ( 2) C 3 - O 6 /277. RY*( 1) H 25 0.05 1.01 0.007
11. BD ( 2) C 3 - O 6 /472. BD*( 1) C 20 - H 25 0.39 1.05 0.018
11. BD ( 2) C 3 - O 6 /473. BD*( 1) C 20 - H 29 0.11 1.00 0.010
85. LP ( 1) O 5 /313. RY*( 1) H 34 0.06 1.28 0.008
85. LP ( 1) O 5 /485. BD*( 1) C 24 - H 34 0.16 1.20 0.012
86. LP ( 2) O 5 /485. BD*( 1) C 24 - H 34 0.10 0.95 0.009
87. LP ( 1) O 6 /277. RY*( 1) H 25 0.08 1.30 0.009
87. LP ( 1) O 6 /301. RY*( 1) H 31 0.10 1.32 0.010
87. LP ( 1) O 6 /472. BD*( 1) C 20 - H 25 0.31 1.34 0.018
87. LP ( 1) O 6 /473. BD*( 1) C 20 - H 29 0.06 1.29 0.008
87. LP ( 1) O 6 /480. BD*( 1) C 22 - H 31 0.42 1.35 0.021
88. LP ( 2) O 6 /479. BD*( 1) C 22 - H 26 0.05 0.88 0.006
88. LP ( 2) O 6 /480. BD*( 1) C 22 - H 31 0.53 0.92 0.020
from unit 1 to unit 3
8. BD ( 1) C 2 - H 18 /440. RY*( 3) O 54 0.07 1.99 0.010
8. BD ( 1) C 2 - H 18 /489. BD*( 2) C 37 - O 54 0.06 0.69 0.006
from unit 2 to unit 1
21. BD ( 1) C 19 - C 20 /119. RY*( 1) C 3 0.06 1.41 0.008
21. BD ( 1) C 19 - C 20 /215. RY*( 1) H 17 0.06 1.42 0.008
23. BD ( 1) C 19 - O 36 /219. RY*( 1) H 18 0.09 1.81 0.012
24. BD ( 2) C 19 - O 36 /455. BD*( 1) C 3 - O 5 0.06 0.93 0.007
24. BD ( 2) C 19 - O 36 /457. BD*( 2) C 3 - O 6 0.27 0.56 0.012
24. BD ( 2) C 19 - O 36 /460. BD*( 1) C 4 - H 17 0.13 1.05 0.010
25. BD ( 1) C 20 - C 22 /119. RY*( 1) C 3 0.05 1.35 0.007
26. BD ( 1) C 20 - H 25 /119. RY*( 1) C 3 0.07 1.25 0.008
95. LP ( 1) O 36 /219. RY*( 1) H 18 0.07 1.38 0.009
95. LP ( 1) O 36 /454. BD*( 1) C 2 - H 18 0.25 1.33 0.016
95. LP ( 1) O 36 /457. BD*( 2) C 3 - O 6 0.29 0.85 0.015
95. LP ( 1) O 36 /460. BD*( 1) C 4 - H 17 0.11 1.34 0.011
96. LP ( 2) O 36 /454. BD*( 1) C 2 - H 18 0.05 0.91 0.006
96. LP ( 2) O 36 /457. BD*( 2) C 3 - O 6 0.43 0.42 0.012
within unit 2
21. BD ( 1) C 19 - C 20 /241. RY*( 1) C 21 0.65 1.88 0.031
21. BD ( 1) C 19 - C 20 /251. RY*( 2) C 22 1.01 1.59 0.036
21. BD ( 1) C 19 - C 20 /326. RY*( 1) O 36 1.44 2.07 0.049
21. BD ( 1) C 19 - C 20 /469. BD*( 1) C 19 - O 36 1.12 1.44 0.036
21. BD ( 1) C 19 - C 20 /471. BD*( 1) C 20 - C 22 0.74 1.19 0.027
21. BD ( 1) C 19 - C 20 /477. BD*( 1) C 21 - O 35 0.69 1.08 0.024
21. BD ( 1) C 19 - C 20 /479. BD*( 1) C 22 - H 26 1.30 1.29 0.037
22. BD ( 1) C 19 - O 35 /242. RY*( 2) C 21 1.16 1.79 0.041
22. BD ( 1) C 19 - O 35 /245. RY*( 5) C 21 0.60 2.63 0.035
22. BD ( 1) C 19 - O 35 /472. BD*( 1) C 20 - H 25 0.91 1.59 0.034
22. BD ( 1) C 19 - O 35 /476. BD*( 1) C 21 - H 30 0.63 1.57 0.028
23. BD ( 1) C 19 - O 36 /223. RY*( 1) C 19 1.73 1.85 0.051
23. BD ( 1) C 19 - O 36 /467. BD*( 1) C 19 - C 20 0.98 1.67 0.037
23. BD ( 1) C 19 - O 36 /477. BD*( 1) C 21 - O 35 2.28 1.53 0.053
24. BD ( 2) C 19 - O 36 /470. BD*( 2) C 19 - O 36 0.54 0.55 0.016
24. BD ( 2) C 19 - O 36 /471. BD*( 1) C 20 - C 22 1.94 0.92 0.038
24. BD ( 2) C 19 - O 36 /473. BD*( 1) C 20 - H 29 1.69 1.00 0.037
25. BD ( 1) C 20 - C 22 /268. RY*( 1) C 24 0.60 1.72 0.029
25. BD ( 1) C 20 - C 22 /467. BD*( 1) C 19 - C 20 0.53 1.15 0.022
25. BD ( 1) C 20 - C 22 /469. BD*( 1) C 19 - O 36 1.81 1.38 0.045
25. BD ( 1) C 20 - C 22 /470. BD*( 2) C 19 - O 36 3.54 0.76 0.049
25. BD ( 1) C 20 - C 22 /472. BD*( 1) C 20 - H 25 0.76 1.26 0.028
25. BD ( 1) C 20 - C 22 /473. BD*( 1) C 20 - H 29 0.66 1.21 0.025
25. BD ( 1) C 20 - C 22 /478. BD*( 1) C 22 - C 24 0.56 1.16 0.023
25. BD ( 1) C 20 - C 22 /484. BD*( 1) C 24 - H 33 2.15 1.24 0.046
26. BD ( 1) C 20 - H 25 /223. RY*( 1) C 19 0.81 1.24 0.028
26. BD ( 1) C 20 - H 25 /468. BD*( 1) C 19 - O 35 7.35 1.01 0.079
26. BD ( 1) C 20 - H 25 /469. BD*( 1) C 19 - O 36 0.80 1.28 0.029
26. BD ( 1) C 20 - H 25 /471. BD*( 1) C 20 - C 22 0.65 1.03 0.023
26. BD ( 1) C 20 - H 25 /478. BD*( 1) C 22 - C 24 2.65 1.06 0.047
26. BD ( 1) C 20 - H 25 /480. BD*( 1) C 22 - H 31 0.64 1.16 0.024
27. BD ( 1) C 20 - H 29 /250. RY*( 1) C 22 0.73 1.56 0.030
27. BD ( 1) C 20 - H 29 /469. BD*( 1) C 19 - O 36 2.82 1.29 0.054
27. BD ( 1) C 20 - H 29 /470. BD*( 2) C 19 - O 36 6.40 0.67 0.061
27. BD ( 1) C 20 - H 29 /478. BD*( 1) C 22 - C 24 0.78 1.07 0.026
27. BD ( 1) C 20 - H 29 /479. BD*( 1) C 22 - H 26 0.53 1.14 0.022
27. BD ( 1) C 20 - H 29 /480. BD*( 1) C 22 - H 31 1.43 1.17 0.037
28. BD ( 1) C 21 - C 23 /268. RY*( 1) C 24 1.08 1.76 0.039
28. BD ( 1) C 21 - C 23 /317. RY*( 1) O 35 0.73 2.18 0.036
28. BD ( 1) C 21 - C 23 /468. BD*( 1) C 19 - O 35 0.58 1.15 0.024
28. BD ( 1) C 21 - C 23 /476. BD*( 1) C 21 - H 30 0.59 1.27 0.024
28. BD ( 1) C 21 - C 23 /481. BD*( 1) C 23 - C 24 0.82 1.19 0.028
28. BD ( 1) C 21 - C 23 /484. BD*( 1) C 24 - H 33 2.10 1.28 0.046
29. BD ( 1) C 21 - H 27 /259. RY*( 1) C 23 0.79 1.59 0.032
29. BD ( 1) C 21 - H 27 /472. BD*( 1) C 20 - H 25 0.53 1.20 0.022
29. BD ( 1) C 21 - H 27 /477. BD*( 1) C 21 - O 35 0.69 0.95 0.023
29. BD ( 1) C 21 - H 27 /483. BD*( 1) C 23 - H 32 3.34 1.17 0.056
30. BD ( 1) C 21 - H 30 /468. BD*( 1) C 19 - O 35 3.98 1.04 0.059
30. BD ( 1) C 21 - H 30 /481. BD*( 1) C 23 - C 24 3.94 1.08 0.058
31. BD ( 1) C 21 - O 35 /224. RY*( 2) C 19 0.96 2.21 0.041
31. BD ( 1) C 21 - O 35 /227. RY*( 5) C 19 0.65 2.00 0.032
31. BD ( 1) C 21 - O 35 /228. RY*( 6) C 19 0.94 2.44 0.043
31. BD ( 1) C 21 - O 35 /469. BD*( 1) C 19 - O 36 3.22 1.62 0.065
31. BD ( 1) C 21 - O 35 /482. BD*( 1) C 23 - H 28 1.40 1.45 0.040
32. BD ( 1) C 22 - C 24 /233. RY*( 2) C 20 1.31 1.55 0.040
32. BD ( 1) C 22 - C 24 /259. RY*( 1) C 23 1.09 1.66 0.038
32. BD ( 1) C 22 - C 24 /471. BD*( 1) C 20 - C 22 0.55 1.14 0.022
32. BD ( 1) C 22 - C 24 /472. BD*( 1) C 20 - H 25 1.29 1.27 0.036
32. BD ( 1) C 22 - C 24 /473. BD*( 1) C 20 - H 29 0.54 1.22 0.023
32. BD ( 1) C 22 - C 24 /480. BD*( 1) C 22 - H 31 0.63 1.27 0.025
32. BD ( 1) C 22 - C 24 /481. BD*( 1) C 23 - C 24 0.71 1.16 0.026
32. BD ( 1) C 22 - C 24 /483. BD*( 1) C 23 - H 32 2.07 1.23 0.045
32. BD ( 1) C 22 - C 24 /484. BD*( 1) C 24 - H 33 0.71 1.25 0.027
33. BD ( 1) C 22 - H 26 /467. BD*( 1) C 19 - C 20 2.83 1.05 0.049
33. BD ( 1) C 22 - H 26 /473. BD*( 1) C 20 - H 29 0.55 1.11 0.022
33. BD ( 1) C 22 - H 26 /485. BD*( 1) C 24 - H 34 3.86 1.14 0.059
34. BD ( 1) C 22 - H 31 /232. RY*( 1) C 20 0.71 1.58 0.030
34. BD ( 1) C 22 - H 31 /269. RY*( 2) C 24 0.68 1.63 0.030
34. BD ( 1) C 22 - H 31 /467. BD*( 1) C 19 - C 20 0.79 1.04 0.026
34. BD ( 1) C 22 - H 31 /472. BD*( 1) C 20 - H 25 0.66 1.14 0.025
34. BD ( 1) C 22 - H 31 /473. BD*( 1) C 20 - H 29 2.15 1.10 0.043
34. BD ( 1) C 22 - H 31 /478. BD*( 1) C 22 - C 24 0.50 1.04 0.021
34. BD ( 1) C 22 - H 31 /481. BD*( 1) C 23 - C 24 5.21 1.04 0.066
35. BD ( 1) C 23 - C 24 /241. RY*( 1) C 21 1.03 1.83 0.039
35. BD ( 1) C 23 - C 24 /250. RY*( 1) C 22 1.40 1.66 0.043
35. BD ( 1) C 23 - C 24 /474. BD*( 1) C 21 - C 23 0.69 1.15 0.025
35. BD ( 1) C 23 - C 24 /476. BD*( 1) C 21 - H 30 2.07 1.25 0.045
35. BD ( 1) C 23 - C 24 /477. BD*( 1) C 21 - O 35 0.79 1.02 0.025
35. BD ( 1) C 23 - C 24 /478. BD*( 1) C 22 - C 24 0.68 1.17 0.025
35. BD ( 1) C 23 - C 24 /480. BD*( 1) C 22 - H 31 1.74 1.28 0.042
35. BD ( 1) C 23 - C 24 /482. BD*( 1) C 23 - H 28 0.63 1.23 0.025
35. BD ( 1) C 23 - C 24 /483. BD*( 1) C 23 - H 32 0.53 1.24 0.023
35. BD ( 1) C 23 - C 24 /484. BD*( 1) C 24 - H 33 0.54 1.25 0.023
36. BD ( 1) C 23 - H 28 /477. BD*( 1) C 21 - O 35 6.61 0.92 0.070
36. BD ( 1) C 23 - H 28 /485. BD*( 1) C 24 - H 34 3.43 1.15 0.056
37. BD ( 1) C 23 - H 32 /269. RY*( 2) C 24 0.73 1.65 0.031
37. BD ( 1) C 23 - H 32 /475. BD*( 1) C 21 - H 27 3.60 1.11 0.056
37. BD ( 1) C 23 - H 32 /478. BD*( 1) C 22 - C 24 4.55 1.06 0.062
38. BD ( 1) C 24 - H 33 /260. RY*( 2) C 23 0.59 1.40 0.026
38. BD ( 1) C 24 - H 33 /471. BD*( 1) C 20 - C 22 5.26 1.02 0.066
38. BD ( 1) C 24 - H 33 /474. BD*( 1) C 21 - C 23 4.72 1.03 0.062
39. BD ( 1) C 24 - H 34 /259. RY*( 1) C 23 0.59 1.54 0.027
39. BD ( 1) C 24 - H 34 /470. BD*( 2) C 19 - O 36 0.75 0.65 0.021
39. BD ( 1) C 24 - H 34 /479. BD*( 1) C 22 - H 26 4.19 1.12 0.061
39. BD ( 1) C 24 - H 34 /482. BD*( 1) C 23 - H 28 3.88 1.11 0.059
69. CR ( 1) C 19 /233. RY*( 2) C 20 0.93 11.19 0.091
69. CR ( 1) C 19 /468. BD*( 1) C 19 - O 35 0.55 10.75 0.070
69. CR ( 1) C 19 /477. BD*( 1) C 21 - O 35 1.44 10.65 0.111
70. CR ( 1) C 20 /223. RY*( 1) C 19 0.73 10.84 0.080
70. CR ( 1) C 20 /224. RY*( 2) C 19 0.69 11.47 0.080
70. CR ( 1) C 20 /252. RY*( 3) C 22 0.53 11.10 0.068
70. CR ( 1) C 20 /277. RY*( 1) H 25 0.56 10.72 0.069
70. CR ( 1) C 20 /469. BD*( 1) C 19 - O 36 0.55 10.88 0.069
71. CR ( 1) C 21 /261. RY*( 3) C 23 0.95 11.27 0.092
71. CR ( 1) C 21 /468. BD*( 1) C 19 - O 35 1.08 10.69 0.098
71. CR ( 1) C 21 /477. BD*( 1) C 21 - O 35 1.28 10.59 0.105
72. CR ( 1) C 22 /235. RY*( 4) C 20 0.81 11.41 0.086
72. CR ( 1) C 22 /270. RY*( 3) C 24 0.80 11.00 0.084
72. CR ( 1) C 22 /301. RY*( 1) H 31 0.54 10.73 0.068
73. CR ( 1) C 23 /244. RY*( 4) C 21 0.85 11.19 0.087
73. CR ( 1) C 23 /270. RY*( 3) C 24 0.71 11.00 0.079
74. CR ( 1) C 24 /251. RY*( 2) C 22 0.53 11.02 0.068
74. CR ( 1) C 24 /252. RY*( 3) C 22 0.68 11.09 0.078
74. CR ( 1) C 24 /262. RY*( 4) C 23 0.68 11.51 0.079
75. CR ( 1) O 35 /224. RY*( 2) C 19 2.39 20.40 0.198
75. CR ( 1) O 35 /226. RY*( 4) C 19 0.69 20.62 0.106
75. CR ( 1) O 35 /242. RY*( 2) C 21 1.05 19.89 0.129
76. CR ( 1) O 36 /223. RY*( 1) C 19 6.74 19.66 0.327
76. CR ( 1) O 36 /467. BD*( 1) C 19 - C 20 0.67 19.47 0.104
93. LP ( 1) O 35 /224. RY*( 2) C 19 3.02 1.92 0.069
93. LP ( 1) O 35 /226. RY*( 4) C 19 0.73 2.14 0.036
93. LP ( 1) O 35 /241. RY*( 1) C 21 0.51 1.77 0.027
93. LP ( 1) O 35 /242. RY*( 2) C 21 1.99 1.42 0.048
93. LP ( 1) O 35 /467. BD*( 1) C 19 - C 20 7.37 1.11 0.081
93. LP ( 1) O 35 /469. BD*( 1) C 19 - O 36 3.12 1.33 0.058
93. LP ( 1) O 35 /474. BD*( 1) C 21 - C 23 0.72 1.10 0.025
93. LP ( 1) O 35 /475. BD*( 1) C 21 - H 27 2.63 1.16 0.050
93. LP ( 1) O 35 /476. BD*( 1) C 21 - H 30 2.12 1.19 0.045
94. LP ( 2) O 35 /225. RY*( 3) C 19 2.97 1.94 0.071
94. LP ( 2) O 35 /230. RY*( 8) C 19 0.62 1.72 0.031
94. LP ( 2) O 35 /243. RY*( 3) C 21 0.86 1.97 0.039
94. LP ( 2) O 35 /470. BD*( 2) C 19 - O 36 60.46 0.48 0.152
94. LP ( 2) O 35 /474. BD*( 1) C 21 - C 23 6.49 0.86 0.070
94. LP ( 2) O 35 /475. BD*( 1) C 21 - H 27 3.95 0.92 0.056
94. LP ( 2) O 35 /482. BD*( 1) C 23 - H 28 0.68 0.93 0.024
95. LP ( 1) O 36 /223. RY*( 1) C 19 17.59 1.42 0.141
95. LP ( 1) O 36 /224. RY*( 2) C 19 0.85 2.05 0.037
95. LP ( 1) O 36 /467. BD*( 1) C 19 - C 20 2.83 1.24 0.053
95. LP ( 1) O 36 /468. BD*( 1) C 19 - O 35 1.06 1.19 0.032
96. LP ( 2) O 36 /224. RY*( 2) C 19 3.98 1.62 0.074
96. LP ( 2) O 36 /226. RY*( 4) C 19 2.07 1.85 0.057
96. LP ( 2) O 36 /467. BD*( 1) C 19 - C 20 20.57 0.81 0.118
96. LP ( 2) O 36 /468. BD*( 1) C 19 - O 35 41.52 0.77 0.161
96. LP ( 2) O 36 /477. BD*( 1) C 21 - O 35 0.85 0.67 0.022
468. BD*( 1) C 19 - O 35 /224. RY*( 2) C 19 1.76 0.86 0.143
468. BD*( 1) C 19 - O 35 /229. RY*( 7) C 19 0.90 1.01 0.116
468. BD*( 1) C 19 - O 35 /319. RY*( 3) O 35 0.66 1.60 0.125
468. BD*( 1) C 19 - O 35 /322. RY*( 6) O 35 0.96 2.02 0.171
468. BD*( 1) C 19 - O 35 /467. BD*( 1) C 19 - C 20 2.78 0.04 0.034
468. BD*( 1) C 19 - O 35 /471. BD*( 1) C 20 - C 22 1.66 0.02 0.020
468. BD*( 1) C 19 - O 35 /472. BD*( 1) C 20 - H 25 0.91 0.15 0.043
468. BD*( 1) C 19 - O 35 /475. BD*( 1) C 21 - H 27 0.86 0.10 0.032
470. BD*( 2) C 19 - O 36 /225. RY*( 3) C 19 1.71 1.45 0.138
470. BD*( 2) C 19 - O 36 /230. RY*( 8) C 19 0.76 1.24 0.086
470. BD*( 2) C 19 - O 36 /327. RY*( 2) O 36 1.24 1.21 0.109
470. BD*( 2) C 19 - O 36 /471. BD*( 1) C 20 - C 22 1.26 0.37 0.058
470. BD*( 2) C 19 - O 36 /473. BD*( 1) C 20 - H 29 0.74 0.45 0.050
from unit 2 to unit 3
21. BD ( 1) C 19 - C 20 /425. RY*( 1) H 52 0.26 1.41 0.017
24. BD ( 2) C 19 - O 36 /425. RY*( 1) H 52 0.08 1.13 0.008
24. BD ( 2) C 19 - O 36 /504. BD*( 1) C 42 - H 52 0.27 1.05 0.015
93. LP ( 1) O 35 /417. RY*( 1) H 50 0.09 1.19 0.009
93. LP ( 1) O 35 /502. BD*( 1) C 41 - H 50 0.44 1.20 0.021
95. LP ( 1) O 36 /425. RY*( 1) H 52 0.10 1.42 0.011
95. LP ( 1) O 36 /504. BD*( 1) C 42 - H 52 0.93 1.34 0.032
96. LP ( 2) O 36 /504. BD*( 1) C 42 - H 52 0.85 0.91 0.026
468. BD*( 1) C 19 - O 35 /417. RY*( 1) H 50 0.06 0.12 0.011
468. BD*( 1) C 19 - O 35 /502. BD*( 1) C 41 - H 50 0.07 0.14 0.012
from unit 3 to unit 1
40. BD ( 1) C 37 - C 38 /215. RY*( 1) H 17 0.39 1.42 0.021
40. BD ( 1) C 37 - C 38 /219. RY*( 1) H 18 0.11 1.37 0.011
40. BD ( 1) C 37 - C 38 /460. BD*( 1) C 4 - H 17 0.08 1.33 0.009
41. BD ( 1) C 37 - O 53 /215. RY*( 1) H 17 0.08 1.69 0.011
42. BD ( 1) C 37 - O 54 /215. RY*( 1) H 17 0.18 1.86 0.016
43. BD ( 2) C 37 - O 54 /219. RY*( 1) H 18 0.15 1.09 0.012
43. BD ( 2) C 37 - O 54 /454. BD*( 1) C 2 - H 18 0.57 1.04 0.022
50. BD ( 1) C 39 - O 53 /215. RY*( 1) H 17 0.06 1.59 0.009
97. LP ( 1) O 53 /458. BD*( 1) C 4 - O 5 0.07 0.95 0.007
97. LP ( 1) O 53 /460. BD*( 1) C 4 - H 17 1.18 1.21 0.034
98. LP ( 2) O 53 /460. BD*( 1) C 4 - H 17 0.10 0.98 0.009
99. LP ( 1) O 54 /215. RY*( 1) H 17 0.07 1.43 0.009
99. LP ( 1) O 54 /219. RY*( 1) H 18 0.07 1.38 0.009
99. LP ( 1) O 54 /450. BD*( 2) C 1 - O 8 0.17 0.87 0.011
99. LP ( 1) O 54 /451. BD*( 1) C 2 - C 3 0.06 1.22 0.008
99. LP ( 1) O 54 /454. BD*( 1) C 2 - H 18 1.30 1.33 0.037
99. LP ( 1) O 54 /460. BD*( 1) C 4 - H 17 0.15 1.34 0.013
100. LP ( 2) O 54 /129. RY*( 2) C 4 0.08 1.30 0.010
100. LP ( 2) O 54 /450. BD*( 2) C 1 - O 8 0.29 0.44 0.010
100. LP ( 2) O 54 /454. BD*( 1) C 2 - H 18 0.23 0.90 0.013
100. LP ( 2) O 54 /460. BD*( 1) C 4 - H 17 0.53 0.92 0.020
487. BD*( 1) C 37 - O 53 /460. BD*( 1) C 4 - H 17 0.21 0.14 0.019
489. BD*( 2) C 37 - O 54 /219. RY*( 1) H 18 0.08 0.53 0.018
489. BD*( 2) C 37 - O 54 /454. BD*( 1) C 2 - H 18 0.08 0.48 0.016
from unit 3 to unit 2
None above threshold
within unit 3
40. BD ( 1) C 37 - C 38 /353. RY*( 1) C 39 0.65 1.88 0.031
40. BD ( 1) C 37 - C 38 /363. RY*( 2) C 40 1.03 1.59 0.036
40. BD ( 1) C 37 - C 38 /430. RY*( 2) O 53 0.61 2.19 0.033
40. BD ( 1) C 37 - C 38 /438. RY*( 1) O 54 1.51 2.04 0.050
40. BD ( 1) C 37 - C 38 /488. BD*( 1) C 37 - O 54 1.12 1.44 0.036
40. BD ( 1) C 37 - C 38 /490. BD*( 1) C 38 - C 40 0.75 1.19 0.027
40. BD ( 1) C 37 - C 38 /496. BD*( 1) C 39 - O 53 0.67 1.08 0.024
40. BD ( 1) C 37 - C 38 /498. BD*( 1) C 40 - H 44 1.21 1.29 0.035
41. BD ( 1) C 37 - O 53 /353. RY*( 1) C 39 0.69 2.15 0.034
41. BD ( 1) C 37 - O 53 /354. RY*( 2) C 39 0.95 1.80 0.037
41. BD ( 1) C 37 - O 53 /357. RY*( 5) C 39 0.57 2.52 0.034
41. BD ( 1) C 37 - O 53 /491. BD*( 1) C 38 - H 43 0.92 1.57 0.034
41. BD ( 1) C 37 - O 53 /495. BD*( 1) C 39 - H 48 0.62 1.57 0.028
42. BD ( 1) C 37 - O 54 /335. RY*( 1) C 37 1.73 1.85 0.051
42. BD ( 1) C 37 - O 54 /486. BD*( 1) C 37 - C 38 0.98 1.66 0.037
42. BD ( 1) C 37 - O 54 /496. BD*( 1) C 39 - O 53 2.30 1.53 0.053
43. BD ( 2) C 37 - O 54 /489. BD*( 2) C 37 - O 54 0.52 0.56 0.016
43. BD ( 2) C 37 - O 54 /490. BD*( 1) C 38 - C 40 2.12 0.91 0.039
43. BD ( 2) C 37 - O 54 /492. BD*( 1) C 38 - H 47 1.58 1.00 0.035
44. BD ( 1) C 38 - C 40 /380. RY*( 1) C 42 0.62 1.73 0.029
44. BD ( 1) C 38 - C 40 /486. BD*( 1) C 37 - C 38 0.52 1.16 0.022
44. BD ( 1) C 38 - C 40 /488. BD*( 1) C 37 - O 54 1.49 1.39 0.041
44. BD ( 1) C 38 - C 40 /489. BD*( 2) C 37 - O 54 3.79 0.78 0.051
44. BD ( 1) C 38 - C 40 /491. BD*( 1) C 38 - H 43 0.66 1.25 0.026
44. BD ( 1) C 38 - C 40 /492. BD*( 1) C 38 - H 47 0.63 1.22 0.025
44. BD ( 1) C 38 - C 40 /497. BD*( 1) C 40 - C 42 0.60 1.16 0.024
44. BD ( 1) C 38 - C 40 /503. BD*( 1) C 42 - H 51 2.12 1.25 0.046
45. BD ( 1) C 38 - H 43 /335. RY*( 1) C 37 0.77 1.25 0.028
45. BD ( 1) C 38 - H 43 /487. BD*( 1) C 37 - O 53 7.20 1.03 0.078
45. BD ( 1) C 38 - H 43 /488. BD*( 1) C 37 - O 54 0.80 1.29 0.029
45. BD ( 1) C 38 - H 43 /497. BD*( 1) C 40 - C 42 2.33 1.06 0.045
45. BD ( 1) C 38 - H 43 /499. BD*( 1) C 40 - H 49 0.70 1.14 0.025
46. BD ( 1) C 38 - H 47 /362. RY*( 1) C 40 0.69 1.57 0.030
46. BD ( 1) C 38 - H 47 /488. BD*( 1) C 37 - O 54 3.21 1.29 0.058
46. BD ( 1) C 38 - H 47 /489. BD*( 2) C 37 - O 54 5.34 0.69 0.056
46. BD ( 1) C 38 - H 47 /497. BD*( 1) C 40 - C 42 0.91 1.07 0.028
46. BD ( 1) C 38 - H 47 /498. BD*( 1) C 40 - H 44 0.55 1.14 0.023
46. BD ( 1) C 38 - H 47 /499. BD*( 1) C 40 - H 49 1.41 1.15 0.036
47. BD ( 1) C 39 - C 41 /380. RY*( 1) C 42 1.07 1.76 0.039
47. BD ( 1) C 39 - C 41 /429. RY*( 1) O 53 1.09 2.10 0.043
47. BD ( 1) C 39 - C 41 /487. BD*( 1) C 37 - O 53 0.56 1.15 0.023
47. BD ( 1) C 39 - C 41 /495. BD*( 1) C 39 - H 48 0.61 1.27 0.025
47. BD ( 1) C 39 - C 41 /500. BD*( 1) C 41 - C 42 0.80 1.19 0.028
47. BD ( 1) C 39 - C 41 /502. BD*( 1) C 41 - H 50 0.54 1.28 0.023
47. BD ( 1) C 39 - C 41 /503. BD*( 1) C 42 - H 51 2.10 1.27 0.046
48. BD ( 1) C 39 - H 45 /371. RY*( 1) C 41 0.81 1.59 0.032
48. BD ( 1) C 39 - H 45 /491. BD*( 1) C 38 - H 43 0.54 1.18 0.023
48. BD ( 1) C 39 - H 45 /496. BD*( 1) C 39 - O 53 0.71 0.95 0.023
48. BD ( 1) C 39 - H 45 /502. BD*( 1) C 41 - H 50 3.31 1.18 0.056
49. BD ( 1) C 39 - H 48 /487. BD*( 1) C 37 - O 53 4.05 1.05 0.059
49. BD ( 1) C 39 - H 48 /500. BD*( 1) C 41 - C 42 4.06 1.08 0.059
50. BD ( 1) C 39 - O 53 /336. RY*( 2) C 37 1.01 2.22 0.042
50. BD ( 1) C 39 - O 53 /339. RY*( 5) C 37 0.63 1.98 0.032
50. BD ( 1) C 39 - O 53 /340. RY*( 6) C 37 1.03 2.46 0.045
50. BD ( 1) C 39 - O 53 /488. BD*( 1) C 37 - O 54 3.15 1.61 0.064
50. BD ( 1) C 39 - O 53 /501. BD*( 1) C 41 - H 46 1.45 1.45 0.041
51. BD ( 1) C 40 - C 42 /345. RY*( 2) C 38 1.33 1.53 0.040
51. BD ( 1) C 40 - C 42 /371. RY*( 1) C 41 1.00 1.66 0.037
51. BD ( 1) C 40 - C 42 /490. BD*( 1) C 38 - C 40 0.58 1.13 0.023
51. BD ( 1) C 40 - C 42 /491. BD*( 1) C 38 - H 43 1.28 1.25 0.036
51. BD ( 1) C 40 - C 42 /492. BD*( 1) C 38 - H 47 0.59 1.22 0.024
51. BD ( 1) C 40 - C 42 /498. BD*( 1) C 40 - H 44 0.52 1.23 0.023
51. BD ( 1) C 40 - C 42 /499. BD*( 1) C 40 - H 49 0.59 1.25 0.024
51. BD ( 1) C 40 - C 42 /500. BD*( 1) C 41 - C 42 0.67 1.16 0.025
51. BD ( 1) C 40 - C 42 /502. BD*( 1) C 41 - H 50 1.89 1.26 0.044
51. BD ( 1) C 40 - C 42 /503. BD*( 1) C 42 - H 51 0.65 1.25 0.026
52. BD ( 1) C 40 - H 44 /486. BD*( 1) C 37 - C 38 2.55 1.05 0.047
52. BD ( 1) C 40 - H 44 /492. BD*( 1) C 38 - H 47 0.58 1.11 0.023
52. BD ( 1) C 40 - H 44 /504. BD*( 1) C 42 - H 52 3.73 1.16 0.059
53. BD ( 1) C 40 - H 49 /344. RY*( 1) C 38 0.71 1.57 0.030
53. BD ( 1) C 40 - H 49 /381. RY*( 2) C 42 0.50 1.50 0.025
53. BD ( 1) C 40 - H 49 /486. BD*( 1) C 37 - C 38 0.90 1.05 0.028
53. BD ( 1) C 40 - H 49 /491. BD*( 1) C 38 - H 43 0.67 1.14 0.025
53. BD ( 1) C 40 - H 49 /492. BD*( 1) C 38 - H 47 1.86 1.11 0.041
53. BD ( 1) C 40 - H 49 /500. BD*( 1) C 41 - C 42 4.98 1.05 0.065
54. BD ( 1) C 41 - C 42 /353. RY*( 1) C 39 0.91 1.82 0.036
54. BD ( 1) C 41 - C 42 /362. RY*( 1) C 40 1.35 1.66 0.042
54. BD ( 1) C 41 - C 42 /493. BD*( 1) C 39 - C 41 0.66 1.15 0.025
54. BD ( 1) C 41 - C 42 /495. BD*( 1) C 39 - H 48 2.13 1.25 0.046
54. BD ( 1) C 41 - C 42 /496. BD*( 1) C 39 - O 53 0.72 1.02 0.024
54. BD ( 1) C 41 - C 42 /497. BD*( 1) C 40 - C 42 0.65 1.16 0.025
54. BD ( 1) C 41 - C 42 /499. BD*( 1) C 40 - H 49 1.89 1.24 0.043
54. BD ( 1) C 41 - C 42 /501. BD*( 1) C 41 - H 46 0.61 1.22 0.024
54. BD ( 1) C 41 - C 42 /502. BD*( 1) C 41 - H 50 0.57 1.25 0.024
54. BD ( 1) C 41 - C 42 /503. BD*( 1) C 42 - H 51 0.57 1.24 0.024
54. BD ( 1) C 41 - C 42 /504. BD*( 1) C 42 - H 52 0.52 1.26 0.023
55. BD ( 1) C 41 - H 46 /496. BD*( 1) C 39 - O 53 6.80 0.92 0.071
55. BD ( 1) C 41 - H 46 /504. BD*( 1) C 42 - H 52 3.15 1.16 0.054
56. BD ( 1) C 41 - H 50 /381. RY*( 2) C 42 0.77 1.49 0.030
56. BD ( 1) C 41 - H 50 /494. BD*( 1) C 39 - H 45 3.77 1.10 0.058
56. BD ( 1) C 41 - H 50 /497. BD*( 1) C 40 - C 42 4.71 1.05 0.063
57. BD ( 1) C 42 - H 51 /372. RY*( 2) C 41 0.59 1.39 0.026
57. BD ( 1) C 42 - H 51 /490. BD*( 1) C 38 - C 40 5.29 1.01 0.065
57. BD ( 1) C 42 - H 51 /493. BD*( 1) C 39 - C 41 4.62 1.04 0.062
58. BD ( 1) C 42 - H 52 /371. RY*( 1) C 41 0.68 1.54 0.029
58. BD ( 1) C 42 - H 52 /489. BD*( 2) C 37 - O 54 0.82 0.66 0.022
58. BD ( 1) C 42 - H 52 /498. BD*( 1) C 40 - H 44 4.20 1.11 0.061
58. BD ( 1) C 42 - H 52 /501. BD*( 1) C 41 - H 46 3.88 1.10 0.059
77. CR ( 1) C 37 /345. RY*( 2) C 38 0.89 11.16 0.089
77. CR ( 1) C 37 /487. BD*( 1) C 37 - O 53 0.52 10.76 0.068
77. CR ( 1) C 37 /496. BD*( 1) C 39 - O 53 1.46 10.66 0.112
78. CR ( 1) C 38 /335. RY*( 1) C 37 0.54 10.85 0.069
78. CR ( 1) C 38 /336. RY*( 2) C 37 0.78 11.50 0.085
78. CR ( 1) C 38 /365. RY*( 4) C 40 0.52 11.65 0.070
78. CR ( 1) C 38 /488. BD*( 1) C 37 - O 54 0.53 10.89 0.068
79. CR ( 1) C 39 /373. RY*( 3) C 41 0.97 11.22 0.093
79. CR ( 1) C 39 /487. BD*( 1) C 37 - O 53 1.09 10.69 0.099
79. CR ( 1) C 39 /496. BD*( 1) C 39 - O 53 1.27 10.59 0.105
80. CR ( 1) C 40 /347. RY*( 4) C 38 0.73 11.47 0.082
80. CR ( 1) C 40 /382. RY*( 3) C 42 0.72 11.11 0.080
81. CR ( 1) C 41 /356. RY*( 4) C 39 0.74 11.34 0.082
81. CR ( 1) C 41 /382. RY*( 3) C 42 0.60 11.10 0.073
82. CR ( 1) C 42 /363. RY*( 2) C 40 0.52 11.02 0.068
82. CR ( 1) C 42 /364. RY*( 3) C 40 0.63 11.23 0.075
82. CR ( 1) C 42 /374. RY*( 4) C 41 0.62 11.57 0.075
82. CR ( 1) C 42 /425. RY*( 1) H 52 0.59 10.83 0.071
83. CR ( 1) O 53 /336. RY*( 2) C 37 2.40 20.41 0.198
83. CR ( 1) O 53 /338. RY*( 4) C 37 0.64 20.64 0.103
83. CR ( 1) O 53 /354. RY*( 2) C 39 1.17 19.89 0.136
84. CR ( 1) O 54 /335. RY*( 1) C 37 6.90 19.65 0.330
84. CR ( 1) O 54 /486. BD*( 1) C 37 - C 38 0.68 19.47 0.104
97. LP ( 1) O 53 /336. RY*( 2) C 37 3.18 1.93 0.071
97. LP ( 1) O 53 /338. RY*( 4) C 37 0.79 2.17 0.037
97. LP ( 1) O 53 /354. RY*( 2) C 39 2.22 1.41 0.050
97. LP ( 1) O 53 /486. BD*( 1) C 37 - C 38 7.59 1.10 0.082
97. LP ( 1) O 53 /488. BD*( 1) C 37 - O 54 3.08 1.33 0.057
97. LP ( 1) O 53 /493. BD*( 1) C 39 - C 41 0.68 1.10 0.025
97. LP ( 1) O 53 /494. BD*( 1) C 39 - H 45 2.65 1.16 0.050
97. LP ( 1) O 53 /495. BD*( 1) C 39 - H 48 2.09 1.19 0.045
98. LP ( 2) O 53 /337. RY*( 3) C 37 3.07 1.94 0.072
98. LP ( 2) O 53 /342. RY*( 8) C 37 0.61 1.72 0.030
98. LP ( 2) O 53 /355. RY*( 3) C 39 0.85 1.97 0.038
98. LP ( 2) O 53 /489. BD*( 2) C 37 - O 54 59.66 0.49 0.152
98. LP ( 2) O 53 /493. BD*( 1) C 39 - C 41 6.39 0.86 0.069
98. LP ( 2) O 53 /494. BD*( 1) C 39 - H 45 3.95 0.92 0.056
98. LP ( 2) O 53 /501. BD*( 1) C 41 - H 46 0.69 0.93 0.024
99. LP ( 1) O 54 /335. RY*( 1) C 37 18.07 1.42 0.143
99. LP ( 1) O 54 /336. RY*( 2) C 37 0.60 2.06 0.032
99. LP ( 1) O 54 /486. BD*( 1) C 37 - C 38 2.55 1.23 0.050
99. LP ( 1) O 54 /487. BD*( 1) C 37 - O 53 1.35 1.20 0.037
100. LP ( 2) O 54 /336. RY*( 2) C 37 4.00 1.64 0.075
100. LP ( 2) O 54 /338. RY*( 4) C 37 1.86 1.87 0.055
100. LP ( 2) O 54 /486. BD*( 1) C 37 - C 38 21.59 0.81 0.120
100. LP ( 2) O 54 /487. BD*( 1) C 37 - O 53 40.62 0.77 0.160
100. LP ( 2) O 54 /496. BD*( 1) C 39 - O 53 0.79 0.67 0.021
487. BD*( 1) C 37 - O 53 /336. RY*( 2) C 37 1.78 0.86 0.145
487. BD*( 1) C 37 - O 53 /341. RY*( 7) C 37 1.01 0.98 0.123
487. BD*( 1) C 37 - O 53 /431. RY*( 3) O 53 0.66 1.60 0.127
487. BD*( 1) C 37 - O 53 /434. RY*( 6) O 53 0.88 2.00 0.164
487. BD*( 1) C 37 - O 53 /486. BD*( 1) C 37 - C 38 3.81 0.03 0.035
487. BD*( 1) C 37 - O 53 /491. BD*( 1) C 38 - H 43 1.01 0.12 0.042
487. BD*( 1) C 37 - O 53 /494. BD*( 1) C 39 - H 45 0.82 0.09 0.030
489. BD*( 2) C 37 - O 54 /337. RY*( 3) C 37 1.68 1.46 0.138
489. BD*( 2) C 37 - O 54 /342. RY*( 8) C 37 0.76 1.24 0.087
489. BD*( 2) C 37 - O 54 /439. RY*( 2) O 54 1.34 1.19 0.112
489. BD*( 2) C 37 - O 54 /488. BD*( 1) C 37 - O 54 0.70 0.61 0.055
489. BD*( 2) C 37 - O 54 /490. BD*( 1) C 38 - C 40 1.39 0.35 0.060
489. BD*( 2) C 37 - O 54 /492. BD*( 1) C 38 - H 47 0.66 0.44 0.047
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (C6H8O4)
1. BD ( 1) C 1 - C 4 1.98379 -0.74008 463(v),164(v),173(v),449(g)
459(g),111(r),452(v),138(v)
2. BD ( 1) C 1 - O 7 1.99190 -1.00388 111(v),459(v),453(v),195(r)
3. BD ( 1) C 1 - O 8 1.99462 -1.17731 452(v),101(g),447(g)
4. BD ( 2) C 1 - O 8 1.98933 -0.46377 458(v),460(v),450(g)
5. BD ( 1) C 2 - C 3 1.98332 -0.74633 466(v),194(v),146(v),456(g)
453(g),129(r),156(v),137(v)
458(v),301(r)
6. BD ( 1) C 2 - O 7 1.98031 -0.89223 449(v),456(v),465(v),457(v)
106(v),102(v),195(v)
7. BD ( 1) C 2 - C 13 1.97999 -0.71206 455(v),448(v),119(v),155(v)
451(g),454(g),219(v)
8. BD ( 1) C 2 - H 18 1.96037 -0.59143 457(v),464(v),456(v),122(v)
195(v),453(g),119(v),489(r)
440(r)
9. BD ( 1) C 3 - O 5 1.99219 -1.01645 129(v),453(v),459(v),174(r)
10. BD ( 1) C 3 - O 6 1.99435 -1.18996 458(v),119(g),451(g),452(v)
11. BD ( 2) C 3 - O 6 1.98892 -0.46557 452(v),454(v),457(g),472(r)
473(r),277(r)
12. BD ( 1) C 4 - O 5 1.98083 -0.89350 456(v),462(v),449(v),450(v)
124(v),120(v),174(v)
13. BD ( 1) C 4 - C 9 1.98028 -0.71391 448(v),455(v),101(v),447(g)
460(g),137(v),215(v),138(v)
14. BD ( 1) C 4 - H 17 1.96255 -0.59429 450(v),461(v),449(v),459(g)
174(v),104(v),458(g),173(v)
15. BD ( 1) C 9 - H 10 1.98758 -0.57510 460(v),458(v)
16. BD ( 1) C 9 - H 11 1.97872 -0.57426 458(v)
17. BD ( 1) C 9 - H 12 1.98554 -0.57801 447(v),458(v)
18. BD ( 1) C 13 - H 14 1.98767 -0.57271 454(v),452(v)
19. BD ( 1) C 13 - H 15 1.97978 -0.57351 452(v)
20. BD ( 1) C 13 - H 16 1.98480 -0.57276 451(v),452(v)
59. CR ( 1) C 1 1.99925 -10.30435 452(v)
60. CR ( 1) C 2 1.99896 -10.24247 452(g),196(v),448(v),120(v)
219(v),456(v)
61. CR ( 1) C 3 1.99924 -10.31184 458(v),111(v)
62. CR ( 1) C 4 1.99896 -10.24341 458(g),175(v),455(v),215(v)
102(v)
63. CR ( 1) O 5 1.99972 -19.10069 120(v),128(v),123(v)
64. CR ( 1) O 6 1.99976 -18.99270 119(v),451(v)
65. CR ( 1) O 7 1.99972 -19.09304 102(v),110(v)
66. CR ( 1) O 8 1.99977 -18.97975 101(v),447(v)
67. CR ( 1) C 9 1.99934 -10.16484 129(v),186(v)
68. CR ( 1) C 13 1.99935 -10.16240 111(v)
85. LP ( 1) O 5 1.95707 -0.63986 451(v),128(v),120(v),456(v)
447(v),123(v),459(v),462(r)
460(v),485(r),313(r)
86. LP ( 2) O 5 1.79954 -0.39070 457(v),460(v),447(v),121(v)
126(v),485(r)
87. LP ( 1) O 6 1.97198 -0.75788 119(v),451(v),455(v),480(r)
472(r),301(r),277(r),473(r)
88. LP ( 2) O 6 1.84835 -0.32889 455(v),451(v),120(v),122(v)
123(v),124(v),458(r),452(r)
480(r),479(r)
89. LP ( 1) O 7 1.95798 -0.63306 447(v),110(v),449(v),102(v)
451(v),453(v),105(v),465(r)
454(v),104(v)
90. LP ( 2) O 7 1.80325 -0.38348 450(v),454(v),451(v),103(v)
108(v),457(r)
91. LP ( 1) O 8 1.97567 -0.74843 101(v),447(v),448(v)
92. LP ( 2) O 8 1.84281 -0.31684 448(v),447(v),102(v),104(v)
458(r),452(r)
101. RY*( 1) C 1 0.02048 0.64580
102. RY*( 2) C 1 0.01212 1.39613
103. RY*( 3) C 1 0.00674 1.57898
104. RY*( 4) C 1 0.00404 1.31987
105. RY*( 5) C 1 0.00334 0.98720
106. RY*( 6) C 1 0.00272 1.31089
107. RY*( 7) C 1 0.00096 1.50323
108. RY*( 8) C 1 0.00034 1.48876
109. RY*( 9) C 1 0.00005 1.89578
110. RY*( 1) C 2 0.00409 0.94992
111. RY*( 2) C 2 0.00289 0.94250
112. RY*( 3) C 2 0.00192 1.56869
113. RY*( 4) C 2 0.00166 1.18009
114. RY*( 5) C 2 0.00130 1.65425
115. RY*( 6) C 2 0.00081 1.65322
116. RY*( 7) C 2 0.00056 1.78558
117. RY*( 8) C 2 0.00018 1.72424
118. RY*( 9) C 2 0.00017 1.78385
119. RY*( 1) C 3 0.02120 0.67133
120. RY*( 2) C 3 0.01251 1.31492
121. RY*( 3) C 3 0.00684 1.57153
122. RY*( 4) C 3 0.00437 1.23751
123. RY*( 5) C 3 0.00359 1.10734
124. RY*( 6) C 3 0.00281 1.27679
125. RY*( 7) C 3 0.00114 1.60700
126. RY*( 8) C 3 0.00048 1.53662
127. RY*( 9) C 3 0.00006 1.91258
128. RY*( 1) C 4 0.00423 0.88120
129. RY*( 2) C 4 0.00316 0.97045
130. RY*( 3) C 4 0.00188 1.53844
131. RY*( 4) C 4 0.00164 1.18426
132. RY*( 5) C 4 0.00122 1.70720
133. RY*( 6) C 4 0.00079 1.69909
134. RY*( 7) C 4 0.00056 1.71267
135. RY*( 8) C 4 0.00023 1.75441
136. RY*( 9) C 4 0.00017 1.78464
137. RY*( 1) O 5 0.00270 1.34753
138. RY*( 2) O 5 0.00250 1.47884
139. RY*( 3) O 5 0.00116 2.02056
140. RY*( 4) O 5 0.00069 1.94559
141. RY*( 5) O 5 0.00015 2.83691
142. RY*( 6) O 5 0.00006 2.86965
143. RY*( 7) O 5 0.00004 3.02777
144. RY*( 8) O 5 0.00001 2.85210
145. RY*( 9) O 5 0.00002 2.81876
146. RY*( 1) O 6 0.00194 1.31960
147. RY*( 2) O 6 0.00070 1.25499
148. RY*( 3) O 6 0.00046 2.22533
149. RY*( 4) O 6 0.00017 1.20740
150. RY*( 5) O 6 0.00004 3.27142
151. RY*( 6) O 6 0.00000 2.91710
152. RY*( 7) O 6 0.00001 2.81418
153. RY*( 8) O 6 0.00001 2.92400
154. RY*( 9) O 6 0.00001 2.99786
155. RY*( 1) O 7 0.00275 1.37346
156. RY*( 2) O 7 0.00256 1.44324
157. RY*( 3) O 7 0.00118 2.02393
158. RY*( 4) O 7 0.00068 1.94101
159. RY*( 5) O 7 0.00015 2.84544
160. RY*( 6) O 7 0.00004 2.97752
161. RY*( 7) O 7 0.00005 2.91098
162. RY*( 8) O 7 0.00001 2.81952
163. RY*( 9) O 7 0.00002 2.87276
164. RY*( 1) O 8 0.00195 1.30044
165. RY*( 2) O 8 0.00063 1.23015
166. RY*( 3) O 8 0.00043 2.17550
167. RY*( 4) O 8 0.00014 1.18494
168. RY*( 5) O 8 0.00004 3.24670
169. RY*( 6) O 8 0.00001 2.91289
170. RY*( 7) O 8 0.00000 2.87156
171. RY*( 8) O 8 0.00000 2.88561
172. RY*( 9) O 8 0.00001 3.01942
173. RY*( 1) C 9 0.00449 0.79751
174. RY*( 2) C 9 0.00293 0.73363
175. RY*( 3) C 9 0.00067 0.84442
176. RY*( 4) C 9 0.00014 1.35747
177. RY*( 5) C 9 0.00013 1.85271
178. RY*( 6) C 9 0.00007 1.75060
179. RY*( 7) C 9 0.00001 1.80755
180. RY*( 8) C 9 0.00001 1.85013
181. RY*( 9) C 9 0.00002 1.85381
182. RY*( 1) H 10 0.00234 0.50660
183. RY*( 2) H 10 0.00021 1.81714
184. RY*( 3) H 10 0.00013 1.84244
185. RY*( 4) H 10 0.00004 2.19048
186. RY*( 1) H 11 0.00167 0.54068
187. RY*( 2) H 11 0.00022 1.80932
188. RY*( 3) H 11 0.00015 1.75463
189. RY*( 4) H 11 0.00005 2.23168
190. RY*( 1) H 12 0.00155 0.59084
191. RY*( 2) H 12 0.00021 1.79994
192. RY*( 3) H 12 0.00015 1.79616
193. RY*( 4) H 12 0.00003 2.20342
194. RY*( 1) C 13 0.00422 0.79848
195. RY*( 2) C 13 0.00295 0.74055
196. RY*( 3) C 13 0.00063 0.86644
197. RY*( 4) C 13 0.00014 1.28485
198. RY*( 5) C 13 0.00012 1.86448
199. RY*( 6) C 13 0.00006 1.75581
200. RY*( 7) C 13 0.00001 1.90498
201. RY*( 8) C 13 0.00002 1.81656
202. RY*( 9) C 13 0.00002 1.81668
203. RY*( 1) H 14 0.00236 0.50844
204. RY*( 2) H 14 0.00021 1.81730
205. RY*( 3) H 14 0.00013 1.84003
206. RY*( 4) H 14 0.00004 2.19737
207. RY*( 1) H 15 0.00156 0.55120
208. RY*( 2) H 15 0.00023 1.80560
209. RY*( 3) H 15 0.00016 1.75835
210. RY*( 4) H 15 0.00004 2.22300
211. RY*( 1) H 16 0.00160 0.53417
212. RY*( 2) H 16 0.00020 1.80553
213. RY*( 3) H 16 0.00015 1.80912
214. RY*( 4) H 16 0.00004 2.19049
215. RY*( 1) H 17 0.00795 0.67538
216. RY*( 2) H 17 0.00018 1.87215
217. RY*( 3) H 17 0.00011 2.33970
218. RY*( 4) H 17 0.00009 2.02032
219. RY*( 1) H 18 0.00443 0.62264
220. RY*( 2) H 18 0.00020 1.90137
221. RY*( 3) H 18 0.00012 2.11811
222. RY*( 4) H 18 0.00004 2.15949
447. BD*( 1) C 1 - C 4 0.08353 0.46468
448. BD*( 1) C 1 - O 7 0.09982 0.46518
449. BD*( 1) C 1 - O 8 0.01849 0.72377
450. BD*( 2) C 1 - O 8 0.19489 0.10961 458(v),103(g),165(g),449(g)
460(v),108(g)
451. BD*( 1) C 2 - C 3 0.08057 0.46741
452. BD*( 1) C 2 - O 7 0.04274 0.33841
453. BD*( 1) C 2 - C 13 0.01107 0.50028
454. BD*( 1) C 2 - H 18 0.02906 0.57422
455. BD*( 1) C 3 - O 5 0.09701 0.46077
456. BD*( 1) C 3 - O 6 0.01852 0.71040
457. BD*( 2) C 3 - O 6 0.20637 0.09193 121(g),452(v),147(g),454(v)
126(g),470(r)
458. BD*( 1) C 4 - O 5 0.04489 0.32710
459. BD*( 1) C 4 - C 9 0.01094 0.49832
460. BD*( 1) C 4 - H 17 0.03010 0.58492
461. BD*( 1) C 9 - H 10 0.00752 0.55706
462. BD*( 1) C 9 - H 11 0.00441 0.56425
463. BD*( 1) C 9 - H 12 0.00633 0.55863
464. BD*( 1) C 13 - H 14 0.00752 0.55965
465. BD*( 1) C 13 - H 15 0.00428 0.56387
466. BD*( 1) C 13 - H 16 0.00585 0.56518
-------------------------------
Total Lewis 74.81757 ( 98.4219%)
Valence non-Lewis 1.00391 ( 1.3206%)
Rydberg non-Lewis 0.19574 ( 0.2575%)
-------------------------------
Total unit 1 76.01721 (100.0000%)
Charge unit 1 -0.01721
Molecular unit 2 (C6H10O2)
21. BD ( 1) C 19 - C 20 1.98608 -0.74206 326(v),479(v),469(g),251(v)
471(g),477(v),241(r),425(r)
215(r),119(r)
22. BD ( 1) C 19 - O 35 1.99280 -1.00769 242(v),472(v),476(v),245(v)
23. BD ( 1) C 19 - O 36 1.99445 -1.19210 477(v),223(g),467(g),219(r)
24. BD ( 2) C 19 - O 36 1.98934 -0.46629 471(v),473(v),470(g),457(r)
504(r),460(r),425(r),455(r)
25. BD ( 1) C 20 - C 22 1.97311 -0.67573 470(v),484(v),469(v),472(g)
473(g),268(v),478(g),467(g)
119(r)
26. BD ( 1) C 20 - H 25 1.97408 -0.57718 468(v),478(v),223(v),469(v)
471(g),480(v),119(r)
27. BD ( 1) C 20 - H 29 1.96436 -0.58702 470(v),469(v),480(v),478(v)
250(v),479(v)
28. BD ( 1) C 21 - C 23 1.98756 -0.71502 484(v),268(v),481(g),317(v)
468(v),476(g)
29. BD ( 1) C 21 - H 27 1.98595 -0.61675 483(v),259(v),477(g),472(r)
30. BD ( 1) C 21 - H 30 1.98264 -0.61004 468(v),481(v)
31. BD ( 1) C 21 - O 35 1.98868 -0.91544 469(v),482(v),224(v),228(v)
227(v)
32. BD ( 1) C 22 - C 24 1.98482 -0.68377 483(v),233(v),472(v),259(v)
481(g),484(g),480(g),471(g)
473(v)
33. BD ( 1) C 22 - H 26 1.98107 -0.57217 485(v),467(v),473(v)
34. BD ( 1) C 22 - H 31 1.97693 -0.56184 481(v),473(v),467(v),232(v)
269(v),472(v),478(g)
35. BD ( 1) C 23 - C 24 1.98249 -0.68831 476(v),480(v),250(v),241(v)
477(v),474(g),478(g),482(g)
484(g),483(g)
36. BD ( 1) C 23 - H 28 1.97265 -0.58130 477(v),485(v)
37. BD ( 1) C 23 - H 32 1.97947 -0.58065 478(v),475(v),269(v)
38. BD ( 1) C 24 - H 33 1.97623 -0.56904 471(v),474(v),260(v)
39. BD ( 1) C 24 - H 34 1.97641 -0.56771 479(v),482(v),470(r),259(v)
69. CR ( 1) C 19 1.99926 -10.31751 477(v),233(v),468(g)
70. CR ( 1) C 20 1.99918 -10.18137 223(v),224(v),277(v),469(v)
252(v)
71. CR ( 1) C 21 1.99916 -10.25097 477(g),468(v),261(v)
72. CR ( 1) C 22 1.99928 -10.17356 235(v),270(v),301(v)
73. CR ( 1) C 23 1.99926 -10.17999 244(v),270(v)
74. CR ( 1) C 24 1.99926 -10.17049 252(v),262(v),251(v)
75. CR ( 1) O 35 1.99972 -19.10672 224(v),242(v),226(v)
76. CR ( 1) O 36 1.99974 -18.99471 223(v),467(v)
93. LP ( 1) O 35 1.95758 -0.63041 467(v),469(v),224(v),475(v)
476(v),242(v),226(v),474(v)
241(v),502(r),417(r)
94. LP ( 2) O 35 1.80589 -0.39339 470(v),474(v),475(v),225(v)
243(v),482(r),230(v)
95. LP ( 1) O 36 1.96810 -0.75715 223(v),467(v),468(v),504(r)
224(v),457(r),454(r),460(r)
425(r),219(r)
96. LP ( 2) O 36 1.85195 -0.33133 468(v),467(v),224(v),226(v)
477(r),504(r),457(r),454(r)
223. RY*( 1) C 19 0.02053 0.66254
224. RY*( 2) C 19 0.01257 1.29265
225. RY*( 3) C 19 0.00641 1.54184
226. RY*( 4) C 19 0.00361 1.51400
227. RY*( 5) C 19 0.00306 1.08628
228. RY*( 6) C 19 0.00230 1.52102
229. RY*( 7) C 19 0.00105 1.44239
230. RY*( 8) C 19 0.00034 1.32871
231. RY*( 9) C 19 0.00005 1.90180
232. RY*( 1) C 20 0.00341 1.01625
233. RY*( 2) C 20 0.00238 0.86863
234. RY*( 3) C 20 0.00098 1.16559
235. RY*( 4) C 20 0.00057 1.23660
236. RY*( 5) C 20 0.00034 1.64812
237. RY*( 6) C 20 0.00013 1.91749
238. RY*( 7) C 20 0.00009 1.87801
239. RY*( 8) C 20 0.00004 2.00842
240. RY*( 9) C 20 0.00003 1.55525
241. RY*( 1) C 21 0.00391 1.13760
242. RY*( 2) C 21 0.00359 0.78484
243. RY*( 3) C 21 0.00194 1.57472
244. RY*( 4) C 21 0.00108 1.00854
245. RY*( 5) C 21 0.00096 1.61831
246. RY*( 6) C 21 0.00027 1.58349
247. RY*( 7) C 21 0.00026 1.80802
248. RY*( 8) C 21 0.00003 1.45806
249. RY*( 9) C 21 0.00003 1.80945
250. RY*( 1) C 22 0.00536 0.97570
251. RY*( 2) C 22 0.00252 0.84795
252. RY*( 3) C 22 0.00119 0.92266
253. RY*( 4) C 22 0.00069 1.53587
254. RY*( 5) C 22 0.00041 1.67448
255. RY*( 6) C 22 0.00014 1.77778
256. RY*( 7) C 22 0.00007 1.95206
257. RY*( 8) C 22 0.00003 1.63814
258. RY*( 9) C 22 0.00001 1.86979
259. RY*( 1) C 23 0.00435 0.97530
260. RY*( 2) C 23 0.00199 0.83378
261. RY*( 3) C 23 0.00121 1.01803
262. RY*( 4) C 23 0.00085 1.33846
263. RY*( 5) C 23 0.00031 1.64291
264. RY*( 6) C 23 0.00011 1.82950
265. RY*( 7) C 23 0.00008 1.73255
266. RY*( 8) C 23 0.00002 1.80979
267. RY*( 9) C 23 0.00001 1.83403
268. RY*( 1) C 24 0.00445 1.04755
269. RY*( 2) C 24 0.00185 1.07134
270. RY*( 3) C 24 0.00115 0.82296
271. RY*( 4) C 24 0.00055 1.48257
272. RY*( 5) C 24 0.00034 1.59818
273. RY*( 6) C 24 0.00016 1.81713
274. RY*( 7) C 24 0.00005 1.89130
275. RY*( 8) C 24 0.00002 1.84488
276. RY*( 9) C 24 0.00002 1.66895
277. RY*( 1) H 25 0.00300 0.54012
278. RY*( 2) H 25 0.00019 1.85462
279. RY*( 3) H 25 0.00013 1.85598
280. RY*( 4) H 25 0.00004 2.24232
281. RY*( 1) H 26 0.00226 0.50493
282. RY*( 2) H 26 0.00017 1.88930
283. RY*( 3) H 26 0.00015 1.78914
284. RY*( 4) H 26 0.00004 2.23137
285. RY*( 1) H 27 0.00267 0.51630
286. RY*( 2) H 27 0.00022 1.84611
287. RY*( 3) H 27 0.00015 1.83605
288. RY*( 4) H 27 0.00002 2.14882
289. RY*( 1) H 28 0.00224 0.49583
290. RY*( 2) H 28 0.00019 1.88056
291. RY*( 3) H 28 0.00015 1.77431
292. RY*( 4) H 28 0.00004 2.22076
293. RY*( 1) H 29 0.00160 0.54691
294. RY*( 2) H 29 0.00021 1.84821
295. RY*( 3) H 29 0.00019 1.83683
296. RY*( 4) H 29 0.00004 2.21737
297. RY*( 1) H 30 0.00144 0.44778
298. RY*( 2) H 30 0.00020 1.83972
299. RY*( 3) H 30 0.00010 1.81386
300. RY*( 4) H 30 0.00003 2.13489
301. RY*( 1) H 31 0.00363 0.56065
302. RY*( 2) H 31 0.00020 1.89442
303. RY*( 3) H 31 0.00013 1.81743
304. RY*( 4) H 31 0.00005 2.27206
305. RY*( 1) H 32 0.00244 0.48671
306. RY*( 2) H 32 0.00020 1.86423
307. RY*( 3) H 32 0.00012 1.77952
308. RY*( 4) H 32 0.00004 2.23178
309. RY*( 1) H 33 0.00181 0.49399
310. RY*( 2) H 33 0.00019 1.86028
311. RY*( 3) H 33 0.00014 1.81395
312. RY*( 4) H 33 0.00004 2.24761
313. RY*( 1) H 34 0.00364 0.63564
314. RY*( 2) H 34 0.00019 1.86505
315. RY*( 3) H 34 0.00012 1.79111
316. RY*( 4) H 34 0.00005 2.32694
317. RY*( 1) O 35 0.00226 1.46244
318. RY*( 2) O 35 0.00200 1.35421
319. RY*( 3) O 35 0.00131 2.02931
320. RY*( 4) O 35 0.00035 2.25440
321. RY*( 5) O 35 0.00016 2.82776
322. RY*( 6) O 35 0.00009 2.45143
323. RY*( 7) O 35 0.00003 3.02413
324. RY*( 8) O 35 0.00001 2.78436
325. RY*( 9) O 35 0.00001 2.83588
326. RY*( 1) O 36 0.00216 1.33002
327. RY*( 2) O 36 0.00068 1.29201
328. RY*( 3) O 36 0.00035 2.16537
329. RY*( 4) O 36 0.00024 1.28325
330. RY*( 5) O 36 0.00004 3.29535
331. RY*( 6) O 36 0.00000 2.96939
332. RY*( 7) O 36 0.00000 2.88768
333. RY*( 8) O 36 0.00001 3.03993
334. RY*( 9) O 36 0.00001 2.75589
467. BD*( 1) C 19 - C 20 0.06049 0.47789
468. BD*( 1) C 19 - O 35 0.10582 0.43427 477(g),467(g),224(g),471(v)
322(g),229(g),472(v),475(v)
319(g),502(r),417(r)
469. BD*( 1) C 19 - O 36 0.02019 0.70056
470. BD*( 2) C 19 - O 36 0.20200 0.08698 225(g),327(g),471(v),230(g)
473(v),457(r)
471. BD*( 1) C 20 - C 22 0.01631 0.45211
472. BD*( 1) C 20 - H 25 0.01081 0.58135
473. BD*( 1) C 20 - H 29 0.01249 0.53380
474. BD*( 1) C 21 - C 23 0.02286 0.46481
475. BD*( 1) C 21 - H 27 0.02141 0.52939
476. BD*( 1) C 21 - H 30 0.01245 0.55893
477. BD*( 1) C 21 - O 35 0.03100 0.33609
478. BD*( 1) C 22 - C 24 0.01498 0.47945
479. BD*( 1) C 22 - H 26 0.01384 0.55113
480. BD*( 1) C 22 - H 31 0.01262 0.58734
481. BD*( 1) C 23 - C 24 0.01699 0.47359
482. BD*( 1) C 23 - H 28 0.01324 0.53790
483. BD*( 1) C 23 - H 32 0.01316 0.54971
484. BD*( 1) C 24 - H 33 0.01099 0.56423
485. BD*( 1) C 24 - H 34 0.01658 0.56405
-------------------------------
Total Lewis 61.22749 ( 98.7671%)
Valence non-Lewis 0.62823 ( 1.0134%)
Rydberg non-Lewis 0.13606 ( 0.2195%)
-------------------------------
Total unit 2 61.99178 (100.0000%)
Charge unit 2 0.00822
Molecular unit 3 (C6H10O2)
40. BD ( 1) C 37 - C 38 1.98545 -0.74334 438(v),498(v),488(g),363(v)
490(g),496(v),353(r),430(v)
215(r),219(r),460(r)
41. BD ( 1) C 37 - O 53 1.99273 -1.00974 354(v),491(v),353(v),495(v)
357(v),215(r)
42. BD ( 1) C 37 - O 54 1.99425 -1.18644 496(v),335(g),486(g),215(r)
43. BD ( 2) C 37 - O 54 1.98957 -0.46978 490(v),492(v),489(g),454(r)
219(r)
44. BD ( 1) C 38 - C 40 1.97453 -0.68439 489(v),503(v),488(v),491(g)
492(g),380(v),497(g),486(g)
45. BD ( 1) C 38 - H 43 1.97558 -0.58569 487(v),497(v),488(v),335(v)
499(v)
46. BD ( 1) C 38 - H 47 1.96630 -0.59191 489(v),488(v),499(v),497(v)
362(v),498(v)
47. BD ( 1) C 39 - C 41 1.98749 -0.71101 503(v),429(v),380(v),500(g)
495(g),487(v),502(g)
48. BD ( 1) C 39 - H 45 1.98599 -0.61391 502(v),371(v),496(g),491(r)
49. BD ( 1) C 39 - H 48 1.98248 -0.60648 487(v),500(v)
50. BD ( 1) C 39 - O 53 1.98853 -0.91353 488(v),501(v),340(v),336(v)
339(v),215(r)
51. BD ( 1) C 40 - C 42 1.98516 -0.68677 502(v),345(v),491(v),371(v)
500(g),503(g),492(v),499(g)
490(g),498(g)
52. BD ( 1) C 40 - H 44 1.98198 -0.57953 504(v),486(v),492(v)
53. BD ( 1) C 40 - H 49 1.97879 -0.57503 500(v),492(v),486(v),344(v)
491(v),381(v)
54. BD ( 1) C 41 - C 42 1.98191 -0.68209 495(v),499(v),362(v),353(v)
496(v),493(g),497(g),501(g)
503(g),502(g),504(g)
55. BD ( 1) C 41 - H 46 1.97267 -0.57663 496(v),504(v)
56. BD ( 1) C 41 - H 50 1.97826 -0.57190 497(v),494(v),381(v)
57. BD ( 1) C 42 - H 51 1.97616 -0.56706 490(v),493(v),372(v)
58. BD ( 1) C 42 - H 52 1.97538 -0.56302 498(v),501(v),489(r),371(v)
77. CR ( 1) C 37 1.99927 -10.31669 496(v),345(v),487(g)
78. CR ( 1) C 38 1.99919 -10.18857 336(v),335(v),488(v),365(v)
79. CR ( 1) C 39 1.99916 -10.24792 496(g),487(v),373(v)
80. CR ( 1) C 40 1.99929 -10.18348 347(v),382(v)
81. CR ( 1) C 41 1.99925 -10.17348 356(v),382(v)
82. CR ( 1) C 42 1.99926 -10.16663 364(v),374(v),425(v),363(v)
83. CR ( 1) O 53 1.99972 -19.10451 336(v),354(v),338(v)
84. CR ( 1) O 54 1.99975 -18.99181 335(v),486(v)
97. LP ( 1) O 53 1.95537 -0.62691 486(v),336(v),488(v),494(v)
354(v),495(v),460(r),338(v)
493(v),458(r)
98. LP ( 2) O 53 1.80492 -0.39129 489(v),493(v),494(v),337(v)
355(v),501(r),342(v),460(r)
99. LP ( 1) O 54 1.96830 -0.75606 335(v),486(v),487(v),454(r)
336(v),450(r),460(r),215(r)
219(r),451(r)
100. LP ( 2) O 54 1.85233 -0.33066 487(v),486(v),336(v),338(v)
496(r),460(r),450(r),454(r)
129(r)
335. RY*( 1) C 37 0.01990 0.66203
336. RY*( 2) C 37 0.01275 1.30666
337. RY*( 3) C 37 0.00648 1.55098
338. RY*( 4) C 37 0.00358 1.53877
339. RY*( 5) C 37 0.00300 1.06659
340. RY*( 6) C 37 0.00214 1.54296
341. RY*( 7) C 37 0.00107 1.42294
342. RY*( 8) C 37 0.00025 1.33228
343. RY*( 9) C 37 0.00005 1.88926
344. RY*( 1) C 38 0.00314 0.99552
345. RY*( 2) C 38 0.00244 0.84412
346. RY*( 3) C 38 0.00097 1.30560
347. RY*( 4) C 38 0.00052 1.28891
348. RY*( 5) C 38 0.00030 1.51670
349. RY*( 6) C 38 0.00011 1.83835
350. RY*( 7) C 38 0.00007 1.80301
351. RY*( 8) C 38 0.00004 1.97681
352. RY*( 9) C 38 0.00002 1.57841
353. RY*( 1) C 39 0.00393 1.13770
354. RY*( 2) C 39 0.00353 0.78585
355. RY*( 3) C 39 0.00194 1.57392
356. RY*( 4) C 39 0.00104 1.16376
357. RY*( 5) C 39 0.00096 1.50722
358. RY*( 6) C 39 0.00030 1.57956
359. RY*( 7) C 39 0.00027 1.82976
360. RY*( 8) C 39 0.00003 1.81189
361. RY*( 9) C 39 0.00003 1.42898
362. RY*( 1) C 40 0.00494 0.97641
363. RY*( 2) C 40 0.00241 0.84853
364. RY*( 3) C 40 0.00106 1.06383
365. RY*( 4) C 40 0.00063 1.46450
366. RY*( 5) C 40 0.00042 1.62376
367. RY*( 6) C 40 0.00014 1.72128
368. RY*( 7) C 40 0.00002 1.75161
369. RY*( 8) C 40 0.00003 1.73888
370. RY*( 9) C 40 0.00001 1.87515
371. RY*( 1) C 41 0.00457 0.97724
372. RY*( 2) C 41 0.00211 0.82744
373. RY*( 3) C 41 0.00127 0.97488
374. RY*( 4) C 41 0.00084 1.40235
375. RY*( 5) C 41 0.00031 1.64735
376. RY*( 6) C 41 0.00011 1.86098
377. RY*( 7) C 41 0.00009 1.73573
378. RY*( 8) C 41 0.00004 1.86417
379. RY*( 9) C 41 0.00001 1.80844
380. RY*( 1) C 42 0.00439 1.04605
381. RY*( 2) C 42 0.00208 0.92223
382. RY*( 3) C 42 0.00129 0.92632
383. RY*( 4) C 42 0.00056 1.52062
384. RY*( 5) C 42 0.00031 1.60976
385. RY*( 6) C 42 0.00016 1.83818
386. RY*( 7) C 42 0.00007 1.73729
387. RY*( 8) C 42 0.00004 1.92967
388. RY*( 9) C 42 0.00002 1.75809
389. RY*( 1) H 43 0.00230 0.47905
390. RY*( 2) H 43 0.00019 1.81150
391. RY*( 3) H 43 0.00011 1.83747
392. RY*( 4) H 43 0.00004 2.22680
393. RY*( 1) H 44 0.00235 0.49319
394. RY*( 2) H 44 0.00018 1.87024
395. RY*( 3) H 44 0.00014 1.78841
396. RY*( 4) H 44 0.00004 2.23257
397. RY*( 1) H 45 0.00275 0.51838
398. RY*( 2) H 45 0.00022 1.84521
399. RY*( 3) H 45 0.00014 1.84175
400. RY*( 4) H 45 0.00002 2.15170
401. RY*( 1) H 46 0.00221 0.50373
402. RY*( 2) H 46 0.00018 1.88323
403. RY*( 3) H 46 0.00015 1.78926
404. RY*( 4) H 46 0.00004 2.22058
405. RY*( 1) H 47 0.00160 0.53306
406. RY*( 2) H 47 0.00019 1.83461
407. RY*( 3) H 47 0.00020 1.82967
408. RY*( 4) H 47 0.00004 2.21442
409. RY*( 1) H 48 0.00145 0.44871
410. RY*( 2) H 48 0.00020 1.84184
411. RY*( 3) H 48 0.00010 1.83217
412. RY*( 4) H 48 0.00003 2.13143
413. RY*( 1) H 49 0.00191 0.50192
414. RY*( 2) H 49 0.00020 1.84695
415. RY*( 3) H 49 0.00013 1.79891
416. RY*( 4) H 49 0.00004 2.23382
417. RY*( 1) H 50 0.00401 0.55754
418. RY*( 2) H 50 0.00018 1.89236
419. RY*( 3) H 50 0.00012 1.78734
420. RY*( 4) H 50 0.00004 2.28100
421. RY*( 1) H 51 0.00181 0.49617
422. RY*( 2) H 51 0.00019 1.85575
423. RY*( 3) H 51 0.00014 1.82374
424. RY*( 4) H 51 0.00004 2.24651
425. RY*( 1) H 52 0.00455 0.66741
426. RY*( 2) H 52 0.00018 1.88975
427. RY*( 3) H 52 0.00013 1.87961
428. RY*( 4) H 52 0.00007 2.22952
429. RY*( 1) O 53 0.00218 1.39328
430. RY*( 2) O 53 0.00196 1.44469
431. RY*( 3) O 53 0.00136 2.04159
432. RY*( 4) O 53 0.00034 2.24344
433. RY*( 5) O 53 0.00016 2.85813
434. RY*( 6) O 53 0.00010 2.44676
435. RY*( 7) O 53 0.00003 3.02047
436. RY*( 8) O 53 0.00001 2.77669
437. RY*( 9) O 53 0.00001 2.84863
438. RY*( 1) O 54 0.00225 1.29814
439. RY*( 2) O 54 0.00067 1.28338
440. RY*( 3) O 54 0.00035 1.39908
441. RY*( 4) O 54 0.00033 1.99981
442. RY*( 5) O 54 0.00005 3.30463
443. RY*( 6) O 54 0.00001 2.95897
444. RY*( 7) O 54 0.00000 2.92201
445. RY*( 8) O 54 0.00001 2.92360
446. RY*( 9) O 54 0.00001 2.85252
486. BD*( 1) C 37 - C 38 0.06248 0.47500
487. BD*( 1) C 37 - O 53 0.10389 0.44203 490(v),496(g),486(g),336(g)
341(g),491(v),434(g),494(v)
431(g),460(r)
488. BD*( 1) C 37 - O 54 0.02161 0.70141
489. BD*( 2) C 37 - O 54 0.19967 0.09423 337(g),439(g),490(v),342(g)
488(g),492(v),219(r),454(r)
490. BD*( 1) C 38 - C 40 0.01643 0.44386
491. BD*( 1) C 38 - H 43 0.00918 0.56509
492. BD*( 1) C 38 - H 47 0.01173 0.53138
493. BD*( 1) C 39 - C 41 0.02218 0.47083
494. BD*( 1) C 39 - H 45 0.02154 0.53020
495. BD*( 1) C 39 - H 48 0.01246 0.56354
496. BD*( 1) C 39 - O 53 0.03161 0.33873
497. BD*( 1) C 40 - C 42 0.01524 0.47585
498. BD*( 1) C 40 - H 44 0.01383 0.54550
499. BD*( 1) C 40 - H 49 0.01065 0.55907
500. BD*( 1) C 41 - C 42 0.01671 0.47703
501. BD*( 1) C 41 - H 46 0.01329 0.54004
502. BD*( 1) C 41 - H 50 0.01419 0.57045
503. BD*( 1) C 42 - H 51 0.01088 0.56273
504. BD*( 1) C 42 - H 52 0.01917 0.58084
-------------------------------
Total Lewis 61.22901 ( 98.7708%)
Valence non-Lewis 0.62677 ( 1.0111%)
Rydberg non-Lewis 0.13522 ( 0.2181%)
-------------------------------
Total unit 3 61.99101 (100.0000%)
Charge unit 3 0.00899
Leave Link 607 at Wed Nov 27 21:52:32 2024, MaxMem= 104857600 cpu: 36.4 elap: 2.3
(Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe)
Zero delocalization from NBOs localized on atoms:
53
to NBOs localized on atoms:
4 17
(NBOs in common to the two groups of atoms left out)
Zero delocalization from NBOs localized on atoms:
4 17
to NBOs localized on atoms:
53
(NBOs in common to the two groups of atoms left out)
Deletion of the NBO Fock matrix elements between orbitals:
83 97 98
and orbitals:
128 129 130 131 132 133 134 135 136 215 216 217 218 460
Deletion of the NBO Fock matrix elements between orbitals:
14 62
and orbitals:
429 430 431 432 433 434 435 436 437
Occupations of bond orbitals:
Orbital No deletions This deletion Change
------------------------------------------------------------------------------
1. BD ( 1) C 1 C 4 1.98379 1.98380 0.00000
2. BD ( 1) C 1 O 7 1.99190 1.99190 -0.00000
3. BD ( 1) C 1 O 8 1.99462 1.99462 -0.00000
4. BD ( 2) C 1 O 8 1.98933 1.98932 -0.00001
5. BD ( 1) C 2 C 3 1.98332 1.98332 -0.00000
6. BD ( 1) C 2 O 7 1.98031 1.98031 -0.00000
7. BD ( 1) C 2 C 13 1.97999 1.97999 0.00000
8. BD ( 1) C 2 H 18 1.96037 1.96037 0.00000
9. BD ( 1) C 3 O 5 1.99219 1.99219 -0.00000
10. BD ( 1) C 3 O 6 1.99435 1.99435 0.00000
11. BD ( 2) C 3 O 6 1.98892 1.98892 -0.00000
12. BD ( 1) C 4 O 5 1.98083 1.98084 0.00000
13. BD ( 1) C 4 C 9 1.98028 1.98028 0.00000
14. BD ( 1) C 4 H 17 1.96255 1.96262 0.00006
15. BD ( 1) C 9 H 10 1.98758 1.98755 -0.00003
16. BD ( 1) C 9 H 11 1.97872 1.97872 0.00001
17. BD ( 1) C 9 H 12 1.98554 1.98553 -0.00001
18. BD ( 1) C 13 H 14 1.98767 1.98767 0.00000
19. BD ( 1) C 13 H 15 1.97978 1.97978 -0.00000
20. BD ( 1) C 13 H 16 1.98480 1.98480 -0.00000
21. BD ( 1) C 19 C 20 1.98608 1.98608 -0.00000
22. BD ( 1) C 19 O 35 1.99280 1.99280 -0.00000
23. BD ( 1) C 19 O 36 1.99445 1.99445 -0.00000
24. BD ( 2) C 19 O 36 1.98934 1.98934 -0.00000
25. BD ( 1) C 20 C 22 1.97311 1.97311 -0.00000
26. BD ( 1) C 20 H 25 1.97408 1.97408 -0.00000
27. BD ( 1) C 20 H 29 1.96436 1.96436 0.00000
28. BD ( 1) C 21 C 23 1.98756 1.98756 -0.00000
29. BD ( 1) C 21 H 27 1.98595 1.98595 0.00000
30. BD ( 1) C 21 H 30 1.98264 1.98264 -0.00000
31. BD ( 1) C 21 O 35 1.98868 1.98868 -0.00000
32. BD ( 1) C 22 C 24 1.98482 1.98482 -0.00000
33. BD ( 1) C 22 H 26 1.98107 1.98106 -0.00000
34. BD ( 1) C 22 H 31 1.97693 1.97693 -0.00000
35. BD ( 1) C 23 C 24 1.98249 1.98249 0.00000
36. BD ( 1) C 23 H 28 1.97265 1.97265 0.00000
37. BD ( 1) C 23 H 32 1.97947 1.97947 -0.00000
38. BD ( 1) C 24 H 33 1.97623 1.97623 -0.00000
39. BD ( 1) C 24 H 34 1.97641 1.97641 0.00000
40. BD ( 1) C 37 C 38 1.98545 1.98566 0.00021
41. BD ( 1) C 37 O 53 1.99273 1.99289 0.00016
42. BD ( 1) C 37 O 54 1.99425 1.99427 0.00002
43. BD ( 2) C 37 O 54 1.98957 1.98956 -0.00001
44. BD ( 1) C 38 C 40 1.97453 1.97453 0.00000
45. BD ( 1) C 38 H 43 1.97558 1.97560 0.00002
46. BD ( 1) C 38 H 47 1.96630 1.96629 -0.00001
47. BD ( 1) C 39 C 41 1.98749 1.98749 0.00000
48. BD ( 1) C 39 H 45 1.98599 1.98607 0.00008
49. BD ( 1) C 39 H 48 1.98248 1.98250 0.00003
50. BD ( 1) C 39 O 53 1.98853 1.98853 0.00000
51. BD ( 1) C 40 C 42 1.98516 1.98516 0.00000
52. BD ( 1) C 40 H 44 1.98198 1.98198 0.00000
53. BD ( 1) C 40 H 49 1.97879 1.97879 0.00000
54. BD ( 1) C 41 C 42 1.98191 1.98192 0.00000
55. BD ( 1) C 41 H 46 1.97267 1.97268 0.00001
56. BD ( 1) C 41 H 50 1.97826 1.97826 -0.00000
57. BD ( 1) C 42 H 51 1.97616 1.97615 -0.00000
58. BD ( 1) C 42 H 52 1.97538 1.97538 0.00000
59. CR ( 1) C 1 1.99925 1.99925 -0.00000
60. CR ( 1) C 2 1.99896 1.99896 -0.00000
61. CR ( 1) C 3 1.99924 1.99924 0.00000
62. CR ( 1) C 4 1.99896 1.99896 0.00000
63. CR ( 1) O 5 1.99972 1.99972 0.00000
64. CR ( 1) O 6 1.99976 1.99976 -0.00000
65. CR ( 1) O 7 1.99972 1.99972 -0.00000
66. CR ( 1) O 8 1.99977 1.99977 -0.00000
67. CR ( 1) C 9 1.99934 1.99934 -0.00000
68. CR ( 1) C 13 1.99935 1.99935 0.00000
69. CR ( 1) C 19 1.99926 1.99926 -0.00000
70. CR ( 1) C 20 1.99918 1.99918 -0.00000
71. CR ( 1) C 21 1.99916 1.99916 -0.00000
72. CR ( 1) C 22 1.99928 1.99928 -0.00000
73. CR ( 1) C 23 1.99926 1.99926 0.00000
74. CR ( 1) C 24 1.99926 1.99926 -0.00000
75. CR ( 1) O 35 1.99972 1.99972 -0.00000
76. CR ( 1) O 36 1.99974 1.99974 -0.00000
77. CR ( 1) C 37 1.99927 1.99927 0.00000
78. CR ( 1) C 38 1.99919 1.99919 0.00000
79. CR ( 1) C 39 1.99916 1.99916 0.00000
80. CR ( 1) C 40 1.99929 1.99929 0.00000
81. CR ( 1) C 41 1.99925 1.99925 -0.00000
82. CR ( 1) C 42 1.99926 1.99926 -0.00000
83. CR ( 1) O 53 1.99972 1.99972 0.00000
84. CR ( 1) O 54 1.99975 1.99975 -0.00000
85. LP ( 1) O 5 1.95707 1.95706 -0.00001
86. LP ( 2) O 5 1.79954 1.79951 -0.00003
87. LP ( 1) O 6 1.97198 1.97198 0.00000
88. LP ( 2) O 6 1.84835 1.84836 0.00000
89. LP ( 1) O 7 1.95798 1.95798 -0.00000
90. LP ( 2) O 7 1.80325 1.80323 -0.00001
91. LP ( 1) O 8 1.97567 1.97567 0.00000
92. LP ( 2) O 8 1.84281 1.84280 -0.00001
93. LP ( 1) O 35 1.95758 1.95758 -0.00000
94. LP ( 2) O 35 1.80589 1.80589 -0.00000
95. LP ( 1) O 36 1.96810 1.96809 -0.00001
96. LP ( 2) O 36 1.85195 1.85195 -0.00001
97. LP ( 1) O 53 1.95537 1.95930 0.00393
98. LP ( 2) O 53 1.80492 1.80500 0.00008
99. LP ( 1) O 54 1.96830 1.96832 0.00002
100. LP ( 2) O 54 1.85233 1.85215 -0.00018
101. RY*( 1) C 1 0.02048 0.02048 -0.00000
102. RY*( 2) C 1 0.01212 0.01212 -0.00000
103. RY*( 3) C 1 0.00674 0.00674 -0.00000
104. RY*( 4) C 1 0.00404 0.00404 -0.00000
105. RY*( 5) C 1 0.00334 0.00334 -0.00000
106. RY*( 6) C 1 0.00272 0.00271 -0.00000
107. RY*( 7) C 1 0.00096 0.00096 0.00000
108. RY*( 8) C 1 0.00034 0.00035 0.00000
109. RY*( 9) C 1 0.00005 0.00005 -0.00000
110. RY*( 1) C 2 0.00409 0.00409 0.00000
111. RY*( 2) C 2 0.00289 0.00289 -0.00000
112. RY*( 3) C 2 0.00192 0.00192 0.00000
113. RY*( 4) C 2 0.00166 0.00166 -0.00000
114. RY*( 5) C 2 0.00130 0.00130 -0.00000
115. RY*( 6) C 2 0.00081 0.00081 -0.00000
116. RY*( 7) C 2 0.00056 0.00056 -0.00000
117. RY*( 8) C 2 0.00018 0.00018 -0.00000
118. RY*( 9) C 2 0.00017 0.00017 0.00000
119. RY*( 1) C 3 0.02120 0.02120 -0.00000
120. RY*( 2) C 3 0.01251 0.01251 0.00000
121. RY*( 3) C 3 0.00684 0.00684 -0.00000
122. RY*( 4) C 3 0.00437 0.00437 -0.00000
123. RY*( 5) C 3 0.00359 0.00359 0.00000
124. RY*( 6) C 3 0.00281 0.00281 -0.00000
125. RY*( 7) C 3 0.00114 0.00114 -0.00000
126. RY*( 8) C 3 0.00048 0.00048 0.00000
127. RY*( 9) C 3 0.00006 0.00006 -0.00000
128. RY*( 1) C 4 0.00423 0.00419 -0.00004
129. RY*( 2) C 4 0.00316 0.00316 -0.00000
130. RY*( 3) C 4 0.00188 0.00185 -0.00003
131. RY*( 4) C 4 0.00164 0.00161 -0.00003
132. RY*( 5) C 4 0.00122 0.00122 -0.00000
133. RY*( 6) C 4 0.00079 0.00079 0.00000
134. RY*( 7) C 4 0.00056 0.00056 0.00000
135. RY*( 8) C 4 0.00023 0.00019 -0.00004
136. RY*( 9) C 4 0.00017 0.00016 -0.00001
137. RY*( 1) O 5 0.00270 0.00270 -0.00000
138. RY*( 2) O 5 0.00250 0.00250 0.00000
139. RY*( 3) O 5 0.00116 0.00116 -0.00000
140. RY*( 4) O 5 0.00069 0.00069 -0.00000
141. RY*( 5) O 5 0.00015 0.00015 -0.00000
142. RY*( 6) O 5 0.00006 0.00006 -0.00000
143. RY*( 7) O 5 0.00004 0.00004 0.00000
144. RY*( 8) O 5 0.00001 0.00001 -0.00000
145. RY*( 9) O 5 0.00002 0.00002 0.00000
146. RY*( 1) O 6 0.00194 0.00194 0.00000
147. RY*( 2) O 6 0.00070 0.00070 -0.00000
148. RY*( 3) O 6 0.00046 0.00046 -0.00000
149. RY*( 4) O 6 0.00017 0.00017 -0.00000
150. RY*( 5) O 6 0.00004 0.00004 0.00000
151. RY*( 6) O 6 0.00000 0.00000 -0.00000
152. RY*( 7) O 6 0.00001 0.00001 0.00000
153. RY*( 8) O 6 0.00001 0.00001 0.00000
154. RY*( 9) O 6 0.00001 0.00001 0.00000
155. RY*( 1) O 7 0.00275 0.00275 0.00000
156. RY*( 2) O 7 0.00256 0.00256 -0.00000
157. RY*( 3) O 7 0.00118 0.00118 0.00000
158. RY*( 4) O 7 0.00068 0.00068 0.00000
159. RY*( 5) O 7 0.00015 0.00015 0.00000
160. RY*( 6) O 7 0.00004 0.00004 0.00000
161. RY*( 7) O 7 0.00005 0.00005 -0.00000
162. RY*( 8) O 7 0.00001 0.00001 0.00000
163. RY*( 9) O 7 0.00002 0.00002 -0.00000
164. RY*( 1) O 8 0.00195 0.00195 0.00000
165. RY*( 2) O 8 0.00063 0.00063 -0.00000
166. RY*( 3) O 8 0.00043 0.00043 -0.00000
167. RY*( 4) O 8 0.00014 0.00014 0.00000
168. RY*( 5) O 8 0.00004 0.00004 0.00000
169. RY*( 6) O 8 0.00001 0.00001 0.00000
170. RY*( 7) O 8 0.00000 0.00000 -0.00000
171. RY*( 8) O 8 0.00000 0.00000 0.00000
172. RY*( 9) O 8 0.00001 0.00001 0.00000
173. RY*( 1) C 9 0.00449 0.00448 -0.00001
174. RY*( 2) C 9 0.00293 0.00292 -0.00001
175. RY*( 3) C 9 0.00067 0.00066 -0.00000
176. RY*( 4) C 9 0.00014 0.00014 -0.00000
177. RY*( 5) C 9 0.00013 0.00013 0.00000
178. RY*( 6) C 9 0.00007 0.00007 0.00000
179. RY*( 7) C 9 0.00001 0.00001 0.00000
180. RY*( 8) C 9 0.00001 0.00001 0.00000
181. RY*( 9) C 9 0.00002 0.00002 0.00000
182. RY*( 1) H 10 0.00234 0.00234 0.00000
183. RY*( 2) H 10 0.00021 0.00021 0.00000
184. RY*( 3) H 10 0.00013 0.00013 0.00000
185. RY*( 4) H 10 0.00004 0.00004 0.00000
186. RY*( 1) H 11 0.00167 0.00166 -0.00001
187. RY*( 2) H 11 0.00022 0.00022 -0.00000
188. RY*( 3) H 11 0.00015 0.00015 0.00000
189. RY*( 4) H 11 0.00005 0.00005 -0.00000
190. RY*( 1) H 12 0.00155 0.00155 -0.00000
191. RY*( 2) H 12 0.00021 0.00021 0.00000
192. RY*( 3) H 12 0.00015 0.00015 0.00000
193. RY*( 4) H 12 0.00003 0.00003 -0.00000
194. RY*( 1) C 13 0.00422 0.00422 0.00000
195. RY*( 2) C 13 0.00295 0.00295 0.00000
196. RY*( 3) C 13 0.00063 0.00063 -0.00000
197. RY*( 4) C 13 0.00014 0.00014 -0.00000
198. RY*( 5) C 13 0.00012 0.00012 -0.00000
199. RY*( 6) C 13 0.00006 0.00006 -0.00000
200. RY*( 7) C 13 0.00001 0.00001 0.00000
201. RY*( 8) C 13 0.00002 0.00002 -0.00000
202. RY*( 9) C 13 0.00002 0.00002 0.00000
203. RY*( 1) H 14 0.00236 0.00236 -0.00000
204. RY*( 2) H 14 0.00021 0.00021 -0.00000
205. RY*( 3) H 14 0.00013 0.00013 0.00000
206. RY*( 4) H 14 0.00004 0.00004 -0.00000
207. RY*( 1) H 15 0.00156 0.00156 0.00000
208. RY*( 2) H 15 0.00023 0.00023 -0.00000
209. RY*( 3) H 15 0.00016 0.00016 -0.00000
210. RY*( 4) H 15 0.00004 0.00004 0.00000
211. RY*( 1) H 16 0.00160 0.00160 -0.00000
212. RY*( 2) H 16 0.00020 0.00020 0.00000
213. RY*( 3) H 16 0.00015 0.00015 0.00000
214. RY*( 4) H 16 0.00004 0.00004 -0.00000
215. RY*( 1) H 17 0.00795 0.00734 -0.00060
216. RY*( 2) H 17 0.00018 0.00018 -0.00000
217. RY*( 3) H 17 0.00011 0.00009 -0.00002
218. RY*( 4) H 17 0.00009 0.00006 -0.00002
219. RY*( 1) H 18 0.00443 0.00443 0.00000
220. RY*( 2) H 18 0.00020 0.00020 0.00000
221. RY*( 3) H 18 0.00012 0.00012 -0.00000
222. RY*( 4) H 18 0.00004 0.00004 -0.00000
223. RY*( 1) C 19 0.02053 0.02053 -0.00000
224. RY*( 2) C 19 0.01257 0.01257 -0.00000
225. RY*( 3) C 19 0.00641 0.00641 0.00000
226. RY*( 4) C 19 0.00361 0.00361 -0.00000
227. RY*( 5) C 19 0.00306 0.00306 0.00000
228. RY*( 6) C 19 0.00230 0.00230 -0.00000
229. RY*( 7) C 19 0.00105 0.00105 -0.00000
230. RY*( 8) C 19 0.00034 0.00034 0.00000
231. RY*( 9) C 19 0.00005 0.00005 -0.00000
232. RY*( 1) C 20 0.00341 0.00341 -0.00000
233. RY*( 2) C 20 0.00238 0.00238 0.00000
234. RY*( 3) C 20 0.00098 0.00098 0.00000
235. RY*( 4) C 20 0.00057 0.00057 -0.00000
236. RY*( 5) C 20 0.00034 0.00034 -0.00000
237. RY*( 6) C 20 0.00013 0.00013 -0.00000
238. RY*( 7) C 20 0.00009 0.00009 0.00000
239. RY*( 8) C 20 0.00004 0.00004 0.00000
240. RY*( 9) C 20 0.00003 0.00003 -0.00000
241. RY*( 1) C 21 0.00391 0.00391 0.00000
242. RY*( 2) C 21 0.00359 0.00359 0.00000
243. RY*( 3) C 21 0.00194 0.00194 -0.00000
244. RY*( 4) C 21 0.00108 0.00108 0.00000
245. RY*( 5) C 21 0.00096 0.00096 0.00000
246. RY*( 6) C 21 0.00027 0.00027 0.00000
247. RY*( 7) C 21 0.00026 0.00026 0.00000
248. RY*( 8) C 21 0.00003 0.00003 0.00000
249. RY*( 9) C 21 0.00003 0.00003 0.00000
250. RY*( 1) C 22 0.00536 0.00536 0.00000
251. RY*( 2) C 22 0.00252 0.00252 0.00000
252. RY*( 3) C 22 0.00119 0.00119 0.00000
253. RY*( 4) C 22 0.00069 0.00069 -0.00000
254. RY*( 5) C 22 0.00041 0.00041 0.00000
255. RY*( 6) C 22 0.00014 0.00014 0.00000
256. RY*( 7) C 22 0.00007 0.00007 -0.00000
257. RY*( 8) C 22 0.00003 0.00003 0.00000
258. RY*( 9) C 22 0.00001 0.00001 0.00000
259. RY*( 1) C 23 0.00435 0.00435 -0.00000
260. RY*( 2) C 23 0.00199 0.00199 -0.00000
261. RY*( 3) C 23 0.00121 0.00121 0.00000
262. RY*( 4) C 23 0.00085 0.00085 0.00000
263. RY*( 5) C 23 0.00031 0.00031 -0.00000
264. RY*( 6) C 23 0.00011 0.00011 0.00000
265. RY*( 7) C 23 0.00008 0.00008 -0.00000
266. RY*( 8) C 23 0.00002 0.00002 0.00000
267. RY*( 9) C 23 0.00001 0.00001 -0.00000
268. RY*( 1) C 24 0.00445 0.00445 -0.00000
269. RY*( 2) C 24 0.00185 0.00185 0.00000
270. RY*( 3) C 24 0.00115 0.00115 -0.00000
271. RY*( 4) C 24 0.00055 0.00055 0.00000
272. RY*( 5) C 24 0.00034 0.00034 0.00000
273. RY*( 6) C 24 0.00016 0.00016 -0.00000
274. RY*( 7) C 24 0.00005 0.00005 0.00000
275. RY*( 8) C 24 0.00002 0.00002 0.00000
276. RY*( 9) C 24 0.00002 0.00002 0.00000
277. RY*( 1) H 25 0.00300 0.00300 -0.00000
278. RY*( 2) H 25 0.00019 0.00019 0.00000
279. RY*( 3) H 25 0.00013 0.00013 0.00000
280. RY*( 4) H 25 0.00004 0.00004 -0.00000
281. RY*( 1) H 26 0.00226 0.00226 -0.00000
282. RY*( 2) H 26 0.00017 0.00017 0.00000
283. RY*( 3) H 26 0.00015 0.00015 0.00000
284. RY*( 4) H 26 0.00004 0.00004 0.00000
285. RY*( 1) H 27 0.00267 0.00267 -0.00000
286. RY*( 2) H 27 0.00022 0.00022 -0.00000
287. RY*( 3) H 27 0.00015 0.00015 0.00000
288. RY*( 4) H 27 0.00002 0.00002 0.00000
289. RY*( 1) H 28 0.00224 0.00224 -0.00000
290. RY*( 2) H 28 0.00019 0.00019 -0.00000
291. RY*( 3) H 28 0.00015 0.00015 0.00000
292. RY*( 4) H 28 0.00004 0.00004 0.00000
293. RY*( 1) H 29 0.00160 0.00160 0.00000
294. RY*( 2) H 29 0.00021 0.00021 0.00000
295. RY*( 3) H 29 0.00019 0.00019 0.00000
296. RY*( 4) H 29 0.00004 0.00004 0.00000
297. RY*( 1) H 30 0.00144 0.00144 -0.00000
298. RY*( 2) H 30 0.00020 0.00020 0.00000
299. RY*( 3) H 30 0.00010 0.00010 -0.00000
300. RY*( 4) H 30 0.00003 0.00003 -0.00000
301. RY*( 1) H 31 0.00363 0.00363 0.00000
302. RY*( 2) H 31 0.00020 0.00020 0.00000
303. RY*( 3) H 31 0.00013 0.00013 0.00000
304. RY*( 4) H 31 0.00005 0.00005 0.00000
305. RY*( 1) H 32 0.00244 0.00244 -0.00000
306. RY*( 2) H 32 0.00020 0.00020 -0.00000
307. RY*( 3) H 32 0.00012 0.00012 -0.00000
308. RY*( 4) H 32 0.00004 0.00004 0.00000
309. RY*( 1) H 33 0.00181 0.00181 0.00000
310. RY*( 2) H 33 0.00019 0.00019 0.00000
311. RY*( 3) H 33 0.00014 0.00014 -0.00000
312. RY*( 4) H 33 0.00004 0.00004 0.00000
313. RY*( 1) H 34 0.00364 0.00364 0.00000
314. RY*( 2) H 34 0.00019 0.00019 0.00000
315. RY*( 3) H 34 0.00012 0.00012 0.00000
316. RY*( 4) H 34 0.00005 0.00005 -0.00000
317. RY*( 1) O 35 0.00226 0.00226 -0.00000
318. RY*( 2) O 35 0.00200 0.00200 0.00000
319. RY*( 3) O 35 0.00131 0.00131 0.00000
320. RY*( 4) O 35 0.00035 0.00035 0.00000
321. RY*( 5) O 35 0.00016 0.00016 -0.00000
322. RY*( 6) O 35 0.00009 0.00009 0.00000
323. RY*( 7) O 35 0.00003 0.00003 0.00000
324. RY*( 8) O 35 0.00001 0.00001 0.00000
325. RY*( 9) O 35 0.00001 0.00001 0.00000
326. RY*( 1) O 36 0.00216 0.00216 0.00000
327. RY*( 2) O 36 0.00068 0.00068 0.00000
328. RY*( 3) O 36 0.00035 0.00035 0.00000
329. RY*( 4) O 36 0.00024 0.00024 0.00000
330. RY*( 5) O 36 0.00004 0.00004 0.00000
331. RY*( 6) O 36 0.00000 0.00000 -0.00000
332. RY*( 7) O 36 0.00000 0.00000 0.00000
333. RY*( 8) O 36 0.00001 0.00001 0.00000
334. RY*( 9) O 36 0.00001 0.00001 0.00000
335. RY*( 1) C 37 0.01990 0.01983 -0.00006
336. RY*( 2) C 37 0.01275 0.01266 -0.00009
337. RY*( 3) C 37 0.00648 0.00648 0.00000
338. RY*( 4) C 37 0.00358 0.00352 -0.00006
339. RY*( 5) C 37 0.00300 0.00300 0.00000
340. RY*( 6) C 37 0.00214 0.00217 0.00003
341. RY*( 7) C 37 0.00107 0.00107 -0.00000
342. RY*( 8) C 37 0.00025 0.00025 0.00000
343. RY*( 9) C 37 0.00005 0.00005 0.00000
344. RY*( 1) C 38 0.00314 0.00314 0.00000
345. RY*( 2) C 38 0.00244 0.00244 -0.00000
346. RY*( 3) C 38 0.00097 0.00097 0.00000
347. RY*( 4) C 38 0.00052 0.00052 0.00000
348. RY*( 5) C 38 0.00030 0.00030 -0.00000
349. RY*( 6) C 38 0.00011 0.00011 -0.00000
350. RY*( 7) C 38 0.00007 0.00007 0.00000
351. RY*( 8) C 38 0.00004 0.00004 -0.00000
352. RY*( 9) C 38 0.00002 0.00002 -0.00000
353. RY*( 1) C 39 0.00393 0.00392 -0.00000
354. RY*( 2) C 39 0.00353 0.00352 -0.00001
355. RY*( 3) C 39 0.00194 0.00193 -0.00001
356. RY*( 4) C 39 0.00104 0.00104 0.00000
357. RY*( 5) C 39 0.00096 0.00096 0.00000
358. RY*( 6) C 39 0.00030 0.00030 -0.00000
359. RY*( 7) C 39 0.00027 0.00027 0.00000
360. RY*( 8) C 39 0.00003 0.00003 0.00000
361. RY*( 9) C 39 0.00003 0.00003 -0.00000
362. RY*( 1) C 40 0.00494 0.00494 0.00000
363. RY*( 2) C 40 0.00241 0.00241 -0.00000
364. RY*( 3) C 40 0.00106 0.00106 0.00000
365. RY*( 4) C 40 0.00063 0.00063 -0.00000
366. RY*( 5) C 40 0.00042 0.00042 -0.00000
367. RY*( 6) C 40 0.00014 0.00014 0.00000
368. RY*( 7) C 40 0.00002 0.00002 -0.00000
369. RY*( 8) C 40 0.00003 0.00003 0.00000
370. RY*( 9) C 40 0.00001 0.00001 -0.00000
371. RY*( 1) C 41 0.00457 0.00457 -0.00000
372. RY*( 2) C 41 0.00211 0.00212 0.00000
373. RY*( 3) C 41 0.00127 0.00127 -0.00000
374. RY*( 4) C 41 0.00084 0.00084 0.00000
375. RY*( 5) C 41 0.00031 0.00031 -0.00000
376. RY*( 6) C 41 0.00011 0.00011 -0.00000
377. RY*( 7) C 41 0.00009 0.00009 0.00000
378. RY*( 8) C 41 0.00004 0.00004 -0.00000
379. RY*( 9) C 41 0.00001 0.00001 -0.00000
380. RY*( 1) C 42 0.00439 0.00439 -0.00000
381. RY*( 2) C 42 0.00208 0.00208 0.00000
382. RY*( 3) C 42 0.00129 0.00129 0.00000
383. RY*( 4) C 42 0.00056 0.00056 0.00000
384. RY*( 5) C 42 0.00031 0.00031 -0.00000
385. RY*( 6) C 42 0.00016 0.00016 0.00000
386. RY*( 7) C 42 0.00007 0.00007 0.00000
387. RY*( 8) C 42 0.00004 0.00004 -0.00000
388. RY*( 9) C 42 0.00002 0.00002 0.00000
389. RY*( 1) H 43 0.00230 0.00231 0.00001
390. RY*( 2) H 43 0.00019 0.00019 0.00000
391. RY*( 3) H 43 0.00011 0.00011 -0.00000
392. RY*( 4) H 43 0.00004 0.00004 -0.00000
393. RY*( 1) H 44 0.00235 0.00235 0.00000
394. RY*( 2) H 44 0.00018 0.00018 -0.00000
395. RY*( 3) H 44 0.00014 0.00014 -0.00000
396. RY*( 4) H 44 0.00004 0.00004 -0.00000
397. RY*( 1) H 45 0.00275 0.00276 0.00001
398. RY*( 2) H 45 0.00022 0.00022 0.00000
399. RY*( 3) H 45 0.00014 0.00014 0.00000
400. RY*( 4) H 45 0.00002 0.00002 -0.00000
401. RY*( 1) H 46 0.00221 0.00221 0.00000
402. RY*( 2) H 46 0.00018 0.00018 -0.00000
403. RY*( 3) H 46 0.00015 0.00015 0.00000
404. RY*( 4) H 46 0.00004 0.00004 0.00000
405. RY*( 1) H 47 0.00160 0.00160 -0.00000
406. RY*( 2) H 47 0.00019 0.00019 0.00000
407. RY*( 3) H 47 0.00020 0.00020 0.00000
408. RY*( 4) H 47 0.00004 0.00004 0.00000
409. RY*( 1) H 48 0.00145 0.00145 0.00000
410. RY*( 2) H 48 0.00020 0.00020 0.00000
411. RY*( 3) H 48 0.00010 0.00010 -0.00000
412. RY*( 4) H 48 0.00003 0.00003 0.00000
413. RY*( 1) H 49 0.00191 0.00191 0.00000
414. RY*( 2) H 49 0.00020 0.00020 0.00000
415. RY*( 3) H 49 0.00013 0.00013 0.00000
416. RY*( 4) H 49 0.00004 0.00004 0.00000
417. RY*( 1) H 50 0.00401 0.00401 0.00000
418. RY*( 2) H 50 0.00018 0.00018 0.00000
419. RY*( 3) H 50 0.00012 0.00012 -0.00000
420. RY*( 4) H 50 0.00004 0.00004 0.00000
421. RY*( 1) H 51 0.00181 0.00181 -0.00000
422. RY*( 2) H 51 0.00019 0.00019 0.00000
423. RY*( 3) H 51 0.00014 0.00014 0.00000
424. RY*( 4) H 51 0.00004 0.00004 -0.00000
425. RY*( 1) H 52 0.00455 0.00455 0.00000
426. RY*( 2) H 52 0.00018 0.00018 0.00000
427. RY*( 3) H 52 0.00013 0.00013 -0.00000
428. RY*( 4) H 52 0.00007 0.00007 -0.00000
429. RY*( 1) O 53 0.00218 0.00218 -0.00000
430. RY*( 2) O 53 0.00196 0.00194 -0.00002
431. RY*( 3) O 53 0.00136 0.00136 -0.00000
432. RY*( 4) O 53 0.00034 0.00034 -0.00000
433. RY*( 5) O 53 0.00016 0.00016 -0.00000
434. RY*( 6) O 53 0.00010 0.00009 -0.00001
435. RY*( 7) O 53 0.00003 0.00003 -0.00000
436. RY*( 8) O 53 0.00001 0.00001 -0.00000
437. RY*( 9) O 53 0.00001 0.00001 -0.00000
438. RY*( 1) O 54 0.00225 0.00224 -0.00000
439. RY*( 2) O 54 0.00067 0.00067 0.00000
440. RY*( 3) O 54 0.00035 0.00035 0.00000
441. RY*( 4) O 54 0.00033 0.00032 -0.00000
442. RY*( 5) O 54 0.00005 0.00005 -0.00000
443. RY*( 6) O 54 0.00001 0.00001 -0.00000
444. RY*( 7) O 54 0.00000 0.00000 -0.00000
445. RY*( 8) O 54 0.00001 0.00001 -0.00000
446. RY*( 9) O 54 0.00001 0.00001 0.00000
447. BD*( 1) C 1 C 4 0.08353 0.08352 -0.00001
448. BD*( 1) C 1 O 7 0.09982 0.09982 0.00000
449. BD*( 1) C 1 O 8 0.01849 0.01848 -0.00001
450. BD*( 2) C 1 O 8 0.19489 0.19485 -0.00004
451. BD*( 1) C 2 C 3 0.08057 0.08057 -0.00000
452. BD*( 1) C 2 O 7 0.04274 0.04274 -0.00000
453. BD*( 1) C 2 C 13 0.01107 0.01107 0.00000
454. BD*( 1) C 2 H 18 0.02906 0.02906 -0.00000
455. BD*( 1) C 3 O 5 0.09701 0.09701 0.00000
456. BD*( 1) C 3 O 6 0.01852 0.01852 -0.00000
457. BD*( 2) C 3 O 6 0.20637 0.20630 -0.00007
458. BD*( 1) C 4 O 5 0.04489 0.04487 -0.00001
459. BD*( 1) C 4 C 9 0.01094 0.01095 0.00000
460. BD*( 1) C 4 H 17 0.03010 0.02691 -0.00319
461. BD*( 1) C 9 H 10 0.00752 0.00753 0.00001
462. BD*( 1) C 9 H 11 0.00441 0.00440 -0.00001
463. BD*( 1) C 9 H 12 0.00633 0.00632 -0.00001
464. BD*( 1) C 13 H 14 0.00752 0.00752 -0.00000
465. BD*( 1) C 13 H 15 0.00428 0.00428 -0.00000
466. BD*( 1) C 13 H 16 0.00585 0.00585 0.00000
467. BD*( 1) C 19 C 20 0.06049 0.06049 0.00000
468. BD*( 1) C 19 O 35 0.10582 0.10582 -0.00000
469. BD*( 1) C 19 O 36 0.02019 0.02018 -0.00001
470. BD*( 2) C 19 O 36 0.20200 0.20200 -0.00000
471. BD*( 1) C 20 C 22 0.01631 0.01631 -0.00000
472. BD*( 1) C 20 H 25 0.01081 0.01081 -0.00000
473. BD*( 1) C 20 H 29 0.01249 0.01249 -0.00000
474. BD*( 1) C 21 C 23 0.02286 0.02285 -0.00000
475. BD*( 1) C 21 H 27 0.02141 0.02141 0.00000
476. BD*( 1) C 21 H 30 0.01245 0.01245 -0.00000
477. BD*( 1) C 21 O 35 0.03100 0.03100 0.00000
478. BD*( 1) C 22 C 24 0.01498 0.01498 0.00000
479. BD*( 1) C 22 H 26 0.01384 0.01384 -0.00000
480. BD*( 1) C 22 H 31 0.01262 0.01262 -0.00000
481. BD*( 1) C 23 C 24 0.01699 0.01699 0.00000
482. BD*( 1) C 23 H 28 0.01324 0.01324 -0.00000
483. BD*( 1) C 23 H 32 0.01316 0.01316 -0.00000
484. BD*( 1) C 24 H 33 0.01099 0.01099 -0.00000
485. BD*( 1) C 24 H 34 0.01658 0.01658 -0.00000
486. BD*( 1) C 37 C 38 0.06248 0.06254 0.00006
487. BD*( 1) C 37 O 53 0.10389 0.10389 -0.00000
488. BD*( 1) C 37 O 54 0.02161 0.02146 -0.00016
489. BD*( 2) C 37 O 54 0.19967 0.19974 0.00007
490. BD*( 1) C 38 C 40 0.01643 0.01643 -0.00000
491. BD*( 1) C 38 H 43 0.00918 0.00918 0.00000
492. BD*( 1) C 38 H 47 0.01173 0.01174 0.00000
493. BD*( 1) C 39 C 41 0.02218 0.02219 0.00000
494. BD*( 1) C 39 H 45 0.02154 0.02159 0.00005
495. BD*( 1) C 39 H 48 0.01246 0.01252 0.00005
496. BD*( 1) C 39 O 53 0.03161 0.03158 -0.00003
497. BD*( 1) C 40 C 42 0.01524 0.01525 0.00001
498. BD*( 1) C 40 H 44 0.01383 0.01384 0.00000
499. BD*( 1) C 40 H 49 0.01065 0.01065 0.00000
500. BD*( 1) C 41 C 42 0.01671 0.01671 0.00000
501. BD*( 1) C 41 H 46 0.01329 0.01329 0.00000
502. BD*( 1) C 41 H 50 0.01419 0.01419 -0.00000
503. BD*( 1) C 42 H 51 0.01088 0.01088 -0.00000
504. BD*( 1) C 42 H 52 0.01917 0.01917 0.00000
NEXT STEP: Evaluate the energy of the new density matrix
that has been constructed from the deleted NBO
Fock matrix by doing one SCF cycle.
Leave Link 607 at Wed Nov 27 21:52:33 2024, MaxMem= 104857600 cpu: 21.8 elap: 1.4
(Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
NGot= 104857600 LenX= 104280428 LenY= 103998998
Requested convergence on RMS density matrix=1.00D-08 within 1 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 1 cycles.
Cycle 1 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
E= -1304.30823854922
Gap= 0.413 Goal= None Shift= 0.000
RMSDP=1.02D-04 MaxDP=1.12D-02 OVMax= 4.48D-03
>>>>>>>>>> Convergence criterion not met.
SCF Done: E(RwB97XD) = -1304.30823855 A.U. after 2 cycles
NFock= 1 Conv=0.10D-03 -V/T= 2.0065
KE= 1.295892336700D+03 PE=-8.347972981664D+03 EE= 3.098017531015D+03
Leave Link 502 at Wed Nov 27 21:52:57 2024, MaxMem= 104857600 cpu: 382.1 elap: 23.9
(Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe)
------------------------------------------------------------------------------
Energy of deletion : -1304.308238549
Total SCF energy : -1304.310326188
-------------------
Energy change : 0.002088 a.u., 1.310 kcal/mol
------------------------------------------------------------------------------
Leave Link 607 at Wed Nov 27 21:52:57 2024, MaxMem= 104857600 cpu: 0.6 elap: 0.1
(Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe)
Zero delocalization from NBOs localized on atoms:
54
to NBOs localized on atoms:
2 18
(NBOs in common to the two groups of atoms left out)
Zero delocalization from NBOs localized on atoms:
2 18
to NBOs localized on atoms:
54
(NBOs in common to the two groups of atoms left out)
Deletion of the NBO Fock matrix elements between orbitals:
84 99 100
and orbitals:
110 111 112 113 114 115 116 117 118 219 220 221 222 454
Deletion of the NBO Fock matrix elements between orbitals:
8 60
and orbitals:
438 439 440 441 442 443 444 445 446
Occupations of bond orbitals:
Orbital No deletions This deletion Change
------------------------------------------------------------------------------
1. BD ( 1) C 1 C 4 1.98379 1.98379 -0.00000
2. BD ( 1) C 1 O 7 1.99190 1.99190 0.00000
3. BD ( 1) C 1 O 8 1.99462 1.99462 -0.00000
4. BD ( 2) C 1 O 8 1.98933 1.98933 0.00000
5. BD ( 1) C 2 C 3 1.98332 1.98333 0.00001
6. BD ( 1) C 2 O 7 1.98031 1.98031 0.00000
7. BD ( 1) C 2 C 13 1.97999 1.98000 0.00001
8. BD ( 1) C 2 H 18 1.96037 1.96054 0.00017
9. BD ( 1) C 3 O 5 1.99219 1.99219 -0.00000
10. BD ( 1) C 3 O 6 1.99435 1.99435 0.00000
11. BD ( 2) C 3 O 6 1.98892 1.98889 -0.00003
12. BD ( 1) C 4 O 5 1.98083 1.98083 -0.00001
13. BD ( 1) C 4 C 9 1.98028 1.98028 -0.00000
14. BD ( 1) C 4 H 17 1.96255 1.96252 -0.00003
15. BD ( 1) C 9 H 10 1.98758 1.98758 -0.00000
16. BD ( 1) C 9 H 11 1.97872 1.97872 -0.00000
17. BD ( 1) C 9 H 12 1.98554 1.98554 0.00000
18. BD ( 1) C 13 H 14 1.98767 1.98759 -0.00008
19. BD ( 1) C 13 H 15 1.97978 1.97976 -0.00001
20. BD ( 1) C 13 H 16 1.98480 1.98480 0.00000
21. BD ( 1) C 19 C 20 1.98608 1.98608 -0.00000
22. BD ( 1) C 19 O 35 1.99280 1.99280 0.00000
23. BD ( 1) C 19 O 36 1.99445 1.99445 -0.00000
24. BD ( 2) C 19 O 36 1.98934 1.98934 -0.00000
25. BD ( 1) C 20 C 22 1.97311 1.97311 -0.00000
26. BD ( 1) C 20 H 25 1.97408 1.97408 -0.00000
27. BD ( 1) C 20 H 29 1.96436 1.96436 -0.00000
28. BD ( 1) C 21 C 23 1.98756 1.98756 -0.00000
29. BD ( 1) C 21 H 27 1.98595 1.98595 -0.00000
30. BD ( 1) C 21 H 30 1.98264 1.98264 -0.00000
31. BD ( 1) C 21 O 35 1.98868 1.98868 -0.00000
32. BD ( 1) C 22 C 24 1.98482 1.98482 -0.00000
33. BD ( 1) C 22 H 26 1.98107 1.98107 -0.00000
34. BD ( 1) C 22 H 31 1.97693 1.97693 -0.00000
35. BD ( 1) C 23 C 24 1.98249 1.98249 -0.00000
36. BD ( 1) C 23 H 28 1.97265 1.97265 -0.00000
37. BD ( 1) C 23 H 32 1.97947 1.97947 -0.00000
38. BD ( 1) C 24 H 33 1.97623 1.97623 -0.00000
39. BD ( 1) C 24 H 34 1.97641 1.97641 -0.00000
40. BD ( 1) C 37 C 38 1.98545 1.98554 0.00008
41. BD ( 1) C 37 O 53 1.99273 1.99274 0.00000
42. BD ( 1) C 37 O 54 1.99425 1.99426 0.00000
43. BD ( 2) C 37 O 54 1.98957 1.98961 0.00004
44. BD ( 1) C 38 C 40 1.97453 1.97456 0.00003
45. BD ( 1) C 38 H 43 1.97558 1.97559 0.00001
46. BD ( 1) C 38 H 47 1.96630 1.96629 -0.00001
47. BD ( 1) C 39 C 41 1.98749 1.98749 -0.00000
48. BD ( 1) C 39 H 45 1.98599 1.98599 0.00000
49. BD ( 1) C 39 H 48 1.98248 1.98248 0.00000
50. BD ( 1) C 39 O 53 1.98853 1.98854 0.00001
51. BD ( 1) C 40 C 42 1.98516 1.98516 0.00000
52. BD ( 1) C 40 H 44 1.98198 1.98199 0.00001
53. BD ( 1) C 40 H 49 1.97879 1.97879 0.00000
54. BD ( 1) C 41 C 42 1.98191 1.98191 0.00000
55. BD ( 1) C 41 H 46 1.97267 1.97267 -0.00000
56. BD ( 1) C 41 H 50 1.97826 1.97826 0.00000
57. BD ( 1) C 42 H 51 1.97616 1.97616 -0.00000
58. BD ( 1) C 42 H 52 1.97538 1.97538 -0.00000
59. CR ( 1) C 1 1.99925 1.99925 -0.00000
60. CR ( 1) C 2 1.99896 1.99896 0.00000
61. CR ( 1) C 3 1.99924 1.99924 0.00000
62. CR ( 1) C 4 1.99896 1.99896 0.00000
63. CR ( 1) O 5 1.99972 1.99972 -0.00000
64. CR ( 1) O 6 1.99976 1.99976 0.00000
65. CR ( 1) O 7 1.99972 1.99972 0.00000
66. CR ( 1) O 8 1.99977 1.99977 -0.00000
67. CR ( 1) C 9 1.99934 1.99934 -0.00000
68. CR ( 1) C 13 1.99935 1.99935 -0.00000
69. CR ( 1) C 19 1.99926 1.99926 -0.00000
70. CR ( 1) C 20 1.99918 1.99918 -0.00000
71. CR ( 1) C 21 1.99916 1.99916 -0.00000
72. CR ( 1) C 22 1.99928 1.99928 -0.00000
73. CR ( 1) C 23 1.99926 1.99926 -0.00000
74. CR ( 1) C 24 1.99926 1.99926 -0.00000
75. CR ( 1) O 35 1.99972 1.99972 -0.00000
76. CR ( 1) O 36 1.99974 1.99974 -0.00000
77. CR ( 1) C 37 1.99927 1.99927 0.00000
78. CR ( 1) C 38 1.99919 1.99919 0.00000
79. CR ( 1) C 39 1.99916 1.99916 0.00000
80. CR ( 1) C 40 1.99929 1.99929 0.00000
81. CR ( 1) C 41 1.99925 1.99925 -0.00000
82. CR ( 1) C 42 1.99926 1.99926 0.00000
83. CR ( 1) O 53 1.99972 1.99972 0.00000
84. CR ( 1) O 54 1.99975 1.99976 0.00001
85. LP ( 1) O 5 1.95707 1.95706 -0.00001
86. LP ( 2) O 5 1.79954 1.79945 -0.00009
87. LP ( 1) O 6 1.97198 1.97198 0.00000
88. LP ( 2) O 6 1.84835 1.84834 -0.00002
89. LP ( 1) O 7 1.95798 1.95797 -0.00002
90. LP ( 2) O 7 1.80325 1.80338 0.00013
91. LP ( 1) O 8 1.97567 1.97567 -0.00000
92. LP ( 2) O 8 1.84281 1.84281 -0.00000
93. LP ( 1) O 35 1.95758 1.95758 -0.00000
94. LP ( 2) O 35 1.80589 1.80589 -0.00000
95. LP ( 1) O 36 1.96810 1.96809 -0.00001
96. LP ( 2) O 36 1.85195 1.85195 0.00000
97. LP ( 1) O 53 1.95537 1.95538 0.00001
98. LP ( 2) O 53 1.80492 1.80492 0.00000
99. LP ( 1) O 54 1.96830 1.97239 0.00409
100. LP ( 2) O 54 1.85233 1.85300 0.00067
101. RY*( 1) C 1 0.02048 0.02048 0.00000
102. RY*( 2) C 1 0.01212 0.01212 0.00000
103. RY*( 3) C 1 0.00674 0.00674 0.00000
104. RY*( 4) C 1 0.00404 0.00402 -0.00002
105. RY*( 5) C 1 0.00334 0.00333 -0.00000
106. RY*( 6) C 1 0.00272 0.00269 -0.00002
107. RY*( 7) C 1 0.00096 0.00094 -0.00002
108. RY*( 8) C 1 0.00034 0.00034 -0.00000
109. RY*( 9) C 1 0.00005 0.00005 -0.00000
110. RY*( 1) C 2 0.00409 0.00399 -0.00010
111. RY*( 2) C 2 0.00289 0.00284 -0.00004
112. RY*( 3) C 2 0.00192 0.00192 -0.00000
113. RY*( 4) C 2 0.00166 0.00164 -0.00001
114. RY*( 5) C 2 0.00130 0.00128 -0.00001
115. RY*( 6) C 2 0.00081 0.00081 -0.00000
116. RY*( 7) C 2 0.00056 0.00056 -0.00000
117. RY*( 8) C 2 0.00018 0.00018 0.00000
118. RY*( 9) C 2 0.00017 0.00017 -0.00001
119. RY*( 1) C 3 0.02120 0.02119 -0.00001
120. RY*( 2) C 3 0.01251 0.01251 0.00000
121. RY*( 3) C 3 0.00684 0.00684 -0.00000
122. RY*( 4) C 3 0.00437 0.00438 0.00001
123. RY*( 5) C 3 0.00359 0.00358 -0.00000
124. RY*( 6) C 3 0.00281 0.00281 -0.00000
125. RY*( 7) C 3 0.00114 0.00114 0.00000
126. RY*( 8) C 3 0.00048 0.00048 -0.00000
127. RY*( 9) C 3 0.00006 0.00006 -0.00000
128. RY*( 1) C 4 0.00423 0.00424 0.00001
129. RY*( 2) C 4 0.00316 0.00313 -0.00004
130. RY*( 3) C 4 0.00188 0.00188 -0.00000
131. RY*( 4) C 4 0.00164 0.00164 -0.00000
132. RY*( 5) C 4 0.00122 0.00122 -0.00000
133. RY*( 6) C 4 0.00079 0.00079 0.00000
134. RY*( 7) C 4 0.00056 0.00056 -0.00000
135. RY*( 8) C 4 0.00023 0.00023 -0.00000
136. RY*( 9) C 4 0.00017 0.00017 -0.00000
137. RY*( 1) O 5 0.00270 0.00270 -0.00000
138. RY*( 2) O 5 0.00250 0.00250 -0.00000
139. RY*( 3) O 5 0.00116 0.00116 -0.00000
140. RY*( 4) O 5 0.00069 0.00069 -0.00000
141. RY*( 5) O 5 0.00015 0.00015 0.00000
142. RY*( 6) O 5 0.00006 0.00006 0.00000
143. RY*( 7) O 5 0.00004 0.00004 -0.00000
144. RY*( 8) O 5 0.00001 0.00001 0.00000
145. RY*( 9) O 5 0.00002 0.00002 0.00000
146. RY*( 1) O 6 0.00194 0.00194 -0.00000
147. RY*( 2) O 6 0.00070 0.00070 -0.00000
148. RY*( 3) O 6 0.00046 0.00046 -0.00000
149. RY*( 4) O 6 0.00017 0.00017 -0.00000
150. RY*( 5) O 6 0.00004 0.00004 -0.00000
151. RY*( 6) O 6 0.00000 0.00000 0.00000
152. RY*( 7) O 6 0.00001 0.00001 -0.00000
153. RY*( 8) O 6 0.00001 0.00001 -0.00000
154. RY*( 9) O 6 0.00001 0.00001 0.00000
155. RY*( 1) O 7 0.00275 0.00275 -0.00001
156. RY*( 2) O 7 0.00256 0.00254 -0.00002
157. RY*( 3) O 7 0.00118 0.00120 0.00001
158. RY*( 4) O 7 0.00068 0.00068 0.00000
159. RY*( 5) O 7 0.00015 0.00015 -0.00000
160. RY*( 6) O 7 0.00004 0.00004 -0.00000
161. RY*( 7) O 7 0.00005 0.00005 0.00000
162. RY*( 8) O 7 0.00001 0.00001 0.00000
163. RY*( 9) O 7 0.00002 0.00002 -0.00000
164. RY*( 1) O 8 0.00195 0.00195 0.00000
165. RY*( 2) O 8 0.00063 0.00063 -0.00000
166. RY*( 3) O 8 0.00043 0.00043 0.00000
167. RY*( 4) O 8 0.00014 0.00014 -0.00000
168. RY*( 5) O 8 0.00004 0.00004 -0.00000
169. RY*( 6) O 8 0.00001 0.00001 0.00000
170. RY*( 7) O 8 0.00000 0.00000 -0.00000
171. RY*( 8) O 8 0.00000 0.00000 0.00000
172. RY*( 9) O 8 0.00001 0.00001 -0.00000
173. RY*( 1) C 9 0.00449 0.00449 0.00000
174. RY*( 2) C 9 0.00293 0.00293 -0.00000
175. RY*( 3) C 9 0.00067 0.00067 -0.00000
176. RY*( 4) C 9 0.00014 0.00014 0.00000
177. RY*( 5) C 9 0.00013 0.00013 0.00000
178. RY*( 6) C 9 0.00007 0.00007 -0.00000
179. RY*( 7) C 9 0.00001 0.00001 0.00000
180. RY*( 8) C 9 0.00001 0.00001 0.00000
181. RY*( 9) C 9 0.00002 0.00002 0.00000
182. RY*( 1) H 10 0.00234 0.00234 0.00000
183. RY*( 2) H 10 0.00021 0.00021 -0.00000
184. RY*( 3) H 10 0.00013 0.00013 -0.00000
185. RY*( 4) H 10 0.00004 0.00004 0.00000
186. RY*( 1) H 11 0.00167 0.00166 -0.00000
187. RY*( 2) H 11 0.00022 0.00022 0.00000
188. RY*( 3) H 11 0.00015 0.00015 -0.00000
189. RY*( 4) H 11 0.00005 0.00005 0.00000
190. RY*( 1) H 12 0.00155 0.00155 -0.00000
191. RY*( 2) H 12 0.00021 0.00021 -0.00000
192. RY*( 3) H 12 0.00015 0.00015 -0.00000
193. RY*( 4) H 12 0.00003 0.00003 -0.00000
194. RY*( 1) C 13 0.00422 0.00423 0.00001
195. RY*( 2) C 13 0.00295 0.00295 -0.00000
196. RY*( 3) C 13 0.00063 0.00063 -0.00000
197. RY*( 4) C 13 0.00014 0.00014 -0.00000
198. RY*( 5) C 13 0.00012 0.00012 -0.00000
199. RY*( 6) C 13 0.00006 0.00006 0.00000
200. RY*( 7) C 13 0.00001 0.00001 0.00000
201. RY*( 8) C 13 0.00002 0.00001 -0.00000
202. RY*( 9) C 13 0.00002 0.00002 0.00000
203. RY*( 1) H 14 0.00236 0.00234 -0.00001
204. RY*( 2) H 14 0.00021 0.00021 -0.00000
205. RY*( 3) H 14 0.00013 0.00013 -0.00000
206. RY*( 4) H 14 0.00004 0.00004 -0.00000
207. RY*( 1) H 15 0.00156 0.00156 0.00000
208. RY*( 2) H 15 0.00023 0.00023 -0.00000
209. RY*( 3) H 15 0.00016 0.00016 -0.00000
210. RY*( 4) H 15 0.00004 0.00004 0.00000
211. RY*( 1) H 16 0.00160 0.00159 -0.00001
212. RY*( 2) H 16 0.00020 0.00020 0.00000
213. RY*( 3) H 16 0.00015 0.00015 0.00000
214. RY*( 4) H 16 0.00004 0.00004 -0.00000
215. RY*( 1) H 17 0.00795 0.00785 -0.00010
216. RY*( 2) H 17 0.00018 0.00018 0.00000
217. RY*( 3) H 17 0.00011 0.00011 0.00000
218. RY*( 4) H 17 0.00009 0.00009 0.00000
219. RY*( 1) H 18 0.00443 0.00373 -0.00069
220. RY*( 2) H 18 0.00020 0.00017 -0.00003
221. RY*( 3) H 18 0.00012 0.00010 -0.00002
222. RY*( 4) H 18 0.00004 0.00004 -0.00000
223. RY*( 1) C 19 0.02053 0.02053 0.00000
224. RY*( 2) C 19 0.01257 0.01257 -0.00000
225. RY*( 3) C 19 0.00641 0.00641 -0.00000
226. RY*( 4) C 19 0.00361 0.00361 0.00000
227. RY*( 5) C 19 0.00306 0.00306 -0.00000
228. RY*( 6) C 19 0.00230 0.00230 0.00000
229. RY*( 7) C 19 0.00105 0.00105 -0.00000
230. RY*( 8) C 19 0.00034 0.00034 0.00000
231. RY*( 9) C 19 0.00005 0.00005 -0.00000
232. RY*( 1) C 20 0.00341 0.00341 -0.00000
233. RY*( 2) C 20 0.00238 0.00238 0.00000
234. RY*( 3) C 20 0.00098 0.00098 -0.00000
235. RY*( 4) C 20 0.00057 0.00057 0.00000
236. RY*( 5) C 20 0.00034 0.00034 0.00000
237. RY*( 6) C 20 0.00013 0.00013 -0.00000
238. RY*( 7) C 20 0.00009 0.00009 -0.00000
239. RY*( 8) C 20 0.00004 0.00004 -0.00000
240. RY*( 9) C 20 0.00003 0.00003 0.00000
241. RY*( 1) C 21 0.00391 0.00391 0.00000
242. RY*( 2) C 21 0.00359 0.00359 0.00000
243. RY*( 3) C 21 0.00194 0.00194 -0.00000
244. RY*( 4) C 21 0.00108 0.00108 -0.00000
245. RY*( 5) C 21 0.00096 0.00096 0.00000
246. RY*( 6) C 21 0.00027 0.00027 0.00000
247. RY*( 7) C 21 0.00026 0.00026 0.00000
248. RY*( 8) C 21 0.00003 0.00003 -0.00000
249. RY*( 9) C 21 0.00003 0.00003 -0.00000
250. RY*( 1) C 22 0.00536 0.00536 -0.00000
251. RY*( 2) C 22 0.00252 0.00252 -0.00000
252. RY*( 3) C 22 0.00119 0.00119 -0.00000
253. RY*( 4) C 22 0.00069 0.00069 -0.00000
254. RY*( 5) C 22 0.00041 0.00041 -0.00000
255. RY*( 6) C 22 0.00014 0.00014 0.00000
256. RY*( 7) C 22 0.00007 0.00007 0.00000
257. RY*( 8) C 22 0.00003 0.00003 0.00000
258. RY*( 9) C 22 0.00001 0.00001 -0.00000
259. RY*( 1) C 23 0.00435 0.00435 0.00000
260. RY*( 2) C 23 0.00199 0.00199 0.00000
261. RY*( 3) C 23 0.00121 0.00121 0.00000
262. RY*( 4) C 23 0.00085 0.00085 -0.00000
263. RY*( 5) C 23 0.00031 0.00031 -0.00000
264. RY*( 6) C 23 0.00011 0.00011 -0.00000
265. RY*( 7) C 23 0.00008 0.00008 -0.00000
266. RY*( 8) C 23 0.00002 0.00002 -0.00000
267. RY*( 9) C 23 0.00001 0.00001 -0.00000
268. RY*( 1) C 24 0.00445 0.00445 -0.00000
269. RY*( 2) C 24 0.00185 0.00185 0.00000
270. RY*( 3) C 24 0.00115 0.00115 -0.00000
271. RY*( 4) C 24 0.00055 0.00055 -0.00000
272. RY*( 5) C 24 0.00034 0.00034 -0.00000
273. RY*( 6) C 24 0.00016 0.00016 0.00000
274. RY*( 7) C 24 0.00005 0.00005 0.00000
275. RY*( 8) C 24 0.00002 0.00002 0.00000
276. RY*( 9) C 24 0.00002 0.00002 -0.00000
277. RY*( 1) H 25 0.00300 0.00300 0.00000
278. RY*( 2) H 25 0.00019 0.00019 -0.00000
279. RY*( 3) H 25 0.00013 0.00013 -0.00000
280. RY*( 4) H 25 0.00004 0.00004 -0.00000
281. RY*( 1) H 26 0.00226 0.00226 -0.00000
282. RY*( 2) H 26 0.00017 0.00017 -0.00000
283. RY*( 3) H 26 0.00015 0.00015 -0.00000
284. RY*( 4) H 26 0.00004 0.00004 0.00000
285. RY*( 1) H 27 0.00267 0.00267 -0.00000
286. RY*( 2) H 27 0.00022 0.00022 0.00000
287. RY*( 3) H 27 0.00015 0.00015 0.00000
288. RY*( 4) H 27 0.00002 0.00002 0.00000
289. RY*( 1) H 28 0.00224 0.00224 -0.00000
290. RY*( 2) H 28 0.00019 0.00019 -0.00000
291. RY*( 3) H 28 0.00015 0.00015 0.00000
292. RY*( 4) H 28 0.00004 0.00004 -0.00000
293. RY*( 1) H 29 0.00160 0.00160 -0.00000
294. RY*( 2) H 29 0.00021 0.00021 -0.00000
295. RY*( 3) H 29 0.00019 0.00019 -0.00000
296. RY*( 4) H 29 0.00004 0.00004 -0.00000
297. RY*( 1) H 30 0.00144 0.00144 0.00000
298. RY*( 2) H 30 0.00020 0.00020 -0.00000
299. RY*( 3) H 30 0.00010 0.00010 0.00000
300. RY*( 4) H 30 0.00003 0.00003 0.00000
301. RY*( 1) H 31 0.00363 0.00363 -0.00000
302. RY*( 2) H 31 0.00020 0.00020 -0.00000
303. RY*( 3) H 31 0.00013 0.00013 -0.00000
304. RY*( 4) H 31 0.00005 0.00005 0.00000
305. RY*( 1) H 32 0.00244 0.00244 -0.00000
306. RY*( 2) H 32 0.00020 0.00020 -0.00000
307. RY*( 3) H 32 0.00012 0.00012 0.00000
308. RY*( 4) H 32 0.00004 0.00004 -0.00000
309. RY*( 1) H 33 0.00181 0.00181 -0.00000
310. RY*( 2) H 33 0.00019 0.00019 0.00000
311. RY*( 3) H 33 0.00014 0.00014 -0.00000
312. RY*( 4) H 33 0.00004 0.00004 0.00000
313. RY*( 1) H 34 0.00364 0.00364 -0.00000
314. RY*( 2) H 34 0.00019 0.00019 -0.00000
315. RY*( 3) H 34 0.00012 0.00012 0.00000
316. RY*( 4) H 34 0.00005 0.00005 -0.00000
317. RY*( 1) O 35 0.00226 0.00226 -0.00000
318. RY*( 2) O 35 0.00200 0.00200 0.00000
319. RY*( 3) O 35 0.00131 0.00131 -0.00000
320. RY*( 4) O 35 0.00035 0.00035 -0.00000
321. RY*( 5) O 35 0.00016 0.00016 -0.00000
322. RY*( 6) O 35 0.00009 0.00009 -0.00000
323. RY*( 7) O 35 0.00003 0.00003 0.00000
324. RY*( 8) O 35 0.00001 0.00001 -0.00000
325. RY*( 9) O 35 0.00001 0.00001 0.00000
326. RY*( 1) O 36 0.00216 0.00216 -0.00000
327. RY*( 2) O 36 0.00068 0.00068 0.00000
328. RY*( 3) O 36 0.00035 0.00035 0.00000
329. RY*( 4) O 36 0.00024 0.00024 0.00000
330. RY*( 5) O 36 0.00004 0.00004 0.00000
331. RY*( 6) O 36 0.00000 0.00000 -0.00000
332. RY*( 7) O 36 0.00000 0.00000 -0.00000
333. RY*( 8) O 36 0.00001 0.00001 0.00000
334. RY*( 9) O 36 0.00001 0.00001 -0.00000
335. RY*( 1) C 37 0.01990 0.01969 -0.00021
336. RY*( 2) C 37 0.01275 0.01277 0.00002
337. RY*( 3) C 37 0.00648 0.00648 -0.00000
338. RY*( 4) C 37 0.00358 0.00357 -0.00000
339. RY*( 5) C 37 0.00300 0.00300 -0.00000
340. RY*( 6) C 37 0.00214 0.00214 0.00000
341. RY*( 7) C 37 0.00107 0.00107 0.00000
342. RY*( 8) C 37 0.00025 0.00025 0.00000
343. RY*( 9) C 37 0.00005 0.00005 0.00000
344. RY*( 1) C 38 0.00314 0.00316 0.00002
345. RY*( 2) C 38 0.00244 0.00244 0.00000
346. RY*( 3) C 38 0.00097 0.00097 0.00000
347. RY*( 4) C 38 0.00052 0.00052 -0.00000
348. RY*( 5) C 38 0.00030 0.00030 0.00000
349. RY*( 6) C 38 0.00011 0.00011 -0.00000
350. RY*( 7) C 38 0.00007 0.00007 0.00000
351. RY*( 8) C 38 0.00004 0.00004 -0.00000
352. RY*( 9) C 38 0.00002 0.00002 -0.00000
353. RY*( 1) C 39 0.00393 0.00393 0.00000
354. RY*( 2) C 39 0.00353 0.00353 0.00000
355. RY*( 3) C 39 0.00194 0.00194 0.00000
356. RY*( 4) C 39 0.00104 0.00104 -0.00000
357. RY*( 5) C 39 0.00096 0.00096 -0.00000
358. RY*( 6) C 39 0.00030 0.00030 -0.00000
359. RY*( 7) C 39 0.00027 0.00027 0.00000
360. RY*( 8) C 39 0.00003 0.00003 0.00000
361. RY*( 9) C 39 0.00003 0.00003 0.00000
362. RY*( 1) C 40 0.00494 0.00495 0.00000
363. RY*( 2) C 40 0.00241 0.00241 0.00000
364. RY*( 3) C 40 0.00106 0.00106 -0.00000
365. RY*( 4) C 40 0.00063 0.00063 0.00000
366. RY*( 5) C 40 0.00042 0.00042 0.00000
367. RY*( 6) C 40 0.00014 0.00014 -0.00000
368. RY*( 7) C 40 0.00002 0.00002 0.00000
369. RY*( 8) C 40 0.00003 0.00003 0.00000
370. RY*( 9) C 40 0.00001 0.00001 0.00000
371. RY*( 1) C 41 0.00457 0.00457 0.00000
372. RY*( 2) C 41 0.00211 0.00212 0.00000
373. RY*( 3) C 41 0.00127 0.00127 -0.00000
374. RY*( 4) C 41 0.00084 0.00084 -0.00000
375. RY*( 5) C 41 0.00031 0.00031 -0.00000
376. RY*( 6) C 41 0.00011 0.00011 -0.00000
377. RY*( 7) C 41 0.00009 0.00009 0.00000
378. RY*( 8) C 41 0.00004 0.00004 -0.00000
379. RY*( 9) C 41 0.00001 0.00001 -0.00000
380. RY*( 1) C 42 0.00439 0.00439 0.00000
381. RY*( 2) C 42 0.00208 0.00208 -0.00000
382. RY*( 3) C 42 0.00129 0.00129 0.00000
383. RY*( 4) C 42 0.00056 0.00056 0.00000
384. RY*( 5) C 42 0.00031 0.00031 0.00000
385. RY*( 6) C 42 0.00016 0.00016 0.00000
386. RY*( 7) C 42 0.00007 0.00007 0.00000
387. RY*( 8) C 42 0.00004 0.00004 -0.00000
388. RY*( 9) C 42 0.00002 0.00002 -0.00000
389. RY*( 1) H 43 0.00230 0.00230 -0.00000
390. RY*( 2) H 43 0.00019 0.00019 0.00000
391. RY*( 3) H 43 0.00011 0.00011 0.00000
392. RY*( 4) H 43 0.00004 0.00004 -0.00000
393. RY*( 1) H 44 0.00235 0.00235 0.00000
394. RY*( 2) H 44 0.00018 0.00018 0.00000
395. RY*( 3) H 44 0.00014 0.00014 0.00000
396. RY*( 4) H 44 0.00004 0.00004 0.00000
397. RY*( 1) H 45 0.00275 0.00275 0.00000
398. RY*( 2) H 45 0.00022 0.00022 -0.00000
399. RY*( 3) H 45 0.00014 0.00014 0.00000
400. RY*( 4) H 45 0.00002 0.00002 -0.00000
401. RY*( 1) H 46 0.00221 0.00221 -0.00000
402. RY*( 2) H 46 0.00018 0.00018 -0.00000
403. RY*( 3) H 46 0.00015 0.00015 -0.00000
404. RY*( 4) H 46 0.00004 0.00004 -0.00000
405. RY*( 1) H 47 0.00160 0.00160 -0.00000
406. RY*( 2) H 47 0.00019 0.00019 0.00000
407. RY*( 3) H 47 0.00020 0.00020 -0.00000
408. RY*( 4) H 47 0.00004 0.00004 0.00000
409. RY*( 1) H 48 0.00145 0.00145 -0.00000
410. RY*( 2) H 48 0.00020 0.00020 0.00000
411. RY*( 3) H 48 0.00010 0.00010 -0.00000
412. RY*( 4) H 48 0.00003 0.00003 -0.00000
413. RY*( 1) H 49 0.00191 0.00191 -0.00000
414. RY*( 2) H 49 0.00020 0.00020 0.00000
415. RY*( 3) H 49 0.00013 0.00013 0.00000
416. RY*( 4) H 49 0.00004 0.00004 0.00000
417. RY*( 1) H 50 0.00401 0.00401 -0.00000
418. RY*( 2) H 50 0.00018 0.00018 0.00000
419. RY*( 3) H 50 0.00012 0.00012 -0.00000
420. RY*( 4) H 50 0.00004 0.00004 0.00000
421. RY*( 1) H 51 0.00181 0.00181 -0.00000
422. RY*( 2) H 51 0.00019 0.00019 0.00000
423. RY*( 3) H 51 0.00014 0.00014 -0.00000
424. RY*( 4) H 51 0.00004 0.00004 0.00000
425. RY*( 1) H 52 0.00455 0.00454 -0.00000
426. RY*( 2) H 52 0.00018 0.00018 0.00000
427. RY*( 3) H 52 0.00013 0.00013 -0.00000
428. RY*( 4) H 52 0.00007 0.00007 -0.00000
429. RY*( 1) O 53 0.00218 0.00218 0.00000
430. RY*( 2) O 53 0.00196 0.00197 0.00001
431. RY*( 3) O 53 0.00136 0.00137 0.00000
432. RY*( 4) O 53 0.00034 0.00034 0.00000
433. RY*( 5) O 53 0.00016 0.00016 0.00000
434. RY*( 6) O 53 0.00010 0.00010 0.00000
435. RY*( 7) O 53 0.00003 0.00003 -0.00000
436. RY*( 8) O 53 0.00001 0.00001 0.00000
437. RY*( 9) O 53 0.00001 0.00001 -0.00000
438. RY*( 1) O 54 0.00225 0.00224 -0.00001
439. RY*( 2) O 54 0.00067 0.00067 -0.00000
440. RY*( 3) O 54 0.00035 0.00027 -0.00008
441. RY*( 4) O 54 0.00033 0.00030 -0.00003
442. RY*( 5) O 54 0.00005 0.00005 -0.00000
443. RY*( 6) O 54 0.00001 0.00001 -0.00000
444. RY*( 7) O 54 0.00000 0.00000 -0.00000
445. RY*( 8) O 54 0.00001 0.00001 -0.00000
446. RY*( 9) O 54 0.00001 0.00001 -0.00000
447. BD*( 1) C 1 C 4 0.08353 0.08353 -0.00000
448. BD*( 1) C 1 O 7 0.09982 0.09981 -0.00002
449. BD*( 1) C 1 O 8 0.01849 0.01849 0.00000
450. BD*( 2) C 1 O 8 0.19489 0.19465 -0.00024
451. BD*( 1) C 2 C 3 0.08057 0.08054 -0.00003
452. BD*( 1) C 2 O 7 0.04274 0.04272 -0.00002
453. BD*( 1) C 2 C 13 0.01107 0.01105 -0.00001
454. BD*( 1) C 2 H 18 0.02906 0.02585 -0.00321
455. BD*( 1) C 3 O 5 0.09701 0.09701 -0.00000
456. BD*( 1) C 3 O 6 0.01852 0.01851 -0.00001
457. BD*( 2) C 3 O 6 0.20637 0.20633 -0.00003
458. BD*( 1) C 4 O 5 0.04489 0.04488 -0.00000
459. BD*( 1) C 4 C 9 0.01094 0.01093 -0.00002
460. BD*( 1) C 4 H 17 0.03010 0.03004 -0.00006
461. BD*( 1) C 9 H 10 0.00752 0.00752 -0.00000
462. BD*( 1) C 9 H 11 0.00441 0.00441 0.00000
463. BD*( 1) C 9 H 12 0.00633 0.00633 -0.00000
464. BD*( 1) C 13 H 14 0.00752 0.00750 -0.00002
465. BD*( 1) C 13 H 15 0.00428 0.00428 -0.00000
466. BD*( 1) C 13 H 16 0.00585 0.00583 -0.00002
467. BD*( 1) C 19 C 20 0.06049 0.06049 0.00000
468. BD*( 1) C 19 O 35 0.10582 0.10582 0.00000
469. BD*( 1) C 19 O 36 0.02019 0.02018 -0.00001
470. BD*( 2) C 19 O 36 0.20200 0.20200 0.00000
471. BD*( 1) C 20 C 22 0.01631 0.01631 -0.00000
472. BD*( 1) C 20 H 25 0.01081 0.01081 0.00000
473. BD*( 1) C 20 H 29 0.01249 0.01249 -0.00000
474. BD*( 1) C 21 C 23 0.02286 0.02285 -0.00000
475. BD*( 1) C 21 H 27 0.02141 0.02141 -0.00000
476. BD*( 1) C 21 H 30 0.01245 0.01245 0.00000
477. BD*( 1) C 21 O 35 0.03100 0.03100 0.00000
478. BD*( 1) C 22 C 24 0.01498 0.01498 0.00000
479. BD*( 1) C 22 H 26 0.01384 0.01384 -0.00000
480. BD*( 1) C 22 H 31 0.01262 0.01262 -0.00000
481. BD*( 1) C 23 C 24 0.01699 0.01699 0.00000
482. BD*( 1) C 23 H 28 0.01324 0.01324 -0.00000
483. BD*( 1) C 23 H 32 0.01316 0.01316 -0.00000
484. BD*( 1) C 24 H 33 0.01099 0.01099 -0.00000
485. BD*( 1) C 24 H 34 0.01658 0.01658 -0.00000
486. BD*( 1) C 37 C 38 0.06248 0.06253 0.00006
487. BD*( 1) C 37 O 53 0.10389 0.10396 0.00007
488. BD*( 1) C 37 O 54 0.02161 0.02160 -0.00001
489. BD*( 2) C 37 O 54 0.19967 0.19969 0.00002
490. BD*( 1) C 38 C 40 0.01643 0.01644 0.00001
491. BD*( 1) C 38 H 43 0.00918 0.00918 -0.00000
492. BD*( 1) C 38 H 47 0.01173 0.01173 -0.00001
493. BD*( 1) C 39 C 41 0.02218 0.02218 0.00000
494. BD*( 1) C 39 H 45 0.02154 0.02154 0.00000
495. BD*( 1) C 39 H 48 0.01246 0.01246 -0.00000
496. BD*( 1) C 39 O 53 0.03161 0.03160 -0.00000
497. BD*( 1) C 40 C 42 0.01524 0.01524 0.00000
498. BD*( 1) C 40 H 44 0.01383 0.01384 0.00000
499. BD*( 1) C 40 H 49 0.01065 0.01065 0.00000
500. BD*( 1) C 41 C 42 0.01671 0.01671 0.00000
501. BD*( 1) C 41 H 46 0.01329 0.01329 -0.00000
502. BD*( 1) C 41 H 50 0.01419 0.01419 -0.00000
503. BD*( 1) C 42 H 51 0.01088 0.01088 0.00000
504. BD*( 1) C 42 H 52 0.01917 0.01917 -0.00000
NEXT STEP: Evaluate the energy of the new density matrix
that has been constructed from the deleted NBO
Fock matrix by doing one SCF cycle.
Leave Link 607 at Wed Nov 27 21:52:58 2024, MaxMem= 104857600 cpu: 21.7 elap: 1.4
(Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
NGot= 104857600 LenX= 104280428 LenY= 103998998
Requested convergence on RMS density matrix=1.00D-08 within 1 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 1 cycles.
Cycle 1 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
E= -1304.30736426309
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=1.48D-04 MaxDP=1.39D-02 OVMax= 5.89D-03
>>>>>>>>>> Convergence criterion not met.
SCF Done: E(RwB97XD) = -1304.30736426 A.U. after 2 cycles
NFock= 1 Conv=0.15D-03 -V/T= 2.0065
KE= 1.295881891854D+03 PE=-8.347977886554D+03 EE= 3.098033755036D+03
Leave Link 502 at Wed Nov 27 21:53:22 2024, MaxMem= 104857600 cpu: 382.5 elap: 24.0
(Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe)
------------------------------------------------------------------------------
Energy of deletion : -1304.307364263
Total SCF energy : -1304.310326188
-------------------
Energy change : 0.002962 a.u., 1.859 kcal/mol
------------------------------------------------------------------------------
Leave Link 607 at Wed Nov 27 21:53:22 2024, MaxMem= 104857600 cpu: 0.6 elap: 0.1
(Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe)
Leave Link 607 at Wed Nov 27 21:53:22 2024, MaxMem= 104857600 cpu: 0.9 elap: 0.1
(Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l9999.exe)
This type of calculation cannot be archived.
In the beginning there was nothing, which exploded.
Job cpu time: 0 days 1 hours 6 minutes 16.6 seconds.
Elapsed time: 0 days 0 hours 4 minutes 9.9 seconds.
File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 16 Scr= 1
Normal termination of Gaussian 16 at Wed Nov 27 21:53:23 2024.