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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2020-10-27 11:58:23
- User12
- Member
- Registered: 2020-10-22
- Posts: 9
How to alter orbitals in RASSCF calculations?
I am a new user of molcas and I am doing some initio calculations of certain Lanthanide complexes, while doing the RASSCF calculations I am facing some problems with the swapping of orbitals.
My output from the guessOrb calculation
206 -0.5033 2.0000 963 H39 1s ( 0.391), 1007 H87 1s ( 0.481),
207 -0.5028 2.0000 963 H39 1s ( 0.498), 1007 H87 1s ( 0.542),
208 -0.4965 2.0000 58 DY1 4f2- ( 0.146), 61 DY1 4f1- ( 0.159), 64 DY1 4f0 (-0.168), 139 N12 2px (-0.144),
142 N12 2py (-0.183), 145 N12 2pz (-0.129), 175 N13 2pz (-0.183), 754 C49 2pz ( 0.186),
763 C50 2pz (-0.135), 772 C52 2pz (-0.140), 777 C53 2px (-0.126), 779 C53 2py ( 0.127),
849 C68 2px ( 0.149), 961 H35 1s (-0.181), 963 H39 1s (-0.251), 977 H55 1s (-0.130),
979 H57 1s ( 0.171), 1007 H87 1s ( 0.226),
209 -0.4958 2.0000 961 H35 1s ( 0.421), 963 H39 1s ( 0.521), 1007 H87 1s (-0.599),
210 -0.4936 2.0000 58 DY1 4f2- ( 0.370), 61 DY1 4f1- ( 0.223), 853 C68 2pz ( 0.194),
211 -0.4902 2.0000 70 DY1 4f2+ ( 0.492), 73 DY1 4f3+ ( 0.543),
212 -0.4898 2.0000 55 DY1 4f3- ( 0.312), 61 DY1 4f1- ( 0.415), 70 DY1 4f2+ (-0.366), 73 DY1 4f3+ ( 0.623),
213 -0.4897 2.0000 61 DY1 4f1- (-0.582), 67 DY1 4f1+ (-0.363), 70 DY1 4f2+ (-0.613),
214 -0.4893 2.0000 58 DY1 4f2- ( 0.626), 67 DY1 4f1+ ( 0.422),
215 -0.4888 2.0000 61 DY1 4f1- (-0.448), 67 DY1 4f1+ ( 0.680),
216 -0.4886 2.0000 961 H35 1s ( 0.819), 963 H39 1s (-0.500),
217 -0.4879 2.0000 55 DY1 4f3- (-0.529), 64 DY1 4f0 ( 0.743),
218 -0.4858 2.0000 55 DY1 4f3- ( 0.538), 64 DY1 4f0 ( 0.536), 73 DY1 4f3+ (-0.292),
219 -0.4833 2.0000 55 DY1 4f3- (-0.313), 58 DY1 4f2- (-0.272), 142 N12 2py (-0.182), 795 C58 2px ( 0.177),
806 C59 2py ( 0.176), 822 C63 2px (-0.229),
220 -0.4813 2.0000 61 DY1 4f1- ( 0.166), 64 DY1 4f0 (-0.172), 73 DY1 4f3+ (-0.127), 142 N12 2py ( 0.250),
145 N12 2pz ( 0.150), 199 N14 2px (-0.194), 442 O5 2py ( 0.141), 655 C30 2pz ( 0.126),
680 C36 2py ( 0.143), 752 C49 2py ( 0.162), 788 C56 2py ( 0.182), 804 C59 2px (-0.200),
813 C61 2px ( 0.143), 826 C63 2pz ( 0.228), 831 C65 2px ( 0.177), 981 H60 1s ( 0.149),
987 H66 1s ( 0.161),
221 -0.4766 2.0000 142 N12 2py ( 0.122), 145 N12 2pz ( 0.129), 256 N16 2s (-0.115), 352 O2 2py ( 0.160),
379 O3 2px ( 0.125), 382 O3 2py ( 0.113), 651 C30 2px ( 0.132), 653 C30 2py ( 0.127),
682 C36 2pz ( 0.142), 696 C38 2px ( 0.176), 698 C38 2py ( 0.123), 705 C40 2px ( 0.160),
707 C40 2py ( 0.182), 723 C44 2px (-0.215), 725 C44 2py (-0.154), 734 C46 2py (-0.143),
741 C47 2px ( 0.167), 750 C49 2px (-0.110), 768 C52 2px ( 0.179), 777 C53 2px (-0.180),
786 C56 2px (-0.138), 804 C59 2px ( 0.118), 971 H48 1s (-0.152), 975 H54 1s (-0.117),
222 -0.4714 2.0000 55 DY1 4f3- (-0.116), 115 N11 2pz ( 0.165), 169 N13 2px ( 0.180), 172 N13 2py (-0.123),
175 N13 2pz (-0.208), 229 N15 2px (-0.112), 256 N16 2s (-0.158), 349 O2 2px ( 0.155),
352 O2 2py ( 0.178), 355 O2 2pz ( 0.150), 379 O3 2px ( 0.174), 382 O3 2py ( 0.115),
559 O9 2px (-0.116), 592 C18 2pz ( 0.108), 599 C21 2py (-0.104), 601 C21 2pz (-0.127),
633 C28 2px ( 0.105), 649 C30 2s (-0.159), 651 C30 2px ( 0.194), 653 C30 2py ( 0.127),
658 C32 2s ( 0.105), 667 C34 2s (-0.162), 669 C34 2px (-0.149), 678 C36 2px ( 0.134),
680 C36 2py ( 0.115), 682 C36 2pz ( 0.160), 685 C37 2s ( 0.115), 687 C37 2px (-0.130),
689 C37 2py (-0.119), 754 C49 2pz ( 0.113), 759 C50 2px ( 0.128), 763 C50 2pz (-0.119),
777 C53 2px ( 0.113), 871 C72 2pz ( 0.110), 880 C75 2pz (-0.104), 887 C76 2py (-0.115),
947 H19 1s ( 0.117), 973 H51 1s (-0.168),
223 -0.4695 2.0000 58 DY1 4f2- (-0.123), 67 DY1 4f1+ (-0.115), 142 N12 2py (-0.184), 145 N12 2pz (-0.138),
166 N13 2s (-0.131), 169 N13 2px (-0.208), 172 N13 2py ( 0.169), 175 N13 2pz ( 0.215),
349 O2 2px ( 0.137), 352 O2 2py ( 0.165), 355 O2 2pz ( 0.166), 379 O3 2px ( 0.156),
385 O3 2pz ( 0.111), 601 C21 2pz ( 0.118), 626 C26 2py ( 0.142), 651 C30 2px ( 0.137),
655 C30 2pz ( 0.126), 678 C36 2px ( 0.141), 680 C36 2py ( 0.171), 750 C49 2px ( 0.181),
786 C56 2px ( 0.119), 849 C68 2px (-0.171), 869 C72 2py ( 0.134), 973 H51 1s ( 0.147),
979 H57 1s (-0.132), 993 H73 1s (-0.135),
224 -0.4670 2.0000 61 DY1 4f1- (-0.115), 64 DY1 4f0 ( 0.143), 115 N11 2pz (-0.176), 145 N12 2pz (-0.122),
169 N13 2px ( 0.157), 172 N13 2py (-0.199), 175 N13 2pz (-0.195), 205 N14 2pz ( 0.134),
292 N17 2py ( 0.145), 295 N17 2pz (-0.123), 322 O92 2py ( 0.101), 505 O7 2pz (-0.170),
590 C18 2py ( 0.137), 599 C21 2py (-0.161), 610 C22 2pz ( 0.112), 628 C26 2pz (-0.156),
637 C28 2pz (-0.126), 700 C38 2pz ( 0.118), 718 C42 2pz ( 0.122), 725 C44 2py ( 0.112),
727 C44 2pz (-0.123), 743 C47 2py ( 0.116), 754 C49 2pz (-0.119), 768 C52 2px (-0.114),
772 C52 2pz (-0.161), 788 C56 2py ( 0.118), 844 C67 2pz ( 0.135), 871 C72 2pz (-0.136),
880 C75 2pz ( 0.115), 889 C76 2pz (-0.106), 898 C78 2pz ( 0.115), 916 C82 2pz ( 0.112),
965 H41 1s ( 0.106),
225 -0.4608 2.0000 175 N13 2pz ( 0.159), 202 N14 2py ( 0.152), 592 C18 2pz (-0.155), 601 C21 2pz ( 0.155),
608 C22 2py (-0.164), 610 C22 2pz ( 0.252), 628 C26 2pz (-0.284), 637 C28 2pz (-0.188),
655 C30 2pz ( 0.152), 750 C49 2px (-0.149), 770 C52 2py ( 0.147), 826 C63 2pz (-0.187),
949 H20 1s ( 0.183),
226 -0.4573 2.0000 115 N11 2pz (-0.193), 142 N12 2py ( 0.228), 145 N12 2pz ( 0.287), 169 N13 2px ( 0.219),
205 N14 2pz (-0.153), 741 C47 2px (-0.163), 871 C72 2pz (-0.204), 880 C75 2pz ( 0.214),
898 C78 2pz ( 0.145), 971 H48 1s ( 0.166), 991 H70 1s (-0.179),
227 -0.4536 2.0000 142 N12 2py (-0.148), 205 N14 2pz ( 0.177), 292 N17 2py (-0.152), 295 N17 2pz ( 0.165),
442 O5 2py (-0.189), 505 O7 2pz ( 0.160), 718 C42 2pz (-0.135), 727 C44 2pz ( 0.138),
736 C46 2pz (-0.138), 741 C47 2px ( 0.142), 745 C47 2pz ( 0.198), 752 C49 2py (-0.257),
761 C50 2py ( 0.134), 770 C52 2py (-0.162), 772 C52 2pz ( 0.166), 844 C67 2pz (-0.139),
860 C71 2py ( 0.148),
228 -0.4495 2.0000 139 N12 2px ( 0.224), 142 N12 2py ( 0.124), 169 N13 2px ( 0.244), 175 N13 2pz (-0.144),
205 N14 2pz ( 0.208), 229 N15 2px ( 0.175), 633 C28 2px (-0.126), 741 C47 2px (-0.124),
750 C49 2px ( 0.174), 768 C52 2px ( 0.243), 777 C53 2px (-0.204), 786 C56 2px (-0.180),
849 C68 2px (-0.163), 912 C82 2px (-0.129), 971 H48 1s ( 0.141), 973 H51 1s ( 0.124),
975 H54 1s (-0.148), 979 H57 1s ( 0.197), 991 H70 1s (-0.123),
229 -0.4467 2.0000 229 N15 2px ( 0.392), 597 C21 2px (-0.201), 615 C24 2px (-0.202), 624 C26 2px ( 0.298),
633 C28 2px (-0.240), 642 C29 2px ( 0.243),
230 -0.4404 2.0000 109 N11 2px (-0.160), 112 N11 2py (-0.146), 145 N12 2pz ( 0.144), 172 N13 2py ( 0.116),
175 N13 2pz ( 0.131), 202 N14 2py (-0.174), 205 N14 2pz ( 0.198), 292 N17 2py ( 0.111),
295 N17 2pz (-0.139), 725 C44 2py ( 0.123), 736 C46 2pz ( 0.149), 745 C47 2pz (-0.177),
754 C49 2pz ( 0.214), 757 C50 2s ( 0.133), 763 C50 2pz (-0.130), 770 C52 2py ( 0.138),
772 C52 2pz ( 0.184), 788 C56 2py (-0.194), 797 C58 2py ( 0.162), 806 C59 2py (-0.110),
808 C59 2pz ( 0.152), 835 C65 2pz (-0.111), 853 C68 2pz (-0.109), 912 C82 2px ( 0.123),
983 H62 1s (-0.116),
231 -0.4347 2.0000 106 N11 2s (-0.181), 109 N11 2px ( 0.339), 112 N11 2py ( 0.266), 115 N11 2pz (-0.208),
871 C72 2pz (-0.208), 876 C75 2px (-0.181), 885 C76 2px ( 0.183), 889 C76 2pz (-0.177),
903 C80 2px ( 0.193), 912 C82 2px (-0.212), 999 H79 1s (-0.218),
232 -0.4219 0.0000 172 N13 2py (-0.191), 175 N13 2pz ( 0.172), 202 N14 2py ( 0.188), 295 N17 2pz (-0.137),
442 O5 2py (-0.160), 505 O7 2pz ( 0.150), 562 O9 2py (-0.140), 736 C46 2pz ( 0.211),
745 C47 2pz (-0.220), 754 C49 2pz ( 0.242), 761 C50 2py ( 0.228), 763 C50 2pz (-0.224),
770 C52 2py (-0.235), 788 C56 2py ( 0.223), 797 C58 2py (-0.232), 806 C59 2py ( 0.141),
844 C67 2pz (-0.155), 930 C84 2px ( 0.214), 934 C84 2pz (-0.139),
233 -0.4114 0.0000 930 C84 2px ( 0.668), 934 C84 2pz (-0.468),
234 -0.4105 0.0000 262 N16 2py ( 0.400), 265 N16 2pz ( 0.314), 626 C26 2py ( 0.205), 649 C30 2s (-0.222),
653 C30 2py ( 0.346), 655 C30 2pz ( 0.290), 667 C34 2s (-0.212), 669 C34 2px (-0.292),
671 C34 2py ( 0.282), 673 C34 2pz ( 0.253), 959 H33 1s ( 0.283),
235 -0.3935 0.0000 232 N15 2py ( 0.337), 622 C26 2s (-0.308), 626 C26 2py ( 0.605), 628 C26 2pz ( 0.362),
236 -0.3786 0.0000 292 N17 2py (-0.264), 694 C38 2s (-0.383), 696 C38 2px (-0.418), 698 C38 2py ( 0.506),
700 C38 2pz ( 0.446),
237 -0.3761 0.0000 651 C30 2px ( 0.580), 669 C34 2px ( 0.613),
238 -0.3587 0.0000 235 N15 2pz (-0.222), 262 N16 2py ( 0.338), 265 N16 2pz (-0.401), 385 O3 2pz (-0.218),
644 C29 2py (-0.203), 646 C29 2pz ( 0.252), 662 C32 2py ( 0.251), 664 C32 2pz (-0.296),
680 C36 2py (-0.233), 682 C36 2pz ( 0.287), 689 C37 2py (-0.244), 691 C37 2pz ( 0.319),
239 -0.3528 0.0000 109 N11 2px ( 0.296), 112 N11 2py (-0.379), 319 O92 2px ( 0.191), 409 O4 2px ( 0.216),
412 O4 2py (-0.239), 885 C76 2px (-0.207), 887 C76 2py ( 0.247), 894 C78 2px ( 0.246),
896 C78 2py (-0.294), 912 C82 2px (-0.272), 914 C82 2py ( 0.324), 921 C83 2px (-0.346),
923 C83 2py ( 0.363),
240 -0.3394 0.0000 232 N15 2py (-0.170), 235 N15 2pz ( 0.315), 355 O2 2pz (-0.177), 385 O3 2pz (-0.185),
601 C21 2pz (-0.179), 617 C24 2py (-0.182), 619 C24 2pz ( 0.261), 635 C28 2py ( 0.171),
637 C28 2pz (-0.300), 653 C30 2py (-0.268), 655 C30 2pz ( 0.315), 671 C34 2py ( 0.252),
673 C34 2pz (-0.310), 682 C36 2pz ( 0.184), 689 C37 2py (-0.247), 691 C37 2pz ( 0.317),
241 -0.3329 0.0000 199 N14 2px (-0.290), 205 N14 2pz (-0.226), 289 N17 2px (-0.316), 292 N17 2py (-0.273),
696 C38 2px ( 0.279), 698 C38 2py ( 0.238), 714 C42 2px (-0.321), 716 C42 2py (-0.296),
732 C46 2px ( 0.240), 734 C46 2py ( 0.208), 795 C58 2px ( 0.214), 799 C58 2pz ( 0.175),
813 C61 2px (-0.277), 817 C61 2pz (-0.248), 831 C65 2px ( 0.239), 835 C65 2pz ( 0.189),
242 -0.3318 0.0000 199 N14 2px (-0.308), 205 N14 2pz (-0.243), 289 N17 2px ( 0.315), 292 N17 2py ( 0.277),
696 C38 2px (-0.291), 698 C38 2py (-0.249), 714 C42 2px ( 0.330), 716 C42 2py ( 0.302),
732 C46 2px (-0.231), 734 C46 2py (-0.210), 795 C58 2px ( 0.226), 799 C58 2pz ( 0.185),
813 C61 2px (-0.306), 817 C61 2pz (-0.272), 831 C65 2px ( 0.268), 835 C65 2pz ( 0.220),
243 -0.3108 0.0000 112 N11 2py (-0.243), 876 C75 2px (-0.378), 878 C75 2py ( 0.467), 894 C78 2px ( 0.300),
Where should I need to alter? Which are the inactive orbitals?
My imput for the RASSCF
> export MOLCAS_MOLDEN=ON
&RASSCF
Spin
6
Inactive
225
Nactel
9 0 0
Ras2
7
Alter
7
1 226 211
1 227 212
1 228 213
1 229 214
1 230 215
1 231 217
1 232 218
CiRoot
21 21 1
> COPY $Project.JobIph JOB001And how should I change my input for the RASSCF so that it is correct?
Thanks you very much in advance for your help.
Alina
Offline
#2 2020-10-27 12:46:33
- amanuv
- Member
- Registered: 2019-05-07
- Posts: 12
Re: How to alter orbitals in RASSCF calculations?
I would suggest go to *.RasOrb (or *.GssOrb) file, under the #INDEX, you will find three (3) different options (i=RAS1 (which are inactive), 2=RAS2 (these are active) and s=RAS3 (these secondary, if you are interested in excitation). Here you can make appropriate selection by changing the Index to i, 2 and s.
From your output gssorb, I would change the index number to 2 for orbitals 211, 212, 213, 214, 215, 217, 218.
&RASSCF
spin
6
ALPHaOrBeta=1
nActEl
n 0 0 #number of active elctrons
Inactive
n #number of Inactive orbitals
ras1
0
ras2
7 #number of active orbitals
ras3
0
ciroot
21 21 1
fileorb
File_name.RasOrb
Offline
#3 2020-10-27 13:49:56
- User12
- Member
- Registered: 2020-10-22
- Posts: 9
Re: How to alter orbitals in RASSCF calculations?
Thanks very much for your help.
But I'm still not exactly sure how to alter, maybe you can help me again based on my output and *.guessOrb file, or can you suggest me some manual?
My output
This run of MOLCAS is using the pymolcas driver
OPE
OPE NMOL CASOP ENMOLC A SO
OPE NMOLC AS OP EN MO LC AS OP
OPENM OL CA SO PE NM OL CA SOP EN
OP EN MO LC AS OP ENMOL CASO PENMOL
OP EN MO LC AS OP EN MO LC ASO
OP E NMOL C AS OP EN MO LC AS OP
OP E NMO LC AS OPEN MO LCASOP EN M
O PEN MO LCA SO
OPE NMO L CAS OP
OPENMOL CASOP ENMOL CASOPE
OPENMOLCA SOPENMOLCASOPEN MOLCASOPE
OPENMOLCAS OP EN MOL CAS
OPENMOLCAS OP ENM O LCA
OPENMOLCAS OPEN MOLCASO P E NMO
OPENMOLCAS OP E N MOL
OPENMOLCA SO PENM O L CAS OPEN MO LCAS
OPENMOLCA SOP ENM O L CAS OP EN MOLC AS O
OPENMOLCA SOPE NM O LCA S OP EN MO
OPENMOLC AS O PEN M OL CA SOPE
OPENMO LCASOPE NMOL C ASO P ENMOLC AS
OPE NMO LCA SO P E NM OL CA SO PE N MO
OPENMOLCA SOPE NMO LCAS O P ENMO
OPENMOLCASOPENMOLCASOPENMOLCASOPENMOLCA
OPENMOLCASOPENMOLCASOPENMOLCASOPE
OPENMOLCASOPENMOLCASOPENM
OPENMOLCASOPENMOLCA version: 19.11
OPENMOLCASO
OPE tag: 1291-gd4cd443a-dirty
OpenMolcas is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License version 2.1.
OpenMolcas is distributed in the hope that it will be useful, but it
is provided "as is" and without any express or implied warranties.
For more details see the full text of the license in the file
LICENSE or in <http://www.gnu.org/licenses/>.
Copyright (C) The OpenMolcas Authors
For the author list and the recommended citation,
consult the file CONTRIBUTORS.md
*************************************************
* pymolcas version py2.10 *
* build 2420378de8434bbb85531aa771f7a279 *
* (after the EMIL interpreter by V. Veryazov) *
*************************************************
configuration info
------------------
C Compiler ID: GNU
C flags: -std=gnu99
Fortran Compiler ID: GNU
Fortran flags: -cpp -fno-aggressive-loop-optimizations -cpp -fdefault-integer-8 -fmax-stack-var-size=1048576
Definitions: _MOLCAS_;_I8_;_LINUX_;_GA_;_MOLCAS_MPP_;_OPENBLAS_
Parallel: ON (GA=ON)
----------------------------------------------------------------------------------------------
|
| Project: Dy_standart
| Submitted from: /leviathan/scratch/pbs/2106.leviathan.aci.uni-heidelberg.de/Dy_standart
| Scratch area: /scratch/pbs/2106.leviathan.aci.uni-heidelberg.de/Dy_standart
| Save outputs to: /leviathan/home/afpcomba06/dy_or
| Molcas: /work/install/local
|
| Scratch area is NOT empty
|
| MOLCAS_DRIVER = /leviathan/scripts/pymolcas
| MOLCAS_KEEP_WORKDIR = YES
| MOLCAS_NAME = Dy_standart
| MOLCAS_NEW_WORKDIR = NO
| MOLCAS_NPROCS = 16
| MOLCAS_SOURCE = /work/install/local
| MOLCAS_STRUCTURE = 0
|
----------------------------------------------------------------------------------------------
++ --------- Input file ---------
>>> EXPORT MOLCAS_MOLDEN = ON
-- ----------------------------------
>>> EXPORT MOLCAS_MOLDEN = ON
--- Start Module: gateway at Thu Oct 22 15:34:54 2020 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GATEWAY
launched 16 MPI processes, running in PARALLEL mode (work-sharing enabled)
available to each process: 16 GB of memory, 1 thread?
master pid: 2277399
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Title:
Dy_standart
Charge
1
++ Symmetry information:
---------------------
Character Table for C1
E
a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I
--
++ Basis set information:
----------------------
Basis set label: DY.ANO-RCC...8S7P5D3F2G1H......
Electronic valence basis set:
------------------
Associated Effective Charge 66.000000 au
Associated Actual Charge 66.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 25 8 X
p 22 7 X
d 15 5 X
f 11 3 X
g 4 2 X
h 2 1 X
Basis set label: N.ANO-RCC...4S3P2D1F......
Electronic valence basis set:
------------------
Associated Effective Charge 7.000000 au
Associated Actual Charge 7.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 14 4 X
p 9 3 X
d 4 2 X
f 3 1 X
Basis set label: O.ANO-RCC...4S3P2D1F......
Electronic valence basis set:
------------------
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 14 4 X
p 9 3 X
d 4 2 X
f 3 1 X
Basis set label: C.ANO-RCC...3S2P......
Electronic valence basis set:
------------------
Associated Effective Charge 6.000000 au
Associated Actual Charge 6.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 14 3 X
p 9 2 X
Basis set label: H.ANO-RCC...2S......
Electronic valence basis set:
------------------
Associated Effective Charge 1.000000 au
Associated Actual Charge 1.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 8 2 X
--
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 DY1 16.629741 6.616827 27.873333 8.800080 3.501474 14.749933
2 N11 19.637620 9.635244 25.918663 10.391781 5.098752 13.715566
3 N12 18.401912 10.190298 30.961879 9.737873 5.392473 16.384321
4 N13 12.951747 8.269054 31.137988 6.853769 4.375795 16.477514
5 N14 16.262365 4.098447 32.257762 8.605673 2.168805 17.070073
6 N15 12.667190 3.793031 27.850620 6.703188 2.007186 14.737913
7 N16 17.157895 2.169367 26.437886 9.079567 1.147980 13.990327
8 N17 13.147810 10.147596 26.307680 6.957521 5.369877 13.921425
9 O92 16.582078 6.530342 23.637878 8.774858 3.455708 12.508626
10 O2 20.549784 5.057849 28.498236 10.874477 2.676499 15.080617
11 O3 23.807724 2.717386 26.921331 12.598505 1.437979 14.246155
12 O4 17.683489 7.964796 19.737398 9.357699 4.214789 10.444581
13 O5 14.655162 17.218396 30.500057 7.755178 9.111583 16.139935
14 O6 11.481311 15.996179 33.140822 6.075648 8.464813 17.537368
15 O7 18.018286 7.366771 38.447352 9.534866 3.898327 20.345463
16 O8 14.344020 9.471037 39.228595 7.590528 5.011857 20.758879
17 O9 16.366006 13.934190 35.976056 8.660517 7.373656 19.037709
18 C18 10.509403 6.956272 30.527859 5.561336 3.681100 16.154647
19 C21 10.589404 4.439691 29.152023 5.603672 2.349383 15.426586
20 C22 8.391184 2.931306 29.146360 4.440423 1.551180 15.423590
21 C24 8.361548 0.726860 27.685182 4.424741 0.384638 14.650367
22 C26 10.551104 0.029937 26.366098 5.583404 0.015842 13.952338
23 C28 12.706824 1.574781 26.538282 6.724162 0.833338 14.043454
24 C29 15.208271 0.821417 25.505595 8.047871 0.434675 13.496979
25 C30 15.629821 -1.188781 23.811697 8.270945 -0.629076 12.600607
26 C32 18.129337 -1.793877 23.145938 9.593632 -0.949279 12.248303
27 C34 20.137056 -0.424654 24.209401 10.656071 -0.224717 12.811063
28 C36 19.553588 1.574665 25.856376 10.347313 0.833277 13.682605
29 C37 21.547147 3.219441 27.157337 11.402259 1.703655 14.371044
30 C38 12.620665 10.516802 23.834852 6.678568 5.565252 12.612861
31 C40 10.920800 12.359203 22.972634 5.779039 6.540208 12.156594
32 C42 9.669764 13.867716 24.753339 5.117019 7.338479 13.098903
33 C44 10.153718 13.446312 27.325587 5.373116 7.115482 14.460078
34 C46 11.914714 11.582481 28.027676 6.304995 6.129185 14.831607
35 C47 12.438674 11.049526 30.810643 6.582263 5.847157 16.304290
36 C49 14.511437 12.816799 31.963568 7.679122 6.782358 16.914392
37 C50 14.743219 12.132305 34.789050 7.801775 6.420139 18.409572
38 C52 15.809376 9.406649 34.916424 8.365961 4.977784 18.476976
39 C53 18.433626 9.346245 33.640661 9.754655 4.945820 17.801871
40 C56 13.711473 7.611332 33.788082 7.255799 4.027743 17.879883
41 C58 14.515765 4.863298 33.958016 7.681412 2.573547 17.969808
42 C59 13.628761 3.276226 35.893538 7.212030 1.733704 18.994042
43 C61 14.644822 0.835723 36.123094 7.749706 0.442245 19.115518
44 C63 16.531058 0.083714 34.422106 8.747859 0.044299 18.215394
45 C65 17.265847 1.773448 32.514399 9.136693 0.938468 17.205879
46 C67 16.234621 8.606859 37.699918 8.590991 4.554553 19.949938
47 C68 17.123942 12.682814 30.690030 9.061600 6.711456 16.240464
48 C71 13.606013 15.598244 31.745267 7.199992 8.254235 16.798872
49 C72 21.083326 10.521382 30.136555 11.156816 5.567676 15.947578
50 C75 21.289842 10.960752 27.323247 11.266099 5.800180 14.458839
51 C76 23.156983 12.470073 26.187982 12.254148 6.598879 13.858083
52 C78 23.302630 12.541825 23.535664 12.331221 6.636848 12.454537
53 C80 21.605322 11.097480 22.096049 11.433044 5.872533 11.692726
54 C82 19.795097 9.647222 23.378564 10.475114 5.105090 12.371403
55 C83 17.903646 7.926390 22.057587 9.474201 4.194465 11.672372
56 C84 10.585465 18.597683 33.174603 5.601587 9.841470 17.555244
57 C88 14.585783 8.776821 41.884013 7.718464 4.644494 22.164065
58 H10 15.916663 13.999648 37.760272 8.422735 7.408295 19.981875
59 H19 9.366786 6.736540 32.274016 4.956690 3.564824 17.078674
60 H20 9.403119 8.231604 29.297789 4.975916 4.355977 15.503722
61 H23 6.732113 3.497548 30.251196 3.562481 1.850823 16.008243
62 H25 6.668433 -0.464988 27.610585 3.528783 -0.246061 14.610892
63 H27 5.611082 -0.916400 13.379103 2.969256 -0.484938 7.079916
64 H31 7.435175 -1.192477 12.172080 3.934525 -0.631032 6.441188
65 H33 18.499653 -3.335744 21.811992 9.789595 -1.765199 11.542409
66 H35 11.707316 -0.444347 12.593540 6.195245 -0.235138 6.664214
67 H39 7.188271 4.894811 11.912659 3.803869 2.590222 6.303908
68 H41 10.585785 12.571927 20.940581 5.601756 6.652777 11.081279
69 H43 8.313804 15.318213 24.160450 4.399476 8.106049 12.785160
70 H45 9.155394 14.527391 28.783592 4.844826 7.687564 15.231621
71 H48 10.687731 11.530158 31.870532 5.655703 6.101497 16.865159
72 H51 12.844727 12.180725 35.661797 6.797137 6.445762 18.871410
73 H54 19.671128 10.603968 34.775350 10.409513 5.611378 18.402323
74 H55 19.260247 7.438746 33.720857 10.192084 3.936415 17.844309
75 H57 12.044280 7.879484 35.042678 6.373559 4.169643 18.543786
76 H60 12.180082 3.951233 37.213732 6.445422 2.090902 19.692659
77 H62 13.991448 -0.441316 37.618519 7.403955 -0.233534 19.906863
78 H64 17.423634 -1.780015 34.550988 9.220190 -0.941943 18.283596
79 H66 18.727418 1.269740 31.139886 9.910123 0.671917 16.478518
80 H69 16.959366 13.136932 28.664241 8.974510 6.951765 15.168463
81 H70 18.310020 14.182440 31.547278 9.689245 7.505024 16.694100
82 H73 22.097817 8.742234 30.561289 11.693661 4.626191 16.172338
83 H74 21.991008 12.079697 31.210124 11.637141 6.392300 16.515686
84 H77 24.482791 13.549630 27.357945 12.955735 7.170155 14.477201
85 H79 24.745247 13.702981 22.605330 13.094621 7.251305 11.962225
86 H81 21.648070 11.047739 20.026743 11.455665 5.846212 10.597696
87 H85 10.137686 19.243257 31.245128 5.364632 10.183093 16.534210
88 H86 12.043449 19.843546 33.986730 6.373119 10.500752 17.985003
89 H87 4.700385 9.833159 18.184882 2.487337 5.203484 9.623025
90 H89 14.590714 6.704715 42.091226 7.721073 3.547983 22.273717
91 H90 12.932955 9.610861 42.826535 6.843825 5.085849 22.662826
92 H91 16.355315 9.541751 42.672242 8.654860 5.049277 22.581178
*************************************************
**** InterNuclear Distances / Bohr, Angstrom ****
*************************************************
Atom centers Bohr Angstrom
58 H10 17 O9 1.841092 0.974264
79 H66 45 C65 2.068622 1.094668
86 H81 53 C80 2.070346 1.095580
68 H41 31 C40 2.070440 1.095630
78 H64 44 C63
70 H45 33 C44 2.071512 1.096197
84 H77 51 C76 2.071720 1.096307
62 H25 21 C24 2.071885 1.096394
61 H23 20 C22 2.072150 1.096534
65 H33 26 C32
69 H43 32 C42 2.072202 1.096562
77 H62 43 C61
85 H79 52 C78 2.072426 1.096681
76 H60 42 C59 2.072973 1.096970
91 H90 57 C88 2.077453 1.099341
74 H55 39 C53 2.080453 1.100928
90 H89 57 C88 2.082446 1.101983
80 H69 47 C68 2.082577 1.102052
88 H86 56 C84 2.082652 1.102092
92 H91 57 C88 2.082706 1.102121
87 H85 56 C84 2.083301 1.102436
60 H20 18 C18 2.088878 1.105387
72 H51 37 C50 2.090049 1.106006
82 H73 49 C72 2.091641 1.106849
81 H70 47 C68 2.095360 1.108817
73 H54 39 C53 2.097807 1.110112
59 H19 18 C18 2.098313 1.110380
83 H74 49 C72 2.098757 1.110614
71 H48 35 C47 2.102421 1.112553
75 H57 40 C56 2.103675 1.113217
64 H31 63 H27 2.204640 1.166645
48 C71 13 O5 2.296988 1.215514
46 C67 15 O7 2.297376 1.215719
29 C37 11 O3 2.327652 1.231741
55 C83 12 O4 2.330927 1.233473
29 C37 10 O2 2.484449 1.314714
55 C83 9 O92 2.488536 1.316877
19 C21 6 N15 2.535550 1.341755
28 C36 7 N16 2.535975 1.341980
50 C75 2 N11 2.541587 1.344950
54 C82 2 N11 2.545003 1.346758
45 C65 5 N14 2.545282 1.346905
24 C29 7 N16 2.546992 1.347810
41 C58 5 N14 2.554696 1.351887
30 C38 8 N17 2.555205 1.352156
34 C46 8 N17 2.556913 1.353060
48 C71 14 O6 2.572991 1.361568
23 C28 6 N15 2.577680 1.364049
46 C67 16 O8 2.580316 1.365445
21 C24 20 C22 2.644901 1.399621
32 C42 31 C40 2.647946 1.401233
44 C63 43 C61 2.648917 1.401747
22 C26 21 C24 2.649498 1.402054
54 C82 53 C80 2.650473 1.402570
31 C40 30 C38 2.650924 1.402809
33 C44 32 C42 2.651085 1.402894
45 C65 44 C63 2.652256 1.403514
27 C34 26 C32 2.652671 1.403733
53 C80 52 C78 2.653202 1.404014
43 C61 42 C59 2.653514 1.404179
28 C36 27 C34 2.655228 1.405086
42 C59 41 C58 2.655526 1.405244
51 C76 50 C75 2.655766 1.405371
26 C32 25 C30 2.656493 1.405756
52 C78 51 C76 2.657283 1.406174
23 C28 22 C26 2.657691 1.406389
34 C46 33 C44 2.658552 1.406845
25 C30 24 C29 2.662309 1.408833
20 C22 19 C21 2.665977 1.410774
37 C50 17 O9 2.699854 1.428701
56 C84 14 O6 2.751637 1.456104
57 C88 16 O8 2.755291 1.458037
39 C53 3 N12 2.808791 1.486348
24 C29 23 C28 2.809135 1.486530
47 C68 3 N12 2.814204 1.489213
49 C72 3 N12 2.825023 1.494938
40 C56 4 N13 2.834216 1.499802
18 C18 4 N13 2.839137 1.502407
35 C47 4 N13 2.846299 1.506197
50 C75 49 C72 2.854891 1.510743
41 C58 40 C56 2.868354 1.517867
19 C21 18 C18 2.869234 1.518333
55 C83 54 C82 2.878165 1.523059
35 C47 34 C46 2.881577 1.524865
29 C37 28 C36 2.893453 1.531149
47 C68 36 C49 2.909473 1.539627
37 C50 36 C49 2.916437 1.543312
39 C53 38 C52 2.918546 1.544428
46 C67 38 C52 2.927173 1.548993
38 C52 37 C50 2.929524 1.550237
48 C71 36 C49 2.933238 1.552203
36 C49 35 C47 2.957843 1.565223
40 C56 38 C52 2.982870 1.578467
60 H20 59 H19 3.330835 1.762602
81 H70 80 H69 3.351007 1.773277
74 H55 73 H54 3.361459 1.778808
92 H91 90 H89 3.391190 1.794540
88 H86 87 H85 3.392442 1.795203
83 H74 82 H73 3.401625 1.800063
91 H90 90 H89 3.425570 1.812733
92 H91 91 H90 3.426534 1.813243
58 H10 37 C50 3.700284 1.958106
91 H90 16 O8 3.867276 2.046474
79 H66 5 N14 3.915063 2.071762
72 H51 17 O9 3.946239 2.088260
60 H20 19 C21 3.975818 2.103912
88 H86 14 O6 3.979170 2.105686
90 H89 16 O8 3.988489 2.110618
92 H91 16 O8 3.988610 2.110682
82 H73 3 N12 3.989621 2.111216
74 H55 3 N12 3.989954 2.111393
87 H85 14 O6 3.992806 2.112902
60 H20 4 N13 3.997561 2.115418
80 H69 3 N12 4.005337 2.119533
82 H73 50 C75 4.007439 2.120645
75 H57 59 H19 4.017559 2.126001
75 H57 4 N13 4.027637 2.131334
71 H48 34 C46 4.034324 2.134872
71 H48 36 C49 4.035447 2.135467
81 H70 3 N12 4.035881 2.135696
71 H48 4 N13 4.036977 2.136276
73 H54 3 N12 4.040371 2.138072
73 H54 38 C52 4.045566 2.140821
75 H57 41 C58 4.047482 2.141835
81 H70 36 C49 4.058017 2.147410
59 H19 4 N13 4.060924 2.148948
83 H74 3 N12 4.063627 2.150379
59 H19 19 C21 4.064130 2.150645
75 H57 38 C52 4.064987 2.151098
86 H81 54 C82 4.077948 2.157957
68 H41 30 C38 4.091586 2.165174
78 H64 45 C65 4.098743 2.168961
65 H33 25 C30 4.104169 2.171833
83 H74 50 C75 4.105056 2.172302
70 H45 34 C46 4.105819 2.172706
72 H51 36 C49 4.106022 2.172813
62 H25 20 C22 4.106250 2.172934
62 H25 22 C26 4.107169 2.173420
85 H79 51 C76 4.108290 2.174013
76 H60 41 C58 4.109375 2.174588
84 H77 50 C75 4.110768 2.175325
65 H33 27 C34 4.111339 2.175627
85 H79 53 C80 4.111829 2.175886
69 H43 33 C44 4.111860 2.175902
61 H23 21 C24 4.112930 2.176469
77 H62 42 C59 4.114271 2.177178
77 H62 44 C63 4.116107 2.178150
70 H45 32 C42 4.116149 2.178172
69 H43 31 C40 4.118626 2.179483
76 H60 43 C61 4.119568 2.179981
61 H23 19 C21 4.120013 2.180217
80 H69 36 C49 4.120728 2.180595
79 H66 44 C63 4.123545 2.182086
84 H77 52 C78 4.125323 2.183027
78 H64 43 C61 4.127395 2.184124
72 H51 38 C52 4.127980 2.184433
68 H41 32 C42 4.129804 2.185398
72 H51 58 H10 4.141119 2.191386
74 H55 38 C52 4.148558 2.195322
86 H81 52 C78 4.157209 2.199900
9 O92 1 DY1 4.236606 2.241915
83 H74 81 H70 4.252632 2.250396
10 O2 1 DY1 4.264698 2.256781
12 O4 9 O92 4.299361 2.275124
16 O8 15 O7 4.305637 2.278445
14 O6 13 O5 4.305901 2.278584
11 O3 10 O2 4.310287 2.280905
66 H35 64 H31 4.357582 2.305933
60 H20 34 C46 4.376034 2.315698
71 H48 60 H20
45 C65 41 C58 4.381114 2.318386
34 C46 30 C38 4.383355 2.319572
60 H20 35 C47 4.409536 2.333426
72 H51 71 H48 4.410166 2.333759
54 C82 50 C75 4.418161 2.337990
23 C28 19 C21 4.418463 2.338150
75 H57 72 H51 4.418676 2.338263
28 C36 24 C29 4.424049 2.341106
82 H73 74 H55 4.442269 2.350748
28 C36 10 O2 4.483794 2.372722
54 C82 9 O92 4.483935 2.372796
76 H60 75 H57 4.490332 2.376181
56 C84 48 C71 4.490361 2.376197
23 C28 7 N16 4.491731 2.376922
82 H73 10 O2 4.497475 2.379961
57 C88 46 C67 4.500467 2.381545
83 H74 73 H54 4.502273 2.382500
51 C76 2 N11 4.527108 2.395642
25 C30 7 N16 4.528691 2.396480
28 C36 11 O3 4.531845 2.398149
54 C82 12 O4 4.532939 2.398728
35 C47 18 C18 4.533959 2.399268
27 C34 7 N16 4.535470 2.400068
53 C80 2 N11 4.541184 2.403091
49 C72 47 C68 4.544760 2.404983
49 C72 2 N11 4.545979 2.405629
36 C49 14 O6 4.547092 2.406217
49 C72 39 C53 4.547594 2.406483
20 C22 6 N15 4.550357 2.407945
54 C82 52 C78 4.550406 2.407971
33 C44 31 C40 4.551749 2.408682
28 C36 26 C32 4.552146 2.408892
38 C52 16 O8 4.554804 2.410298
45 C65 43 C61 4.557607 2.411782
32 C42 30 C38 4.558515 2.412262
44 C63 42 C59 4.558572 2.412292
24 C29 6 N15 4.559246 2.412649
36 C49 17 O9 4.559391 2.412726
22 C26 20 C22 4.562133 2.414177
42 C59 5 N14 4.564075 2.415204
55 C83 2 N11 4.564510 2.415435
22 C26 6 N15 4.565359 2.415884
71 H48 70 H45 4.567347 2.416936
44 C63 5 N14 4.568880 2.417747
33 C44 8 N17 4.569709 2.418186
29 C37 7 N16 4.570098 2.418392
52 C78 50 C75 4.571312 2.419034
21 C24 19 C21 4.571660 2.419218
23 C28 21 C24 4.573376 2.420126
43 C61 41 C58 4.574449 2.420694
26 C32 24 C29 4.576064 2.421549
31 C40 8 N17 4.579662 2.423453
34 C46 32 C42 4.580762 2.424035
53 C80 51 C76 4.586456 2.427048
27 C34 25 C30 4.588815 2.428297
40 C56 5 N14 4.603182 2.435899
40 C56 18 C18 4.616428 2.442909
38 C52 15 O7 4.637655 2.454142
61 H23 59 H19 4.639437 2.455084
36 C49 13 O5 4.640752 2.455780
47 C68 39 C53 4.642649 2.456784
35 C47 8 N17 4.646830 2.458996
34 C46 4 N13 4.661360 2.466686
18 C18 6 N15 4.672232 2.472438
46 C67 39 C53 4.675455 2.474144
38 C52 17 O9 4.683085 2.478182
59 H19 40 C56 4.683371 2.478333
2 N11 1 DY1 4.688167 2.480871
48 C71 47 C68 4.689252 2.481445
41 C58 4 N13 4.690190 2.481942
38 C52 36 C49 4.693946 2.483929
7 N16 1 DY1 4.703121 2.488785
50 C75 3 N12 4.708862 2.491823
71 H48 14 O6 4.710494 2.492686
74 H55 5 N14 4.720756 2.498117
40 C56 35 C47 4.722958 2.499282
37 C50 35 C47 4.723458 2.499546
72 H51 16 O8 4.723594 2.499618
40 C56 37 C50 4.744010 2.510422
48 C71 37 C50 4.750851 2.514042
20 C22 18 C18 4.753498 2.515443
79 H66 78 H64 4.757781 2.517709
46 C67 40 C56 4.760232 2.519007
62 H25 61 H23 4.762202 2.520049
85 H79 84 H77 4.762327 2.520115
39 C53 37 C50 4.764455 2.521241
70 H45 69 H43 4.765198 2.521634
77 H62 76 H60 4.768583 2.523425
71 H48 18 C18 4.770221 2.524292
72 H51 14 O6 4.771992 2.525229
47 C68 37 C50 4.772092 2.525283
48 C71 35 C47 4.788219 2.533816
38 C52 3 N12 4.793097 2.536397
78 H64 77 H62 4.793930 2.536838
36 C49 3 N12 4.799759 2.539923
24 C29 22 C26 4.801678 2.540939
69 H43 68 H41 4.803284 2.541788
81 H70 49 C72 4.804655 2.542514
35 C47 33 C44 4.807414 2.543974
46 C67 37 C50 4.808971 2.544798
84 H77 83 H74 4.817568 2.549347
42 C59 40 C56 4.820055 2.550663
41 C58 38 C52 4.820167 2.550723
82 H73 39 C53 4.824278 2.552898
86 H81 85 H79 4.826171 2.553900
81 H70 17 O9 4.843025 2.562819
73 H54 17 O9 4.843130 2.562874
73 H54 49 C72 4.849695 2.566348
75 H57 18 C18 4.857134 2.570285
25 C30 23 C28 4.859573 2.571575
81 H70 13 O5 4.865356 2.574635
6 N15 1 DY1 4.865814 2.574878
51 C76 49 C72 4.867102 2.575559
38 C52 4 N13 4.872037 2.578171
36 C49 34 C46 4.874194 2.579312
55 C83 53 C80 4.874391 2.579417
36 C49 4 N13 4.878135 2.581398
74 H55 15 O7 4.887474 2.586340
29 C37 27 C34 4.894703 2.590165
10 O2 7 N16 4.908490 2.597461
81 H70 48 C71 4.916440 2.601668
9 O92 2 N11 4.917187 2.602064
19 C21 4 N13 4.918205 2.602602
83 H74 47 C68 4.931793 2.609792
73 H54 46 C67 4.934686 2.611323
75 H57 42 C59 4.942118 2.615256
71 H48 33 C44 4.961183 2.625345
47 C68 35 C47 4.963256 2.626442
79 H66 10 O2 4.964786 2.627252
7 N16 6 N15 4.979812 2.635203
71 H48 59 H19 4.988633 2.639871
72 H51 35 C47 4.997818 2.644731
87 H85 13 O5 5.006274 2.649206
81 H70 73 H54 5.007847 2.650038
71 H48 48 C71 5.008133 2.650190
58 H10 16 O8 5.013730 2.653152
72 H51 40 C56 5.014121 2.653359
75 H57 46 C67 5.014874 2.653757
59 H19 20 C22 5.021338 2.657178
75 H57 71 H48 5.022962 2.658037
80 H69 50 C75 5.028622 2.661032
86 H81 12 O4 5.030523 2.662038
71 H48 37 C50 5.032625 2.663150
40 C56 39 C53 5.032930 2.663312
80 H69 13 O5 5.033680 2.663709
75 H57 16 O8 5.034258 2.664014
92 H91 15 O7 5.034451 2.664117
79 H66 7 N16 5.038009 2.665999
75 H57 37 C50 5.043320 2.668810
3 N12 1 DY1 5.044740 2.669561
90 H89 15 O7 5.046225 2.670347
88 H86 48 C71 5.048599 2.671603
87 H85 48 C71 5.056239 2.675647
57 C88 15 O7 5.057762 2.676452
90 H89 46 C67 5.060055 2.677666
92 H91 46 C67 5.060888 2.678107
56 C84 13 O5 5.061428 2.678392
74 H55 49 C72 5.066900 2.681288
5 N14 1 DY1 5.069558 2.682695
88 H86 13 O5 5.086191 2.691497
80 H69 49 C72 5.100573 2.699107
83 H74 39 C53 5.102376 2.700061
61 H23 18 C18 5.129057 2.714180
74 H55 46 C67 5.133403 2.716480
70 H45 14 O6 5.152929 2.726813
73 H54 37 C50 5.159485 2.730282
60 H20 8 N17 5.160861 2.731010
73 H54 15 O7 5.166714 2.734107
47 C68 13 O5 5.167444 2.734493
83 H74 51 C76 5.170474 2.736097
80 H69 48 C71 5.176462 2.739266
33 C44 30 C38 5.181996 2.742194
8 N17 4 N13 5.186447 2.744550
45 C65 42 C59 5.187034 2.744860
4 N13 1 DY1 5.188012 2.745378
37 C50 16 O8 5.191461 2.747203
80 H69 2 N11 5.193559 2.748313
70 H45 35 C47 5.194652 2.748892
8 N17 1 DY1 5.200139 2.751795
82 H73 73 H54 5.207033 2.755443
44 C63 41 C58 5.207803 2.755851
34 C46 31 C40 5.210049 2.757039
54 C82 51 C76 5.211870 2.758003
9 O92 7 N16 5.214376 2.759329
39 C53 15 O7 5.214892 2.759602
22 C26 19 C21 5.216203 2.760296
28 C36 25 C30 5.216636 2.760525
23 C28 20 C22 5.221780 2.763247
3 N12 2 N11 5.221981 2.763353
81 H70 37 C50 5.237767 2.771707
53 C80 50 C75 5.238493 2.772091
76 H60 40 C56 5.241809 2.773846
26 C32 7 N16 5.242893 2.774419
73 H54 47 C68 5.244005 2.775008
27 C34 24 C29 5.246497 2.776327
52 C78 2 N11 5.249685 2.778014
72 H51 48 C71 5.253399 2.779979
79 H66 29 C37 5.254798 2.780719
81 H70 39 C53 5.271273 2.789437
86 H81 55 C83 5.280895 2.794529
21 C24 6 N15 5.288414 2.798508
75 H57 35 C47 5.302341 2.805878
71 H48 40 C56 5.308221 2.808990
43 C61 5 N14 5.310612 2.810255
80 H69 34 C46 5.316959 2.813614
37 C50 14 O6 5.318478 2.814417
48 C71 17 O9
32 C42 8 N17 5.324666 2.817692
82 H73 2 N11 5.329542 2.820272
72 H51 46 C67 5.330839 2.820958
10 O2 2 N11 5.332803 2.821998
84 H77 49 C72 5.333603 2.822421
79 H66 28 C36 5.356400 2.834485
80 H69 8 N17 5.386787 2.850565
60 H20 20 C22 5.398157 2.856582
58 H10 46 C67 5.402491 2.858875
58 H10 38 C52 5.403205 2.859253
74 H55 41 C58 5.403636 2.859481
87 H85 70 H45 5.409571 2.862622
80 H69 35 C47 5.422265 2.869339
5 N14 4 N13 5.441328 2.879427
34 C46 18 C18 5.443127 2.880379
70 H45 48 C71 5.452179 2.885169
47 C68 17 O9 5.484750 2.902405
59 H19 35 C47 5.493615 2.907096
39 C53 36 C49 5.499178 2.910040
47 C68 38 C52 5.506700 2.914020
61 H23 60 H20 5.518563 2.920298
27 C34 11 O3 5.540829 2.932080
53 C80 12 O4 5.545964 2.934798
39 C53 17 O9 5.547825 2.935783
35 C47 14 O6 5.551185 2.937560
74 H55 40 C56 5.551864 2.937920
38 C52 35 C47 5.560405 2.942440
6 N15 4 N13 5.560804 2.942651
46 C67 41 C58 5.565118 2.944934
40 C56 36 C49 5.573660 2.949454
46 C67 17 O9 5.600841 2.963838
37 C50 4 N13 5.609307 2.968318
30 C38 9 O92 5.623473 2.975814
60 H20 33 C44 5.625492 2.976882
50 C75 47 C68 5.626317 2.977319
37 C50 3 N12 5.639562 2.984328
9 O92 8 N17 5.657435 2.993786
--
Nuclear Potential Energy 12023.32562802 au
--- Stop Module: gateway at Thu Oct 22 15:35:01 2020 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /leviathan/home/afpcomba06/dy_or
--- Module gateway spent 7 seconds ---
--- Start Module: seward at Thu Oct 22 15:35:09 2020 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
launched 16 MPI processes, running in PARALLEL mode (work-sharing enabled)
available to each process: 16 GB of memory, 1 thread?
master pid: 2277790
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Relativistic Douglas-Kroll integrals
Orbital angular momentum around ( 8.8001 3.5015 14.7499 )
Velocity quadrupole around (15.8167 7.5441 29.1458 )
Atomic mean-field integrals
Cholesky decomposed two-electron repulsion integrals
- CD Threshold: 0.10E-03
Integrals are discarded if absolute value <: 0.10E-39
Integral cutoff threshold is set to <: 0.10E-39
Nuclear Potential Energy 12023.32562802 au
Basis set specifications :
Symmetry species a
Basis functions 1014
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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MEMORY WARNING: use of FLUSH operation deprecated!
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Cholesky vectors 4650
Sorry, Molden does not know how to handle
functions with angular momentum larger than g
--- Stop Module: seward at Thu Oct 22 16:11:33 2020 /rc=_RC_ALL_IS_WELL_ ---
*** files: Dy_standart.GssOrb Dy_standart.guessorb.h5 xmldump
saved to directory /leviathan/home/afpcomba06/dy_or
--- Module seward spent 36 minutes 23 seconds ---
*** symbolic link created: INPORB -> Dy_standart.GssOrb
--- Start Module: guessorb at Thu Oct 22 16:11:39 2020 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GUESSORB
launched 16 MPI processes, running in PARALLEL mode (work-sharing enabled)
available to each process: 16 GB of memory, 1 thread?
master pid: 2281265
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Threshold for linear dependence due to S: 0.100E-08
Threshold for linear dependence due to T: 0.100E+07
Total number of basis functions 1014
Deleted orbitals 0
Sorted orbital energies
-----------------------
Printing 512 out of 1014
Filled orbitals: 231.0
1- 10 -1983.7591 -335.0431 -297.8573 -297.8573 -297.8573 -76.4890 -64.7677 -64.7677 -64.7677 -49.3198
11- 20 -49.3198 -49.3198 -49.3198 -49.3198 -20.6882 -20.6881 -20.6877 -20.6876 -20.6876 -20.6874
21- 30 -20.6873 -20.6869 -20.6866 -16.0116 -15.6448 -15.6429 -15.6422 -15.6417 -15.6406 -15.6405
31- 40 -15.6396 -12.0417 -12.0417 -12.0417 -11.3668 -11.3616 -11.3615 -11.3610 -11.3593 -11.3584
41- 50 -11.3533 -11.3512 -11.3508 -11.3484 -11.3463 -11.3460 -11.3456 -11.3441 -11.3417 -11.3408
51- 60 -11.3404 -11.3395 -11.3387 -11.3380 -11.3373 -11.3370 -11.3360 -11.3355 -11.3350 -11.3343
61- 70 -11.3337 -11.3334 -11.3302 -11.3300 -11.3296 -11.3292 -11.3281 -11.3273 -11.3268 -11.3267
71- 80 -11.3265 -11.3263 -11.3261 -11.3254 -6.4496 -6.4495 -6.4495 -6.4495 -6.4495 -2.3239
81- 90 -2.1833 -1.9595 -1.9518 -1.9308 -1.8693 -1.8443 -1.8182 -1.8040 -1.7691 -1.7261
91- 100 -1.6962 -1.6768 -1.5950 -1.5358 -1.4921 -1.4829 -1.4784 -1.4666 -1.4379 -1.4016
101- 110 -1.3732 -1.3642 -1.3521 -1.3378 -1.3105 -1.2961 -1.2855 -1.2319 -1.2253 -1.1977
111- 120 -1.1811 -1.1664 -1.1591 -1.1431 -1.1085 -1.0870 -1.0631 -1.0581 -1.0334 -1.0202
121- 130 -1.0066 -0.9927 -0.9750 -0.9666 -0.9565 -0.9409 -0.9245 -0.9216 -0.9189 -0.9070
131- 140 -0.9011 -0.8827 -0.8741 -0.8607 -0.8462 -0.8428 -0.8364 -0.8268 -0.8235 -0.8065
141- 150 -0.8049 -0.7829 -0.7810 -0.7734 -0.7694 -0.7639 -0.7621 -0.7578 -0.7448 -0.7419
151- 160 -0.7310 -0.7293 -0.7245 -0.7161 -0.7123 -0.7042 -0.6954 -0.6922 -0.6833 -0.6822
161- 170 -0.6773 -0.6688 -0.6622 -0.6567 -0.6561 -0.6543 -0.6425 -0.6303 -0.6264 -0.6241
171- 180 -0.6210 -0.6171 -0.6156 -0.6093 -0.6080 -0.6040 -0.5999 -0.5953 -0.5942 -0.5896
181- 190 -0.5874 -0.5839 -0.5812 -0.5782 -0.5750 -0.5719 -0.5708 -0.5692 -0.5665 -0.5635
191- 200 -0.5591 -0.5585 -0.5572 -0.5548 -0.5536 -0.5515 -0.5480 -0.5438 -0.5418 -0.5403
201- 210 -0.5363 -0.5342 -0.5309 -0.5133 -0.5126 -0.5033 -0.5028 -0.4965 -0.4958 -0.4936
211- 220 -0.4902 -0.4898 -0.4897 -0.4893 -0.4888 -0.4886 -0.4879 -0.4858 -0.4833 -0.4813
221- 230 -0.4766 -0.4714 -0.4695 -0.4670 -0.4608 -0.4573 -0.4536 -0.4495 -0.4467 -0.4404
231- 240 -0.4347 -0.4219 -0.4114 -0.4105 -0.3935 -0.3786 -0.3761 -0.3587 -0.3528 -0.3394
241- 250 -0.3329 -0.3318 -0.3108 -0.3099 -0.3079 -0.3031 -0.2945 -0.2909 -0.2850 -0.2674
251- 260 -0.2600 -0.2542 -0.2461 -0.2427 -0.2385 -0.2353 -0.2349 -0.2305 -0.2292 -0.2213
261- 270 -0.2086 -0.2039 -0.2023 -0.2003 -0.1992 -0.1975 -0.1905 -0.1888 -0.1862 -0.1848
271- 280 -0.1844 -0.1719 -0.1717 -0.1714 -0.1689 -0.1667 -0.1649 -0.1644 -0.1644 -0.1639
281- 290 -0.1619 -0.1611 -0.1605 -0.1576 -0.1552 -0.1544 -0.1500 -0.1491 -0.1489 -0.1475
291- 300 -0.1468 -0.1464 -0.1453 -0.1442 -0.1437 -0.1427 -0.1421 -0.1409 -0.1405 -0.1401
301- 310 -0.1401 -0.1394 -0.1388 -0.1383 -0.1380 -0.1376 -0.1370 -0.1366 -0.1361 -0.1356
311- 320 -0.1354 -0.1350 -0.1344 -0.1336 -0.1333 -0.1322 -0.1301 -0.1297 -0.1294 -0.1290
321- 330 -0.1286 -0.1272 -0.1271 -0.1269 -0.1255 -0.1239 -0.1236 -0.1233 -0.1222 -0.1214
331- 340 -0.1200 -0.1198 -0.1174 -0.1165 -0.1158 -0.1148 -0.1146 -0.1141 -0.1125 -0.1098
341- 350 -0.1086 -0.1084 -0.1083 -0.1061 -0.1001 -0.0975 -0.0966 -0.0959 -0.0958 -0.0547
351- 360 3.3839 3.3869 3.4066 3.4110 3.4452 3.4565 3.4649 3.4940 3.5016 3.5145
361- 370 3.5159 3.5343 3.5378 3.5571 3.5646 3.5762 3.5775 3.5948 3.6017 3.6188
371- 380 3.6256 3.6371 3.6533 3.6684 3.6737 3.6807 3.6881 3.7010 3.7200 3.7401
381- 390 3.7647 3.7705 3.7787 3.7902 3.8086 3.8263 3.8405 3.8720 3.8891 3.9001
391- 400 3.9072 3.9100 3.9170 3.9493 3.9730 3.9751 3.9843 3.9939 4.0001 4.0129
401- 410 4.0263 4.0467 4.0624 4.0870 4.1033 4.1143 4.1182 4.1214 4.1311 4.1551
411- 420 4.1623 4.1814 4.1875 4.2067 4.2133 4.2596 4.2653 4.3027 4.3042 4.3116
421- 430 4.3299 4.3463 4.3573 4.3741 4.3799 4.3887 4.3992 4.4023 4.4073 4.4130
431- 440 4.4291 4.4320 4.4331 4.4485 4.4512 4.4601 4.4673 4.4703 4.4830 4.4874
441- 450 4.4922 4.5077 4.5162 4.5188 4.5231 4.5337 4.5412 4.5499 4.5544 4.5603
451- 460 4.5690 4.5798 4.5822 4.5843 4.5943 4.6036 4.6096 4.6221 4.6257 4.6334
461- 470 4.6441 4.6539 4.6587 4.6706 4.6830 4.6857 4.6936 4.7036 4.7176 4.7275
471- 480 4.7396 4.7501 4.7599 4.7646 4.7708 4.7732 4.7803 4.7860 4.7942 4.8029
481- 490 4.8088 4.8138 4.8169 4.8201 4.8211 4.8275 4.8359 4.8391 4.8487 4.8528
491- 500 4.8621 4.8720 4.8783 4.8800 4.8898 4.8969 4.9073 4.9112 4.9177 4.9262
501- 510 4.9351 4.9382 4.9449 4.9546 4.9584 4.9626 4.9668 4.9688 4.9827 4.9874
511- 512 4.9898 4.9989
++ Molecular orbitals:
-------------------
Title: Start orbitals (virtuals shifted)
Molecular orbitals for symmetry species 1: a
Basis set list:
1 DY1 1s 204 N14 4py 407 O4 3s 610 C22 2pz 813 C61 2px
2 DY1 2s 205 N14 2pz 408 O4 4s 611 C22 3pz 814 C61 3px
3 DY1 3s 206 N14 3pz 409 O4 2px 612 C24 1s 815 C61 2py
4 DY1 4s 207 N14 4pz 410 O4 3px 613 C24 2s 816 C61 3py
5 DY1 5s 208 N14 3d2- 411 O4 4px 614 C24 3s 817 C61 2pz
6 DY1 6s 209 N14 4d2- 412 O4 2py 615 C24 2px 818 C61 3pz
7 DY1 7s 210 N14 3d1- 413 O4 3py 616 C24 3px 819 C63 1s
8 DY1 8s 211 N14 4d1- 414 O4 4py 617 C24 2py 820 C63 2s
9 DY1 2px 212 N14 3d0 415 O4 2pz 618 C24 3py 821 C63 3s
10 DY1 3px 213 N14 4d0 416 O4 3pz 619 C24 2pz 822 C63 2px
11 DY1 4px 214 N14 3d1+ 417 O4 4pz 620 C24 3pz 823 C63 3px
12 DY1 5px 215 N14 4d1+ 418 O4 3d2- 621 C26 1s 824 C63 2py
13 DY1 6px 216 N14 3d2+ 419 O4 4d2- 622 C26 2s 825 C63 3py
14 DY1 7px 217 N14 4d2+ 420 O4 3d1- 623 C26 3s 826 C63 2pz
15 DY1 8px 218 N14 4f3- 421 O4 4d1- 624 C26 2px 827 C63 3pz
16 DY1 2py 219 N14 4f2- 422 O4 3d0 625 C26 3px 828 C65 1s
17 DY1 3py 220 N14 4f1- 423 O4 4d0 626 C26 2py 829 C65 2s
18 DY1 4py 221 N14 4f0 424 O4 3d1+ 627 C26 3py 830 C65 3s
19 DY1 5py 222 N14 4f1+ 425 O4 4d1+ 628 C26 2pz 831 C65 2px
20 DY1 6py 223 N14 4f2+ 426 O4 3d2+ 629 C26 3pz 832 C65 3px
21 DY1 7py 224 N14 4f3+ 427 O4 4d2+ 630 C28 1s 833 C65 2py
22 DY1 8py 225 N15 1s 428 O4 4f3- 631 C28 2s 834 C65 3py
23 DY1 2pz 226 N15 2s 429 O4 4f2- 632 C28 3s 835 C65 2pz
24 DY1 3pz 227 N15 3s 430 O4 4f1- 633 C28 2px 836 C65 3pz
25 DY1 4pz 228 N15 4s 431 O4 4f0 634 C28 3px 837 C67 1s
26 DY1 5pz 229 N15 2px 432 O4 4f1+ 635 C28 2py 838 C67 2s
27 DY1 6pz 230 N15 3px 433 O4 4f2+ 636 C28 3py 839 C67 3s
28 DY1 7pz 231 N15 4px 434 O4 4f3+ 637 C28 2pz 840 C67 2px
29 DY1 8pz 232 N15 2py 435 O5 1s 638 C28 3pz 841 C67 3px
30 DY1 3d2- 233 N15 3py 436 O5 2s 639 C29 1s 842 C67 2py
31 DY1 4d2- 234 N15 4py 437 O5 3s 640 C29 2s 843 C67 3py
32 DY1 5d2- 235 N15 2pz 438 O5 4s 641 C29 3s 844 C67 2pz
33 DY1 6d2- 236 N15 3pz 439 O5 2px 642 C29 2px 845 C67 3pz
34 DY1 7d2- 237 N15 4pz 440 O5 3px 643 C29 3px 846 C68 1s
35 DY1 3d1- 238 N15 3d2- 441 O5 4px 644 C29 2py 847 C68 2s
36 DY1 4d1- 239 N15 4d2- 442 O5 2py 645 C29 3py 848 C68 3s
37 DY1 5d1- 240 N15 3d1- 443 O5 3py 646 C29 2pz 849 C68 2px
38 DY1 6d1- 241 N15 4d1- 444 O5 4py 647 C29 3pz 850 C68 3px
39 DY1 7d1- 242 N15 3d0 445 O5 2pz 648 C30 1s 851 C68 2py
40 DY1 3d0 243 N15 4d0 446 O5 3pz 649 C30 2s 852 C68 3py
41 DY1 4d0 244 N15 3d1+ 447 O5 4pz 650 C30 3s 853 C68 2pz
42 DY1 5d0 245 N15 4d1+ 448 O5 3d2- 651 C30 2px 854 C68 3pz
43 DY1 6d0 246 N15 3d2+ 449 O5 4d2- 652 C30 3px 855 C71 1s
44 DY1 7d0 247 N15 4d2+ 450 O5 3d1- 653 C30 2py 856 C71 2s
45 DY1 3d1+ 248 N15 4f3- 451 O5 4d1- 654 C30 3py 857 C71 3s
46 DY1 4d1+ 249 N15 4f2- 452 O5 3d0 655 C30 2pz 858 C71 2px
47 DY1 5d1+ 250 N15 4f1- 453 O5 4d0 656 C30 3pz 859 C71 3px
48 DY1 6d1+ 251 N15 4f0 454 O5 3d1+ 657 C32 1s 860 C71 2py
49 DY1 7d1+ 252 N15 4f1+ 455 O5 4d1+ 658 C32 2s 861 C71 3py
50 DY1 3d2+ 253 N15 4f2+ 456 O5 3d2+ 659 C32 3s 862 C71 2pz
51 DY1 4d2+ 254 N15 4f3+ 457 O5 4d2+ 660 C32 2px 863 C71 3pz
52 DY1 5d2+ 255 N16 1s 458 O5 4f3- 661 C32 3px 864 C72 1s
53 DY1 6d2+ 256 N16 2s 459 O5 4f2- 662 C32 2py 865 C72 2s
54 DY1 7d2+ 257 N16 3s 460 O5 4f1- 663 C32 3py 866 C72 3s
55 DY1 4f3- 258 N16 4s 461 O5 4f0 664 C32 2pz 867 C72 2px
56 DY1 5f3- 259 N16 2px 462 O5 4f1+ 665 C32 3pz 868 C72 3px
57 DY1 6f3- 260 N16 3px 463 O5 4f2+ 666 C34 1s 869 C72 2py
58 DY1 4f2- 261 N16 4px 464 O5 4f3+ 667 C34 2s 870 C72 3py
59 DY1 5f2- 262 N16 2py 465 O6 1s 668 C34 3s 871 C72 2pz
60 DY1 6f2- 263 N16 3py 466 O6 2s 669 C34 2px 872 C72 3pz
61 DY1 4f1- 264 N16 4py 467 O6 3s 670 C34 3px 873 C75 1s
62 DY1 5f1- 265 N16 2pz 468 O6 4s 671 C34 2py 874 C75 2s
63 DY1 6f1- 266 N16 3pz 469 O6 2px 672 C34 3py 875 C75 3s
64 DY1 4f0 267 N16 4pz 470 O6 3px 673 C34 2pz 876 C75 2px
65 DY1 5f0 268 N16 3d2- 471 O6 4px 674 C34 3pz 877 C75 3px
66 DY1 6f0 269 N16 4d2- 472 O6 2py 675 C36 1s 878 C75 2py
67 DY1 4f1+ 270 N16 3d1- 473 O6 3py 676 C36 2s 879 C75 3py
68 DY1 5f1+ 271 N16 4d1- 474 O6 4py 677 C36 3s 880 C75 2pz
69 DY1 6f1+ 272 N16 3d0 475 O6 2pz 678 C36 2px 881 C75 3pz
70 DY1 4f2+ 273 N16 4d0 476 O6 3pz 679 C36 3px 882 C76 1s
71 DY1 5f2+ 274 N16 3d1+ 477 O6 4pz 680 C36 2py 883 C76 2s
72 DY1 6f2+ 275 N16 4d1+ 478 O6 3d2- 681 C36 3py 884 C76 3s
73 DY1 4f3+ 276 N16 3d2+ 479 O6 4d2- 682 C36 2pz 885 C76 2px
74 DY1 5f3+ 277 N16 4d2+ 480 O6 3d1- 683 C36 3pz 886 C76 3px
75 DY1 6f3+ 278 N16 4f3- 481 O6 4d1- 684 C37 1s 887 C76 2py
76 DY1 5g4- 279 N16 4f2- 482 O6 3d0 685 C37 2s 888 C76 3py
77 DY1 6g4- 280 N16 4f1- 483 O6 4d0 686 C37 3s 889 C76 2pz
78 DY1 5g3- 281 N16 4f0 484 O6 3d1+ 687 C37 2px 890 C76 3pz
79 DY1 6g3- 282 N16 4f1+ 485 O6 4d1+ 688 C37 3px 891 C78 1s
80 DY1 5g2- 283 N16 4f2+ 486 O6 3d2+ 689 C37 2py 892 C78 2s
81 DY1 6g2- 284 N16 4f3+ 487 O6 4d2+ 690 C37 3py 893 C78 3s
82 DY1 5g1- 285 N17 1s 488 O6 4f3- 691 C37 2pz 894 C78 2px
83 DY1 6g1- 286 N17 2s 489 O6 4f2- 692 C37 3pz 895 C78 3px
84 DY1 5g0 287 N17 3s 490 O6 4f1- 693 C38 1s 896 C78 2py
85 DY1 6g0 288 N17 4s 491 O6 4f0 694 C38 2s 897 C78 3py
86 DY1 5g1+ 289 N17 2px 492 O6 4f1+ 695 C38 3s 898 C78 2pz
87 DY1 6g1+ 290 N17 3px 493 O6 4f2+ 696 C38 2px 899 C78 3pz
88 DY1 5g2+ 291 N17 4px 494 O6 4f3+ 697 C38 3px 900 C80 1s
89 DY1 6g2+ 292 N17 2py 495 O7 1s 698 C38 2py 901 C80 2s
90 DY1 5g3+ 293 N17 3py 496 O7 2s 699 C38 3py 902 C80 3s
91 DY1 6g3+ 294 N17 4py 497 O7 3s 700 C38 2pz 903 C80 2px
92 DY1 5g4+ 295 N17 2pz 498 O7 4s 701 C38 3pz 904 C80 3px
93 DY1 6g4+ 296 N17 3pz 499 O7 2px 702 C40 1s 905 C80 2py
94 DY1 6h5- 297 N17 4pz 500 O7 3px 703 C40 2s 906 C80 3py
95 DY1 6h4- 298 N17 3d2- 501 O7 4px 704 C40 3s 907 C80 2pz
96 DY1 6h3- 299 N17 4d2- 502 O7 2py 705 C40 2px 908 C80 3pz
97 DY1 6h2- 300 N17 3d1- 503 O7 3py 706 C40 3px 909 C82 1s
98 DY1 6h1- 301 N17 4d1- 504 O7 4py 707 C40 2py 910 C82 2s
99 DY1 6h0 302 N17 3d0 505 O7 2pz 708 C40 3py 911 C82 3s
100 DY1 6h1+ 303 N17 4d0 506 O7 3pz 709 C40 2pz 912 C82 2px
101 DY1 6h2+ 304 N17 3d1+ 507 O7 4pz 710 C40 3pz 913 C82 3px
102 DY1 6h3+ 305 N17 4d1+ 508 O7 3d2- 711 C42 1s 914 C82 2py
103 DY1 6h4+ 306 N17 3d2+ 509 O7 4d2- 712 C42 2s 915 C82 3py
104 DY1 6h5+ 307 N17 4d2+ 510 O7 3d1- 713 C42 3s 916 C82 2pz
105 N11 1s 308 N17 4f3- 511 O7 4d1- 714 C42 2px 917 C82 3pz
106 N11 2s 309 N17 4f2- 512 O7 3d0 715 C42 3px 918 C83 1s
107 N11 3s 310 N17 4f1- 513 O7 4d0 716 C42 2py 919 C83 2s
108 N11 4s 311 N17 4f0 514 O7 3d1+ 717 C42 3py 920 C83 3s
109 N11 2px 312 N17 4f1+ 515 O7 4d1+ 718 C42 2pz 921 C83 2px
110 N11 3px 313 N17 4f2+ 516 O7 3d2+ 719 C42 3pz 922 C83 3px
111 N11 4px 314 N17 4f3+ 517 O7 4d2+ 720 C44 1s 923 C83 2py
112 N11 2py 315 O92 1s 518 O7 4f3- 721 C44 2s 924 C83 3py
113 N11 3py 316 O92 2s 519 O7 4f2- 722 C44 3s 925 C83 2pz
114 N11 4py 317 O92 3s 520 O7 4f1- 723 C44 2px 926 C83 3pz
115 N11 2pz 318 O92 4s 521 O7 4f0 724 C44 3px 927 C84 1s
116 N11 3pz 319 O92 2px 522 O7 4f1+ 725 C44 2py 928 C84 2s
117 N11 4pz 320 O92 3px 523 O7 4f2+ 726 C44 3py 929 C84 3s
118 N11 3d2- 321 O92 4px 524 O7 4f3+ 727 C44 2pz 930 C84 2px
119 N11 4d2- 322 O92 2py 525 O8 1s 728 C44 3pz 931 C84 3px
120 N11 3d1- 323 O92 3py 526 O8 2s 729 C46 1s 932 C84 2py
121 N11 4d1- 324 O92 4py 527 O8 3s 730 C46 2s 933 C84 3py
122 N11 3d0 325 O92 2pz 528 O8 4s 731 C46 3s 934 C84 2pz
123 N11 4d0 326 O92 3pz 529 O8 2px 732 C46 2px 935 C84 3pz
124 N11 3d1+ 327 O92 4pz 530 O8 3px 733 C46 3px 936 C88 1s
125 N11 4d1+ 328 O92 3d2- 531 O8 4px 734 C46 2py 937 C88 2s
126 N11 3d2+ 329 O92 4d2- 532 O8 2py 735 C46 3py 938 C88 3s
127 N11 4d2+ 330 O92 3d1- 533 O8 3py 736 C46 2pz 939 C88 2px
128 N11 4f3- 331 O92 4d1- 534 O8 4py 737 C46 3pz 940 C88 3px
129 N11 4f2- 332 O92 3d0 535 O8 2pz 738 C47 1s 941 C88 2py
130 N11 4f1- 333 O92 4d0 536 O8 3pz 739 C47 2s 942 C88 3py
131 N11 4f0 334 O92 3d1+ 537 O8 4pz 740 C47 3s 943 C88 2pz
132 N11 4f1+ 335 O92 4d1+ 538 O8 3d2- 741 C47 2px 944 C88 3pz
133 N11 4f2+ 336 O92 3d2+ 539 O8 4d2- 742 C47 3px 945 H10 1s
134 N11 4f3+ 337 O92 4d2+ 540 O8 3d1- 743 C47 2py 946 H10 2s
135 N12 1s 338 O92 4f3- 541 O8 4d1- 744 C47 3py 947 H19 1s
136 N12 2s 339 O92 4f2- 542 O8 3d0 745 C47 2pz 948 H19 2s
137 N12 3s 340 O92 4f1- 543 O8 4d0 746 C47 3pz 949 H20 1s
138 N12 4s 341 O92 4f0 544 O8 3d1+ 747 C49 1s 950 H20 2s
139 N12 2px 342 O92 4f1+ 545 O8 4d1+ 748 C49 2s 951 H23 1s
140 N12 3px 343 O92 4f2+ 546 O8 3d2+ 749 C49 3s 952 H23 2s
141 N12 4px 344 O92 4f3+ 547 O8 4d2+ 750 C49 2px 953 H25 1s
142 N12 2py 345 O2 1s 548 O8 4f3- 751 C49 3px 954 H25 2s
143 N12 3py 346 O2 2s 549 O8 4f2- 752 C49 2py 955 H27 1s
144 N12 4py 347 O2 3s 550 O8 4f1- 753 C49 3py 956 H27 2s
145 N12 2pz 348 O2 4s 551 O8 4f0 754 C49 2pz 957 H31 1s
146 N12 3pz 349 O2 2px 552 O8 4f1+ 755 C49 3pz 958 H31 2s
147 N12 4pz 350 O2 3px 553 O8 4f2+ 756 C50 1s 959 H33 1s
148 N12 3d2- 351 O2 4px 554 O8 4f3+ 757 C50 2s 960 H33 2s
149 N12 4d2- 352 O2 2py 555 O9 1s 758 C50 3s 961 H35 1s
150 N12 3d1- 353 O2 3py 556 O9 2s 759 C50 2px 962 H35 2s
151 N12 4d1- 354 O2 4py 557 O9 3s 760 C50 3px 963 H39 1s
152 N12 3d0 355 O2 2pz 558 O9 4s 761 C50 2py 964 H39 2s
153 N12 4d0 356 O2 3pz 559 O9 2px 762 C50 3py 965 H41 1s
154 N12 3d1+ 357 O2 4pz 560 O9 3px 763 C50 2pz 966 H41 2s
155 N12 4d1+ 358 O2 3d2- 561 O9 4px 764 C50 3pz 967 H43 1s
156 N12 3d2+ 359 O2 4d2- 562 O9 2py 765 C52 1s 968 H43 2s
157 N12 4d2+ 360 O2 3d1- 563 O9 3py 766 C52 2s 969 H45 1s
158 N12 4f3- 361 O2 4d1- 564 O9 4py 767 C52 3s 970 H45 2s
159 N12 4f2- 362 O2 3d0 565 O9 2pz 768 C52 2px 971 H48 1s
160 N12 4f1- 363 O2 4d0 566 O9 3pz 769 C52 3px 972 H48 2s
161 N12 4f0 364 O2 3d1+ 567 O9 4pz 770 C52 2py 973 H51 1s
162 N12 4f1+ 365 O2 4d1+ 568 O9 3d2- 771 C52 3py 974 H51 2s
163 N12 4f2+ 366 O2 3d2+ 569 O9 4d2- 772 C52 2pz 975 H54 1s
164 N12 4f3+ 367 O2 4d2+ 570 O9 3d1- 773 C52 3pz 976 H54 2s
165 N13 1s 368 O2 4f3- 571 O9 4d1- 774 C53 1s 977 H55 1s
166 N13 2s 369 O2 4f2- 572 O9 3d0 775 C53 2s 978 H55 2s
167 N13 3s 370 O2 4f1- 573 O9 4d0 776 C53 3s 979 H57 1s
168 N13 4s 371 O2 4f0 574 O9 3d1+ 777 C53 2px 980 H57 2s
169 N13 2px 372 O2 4f1+ 575 O9 4d1+ 778 C53 3px 981 H60 1s
170 N13 3px 373 O2 4f2+ 576 O9 3d2+ 779 C53 2py 982 H60 2s
171 N13 4px 374 O2 4f3+ 577 O9 4d2+ 780 C53 3py 983 H62 1s
172 N13 2py 375 O3 1s 578 O9 4f3- 781 C53 2pz 984 H62 2s
173 N13 3py 376 O3 2s 579 O9 4f2- 782 C53 3pz 985 H64 1s
174 N13 4py 377 O3 3s 580 O9 4f1- 783 C56 1s 986 H64 2s
175 N13 2pz 378 O3 4s 581 O9 4f0 784 C56 2s 987 H66 1s
176 N13 3pz 379 O3 2px 582 O9 4f1+ 785 C56 3s 988 H66 2s
177 N13 4pz 380 O3 3px 583 O9 4f2+ 786 C56 2px 989 H69 1s
178 N13 3d2- 381 O3 4px 584 O9 4f3+ 787 C56 3px 990 H69 2s
179 N13 4d2- 382 O3 2py 585 C18 1s 788 C56 2py 991 H70 1s
180 N13 3d1- 383 O3 3py 586 C18 2s 789 C56 3py 992 H70 2s
181 N13 4d1- 384 O3 4py 587 C18 3s 790 C56 2pz 993 H73 1s
182 N13 3d0 385 O3 2pz 588 C18 2px 791 C56 3pz 994 H73 2s
183 N13 4d0 386 O3 3pz 589 C18 3px 792 C58 1s 995 H74 1s
184 N13 3d1+ 387 O3 4pz 590 C18 2py 793 C58 2s 996 H74 2s
185 N13 4d1+ 388 O3 3d2- 591 C18 3py 794 C58 3s 997 H77 1s
186 N13 3d2+ 389 O3 4d2- 592 C18 2pz 795 C58 2px 998 H77 2s
187 N13 4d2+ 390 O3 3d1- 593 C18 3pz 796 C58 3px 999 H79 1s
188 N13 4f3- 391 O3 4d1- 594 C21 1s 797 C58 2py 1000 H79 2s
189 N13 4f2- 392 O3 3d0 595 C21 2s 798 C58 3py 1001 H81 1s
190 N13 4f1- 393 O3 4d0 596 C21 3s 799 C58 2pz 1002 H81 2s
191 N13 4f0 394 O3 3d1+ 597 C21 2px 800 C58 3pz 1003 H85 1s
192 N13 4f1+ 395 O3 4d1+ 598 C21 3px 801 C59 1s 1004 H85 2s
193 N13 4f2+ 396 O3 3d2+ 599 C21 2py 802 C59 2s 1005 H86 1s
194 N13 4f3+ 397 O3 4d2+ 600 C21 3py 803 C59 3s 1006 H86 2s
195 N14 1s 398 O3 4f3- 601 C21 2pz 804 C59 2px 1007 H87 1s
196 N14 2s 399 O3 4f2- 602 C21 3pz 805 C59 3px 1008 H87 2s
197 N14 3s 400 O3 4f1- 603 C22 1s 806 C59 2py 1009 H89 1s
198 N14 4s 401 O3 4f0 604 C22 2s 807 C59 3py 1010 H89 2s
199 N14 2px 402 O3 4f1+ 605 C22 3s 808 C59 2pz 1011 H90 1s
200 N14 3px 403 O3 4f2+ 606 C22 2px 809 C59 3pz 1012 H90 2s
201 N14 4px 404 O3 4f3+ 607 C22 3px 810 C61 1s 1013 H91 1s
202 N14 2py 405 O4 1s 608 C22 2py 811 C61 2s 1014 H91 2s
203 N14 3py 406 O4 2s 609 C22 3py 812 C61 3s
Index Energy Occupation Coefficients ...
1-1983.7591 2.0000 1 DY1 1s ( 1.000),
2 -335.0431 2.0000 2 DY1 2s ( 1.000),
3 -297.8573 2.0000 23 DY1 2pz ( 0.903),
4 -297.8573 2.0000 9 DY1 2px ( 0.881),
5 -297.8573 2.0000 16 DY1 2py ( 0.978),
6 -76.4890 2.0000 3 DY1 3s ( 1.000),
7 -64.7677 2.0000 24 DY1 3pz ( 0.900),
8 -64.7677 2.0000 10 DY1 3px ( 0.878),
9 -64.7677 2.0000 17 DY1 3py ( 0.978),
10 -49.3198 2.0000 40 DY1 3d0 ( 0.886),
11 -49.3198 2.0000 30 DY1 3d2- (-0.783), 40 DY1 3d0 ( 0.444),
12 -49.3198 2.0000 35 DY1 3d1- (-0.683), 50 DY1 3d2+ ( 0.640),
13 -49.3198 2.0000 30 DY1 3d2- ( 0.435), 35 DY1 3d1- ( 0.456), 45 DY1 3d1+ ( 0.643), 50 DY1 3d2+ ( 0.428),
14 -49.3198 2.0000 35 DY1 3d1- ( 0.570), 45 DY1 3d1+ (-0.690), 50 DY1 3d2+ ( 0.441),
15 -20.6882 2.0000 435 O5 1s ( 0.422), 465 O6 1s ( 0.414), 495 O7 1s ( 0.486), 525 O8 1s ( 0.513),
555 O9 1s ( 0.389),
16 -20.6881 2.0000 435 O5 1s ( 0.590), 465 O6 1s ( 0.486), 495 O7 1s (-0.501), 525 O8 1s (-0.406),
17 -20.6877 2.0000 435 O5 1s (-0.373), 495 O7 1s (-0.538), 555 O9 1s ( 0.721),
18 -20.6876 2.0000 375 O3 1s ( 0.802), 405 O4 1s ( 0.540),
19 -20.6876 2.0000 375 O3 1s (-0.561), 405 O4 1s ( 0.810),
20 -20.6874 2.0000 435 O5 1s (-0.567), 465 O6 1s ( 0.707),
21 -20.6873 2.0000 495 O7 1s ( 0.384), 525 O8 1s (-0.652), 555 O9 1s ( 0.569),
22 -20.6869 2.0000 315 O92 1s ( 0.640), 345 O2 1s ( 0.723),
23 -20.6866 2.0000 315 O92 1s (-0.733), 345 O2 1s ( 0.660),
24 -16.0116 2.0000 4 DY1 4s ( 1.000),
25 -15.6448 2.0000 105 N11 1s ( 0.289), 135 N12 1s ( 0.288), 165 N13 1s ( 0.385), 195 N14 1s ( 0.401),
225 N15 1s ( 0.490), 255 N16 1s ( 0.428), 285 N17 1s ( 0.317),
26 -15.6429 2.0000 105 N11 1s (-0.608), 135 N12 1s (-0.430), 225 N15 1s ( 0.376), 255 N16 1s ( 0.465),
27 -15.6422 2.0000 105 N11 1s (-0.527), 165 N13 1s ( 0.412), 255 N16 1s (-0.446), 285 N17 1s ( 0.517),
28 -15.6417 2.0000 195 N14 1s (-0.765), 285 N17 1s ( 0.559),
29 -15.6406 2.0000 225 N15 1s (-0.693), 255 N16 1s ( 0.510),
30 -15.6405 2.0000 105 N11 1s (-0.485), 135 N12 1s ( 0.727),
31 -15.6396 2.0000 165 N13 1s (-0.773),
32 -12.0417 2.0000 11 DY1 4px (-0.476), 25 DY1 4pz ( 0.876),
33 -12.0417 2.0000 11 DY1 4px ( 0.854), 25 DY1 4pz ( 0.482),
34 -12.0417 2.0000 18 DY1 4py ( 0.977),
35 -11.3668 2.0000 729 C46 1s ( 0.212), 738 C47 1s ( 0.287), 747 C49 1s ( 0.372), 756 C50 1s ( 0.335),
765 C52 1s ( 0.364), 774 C53 1s ( 0.231), 783 C56 1s ( 0.284), 792 C58 1s ( 0.220),
837 C67 1s ( 0.206), 846 C68 1s ( 0.238), 855 C71 1s ( 0.210),
36 -11.3616 2.0000 594 C21 1s ( 0.168), 603 C22 1s ( 0.186), 612 C24 1s ( 0.179), 621 C26 1s ( 0.162),
630 C28 1s ( 0.176), 711 C42 1s (-0.161), 720 C44 1s (-0.177), 729 C46 1s (-0.168),
792 C58 1s ( 0.256), 801 C59 1s ( 0.287), 810 C61 1s ( 0.282), 819 C63 1s ( 0.260),
828 C65 1s ( 0.203), 873 C75 1s (-0.211), 882 C76 1s (-0.236), 891 C78 1s (-0.239),
900 C80 1s (-0.233), 909 C82 1s (-0.201),
37 -11.3615 2.0000 630 C28 1s ( 0.194), 873 C75 1s ( 0.309), 882 C76 1s ( 0.359), 891 C78 1s ( 0.371),
900 C80 1s ( 0.366), 909 C82 1s ( 0.320),
38 -11.3610 2.0000 594 C21 1s ( 0.233), 603 C22 1s ( 0.272), 612 C24 1s ( 0.268), 621 C26 1s ( 0.245),
630 C28 1s ( 0.263), 639 C29 1s ( 0.215), 648 C30 1s ( 0.162), 657 C32 1s ( 0.144),
693 C38 1s ( 0.142), 702 C40 1s ( 0.213), 711 C42 1s ( 0.245), 720 C44 1s ( 0.255),
729 C46 1s ( 0.227), 792 C58 1s (-0.189), 801 C59 1s (-0.206), 810 C61 1s (-0.197),
819 C63 1s (-0.175),
39 -11.3593 2.0000 693 C38 1s ( 0.215), 702 C40 1s ( 0.332), 711 C42 1s ( 0.369), 720 C44 1s ( 0.332),
729 C46 1s ( 0.228), 756 C50 1s (-0.200), 765 C52 1s (-0.193), 801 C59 1s ( 0.259),
810 C61 1s ( 0.304), 819 C63 1s ( 0.289), 828 C65 1s ( 0.212),
40 -11.3584 2.0000 594 C21 1s (-0.281), 603 C22 1s (-0.320), 612 C24 1s (-0.283), 639 C29 1s ( 0.265),
648 C30 1s ( 0.325), 657 C32 1s ( 0.404), 666 C34 1s ( 0.376), 675 C36 1s ( 0.380),
41 -11.3533 2.0000 702 C40 1s ( 0.228), 711 C42 1s ( 0.202), 738 C47 1s (-0.241), 747 C49 1s (-0.346),
765 C52 1s ( 0.347), 774 C53 1s ( 0.204), 783 C56 1s ( 0.264), 810 C61 1s (-0.187),
819 C63 1s (-0.234), 837 C67 1s ( 0.362), 846 C68 1s (-0.221), 855 C71 1s (-0.354),
42 -11.3512 2.0000 864 C72 1s (-0.347), 873 C75 1s (-0.393), 882 C76 1s (-0.273), 900 C80 1s ( 0.256),
909 C82 1s ( 0.393), 918 C83 1s ( 0.412),
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630 C28 1s (-0.351), 639 C29 1s (-0.333), 666 C34 1s ( 0.197), 675 C36 1s ( 0.329),
684 C37 1s ( 0.343), 864 C72 1s ( 0.180), 873 C75 1s ( 0.216), 909 C82 1s (-0.216),
918 C83 1s (-0.221),
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675 C36 1s ( 0.247), 684 C37 1s ( 0.378), 729 C46 1s (-0.208), 738 C47 1s (-0.200),
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675 C36 1s (-0.197), 684 C37 1s (-0.378), 864 C72 1s ( 0.234), 891 C78 1s (-0.230),
918 C83 1s ( 0.274),
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891 C78 1s (-0.373), 918 C83 1s ( 0.406),
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738 C47 1s ( 0.197), 792 C58 1s (-0.260), 801 C59 1s (-0.262), 819 C63 1s ( 0.245),
828 C65 1s ( 0.262), 837 C67 1s ( 0.216), 855 C71 1s (-0.319),
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639 C29 1s ( 0.295), 657 C32 1s (-0.282), 684 C37 1s ( 0.220), 702 C40 1s ( 0.223),
720 C44 1s (-0.216), 729 C46 1s (-0.206),
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50 -11.3408 2.0000 774 C53 1s (-0.283), 783 C56 1s ( 0.291), 792 C58 1s ( 0.233), 801 C59 1s (-0.261),
810 C61 1s (-0.401), 828 C65 1s ( 0.434), 846 C68 1s (-0.226), 855 C71 1s ( 0.325),
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738 C47 1s ( 0.354), 774 C53 1s (-0.209), 855 C71 1s (-0.316), 936 C88 1s ( 0.256),
52 -11.3395 2.0000 756 C50 1s (-0.293), 846 C68 1s ( 0.374), 882 C76 1s (-0.307), 900 C80 1s ( 0.313),
918 C83 1s (-0.294), 936 C88 1s ( 0.488),
53 -11.3387 2.0000 693 C38 1s ( 0.295), 711 C42 1s (-0.296), 729 C46 1s ( 0.207), 756 C50 1s (-0.307),
774 C53 1s ( 0.276), 855 C71 1s ( 0.351), 927 C84 1s ( 0.303), 936 C88 1s (-0.406),
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639 C29 1s (-0.285), 648 C30 1s (-0.383), 666 C34 1s ( 0.393), 684 C37 1s (-0.347),
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873 C75 1s (-0.223), 882 C76 1s ( 0.324), 891 C78 1s ( 0.259), 900 C80 1s (-0.299),
909 C82 1s (-0.248), 918 C83 1s ( 0.388),
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936 C88 1s ( 0.463),
57 -11.3360 2.0000 585 C18 1s ( 0.315), 603 C22 1s (-0.297), 621 C26 1s ( 0.291), 639 C29 1s (-0.256),
657 C32 1s ( 0.324), 666 C34 1s (-0.207), 675 C36 1s (-0.351), 684 C37 1s ( 0.414),
58 -11.3355 2.0000 927 C84 1s ( 0.828),
59 -11.3350 2.0000 594 C21 1s ( 0.197), 612 C24 1s (-0.193), 630 C28 1s ( 0.182), 639 C29 1s (-0.227),
657 C32 1s ( 0.247), 675 C36 1s (-0.224), 684 C37 1s ( 0.196), 738 C47 1s (-0.188),
756 C50 1s ( 0.362), 783 C56 1s (-0.354), 801 C59 1s ( 0.242), 810 C61 1s (-0.216),
819 C63 1s (-0.209), 828 C65 1s ( 0.261),
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783 C56 1s (-0.347), 801 C59 1s ( 0.255), 819 C63 1s (-0.215), 828 C65 1s ( 0.246),
846 C68 1s (-0.233),
61 -11.3337 2.0000 864 C72 1s ( 0.501), 873 C75 1s (-0.252), 891 C78 1s ( 0.395), 909 C82 1s (-0.414),
918 C83 1s ( 0.313),
62 -11.3334 2.0000 585 C18 1s (-0.451), 603 C22 1s ( 0.257), 612 C24 1s (-0.295), 630 C28 1s ( 0.303),
738 C47 1s ( 0.302),
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648 C30 1s (-0.285), 666 C34 1s ( 0.190), 675 C36 1s (-0.243), 792 C58 1s (-0.369),
801 C59 1s ( 0.237), 819 C63 1s (-0.306), 828 C65 1s ( 0.290),
64 -11.3300 2.0000 585 C18 1s ( 0.237), 594 C21 1s (-0.287), 621 C26 1s (-0.224), 648 C30 1s (-0.272),
666 C34 1s ( 0.200), 675 C36 1s (-0.236), 765 C52 1s (-0.248), 783 C56 1s (-0.197),
792 C58 1s ( 0.339), 801 C59 1s (-0.197), 819 C63 1s ( 0.282), 828 C65 1s (-0.260),
65 -11.3296 2.0000 693 C38 1s ( 0.457), 702 C40 1s (-0.361), 720 C44 1s ( 0.355), 729 C46 1s (-0.493),
747 C49 1s ( 0.269),
66 -11.3292 2.0000 864 C72 1s ( 0.370), 873 C75 1s (-0.525), 882 C76 1s ( 0.312), 900 C80 1s (-0.387),
909 C82 1s ( 0.485),
67 -11.3281 2.0000 585 C18 1s ( 0.216), 594 C21 1s (-0.404), 603 C22 1s ( 0.378), 612 C24 1s (-0.208),
630 C28 1s ( 0.321), 639 C29 1s (-0.377), 648 C30 1s ( 0.248), 666 C34 1s (-0.357),
675 C36 1s ( 0.341),
68 -11.3273 2.0000 702 C40 1s (-0.241), 711 C42 1s ( 0.212), 738 C47 1s ( 0.274), 747 C49 1s (-0.352),
765 C52 1s ( 0.416), 783 C56 1s (-0.254), 801 C59 1s ( 0.213), 810 C61 1s (-0.327),
819 C63 1s ( 0.304),
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747 C49 1s (-0.201), 792 C58 1s ( 0.229), 801 C59 1s (-0.362), 810 C61 1s ( 0.389),
819 C63 1s (-0.322),
70 -11.3267 2.0000 873 C75 1s (-0.301), 882 C76 1s ( 0.497), 891 C78 1s (-0.545), 900 C80 1s ( 0.479),
71 -11.3265 2.0000 702 C40 1s (-0.280), 711 C42 1s ( 0.335), 720 C44 1s (-0.347), 729 C46 1s ( 0.294),
738 C47 1s (-0.250), 747 C49 1s ( 0.214), 765 C52 1s (-0.273), 783 C56 1s ( 0.271),
792 C58 1s (-0.272), 801 C59 1s ( 0.285), 810 C61 1s (-0.255), 819 C63 1s ( 0.198),
72 -11.3263 2.0000 603 C22 1s ( 0.334), 612 C24 1s (-0.428), 621 C26 1s ( 0.460), 630 C28 1s (-0.240),
657 C32 1s (-0.315), 666 C34 1s ( 0.375), 675 C36 1s (-0.232),
73 -11.3261 2.0000 738 C47 1s ( 0.264), 747 C49 1s (-0.487), 756 C50 1s ( 0.356), 765 C52 1s (-0.466),
74 -11.3254 2.0000 612 C24 1s ( 0.251), 621 C26 1s (-0.362), 630 C28 1s ( 0.297), 639 C29 1s (-0.331),
648 C30 1s ( 0.486), 657 C32 1s (-0.414), 666 C34 1s ( 0.375),
75 -6.4496 2.0000 41 DY1 4d0 ( 0.880),
76 -6.4495 2.0000 31 DY1 4d2- (-0.806), 41 DY1 4d0 ( 0.455),
77 -6.4495 2.0000 36 DY1 4d1- (-0.700), 51 DY1 4d2+ ( 0.633),
78 -6.4495 2.0000 31 DY1 4d2- ( 0.394), 36 DY1 4d1- ( 0.364), 46 DY1 4d1+ ( 0.724), 51 DY1 4d2+ ( 0.424),
79 -6.4495 2.0000 36 DY1 4d1- ( 0.613), 46 DY1 4d1+ (-0.618), 51 DY1 4d2+ ( 0.487),
80 -2.3239 2.0000 5 DY1 5s ( 0.689),
81 -2.1833 2.0000 5 DY1 5s (-0.579),
82 -1.9595 2.0000 106 N11 2s ( 0.125), 136 N12 2s ( 0.162), 166 N13 2s (-0.166), 196 N14 2s (-0.110),
226 N15 2s (-0.136), 556 O9 2s ( 0.099), 586 C18 2s (-0.143), 595 C21 2s (-0.129),
784 C56 2s (-0.106), 793 C58 2s (-0.114), 847 C68 2s ( 0.110), 865 C72 2s ( 0.124),
874 C75 2s ( 0.117),
83 -1.9518 2.0000 436 O5 2s (-0.146), 466 O6 2s (-0.186), 496 O7 2s ( 0.202), 526 O8 2s ( 0.251),
730 C46 2s (-0.137), 838 C67 2s ( 0.180), 856 C71 2s (-0.135),
84 -1.9308 2.0000 5 DY1 5s (-0.328), 106 N11 2s ( 0.178),
85 -1.8693 2.0000 256 N16 2s ( 0.245), 346 O2 2s ( 0.143), 376 O3 2s ( 0.125), 436 O5 2s ( 0.146),
466 O6 2s ( 0.208), 640 C29 2s ( 0.164), 676 C36 2s ( 0.184), 685 C37 2s ( 0.135),
856 C71 2s ( 0.123),
86 -1.8443 2.0000 316 O92 2s ( 0.160), 406 O4 2s ( 0.151), 496 O7 2s ( 0.153), 526 O8 2s ( 0.294),
910 C82 2s ( 0.152),
87 -1.8182 2.0000 196 N14 2s ( 0.216), 436 O5 2s ( 0.152), 466 O6 2s ( 0.224), 793 C58 2s ( 0.165),
802 C59 2s ( 0.151), 811 C61 2s ( 0.147), 820 C63 2s ( 0.148), 829 C65 2s ( 0.161),
856 C71 2s ( 0.115),
88 -1.8040 2.0000 226 N15 2s ( 0.202), 286 N17 2s (-0.148), 346 O2 2s (-0.144), 376 O3 2s (-0.140),
466 O6 2s ( 0.133), 595 C21 2s ( 0.161), 604 C22 2s ( 0.146), 613 C24 2s ( 0.131),
622 C26 2s ( 0.118), 631 C28 2s ( 0.134), 676 C36 2s (-0.111), 685 C37 2s (-0.124),
712 C42 2s (-0.101), 721 C44 2s (-0.106), 730 C46 2s (-0.125),
89 -1.7691 2.0000 136 N12 2s ( 0.101), 166 N13 2s (-0.149), 226 N15 2s ( 0.087), 286 N17 2s ( 0.130),
316 O92 2s (-0.145), 406 O4 2s (-0.162), 436 O5 2s ( 0.110), 496 O7 2s ( 0.139),
526 O8 2s ( 0.132), 556 O9 2s (-0.092), 694 C38 2s ( 0.100), 703 C40 2s ( 0.110),
712 C42 2s ( 0.117), 721 C44 2s ( 0.110), 730 C46 2s ( 0.088), 757 C50 2s (-0.090),
784 C56 2s (-0.099), 865 C72 2s ( 0.093), 919 C83 2s (-0.126),
90 -1.7261 2.0000 316 O92 2s (-0.253), 346 O2 2s ( 0.186), 376 O3 2s ( 0.194), 406 O4 2s (-0.265),
556 O9 2s (-0.177), 685 C37 2s ( 0.136), 919 C83 2s (-0.184),
91 -1.6962 2.0000 346 O2 2s ( 0.295), 376 O3 2s ( 0.328), 685 C37 2s ( 0.210),
92 -1.6768 2.0000 406 O4 2s (-0.202), 556 O9 2s ( 0.389),
93 -1.5950 2.0000 466 O6 2s (-0.224), 496 O7 2s (-0.178), 526 O8 2s ( 0.252), 766 C52 2s (-0.143),
775 C53 2s (-0.131), 847 C68 2s ( 0.132), 937 C88 2s ( 0.159),
94 -1.5358 2.0000 436 O5 2s (-0.227), 466 O6 2s ( 0.249), 496 O7 2s (-0.230), 556 O9 2s ( 0.224),
748 C49 2s (-0.128), 865 C72 2s ( 0.154),
95 -1.4921 2.0000 436 O5 2s ( 0.350), 556 O9 2s ( 0.226),
96 -1.4829 2.0000 406 O4 2s ( 0.221), 496 O7 2s (-0.426),
97 -1.4784 2.0000 316 O92 2s (-0.292), 406 O4 2s ( 0.352), 436 O5 2s (-0.289),
98 -1.4666 2.0000 19 DY1 5py ( 0.181), 346 O2 2s (-0.280), 376 O3 2s ( 0.322), 406 O4 2s (-0.167),
436 O5 2s (-0.169),
99 -1.4379 2.0000 12 DY1 5px ( 0.243), 226 N15 2s (-0.195), 346 O2 2s ( 0.273), 376 O3 2s (-0.350),
604 C22 2s ( 0.189), 613 C24 2s ( 0.188),
100 -1.4016 2.0000 196 N14 2s (-0.187), 406 O4 2s ( 0.250), 496 O7 2s ( 0.156), 802 C59 2s ( 0.157),
811 C61 2s ( 0.131), 865 C72 2s ( 0.130),
101 -1.3732 2.0000 19 DY1 5py (-0.153), 26 DY1 5pz (-0.163), 106 N11 2s (-0.182), 196 N14 2s (-0.200),
256 N16 2s ( 0.107), 316 O92 2s ( 0.205), 406 O4 2s (-0.145), 556 O9 2s (-0.133),
811 C61 2s ( 0.156), 892 C78 2s ( 0.171), 901 C80 2s ( 0.107),
102 -1.3642 2.0000 196 N14 2s ( 0.187), 286 N17 2s (-0.317), 316 O92 2s ( 0.178), 346 O2 2s (-0.203),
712 C42 2s ( 0.206),
103 -1.3521 2.0000 106 N11 2s (-0.223), 286 N17 2s ( 0.145), 316 O92 2s ( 0.257), 883 C76 2s ( 0.243),
892 C78 2s ( 0.152), 910 C82 2s (-0.190), 997 H77 1s ( 0.137),
104 -1.3378 2.0000 436 O5 2s ( 0.323), 466 O6 2s (-0.163), 496 O7 2s (-0.218), 847 C68 2s (-0.173),
105 -1.3105 2.0000 316 O92 2s ( 0.104), 406 O4 2s (-0.127), 556 O9 2s ( 0.190), 694 C38 2s (-0.134),
703 C40 2s (-0.156), 721 C44 2s ( 0.164), 730 C46 2s ( 0.127), 793 C58 2s ( 0.153),
802 C59 2s ( 0.144), 820 C63 2s (-0.182), 829 C65 2s (-0.140), 874 C75 2s (-0.096),
901 C80 2s ( 0.098), 969 H45 1s ( 0.097), 985 H64 1s (-0.103),
106 -1.2961 2.0000 256 N16 2s (-0.246), 316 O92 2s ( 0.149), 346 O2 2s ( 0.298), 649 C30 2s ( 0.186),
658 C32 2s ( 0.223), 676 C36 2s (-0.164),
107 -1.2855 2.0000 166 N13 2s ( 0.191), 226 N15 2s (-0.256), 256 N16 2s ( 0.145), 496 O7 2s ( 0.143),
556 O9 2s ( 0.166), 595 C21 2s (-0.169), 613 C24 2s ( 0.199), 622 C26 2s ( 0.152),
658 C32 2s (-0.187),
108 -1.2319 2.0000 26 DY1 5pz ( 0.108), 226 N15 2s ( 0.137), 526 O8 2s (-0.184), 535 O8 2pz ( 0.143),
640 C29 2s (-0.138), 649 C30 2s (-0.115), 667 C34 2s ( 0.103), 676 C36 2s ( 0.133),
775 C53 2s ( 0.108), 847 C68 2s (-0.154), 937 C88 2s ( 0.202), 1009 H89 1s ( 0.106),
1011 H90 1s ( 0.113), 1013 H91 1s ( 0.106),
109 -1.2253 2.0000 12 DY1 5px (-0.117), 19 DY1 5py ( 0.105), 26 DY1 5pz ( 0.096), 166 N13 2s ( 0.143),
226 N15 2s ( 0.099), 376 O3 2s (-0.150), 472 O6 2py ( 0.136), 556 O9 2s ( 0.132),
640 C29 2s (-0.121), 667 C34 2s ( 0.092), 676 C36 2s ( 0.100), 694 C38 2s (-0.118),
721 C44 2s ( 0.108), 847 C68 2s ( 0.118), 856 C71 2s (-0.106), 928 C84 2s ( 0.179),
1003 H85 1s ( 0.100), 1005 H86 1s ( 0.091),
110 -1.1977 2.0000 19 DY1 5py ( 0.107), 26 DY1 5pz ( 0.111), 106 N11 2s ( 0.119), 139 N12 2px (-0.120),
406 O4 2s ( 0.150), 640 C29 2s ( 0.129), 667 C34 2s (-0.109), 865 C72 2s (-0.178),
883 C76 2s ( 0.141), 901 C80 2s (-0.196), 937 C88 2s ( 0.107), 1001 H81 1s (-0.126),
111 -1.1811 2.0000 12 DY1 5px (-0.414), 19 DY1 5py (-0.607),
112 -1.1664 2.0000 26 DY1 5pz (-0.679),
113 -1.1591 2.0000 12 DY1 5px (-0.608), 19 DY1 5py ( 0.517),
114 -1.1431 2.0000 26 DY1 5pz ( 0.222), 196 N14 2s (-0.117), 526 O8 2s (-0.182), 703 C40 2s (-0.182),
721 C44 2s ( 0.140), 739 C47 2s (-0.130), 784 C56 2s ( 0.174), 820 C63 2s ( 0.162),
965 H41 1s (-0.128), 985 H64 1s ( 0.122),
115 -1.1085 2.0000 172 N13 2py ( 0.114), 376 O3 2s ( 0.105), 436 O5 2s ( 0.112), 466 O6 2s (-0.209),
472 O6 2py ( 0.114), 586 C18 2s (-0.113), 604 C22 2s ( 0.151), 622 C26 2s (-0.199),
739 C47 2s ( 0.117), 928 C84 2s ( 0.196), 1003 H85 1s ( 0.125), 1005 H86 1s ( 0.121),
116 -1.0870 2.0000 26 DY1 5pz ( 0.228), 166 N13 2s (-0.116), 406 O4 2s (-0.136), 466 O6 2s (-0.134),
526 O8 2s (-0.141), 556 O9 2s (-0.160), 622 C26 2s ( 0.115), 757 C50 2s ( 0.140),
928 C84 2s ( 0.129),
117 -1.0631 2.0000 12 DY1 5px (-0.150), 26 DY1 5pz ( 0.077), 166 N13 2s (-0.147), 196 N14 2s (-0.124),
199 N14 2px ( 0.090), 286 N17 2s (-0.096), 496 O7 2s (-0.086), 526 O8 2s (-0.124),
556 O9 2s ( 0.144), 565 O9 2pz ( 0.113), 700 C38 2pz (-0.081), 703 C40 2s ( 0.150),
709 C40 2pz (-0.078), 712 C42 2s (-0.085), 718 C42 2pz (-0.076), 721 C44 2s (-0.079),
736 C46 2pz ( 0.083), 739 C47 2s ( 0.096), 754 C49 2pz (-0.094), 757 C50 2s (-0.123),
770 C52 2py (-0.078), 790 C56 2pz ( 0.113), 799 C58 2pz ( 0.107), 806 C59 2py ( 0.087),
811 C61 2s (-0.105), 829 C65 2s ( 0.121), 831 C65 2px ( 0.076), 965 H41 1s ( 0.117),
979 H57 1s ( 0.082), 981 H60 1s ( 0.085), 987 H66 1s ( 0.119),
118 -1.0581 2.0000 106 N11 2s (-0.146), 136 N12 2s (-0.249), 406 O4 2s (-0.175), 436 O5 2s (-0.126),
910 C82 2s ( 0.127),
119 -1.0334 2.0000 19 DY1 5py ( 0.113), 115 N11 2pz (-0.147), 136 N12 2s ( 0.090), 145 N12 2pz ( 0.097),
316 O92 2s (-0.174), 526 O8 2s ( 0.106), 622 C26 2s (-0.107), 766 C52 2s (-0.117),
802 C59 2s ( 0.102), 829 C65 2s ( 0.098), 874 C75 2s (-0.099), 883 C76 2s ( 0.159),
898 C78 2pz ( 0.113), 901 C80 2s (-0.144), 910 C82 2s ( 0.118), 981 H60 1s ( 0.095),
987 H66 1s ( 0.100), 997 H77 1s ( 0.123), 1001 H81 1s (-0.100),
120 -1.0202 2.0000 12 DY1 5px ( 0.173), 19 DY1 5py ( 0.102), 136 N12 2s (-0.120), 256 N16 2s ( 0.129),
376 O3 2s ( 0.128), 466 O6 2s ( 0.199), 526 O8 2s (-0.142), 613 C24 2s ( 0.112),
694 C38 2s (-0.111), 712 C42 2s ( 0.108), 766 C52 2s ( 0.117), 928 C84 2s (-0.129),
1003 H85 1s (-0.102),
121 -1.0066 2.0000 136 N12 2s (-0.168), 436 O5 2s (-0.177), 466 O6 2s (-0.212), 526 O8 2s ( 0.111),
565 O9 2pz (-0.129), 748 C49 2s ( 0.160), 928 C84 2s ( 0.194), 1003 H85 1s ( 0.119),
1005 H86 1s ( 0.138),
122 -0.9927 2.0000 19 DY1 5py ( 0.169), 226 N15 2s ( 0.103), 256 N16 2s ( 0.124), 286 N17 2s (-0.140),
295 N17 2pz (-0.129), 604 C22 2s (-0.109), 613 C24 2s ( 0.117), 624 C26 2px (-0.094),
694 C38 2s ( 0.164), 707 C40 2py (-0.105), 712 C42 2s (-0.183), 727 C44 2pz ( 0.108),
732 C46 2px (-0.108), 741 C47 2px (-0.109), 953 H25 1s ( 0.097), 967 H43 1s (-0.149),
123 -0.9750 2.0000 19 DY1 5py ( 0.168), 136 N12 2s (-0.172), 166 N13 2s ( 0.104), 175 N13 2pz ( 0.088),
229 N15 2px ( 0.125), 232 N15 2py (-0.147), 295 N17 2pz (-0.095), 592 C18 2pz ( 0.100),
595 C21 2s (-0.114), 604 C22 2s ( 0.110), 622 C26 2s (-0.091), 631 C28 2s ( 0.131),
646 C29 2pz ( 0.097), 649 C30 2s (-0.163), 660 C32 2px ( 0.120), 667 C34 2s ( 0.158),
811 C61 2s ( 0.095), 951 H23 1s ( 0.116), 983 H62 1s ( 0.087),
124 -0.9666 2.0000 26 DY1 5pz ( 0.128), 205 N14 2pz ( 0.108), 229 N15 2px ( 0.105), 235 N15 2pz (-0.140),
259 N16 2px (-0.096), 295 N17 2pz ( 0.093), 595 C21 2s (-0.121), 631 C28 2s ( 0.096),
644 C29 2py ( 0.129), 649 C30 2s (-0.183), 660 C32 2px ( 0.124), 667 C34 2s ( 0.159),
793 C58 2s ( 0.104), 811 C61 2s (-0.092), 820 C63 2s ( 0.113), 835 C65 2pz ( 0.101),
983 H62 1s (-0.104), 987 H66 1s (-0.093),
125 -0.9565 2.0000 106 N11 2s ( 0.087), 109 N11 2px (-0.125), 145 N12 2pz (-0.084), 166 N13 2s (-0.107),
196 N14 2s ( 0.137), 199 N14 2px ( 0.079), 316 O92 2s (-0.157), 322 O92 2py ( 0.095),
466 O6 2s (-0.113), 586 C18 2s ( 0.094), 759 C50 2px (-0.079), 779 C53 2py (-0.108),
811 C61 2s ( 0.119), 817 C61 2pz ( 0.090), 874 C75 2s (-0.092), 885 C76 2px ( 0.083),
887 C76 2py ( 0.081), 892 C78 2s ( 0.104), 894 C78 2px ( 0.093), 896 C78 2py ( 0.090),
901 C80 2s (-0.097), 912 C82 2px (-0.107), 928 C84 2s ( 0.086), 983 H62 1s ( 0.135),
999 H79 1s ( 0.129),
126 -0.9409 2.0000 19 DY1 5py (-0.150), 26 DY1 5pz ( 0.078), 106 N11 2s ( 0.150), 136 N12 2s (-0.113),
139 N12 2px ( 0.095), 196 N14 2s (-0.089), 199 N14 2px (-0.107), 256 N16 2s (-0.090),
286 N17 2s ( 0.077), 316 O92 2s (-0.096), 502 O7 2py ( 0.112), 532 O8 2py ( 0.111),
556 O9 2s (-0.109), 562 O9 2py (-0.092), 732 C46 2px ( 0.090), 770 C52 2py ( 0.082),
772 C52 2pz ( 0.078), 777 C53 2px ( 0.075), 781 C53 2pz ( 0.088), 786 C56 2px (-0.081),
795 C58 2px (-0.085), 808 C59 2pz (-0.086), 817 C61 2pz (-0.087), 842 C67 2py ( 0.100),
874 C75 2s (-0.090), 883 C76 2s (-0.076), 889 C76 2pz (-0.078), 892 C78 2s ( 0.138),
894 C78 2px ( 0.081), 901 C80 2s (-0.085), 916 C82 2pz ( 0.082), 949 H20 1s (-0.097),
975 H54 1s ( 0.104), 983 H62 1s (-0.093), 999 H79 1s ( 0.144),
127 -0.9245 2.0000 106 N11 2s ( 0.103), 286 N17 2s (-0.201), 289 N17 2px (-0.122), 292 N17 2py ( 0.114),
295 N17 2pz ( 0.182), 319 O92 2px ( 0.118), 565 O9 2pz (-0.111), 694 C38 2s (-0.129),
696 C38 2px (-0.111), 712 C42 2s (-0.107), 716 C42 2py (-0.120), 725 C44 2py (-0.131),
730 C46 2s ( 0.193), 967 H43 1s (-0.156),
128 -0.9216 2.0000 19 DY1 5py (-0.093), 136 N12 2s (-0.097), 166 N13 2s ( 0.105), 172 N13 2py ( 0.092),
199 N14 2px ( 0.107), 226 N15 2s ( 0.097), 256 N16 2s (-0.179), 265 N16 2pz (-0.101),
295 N17 2pz (-0.103), 346 O2 2s ( 0.134), 586 C18 2s (-0.091), 601 C21 2pz (-0.106),
622 C26 2s (-0.130), 653 C30 2py ( 0.093), 658 C32 2s (-0.131), 662 C32 2py ( 0.131),
664 C32 2pz ( 0.099), 667 C34 2s ( 0.094), 680 C36 2py (-0.100), 682 C36 2pz (-0.091),
959 H33 1s (-0.178), 991 H70 1s ( 0.113),
129 -0.9189 2.0000 256 N16 2s ( 0.160), 346 O2 2s (-0.148), 352 O2 2py (-0.133), 667 C34 2s (-0.238),
680 C36 2py ( 0.124),
130 -0.9070 2.0000 12 DY1 5px (-0.125), 226 N15 2s (-0.187), 256 N16 2s ( 0.144), 346 O2 2s ( 0.169),
376 O3 2s ( 0.161), 379 O3 2px ( 0.155), 606 C22 2px ( 0.128), 615 C24 2px ( 0.170),
622 C26 2s ( 0.141), 649 C30 2s (-0.222), 660 C32 2px ( 0.126), 667 C34 2s ( 0.116),
678 C36 2px (-0.133), 685 C37 2s (-0.146), 953 H25 1s (-0.145),
131 -0.9011 2.0000 12 DY1 5px ( 0.134), 19 DY1 5py ( 0.079), 26 DY1 5pz (-0.092), 106 N11 2s (-0.129),
112 N11 2py ( 0.103), 136 N12 2s ( 0.073), 226 N15 2s ( 0.112), 256 N16 2s (-0.142),
295 N17 2pz ( 0.128), 316 O92 2s ( 0.108), 475 O6 2pz ( 0.075), 496 O7 2s ( 0.090),
499 O7 2px ( 0.088), 532 O8 2py ( 0.110), 556 O9 2s (-0.139), 559 O9 2px (-0.129),
565 O9 2pz ( 0.088), 597 C21 2px ( 0.074), 615 C24 2px (-0.077), 694 C38 2s (-0.125),
730 C46 2s ( 0.096), 759 C50 2px (-0.124), 763 C50 2pz ( 0.079), 777 C53 2px ( 0.077),
878 C75 2py ( 0.099), 880 C75 2pz (-0.072), 885 C76 2px (-0.079), 892 C78 2s (-0.081),
894 C78 2px (-0.109), 898 C78 2pz ( 0.071), 914 C82 2py ( 0.084), 953 H25 1s ( 0.090),
969 H45 1s (-0.078), 973 H51 1s ( 0.142), 999 H79 1s (-0.138),
132 -0.8827 2.0000 12 DY1 5px (-0.097), 26 DY1 5pz ( 0.076), 112 N11 2py (-0.086), 199 N14 2px ( 0.097),
202 N14 2py (-0.092), 235 N15 2pz (-0.078), 262 N16 2py ( 0.119), 265 N16 2pz (-0.132),
319 O92 2px ( 0.108), 322 O92 2py (-0.138), 355 O2 2pz (-0.118), 382 O3 2py ( 0.082),
385 O3 2pz (-0.103), 409 O4 2px ( 0.107), 412 O4 2py (-0.083), 496 O7 2s ( 0.084),
499 O7 2px ( 0.096), 529 O8 2px (-0.105), 532 O8 2py ( 0.103), 565 O9 2pz ( 0.152),
646 C29 2pz (-0.103), 680 C36 2py ( 0.119), 691 C37 2pz (-0.104), 709 C40 2pz ( 0.083),
793 C58 2s (-0.105), 824 C63 2py ( 0.088), 914 C82 2py (-0.082), 921 C83 2px ( 0.100),
977 H55 1s ( 0.077), 989 H69 1s ( 0.082),
133 -0.8741 2.0000 196 N14 2s (-0.131), 496 O7 2s ( 0.174), 499 O7 2px ( 0.167), 526 O8 2s ( 0.240),
529 O8 2px (-0.228), 532 O8 2py ( 0.152), 535 O8 2pz ( 0.139), 838 C67 2s (-0.121),
939 C88 2px (-0.135),
134 -0.8607 2.0000 436 O5 2s (-0.205), 445 O5 2pz ( 0.192), 466 O6 2s (-0.193), 469 O6 2px ( 0.313),
496 O7 2s (-0.218), 529 O8 2px ( 0.198), 856 C71 2s ( 0.162),
135 -0.8462 2.0000 265 N16 2pz (-0.120), 436 O5 2s (-0.157), 439 O5 2px (-0.175), 466 O6 2s (-0.173),
469 O6 2px ( 0.199), 475 O6 2pz (-0.212), 499 O7 2px ( 0.124), 532 O8 2py ( 0.134),
856 C71 2s ( 0.124),
136 -0.8428 2.0000 439 O5 2px ( 0.148), 469 O6 2px (-0.120), 475 O6 2pz ( 0.180), 502 O7 2py ( 0.152),
529 O8 2px ( 0.237), 532 O8 2py ( 0.147), 556 O9 2s (-0.159), 559 O9 2px (-0.130),
939 C88 2px ( 0.149), 1013 H91 1s ( 0.124),
137 -0.8364 2.0000 115 N11 2pz ( 0.149), 166 N13 2s (-0.184), 196 N14 2s ( 0.093), 409 O4 2px ( 0.130),
436 O5 2s ( 0.112), 439 O5 2px ( 0.128), 475 O6 2pz ( 0.150), 502 O7 2py ( 0.105),
529 O8 2px ( 0.102), 739 C47 2s ( 0.093), 741 C47 2px (-0.106), 824 C63 2py (-0.094),
865 C72 2s (-0.094), 871 C72 2pz (-0.108), 874 C75 2s ( 0.103), 907 C80 2pz (-0.105),
914 C82 2py (-0.099), 971 H48 1s ( 0.142), 995 H74 1s (-0.110),
138 -0.8268 2.0000 106 N11 2s ( 0.082), 109 N11 2px (-0.150), 112 N11 2py ( 0.148), 166 N13 2s (-0.076),
175 N13 2pz ( 0.083), 235 N15 2pz (-0.077), 262 N16 2py ( 0.085), 265 N16 2pz (-0.136),
289 N17 2px ( 0.077), 292 N17 2py ( 0.137), 319 O92 2px (-0.081), 412 O4 2py ( 0.150),
436 O5 2s ( 0.099), 505 O7 2pz ( 0.077), 532 O8 2py (-0.149), 565 O9 2pz (-0.132),
592 C18 2pz ( 0.079), 635 C28 2py ( 0.076), 646 C29 2pz (-0.105), 682 C36 2pz (-0.081),
694 C38 2s (-0.096), 707 C40 2py ( 0.082), 723 C44 2px ( 0.096), 775 C53 2s ( 0.081),
847 C68 2s (-0.089), 876 C75 2px (-0.096), 878 C75 2py ( 0.084), 887 C76 2py ( 0.097),
896 C78 2py ( 0.106), 905 C80 2py ( 0.087), 907 C80 2pz (-0.099), 912 C82 2px (-0.129),
914 C82 2py ( 0.098), 923 C83 2py ( 0.105), 941 C88 2py (-0.084), 947 H19 1s ( 0.084),
1001 H81 1s ( 0.079), 1011 H90 1s (-0.079),
139 -0.8235 2.0000 166 N13 2s (-0.165), 175 N13 2pz ( 0.098), 226 N15 2s ( 0.101), 235 N15 2pz (-0.142),
352 O2 2py (-0.098), 355 O2 2pz ( 0.103), 385 O3 2pz ( 0.135), 499 O7 2px ( 0.103),
502 O7 2py ( 0.090), 505 O7 2pz ( 0.096), 529 O8 2px ( 0.111), 532 O8 2py ( 0.176),
535 O8 2pz ( 0.099), 559 O9 2px ( 0.141), 565 O9 2pz ( 0.130), 588 C18 2px (-0.127),
601 C21 2pz (-0.090), 691 C37 2pz ( 0.102), 709 C40 2pz ( 0.104), 727 C44 2pz (-0.090),
784 C56 2s ( 0.088), 941 C88 2py ( 0.128), 949 H20 1s ( 0.098), 969 H45 1s (-0.118),
1009 H89 1s (-0.111),
140 -0.8065 2.0000 142 N12 2py ( 0.100), 169 N13 2px ( 0.104), 235 N15 2pz ( 0.140), 259 N16 2px (-0.094),
355 O2 2pz (-0.141), 382 O3 2py ( 0.110), 385 O3 2pz (-0.114), 406 O4 2s ( 0.105),
415 O4 2pz (-0.113), 442 O5 2py ( 0.125), 445 O5 2pz ( 0.106), 469 O6 2px ( 0.148),
475 O6 2pz ( 0.161), 562 O9 2py ( 0.145), 565 O9 2pz ( 0.158), 590 C18 2py (-0.104),
595 C21 2s ( 0.123), 617 C24 2py (-0.091), 622 C26 2s ( 0.089), 635 C28 2py (-0.093),
649 C30 2s (-0.082), 660 C32 2px ( 0.093), 689 C37 2py ( 0.082), 691 C37 2pz (-0.081),
739 C47 2s ( 0.122), 757 C50 2s (-0.097), 862 C71 2pz ( 0.086), 869 C72 2py ( 0.105),
930 C84 2px ( 0.096), 934 C84 2pz ( 0.113), 995 H74 1s ( 0.117), 1003 H85 1s (-0.096),
1005 H86 1s ( 0.094),
141 -0.8049 2.0000 142 N12 2py (-0.092), 166 N13 2s (-0.101), 202 N14 2py (-0.122), 319 O92 2px (-0.136),
322 O92 2py ( 0.111), 352 O2 2py ( 0.085), 409 O4 2px (-0.130), 412 O4 2py ( 0.138),
436 O5 2s (-0.092), 445 O5 2pz ( 0.169), 469 O6 2px ( 0.119), 472 O6 2py ( 0.098),
475 O6 2pz ( 0.132), 496 O7 2s ( 0.093), 499 O7 2px ( 0.089), 532 O8 2py ( 0.117),
709 C40 2pz (-0.157), 727 C44 2pz ( 0.107), 730 C46 2s ( 0.098), 745 C47 2pz (-0.092),
750 C49 2px ( 0.088), 784 C56 2s ( 0.106), 869 C72 2py (-0.102), 921 C83 2px (-0.089),
923 C83 2py ( 0.100), 934 C84 2pz ( 0.103), 965 H41 1s ( 0.131), 969 H45 1s ( 0.095),
979 H57 1s ( 0.104), 985 H64 1s (-0.088), 993 H73 1s ( 0.089), 1003 H85 1s (-0.106),
142 -0.7829 2.0000 316 O92 2s (-0.292), 325 O92 2pz (-0.263), 406 O4 2s (-0.276), 415 O4 2pz ( 0.395),
919 C83 2s ( 0.201),
143 -0.7810 2.0000 106 N11 2s ( 0.082), 115 N11 2pz ( 0.083), 145 N12 2pz ( 0.088), 175 N13 2pz ( 0.083),
196 N14 2s (-0.120), 199 N14 2px ( 0.096), 232 N15 2py ( 0.080), 259 N16 2px (-0.102),
286 N17 2s ( 0.150), 295 N17 2pz ( 0.081), 319 O92 2px ( 0.104), 325 O92 2pz (-0.082),
352 O2 2py (-0.091), 376 O3 2s (-0.085), 379 O3 2px (-0.099), 406 O4 2s (-0.080),
409 O4 2px ( 0.088), 412 O4 2py (-0.105), 415 O4 2pz ( 0.085), 505 O7 2pz ( 0.157),
529 O8 2px ( 0.125), 562 O9 2py ( 0.091), 595 C21 2s ( 0.094), 660 C32 2px ( 0.090),
709 C40 2pz (-0.139), 727 C44 2pz ( 0.105), 772 C52 2pz (-0.096), 775 C53 2s ( 0.100),
784 C56 2s ( 0.123), 824 C63 2py ( 0.135), 844 C67 2pz ( 0.089), 869 C72 2py ( 0.082),
907 C80 2pz (-0.082), 939 C88 2px ( 0.122), 965 H41 1s ( 0.124), 969 H45 1s ( 0.088),
985 H64 1s (-0.114), 993 H73 1s (-0.093), 1011 H90 1s (-0.098),
144 -0.7734 2.0000 289 N17 2px ( 0.205), 319 O92 2px ( 0.104), 355 O2 2pz ( 0.168), 376 O3 2s ( 0.119),
379 O3 2px ( 0.137), 382 O3 2py (-0.192), 385 O3 2pz ( 0.132), 409 O4 2px ( 0.113),
412 O4 2py (-0.167), 442 O5 2py ( 0.167), 469 O6 2px ( 0.155), 475 O6 2pz ( 0.137),
696 C38 2px ( 0.116), 705 C40 2px ( 0.105), 716 C42 2py ( 0.119), 725 C44 2py ( 0.118),
145 -0.7694 2.0000 232 N15 2py (-0.134), 346 O2 2s (-0.193), 349 O2 2px ( 0.191), 376 O3 2s (-0.201),
379 O3 2px (-0.237), 382 O3 2py ( 0.166), 406 O4 2s ( 0.160), 415 O4 2pz (-0.232),
685 C37 2s ( 0.119),
146 -0.7639 2.0000 199 N14 2px ( 0.159), 346 O2 2s ( 0.195), 349 O2 2px (-0.186), 352 O2 2py ( 0.170),
376 O3 2s ( 0.185), 379 O3 2px ( 0.228), 385 O3 2pz (-0.265),
147 -0.7621 2.0000 145 N12 2pz ( 0.155), 502 O7 2py (-0.156), 505 O7 2pz ( 0.200), 565 O9 2pz ( 0.307),
941 C88 2py (-0.156),
148 -0.7578 2.0000 955 H27 1s ( 0.548), 957 H31 1s ( 0.565),
149 -0.7448 2.0000 109 N11 2px ( 0.098), 115 N11 2pz ( 0.099), 199 N14 2px ( 0.104), 226 N15 2s (-0.091),
229 N15 2px (-0.099), 232 N15 2py ( 0.148), 256 N16 2s ( 0.083), 259 N16 2px (-0.149),
319 O92 2px (-0.108), 352 O2 2py ( 0.107), 379 O3 2px (-0.091), 382 O3 2py (-0.099),
385 O3 2pz (-0.161), 412 O4 2py ( 0.154), 499 O7 2px ( 0.105), 559 O9 2px ( 0.109),
595 C21 2s ( 0.116), 631 C28 2s (-0.082), 640 C29 2s ( 0.119), 662 C32 2py (-0.106),
669 C34 2px ( 0.089), 678 C36 2px ( 0.082), 777 C53 2px ( 0.096), 786 C56 2px (-0.090),
790 C56 2pz ( 0.082), 826 C63 2pz ( 0.094), 833 C65 2py ( 0.085), 865 C72 2s (-0.081),
878 C75 2py (-0.085), 947 H19 1s (-0.088), 959 H33 1s ( 0.091), 975 H54 1s ( 0.082),
979 H57 1s ( 0.101), 995 H74 1s (-0.094),
150 -0.7419 2.0000 112 N11 2py (-0.113), 136 N12 2s ( 0.105), 172 N13 2py (-0.121), 259 N16 2px ( 0.153),
322 O92 2py ( 0.151), 355 O2 2pz (-0.191), 379 O3 2px ( 0.150), 382 O3 2py ( 0.207),
409 O4 2px (-0.141), 472 O6 2py (-0.121), 499 O7 2px (-0.105), 505 O7 2pz (-0.126),
606 C22 2px (-0.125), 689 C37 2py ( 0.117),
151 -0.7310 2.0000 106 N11 2s ( 0.095), 145 N12 2pz ( 0.104), 172 N13 2py (-0.102), 199 N14 2px ( 0.142),
205 N14 2pz ( 0.101), 235 N15 2pz ( 0.097), 262 N16 2py ( 0.105), 265 N16 2pz (-0.135),
289 N17 2px (-0.096), 352 O2 2py (-0.119), 355 O2 2pz ( 0.107), 382 O3 2py (-0.113),
385 O3 2pz ( 0.160), 409 O4 2px (-0.108), 415 O4 2pz ( 0.098), 535 O8 2pz (-0.093),
565 O9 2pz ( 0.169), 588 C18 2px ( 0.106), 592 C18 2pz ( 0.089), 601 C21 2pz ( 0.103),
610 C22 2pz ( 0.086), 646 C29 2pz (-0.092), 664 C32 2pz (-0.089), 748 C49 2s ( 0.094),
779 C53 2py ( 0.098), 813 C61 2px ( 0.100), 826 C63 2pz ( 0.109), 831 C65 2px ( 0.102),
833 C65 2py ( 0.085), 853 C68 2pz ( 0.124), 949 H20 1s (-0.102), 989 H69 1s (-0.128),
152 -0.7293 2.0000 139 N12 2px ( 0.123), 259 N16 2px ( 0.178), 346 O2 2s (-0.119), 379 O3 2px ( 0.124),
382 O3 2py ( 0.215), 409 O4 2px ( 0.154), 442 O5 2py (-0.226), 472 O6 2py ( 0.124),
496 O7 2s ( 0.124), 499 O7 2px ( 0.148), 505 O7 2pz ( 0.133), 559 O9 2px ( 0.140),
153 -0.7245 2.0000 145 N12 2pz (-0.140), 259 N16 2px ( 0.146), 346 O2 2s (-0.143), 382 O3 2py ( 0.148),
385 O3 2pz ( 0.155), 412 O4 2py ( 0.190), 442 O5 2py ( 0.255),
154 -0.7161 2.0000 106 N11 2s (-0.106), 172 N13 2py (-0.146), 175 N13 2pz ( 0.085), 202 N14 2py ( 0.103),
295 N17 2pz (-0.095), 325 O92 2pz ( 0.123), 412 O4 2py ( 0.152), 442 O5 2py (-0.159),
475 O6 2pz ( 0.083), 502 O7 2py (-0.121), 505 O7 2pz ( 0.150), 562 O9 2py (-0.149),
565 O9 2pz ( 0.103), 707 C40 2py ( 0.093), 718 C42 2pz (-0.114), 741 C47 2px (-0.146),
743 C47 2py ( 0.091), 748 C49 2s (-0.095), 761 C50 2py (-0.090), 766 C52 2s ( 0.145),
777 C53 2px (-0.121), 786 C56 2px ( 0.109), 790 C56 2pz (-0.124), 815 C61 2py ( 0.111),
833 C65 2py (-0.084), 849 C68 2px ( 0.081), 889 C76 2pz (-0.092), 907 C80 2pz ( 0.090),
934 C84 2pz ( 0.094), 941 C88 2py (-0.100), 971 H48 1s ( 0.117), 979 H57 1s (-0.130),
997 H77 1s (-0.082), 1001 H81 1s (-0.096), 1005 H86 1s ( 0.100),
155 -0.7123 2.0000 235 N15 2pz ( 0.124), 262 N16 2py ( 0.117), 385 O3 2pz ( 0.222), 412 O4 2py ( 0.116),
475 O6 2pz (-0.135), 562 O9 2py ( 0.159), 748 C49 2s (-0.114), 851 C68 2py ( 0.116),
934 C84 2pz (-0.117), 991 H70 1s ( 0.157),
156 -0.7042 2.0000 115 N11 2pz ( 0.156), 316 O92 2s ( 0.164), 325 O92 2pz ( 0.162), 409 O4 2px ( 0.246),
412 O4 2py ( 0.259), 562 O9 2py ( 0.182), 565 O9 2pz ( 0.187), 853 C68 2pz ( 0.132),
157 -0.6954 2.0000 106 N11 2s (-0.160), 139 N12 2px (-0.144), 169 N13 2px (-0.150), 319 O92 2px ( 0.215),
325 O92 2pz ( 0.215), 409 O4 2px ( 0.199), 412 O4 2py ( 0.140), 415 O4 2pz (-0.133),
617 C24 2py ( 0.111), 874 C75 2s ( 0.123), 885 C76 2px (-0.185), 892 C78 2s ( 0.120),
997 H77 1s (-0.209),
158 -0.6922 2.0000 442 O5 2py ( 0.353), 445 O5 2pz (-0.208), 472 O6 2py (-0.270), 499 O7 2px ( 0.225),
535 O8 2pz (-0.252), 559 O9 2px ( 0.203),
159 -0.6833 2.0000 169 N13 2px (-0.149), 319 O92 2px (-0.171), 322 O92 2py (-0.246), 415 O4 2pz ( 0.161),
499 O7 2px (-0.238), 535 O8 2pz ( 0.296), 565 O9 2pz ( 0.196),
160 -0.6822 2.0000 175 N13 2pz ( 0.116), 196 N14 2s ( 0.112), 319 O92 2px ( 0.212), 322 O92 2py ( 0.115),
352 O2 2py ( 0.138), 379 O3 2px (-0.117), 415 O4 2pz (-0.162), 439 O5 2px ( 0.142),
445 O5 2pz ( 0.211), 502 O7 2py ( 0.139), 535 O8 2pz (-0.148), 559 O9 2px ( 0.136),
981 H60 1s ( 0.116),
161 -0.6773 2.0000 145 N12 2pz (-0.158), 295 N17 2pz ( 0.139), 409 O4 2px (-0.198), 439 O5 2px ( 0.134),
445 O5 2pz (-0.126), 472 O6 2py (-0.225), 502 O7 2py ( 0.175), 532 O8 2py (-0.117),
535 O8 2pz ( 0.219), 559 O9 2px ( 0.195), 932 C84 2py ( 0.120), 943 C88 2pz (-0.141),
162 -0.6688 2.0000 319 O92 2px (-0.155), 322 O92 2py (-0.146), 352 O2 2py (-0.250), 355 O2 2pz (-0.232),
379 O3 2px ( 0.259), 445 O5 2pz ( 0.185), 499 O7 2px ( 0.156), 535 O8 2pz (-0.140),
622 C26 2s (-0.160), 660 C32 2px ( 0.134), 951 H23 1s (-0.145),
163 -0.6622 2.0000 439 O5 2px ( 0.189), 445 O5 2pz ( 0.374), 499 O7 2px ( 0.199),
164 -0.6567 2.0000 439 O5 2px (-0.264), 499 O7 2px ( 0.302), 502 O7 2py ( 0.415), 562 O9 2py ( 0.294),
165 -0.6561 2.0000 502 O7 2py ( 0.381), 562 O9 2py (-0.253), 939 C88 2px (-0.195),
166 -0.6543 2.0000 139 N12 2px ( 0.170), 199 N14 2px (-0.128), 202 N14 2py ( 0.126), 319 O92 2px ( 0.198),
322 O92 2py ( 0.155), 415 O4 2pz (-0.170), 439 O5 2px (-0.245), 445 O5 2pz (-0.154),
472 O6 2py ( 0.207), 559 O9 2px ( 0.175), 562 O9 2py ( 0.126), 833 C65 2py (-0.131),
987 H66 1s ( 0.132),
167 -0.6425 2.0000 139 N12 2px ( 0.103), 142 N12 2py (-0.094), 172 N13 2py (-0.160), 175 N13 2pz (-0.113),
199 N14 2px ( 0.123), 205 N14 2pz (-0.105), 229 N15 2px ( 0.163), 259 N16 2px (-0.092),
292 N17 2py (-0.120), 295 N17 2pz (-0.157), 322 O92 2py ( 0.119), 349 O2 2px (-0.125),
352 O2 2py (-0.152), 355 O2 2pz (-0.121), 412 O4 2py (-0.118), 442 O5 2py ( 0.166),
472 O6 2py ( 0.149), 502 O7 2py ( 0.176), 592 C18 2pz (-0.095), 615 C24 2px ( 0.109),
651 C30 2px ( 0.115), 662 C32 2py ( 0.110), 664 C32 2pz ( 0.090), 707 C40 2py ( 0.115),
718 C42 2pz (-0.110), 723 C44 2px ( 0.103), 734 C46 2py ( 0.109), 813 C61 2px ( 0.095),
833 C65 2py ( 0.096), 953 H25 1s (-0.094), 959 H33 1s (-0.119), 983 H62 1s (-0.092),
987 H66 1s (-0.103),
168 -0.6303 2.0000 355 O2 2pz (-0.180), 382 O3 2py (-0.218), 385 O3 2pz ( 0.251), 442 O5 2py ( 0.137),
559 O9 2px (-0.274), 808 C59 2pz ( 0.173), 831 C65 2px (-0.144), 981 H60 1s ( 0.146),
987 H66 1s (-0.147),
169 -0.6264 2.0000 142 N12 2py ( 0.092), 166 N13 2s ( 0.119), 169 N13 2px ( 0.106), 172 N13 2py ( 0.126),
202 N14 2py (-0.091), 232 N15 2py (-0.095), 295 N17 2pz (-0.122), 322 O92 2py ( 0.131),
355 O2 2pz ( 0.144), 382 O3 2py ( 0.170), 412 O4 2py (-0.146), 415 O4 2pz (-0.095),
445 O5 2pz (-0.096), 499 O7 2px ( 0.111), 502 O7 2py (-0.098), 505 O7 2pz (-0.113),
559 O9 2px (-0.148), 606 C22 2px ( 0.095), 664 C32 2pz (-0.091), 694 C38 2s (-0.127),
696 C38 2px ( 0.102), 700 C38 2pz ( 0.113), 705 C40 2px (-0.094), 707 C40 2py ( 0.176),
718 C42 2pz (-0.093), 732 C46 2px (-0.110), 799 C58 2pz ( 0.099), 806 C59 2py ( 0.096),
808 C59 2pz (-0.094), 826 C63 2pz ( 0.101), 835 C65 2pz (-0.095), 965 H41 1s ( 0.109),
170 -0.6241 2.0000 139 N12 2px (-0.131), 169 N13 2px ( 0.113), 289 N17 2px ( 0.129), 319 O92 2px (-0.127),
415 O4 2pz ( 0.128), 445 O5 2pz ( 0.217), 472 O6 2py (-0.135), 499 O7 2px (-0.221),
559 O9 2px ( 0.172), 565 O9 2pz (-0.124), 592 C18 2pz (-0.136), 777 C53 2px ( 0.135),
851 C68 2py (-0.134), 853 C68 2pz (-0.153), 949 H20 1s ( 0.157), 975 H54 1s ( 0.162),
991 H70 1s (-0.155),
171 -0.6210 2.0000 319 O92 2px ( 0.188), 355 O2 2pz (-0.345), 382 O3 2py (-0.245), 385 O3 2pz ( 0.195),
172 -0.6171 2.0000 349 O2 2px ( 0.199), 379 O3 2px ( 0.311), 382 O3 2py ( 0.202), 673 C34 2pz ( 0.165),
676 C36 2s ( 0.172),
173 -0.6156 2.0000 319 O92 2px ( 0.277), 322 O92 2py (-0.324), 355 O2 2pz ( 0.167), 409 O4 2px (-0.313),
412 O4 2py ( 0.294), 562 O9 2py (-0.198),
174 -0.6093 2.0000 112 N11 2py (-0.170), 205 N14 2pz (-0.208), 262 N16 2py ( 0.154), 352 O2 2py ( 0.302),
379 O3 2px (-0.172), 385 O3 2pz ( 0.237), 415 O4 2pz ( 0.173), 894 C78 2px (-0.160),
175 -0.6080 2.0000 415 O4 2pz (-0.169), 499 O7 2px (-0.215), 505 O7 2pz ( 0.337), 562 O9 2py ( 0.280),
176 -0.6040 2.0000 205 N14 2pz (-0.142), 352 O2 2py (-0.230), 355 O2 2pz ( 0.160), 382 O3 2py ( 0.150),
409 O4 2px ( 0.160), 499 O7 2px ( 0.172), 505 O7 2pz (-0.274), 808 C59 2pz ( 0.144),
815 C61 2py ( 0.154),
177 -0.5999 2.0000 232 N15 2py ( 0.156), 295 N17 2pz ( 0.151), 319 O92 2px (-0.180), 322 O92 2py ( 0.154),
355 O2 2pz (-0.120), 379 O3 2px ( 0.143), 385 O3 2pz ( 0.165), 412 O4 2py (-0.212),
499 O7 2px (-0.126), 505 O7 2pz ( 0.154), 535 O8 2pz (-0.168), 562 O9 2py (-0.202),
565 O9 2pz ( 0.137), 671 C34 2py ( 0.133), 871 C72 2pz (-0.135), 880 C75 2pz ( 0.132),
907 C80 2pz ( 0.126), 910 C82 2s ( 0.115), 1001 H81 1s (-0.114),
178 -0.5953 2.0000 232 N15 2py ( 0.167), 439 O5 2px ( 0.242), 445 O5 2pz (-0.186), 472 O6 2py ( 0.187),
559 O9 2px (-0.319), 562 O9 2py ( 0.166),
179 -0.5942 2.0000 286 N17 2s (-0.136), 289 N17 2px (-0.201), 292 N17 2py ( 0.238), 319 O92 2px (-0.236),
352 O2 2py ( 0.188), 355 O2 2pz (-0.216), 382 O3 2py (-0.166), 385 O3 2pz ( 0.144),
409 O4 2px ( 0.204), 714 C42 2px (-0.162), 716 C42 2py ( 0.167), 826 C63 2pz ( 0.121),
967 H43 1s ( 0.200),
180 -0.5896 2.0000 199 N14 2px (-0.117), 262 N16 2py ( 0.179), 286 N17 2s (-0.122), 289 N17 2px (-0.172),
325 O92 2pz ( 0.125), 355 O2 2pz ( 0.203), 382 O3 2py ( 0.180), 412 O4 2py (-0.163),
439 O5 2px ( 0.124), 445 O5 2pz (-0.174), 469 O6 2px ( 0.121), 472 O6 2py ( 0.105),
562 O9 2py ( 0.103), 606 C22 2px ( 0.106), 664 C32 2pz ( 0.119), 716 C42 2py ( 0.178),
723 C44 2px ( 0.126), 730 C46 2s ( 0.104), 871 C72 2pz (-0.159), 880 C75 2pz ( 0.115),
967 H43 1s ( 0.127), 975 H54 1s ( 0.111), 995 H74 1s (-0.127),
181 -0.5874 2.0000 106 N11 2s (-0.168), 109 N11 2px ( 0.279), 199 N14 2px (-0.148), 235 N15 2pz ( 0.148),
265 N16 2pz ( 0.140), 439 O5 2px ( 0.142), 896 C78 2py ( 0.214), 910 C82 2s ( 0.145),
999 H79 1s ( 0.224),
182 -0.5839 2.0000 109 N11 2px ( 0.204), 202 N14 2py ( 0.158), 226 N15 2s ( 0.126), 232 N15 2py ( 0.245),
295 N17 2pz (-0.137), 472 O6 2py (-0.158), 608 C22 2py (-0.147), 615 C24 2px ( 0.170),
896 C78 2py ( 0.158), 953 H25 1s (-0.140),
183 -0.5812 2.0000 169 N13 2px ( 0.147), 202 N14 2py (-0.268), 205 N14 2pz ( 0.142), 229 N15 2px ( 0.167),
232 N15 2py ( 0.246), 235 N15 2pz (-0.160), 505 O7 2pz (-0.154), 608 C22 2py (-0.160),
615 C24 2px ( 0.179), 619 C24 2pz ( 0.191), 628 C26 2pz ( 0.157),
184 -0.5782 2.0000 205 N14 2pz ( 0.194), 229 N15 2px ( 0.194), 235 N15 2pz ( 0.192), 262 N16 2py ( 0.137),
265 N16 2pz ( 0.218), 352 O2 2py ( 0.119), 439 O5 2px (-0.229), 445 O5 2pz ( 0.145),
469 O6 2px (-0.123), 472 O6 2py (-0.236), 475 O6 2pz ( 0.143), 505 O7 2pz ( 0.129),
562 O9 2py (-0.142), 610 C22 2pz (-0.139), 617 C24 2py ( 0.171), 619 C24 2pz (-0.128),
662 C32 2py ( 0.122), 779 C53 2py (-0.122),
185 -0.5750 2.0000 139 N12 2px ( 0.181), 265 N16 2pz (-0.177), 439 O5 2px (-0.339), 472 O6 2py (-0.206),
475 O6 2pz ( 0.174),
186 -0.5719 2.0000 109 N11 2px ( 0.132), 112 N11 2py (-0.124), 115 N11 2pz (-0.153), 265 N16 2pz ( 0.160),
289 N17 2px (-0.243), 292 N17 2py (-0.203), 325 O92 2pz (-0.167), 409 O4 2px ( 0.152),
412 O4 2py ( 0.175), 505 O7 2pz ( 0.241), 559 O9 2px (-0.154), 714 C42 2px ( 0.208),
716 C42 2py ( 0.131), 725 C44 2py ( 0.161), 905 C80 2py ( 0.134),
187 -0.5708 2.0000 115 N11 2pz ( 0.172), 289 N17 2px (-0.209), 292 N17 2py (-0.328), 714 C42 2px ( 0.215),
716 C42 2py ( 0.166),
188 -0.5692 2.0000 112 N11 2py ( 0.168), 175 N13 2pz (-0.130), 205 N14 2pz (-0.124), 226 N15 2s ( 0.122),
229 N15 2px ( 0.221), 259 N16 2px ( 0.160), 325 O92 2pz (-0.158), 412 O4 2py ( 0.111),
439 O5 2px ( 0.125), 472 O6 2py ( 0.123), 559 O9 2px ( 0.210), 562 O9 2py (-0.118),
619 C24 2pz (-0.156), 624 C26 2px (-0.190), 646 C29 2pz (-0.124), 651 C30 2px (-0.138),
660 C32 2px ( 0.128), 896 C78 2py (-0.121),
189 -0.5665 2.0000 112 N11 2py ( 0.289), 262 N16 2py ( 0.194), 289 N17 2px (-0.184), 292 N17 2py (-0.206),
664 C32 2pz ( 0.158), 894 C78 2px ( 0.202), 896 C78 2py (-0.150), 905 C80 2py (-0.167),
190 -0.5635 2.0000 235 N15 2pz (-0.243), 262 N16 2py (-0.304), 349 O2 2px (-0.260), 382 O3 2py ( 0.179),
617 C24 2py (-0.165), 664 C32 2pz (-0.220),
191 -0.5591 2.0000 109 N11 2px ( 0.222), 265 N16 2pz (-0.274), 322 O92 2py ( 0.206), 325 O92 2pz ( 0.291),
349 O2 2px (-0.214), 412 O4 2py (-0.174), 499 O7 2px ( 0.181), 529 O8 2px ( 0.307),
532 O8 2py (-0.207), 662 C32 2py (-0.154),
192 -0.5585 2.0000 349 O2 2px ( 0.519), 382 O3 2py (-0.318), 385 O3 2pz (-0.323),
193 -0.5572 2.0000 112 N11 2py ( 0.198), 529 O8 2px ( 0.369), 532 O8 2py (-0.196),
194 -0.5548 2.0000 325 O92 2pz (-0.331), 412 O4 2py ( 0.201), 475 O6 2pz ( 0.220), 529 O8 2px ( 0.382),
195 -0.5536 2.0000 265 N16 2pz (-0.194), 325 O92 2pz (-0.333), 349 O2 2px (-0.252), 409 O4 2px ( 0.197),
475 O6 2pz (-0.270), 532 O8 2py (-0.174),
196 -0.5515 2.0000 112 N11 2py ( 0.166), 172 N13 2py ( 0.131), 175 N13 2pz (-0.127), 229 N15 2px (-0.159),
232 N15 2py ( 0.119), 262 N16 2py (-0.151), 265 N16 2pz ( 0.142), 289 N17 2px (-0.144),
325 O92 2pz ( 0.238), 349 O2 2px (-0.196), 355 O2 2pz (-0.121), 409 O4 2px (-0.135),
412 O4 2py (-0.125), 532 O8 2py (-0.132), 608 C22 2py (-0.142), 619 C24 2pz ( 0.131),
637 C28 2pz (-0.127), 655 C30 2pz (-0.133), 824 C63 2py ( 0.127), 947 H19 1s ( 0.119),
197 -0.5480 2.0000 532 O8 2py ( 0.449),
198 -0.5438 2.0000 469 O6 2px ( 0.208), 475 O6 2pz ( 0.321), 529 O8 2px (-0.161), 532 O8 2py (-0.257),
709 C40 2pz ( 0.224), 718 C42 2pz (-0.195), 727 C44 2pz ( 0.215), 965 H41 1s (-0.173),
969 H45 1s ( 0.205),
199 -0.5418 2.0000 229 N15 2px (-0.218), 256 N16 2s ( 0.194), 262 N16 2py ( 0.204), 265 N16 2pz ( 0.200),
469 O6 2px (-0.179), 475 O6 2pz (-0.234), 532 O8 2py (-0.264), 562 O9 2py ( 0.137),
590 C18 2py ( 0.151), 649 C30 2s ( 0.151), 667 C34 2s ( 0.151), 669 C34 2px ( 0.142),
200 -0.5403 2.0000 142 N12 2py (-0.178), 145 N12 2pz ( 0.202), 172 N13 2py ( 0.114), 199 N14 2px ( 0.131),
202 N14 2py ( 0.202), 229 N15 2px ( 0.133), 289 N17 2px (-0.184), 322 O92 2py ( 0.121),
409 O4 2px ( 0.139), 412 O4 2py ( 0.114), 475 O6 2pz ( 0.161), 505 O7 2pz (-0.119),
700 C38 2pz ( 0.115), 779 C53 2py ( 0.211), 817 C61 2pz (-0.116), 853 C68 2pz (-0.122),
889 C76 2pz ( 0.139), 898 C78 2pz (-0.145), 907 C80 2pz ( 0.188), 977 H55 1s (-0.187),
989 H69 1s ( 0.137), 997 H77 1s ( 0.134), 1001 H81 1s (-0.152),
201 -0.5363 2.0000 112 N11 2py ( 0.164), 202 N14 2py (-0.127), 229 N15 2px (-0.149), 262 N16 2py ( 0.148),
319 O92 2px ( 0.171), 322 O92 2py ( 0.163), 409 O4 2px ( 0.237), 412 O4 2py ( 0.134),
505 O7 2pz ( 0.136), 559 O9 2px ( 0.141), 562 O9 2py (-0.125), 770 C52 2py (-0.124),
885 C76 2px ( 0.189), 889 C76 2pz ( 0.183), 898 C78 2pz (-0.185), 907 C80 2pz ( 0.177),
914 C82 2py ( 0.161), 997 H77 1s ( 0.209), 1001 H81 1s (-0.138),
202 -0.5342 2.0000 109 N11 2px ( 0.247), 112 N11 2py ( 0.179), 145 N12 2pz (-0.176), 289 N17 2px ( 0.138),
319 O92 2px ( 0.212), 322 O92 2py ( 0.155), 409 O4 2px ( 0.171), 412 O4 2py ( 0.182),
442 O5 2py (-0.148), 472 O6 2py (-0.126), 475 O6 2pz (-0.124), 559 O9 2px (-0.124),
562 O9 2py ( 0.127), 725 C44 2py (-0.124), 889 C76 2pz ( 0.135), 898 C78 2pz (-0.132),
912 C82 2px ( 0.128), 997 H77 1s ( 0.174),
203 -0.5309 2.0000 205 N14 2pz (-0.119), 232 N15 2py ( 0.132), 235 N15 2pz (-0.201), 382 O3 2py (-0.105),
505 O7 2pz ( 0.120), 532 O8 2py (-0.105), 601 C21 2pz (-0.147), 610 C22 2pz (-0.129),
626 C26 2py (-0.109), 628 C26 2pz ( 0.128), 637 C28 2pz ( 0.132), 644 C29 2py (-0.165),
646 C29 2pz ( 0.190), 653 C30 2py (-0.147), 655 C30 2pz ( 0.205), 671 C34 2py ( 0.138),
673 C34 2pz (-0.190), 680 C36 2py ( 0.186), 682 C36 2pz (-0.196), 705 C40 2px (-0.115),
768 C52 2px ( 0.108), 824 C63 2py ( 0.107), 949 H20 1s (-0.111),
204 -0.5133 2.0000 169 N13 2px ( 0.154), 232 N15 2py (-0.108), 292 N17 2py ( 0.096), 442 O5 2py ( 0.117),
502 O7 2py (-0.122), 505 O7 2pz ( 0.191), 535 O8 2pz ( 0.124), 592 C18 2pz (-0.145),
750 C49 2px (-0.097), 754 C49 2pz (-0.105), 763 C50 2pz ( 0.119), 768 C52 2px ( 0.113),
772 C52 2pz ( 0.161), 786 C56 2px (-0.168), 795 C58 2px (-0.175), 797 C58 2py (-0.120),
799 C58 2pz (-0.167), 804 C59 2px (-0.190), 808 C59 2pz (-0.165), 822 C63 2px ( 0.172),
824 C63 2py ( 0.113), 826 C63 2pz ( 0.156), 831 C65 2px ( 0.189), 835 C65 2pz ( 0.158),
844 C67 2pz (-0.106), 949 H20 1s ( 0.120), 979 H57 1s ( 0.114), 989 H69 1s (-0.111),
991 H70 1s ( 0.105),
205 -0.5126 2.0000 136 N12 2s (-0.133), 139 N12 2px ( 0.142), 142 N12 2py ( 0.208), 169 N13 2px (-0.160),
232 N15 2py (-0.186), 442 O5 2py (-0.250), 469 O6 2px ( 0.144), 475 O6 2pz ( 0.140),
505 O7 2pz (-0.165), 559 O9 2px (-0.191), 592 C18 2pz (-0.126), 725 C44 2py ( 0.126),
752 C49 2py (-0.226), 772 C52 2pz (-0.152), 973 H51 1s (-0.145),
206 -0.5033 2.0000 963 H39 1s ( 0.391), 1007 H87 1s ( 0.481),
207 -0.5028 2.0000 963 H39 1s ( 0.498), 1007 H87 1s ( 0.542),
208 -0.4965 2.0000 58 DY1 4f2- ( 0.146), 61 DY1 4f1- ( 0.159), 64 DY1 4f0 (-0.168), 139 N12 2px (-0.144),
142 N12 2py (-0.183), 145 N12 2pz (-0.129), 175 N13 2pz (-0.183), 754 C49 2pz ( 0.186),
763 C50 2pz (-0.135), 772 C52 2pz (-0.140), 777 C53 2px (-0.126), 779 C53 2py ( 0.127),
849 C68 2px ( 0.149), 961 H35 1s (-0.181), 963 H39 1s (-0.251), 977 H55 1s (-0.130),
979 H57 1s ( 0.171), 1007 H87 1s ( 0.226),
209 -0.4958 2.0000 961 H35 1s ( 0.421), 963 H39 1s ( 0.521), 1007 H87 1s (-0.599),
210 -0.4936 2.0000 58 DY1 4f2- ( 0.370), 61 DY1 4f1- ( 0.223), 853 C68 2pz ( 0.194),
211 -0.4902 2.0000 70 DY1 4f2+ ( 0.492), 73 DY1 4f3+ ( 0.543),
212 -0.4898 2.0000 55 DY1 4f3- ( 0.312), 61 DY1 4f1- ( 0.415), 70 DY1 4f2+ (-0.366), 73 DY1 4f3+ ( 0.623),
213 -0.4897 2.0000 61 DY1 4f1- (-0.582), 67 DY1 4f1+ (-0.363), 70 DY1 4f2+ (-0.613),
214 -0.4893 2.0000 58 DY1 4f2- ( 0.626), 67 DY1 4f1+ ( 0.422),
215 -0.4888 2.0000 61 DY1 4f1- (-0.448), 67 DY1 4f1+ ( 0.680),
216 -0.4886 2.0000 961 H35 1s ( 0.819), 963 H39 1s (-0.500),
217 -0.4879 2.0000 55 DY1 4f3- (-0.529), 64 DY1 4f0 ( 0.743),
218 -0.4858 2.0000 55 DY1 4f3- ( 0.538), 64 DY1 4f0 ( 0.536), 73 DY1 4f3+ (-0.292),
219 -0.4833 2.0000 55 DY1 4f3- (-0.313), 58 DY1 4f2- (-0.272), 142 N12 2py (-0.182), 795 C58 2px ( 0.177),
806 C59 2py ( 0.176), 822 C63 2px (-0.229),
220 -0.4813 2.0000 61 DY1 4f1- ( 0.166), 64 DY1 4f0 (-0.172), 73 DY1 4f3+ (-0.127), 142 N12 2py ( 0.250),
145 N12 2pz ( 0.150), 199 N14 2px (-0.194), 442 O5 2py ( 0.141), 655 C30 2pz ( 0.126),
680 C36 2py ( 0.143), 752 C49 2py ( 0.162), 788 C56 2py ( 0.182), 804 C59 2px (-0.200),
813 C61 2px ( 0.143), 826 C63 2pz ( 0.228), 831 C65 2px ( 0.177), 981 H60 1s ( 0.149),
987 H66 1s ( 0.161),
221 -0.4766 2.0000 142 N12 2py ( 0.122), 145 N12 2pz ( 0.129), 256 N16 2s (-0.115), 352 O2 2py ( 0.160),
379 O3 2px ( 0.125), 382 O3 2py ( 0.113), 651 C30 2px ( 0.132), 653 C30 2py ( 0.127),
682 C36 2pz ( 0.142), 696 C38 2px ( 0.176), 698 C38 2py ( 0.123), 705 C40 2px ( 0.160),
707 C40 2py ( 0.182), 723 C44 2px (-0.215), 725 C44 2py (-0.154), 734 C46 2py (-0.143),
741 C47 2px ( 0.167), 750 C49 2px (-0.110), 768 C52 2px ( 0.179), 777 C53 2px (-0.180),
786 C56 2px (-0.138), 804 C59 2px ( 0.118), 971 H48 1s (-0.152), 975 H54 1s (-0.117),
222 -0.4714 2.0000 55 DY1 4f3- (-0.116), 115 N11 2pz ( 0.165), 169 N13 2px ( 0.180), 172 N13 2py (-0.123),
175 N13 2pz (-0.208), 229 N15 2px (-0.112), 256 N16 2s (-0.158), 349 O2 2px ( 0.155),
352 O2 2py ( 0.178), 355 O2 2pz ( 0.150), 379 O3 2px ( 0.174), 382 O3 2py ( 0.115),
559 O9 2px (-0.116), 592 C18 2pz ( 0.108), 599 C21 2py (-0.104), 601 C21 2pz (-0.127),
633 C28 2px ( 0.105), 649 C30 2s (-0.159), 651 C30 2px ( 0.194), 653 C30 2py ( 0.127),
658 C32 2s ( 0.105), 667 C34 2s (-0.162), 669 C34 2px (-0.149), 678 C36 2px ( 0.134),
680 C36 2py ( 0.115), 682 C36 2pz ( 0.160), 685 C37 2s ( 0.115), 687 C37 2px (-0.130),
689 C37 2py (-0.119), 754 C49 2pz ( 0.113), 759 C50 2px ( 0.128), 763 C50 2pz (-0.119),
777 C53 2px ( 0.113), 871 C72 2pz ( 0.110), 880 C75 2pz (-0.104), 887 C76 2py (-0.115),
947 H19 1s ( 0.117), 973 H51 1s (-0.168),
223 -0.4695 2.0000 58 DY1 4f2- (-0.123), 67 DY1 4f1+ (-0.115), 142 N12 2py (-0.184), 145 N12 2pz (-0.138),
166 N13 2s (-0.131), 169 N13 2px (-0.208), 172 N13 2py ( 0.169), 175 N13 2pz ( 0.215),
349 O2 2px ( 0.137), 352 O2 2py ( 0.165), 355 O2 2pz ( 0.166), 379 O3 2px ( 0.156),
385 O3 2pz ( 0.111), 601 C21 2pz ( 0.118), 626 C26 2py ( 0.142), 651 C30 2px ( 0.137),
655 C30 2pz ( 0.126), 678 C36 2px ( 0.141), 680 C36 2py ( 0.171), 750 C49 2px ( 0.181),
786 C56 2px ( 0.119), 849 C68 2px (-0.171), 869 C72 2py ( 0.134), 973 H51 1s ( 0.147),
979 H57 1s (-0.132), 993 H73 1s (-0.135),
224 -0.4670 2.0000 61 DY1 4f1- (-0.115), 64 DY1 4f0 ( 0.143), 115 N11 2pz (-0.176), 145 N12 2pz (-0.122),
169 N13 2px ( 0.157), 172 N13 2py (-0.199), 175 N13 2pz (-0.195), 205 N14 2pz ( 0.134),
292 N17 2py ( 0.145), 295 N17 2pz (-0.123), 322 O92 2py ( 0.101), 505 O7 2pz (-0.170),
590 C18 2py ( 0.137), 599 C21 2py (-0.161), 610 C22 2pz ( 0.112), 628 C26 2pz (-0.156),
637 C28 2pz (-0.126), 700 C38 2pz ( 0.118), 718 C42 2pz ( 0.122), 725 C44 2py ( 0.112),
727 C44 2pz (-0.123), 743 C47 2py ( 0.116), 754 C49 2pz (-0.119), 768 C52 2px (-0.114),
772 C52 2pz (-0.161), 788 C56 2py ( 0.118), 844 C67 2pz ( 0.135), 871 C72 2pz (-0.136),
880 C75 2pz ( 0.115), 889 C76 2pz (-0.106), 898 C78 2pz ( 0.115), 916 C82 2pz ( 0.112),
965 H41 1s ( 0.106),
225 -0.4608 2.0000 175 N13 2pz ( 0.159), 202 N14 2py ( 0.152), 592 C18 2pz (-0.155), 601 C21 2pz ( 0.155),
608 C22 2py (-0.164), 610 C22 2pz ( 0.252), 628 C26 2pz (-0.284), 637 C28 2pz (-0.188),
655 C30 2pz ( 0.152), 750 C49 2px (-0.149), 770 C52 2py ( 0.147), 826 C63 2pz (-0.187),
949 H20 1s ( 0.183),
226 -0.4573 2.0000 115 N11 2pz (-0.193), 142 N12 2py ( 0.228), 145 N12 2pz ( 0.287), 169 N13 2px ( 0.219),
205 N14 2pz (-0.153), 741 C47 2px (-0.163), 871 C72 2pz (-0.204), 880 C75 2pz ( 0.214),
898 C78 2pz ( 0.145), 971 H48 1s ( 0.166), 991 H70 1s (-0.179),
227 -0.4536 2.0000 142 N12 2py (-0.148), 205 N14 2pz ( 0.177), 292 N17 2py (-0.152), 295 N17 2pz ( 0.165),
442 O5 2py (-0.189), 505 O7 2pz ( 0.160), 718 C42 2pz (-0.135), 727 C44 2pz ( 0.138),
736 C46 2pz (-0.138), 741 C47 2px ( 0.142), 745 C47 2pz ( 0.198), 752 C49 2py (-0.257),
761 C50 2py ( 0.134), 770 C52 2py (-0.162), 772 C52 2pz ( 0.166), 844 C67 2pz (-0.139),
860 C71 2py ( 0.148),
228 -0.4495 2.0000 139 N12 2px ( 0.224), 142 N12 2py ( 0.124), 169 N13 2px ( 0.244), 175 N13 2pz (-0.144),
205 N14 2pz ( 0.208), 229 N15 2px ( 0.175), 633 C28 2px (-0.126), 741 C47 2px (-0.124),
750 C49 2px ( 0.174), 768 C52 2px ( 0.243), 777 C53 2px (-0.204), 786 C56 2px (-0.180),
849 C68 2px (-0.163), 912 C82 2px (-0.129), 971 H48 1s ( 0.141), 973 H51 1s ( 0.124),
975 H54 1s (-0.148), 979 H57 1s ( 0.197), 991 H70 1s (-0.123),
229 -0.4467 2.0000 229 N15 2px ( 0.392), 597 C21 2px (-0.201), 615 C24 2px (-0.202), 624 C26 2px ( 0.298),
633 C28 2px (-0.240), 642 C29 2px ( 0.243),
230 -0.4404 2.0000 109 N11 2px (-0.160), 112 N11 2py (-0.146), 145 N12 2pz ( 0.144), 172 N13 2py ( 0.116),
175 N13 2pz ( 0.131), 202 N14 2py (-0.174), 205 N14 2pz ( 0.198), 292 N17 2py ( 0.111),
295 N17 2pz (-0.139), 725 C44 2py ( 0.123), 736 C46 2pz ( 0.149), 745 C47 2pz (-0.177),
754 C49 2pz ( 0.214), 757 C50 2s ( 0.133), 763 C50 2pz (-0.130), 770 C52 2py ( 0.138),
772 C52 2pz ( 0.184), 788 C56 2py (-0.194), 797 C58 2py ( 0.162), 806 C59 2py (-0.110),
808 C59 2pz ( 0.152), 835 C65 2pz (-0.111), 853 C68 2pz (-0.109), 912 C82 2px ( 0.123),
983 H62 1s (-0.116),
231 -0.4347 2.0000 106 N11 2s (-0.181), 109 N11 2px ( 0.339), 112 N11 2py ( 0.266), 115 N11 2pz (-0.208),
871 C72 2pz (-0.208), 876 C75 2px (-0.181), 885 C76 2px ( 0.183), 889 C76 2pz (-0.177),
903 C80 2px ( 0.193), 912 C82 2px (-0.212), 999 H79 1s (-0.218),
232 -0.4219 0.0000 172 N13 2py (-0.191), 175 N13 2pz ( 0.172), 202 N14 2py ( 0.188), 295 N17 2pz (-0.137),
442 O5 2py (-0.160), 505 O7 2pz ( 0.150), 562 O9 2py (-0.140), 736 C46 2pz ( 0.211),
745 C47 2pz (-0.220), 754 C49 2pz ( 0.242), 761 C50 2py ( 0.228), 763 C50 2pz (-0.224),
770 C52 2py (-0.235), 788 C56 2py ( 0.223), 797 C58 2py (-0.232), 806 C59 2py ( 0.141),
844 C67 2pz (-0.155), 930 C84 2px ( 0.214), 934 C84 2pz (-0.139),
233 -0.4114 0.0000 930 C84 2px ( 0.668), 934 C84 2pz (-0.468),
234 -0.4105 0.0000 262 N16 2py ( 0.400), 265 N16 2pz ( 0.314), 626 C26 2py ( 0.205), 649 C30 2s (-0.222),
653 C30 2py ( 0.346), 655 C30 2pz ( 0.290), 667 C34 2s (-0.212), 669 C34 2px (-0.292),
671 C34 2py ( 0.282), 673 C34 2pz ( 0.253), 959 H33 1s ( 0.283),
235 -0.3935 0.0000 232 N15 2py ( 0.337), 622 C26 2s (-0.308), 626 C26 2py ( 0.605), 628 C26 2pz ( 0.362),
236 -0.3786 0.0000 292 N17 2py (-0.264), 694 C38 2s (-0.383), 696 C38 2px (-0.418), 698 C38 2py ( 0.506),
700 C38 2pz ( 0.446),
237 -0.3761 0.0000 651 C30 2px ( 0.580), 669 C34 2px ( 0.613),
238 -0.3587 0.0000 235 N15 2pz (-0.222), 262 N16 2py ( 0.338), 265 N16 2pz (-0.401), 385 O3 2pz (-0.218),
644 C29 2py (-0.203), 646 C29 2pz ( 0.252), 662 C32 2py ( 0.251), 664 C32 2pz (-0.296),
680 C36 2py (-0.233), 682 C36 2pz ( 0.287), 689 C37 2py (-0.244), 691 C37 2pz ( 0.319),
239 -0.3528 0.0000 109 N11 2px ( 0.296), 112 N11 2py (-0.379), 319 O92 2px ( 0.191), 409 O4 2px ( 0.216),
412 O4 2py (-0.239), 885 C76 2px (-0.207), 887 C76 2py ( 0.247), 894 C78 2px ( 0.246),
896 C78 2py (-0.294), 912 C82 2px (-0.272), 914 C82 2py ( 0.324), 921 C83 2px (-0.346),
923 C83 2py ( 0.363),
240 -0.3394 0.0000 232 N15 2py (-0.170), 235 N15 2pz ( 0.315), 355 O2 2pz (-0.177), 385 O3 2pz (-0.185),
601 C21 2pz (-0.179), 617 C24 2py (-0.182), 619 C24 2pz ( 0.261), 635 C28 2py ( 0.171),
637 C28 2pz (-0.300), 653 C30 2py (-0.268), 655 C30 2pz ( 0.315), 671 C34 2py ( 0.252),
673 C34 2pz (-0.310), 682 C36 2pz ( 0.184), 689 C37 2py (-0.247), 691 C37 2pz ( 0.317),
241 -0.3329 0.0000 199 N14 2px (-0.290), 205 N14 2pz (-0.226), 289 N17 2px (-0.316), 292 N17 2py (-0.273),
696 C38 2px ( 0.279), 698 C38 2py ( 0.238), 714 C42 2px (-0.321), 716 C42 2py (-0.296),
732 C46 2px ( 0.240), 734 C46 2py ( 0.208), 795 C58 2px ( 0.214), 799 C58 2pz ( 0.175),
813 C61 2px (-0.277), 817 C61 2pz (-0.248), 831 C65 2px ( 0.239), 835 C65 2pz ( 0.189),
242 -0.3318 0.0000 199 N14 2px (-0.308), 205 N14 2pz (-0.243), 289 N17 2px ( 0.315), 292 N17 2py ( 0.277),
696 C38 2px (-0.291), 698 C38 2py (-0.249), 714 C42 2px ( 0.330), 716 C42 2py ( 0.302),
732 C46 2px (-0.231), 734 C46 2py (-0.210), 795 C58 2px ( 0.226), 799 C58 2pz ( 0.185),
813 C61 2px (-0.306), 817 C61 2pz (-0.272), 831 C65 2px ( 0.268), 835 C65 2pz ( 0.220),
243 -0.3108 0.0000 112 N11 2py (-0.243), 876 C75 2px (-0.378), 878 C75 2py ( 0.467), 894 C78 2px ( 0.300),
896 C78 2py (-0.365), 903 C80 2px (-0.346), 905 C80 2py ( 0.429), 921 C83 2px ( 0.278),
923 C83 2py (-0.299),
244 -0.3099 0.0000 235 N15 2pz ( 0.229), 599 C21 2py ( 0.241), 601 C21 2pz (-0.409), 617 C24 2py (-0.214),
619 C24 2pz ( 0.314), 626 C26 2py ( 0.229), 628 C26 2pz (-0.343), 646 C29 2pz ( 0.240),
862 C71 2pz ( 0.239),
245 -0.3079 0.0000 502 O7 2py (-0.291), 840 C67 2px ( 0.346), 842 C67 2py ( 0.565), 858 C71 2px ( 0.318),
862 C71 2pz ( 0.461),
246 -0.3031 0.0000 502 O7 2py ( 0.301), 840 C67 2px (-0.358), 842 C67 2py (-0.571), 858 C71 2px ( 0.396),
862 C71 2pz ( 0.530),
247 -0.2945 0.0000 696 C38 2px (-0.197), 705 C40 2px ( 0.197), 723 C44 2px (-0.190), 732 C46 2px ( 0.199),
795 C58 2px ( 0.364), 799 C58 2pz ( 0.297), 804 C59 2px (-0.324), 808 C59 2pz (-0.273),
822 C63 2px ( 0.336), 824 C63 2py ( 0.183), 826 C63 2pz ( 0.293), 831 C65 2px (-0.336),
833 C65 2py (-0.186), 835 C65 2pz (-0.287),
248 -0.2909 0.0000 696 C38 2px ( 0.364), 698 C38 2py ( 0.323), 705 C40 2px (-0.382), 707 C40 2py (-0.337),
723 C44 2px ( 0.318), 725 C44 2py ( 0.297), 732 C46 2px (-0.389), 734 C46 2py (-0.357),
795 C58 2px ( 0.232), 822 C63 2px ( 0.204), 862 C71 2pz ( 0.219),
249 -0.2850 0.0000 601 C21 2pz ( 0.321), 610 C22 2pz (-0.264), 628 C26 2pz ( 0.273), 635 C28 2py ( 0.202),
637 C28 2pz (-0.364), 653 C30 2py (-0.225), 655 C30 2pz ( 0.247), 662 C32 2py ( 0.342),
664 C32 2pz (-0.395), 689 C37 2py ( 0.285), 691 C37 2pz (-0.393),
250 -0.2674 0.0000 876 C75 2px (-0.316), 878 C75 2py ( 0.383), 885 C76 2px ( 0.376), 887 C76 2py (-0.471),
896 C78 2py ( 0.286), 912 C82 2px ( 0.343), 914 C82 2py (-0.404), 921 C83 2px (-0.466),
923 C83 2py ( 0.474),
251 -0.2600 0.0000 601 C21 2pz ( 0.310), 608 C22 2py ( 0.236), 610 C22 2pz (-0.351), 619 C24 2pz ( 0.242),
637 C28 2pz (-0.273), 644 C29 2py (-0.342), 646 C29 2pz ( 0.401), 653 C30 2py ( 0.256),
655 C30 2pz (-0.320), 680 C36 2py ( 0.317), 682 C36 2pz (-0.387), 689 C37 2py (-0.311),
691 C37 2pz ( 0.415),
252 -0.2542 0.0000 955 H27 1s ( 0.968), 957 H31 1s (-0.998),
253 -0.2461 0.0000 526 O8 2s ( 0.732), 535 O8 2pz ( 0.434), 943 C88 2pz ( 0.796),
254 -0.2427 0.0000 466 O6 2s ( 0.794), 472 O6 2py ( 0.582), 928 C84 2s (-0.468), 932 C84 2py ( 0.839),
255 -0.2385 0.0000 166 N13 2s ( 0.215), 556 O9 2s (-0.377), 705 C40 2px (-0.248), 707 C40 2py (-0.224),
714 C42 2px ( 0.260), 716 C42 2py ( 0.230), 723 C44 2px (-0.219), 725 C44 2py (-0.196),
757 C50 2s ( 0.229), 759 C50 2px ( 0.244), 761 C50 2py ( 0.207), 804 C59 2px (-0.291),
808 C59 2pz (-0.242), 813 C61 2px ( 0.338), 817 C61 2pz ( 0.294), 822 C63 2px (-0.322),
826 C63 2pz (-0.277), 831 C65 2px ( 0.243), 835 C65 2pz ( 0.209), 943 C88 2pz ( 0.201),
945 H10 1s ( 0.218),
256 -0.2353 0.0000 696 C38 2px ( 0.272), 698 C38 2py ( 0.240), 705 C40 2px (-0.362), 707 C40 2py (-0.331),
714 C42 2px ( 0.394), 716 C42 2py ( 0.352), 723 C44 2px (-0.359), 725 C44 2py (-0.343),
732 C46 2px ( 0.274), 734 C46 2py ( 0.255), 795 C58 2px (-0.203), 804 C59 2px ( 0.253),
808 C59 2pz ( 0.219), 813 C61 2px (-0.269), 817 C61 2pz (-0.234), 822 C63 2px ( 0.247),
826 C63 2pz ( 0.214),
257 -0.2349 0.0000 235 N15 2pz (-0.196), 601 C21 2pz ( 0.286), 608 C22 2py ( 0.232), 610 C22 2pz (-0.346),
617 C24 2py (-0.241), 619 C24 2pz ( 0.376), 626 C26 2py ( 0.219), 628 C26 2pz (-0.348),
637 C28 2pz ( 0.283), 662 C32 2py (-0.223), 664 C32 2pz ( 0.261), 671 C34 2py ( 0.281),
673 C34 2pz (-0.345), 680 C36 2py (-0.312), 682 C36 2pz ( 0.373), 691 C37 2pz (-0.254),
258 -0.2305 0.0000 556 O9 2s (-0.690), 759 C50 2px ( 0.397), 761 C50 2py ( 0.423), 945 H10 1s ( 0.473),
259 -0.2292 0.0000 112 N11 2py ( 0.277), 878 C75 2py (-0.267), 885 C76 2px (-0.296), 887 C76 2py ( 0.384),
894 C78 2px ( 0.359), 896 C78 2py (-0.425), 903 C80 2px (-0.402), 905 C80 2py ( 0.478),
912 C82 2px ( 0.419), 914 C82 2py (-0.492), 921 C83 2px (-0.269), 923 C83 2py ( 0.277),
260 -0.2213 0.0000 265 N16 2pz ( 0.261), 619 C24 2pz ( 0.262), 628 C26 2pz (-0.336), 637 C28 2pz ( 0.480),
644 C29 2py ( 0.406), 646 C29 2pz (-0.422), 653 C30 2py (-0.305), 655 C30 2pz ( 0.391),
662 C32 2py ( 0.272), 664 C32 2pz (-0.321), 671 C34 2py (-0.252), 673 C34 2pz ( 0.318),
680 C36 2py ( 0.264), 682 C36 2pz (-0.296),
261 -0.2086 0.0000 136 N12 2s (-0.503), 166 N13 2s (-0.859), 588 C18 2px ( 0.623),
262 -0.2039 0.0000 136 N12 2s ( 0.805), 588 C18 2px ( 0.585),
263 -0.2023 0.0000 136 N12 2s (-0.487), 166 N13 2s ( 0.385), 172 N13 2py ( 0.675), 739 C47 2s (-0.456),
743 C47 2py ( 0.748), 867 C72 2px (-0.427),
264 -0.2003 0.0000 139 N12 2px ( 0.727), 142 N12 2py (-0.400), 847 C68 2s ( 0.459), 851 C68 2py (-0.610),
865 C72 2s (-0.414), 867 C72 2px ( 0.628),
265 -0.1992 0.0000 142 N12 2py (-0.486), 145 N12 2pz ( 0.700), 775 C53 2s (-0.503), 781 C53 2pz ( 0.734),
851 C68 2py (-0.371),
266 -0.1975 0.0000 175 N13 2pz ( 0.664), 784 C56 2s (-0.503), 790 C56 2pz ( 0.866),
267 -0.1905 0.0000 565 O9 2pz ( 0.713), 945 H10 1s (-0.935),
268 -0.1888 0.0000 316 O92 2s (-0.546), 325 O92 2pz ( 0.318), 346 O2 2s (-0.467), 685 C37 2s ( 0.490),
689 C37 2py ( 0.413), 919 C83 2s ( 0.603), 921 C83 2px (-0.348), 923 C83 2py (-0.380),
925 C83 2pz ( 0.315), 945 H10 1s ( 0.354),
269 -0.1862 0.0000 526 O8 2s (-0.359), 529 O8 2px (-0.385), 535 O8 2pz ( 0.480), 781 C53 2pz ( 0.311),
838 C67 2s ( 0.581), 840 C67 2px (-0.466), 844 C67 2pz ( 0.607), 858 C71 2px (-0.364),
945 H10 1s (-0.368),
270 -0.1848 0.0000 469 O6 2px ( 0.488), 685 C37 2s ( 0.351), 838 C67 2s ( 0.329), 856 C71 2s (-0.653),
858 C71 2px ( 0.529), 860 C71 2py (-0.337),
271 -0.1844 0.0000 316 O92 2s ( 0.423), 346 O2 2s (-0.527), 352 O2 2py ( 0.374), 685 C37 2s ( 0.657),
689 C37 2py ( 0.490), 691 C37 2pz ( 0.355), 856 C71 2s ( 0.394), 919 C83 2s (-0.511),
272 -0.1719 0.0000 106 N11 2s (-0.558), 115 N11 2pz ( 0.370), 226 N15 2s ( 0.294), 256 N16 2s ( 0.498),
376 O3 2s (-0.385), 379 O3 2px ( 0.325), 406 O4 2s ( 0.553), 415 O4 2pz ( 0.480),
685 C37 2s ( 0.431), 687 C37 2px ( 0.361), 910 C82 2s ( 0.324), 916 C82 2pz ( 0.474),
919 C83 2s (-0.563), 925 C83 2pz ( 0.539),
273 -0.1717 0.0000 496 O7 2s (-0.379), 757 C50 2s ( 0.347), 770 C52 2py (-0.318), 772 C52 2pz (-0.299),
775 C53 2s (-0.308), 838 C67 2s ( 0.591), 856 C71 2s ( 0.493),
274 -0.1714 0.0000 106 N11 2s (-0.375), 226 N15 2s (-0.330), 256 N16 2s (-0.545), 376 O3 2s ( 0.454),
379 O3 2px (-0.385), 406 O4 2s ( 0.426), 415 O4 2pz ( 0.381), 635 C28 2py ( 0.280),
685 C37 2s (-0.548), 687 C37 2px (-0.415), 838 C67 2s (-0.291), 916 C82 2pz ( 0.289),
919 C83 2s (-0.541), 925 C83 2pz ( 0.356),
275 -0.1689 0.0000 196 N14 2s (-0.579), 286 N17 2s ( 0.306), 736 C46 2pz ( 0.413), 745 C47 2pz ( 0.309),
754 C49 2pz ( 0.387), 761 C50 2py (-0.345), 763 C50 2pz ( 0.316), 795 C58 2px ( 0.310),
799 C58 2pz (-0.331), 969 H45 1s (-0.301), 971 H48 1s (-0.290), 979 H57 1s ( 0.293),
981 H60 1s ( 0.385),
276 -0.1667 0.0000 196 N14 2s (-0.457), 286 N17 2s (-0.574), 736 C46 2pz (-0.497), 745 C47 2pz (-0.348),
856 C71 2s (-0.287), 969 H45 1s ( 0.418), 981 H60 1s ( 0.302),
277 -0.1649 0.0000 106 N11 2s ( 0.344), 115 N11 2pz ( 0.343), 871 C72 2pz ( 0.524), 876 C75 2px ( 0.356),
880 C75 2pz ( 0.619), 997 H77 1s (-0.552),
278 -0.1644 0.0000 226 N15 2s (-0.639), 232 N15 2py ( 0.345), 259 N16 2px ( 0.473), 376 O3 2s (-0.400),
631 C28 2s ( 0.514), 635 C28 2py ( 0.495), 642 C29 2px ( 0.347), 687 C37 2px ( 0.513),
279 -0.1644 0.0000 286 N17 2s (-0.687), 295 N17 2pz ( 0.478), 694 C38 2s ( 0.549), 700 C38 2pz ( 0.628),
965 H41 1s ( 0.444),
280 -0.1639 0.0000 196 N14 2s (-0.315), 199 N14 2px (-0.275), 202 N14 2py ( 0.427), 295 N17 2pz ( 0.387),
694 C38 2s ( 0.382), 700 C38 2pz ( 0.375), 736 C46 2pz ( 0.297), 745 C47 2pz ( 0.276),
788 C56 2py ( 0.411), 797 C58 2py ( 0.321), 829 C65 2s ( 0.399), 831 C65 2px (-0.276),
833 C65 2py ( 0.495), 985 H64 1s ( 0.360),
281 -0.1619 0.0000 226 N15 2s ( 0.389), 229 N15 2px (-0.393), 590 C18 2py ( 0.442), 592 C18 2pz ( 0.317),
597 C21 2px (-0.453), 599 C21 2py ( 0.447), 601 C21 2pz ( 0.393), 604 C22 2s ( 0.315),
951 H23 1s (-0.624),
282 -0.1611 0.0000 436 O5 2s (-0.409), 442 O5 2py ( 0.266), 496 O7 2s ( 0.409), 499 O7 2px (-0.268),
741 C47 2px ( 0.257), 743 C47 2py ( 0.270), 750 C49 2px ( 0.494), 768 C52 2px (-0.269),
772 C52 2pz ( 0.275), 777 C53 2px (-0.282), 838 C67 2s (-0.490), 840 C67 2px (-0.324),
849 C68 2px ( 0.382), 856 C71 2s ( 0.472), 862 C71 2pz (-0.283),
283 -0.1605 0.0000 199 N14 2px ( 0.285), 202 N14 2py (-0.353), 763 C50 2pz (-0.330), 768 C52 2px ( 0.302),
770 C52 2py ( 0.540), 786 C56 2px ( 0.449), 793 C58 2s ( 0.301), 833 C65 2py (-0.344),
951 H23 1s ( 0.275), 975 H54 1s (-0.330), 985 H64 1s (-0.311),
284 -0.1576 0.0000 295 N17 2pz (-0.481), 694 C38 2s (-0.376), 700 C38 2pz (-0.263), 730 C46 2s ( 0.384),
734 C46 2py (-0.249), 741 C47 2px ( 0.319), 743 C47 2py ( 0.310), 750 C49 2px ( 0.270),
754 C49 2pz ( 0.477), 757 C50 2s (-0.425), 761 C50 2py (-0.364), 766 C52 2s (-0.327),
768 C52 2px ( 0.308), 786 C56 2px ( 0.284), 788 C56 2py ( 0.364), 969 H45 1s ( 0.274),
989 H69 1s ( 0.285), 991 H70 1s (-0.316),
285 -0.1552 0.0000 406 O4 2s (-0.349), 874 C75 2s (-0.509), 901 C80 2s (-0.468), 907 C80 2pz ( 0.422),
916 C82 2pz ( 0.425), 919 C83 2s ( 0.568), 921 C83 2px ( 0.400), 923 C83 2py ( 0.421),
999 H79 1s ( 0.457), 1001 H81 1s ( 0.697),
286 -0.1544 0.0000 739 C47 2s ( 0.387), 741 C47 2px ( 0.495), 748 C49 2s (-0.498), 752 C49 2py ( 0.654),
766 C52 2s ( 0.422), 772 C52 2pz (-0.480),
287 -0.1500 0.0000 196 N14 2s ( 0.481), 496 O7 2s ( 0.401), 768 C52 2px ( 0.395), 777 C53 2px ( 0.486),
793 C58 2s (-0.757), 840 C67 2px (-0.453),
288 -0.1491 0.0000 226 N15 2s ( 0.430), 256 N16 2s (-0.310), 259 N16 2px ( 0.385), 586 C18 2s ( 0.347),
590 C18 2py (-0.383), 595 C21 2s (-0.566), 631 C28 2s (-0.336), 640 C29 2s ( 0.608),
642 C29 2px ( 0.338), 678 C36 2px ( 0.404), 685 C37 2s (-0.388), 784 C56 2s ( 0.373),
829 C65 2s (-0.322),
289 -0.1489 0.0000 436 O5 2s ( 0.430), 730 C46 2s (-0.654), 748 C49 2s ( 0.379), 849 C68 2px ( 0.438),
856 C71 2s (-0.430), 858 C71 2px (-0.454), 862 C71 2pz ( 0.353), 869 C72 2py ( 0.330),
991 H70 1s (-0.364),
290 -0.1475 0.0000 196 N14 2s (-0.365), 226 N15 2s ( 0.260), 436 O5 2s ( 0.264), 496 O7 2s ( 0.337),
631 C28 2s (-0.255), 640 C29 2s ( 0.319), 642 C29 2px ( 0.276), 678 C36 2px ( 0.288),
685 C37 2s (-0.267), 772 C52 2pz (-0.253), 784 C56 2s (-0.440), 793 C58 2s ( 0.329),
829 C65 2s ( 0.477), 840 C67 2px (-0.385), 842 C67 2py ( 0.270), 860 C71 2py (-0.258),
979 H57 1s ( 0.299), 983 H62 1s (-0.372), 987 H66 1s (-0.270),
291 -0.1468 0.0000 232 N15 2py (-0.319), 590 C18 2py ( 0.350), 595 C21 2s ( 0.560), 613 C24 2s ( 0.392),
633 C28 2px ( 0.317), 635 C28 2py (-0.369), 637 C28 2pz (-0.290), 642 C29 2px ( 0.478),
730 C46 2s ( 0.340), 829 C65 2s (-0.357), 844 C67 2pz (-0.314),
292 -0.1464 0.0000 232 N15 2py (-0.268), 286 N17 2s ( 0.243), 590 C18 2py ( 0.286), 595 C21 2s ( 0.457),
613 C24 2s ( 0.317), 633 C28 2px ( 0.295), 635 C28 2py (-0.323), 637 C28 2pz (-0.264),
642 C29 2px ( 0.458), 658 C32 2s (-0.250), 730 C46 2s (-0.447), 739 C47 2s ( 0.295),
772 C52 2pz ( 0.254), 844 C67 2pz ( 0.273), 860 C71 2py ( 0.233), 869 C72 2py (-0.292),
871 C72 2pz ( 0.237), 874 C75 2s ( 0.336), 925 C83 2pz (-0.268), 967 H43 1s ( 0.232),
993 H73 1s (-0.268),
293 -0.1453 0.0000 286 N17 2s (-0.441), 703 C40 2s ( 0.339), 716 C42 2py ( 0.315), 730 C46 2s ( 0.615),
752 C49 2py ( 0.442), 844 C67 2pz ( 0.318), 860 C71 2py ( 0.515), 965 H41 1s (-0.330),
967 H43 1s (-0.430), 989 H69 1s (-0.318),
294 -0.1442 0.0000 590 C18 2py ( 0.385), 595 C21 2s ( 0.415), 642 C29 2px (-0.376), 658 C32 2s ( 0.699),
676 C36 2s ( 0.495), 678 C36 2px ( 0.476), 685 C37 2s (-0.573), 689 C37 2py ( 0.471),
691 C37 2pz ( 0.354), 959 H33 1s (-0.470),
295 -0.1437 0.0000 106 N11 2s ( 0.339), 406 O4 2s ( 0.259), 436 O5 2s (-0.253), 694 C38 2s (-0.249),
714 C42 2px ( 0.248), 716 C42 2py (-0.262), 721 C44 2s (-0.245), 739 C47 2s ( 0.246),
777 C53 2px ( 0.245), 829 C65 2s ( 0.228), 847 C68 2s ( 0.353), 860 C71 2py ( 0.278),
865 C72 2s ( 0.406), 869 C72 2py ( 0.314), 874 C75 2s (-0.401), 910 C82 2s (-0.418),
925 C83 2pz ( 0.440), 965 H41 1s ( 0.249), 967 H43 1s ( 0.386), 969 H45 1s ( 0.265),
971 H48 1s (-0.425), 995 H74 1s (-0.289),
296 -0.1427 0.0000 592 C18 2pz ( 0.363), 595 C21 2s ( 0.395), 752 C49 2py (-0.311), 766 C52 2s ( 0.579),
777 C53 2px ( 0.441), 779 C53 2py ( 0.398), 786 C56 2px (-0.434), 860 C71 2py (-0.300),
947 H19 1s (-0.300), 975 H54 1s (-0.565), 979 H57 1s (-0.384),
297 -0.1421 0.0000 721 C44 2s (-0.259), 730 C46 2s ( 0.346), 741 C47 2px (-0.250), 745 C47 2pz ( 0.278),
748 C49 2s ( 0.430), 786 C56 2px (-0.244), 788 C56 2py ( 0.256), 793 C58 2s ( 0.397),
802 C59 2s (-0.303), 829 C65 2s (-0.270), 849 C68 2px ( 0.423), 851 C68 2py ( 0.244),
871 C72 2pz ( 0.454), 874 C75 2s ( 0.468), 971 H48 1s (-0.238), 991 H70 1s (-0.365),
995 H74 1s (-0.340),
298 -0.1409 0.0000 106 N11 2s ( 0.253), 739 C47 2s (-0.259), 741 C47 2px ( 0.456), 748 C49 2s (-0.379),
779 C53 2py (-0.321), 784 C56 2s (-0.272), 788 C56 2py ( 0.263), 797 C58 2py ( 0.282),
849 C68 2px (-0.325), 853 C68 2pz (-0.430), 860 C71 2py (-0.251), 910 C82 2s (-0.292),
925 C83 2pz ( 0.244), 971 H48 1s ( 0.434), 977 H55 1s (-0.379), 989 H69 1s (-0.412),
991 H70 1s ( 0.469),
299 -0.1405 0.0000 256 N16 2s ( 0.465), 376 O3 2s ( 0.327), 595 C21 2s (-0.304), 631 C28 2s ( 0.608),
640 C29 2s (-0.429), 676 C36 2s (-0.489), 678 C36 2px ( 0.459), 687 C37 2px (-0.412),
953 H25 1s (-0.326),
300 -0.1401 0.0000 930 C84 2px ( 0.591), 934 C84 2pz ( 0.835), 941 C88 2py (-0.464), 1003 H85 1s ( 0.833),
1005 H86 1s (-0.864), 1009 H89 1s (-0.454), 1013 H91 1s ( 0.479),
301 -0.1401 0.0000 934 C84 2pz ( 0.440), 939 C88 2px ( 0.531), 941 C88 2py ( 0.866), 1003 H85 1s ( 0.436),
1005 H86 1s (-0.458), 1009 H89 1s ( 0.823), 1013 H91 1s (-0.863),
302 -0.1394 0.0000 106 N11 2s (-0.344), 256 N16 2s (-0.263), 631 C28 2s (-0.315), 640 C29 2s ( 0.265),
676 C36 2s ( 0.246), 678 C36 2px (-0.263), 687 C37 2px ( 0.212), 730 C46 2s ( 0.207),
745 C47 2pz ( 0.227), 766 C52 2s ( 0.307), 777 C53 2px ( 0.224), 871 C72 2pz (-0.373),
880 C75 2pz (-0.396), 883 C76 2s ( 0.383), 892 C78 2s (-0.319), 894 C78 2px ( 0.369),
896 C78 2py ( 0.306), 898 C78 2pz (-0.232), 903 C80 2px ( 0.298), 905 C80 2py ( 0.238),
910 C82 2s ( 0.232), 912 C82 2px ( 0.312), 914 C82 2py ( 0.274), 916 C82 2pz ( 0.295),
919 C83 2s ( 0.343), 995 H74 1s ( 0.229), 997 H77 1s (-0.318), 999 H79 1s (-0.377),
303 -0.1388 0.0000 592 C18 2pz (-0.526), 766 C52 2s ( 0.412), 939 C88 2px ( 0.515), 947 H19 1s ( 0.535),
949 H20 1s (-0.372), 977 H55 1s ( 0.318), 1011 H90 1s ( 0.623),
304 -0.1383 0.0000 256 N16 2s ( 0.257), 590 C18 2py ( 0.269), 592 C18 2pz (-0.246), 595 C21 2s (-0.270),
615 C24 2px ( 0.316), 617 C24 2py ( 0.240), 676 C36 2s (-0.453), 687 C37 2px (-0.279),
745 C47 2pz (-0.242), 775 C53 2s ( 0.228), 865 C72 2s ( 0.245), 874 C75 2s ( 0.315),
892 C78 2s (-0.287), 901 C80 2s ( 0.266), 910 C82 2s (-0.238), 919 C83 2s ( 0.296),
939 C88 2px (-0.304), 949 H20 1s (-0.346), 953 H25 1s ( 0.433), 1011 H90 1s (-0.252),
1013 H91 1s ( 0.241),
305 -0.1380 0.0000 592 C18 2pz ( 0.418), 599 C21 2py ( 0.327), 615 C24 2px ( 0.371), 617 C24 2py ( 0.350),
676 C36 2s (-0.430), 874 C75 2s (-0.424), 910 C82 2s ( 0.384), 947 H19 1s (-0.456),
953 H25 1s ( 0.597),
306 -0.1376 0.0000 592 C18 2pz ( 0.346), 874 C75 2s ( 0.373), 901 C80 2s ( 0.318), 910 C82 2s (-0.547),
937 C88 2s ( 0.540), 939 C88 2px ( 0.593), 941 C88 2py (-0.411), 947 H19 1s (-0.362),
1009 H89 1s (-0.611), 1011 H90 1s ( 0.372), 1013 H91 1s (-0.575),
307 -0.1370 0.0000 928 C84 2s ( 1.125), 1003 H85 1s (-0.831), 1005 H86 1s (-0.822),
308 -0.1366 0.0000 874 C75 2s ( 0.489), 910 C82 2s (-0.583), 937 C88 2s (-0.774), 1009 H89 1s ( 0.493),
1013 H91 1s ( 0.465),
309 -0.1361 0.0000 106 N11 2s ( 0.273), 741 C47 2px (-0.302), 748 C49 2s ( 0.384), 766 C52 2s ( 0.264),
784 C56 2s (-0.405), 788 C56 2py ( 0.365), 793 C58 2s ( 0.425), 797 C58 2py ( 0.329),
802 C59 2s (-0.282), 829 C65 2s (-0.268), 853 C68 2pz ( 0.309), 865 C72 2s (-0.326),
869 C72 2py (-0.368), 910 C82 2s (-0.405), 971 H48 1s (-0.288), 989 H69 1s ( 0.404),
995 H74 1s ( 0.525),
310 -0.1356 0.0000 640 C29 2s (-0.530), 676 C36 2s ( 0.488), 937 C88 2s (-0.684), 959 H33 1s ( 0.447),
1011 H90 1s ( 0.572),
311 -0.1354 0.0000 259 N16 2px (-0.359), 595 C21 2s (-0.295), 640 C29 2s (-0.518), 649 C30 2s ( 0.284),
676 C36 2s ( 0.563), 687 C37 2px ( 0.362), 869 C72 2py (-0.473), 937 C88 2s ( 0.331),
959 H33 1s ( 0.324), 993 H73 1s (-0.368), 995 H74 1s ( 0.376), 1011 H90 1s (-0.307),
312 -0.1350 0.0000 640 C29 2s (-0.365), 676 C36 2s ( 0.424), 865 C72 2s (-0.483), 869 C72 2py ( 0.613),
874 C75 2s ( 0.437), 883 C76 2s (-0.385), 993 H73 1s ( 0.726),
313 -0.1344 0.0000 748 C49 2s (-0.395), 750 C49 2px (-0.440), 754 C49 2pz (-0.354), 757 C50 2s ( 0.297),
759 C50 2px ( 0.539), 763 C50 2pz (-0.477), 766 C52 2s (-0.286), 770 C52 2py (-0.412),
853 C68 2pz ( 0.444), 865 C72 2s ( 0.552), 973 H51 1s ( 0.451), 989 H69 1s ( 0.336),
995 H74 1s (-0.469),
314 -0.1336 0.0000 793 C58 2s (-0.392), 820 C63 2s (-0.415), 829 C65 2s ( 0.594), 937 C88 2s ( 0.353),
959 H33 1s (-0.470), 987 H66 1s (-0.699),
315 -0.1333 0.0000 631 C28 2s (-0.563), 640 C29 2s ( 0.338), 662 C32 2py ( 0.423), 664 C32 2pz ( 0.382),
829 C65 2s ( 0.386), 959 H33 1s ( 0.670), 987 H66 1s (-0.471),
316 -0.1322 0.0000 586 C18 2s (-0.774), 748 C49 2s ( 0.466), 949 H20 1s ( 0.694), 973 H51 1s (-0.419),
317 -0.1301 0.0000 712 C42 2s ( 0.473), 802 C59 2s ( 0.445), 811 C61 2s (-0.781), 820 C63 2s ( 0.600),
983 H62 1s ( 0.704), 985 H64 1s (-0.451),
318 -0.1297 0.0000 703 C40 2s ( 0.763), 712 C42 2s (-0.850), 721 C44 2s ( 0.461), 811 C61 2s (-0.542),
820 C63 2s ( 0.514), 965 H41 1s (-0.524), 967 H43 1s ( 0.705), 983 H62 1s ( 0.513),
319 -0.1294 0.0000 703 C40 2s (-0.449), 712 C42 2s ( 0.361), 721 C44 2s (-0.282), 739 C47 2s ( 0.327),
766 C52 2s (-0.483), 772 C52 2pz (-0.244), 775 C53 2s ( 0.250), 779 C53 2py ( 0.442),
781 C53 2pz ( 0.333), 784 C56 2s (-0.277), 802 C59 2s ( 0.259), 811 C61 2s (-0.312),
820 C63 2s ( 0.400), 844 C67 2pz (-0.298), 853 C68 2pz (-0.409), 937 C88 2s (-0.259),
965 H41 1s ( 0.275), 967 H43 1s (-0.381), 969 H45 1s ( 0.258), 975 H54 1s (-0.468),
977 H55 1s ( 0.264), 983 H62 1s ( 0.346), 985 H64 1s (-0.243), 989 H69 1s (-0.356),
991 H70 1s ( 0.271),
320 -0.1290 0.0000 883 C76 2s (-0.677), 892 C78 2s ( 1.046), 999 H79 1s (-0.895),
321 -0.1286 0.0000 739 C47 2s ( 0.532), 748 C49 2s (-0.779), 847 C68 2s ( 0.517), 860 C71 2py (-0.484),
971 H48 1s (-0.487), 989 H69 1s (-0.426),
322 -0.1272 0.0000 604 C22 2s (-1.028), 613 C24 2s ( 0.910), 951 H23 1s ( 0.902), 953 H25 1s (-0.637),
323 -0.1271 0.0000 748 C49 2s (-0.470), 757 C50 2s ( 0.771), 766 C52 2s (-0.621), 865 C72 2s (-0.629),
973 H51 1s (-0.505), 993 H73 1s ( 0.469),
324 -0.1269 0.0000 586 C18 2s (-0.692), 613 C24 2s ( 0.494), 739 C47 2s ( 0.382), 757 C50 2s (-0.355),
784 C56 2s ( 0.481), 947 H19 1s ( 0.418), 949 H20 1s ( 0.486), 971 H48 1s (-0.388),
973 H51 1s ( 0.447), 979 H57 1s (-0.501),
325 -0.1255 0.0000 775 C53 2s (-0.780), 847 C68 2s ( 0.788), 975 H54 1s ( 0.397), 977 H55 1s ( 0.579),
979 H57 1s (-0.395), 989 H69 1s (-0.586),
326 -0.1239 0.0000 703 C40 2s (-0.472), 709 C40 2pz ( 0.745), 721 C44 2s ( 0.626), 965 H41 1s ( 0.755),
969 H45 1s (-0.878),
327 -0.1236 0.0000 802 C59 2s ( 0.863), 820 C63 2s (-0.840), 833 C65 2py (-0.474), 981 H60 1s (-0.744),
985 H64 1s ( 0.702),
328 -0.1233 0.0000 883 C76 2s (-0.556), 885 C76 2px (-0.409), 889 C76 2pz (-0.498), 901 C80 2s ( 0.456),
907 C80 2pz (-0.663), 997 H77 1s ( 0.802), 1001 H81 1s (-0.739),
329 -0.1222 0.0000 750 C49 2px ( 0.394), 757 C50 2s ( 0.540), 759 C50 2px (-0.465), 768 C52 2px ( 0.463),
775 C53 2s (-0.604), 847 C68 2s (-0.565), 865 C72 2s ( 0.430), 901 C80 2s (-0.346),
973 H51 1s (-0.536), 977 H55 1s ( 0.390), 991 H70 1s ( 0.324), 993 H73 1s (-0.308),
330 -0.1214 0.0000 622 C26 2s ( 0.457), 631 C28 2s (-0.435), 633 C28 2px ( 0.459), 640 C29 2s (-0.590),
653 C30 2py ( 0.432), 658 C32 2s ( 0.819),
331 -0.1200 0.0000 604 C22 2s ( 0.470), 703 C40 2s ( 0.773), 709 C40 2pz ( 0.394), 718 C42 2pz ( 0.639),
721 C44 2s (-0.777),
332 -0.1198 0.0000 597 C21 2px (-0.419), 604 C22 2s (-0.693), 617 C24 2py ( 0.359), 622 C26 2s ( 0.525),
649 C30 2s ( 0.456), 651 C30 2px ( 0.407), 658 C32 2s (-0.419), 660 C32 2px ( 0.419),
667 C34 2s (-0.361), 703 C40 2s ( 0.518), 718 C42 2pz ( 0.442), 721 C44 2s (-0.550),
333 -0.1174 0.0000 784 C56 2s ( 0.522), 797 C58 2py (-0.497), 804 C59 2px (-0.388), 806 C59 2py ( 0.591),
811 C61 2s ( 0.631), 820 C63 2s ( 0.610), 824 C63 2py ( 0.436), 826 C63 2pz (-0.493),
829 C65 2s (-0.389), 833 C65 2py ( 0.479), 835 C65 2pz (-0.635), 981 H60 1s (-0.340),
334 -0.1165 0.0000 694 C38 2s ( 0.475), 700 C38 2pz (-0.435), 705 C40 2px (-0.579), 707 C40 2py ( 0.661),
712 C42 2s (-0.818), 721 C44 2s (-0.429), 727 C44 2pz (-0.574), 730 C46 2s ( 0.433),
739 C47 2s (-0.409),
335 -0.1158 0.0000 876 C75 2px ( 0.541), 878 C75 2py ( 0.470), 883 C76 2s (-0.896), 892 C78 2s (-0.470),
898 C78 2pz ( 0.666), 901 C80 2s ( 0.451), 903 C80 2px ( 0.459), 907 C80 2pz ( 0.538),
336 -0.1148 0.0000 797 C58 2py ( 0.413), 799 C58 2pz (-0.490), 802 C59 2s ( 0.794), 811 C61 2s ( 0.516),
813 C61 2px ( 0.404), 815 C61 2py (-0.543), 822 C63 2px ( 0.615), 826 C63 2pz (-0.559),
829 C65 2s (-0.472), 831 C65 2px (-0.436), 833 C65 2py ( 0.428), 987 H66 1s ( 0.603),
337 -0.1146 0.0000 865 C72 2s (-0.484), 889 C76 2pz (-0.791), 892 C78 2s (-0.628), 898 C78 2pz (-0.473),
901 C80 2s (-0.865), 912 C82 2px ( 0.468), 916 C82 2pz (-0.605),
338 -0.1141 0.0000 226 N15 2s ( 0.344), 256 N16 2s (-0.341), 586 C18 2s (-0.436), 597 C21 2px (-0.485),
608 C22 2py (-0.557), 610 C22 2pz (-0.325), 613 C24 2s (-0.648), 624 C26 2px (-0.480),
631 C28 2s ( 0.405), 635 C28 2py (-0.429), 658 C32 2s ( 0.591), 660 C32 2px ( 0.363),
669 C34 2px ( 0.331), 671 C34 2py ( 0.500), 673 C34 2pz ( 0.400), 678 C36 2px (-0.456),
339 -0.1125 0.0000 597 C21 2px ( 0.399), 604 C22 2s ( 0.498), 631 C28 2s (-0.406), 633 C28 2px (-0.598),
640 C29 2s ( 0.441), 642 C29 2px (-0.460), 649 C30 2s ( 0.594), 651 C30 2px ( 0.453),
660 C32 2px ( 0.782), 667 C34 2s (-0.712),
340 -0.1098 0.0000 597 C21 2px ( 0.475), 608 C22 2py ( 0.675), 617 C24 2py ( 0.520), 619 C24 2pz ( 0.478),
624 C26 2px (-0.442), 644 C29 2py (-0.344), 660 C32 2px ( 0.460), 671 C34 2py ( 0.514),
673 C34 2pz ( 0.418), 678 C36 2px (-0.343), 680 C36 2py ( 0.405), 682 C36 2pz ( 0.340),
341 -0.1086 0.0000 705 C40 2px (-0.539), 707 C40 2py ( 0.601), 718 C42 2pz ( 0.859), 723 C44 2px ( 0.552),
725 C44 2py (-0.578), 727 C44 2pz ( 0.618), 730 C46 2s (-0.478), 732 C46 2px ( 0.497),
734 C46 2py (-0.520),
342 -0.1084 0.0000 793 C58 2s ( 0.486), 795 C58 2px (-0.424), 799 C58 2pz ( 0.615), 806 C59 2py (-0.834),
808 C59 2pz ( 0.571), 813 C61 2px ( 0.530), 815 C61 2py (-0.596), 826 C63 2pz (-0.589),
343 -0.1083 0.0000 874 C75 2s (-0.389), 876 C75 2px (-0.557), 878 C75 2py (-0.457), 885 C76 2px (-0.527),
887 C76 2py (-0.417), 889 C76 2pz ( 0.624), 898 C78 2pz ( 0.721), 903 C80 2px ( 0.710),
905 C80 2py ( 0.581), 910 C82 2s ( 0.410), 912 C82 2px ( 0.431), 916 C82 2pz (-0.576),
344 -0.1061 0.0000 606 C22 2px (-0.419), 624 C26 2px ( 0.754), 635 C28 2py ( 0.587), 644 C29 2py (-0.533),
646 C29 2pz (-0.382), 651 C30 2px ( 0.441), 653 C30 2py (-0.408), 655 C30 2pz (-0.383),
660 C32 2px ( 0.483),
345 -0.1001 0.0000 649 C30 2s ( 0.874), 658 C32 2s (-0.616), 662 C32 2py (-0.624), 664 C32 2pz (-0.537),
667 C34 2s ( 0.940), 669 C34 2px (-0.568),
346 -0.0975 0.0000 604 C22 2s ( 0.590), 606 C22 2px ( 0.666), 610 C22 2pz (-0.455), 613 C24 2s (-0.658),
615 C24 2px (-0.743), 617 C24 2py (-0.482), 622 C26 2s ( 0.904), 626 C26 2py ( 0.500),
633 C28 2px ( 0.588),
347 -0.0966 0.0000 694 C38 2s (-0.500), 703 C40 2s ( 0.643), 709 C40 2pz ( 0.830), 712 C42 2s (-0.682),
714 C42 2px (-0.644), 716 C42 2py ( 0.699), 721 C44 2s ( 0.665), 725 C44 2py (-0.452),
727 C44 2pz (-0.630), 730 C46 2s (-0.431), 736 C46 2pz ( 0.421), 967 H43 1s (-0.449),
348 -0.0959 0.0000 793 C58 2s ( 0.416), 797 C58 2py (-0.462), 802 C59 2s (-0.624), 804 C59 2px (-0.582),
808 C59 2pz ( 0.521), 811 C61 2s ( 0.667), 815 C61 2py ( 0.560), 817 C61 2pz (-0.687),
820 C63 2s (-0.633), 822 C63 2px ( 0.402), 824 C63 2py (-0.765), 835 C65 2pz ( 0.422),
983 H62 1s ( 0.416), 985 H64 1s (-0.387),
349 -0.0958 0.0000 880 C75 2pz (-0.467), 883 C76 2s (-0.626), 885 C76 2px ( 0.534), 887 C76 2py ( 0.439),
889 C76 2pz ( 0.464), 892 C78 2s ( 0.645), 894 C78 2px (-0.650), 896 C78 2py (-0.526),
901 C80 2s (-0.667), 907 C80 2pz (-0.855),
350 -0.0547 0.0000 6 DY1 6s (-1.712),
351 3.3839 0.0000 6 DY1 6s (-1.434), 406 O4 2s ( 1.048), 407 O4 3s ( 0.852), 416 O4 3pz ( 1.025),
352 3.3869 0.0000 353 O2 3py (-0.678), 376 O3 2s (-1.236), 377 O3 3s (-0.971), 380 O3 3px ( 1.197),
687 C37 2px ( 0.739),
353 3.4066 0.0000 436 O5 2s (-1.332), 437 O5 3s (-1.054), 443 O5 3py ( 1.008), 446 O5 3pz (-0.704),
856 C71 2s ( 0.751),
354 3.4110 0.0000 496 O7 2s (-1.221), 497 O7 3s (-0.968), 500 O7 3px ( 0.968), 503 O7 3py (-0.622),
536 O8 3pz (-0.624), 838 C67 2s ( 0.727), 840 C67 2px ( 0.650),
355 3.4452 0.0000 6 DY1 6s (-0.638), 7 DY1 7s (-0.329), 383 O3 3py (-0.347), 386 O3 3pz ( 0.650),
387 O3 4pz ( 0.346), 413 O4 3py ( 0.417), 416 O4 3pz (-0.352), 691 C37 2pz (-0.471),
692 C37 3pz (-0.342), 919 C83 2s ( 0.593),
356 3.4565 0.0000 556 O9 2s (-0.922), 557 O9 3s (-0.864), 560 O9 3px ( 0.654), 563 O9 3py ( 0.716),
757 C50 2s ( 0.620), 945 H10 1s ( 0.693), 946 H10 2s ( 0.709),
357 3.4649 0.0000 6 DY1 6s ( 0.469), 27 DY1 6pz (-0.321), 326 O92 3pz (-0.421), 383 O3 3py (-0.482),
406 O4 2s ( 0.372), 413 O4 3py (-0.533), 416 O4 3pz ( 0.287), 649 C30 2s (-0.305),
689 C37 2py ( 0.407), 690 C37 3py ( 0.289), 912 C82 2px ( 0.324), 919 C83 2s (-0.332),
923 C83 2py ( 0.573), 924 C83 3py ( 0.409), 925 C83 2pz ( 0.318), 959 H33 1s ( 0.329),
960 H33 2s ( 0.486),
358 3.4940 0.0000 7 DY1 7s ( 0.352), 386 O3 3pz (-0.317), 406 O4 2s ( 0.395), 407 O4 3s ( 0.292),
416 O4 3pz ( 0.422), 622 C26 2s (-0.288), 685 C37 2s ( 0.354), 691 C37 2pz ( 0.329),
925 C83 2pz ( 0.290), 952 H23 2s ( 0.335), 953 H25 1s ( 0.328), 954 H25 2s ( 0.566),
359 3.5016 0.0000 466 O6 2s ( 0.482), 470 O6 3px ( 0.788), 476 O6 3pz (-0.637), 530 O8 3px ( 0.539),
536 O8 3pz (-0.468), 685 C37 2s ( 0.487), 838 C67 2s (-0.657), 856 C71 2s (-0.927),
360 3.5145 0.0000 5 DY1 5s (-0.396), 6 DY1 6s (-0.791), 326 O92 3pz ( 0.583), 383 O3 3py (-0.440),
406 O4 2s (-0.616), 407 O4 3s (-0.448), 416 O4 3pz (-0.537), 685 C37 2s ( 0.443),
689 C37 2py ( 0.402), 910 C82 2s ( 0.406), 912 C82 2px (-0.400), 919 C83 2s ( 0.520),
921 C83 2px (-0.669), 922 C83 3px (-0.479), 923 C83 2py (-0.540), 925 C83 2pz (-0.521),
361 3.5159 0.0000 6 DY1 6s (-0.468), 383 O3 3py (-0.603), 386 O3 3pz (-0.483), 470 O6 3px (-0.591),
476 O6 3pz ( 0.448), 676 C36 2s ( 0.462), 685 C37 2s ( 0.780), 689 C37 2py ( 0.568),
690 C37 3py ( 0.403), 691 C37 2pz ( 0.477), 838 C67 2s ( 0.459), 856 C71 2s ( 0.737),
954 H25 2s (-0.456),
362 3.5343 0.0000 6 DY1 6s (-0.419), 406 O4 2s (-0.320), 410 O4 3px ( 0.518), 416 O4 3pz (-0.318),
838 C67 2s (-0.337), 921 C83 2px (-0.471), 922 C83 3px (-0.340), 967 H43 1s ( 0.365),
968 H43 2s ( 0.595),
363 3.5378 0.0000 380 O3 3px ( 0.329), 416 O4 3pz (-0.349), 649 C30 2s ( 0.329), 667 C34 2s ( 0.343),
892 C78 2s ( 0.326), 919 C83 2s ( 0.323), 959 H33 1s (-0.397), 960 H33 2s (-0.573),
998 H77 2s (-0.303), 1000 H79 2s (-0.604), 1002 H81 2s (-0.390),
364 3.5571 0.0000 6 DY1 6s (-0.820), 856 C71 2s ( 0.613), 954 H25 2s ( 0.610), 968 H43 2s (-0.530),
365 3.5646 0.0000 649 C30 2s ( 0.481), 667 C34 2s ( 0.541), 959 H33 1s (-0.648), 960 H33 2s (-0.921),
366 3.5762 0.0000 470 O6 3px (-0.761), 530 O8 3px ( 0.524), 838 C67 2s (-0.870), 856 C71 2s ( 0.965),
367 3.5775 0.0000 440 O5 3px ( 0.338), 466 O6 2s (-0.386), 470 O6 3px (-0.528), 476 O6 3pz ( 0.606),
506 O7 3pz ( 0.423), 526 O8 2s ( 0.413), 527 O8 3s ( 0.321), 530 O8 3px ( 0.481),
766 C52 2s (-0.312), 844 C67 2pz (-0.378), 856 C71 2s ( 0.575), 858 C71 2px (-0.459),
859 C71 3px (-0.323), 928 C84 2s (-0.331), 937 C88 2s ( 0.315), 1011 H90 1s (-0.317),
1012 H90 2s (-0.603),
368 3.5948 0.0000 6 DY1 6s (-2.339),
369 3.6017 0.0000 470 O6 3px ( 0.383), 649 C30 2s (-0.277), 667 C34 2s (-0.283), 838 C67 2s ( 0.345),
856 C71 2s (-0.526), 951 H23 1s ( 0.285), 952 H23 2s ( 0.395), 956 H27 2s (-0.448),
959 H33 1s ( 0.346), 960 H33 2s ( 0.497), 964 H39 2s (-0.327), 968 H43 2s ( 0.308),
986 H64 2s (-0.268),
370 3.6188 0.0000 6 DY1 6s ( 0.405), 13 DY1 6px ( 0.483), 350 O2 3px ( 0.326), 356 O2 3pz ( 0.348),
386 O3 3pz ( 0.300), 503 O7 3py (-0.300), 526 O8 2s ( 0.412), 527 O8 3s ( 0.303),
530 O8 3px ( 0.357), 536 O8 3pz (-0.403), 838 C67 2s (-0.376), 840 C67 2px ( 0.380),
844 C67 2pz (-0.325), 865 C72 2s ( 0.314), 874 C75 2s ( 0.311), 889 C76 2pz ( 0.328),
985 H64 1s (-0.405), 986 H64 2s (-0.579), 993 H73 1s (-0.329), 994 H73 2s (-0.374),
996 H74 2s (-0.340), 997 H77 1s (-0.452), 998 H77 2s (-0.574), 999 H79 1s ( 0.355),
1000 H79 2s ( 0.449), 1002 H81 2s ( 0.417),
371 3.6256 0.0000 446 O5 3pz (-0.650), 503 O7 3py (-0.710), 530 O8 3px (-0.490), 560 O9 3px ( 0.426),
563 O9 3py ( 0.422), 757 C50 2s ( 0.529), 838 C67 2s ( 0.789),
372 3.6371 0.0000 6 DY1 6s (-1.426), 856 C71 2s (-0.910),
373 3.6533 0.0000 6 DY1 6s (-0.526), 526 O8 2s (-0.438), 530 O8 3px (-0.569), 536 O8 3pz ( 0.467),
838 C67 2s ( 0.857), 954 H25 2s (-0.448), 997 H77 1s (-0.440), 998 H77 2s (-0.530),
1014 H91 2s (-0.489),
374 3.6684 0.0000 6 DY1 6s (-1.336),
375 3.6737 0.0000 6 DY1 6s (-0.883), 446 O5 3pz (-0.599), 1004 H85 2s (-0.567),
376 3.6807 0.0000 6 DY1 6s (-0.792), 7 DY1 7s (-0.463), 470 O6 3px (-0.497), 530 O8 3px (-0.654),
595 C21 2s ( 0.442), 622 C26 2s (-0.402), 838 C67 2s ( 0.756), 856 C71 2s ( 0.525),
951 H23 1s (-0.541), 952 H23 2s (-0.631), 953 H25 1s ( 0.604), 954 H25 2s ( 0.685),
970 H45 2s (-0.404), 1014 H91 2s (-0.404),
377 3.6881 0.0000 13 DY1 6px (-0.372), 316 O92 2s (-0.657), 317 O92 3s (-0.473), 320 O92 3px (-0.627),
323 O92 3py (-0.383), 350 O2 3px (-0.338), 440 O5 3px ( 0.578), 530 O8 3px (-0.354),
685 C37 2s ( 0.471), 838 C67 2s ( 0.369), 858 C71 2px (-0.402), 919 C83 2s ( 0.395),
923 C83 2py (-0.339), 925 C83 2pz ( 0.451), 951 H23 1s (-0.409), 952 H23 2s (-0.497),
968 H43 2s ( 0.441), 1006 H86 2s (-0.397),
378 3.7010 0.0000 6 DY1 6s ( 0.609), 13 DY1 6px ( 0.974), 316 O92 2s ( 0.915), 317 O92 3s ( 0.651),
320 O92 3px ( 0.921), 323 O92 3py ( 0.637), 350 O2 3px ( 0.746), 410 O4 3px (-0.586),
685 C37 2s (-0.657), 919 C83 2s (-0.905), 921 C83 2px ( 0.500), 923 C83 2py ( 0.557),
925 C83 2pz (-0.637),
379 3.7200 0.0000 6 DY1 6s (-1.458), 506 O7 3pz (-1.106), 838 C67 2s (-0.763),
380 3.7401 0.0000 6 DY1 6s (-0.929), 7 DY1 7s (-0.484), 443 O5 3py ( 0.653), 566 O9 3pz (-0.631),
919 C83 2s (-0.499), 945 H10 1s ( 0.714), 946 H10 2s ( 0.616), 983 H62 1s ( 0.507),
984 H62 2s ( 0.589), 1002 H81 2s ( 0.478),
381 3.7647 0.0000 6 DY1 6s (-0.519), 440 O5 3px (-0.672), 443 O5 3py ( 0.841), 533 O8 3py (-0.600),
536 O8 3pz (-0.426), 838 C67 2s (-0.546), 858 C71 2px ( 0.432), 984 H62 2s (-0.438),
1003 H85 1s (-0.537), 1004 H85 2s (-0.598), 1010 H89 2s ( 0.556),
382 3.7705 0.0000 6 DY1 6s (-1.555), 13 DY1 6px (-0.855), 350 O2 3px (-0.862), 966 H41 2s ( 0.800),
383 3.7787 0.0000 6 DY1 6s (-1.269), 7 DY1 7s (-0.939), 27 DY1 6pz (-0.787), 326 O92 3pz (-0.770),
919 C83 2s (-0.790), 1001 H81 1s ( 0.825), 1002 H81 2s ( 0.963),
384 3.7902 0.0000 7 DY1 7s ( 0.464), 13 DY1 6px (-0.700), 350 O2 3px (-0.585), 956 H27 2s (-0.628),
962 H35 2s ( 0.865),
385 3.8086 0.0000 6 DY1 6s (-0.829), 7 DY1 7s (-0.710), 13 DY1 6px ( 0.778), 320 O92 3px (-0.654),
350 O2 3px ( 0.697), 353 O2 3py (-0.550), 356 O2 3pz ( 0.745), 386 O3 3pz (-0.507),
500 O7 3px (-0.421), 966 H41 2s ( 0.467),
386 3.8263 0.0000 323 O92 3py ( 0.494), 694 C38 2s (-0.584), 730 C46 2s (-0.487), 949 H20 1s ( 0.657),
950 H20 2s ( 0.893), 965 H41 1s ( 0.496), 966 H41 2s ( 0.520), 967 H43 1s (-0.830),
968 H43 2s (-0.928), 981 H60 1s (-0.732), 982 H60 2s (-0.870), 983 H62 1s ( 0.565),
984 H62 2s ( 0.593),
387 3.8405 0.0000 5 DY1 5s ( 0.751), 6 DY1 6s ( 0.966), 13 DY1 6px ( 1.012), 27 DY1 6pz (-1.089),
325 O92 2pz (-0.627), 326 O92 3pz (-1.161), 346 O2 2s (-0.587), 356 O2 3pz ( 0.960),
993 H73 1s (-0.656), 994 H73 2s (-0.671), 997 H77 1s ( 0.643), 998 H77 2s ( 0.760),
388 3.8720 0.0000 5 DY1 5s (-0.262), 6 DY1 6s (-0.351), 13 DY1 6px (-0.394), 20 DY1 6py (-0.328),
27 DY1 6pz ( 0.379), 323 O92 3py ( 0.361), 326 O92 3pz ( 0.383), 413 O4 3py (-0.379),
440 O5 3px (-0.277), 473 O6 3py (-0.290), 530 O8 3px ( 0.339), 533 O8 3py ( 0.268),
563 O9 3py ( 0.508), 566 O9 3pz (-0.280), 694 C38 2s (-0.318), 949 H20 1s (-0.421),
950 H20 2s (-0.517), 962 H35 2s (-0.353), 964 H39 2s ( 0.446), 965 H41 1s ( 0.409),
966 H41 2s ( 0.503), 981 H60 1s ( 0.365), 982 H60 2s ( 0.378), 999 H79 1s (-0.373),
1000 H79 2s (-0.408), 1001 H81 1s ( 0.447), 1002 H81 2s ( 0.425), 1003 H85 1s ( 0.314),
1004 H85 2s ( 0.457), 1005 H86 1s (-0.420), 1006 H86 2s (-0.518), 1008 H87 2s (-0.438),
389 3.8891 0.0000 7 DY1 7s (-0.500), 13 DY1 6px ( 0.768), 20 DY1 6py (-0.684), 349 O2 2px ( 0.405),
350 O2 3px ( 0.603), 356 O2 3pz (-0.704), 685 C37 2s (-0.788),
390 3.9001 0.0000 6 DY1 6s (-0.580), 323 O92 3py (-0.504), 346 O2 2s ( 0.337), 356 O2 3pz (-0.383),
470 O6 3px (-0.367), 476 O6 3pz (-0.600), 500 O7 3px (-0.326), 560 O9 3px (-0.380),
563 O9 3py ( 0.621), 566 O9 3pz (-0.429), 709 C40 2pz ( 0.338), 721 C44 2s ( 0.355),
907 C80 2pz (-0.371), 919 C83 2s ( 0.596), 965 H41 1s ( 0.451), 966 H41 2s ( 0.508),
967 H43 1s (-0.548), 968 H43 2s (-0.610), 991 H70 1s (-0.346), 992 H70 2s (-0.333),
993 H73 1s ( 0.431), 994 H73 2s ( 0.472), 997 H77 1s (-0.342), 998 H77 2s (-0.363),
999 H79 1s ( 0.552), 1000 H79 2s ( 0.581), 1001 H81 1s (-0.563), 1002 H81 2s (-0.590),
1003 H85 1s ( 0.403), 1004 H85 2s ( 0.549), 1006 H86 2s (-0.377), 1011 H90 1s (-0.325),
1012 H90 2s (-0.387), 1014 H91 2s ( 0.386),
391 3.9072 0.0000 13 DY1 6px (-0.575), 530 O8 3px (-0.565), 951 H23 1s ( 0.982), 952 H23 2s ( 1.127),
981 H60 1s (-0.569), 982 H60 2s (-0.668), 999 H79 1s ( 0.648), 1000 H79 2s ( 0.680),
1001 H81 1s (-0.658), 1002 H81 2s (-0.695),
392 3.9100 0.0000 6 DY1 6s ( 0.898), 7 DY1 7s ( 0.632), 20 DY1 6py ( 0.496), 27 DY1 6pz ( 0.539),
470 O6 3px (-0.459), 473 O6 3py (-0.476), 563 O9 3py ( 0.469), 951 H23 1s ( 0.577),
952 H23 2s ( 0.657), 965 H41 1s (-0.588), 966 H41 2s (-0.698), 971 H48 1s (-0.590),
972 H48 2s (-0.640), 999 H79 1s (-0.470), 1000 H79 2s (-0.498), 1001 H81 1s ( 0.460),
1002 H81 2s ( 0.498),
393 3.9170 0.0000 13 DY1 6px ( 1.121), 27 DY1 6pz ( 0.877), 320 O92 3px (-1.171), 350 O2 3px ( 1.143),
356 O2 3pz (-0.735), 685 C37 2s (-0.941), 919 C83 2s ( 0.769),
394 3.9493 0.0000 530 O8 3px (-0.583), 533 O8 3py (-0.599), 566 O9 3pz ( 0.521), 1011 H90 1s (-0.604),
1012 H90 2s (-0.778), 1013 H91 1s ( 0.792), 1014 H91 2s ( 1.019),
395 3.9730 0.0000 566 O9 3pz ( 1.517), 945 H10 1s (-2.139), 946 H10 2s (-1.539),
396 3.9751 0.0000 566 O9 3pz ( 1.636), 945 H10 1s (-1.797), 946 H10 2s (-1.193),
397 3.9843 0.0000 20 DY1 6py (-1.066), 27 DY1 6pz ( 0.700), 566 O9 3pz ( 0.749), 945 H10 1s (-1.283),
946 H10 2s (-1.018),
398 3.9939 0.0000 6 DY1 6s (-0.815), 20 DY1 6py ( 1.012), 27 DY1 6pz ( 1.048), 945 H10 1s ( 0.630),
946 H10 2s ( 0.601), 987 H66 1s ( 1.107), 988 H66 2s ( 1.165), 1010 H89 2s ( 0.717),
399 4.0001 0.0000 6 DY1 6s (-1.034), 566 O9 3pz ( 1.040), 945 H10 1s (-1.501), 946 H10 2s (-1.162),
969 H45 1s (-0.753), 1004 H85 2s (-0.879), 1006 H86 2s ( 0.975),
400 4.0129 0.0000 27 DY1 6pz ( 0.840), 326 O92 3pz ( 0.577), 506 O7 3pz ( 0.622), 533 O8 3py (-0.860),
945 H10 1s ( 0.717), 946 H10 2s ( 0.751), 1009 H89 1s (-0.679), 1010 H89 2s (-0.832),
1011 H90 1s ( 0.762), 1012 H90 2s ( 1.011), 1013 H91 1s (-0.677), 1014 H91 2s (-0.788),
401 4.0263 0.0000 20 DY1 6py (-0.720), 27 DY1 6pz (-0.582), 326 O92 3pz (-0.723), 919 C83 2s (-0.658),
984 H62 2s (-0.574), 1009 H89 1s ( 0.769), 1010 H89 2s ( 1.112), 1013 H91 1s (-0.635),
1014 H91 2s (-0.774),
402 4.0467 0.0000 13 DY1 6px (-1.401), 14 DY1 7px (-0.728), 919 C83 2s (-0.749), 997 H77 1s ( 0.772),
998 H77 2s ( 0.822),
403 4.0624 0.0000 323 O92 3py (-1.010), 325 O92 2pz ( 0.698), 326 O92 3pz ( 1.170), 350 O2 3px ( 0.696),
919 C83 2s ( 1.177), 985 H64 1s ( 0.621), 986 H64 2s ( 0.598), 987 H66 1s (-0.744),
988 H66 2s (-0.763), 993 H73 1s (-0.675), 994 H73 2s (-0.710),
404 4.0870 0.0000 6 DY1 6s (-1.235), 27 DY1 6pz (-1.114), 985 H64 1s (-0.819), 986 H64 2s (-0.781),
987 H66 1s ( 1.217), 988 H66 2s ( 1.261),
405 4.1033 0.0000 6 DY1 6s (-1.507),
406 4.1143 0.0000 566 O9 3pz (-0.738), 945 H10 1s ( 1.057), 946 H10 2s ( 0.835), 955 H27 1s ( 0.773),
956 H27 2s ( 1.035), 957 H31 1s (-0.853), 958 H31 2s (-1.435),
407 4.1182 0.0000 472 O6 2py (-1.090), 473 O6 3py (-2.079), 928 C84 2s ( 1.175), 958 H31 2s ( 1.080),
408 4.1214 0.0000 326 O92 3pz (-0.752), 472 O6 2py (-0.676), 473 O6 3py (-1.304), 566 O9 3pz ( 0.794),
928 C84 2s ( 0.713), 945 H10 1s (-0.889), 956 H27 2s ( 0.822), 957 H31 1s (-0.700),
958 H31 2s (-1.174), 987 H66 1s ( 0.732), 988 H66 2s ( 0.695),
409 4.1311 0.0000 13 DY1 6px ( 0.541), 353 O2 3py (-0.849), 376 O3 2s (-0.491), 536 O8 3pz ( 0.427),
566 O9 3pz ( 0.580), 687 C37 2px ( 0.641), 688 C37 3px ( 0.453), 757 C50 2s ( 0.468),
945 H10 1s (-0.852), 946 H10 2s (-0.718), 949 H20 1s ( 0.469), 950 H20 2s ( 0.500),
981 H60 1s ( 0.619), 982 H60 2s ( 0.686), 1010 H89 2s (-0.497), 1014 H91 2s ( 0.502),
410 4.1551 0.0000 20 DY1 6py (-0.555), 473 O6 3py (-0.857), 536 O8 3pz ( 0.661), 566 O9 3pz ( 0.650),
928 C84 2s ( 0.581), 945 H10 1s (-1.038), 946 H10 2s (-0.863), 969 H45 1s ( 0.735),
970 H45 2s ( 0.825), 981 H60 1s ( 0.752), 982 H60 2s ( 0.803), 987 H66 1s (-0.559),
988 H66 2s (-0.551),
411 4.1623 0.0000 6 DY1 6s (-1.267), 353 O2 3py ( 1.053), 472 O6 2py (-0.674), 473 O6 3py (-1.244),
685 C37 2s ( 0.869), 928 C84 2s ( 0.822), 987 H66 1s ( 0.759), 988 H66 2s ( 0.736),
412 4.1814 0.0000 27 DY1 6pz (-1.394), 535 O8 2pz ( 0.706), 536 O8 3pz ( 1.208),
413 4.1875 0.0000 6 DY1 6s (-0.852), 27 DY1 6pz (-0.625), 346 O2 2s (-0.608), 353 O2 3py ( 1.151),
473 O6 3py ( 0.590), 685 C37 2s ( 0.767), 687 C37 2px (-0.608), 928 C84 2s (-0.602),
949 H20 1s ( 0.744), 950 H20 2s ( 0.965), 969 H45 1s (-0.833), 970 H45 2s (-1.011),
987 H66 1s ( 0.664), 989 H69 1s (-0.607), 990 H69 2s (-0.674),
414 4.2067 0.0000 535 O8 2pz ( 1.235), 536 O8 3pz ( 2.105), 937 C88 2s (-1.192),
415 4.2133 0.0000 13 DY1 6px ( 0.567), 20 DY1 6py ( 0.561), 316 O92 2s (-0.563), 473 O6 3py (-0.588),
535 O8 2pz (-0.630), 536 O8 3pz (-1.044), 937 C88 2s ( 0.638), 945 H10 1s (-0.788),
946 H10 2s (-0.587), 970 H45 2s ( 0.594), 981 H60 1s ( 0.538), 982 H60 2s ( 0.592),
416 4.2596 0.0000 6 DY1 6s (-1.211), 13 DY1 6px (-0.634), 27 DY1 6pz (-0.692), 353 O2 3py ( 0.795),
685 C37 2s ( 0.838), 977 H55 1s ( 0.659), 978 H55 2s ( 0.672), 987 H66 1s ( 0.849),
988 H66 2s ( 0.827),
417 4.2653 0.0000 6 DY1 6s (-1.105), 166 N13 2s ( 0.596), 536 O8 3pz (-0.876), 847 C68 2s (-0.604),
937 C88 2s ( 0.657), 949 H20 1s ( 0.692), 950 H20 2s ( 0.862), 969 H45 1s (-0.612),
970 H45 2s (-0.705), 975 H54 1s (-0.830), 976 H54 2s (-0.954), 989 H69 1s ( 0.807),
990 H69 2s ( 1.006), 993 H73 1s ( 0.792), 994 H73 2s ( 0.787),
418 4.3027 0.0000 6 DY1 6s (-0.657), 975 H54 1s ( 0.982), 976 H54 2s ( 1.246), 989 H69 1s ( 0.991),
990 H69 2s ( 1.038), 991 H70 1s (-0.864), 992 H70 2s (-0.967), 994 H73 2s (-0.633),
419 4.3042 0.0000 6 DY1 6s (-1.183), 7 DY1 7s (-0.646), 13 DY1 6px ( 0.871), 27 DY1 6pz (-0.811),
420 4.3116 0.0000 6 DY1 6s (-1.002), 7 DY1 7s (-0.889), 27 DY1 6pz (-0.897), 326 O92 3pz (-0.641),
536 O8 3pz (-0.588), 775 C53 2s ( 0.598), 865 C72 2s (-0.566), 919 C83 2s (-0.693),
945 H10 1s ( 0.512), 975 H54 1s (-0.502), 976 H54 2s (-0.676), 995 H74 1s ( 0.645),
996 H74 2s ( 0.691),
421 4.3299 0.0000 20 DY1 6py (-0.707), 473 O6 3py ( 0.723), 535 O8 2pz ( 0.531), 536 O8 3pz ( 1.050),
928 C84 2s (-0.555), 947 H19 1s (-0.685), 948 H19 2s (-0.706), 969 H45 1s (-0.568),
970 H45 2s (-0.639), 971 H48 1s ( 0.705), 972 H48 2s ( 0.722), 989 H69 1s ( 0.568),
990 H69 2s ( 0.529),
422 4.3463 0.0000 526 O8 2s (-0.630), 536 O8 3pz ( 0.624), 556 O9 2s ( 0.624), 840 C67 2px (-0.660),
945 H10 1s (-1.177), 946 H10 2s (-0.936), 947 H19 1s (-0.773), 948 H19 2s (-0.984),
423 4.3573 0.0000 466 O6 2s ( 0.443), 535 O8 2pz (-0.429), 536 O8 3pz (-0.858), 937 C88 2s ( 0.441),
972 H48 2s ( 0.435), 977 H55 1s (-0.648), 978 H55 2s (-0.800), 987 H66 1s ( 0.581),
988 H66 2s ( 0.585), 991 H70 1s (-0.458), 992 H70 2s (-0.627), 995 H74 1s ( 0.562),
996 H74 2s ( 0.661),
424 4.3741 0.0000 136 N12 2s (-0.327), 140 N12 3px ( 0.344), 286 N17 2s (-0.511), 287 N17 3s (-0.395),
466 O6 2s (-0.308), 470 O6 3px (-0.372), 473 O6 3py ( 0.318), 496 O7 2s (-0.316),
497 O7 3s (-0.418), 526 O8 2s (-0.348), 556 O9 2s ( 0.375), 557 O9 3s ( 0.522),
694 C38 2s ( 0.436), 721 C44 2s ( 0.356), 739 C47 2s (-0.291), 754 C49 2pz (-0.405),
755 C49 3pz (-0.336), 763 C50 2pz (-0.344), 766 C52 2s (-0.270), 772 C52 2pz ( 0.293),
775 C53 2s ( 0.504), 777 C53 2px (-0.288), 781 C53 2pz (-0.320), 782 C53 3pz (-0.278),
838 C67 2s ( 0.536), 844 C67 2pz ( 0.344), 856 C71 2s ( 0.442), 858 C71 2px (-0.375),
859 C71 3px (-0.274), 862 C71 2pz ( 0.432), 863 C71 3pz ( 0.382), 871 C72 2pz (-0.412),
872 C72 3pz (-0.340), 874 C75 2s (-0.352), 880 C75 2pz (-0.323), 925 C83 2pz ( 0.304),
928 C84 2s (-0.281), 950 H20 2s ( 0.321), 969 H45 1s (-0.481), 970 H45 2s (-0.528),
975 H54 1s ( 0.274), 978 H55 2s (-0.461), 987 H66 1s ( 0.282), 988 H66 2s ( 0.294),
989 H69 1s ( 0.468), 990 H69 2s ( 0.492), 991 H70 1s (-0.487), 992 H70 2s (-0.503),
425 4.3799 0.0000 6 DY1 6s (-1.154), 166 N13 2s ( 0.581),
426 4.3887 0.0000 6 DY1 6s (-0.541), 136 N12 2s (-0.568), 137 N12 3s (-0.404), 865 C72 2s ( 0.695),
867 C72 2px (-0.487), 868 C72 3px (-0.408), 977 H55 1s ( 0.674), 978 H55 2s ( 0.644),
980 H57 2s ( 0.366), 991 H70 1s (-0.605), 992 H70 2s (-0.656), 995 H74 1s ( 0.492),
996 H74 2s ( 0.353),
427 4.3992 0.0000 6 DY1 6s ( 0.402), 20 DY1 6py (-0.466), 113 N11 3py ( 0.373), 166 N13 2s (-0.659),
167 N13 3s (-0.487), 196 N14 2s ( 0.388), 586 C18 2s ( 0.414), 588 C18 2px ( 0.350),
945 H10 1s (-0.353), 947 H19 1s (-0.410), 948 H19 2s (-0.496), 980 H57 2s ( 0.330),
993 H73 1s (-0.539), 994 H73 2s (-0.513),
428 4.4023 0.0000 6 DY1 6s (-0.411), 7 DY1 7s (-0.339), 13 DY1 6px ( 0.541), 20 DY1 6py ( 0.350),
136 N12 2s ( 0.374), 137 N12 3s ( 0.304), 140 N12 3px ( 0.362), 166 N13 2s (-0.443),
167 N13 3s (-0.347), 293 N17 3py (-0.358), 353 O2 3py (-0.319), 437 O5 3s ( 0.309),
526 O8 2s ( 0.509), 533 O8 3py (-0.324), 768 C52 2px (-0.370), 775 C53 2s ( 0.336),
790 C56 2pz (-0.315), 840 C67 2px ( 0.311), 856 C71 2s (-0.372), 865 C72 2s (-0.329),
937 C88 2s (-0.301), 947 H19 1s (-0.342), 948 H19 2s (-0.463), 969 H45 1s (-0.309),
970 H45 2s (-0.333), 971 H48 1s ( 0.358), 972 H48 2s ( 0.304), 973 H51 1s ( 0.560),
974 H51 2s ( 0.577), 977 H55 1s (-0.417), 978 H55 2s (-0.497), 981 H60 1s ( 0.365),
982 H60 2s ( 0.376), 993 H73 1s ( 0.577), 994 H73 2s ( 0.602), 995 H74 1s (-0.360),
996 H74 2s (-0.356),
429 4.4073 0.0000 6 DY1 6s (-1.165),
430 4.4130 0.0000 6 DY1 6s ( 0.312), 7 DY1 7s ( 0.280), 20 DY1 6py ( 0.335), 110 N11 3px ( 0.347),
113 N11 3py (-0.287), 126 N11 3d2+ ( 0.285), 140 N12 3px (-0.285), 236 N15 3pz ( 0.371),
290 N17 3px (-0.421), 293 N17 3py (-0.416), 566 O9 3pz (-0.278), 667 C34 2s ( 0.300),
680 C36 2py ( 0.271), 732 C46 2px ( 0.286), 739 C47 2s (-0.392), 851 C68 2py ( 0.287),
878 C75 2py ( 0.293), 945 H10 1s ( 0.365), 946 H10 2s ( 0.273), 977 H55 1s (-0.448),
978 H55 2s (-0.404), 987 H66 1s (-0.291), 988 H66 2s (-0.296), 991 H70 1s (-0.538),
992 H70 2s (-0.461),
431 4.4291 0.0000 622 C26 2s (-0.456), 865 C72 2s (-0.473), 945 H10 1s (-0.439), 947 H19 1s ( 0.511),
948 H19 2s ( 0.634), 971 H48 1s (-0.547), 972 H48 2s (-0.749), 975 H54 1s ( 0.381),
981 H60 1s (-0.471), 982 H60 2s (-0.464),
432 4.4320 0.0000 20 DY1 6py ( 0.707), 21 DY1 7py ( 0.358), 286 N17 2s (-0.437), 293 N17 3py (-0.417),
536 O8 3pz (-0.500), 667 C34 2s ( 0.394), 682 C36 2pz ( 0.420), 687 C37 2px ( 0.464),
694 C38 2s ( 0.424), 700 C38 2pz ( 0.379), 949 H20 1s (-0.395), 950 H20 2s (-0.361),
971 H48 1s ( 0.487), 972 H48 2s ( 0.545), 979 H57 1s (-0.671), 980 H57 2s (-0.663),
433 4.4331 0.0000 106 N11 2s (-0.296), 142 N12 2py (-0.375), 143 N12 3py (-0.387), 146 N12 3pz ( 0.264),
166 N13 2s (-0.382), 173 N13 3py ( 0.345), 233 N15 3py (-0.280), 260 N16 3px (-0.327),
437 O5 3s (-0.280), 646 C29 2pz (-0.313), 647 C29 3pz (-0.272), 649 C30 2s (-0.344),
667 C34 2s ( 0.439), 680 C36 2py ( 0.275), 682 C36 2pz ( 0.442), 683 C36 3pz ( 0.332),
687 C37 2px ( 0.266), 698 C38 2py ( 0.266), 752 C49 2py ( 0.270), 781 C53 2pz ( 0.311),
782 C53 3pz ( 0.285), 790 C56 2pz (-0.425), 791 C56 3pz (-0.349), 838 C67 2s (-0.321),
847 C68 2s ( 0.437), 851 C68 2py (-0.378), 852 C68 3py (-0.329), 856 C71 2s ( 0.307),
947 H19 1s (-0.365), 948 H19 2s (-0.519), 949 H20 1s ( 0.407), 950 H20 2s ( 0.387),
974 H51 2s ( 0.294), 975 H54 1s (-0.495), 976 H54 2s (-0.485), 979 H57 1s ( 0.393),
980 H57 2s ( 0.398), 995 H74 1s ( 0.343), 996 H74 2s ( 0.390),
434 4.4485 0.0000 6 DY1 6s ( 0.342), 136 N12 2s (-0.476), 137 N12 3s (-0.323), 166 N13 2s ( 0.511),
167 N13 3s ( 0.397), 437 O5 3s (-0.303), 466 O6 2s (-0.466), 467 O6 3s (-0.332),
496 O7 2s ( 0.387), 497 O7 3s ( 0.311), 752 C49 2py ( 0.386), 753 C49 3py ( 0.299),
772 C52 2pz (-0.304), 775 C53 2s (-0.521), 781 C53 2pz ( 0.328), 784 C56 2s (-0.592),
838 C67 2s (-0.523), 844 C67 2pz (-0.314), 847 C68 2s ( 0.301), 851 C68 2py (-0.478),
852 C68 3py (-0.437), 856 C71 2s ( 0.329), 860 C71 2py ( 0.326), 975 H54 1s (-0.556),
976 H54 2s (-0.488), 977 H55 1s ( 0.439), 978 H55 2s ( 0.550), 991 H70 1s ( 0.328),
435 4.4512 0.0000 136 N12 2s (-1.034), 137 N12 3s (-0.728),
436 4.4601 0.0000 13 DY1 6px ( 0.389), 20 DY1 6py ( 0.441), 136 N12 2s (-0.338), 286 N17 2s ( 0.318),
289 N17 2px (-0.331), 290 N17 3px (-0.557), 320 O92 3px (-0.336), 353 O2 3py (-0.409),
667 C34 2s (-0.331), 694 C38 2s (-0.522), 696 C38 2px ( 0.479), 697 C38 3px ( 0.377),
703 C40 2s ( 0.334), 748 C49 2s (-0.366), 910 C82 2s ( 0.343), 919 C83 2s ( 0.582),
947 H19 1s ( 0.578), 948 H19 2s ( 0.628), 969 H45 1s ( 0.428), 970 H45 2s ( 0.436),
972 H48 2s (-0.328), 973 H51 1s (-0.540), 974 H51 2s (-0.501), 991 H70 1s ( 0.556),
992 H70 2s ( 0.608), 995 H74 1s (-0.616), 996 H74 2s (-0.594),
437 4.4673 0.0000 6 DY1 6s (-0.281), 20 DY1 6py (-0.316), 136 N12 2s (-0.288), 196 N14 2s ( 0.419),
197 N14 3s ( 0.379), 290 N17 3px (-0.320), 323 O92 3py (-0.385), 353 O2 3py ( 0.306),
667 C34 2s ( 0.376), 680 C36 2py ( 0.362), 681 C36 3py ( 0.277), 687 C37 2px ( 0.302),
829 C65 2s (-0.492), 833 C65 2py (-0.411), 834 C65 3py (-0.332), 880 C75 2pz ( 0.279),
919 C83 2s ( 0.540), 971 H48 1s ( 0.346), 972 H48 2s ( 0.316), 976 H54 2s ( 0.323),
977 H55 1s ( 0.276), 978 H55 2s ( 0.374), 979 H57 1s (-0.531), 980 H57 2s (-0.520),
991 H70 1s (-0.321), 992 H70 2s (-0.440), 993 H73 1s (-0.406), 994 H73 2s (-0.386),
438 4.4703 0.0000 6 DY1 6s (-0.496), 136 N12 2s (-0.581), 137 N12 3s (-0.427), 140 N12 3px ( 0.340),
142 N12 2py (-0.484), 143 N12 3py (-0.545), 146 N12 3pz ( 0.329), 236 N15 3pz (-0.336),
436 O5 2s (-0.494), 437 O5 3s (-0.564), 535 O8 2pz (-0.372), 536 O8 3pz (-0.643),
649 C30 2s ( 0.359), 766 C52 2s (-0.415), 784 C56 2s ( 0.412), 847 C68 2s ( 0.441),
851 C68 2py (-0.568), 852 C68 3py (-0.484), 856 C71 2s ( 0.423), 860 C71 2py ( 0.377),
867 C72 2px (-0.356), 937 C88 2s ( 0.347), 973 H51 1s (-0.468), 974 H51 2s (-0.436),
977 H55 1s ( 0.381), 978 H55 2s ( 0.550), 979 H57 1s (-0.334), 980 H57 2s (-0.376),
991 H70 1s ( 0.498), 992 H70 2s ( 0.428), 993 H73 1s ( 0.632), 994 H73 2s ( 0.555),
439 4.4830 0.0000 6 DY1 6s (-0.468), 136 N12 2s (-0.369), 166 N13 2s (-0.425), 286 N17 2s (-0.335),
350 O2 3px (-0.313), 497 O7 3s (-0.330), 526 O8 2s ( 0.383), 536 O8 3pz ( 0.319),
586 C18 2s ( 0.371), 588 C18 2px ( 0.547), 589 C18 3px ( 0.463), 597 C21 2px (-0.592),
598 C21 3px (-0.466), 604 C22 2s (-0.342), 646 C29 2pz ( 0.326), 649 C30 2s ( 0.332),
919 C83 2s (-0.378), 937 C88 2s (-0.427), 943 C88 2pz ( 0.354), 944 C88 3pz ( 0.390),
949 H20 1s ( 0.421), 969 H45 1s ( 0.370), 970 H45 2s ( 0.363), 971 H48 1s (-0.453),
972 H48 2s (-0.565), 975 H54 1s ( 0.325), 976 H54 2s ( 0.384), 979 H57 1s ( 0.490),
980 H57 2s ( 0.600),
440 4.4874 0.0000 6 DY1 6s (-0.589), 136 N12 2s (-0.322), 139 N12 2px ( 0.323), 140 N12 3px ( 0.344),
356 O2 3pz ( 0.322), 466 O6 2s (-0.407), 467 O6 3s (-0.405), 526 O8 2s (-0.310),
527 O8 3s (-0.330), 530 O8 3px (-0.317), 536 O8 3pz ( 0.369), 586 C18 2s (-0.414),
588 C18 2px (-0.329), 597 C21 2px ( 0.329), 633 C28 2px (-0.362), 649 C30 2s ( 0.388),
667 C34 2s ( 0.495), 685 C37 2s ( 0.343), 687 C37 2px ( 0.317), 739 C47 2s ( 0.322),
775 C53 2s ( 0.481), 838 C67 2s ( 0.543), 844 C67 2pz ( 0.399), 845 C67 3pz ( 0.302),
847 C68 2s ( 0.505), 851 C68 2py (-0.397), 852 C68 3py (-0.340), 856 C71 2s ( 0.386),
860 C71 2py ( 0.372), 948 H19 2s ( 0.318), 978 H55 2s (-0.421),
441 4.4922 0.0000 6 DY1 6s (-1.389), 136 N12 2s ( 0.826),
442 4.5077 0.0000 136 N12 2s (-0.939), 137 N12 3s (-0.740), 466 O6 2s (-0.719), 467 O6 3s (-0.626),
473 O6 3py (-0.517), 527 O8 3s (-0.497), 642 C29 2px ( 0.518), 649 C30 2s (-0.906),
685 C37 2s (-0.485), 928 C84 2s ( 0.512), 932 C84 2py (-0.513), 933 C84 3py (-0.476),
945 H10 1s ( 0.491),
443 4.5162 0.0000 166 N13 2s ( 0.650), 167 N13 3s ( 0.497), 316 O92 2s (-0.418), 526 O8 2s (-0.522),
527 O8 3s (-0.465), 586 C18 2s (-0.548), 588 C18 2px (-0.511), 589 C18 3px (-0.438),
597 C21 2px ( 0.513), 598 C21 3px ( 0.386), 919 C83 2s ( 0.411), 945 H10 1s (-0.473),
946 H10 2s (-0.384), 989 H69 1s (-0.729), 990 H69 2s (-0.747), 991 H70 1s ( 0.554),
992 H70 2s ( 0.567),
444 4.5188 0.0000 5 DY1 5s (-0.448), 6 DY1 6s (-0.769), 20 DY1 6py (-0.390), 27 DY1 6pz ( 0.436),
286 N17 2s (-0.570), 326 O92 3pz ( 0.457), 526 O8 2s ( 0.443), 527 O8 3s ( 0.452),
557 O9 3s (-0.454), 631 C28 2s (-0.434), 642 C29 2px (-0.429), 649 C30 2s ( 0.544),
694 C38 2s ( 0.700), 700 C38 2pz ( 0.431), 974 H51 2s (-0.413),
445 4.5231 0.0000 6 DY1 6s ( 0.747), 466 O6 2s ( 0.809), 467 O6 3s ( 0.778), 472 O6 2py ( 0.519),
473 O6 3py ( 0.656), 526 O8 2s ( 0.440), 527 O8 3s ( 0.450), 649 C30 2s (-0.602),
910 C82 2s (-0.411), 928 C84 2s (-0.782), 932 C84 2py ( 0.676), 933 C84 3py ( 0.633),
975 H54 1s (-0.408), 989 H69 1s (-0.573), 990 H69 2s (-0.657), 991 H70 1s ( 0.622),
992 H70 2s ( 0.574),
446 4.5337 0.0000 6 DY1 6s (-0.799), 466 O6 2s ( 1.133), 467 O6 3s ( 0.917), 470 O6 3px (-0.600),
472 O6 2py ( 0.612), 473 O6 3py ( 0.724), 649 C30 2s (-0.590), 928 C84 2s (-1.086),
932 C84 2py ( 0.980), 933 C84 3py ( 0.967),
447 4.5412 0.0000 526 O8 2s ( 1.088), 527 O8 3s ( 1.093), 535 O8 2pz ( 0.804), 536 O8 3pz ( 1.027),
622 C26 2s ( 0.579), 633 C28 2px ( 0.564), 649 C30 2s (-0.764), 667 C34 2s ( 0.669),
937 C88 2s (-1.004), 943 C88 2pz ( 1.016), 944 C88 3pz ( 0.967),
448 4.5499 0.0000 172 N13 2py ( 0.416), 173 N13 3py ( 0.494), 466 O6 2s ( 0.681), 467 O6 3s ( 0.814),
472 O6 2py ( 0.464), 473 O6 3py ( 0.547), 526 O8 2s (-0.814), 527 O8 3s (-0.741),
535 O8 2pz (-0.462), 536 O8 3pz (-0.620), 557 O9 3s (-0.413), 588 C18 2px ( 0.454),
649 C30 2s ( 0.576), 667 C34 2s ( 0.414), 743 C47 2py ( 0.488), 928 C84 2s (-0.638),
932 C84 2py ( 0.614), 933 C84 3py ( 0.578), 937 C88 2s ( 0.597), 943 C88 2pz (-0.626),
944 C88 3pz (-0.601),
449 4.5544 0.0000 6 DY1 6s (-0.583), 7 DY1 7s (-0.590), 526 O8 2s ( 1.114), 527 O8 3s ( 0.977),
535 O8 2pz ( 0.674), 536 O8 3pz ( 0.856), 566 O9 3pz (-0.576), 937 C88 2s (-0.893),
943 C88 2pz ( 0.910), 944 C88 3pz ( 0.900), 945 H10 1s ( 0.976), 946 H10 2s ( 0.780),
991 H70 1s (-0.592), 992 H70 2s (-0.586),
450 4.5603 0.0000 6 DY1 6s (-0.779), 7 DY1 7s (-0.437), 166 N13 2s (-0.697), 167 N13 3s (-0.492),
353 O2 3py (-0.394), 586 C18 2s ( 0.474), 588 C18 2px ( 0.627), 589 C18 3px ( 0.542),
597 C21 2px (-0.513), 598 C21 3px (-0.393), 649 C30 2s (-0.455), 831 C65 2px (-0.441),
901 C80 2s ( 0.393), 914 C82 2py (-0.410), 949 H20 1s ( 0.570), 950 H20 2s ( 0.427),
991 H70 1s ( 0.448), 992 H70 2s ( 0.439), 993 H73 1s ( 0.407), 994 H73 2s ( 0.454),
995 H74 1s (-0.478), 996 H74 2s (-0.464),
451 4.5690 0.0000 667 C34 2s ( 0.780), 973 H51 1s (-1.144), 974 H51 2s (-1.249),
452 4.5798 0.0000 13 DY1 6px ( 0.698), 136 N12 2s (-0.579), 353 O2 3py (-0.681), 473 O6 3py ( 0.498),
536 O8 3pz ( 0.498), 622 C26 2s (-0.658), 633 C28 2px (-0.582), 667 C34 2s (-0.669),
865 C72 2s ( 0.674), 867 C72 2px (-0.743), 868 C72 3px (-0.597), 928 C84 2s (-0.498),
932 C84 2py ( 0.500), 933 C84 3py ( 0.490), 977 H55 1s (-0.607), 978 H55 2s (-0.570),
993 H73 1s ( 0.977), 994 H73 2s ( 0.795),
453 4.5822 0.0000 622 C26 2s (-1.604), 633 C28 2px (-1.677), 634 C28 3px (-1.247), 642 C29 2px (-0.985),
649 C30 2s ( 1.374),
454 4.5843 0.0000 13 DY1 6px ( 0.387), 170 N13 3px ( 0.380), 226 N15 2s ( 0.599), 466 O6 2s (-0.752),
467 O6 3s (-0.738), 472 O6 2py (-0.449), 473 O6 3py (-0.588), 536 O8 3pz (-0.430),
613 C24 2s (-0.590), 622 C26 2s ( 0.652), 631 C28 2s (-0.626), 640 C29 2s (-0.581),
649 C30 2s ( 0.575), 652 C30 3px ( 0.425), 658 C32 2s (-0.520), 694 C38 2s (-0.401),
784 C56 2s (-0.540), 856 C71 2s ( 0.394), 928 C84 2s ( 0.517), 932 C84 2py (-0.590),
933 C84 3py (-0.567), 969 H45 1s (-0.441), 970 H45 2s (-0.438), 973 H51 1s (-0.584),
974 H51 2s (-0.640), 975 H54 1s ( 0.531), 976 H54 2s ( 0.630), 977 H55 1s (-0.531),
978 H55 2s (-0.545), 1003 H85 1s ( 0.467),
455 4.5943 0.0000 6 DY1 6s (-0.474), 166 N13 2s (-0.670), 167 N13 3s (-0.420), 170 N13 3px ( 0.407),
473 O6 3py (-0.467), 535 O8 2pz (-0.409), 536 O8 3pz (-0.606), 586 C18 2s ( 0.499),
588 C18 2px ( 0.691), 589 C18 3px ( 0.548), 595 C21 2s ( 0.464), 597 C21 2px (-0.481),
649 C30 2s (-0.480), 694 C38 2s ( 0.627), 928 C84 2s ( 0.411), 973 H51 1s (-0.734),
974 H51 2s (-0.802), 992 H70 2s ( 0.485), 993 H73 1s ( 0.603), 994 H73 2s ( 0.543),
995 H74 1s (-0.438), 996 H74 2s (-0.451),
456 4.6036 0.0000 631 C28 2s ( 0.740), 642 C29 2px ( 0.735), 643 C29 3px ( 0.587), 649 C30 2s (-1.164),
973 H51 1s ( 0.746), 974 H51 2s ( 0.773), 975 H54 1s ( 0.757), 976 H54 2s ( 0.703),
977 H55 1s (-0.864), 978 H55 2s (-0.875), 991 H70 1s (-0.788), 992 H70 2s (-0.845),
457 4.6096 0.0000 586 C18 2s ( 0.582), 588 C18 2px ( 0.724), 589 C18 3px ( 0.590), 597 C21 2px (-0.652),
622 C26 2s (-0.706), 658 C32 2s ( 0.615), 667 C34 2s (-0.836), 694 C38 2s (-0.582),
874 C75 2s (-0.493), 971 H48 1s ( 0.750), 972 H48 2s ( 0.864), 973 H51 1s (-0.890),
974 H51 2s (-0.919), 977 H55 1s ( 0.630), 978 H55 2s ( 0.474), 991 H70 1s (-0.675),
992 H70 2s (-0.656), 995 H74 1s ( 0.596), 996 H74 2s ( 0.546),
458 4.6221 0.0000 7 DY1 7s (-0.494), 27 DY1 6pz (-0.401), 166 N13 2s (-0.380), 256 N16 2s (-0.624),
257 N16 3s (-0.365), 266 N16 3pz ( 0.363), 326 O92 3pz (-0.517), 586 C18 2s ( 0.493),
588 C18 2px ( 0.485), 589 C18 3px ( 0.418), 597 C21 2px (-0.496), 598 C21 3px (-0.357),
604 C22 2s (-0.466), 613 C24 2s ( 0.438), 615 C24 2px ( 0.410), 622 C26 2s (-0.666),
627 C26 3py (-0.347), 631 C28 2s ( 0.537), 640 C29 2s ( 0.626), 642 C29 2px ( 0.389),
643 C29 3px ( 0.337), 649 C30 2s (-0.662), 651 C30 2px (-0.485), 652 C30 3px (-0.564),
658 C32 2s ( 0.658), 662 C32 2py ( 0.356), 667 C34 2s (-0.650), 676 C36 2s ( 0.388),
682 C36 2pz (-0.618), 683 C36 3pz (-0.417), 687 C37 2px (-0.388), 694 C38 2s ( 0.637),
829 C65 2s ( 0.335), 871 C72 2pz ( 0.385), 880 C75 2pz ( 0.465), 881 C75 3pz ( 0.342),
883 C76 2s ( 0.412), 948 H19 2s (-0.381), 949 H20 1s ( 0.435), 950 H20 2s ( 0.372),
459 4.6257 0.0000 286 N17 2s (-0.921), 287 N17 3s (-0.684), 667 C34 2s ( 0.837), 694 C38 2s ( 1.250),
700 C38 2pz ( 0.694), 973 H51 1s (-0.759), 974 H51 2s (-0.711), 980 H57 2s ( 0.649),
460 4.6334 0.0000 13 DY1 6px ( 0.587), 200 N14 3px (-0.455), 256 N16 2s ( 0.652), 323 O92 3py (-0.378),
406 O4 2s ( 0.362), 407 O4 3s ( 0.419), 622 C26 2s ( 0.588), 633 C28 2px ( 0.455),
634 C28 3px ( 0.365), 658 C32 2s (-0.589), 667 C34 2s ( 0.721), 669 C34 2px (-0.429),
670 C34 3px (-0.459), 676 C36 2s (-0.530), 678 C36 2px ( 0.627), 679 C36 3px ( 0.489),
685 C37 2s (-0.564), 694 C38 2s ( 0.535), 697 C38 3px (-0.366), 703 C40 2s (-0.402),
757 C50 2s (-0.376), 947 H19 1s ( 0.584), 948 H19 2s ( 0.514), 979 H57 1s (-0.649),
980 H57 2s (-0.634), 987 H66 1s (-0.393), 993 H73 1s (-0.362),
461 4.6441 0.0000 622 C26 2s ( 0.859), 633 C28 2px ( 0.980), 634 C28 3px ( 0.738), 649 C30 2s (-0.841),
667 C34 2s (-1.286), 676 C36 2s ( 0.697), 680 C36 2py (-0.916), 681 C36 3py (-0.687),
687 C37 2px (-0.827), 989 H69 1s ( 0.727), 993 H73 1s (-0.887), 994 H73 2s (-0.679),
462 4.6539 0.0000 739 C47 2s (-0.449), 901 C80 2s (-0.517), 914 C82 2py ( 0.669), 915 C82 3py ( 0.504),
971 H48 1s ( 0.703), 972 H48 2s ( 0.816), 973 H51 1s ( 0.482), 974 H51 2s ( 0.464),
979 H57 1s (-0.737), 980 H57 2s (-0.869),
463 4.6587 0.0000 6 DY1 6s (-0.710), 106 N11 2s ( 0.357), 136 N12 2s (-0.356), 139 N12 2px (-0.440),
140 N12 3px (-0.577), 166 N13 2s ( 0.640), 167 N13 3s ( 0.476), 286 N17 2s (-0.452),
466 O6 2s (-0.376), 467 O6 3s (-0.355), 536 O8 3pz ( 0.360), 694 C38 2s ( 0.612),
743 C47 2py ( 0.388), 750 C49 2px ( 0.385), 757 C50 2s (-0.442), 784 C56 2s (-0.441),
790 C56 2pz ( 0.394), 849 C68 2px ( 0.375), 865 C72 2s ( 0.690), 867 C72 2px (-0.596),
868 C72 3px (-0.503), 876 C75 2px ( 0.380), 949 H20 1s ( 0.456), 991 H70 1s (-0.391),
995 H74 1s ( 0.359),
464 4.6706 0.0000 166 N13 2s (-0.798), 167 N13 3s (-0.485), 295 N17 2pz ( 0.500), 296 N17 3pz ( 0.495),
406 O4 2s ( 0.506), 407 O4 3s ( 0.496), 556 O9 2s (-0.543), 694 C38 2s ( 0.905),
700 C38 2pz ( 0.460), 734 C46 2py ( 0.489), 743 C47 2py (-0.641), 744 C47 3py (-0.539),
757 C50 2s ( 0.539), 761 C50 2py ( 0.543), 762 C50 3py ( 0.507), 925 C83 2pz ( 0.496),
974 H51 2s ( 0.461), 991 H70 1s (-0.578), 992 H70 2s (-0.672),
465 4.6830 0.0000 286 N17 2s ( 0.634), 296 N17 3pz (-0.635), 622 C26 2s (-1.268), 631 C28 2s ( 0.730),
633 C28 2px (-1.066), 634 C28 3px (-0.850), 640 C29 2s ( 0.942), 644 C29 2py ( 0.798),
466 4.6857 0.0000 166 N13 2s (-0.576), 167 N13 3s (-0.452), 169 N13 2px ( 0.442), 170 N13 3px ( 0.439),
175 N13 2pz ( 0.499), 176 N13 3pz ( 0.633), 286 N17 2s ( 0.573), 295 N17 2pz (-0.416),
296 N17 3pz (-0.418), 588 C18 2px ( 0.541), 589 C18 3px ( 0.430), 676 C36 2s (-0.506),
694 C38 2s (-0.830), 700 C38 2pz (-0.523), 701 C38 3pz (-0.461), 730 C46 2s ( 0.416),
739 C47 2s ( 0.631), 743 C47 2py (-0.637), 744 C47 3py (-0.551), 790 C56 2pz ( 0.547),
791 C56 3pz ( 0.425), 975 H54 1s (-0.509), 976 H54 2s (-0.463),
467 4.6936 0.0000 6 DY1 6s ( 0.841), 27 DY1 6pz ( 0.868), 295 N17 2pz ( 0.633), 296 N17 3pz ( 0.718),
376 O3 2s (-0.790), 377 O3 3s (-0.763), 622 C26 2s (-0.758), 633 C28 2px (-0.747),
644 C29 2py ( 0.744), 646 C29 2pz ( 0.695), 649 C30 2s ( 0.743), 667 C34 2s ( 1.217),
680 C36 2py ( 0.717), 682 C36 2pz ( 0.749), 687 C37 2px ( 0.762), 694 C38 2s ( 0.959),
468 4.7036 0.0000 13 DY1 6px ( 0.391), 146 N12 3pz (-0.302), 172 N13 2py ( 0.334), 173 N13 3py ( 0.325),
350 O2 3px ( 0.350), 377 O3 3s (-0.328), 533 O8 3py (-0.346), 536 O8 3pz (-0.297),
540 O8 3d1- (-0.314), 631 C28 2s ( 0.331), 743 C47 2py ( 0.384), 744 C47 3py ( 0.316),
754 C49 2pz ( 0.334), 763 C50 2pz ( 0.330), 764 C50 3pz ( 0.373), 770 C52 2py (-0.308),
779 C53 2py ( 0.339), 790 C56 2pz (-0.427), 791 C56 3pz (-0.352), 829 C65 2s ( 0.354),
853 C68 2pz ( 0.332), 854 C68 3pz ( 0.305), 869 C72 2py (-0.360), 870 C72 3py (-0.303),
880 C75 2pz ( 0.353), 901 C80 2s (-0.307), 912 C82 2px ( 0.310), 941 C88 2py ( 0.525),
942 C88 3py ( 0.385), 975 H54 1s (-0.389), 976 H54 2s (-0.385), 977 H55 1s ( 0.558),
978 H55 2s ( 0.507), 989 H69 1s ( 0.511), 990 H69 2s ( 0.451), 991 H70 1s (-0.482),
992 H70 2s (-0.591), 993 H73 1s (-0.581), 994 H73 2s (-0.510), 995 H74 1s ( 0.532),
996 H74 2s ( 0.523), 1009 H89 1s ( 0.325),
469 4.7176 0.0000 6 DY1 6s (-0.455), 7 DY1 7s (-0.524), 20 DY1 6py (-0.723), 21 DY1 7py (-0.363),
42 DY1 5d0 (-0.568), 43 DY1 6d0 (-0.385), 263 N16 3py (-0.371), 295 N17 2pz (-0.431),
296 N17 3pz (-0.556), 376 O3 2s (-0.365), 586 C18 2s ( 0.383), 588 C18 2px ( 0.501),
589 C18 3px ( 0.419), 595 C21 2s (-0.441), 597 C21 2px (-0.562), 598 C21 3px (-0.442),
599 C21 2py (-0.394), 604 C22 2s (-0.610), 606 C22 2px (-0.368), 644 C29 2py ( 0.407),
649 C30 2s ( 0.379), 667 C34 2s ( 0.640), 680 C36 2py ( 0.512), 687 C37 2px ( 0.537),
688 C37 3px ( 0.392), 694 C38 2s (-0.581), 732 C46 2px ( 0.404), 734 C46 2py (-0.410),
947 H19 1s ( 0.543), 948 H19 2s ( 0.394), 951 H23 1s (-0.379), 977 H55 1s ( 0.369),
978 H55 2s ( 0.373), 979 H57 1s (-0.542), 980 H57 2s (-0.510), 989 H69 1s ( 0.455),
993 H73 1s ( 0.444),
470 4.7275 0.0000 6 DY1 6s ( 0.651), 13 DY1 6px ( 0.393), 27 DY1 6pz ( 0.521), 196 N14 2s (-0.591),
286 N17 2s (-0.517), 350 O2 3px ( 0.430), 631 C28 2s ( 0.675), 640 C29 2s ( 0.685),
646 C29 2pz (-0.469), 653 C30 2py (-0.396), 667 C34 2s (-0.699), 680 C36 2py (-0.402),
685 C37 2s ( 0.505), 694 C38 2s ( 0.643), 700 C38 2pz ( 0.427), 811 C61 2s (-0.485),
829 C65 2s ( 0.554), 835 C65 2pz ( 0.391), 871 C72 2pz ( 0.401), 880 C75 2pz ( 0.465),
972 H48 2s ( 0.413), 977 H55 1s (-0.518), 978 H55 2s (-0.473), 979 H57 1s (-0.740),
980 H57 2s (-0.770), 981 H60 1s ( 0.530), 987 H66 1s ( 0.508), 993 H73 1s (-0.520),
471 4.7396 0.0000 13 DY1 6px ( 0.502), 350 O2 3px ( 0.486), 597 C21 2px ( 0.466), 829 C65 2s ( 0.861),
831 C65 2px (-0.658), 832 C65 3px (-0.581), 901 C80 2s ( 0.538), 914 C82 2py (-0.605),
915 C82 3py (-0.464), 971 H48 1s ( 0.495), 972 H48 2s ( 0.567), 977 H55 1s ( 0.769),
978 H55 2s ( 0.714), 987 H66 1s ( 0.699), 995 H74 1s ( 0.460),
472 4.7501 0.0000 13 DY1 6px (-0.622), 27 DY1 6pz (-0.389), 170 N13 3px (-0.441), 203 N14 3py (-0.394),
286 N17 2s ( 0.413), 316 O92 2s (-0.395), 353 O2 3py ( 0.510), 377 O3 3s ( 0.366),
406 O4 2s ( 0.369), 536 O8 3pz (-0.367), 595 C21 2s (-0.452), 599 C21 2py (-0.511),
600 C21 3py (-0.392), 604 C22 2s (-0.456), 741 C47 2px ( 0.424), 752 C49 2py ( 0.447),
867 C72 2px ( 0.407), 876 C75 2px (-0.613), 877 C75 3px (-0.481), 880 C75 2pz ( 0.364),
883 C76 2s ( 0.467), 912 C82 2px ( 0.445), 913 C82 3px ( 0.369), 925 C83 2pz ( 0.394),
973 H51 1s (-0.728), 974 H51 2s (-0.659), 995 H74 1s (-0.620), 996 H74 2s (-0.539),
473 4.7599 0.0000 13 DY1 6px ( 0.697), 27 DY1 6pz ( 0.572), 286 N17 2s ( 0.622), 296 N17 3pz (-0.499),
376 O3 2s (-0.452), 406 O4 2s ( 0.822), 407 O4 3s ( 0.791), 597 C21 2px ( 0.684),
598 C21 3px ( 0.480), 631 C28 2s (-0.497), 640 C29 2s (-0.523), 667 C34 2s ( 0.573),
680 C36 2py ( 0.515), 694 C38 2s (-0.902), 790 C56 2pz (-0.632), 791 C56 3pz (-0.512),
793 C58 2s ( 0.650), 829 C65 2s (-0.627), 880 C75 2pz ( 0.480), 901 C80 2s (-0.493),
925 C83 2pz ( 0.642), 926 C83 3pz ( 0.458), 979 H57 1s ( 0.488), 980 H57 2s ( 0.480),
474 4.7646 0.0000 6 DY1 6s ( 0.607), 106 N11 2s ( 0.681), 406 O4 2s ( 0.817), 407 O4 3s ( 0.623),
496 O7 2s (-0.617), 497 O7 3s (-0.633), 640 C29 2s (-0.520), 829 C65 2s ( 0.536),
838 C67 2s ( 0.530), 874 C75 2s (-0.762), 901 C80 2s (-1.010), 907 C80 2pz (-0.626),
908 C80 3pz (-0.525), 912 C82 2px ( 1.038), 913 C82 3px ( 0.805), 914 C82 2py ( 0.748),
925 C83 2pz ( 0.981), 926 C83 3pz ( 0.697), 977 H55 1s ( 0.818), 978 H55 2s ( 0.795),
994 H73 2s (-0.616), 1001 H81 1s (-0.656),
475 4.7708 0.0000 6 DY1 6s (-0.968), 13 DY1 6px (-0.839), 202 N14 2py ( 0.752), 203 N14 3py ( 0.889),
793 C58 2s (-0.693), 829 C65 2s ( 1.386), 987 H66 1s ( 0.831),
476 4.7732 0.0000 139 N12 2px ( 0.479), 140 N12 3px ( 0.492), 759 C50 2px (-0.466), 768 C52 2px ( 0.443),
867 C72 2px ( 0.699), 868 C72 3px ( 0.602), 874 C75 2s (-0.465), 941 C88 2py ( 0.442),
942 C88 3py ( 0.439), 973 H51 1s (-0.701), 974 H51 2s (-0.578), 975 H54 1s ( 0.736),
976 H54 2s ( 0.851), 991 H70 1s ( 0.431), 995 H74 1s (-0.652), 996 H74 2s (-0.621),
1013 H91 1s (-0.531),
477 4.7803 0.0000 106 N11 2s (-0.477), 136 N12 2s ( 0.842), 137 N12 3s ( 0.641), 139 N12 2px ( 0.585),
140 N12 3px ( 0.629), 296 N17 3pz ( 0.456), 406 O4 2s (-0.568), 407 O4 3s (-0.486),
496 O7 2s (-0.493), 497 O7 3s (-0.484), 631 C28 2s (-0.423), 640 C29 2s (-0.471),
667 C34 2s ( 0.451), 694 C38 2s ( 0.524), 793 C58 2s ( 0.610), 867 C72 2px ( 0.646),
868 C72 3px ( 0.561), 871 C72 2pz (-0.697), 872 C72 3pz (-0.598), 880 C75 2pz (-0.794),
881 C75 3pz (-0.597), 883 C76 2s (-0.546), 889 C76 2pz ( 0.590), 890 C76 3pz ( 0.525),
898 C78 2pz ( 0.489), 899 C78 3pz ( 0.552), 901 C80 2s ( 0.567), 925 C83 2pz (-0.597),
942 C88 3py (-0.422), 945 H10 1s (-0.564), 947 H19 1s ( 0.518), 948 H19 2s ( 0.526),
973 H51 1s ( 0.573), 974 H51 2s ( 0.496), 977 H55 1s ( 0.702), 978 H55 2s ( 0.587),
980 H57 2s (-0.547), 997 H77 1s (-0.440), 1009 H89 1s (-0.464),
478 4.7860 0.0000 6 DY1 6s (-0.467), 170 N13 3px ( 0.458), 196 N14 2s (-0.688), 256 N16 2s ( 0.609),
406 O4 2s ( 0.590), 407 O4 3s ( 0.537), 595 C21 2s ( 0.580), 624 C26 2px ( 0.538),
625 C26 3px ( 0.547), 631 C28 2s (-0.913), 640 C29 2s (-0.762), 667 C34 2s ( 0.537),
790 C56 2pz ( 0.546), 799 C58 2pz (-0.462), 833 C65 2py ( 0.488), 925 C83 2pz ( 0.633),
979 H57 1s (-0.794), 980 H57 2s (-0.791),
479 4.7942 0.0000 13 DY1 6px ( 0.481), 27 DY1 6pz ( 0.400), 106 N11 2s ( 0.348), 170 N13 3px ( 0.330),
196 N14 2s ( 0.465), 197 N14 3s ( 0.397), 202 N14 2py (-0.315), 203 N14 3py (-0.424),
242 N15 3d0 (-0.340), 274 N16 3d1+ ( 0.350), 320 O92 3px (-0.330), 406 O4 2s ( 0.347),
407 O4 3s ( 0.305), 466 O6 2s ( 0.403), 467 O6 3s ( 0.345), 590 C18 2py ( 0.392),
591 C18 3py ( 0.351), 597 C21 2px ( 0.349), 598 C21 3px ( 0.303), 599 C21 2py ( 0.399),
600 C21 3py ( 0.341), 601 C21 2pz ( 0.380), 604 C22 2s ( 0.583), 606 C22 2px ( 0.317),
635 C28 2py ( 0.488), 636 C28 3py ( 0.390), 640 C29 2s ( 0.409), 644 C29 2py (-0.406),
646 C29 2pz ( 0.368), 682 C36 2pz (-0.372), 683 C36 3pz (-0.313), 750 C49 2px (-0.388),
784 C56 2s (-0.303), 829 C65 2s (-0.430), 849 C68 2px (-0.332), 853 C68 2pz ( 0.314),
858 C71 2px ( 0.340), 876 C75 2px ( 0.443), 877 C75 3px ( 0.324), 878 C75 2py ( 0.473),
879 C75 3py ( 0.316), 880 C75 2pz (-0.406), 881 C75 3pz (-0.337), 883 C76 2s (-0.443),
885 C76 2px ( 0.358), 886 C76 3px ( 0.323), 925 C83 2pz ( 0.389), 934 C84 2pz (-0.351),
935 C84 3pz (-0.384), 945 H10 1s (-0.347), 951 H23 1s ( 0.479), 971 H48 1s (-0.464),
972 H48 2s (-0.546), 973 H51 1s ( 0.482), 974 H51 2s ( 0.419), 989 H69 1s ( 0.306),
995 H74 1s ( 0.604), 996 H74 2s ( 0.548), 997 H77 1s (-0.342), 1003 H85 1s (-0.343),
1005 H86 1s ( 0.351),
480 4.8029 0.0000 6 DY1 6s ( 0.574), 106 N11 2s (-0.563), 196 N14 2s (-0.726), 256 N16 2s (-0.567),
376 O3 2s (-0.859), 377 O3 3s (-0.724), 406 O4 2s (-0.914), 407 O4 3s (-0.817),
631 C28 2s (-0.802), 640 C29 2s (-0.696), 667 C34 2s ( 0.602), 680 C36 2py ( 0.687),
682 C36 2pz ( 0.620), 687 C37 2px ( 0.815), 688 C37 3px ( 0.575), 797 C58 2py ( 0.656),
798 C58 3py ( 0.505), 799 C58 2pz (-0.720), 800 C58 3pz (-0.539), 802 C59 2s ( 0.709),
901 C80 2s ( 0.496), 912 C82 2px (-0.556), 916 C82 2pz ( 0.555), 925 C83 2pz (-0.979),
926 C83 3pz (-0.685), 979 H57 1s (-0.769), 980 H57 2s (-0.720), 981 H60 1s ( 0.521),
481 4.8088 0.0000 6 DY1 6s (-0.389), 136 N12 2s (-0.657), 137 N12 3s (-0.494), 139 N12 2px (-0.403),
140 N12 3px (-0.426), 436 O5 2s ( 0.532), 437 O5 3s ( 0.449), 466 O6 2s (-0.444),
467 O6 3s (-0.412), 470 O6 3px (-0.336), 595 C21 2s ( 0.412), 631 C28 2s (-0.451),
730 C46 2s (-0.347), 734 C46 2py (-0.359), 743 C47 2py ( 0.479), 744 C47 3py ( 0.393),
750 C49 2px ( 0.411), 788 C56 2py ( 0.459), 789 C56 3py ( 0.359), 793 C58 2s ( 0.402),
802 C59 2s ( 0.344), 806 C59 2py (-0.361), 807 C59 3py (-0.346), 811 C61 2s (-0.450),
816 C61 3py (-0.344), 829 C65 2s ( 0.469), 835 C65 2pz ( 0.337), 838 C67 2s (-0.338),
860 C71 2py (-0.341), 862 C71 2pz ( 0.342), 867 C72 2px (-0.415), 868 C72 3px (-0.365),
871 C72 2pz ( 0.449), 872 C72 3pz ( 0.382), 880 C75 2pz ( 0.390), 934 C84 2pz ( 0.413),
935 C84 3pz ( 0.424), 971 H48 1s (-0.489), 972 H48 2s (-0.427), 977 H55 1s (-0.582),
978 H55 2s (-0.532), 987 H66 1s ( 0.480), 988 H66 2s ( 0.336), 1003 H85 1s ( 0.384),
482 4.8138 0.0000 6 DY1 6s (-0.485), 406 O4 2s ( 0.511), 436 O5 2s (-0.788), 437 O5 3s (-0.707),
466 O6 2s ( 0.920), 467 O6 3s ( 0.646), 599 C21 2py (-0.604), 604 C22 2s (-0.582),
858 C71 2px ( 0.829), 859 C71 3px ( 0.621), 862 C71 2pz (-0.654), 863 C71 3pz (-0.467),
925 C83 2pz ( 0.550), 931 C84 3px ( 0.606),
483 4.8169 0.0000 106 N11 2s ( 0.978), 865 C72 2s ( 0.676), 867 C72 2px (-0.613), 876 C75 2px ( 1.073),
877 C75 3px ( 0.753), 878 C75 2py ( 0.588), 883 C76 2s (-0.778), 892 C78 2s (-0.554),
995 H74 1s ( 0.992), 996 H74 2s ( 0.915),
484 4.8201 0.0000 196 N14 2s (-0.710), 197 N14 3s (-0.468), 226 N15 2s (-0.558), 256 N16 2s ( 0.893),
257 N16 3s ( 0.478), 635 C28 2py ( 0.594), 658 C32 2s (-0.559), 676 C36 2s (-0.490),
678 C36 2px ( 0.562), 685 C37 2s (-0.483), 820 C63 2s ( 0.551), 977 H55 1s ( 0.469),
978 H55 2s ( 0.503),
485 4.8211 0.0000 106 N11 2s ( 0.749), 107 N11 3s ( 0.399), 196 N14 2s (-0.454), 226 N15 2s (-0.544),
256 N16 2s ( 0.515), 376 O3 2s ( 0.377), 406 O4 2s ( 0.431), 436 O5 2s ( 0.429),
437 O5 3s ( 0.400), 466 O6 2s (-0.422), 496 O7 2s ( 0.389), 595 C21 2s (-0.402),
613 C24 2s ( 0.484), 694 C38 2s (-0.378), 721 C44 2s ( 0.378), 734 C46 2py (-0.547),
735 C46 3py (-0.418), 811 C61 2s ( 0.467), 865 C72 2s ( 0.398), 876 C75 2px ( 0.713),
877 C75 3px ( 0.536), 878 C75 2py ( 0.425), 880 C75 2pz (-0.375), 883 C76 2s (-0.566),
916 C82 2pz (-0.439), 925 C83 2pz ( 0.495), 975 H54 1s (-0.493), 976 H54 2s (-0.417),
995 H74 1s ( 0.511), 996 H74 2s ( 0.505), 997 H77 1s (-0.393),
486 4.8275 0.0000 196 N14 2s ( 0.572), 256 N16 2s ( 0.636), 286 N17 2s (-1.123), 287 N17 3s (-0.668),
698 C38 2py (-0.612), 700 C38 2pz ( 0.640), 703 C40 2s ( 0.852), 965 H41 1s ( 0.586),
487 4.8359 0.0000 6 DY1 6s ( 0.921), 13 DY1 6px (-0.486), 196 N14 2s ( 0.726), 197 N14 3s ( 0.500),
226 N15 2s (-0.750), 326 O92 3pz (-0.554), 436 O5 2s (-0.465), 597 C21 2px ( 0.491),
599 C21 2py ( 0.691), 600 C21 3py ( 0.480), 604 C22 2s ( 0.505), 624 C26 2px ( 0.513),
625 C26 3px ( 0.542), 635 C28 2py ( 0.518), 640 C29 2s (-0.575), 947 H19 1s (-0.489),
951 H23 1s ( 0.503),
488 4.8391 0.0000 196 N14 2s ( 0.923), 197 N14 3s ( 0.589), 256 N16 2s (-1.120), 257 N16 3s (-0.677),
376 O3 2s (-0.623), 597 C21 2px ( 0.573), 640 C29 2s ( 0.633), 678 C36 2px (-0.701),
687 C37 2px ( 0.605), 788 C56 2py (-0.599), 797 C58 2py (-0.640), 802 C59 2s (-0.566),
833 C65 2py (-0.689), 834 C65 3py (-0.579),
489 4.8487 0.0000 136 N12 2s ( 0.718), 137 N12 3s ( 0.504), 139 N12 2px ( 0.515), 140 N12 3px ( 0.525),
196 N14 2s (-0.722), 197 N14 3s (-0.519), 202 N14 2py ( 0.455), 203 N14 3py ( 0.538),
316 O92 2s ( 0.498), 317 O92 3s ( 0.495), 820 C63 2s ( 0.484), 829 C65 2s ( 0.572),
833 C65 2py ( 0.575), 834 C65 3py ( 0.524), 867 C72 2px ( 0.870), 868 C72 3px ( 0.733),
876 C75 2px (-0.568), 889 C76 2pz ( 0.489), 899 C78 3pz ( 0.440), 925 C83 2pz (-0.538),
993 H73 1s (-0.700), 994 H73 2s (-0.582),
490 4.8528 0.0000 286 N17 2s (-1.040), 287 N17 3s (-0.664), 631 C28 2s (-0.617), 703 C40 2s ( 0.674),
793 C58 2s (-0.670), 802 C59 2s (-0.555),
491 4.8621 0.0000 6 DY1 6s (-0.583), 13 DY1 6px (-0.557), 27 DY1 6pz (-0.735), 113 N11 3py (-0.543),
136 N12 2s ( 0.573), 196 N14 2s ( 0.540), 256 N16 2s ( 0.953), 257 N16 3s ( 0.612),
286 N17 2s (-0.491), 326 O92 3pz (-0.585), 376 O3 2s ( 0.665), 377 O3 3s ( 0.635),
406 O4 2s (-0.528), 407 O4 3s (-0.511), 678 C36 2px ( 0.577), 768 C52 2px (-0.501),
790 C56 2pz (-0.492), 874 C75 2s ( 0.903), 910 C82 2s (-0.527), 925 C83 2pz (-0.558),
492 4.8720 0.0000 20 DY1 6py (-0.357), 106 N11 2s ( 0.411), 136 N12 2s (-0.464), 173 N13 3py (-0.400),
226 N15 2s ( 0.424), 256 N16 2s (-0.681), 257 N16 3s (-0.374), 286 N17 2s (-0.510),
436 O5 2s ( 0.608), 437 O5 3s ( 0.547), 526 O8 2s (-0.383), 566 O9 3pz (-0.371),
586 C18 2s (-0.364), 590 C18 2py ( 0.432), 591 C18 3py ( 0.380), 599 C21 2py ( 0.436),
604 C22 2s ( 0.581), 613 C24 2s (-0.530), 617 C24 2py (-0.376), 618 C24 3py (-0.347),
642 C29 2px ( 0.371), 658 C32 2s ( 0.363), 703 C40 2s ( 0.377), 730 C46 2s ( 0.594),
739 C47 2s ( 0.611), 768 C52 2px ( 0.426), 777 C53 2px ( 0.403), 811 C61 2s (-0.374),
840 C67 2px (-0.380), 849 C68 2px ( 0.446), 850 C68 3px ( 0.398), 862 C71 2pz ( 0.419),
863 C71 3pz ( 0.365), 899 C78 3pz ( 0.393), 916 C82 2pz (-0.461), 934 C84 2pz (-0.406),
935 C84 3pz (-0.546), 945 H10 1s ( 0.393), 953 H25 1s (-0.371), 971 H48 1s (-0.417),
972 H48 2s (-0.489), 975 H54 1s (-0.446), 976 H54 2s (-0.386), 991 H70 1s (-0.349),
993 H73 1s (-0.411), 1003 H85 1s (-0.462), 1005 H86 1s ( 0.475),
493 4.8783 0.0000 136 N12 2s (-0.346), 140 N12 3px (-0.314), 166 N13 2s (-0.379), 167 N13 3s (-0.321),
256 N16 2s (-0.423), 286 N17 2s (-0.365), 436 O5 2s (-0.549), 437 O5 3s (-0.422),
466 O6 2s ( 0.565), 467 O6 3s ( 0.583), 470 O6 3px ( 0.326), 496 O7 2s ( 0.450),
497 O7 3s ( 0.383), 526 O8 2s (-0.329), 527 O8 3s (-0.314), 556 O9 2s ( 0.297),
563 O9 3py (-0.341), 576 O9 3d2+ (-0.339), 590 C18 2py ( 0.327), 591 C18 3py ( 0.302),
595 C21 2s ( 0.377), 613 C24 2s (-0.390), 703 C40 2s ( 0.420), 743 C47 2py (-0.350),
744 C47 3py (-0.304), 759 C50 2px (-0.359), 763 C50 2pz (-0.527), 764 C50 3pz (-0.340),
768 C52 2px ( 0.399), 769 C52 3px ( 0.381), 790 C56 2pz ( 0.299), 793 C58 2s ( 0.306),
840 C67 2px (-0.383), 860 C71 2py ( 0.317), 862 C71 2pz (-0.529), 863 C71 3pz (-0.435),
942 C88 3py (-0.373), 953 H25 1s (-0.313), 965 H41 1s ( 0.345), 1009 H89 1s (-0.295),
494 4.8800 0.0000 27 DY1 6pz ( 0.522), 136 N12 2s (-0.452), 172 N13 2py ( 0.402), 173 N13 3py ( 0.402),
226 N15 2s (-0.706), 227 N15 3s (-0.450), 325 O92 2pz ( 0.426), 326 O92 3pz ( 0.612),
466 O6 2s (-0.381), 467 O6 3s (-0.356), 631 C28 2s ( 0.419), 640 C29 2s ( 0.390),
646 C29 2pz (-0.365), 694 C38 2s ( 0.361), 718 C42 2pz ( 0.440), 719 C42 3pz ( 0.479),
721 C44 2s (-0.682), 727 C44 2pz ( 0.400), 730 C46 2s (-0.587), 732 C46 2px (-0.396),
736 C46 2pz (-0.663), 737 C46 3pz (-0.485), 743 C47 2py ( 0.560), 744 C47 3py ( 0.469),
745 C47 2pz (-0.559), 746 C47 3pz (-0.442), 912 C82 2px (-0.476), 921 C83 2px (-0.427),
923 C83 2py (-0.486), 924 C83 3py (-0.465), 935 C84 3pz ( 0.376), 969 H45 1s (-0.571),
987 H66 1s (-0.367), 1003 H85 1s ( 0.465), 1005 H86 1s (-0.377),
495 4.8898 0.0000 116 N11 3pz (-0.320), 256 N16 2s (-0.615), 257 N16 3s (-0.404), 496 O7 2s ( 0.527),
497 O7 3s ( 0.442), 526 O8 2s (-0.480), 527 O8 3s (-0.436), 556 O9 2s ( 0.326),
599 C21 2py ( 0.397), 604 C22 2s ( 0.401), 607 C22 3px ( 0.315), 676 C36 2s ( 0.334),
768 C52 2px ( 0.473), 769 C52 3px ( 0.364), 781 C53 2pz (-0.379), 782 C53 3pz (-0.312),
788 C56 2py ( 0.464), 789 C56 3py ( 0.316), 790 C56 2pz ( 0.440), 791 C56 3pz ( 0.322),
797 C58 2py ( 0.403), 798 C58 3py ( 0.335), 799 C58 2pz (-0.454), 800 C58 3pz (-0.400),
802 C59 2s ( 0.443), 840 C67 2px (-0.520), 841 C67 3px (-0.386), 842 C67 2py ( 0.353),
874 C75 2s ( 0.338), 910 C82 2s (-0.460), 931 C84 3px ( 0.368), 935 C84 3pz ( 0.311),
951 H23 1s ( 0.316), 979 H57 1s (-0.393), 981 H60 1s ( 0.352), 1003 H85 1s ( 0.419),
1005 H86 1s (-0.399),
496 4.8969 0.0000 27 DY1 6pz (-0.646), 316 O92 2s (-0.508), 317 O92 3s (-0.549), 346 O2 2s ( 0.534),
676 C36 2s (-0.994),
497 4.9073 0.0000 166 N13 2s ( 0.559), 226 N15 2s (-0.441), 286 N17 2s (-0.457), 436 O5 2s ( 0.807),
437 O5 3s ( 0.710), 466 O6 2s (-0.482), 467 O6 3s (-0.439), 526 O8 2s (-0.454),
527 O8 3s (-0.448), 599 C21 2py (-0.465), 709 C40 2pz (-0.408), 712 C42 2s ( 0.596),
786 C56 2px ( 0.447), 793 C58 2s ( 0.450), 797 C58 2py (-0.759), 798 C58 3py (-0.587),
802 C59 2s (-0.490), 809 C59 3pz ( 0.422), 811 C61 2s (-0.466), 833 C65 2py (-0.453),
858 C71 2px (-0.422), 860 C71 2py (-0.431), 862 C71 2pz ( 0.448), 921 C83 2px ( 0.413),
978 H55 2s ( 0.410), 979 H57 1s ( 0.604), 980 H57 2s ( 0.508), 981 H60 1s (-0.551),
982 H60 2s (-0.460),
498 4.9112 0.0000 27 DY1 6pz (-0.573), 196 N14 2s (-0.645), 256 N16 2s (-0.934), 257 N16 3s (-0.503),
325 O92 2pz (-0.595), 326 O92 3pz (-0.842), 346 O2 2s ( 0.484), 496 O7 2s (-0.506),
604 C22 2s ( 0.617), 613 C24 2s (-0.508), 618 C24 3py (-0.577), 658 C32 2s ( 0.500),
678 C36 2px (-0.481), 833 C65 2py ( 0.529), 921 C83 2px ( 0.635), 923 C83 2py ( 0.608),
924 C83 3py ( 0.482), 971 H48 1s (-0.594), 972 H48 2s (-0.572), 973 H51 1s ( 0.493),
974 H51 2s ( 0.543),
499 4.9177 0.0000 6 DY1 6s ( 0.400), 27 DY1 6pz ( 0.405), 595 C21 2s (-0.396), 599 C21 2py ( 0.606),
600 C21 3py ( 0.433), 604 C22 2s ( 0.747), 606 C22 2px ( 0.420), 607 C22 3px ( 0.403),
617 C24 2py (-0.408), 620 C24 3pz (-0.405), 627 C26 3py ( 0.450), 631 C28 2s (-0.501),
640 C29 2s (-0.482), 719 C42 3pz ( 0.386), 721 C44 2s (-0.421), 802 C59 2s (-0.397),
931 C84 3px ( 0.401), 934 C84 2pz ( 0.411), 935 C84 3pz ( 0.545), 951 H23 1s ( 0.428),
981 H60 1s (-0.399), 1003 H85 1s ( 0.534), 1005 H86 1s (-0.601),
500 4.9262 0.0000 20 DY1 6py (-0.800), 27 DY1 6pz ( 0.613), 110 N11 3px (-0.402), 136 N12 2s ( 0.710),
137 N12 3s ( 0.533), 166 N13 2s ( 0.556), 167 N13 3s ( 0.475), 200 N14 3px (-0.414),
202 N14 2py (-0.410), 203 N14 3py (-0.451), 406 O4 2s ( 0.416), 496 O7 2s (-0.782),
497 O7 3s (-0.712), 526 O8 2s ( 0.670), 527 O8 3s ( 0.508), 766 C52 2s (-0.411),
775 C53 2s (-0.527), 784 C56 2s (-0.714), 797 C58 2py ( 0.673), 798 C58 3py ( 0.487),
840 C67 2px ( 0.726), 841 C67 3px ( 0.544), 842 C67 2py (-0.408), 880 C75 2pz (-0.418),
925 C83 2pz ( 0.411), 987 H66 1s (-0.427),
501 4.9351 0.0000 27 DY1 6pz ( 0.452), 166 N13 2s (-0.767), 167 N13 3s (-0.695), 236 N15 3pz ( 0.442),
286 N17 2s (-0.601), 326 O92 3pz ( 0.396), 406 O4 2s ( 0.398), 407 O4 3s ( 0.404),
526 O8 2s ( 0.567), 527 O8 3s ( 0.523), 597 C21 2px (-0.429), 694 C38 2s (-0.387),
700 C38 2pz ( 0.659), 701 C38 3pz ( 0.482), 705 C40 2px ( 0.649), 706 C40 3px ( 0.656),
707 C40 2py (-0.671), 708 C40 3py (-0.638), 709 C40 2pz (-0.498), 710 C40 3pz (-0.483),
712 C42 2s ( 0.672), 716 C42 2py (-0.416), 717 C42 3py (-0.475), 718 C42 2pz (-0.626),
719 C42 3pz (-0.560), 721 C44 2s ( 0.678), 734 C46 2py (-0.389), 736 C46 2pz ( 0.636),
737 C46 3pz ( 0.503), 745 C47 2pz ( 0.641), 746 C47 3pz ( 0.517), 757 C50 2s (-0.425),
840 C67 2px ( 0.491), 841 C67 3px ( 0.386), 967 H43 1s ( 0.451), 969 H45 1s ( 0.653),
970 H45 2s ( 0.517),
502 4.9382 0.0000 13 DY1 6px (-0.348), 136 N12 2s ( 0.544), 137 N12 3s ( 0.342), 166 N13 2s ( 0.345),
175 N13 2pz ( 0.366), 176 N13 3pz ( 0.413), 196 N14 2s (-0.522), 197 N14 3s (-0.354),
226 N15 2s (-0.348), 256 N16 2s ( 0.403), 406 O4 2s ( 0.386), 407 O4 3s ( 0.384),
620 C24 3pz ( 0.373), 700 C38 2pz ( 0.343), 706 C40 3px ( 0.330), 709 C40 2pz (-0.355),
712 C42 2s ( 0.596), 730 C46 2s (-0.622), 741 C47 2px (-0.343), 766 C52 2s (-0.380),
784 C56 2s (-0.496), 790 C56 2pz ( 0.441), 791 C56 3pz ( 0.381), 799 C58 2pz (-0.529),
800 C58 3pz (-0.399), 939 C88 2px ( 0.445), 940 C88 3px ( 0.509), 941 C88 2py ( 0.349),
942 C88 3py ( 0.490), 967 H43 1s ( 0.380), 1009 H89 1s ( 0.569), 1010 H89 2s ( 0.333),
1013 H91 1s (-0.594),
503 4.9449 0.0000 200 N14 3px ( 0.554), 293 N17 3py (-0.487), 436 O5 2s (-0.529), 496 O7 2s ( 0.481),
526 O8 2s (-0.475), 721 C44 2s (-0.548), 730 C46 2s ( 0.948), 736 C46 2pz (-0.737),
737 C46 3pz (-0.549), 739 C47 2s ( 0.555), 790 C56 2pz ( 0.678), 791 C56 3pz ( 0.555),
799 C58 2pz (-0.534), 840 C67 2px (-0.629), 841 C67 3px (-0.483), 860 C71 2py ( 0.489),
945 H10 1s (-0.551), 969 H45 1s (-0.701), 970 H45 2s (-0.553), 979 H57 1s (-0.601),
980 H57 2s (-0.687),
504 4.9546 0.0000 466 O6 2s ( 0.418), 708 C40 3py ( 0.507), 725 C44 2py (-0.492), 726 C44 3py (-0.501),
730 C46 2s (-0.816), 732 C46 2px ( 0.448), 739 C47 2s (-0.514), 897 C78 3py (-0.524),
971 H48 1s (-0.469), 980 H57 2s ( 0.474),
505 4.9584 0.0000 106 N11 2s ( 0.587), 107 N11 3s ( 0.381), 145 N12 2pz (-0.598), 146 N12 3pz (-0.656),
166 N13 2s (-0.476), 170 N13 3px ( 0.444), 200 N14 3px (-0.378), 436 O5 2s (-0.530),
437 O5 3s (-0.436), 466 O6 2s ( 0.454), 467 O6 3s ( 0.409), 496 O7 2s ( 0.471),
497 O7 3s ( 0.424), 526 O8 2s (-0.753), 527 O8 3s (-0.588), 700 C38 2pz ( 0.524),
701 C38 3pz ( 0.436), 712 C42 2s ( 0.505), 721 C44 2s (-0.389), 734 C46 2py ( 0.568),
735 C46 3py ( 0.424), 739 C47 2s ( 0.385), 743 C47 2py (-0.544), 744 C47 3py (-0.416),
748 C49 2s ( 0.453), 750 C49 2px (-0.418), 770 C52 2py (-0.431), 775 C53 2s ( 0.568),
781 C53 2pz (-0.629), 782 C53 3pz (-0.549), 793 C58 2s (-0.454), 840 C67 2px (-0.613),
841 C67 3px (-0.468), 842 C67 2py ( 0.378), 844 C67 2pz ( 0.492), 845 C67 3pz ( 0.431),
858 C71 2px ( 0.425), 874 C75 2s (-0.443), 973 H51 1s ( 0.385), 974 H51 2s ( 0.475),
977 H55 1s ( 0.464), 978 H55 2s ( 0.513), 993 H73 1s (-0.446), 994 H73 2s (-0.419),
1009 H89 1s (-0.393),
506 4.9626 0.0000 6 DY1 6s (-0.511), 13 DY1 6px ( 0.501), 20 DY1 6py ( 0.313), 27 DY1 6pz ( 0.469),
286 N17 2s (-0.351), 323 O92 3py (-0.315), 325 O92 2pz ( 0.361), 326 O92 3pz ( 0.538),
406 O4 2s ( 0.476), 407 O4 3s ( 0.469), 496 O7 2s (-0.341), 497 O7 3s (-0.302),
526 O8 2s ( 0.521), 527 O8 3s ( 0.421), 618 C24 3py (-0.382), 620 C24 3pz ( 0.392),
665 C32 3pz (-0.401), 730 C46 2s ( 0.563), 781 C53 2pz ( 0.402), 782 C53 3pz ( 0.342),
799 C58 2pz ( 0.397), 800 C58 3pz ( 0.320), 802 C59 2s (-0.410), 840 C67 2px ( 0.525),
841 C67 3px ( 0.407), 844 C67 2pz (-0.345), 845 C67 3pz (-0.298), 921 C83 2px (-0.456),
922 C83 3px (-0.337), 925 C83 2pz ( 0.366), 940 C88 3px (-0.290), 977 H55 1s (-0.290),
978 H55 2s (-0.323), 979 H57 1s ( 0.461), 980 H57 2s ( 0.525), 981 H60 1s (-0.362),
982 H60 2s (-0.317), 1013 H91 1s ( 0.311),
507 4.9668 0.0000 106 N11 2s (-0.510), 107 N11 3s (-0.386), 256 N16 2s ( 0.397), 316 O92 2s ( 0.408),
325 O92 2pz (-0.385), 326 O92 3pz (-0.624), 346 O2 2s (-0.416), 353 O2 3py ( 0.328),
376 O3 2s ( 0.409), 377 O3 3s ( 0.368), 406 O4 2s (-0.351), 407 O4 3s (-0.383),
466 O6 2s (-0.371), 620 C24 3pz ( 0.417), 663 C32 3py (-0.396), 678 C36 2px ( 0.364),
687 C37 2px (-0.319), 748 C49 2s ( 0.342), 858 C71 2px (-0.317), 874 C75 2s ( 0.351),
916 C82 2pz ( 0.413), 921 C83 2px ( 0.542), 922 C83 3px ( 0.395), 942 C88 3py (-0.368),
969 H45 1s (-0.327),
508 4.9688 0.0000 256 N16 2s ( 0.374), 376 O3 2s (-0.568), 377 O3 3s (-0.514), 556 O9 2s ( 0.376),
590 C18 2py ( 0.434), 604 C22 2s (-0.436), 610 C22 2pz ( 0.378), 611 C22 3pz ( 0.461),
613 C24 2s ( 0.415), 617 C24 2py ( 0.418), 618 C24 3py ( 0.581), 660 C32 2px ( 0.376),
661 C32 3px ( 0.360), 687 C37 2px ( 0.430), 703 C40 2s ( 0.427), 730 C46 2s (-0.691),
757 C50 2s (-0.635), 759 C50 2px (-0.403), 793 C58 2s ( 0.463), 945 H10 1s ( 0.353),
947 H19 1s ( 0.352), 948 H19 2s ( 0.461), 953 H25 1s ( 0.358), 971 H48 1s (-0.511),
972 H48 2s (-0.463), 979 H57 1s (-0.360), 980 H57 2s (-0.376),
509 4.9827 0.0000 436 O5 2s (-0.789), 437 O5 3s (-0.694), 466 O6 2s ( 1.073), 467 O6 3s ( 0.921),
496 O7 2s ( 0.770), 497 O7 3s ( 0.643), 526 O8 2s (-0.717), 527 O8 3s (-0.574),
840 C67 2px (-0.894), 841 C67 3px (-0.660), 847 C68 2s (-0.555), 858 C71 2px ( 0.855),
859 C71 3px ( 0.669), 862 C71 2pz (-0.634), 1011 H90 1s (-0.536),
510 4.9874 0.0000 136 N12 2s (-0.420), 196 N14 2s (-0.451), 436 O5 2s ( 0.758), 437 O5 3s ( 0.615),
466 O6 2s (-0.715), 467 O6 3s (-0.607), 476 O6 3pz ( 0.380), 533 O8 3py ( 0.458),
556 O9 2s (-0.451), 557 O9 3s (-0.492), 766 C52 2s ( 0.533), 775 C53 2s ( 0.446),
790 C56 2pz (-0.512), 791 C56 3pz (-0.429), 799 C58 2pz ( 0.395), 827 C63 3pz (-0.381),
833 C65 2py ( 0.701), 834 C65 3py ( 0.577), 858 C71 2px (-0.625), 859 C71 3px (-0.473),
862 C71 2pz ( 0.577), 863 C71 3pz ( 0.423), 941 C88 2py (-0.466), 942 C88 3py (-0.584),
969 H45 1s ( 0.417), 1009 H89 1s (-0.453),
511 4.9898 0.0000 27 DY1 6pz ( 0.504), 196 N14 2s (-0.583), 226 N15 2s (-0.921), 227 N15 3s (-0.595),
316 O92 2s ( 0.483), 526 O8 2s ( 0.467), 530 O8 3px ( 0.515), 595 C21 2s ( 0.707),
640 C29 2s ( 0.486), 730 C46 2s ( 0.537), 784 C56 2s (-0.465), 833 C65 2py ( 0.627),
834 C65 3py ( 0.506), 939 C88 2px (-0.515), 940 C88 3px (-0.620),
512 4.9989 0.0000 196 N14 2s ( 0.417), 226 N15 2s (-0.387), 436 O5 2s (-0.413), 466 O6 2s ( 0.731),
467 O6 3s ( 0.649), 496 O7 2s (-0.471), 497 O7 3s (-0.394), 526 O8 2s ( 0.396),
556 O9 2s ( 0.568), 557 O9 3s ( 0.501), 595 C21 2s ( 0.566), 717 C42 3py ( 0.416),
757 C50 2s (-0.487), 761 C50 2py (-0.484), 814 C61 3px (-0.419), 833 C65 2py (-0.437),
840 C67 2px ( 0.517), 858 C71 2px ( 0.602), 859 C71 3px ( 0.459), 941 C88 2py (-0.501),
942 C88 3py (-0.597), 973 H51 1s (-0.534), 974 H51 2s (-0.537), 1011 H90 1s ( 0.624),
--
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
DY1 N11 N12 N13 N14 N15 N16 N17 O92 O2 O3 O4
1s 2.0000 1.9995 1.9995 1.9996 1.9995 1.9995 1.9995 1.9995 1.9998 1.9998 1.9998 1.9998
2s 2.0000 1.4115 1.3316 1.3519 1.4038 1.4244 1.4269 1.3825 1.7825 1.7823 1.7437 1.7447
2px 2.0000 1.5834 1.4080 1.5582 1.4204 1.5978 1.1865 1.4957 1.7922 1.8855 1.6561 1.8418
2pz 2.0000 1.3885 1.4713 1.4800 1.5686 1.3918 1.4162 1.2759 1.7992 1.7622 1.8046 1.6406
2py 2.0000 1.5291 1.5369 1.3019 1.4332 1.3559 1.3543 1.4842 1.7832 1.7156 1.8406 1.8356
3s 2.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000
3px 2.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000
3pz 2.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000
3py 2.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000
4s 2.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000
3d2+ 2.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000
3d1+ 2.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
3d0 2.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000
3d1- 2.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
3d2- 2.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000
4px 2.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000
4pz 2.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000
4py 2.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000
5s 1.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d2+ 2.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000
4d1+ 2.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000
4d0 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000
4d1- 2.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
4d2- 2.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000
5px 1.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5pz 1.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5py 1.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6s 0.1781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f3+ 1.9988 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000
4f2+ 1.9988 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000
4f1+ 1.9991 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000
4f0 1.9985 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
4f1- 1.9980 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000
4f2- 1.9994 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
4f3- 1.9965 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
5d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d0 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d2- -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f2+ -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f0 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f1- -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d0 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g2+ -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g1+ -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g1- -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f3+ -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f2+ -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f0 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f2- -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f3- -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g4+ -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g3+ -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g0 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g3- -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h5+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h4+ -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h2+ -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h0 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h2- -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h3- -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h5- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8s -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 68.1534 7.9120 7.7474 7.6916 7.8255 7.7693 7.3834 7.6377 9.1570 9.1455 9.0449 9.0625
N-E -2.1534 -0.9120 -0.7474 -0.6916 -0.8255 -0.7693 -0.3834 -0.6377 -1.1570 -1.1455 -1.0449 -1.0625
O5 O6 O7 O8 O9 C18 C21 C22 C24 C26 C28 C29
1s 1.9998 1.9998 1.9998 1.9998 1.9998 1.9991 1.9990 1.9990 1.9990 1.9992 1.9990 1.9990
2s 1.7362 1.6450 1.7368 1.6552 1.6563 0.9116 0.9519 0.9872 0.9766 1.1509 0.9391 0.9472
2px 1.7981 1.5212 1.6918 1.7390 1.8265 0.8281 0.8333 1.0140 0.9861 1.0212 0.9172 0.8576
2pz 1.7188 1.7212 1.8606 1.4560 1.4985 1.0273 0.7942 0.9916 0.8898 0.9207 0.8225 0.8103
2py 1.7467 1.5692 1.7081 1.7967 1.7943 0.9508 0.8768 0.9203 0.8993 0.6673 0.7809 0.7999
3s -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000
3px -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000
3pz -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000
3py -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000
4s -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d2+ -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d1+ -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d0 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d1- -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d2- -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f3+ -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f2+ -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f1+ -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f0 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f1- -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f2- -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f3- -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h5+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h5- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 8.9995 8.4565 8.9970 8.6467 8.7754 5.7169 5.4553 5.9120 5.7507 5.7593 5.4586 5.4140
N-E -0.9995 -0.4565 -0.9970 -0.6467 -0.7754 0.2831 0.5447 0.0880 0.2493 0.2407 0.5414 0.5860
C30 C32 C34 C36 C37 C38 C40 C42 C44 C46 C47 C49
1s 1.9992 1.9990 1.9992 1.9990 1.9990 1.9992 1.9990 1.9990 1.9990 1.9990 1.9992 1.9992
2s 1.1820 0.9782 1.1775 0.9605 0.8517 1.0826 0.9781 0.9652 0.9933 0.9547 0.9318 0.9626
2px 0.7634 0.8724 0.6658 0.8236 0.6711 0.7501 0.9809 0.8979 1.0237 0.7776 0.9800 0.9296
2pz 0.8874 0.9035 0.9058 0.8480 0.6027 0.7328 0.9941 0.9632 0.9909 0.7695 0.9039 0.8756
2py 0.8309 0.9136 0.8803 0.8560 0.6302 0.7011 0.9622 0.9033 1.0124 0.7893 0.7300 0.9433
3s -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000
3px 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000
3pz 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000
3py -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000
4s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h5+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h5- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 5.6628 5.6668 5.6285 5.4871 4.7548 5.2658 5.9142 5.7285 6.0192 5.2902 5.5449 5.7103
N-E 0.3372 0.3332 0.3715 0.5129 1.2452 0.7342 0.0858 0.2715 -0.0192 0.7098 0.4551 0.2897
C50 C52 C53 C56 C58 C59 C61 C63 C65 C67 C68 C71
1s 1.9992 1.9992 1.9992 1.9992 1.9990 1.9990 1.9990 1.9990 1.9990 1.9990 1.9992 1.9990
2s 0.9085 0.9679 0.9143 0.9282 0.9522 0.9915 0.9761 0.9860 0.9493 0.8536 0.9101 0.8540
2px 0.8458 0.9572 1.0313 0.9773 0.7875 1.0327 0.9442 1.0332 0.8990 0.5637 0.9658 0.5374
2pz 0.7980 0.9954 0.7843 0.7716 0.8121 1.0080 0.9500 1.0313 0.9388 0.7195 1.0322 0.5395
2py 0.7028 0.8404 1.0227 0.8743 0.8124 0.9839 0.9646 1.0087 0.8185 0.5573 0.8231 0.7086
3s -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
3px -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
3pz -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
3py -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000
4s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h5+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h5- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 5.2544 5.7601 5.7517 5.5507 5.3631 6.0150 5.8339 6.0582 5.6046 4.6931 5.7304 4.6385
N-E 0.7456 0.2399 0.2483 0.4493 0.6369 -0.0150 0.1661 -0.0582 0.3954 1.3069 0.2696 1.3615
C72 C75 C76 C78 C80 C82 C83 C84 C88 H10 H19 H20
1s 1.9991 1.9990 1.9990 1.9990 1.9990 1.9990 1.9990 1.9993 1.9992 0.6324 0.9653 0.9271
2s 0.9154 0.9534 0.9922 0.9791 0.9888 0.9720 0.8718 0.9764 0.8751 0.0000 -0.0000 -0.0000
2px 0.7911 0.8239 1.0216 0.9487 1.0215 0.9361 0.6692 0.5818 1.0679 0.0000 0.0000 0.0000
2pz 1.0222 0.9092 1.0145 1.0118 1.0069 0.8147 0.6291 0.8544 0.6979 0.0000 0.0000 0.0000
2py 1.0382 0.7959 1.0274 0.9249 1.0105 0.9066 0.6549 0.7238 1.0545 0.0000 0.0000 0.0000
3s 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000
3px 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000
3pz -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h5+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h5- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 5.7659 5.4813 6.0547 5.8635 6.0267 5.6285 4.8241 5.1357 5.6945 0.6324 0.9653 0.9271
N-E 0.2341 0.5187 -0.0547 0.1365 -0.0267 0.3715 1.1759 0.8643 0.3055 0.3676 0.0347 0.0729
H23 H25 H27 H31 H33 H35 H39 H41 H43 H45 H48 H51
1s 0.9714 0.9469 1.0478 0.9865 0.8680 1.9657 2.0000 0.9675 0.9562 0.9587 0.9714 0.9963
2s -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h5+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h5- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 0.9714 0.9469 1.0478 0.9865 0.8680 1.9657 2.0000 0.9675 0.9562 0.9587 0.9714 0.9963
N-E 0.0286 0.0531 -0.0478 0.0135 0.1320 -0.9657 -1.0000 0.0325 0.0438 0.0413 0.0286 0.0037
H54 H55 H57 H60 H62 H64 H66 H69 H70 H73 H74 H77
1s 0.9865 0.9643 0.9877 0.9826 0.9802 0.9782 0.9937 0.9665 0.9860 0.9462 0.9829 0.9848
2s -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h5+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h5- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 0.9865 0.9643 0.9877 0.9826 0.9802 0.9782 0.9937 0.9665 0.9860 0.9462 0.9829 0.9848
N-E 0.0135 0.0357 0.0123 0.0174 0.0198 0.0218 0.0063 0.0335 0.0140 0.0538 0.0171 0.0152
H79 H81 H85 H86 H87 H89 H90 H91
1s 0.9966 0.9831 0.9579 0.9569 1.9996 0.9759 0.9787 0.9765
2s -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000
2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5g4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6g4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h5+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h4+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h4- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6h5- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 0.9966 0.9831 0.9579 0.9569 1.9996 0.9759 0.9787 0.9765
N-E 0.0034 0.0169 0.0421 0.0431 -0.9996 0.0241 0.0213 0.0235
Total electronic charge= 462.000000
Total charge= -0.000000
--
Sorry, Molden does not know how to handle
functions with angular momentum larger than g
--- Stop Module: guessorb at Thu Oct 22 16:12:21 2020 /rc=_RC_ALL_IS_WELL_ ---
*** files: Dy_standart.GssOrb Dy_standart.guessorb.h5 xmldump
saved to directory /leviathan/home/afpcomba06/dy_or
--- Module guessorb spent 41 seconds ---
.##################.
.# Happy landing! #.
.##################.
Timing: Wall=2232.58 User=35060.90 System=454.80My guessOrb file
#INDEX
* 1234567890
0 iiiiiiiiii
1 iiiiiiiiii
2 iiiiiiiiii
3 iiiiiiiiii
4 iiiiiiiiii
5 iiiiiiiiii
6 iiiiiiiiii
7 iiiiiiiiii
8 iiiiiiiiii
9 iiiiiiiiii
0 iiiiiiiiii
1 iiiiiiiiii
2 iiiiiiiiii
3 iiiiiiiiii
4 iiiiiiiiii
5 iiiiiiiiii
6 iiiiiiiiii
7 iiiiiiiiii
8 iiiiiiiiii
9 iiiiiiiiii
0 iiiiiiiiii
1 iiiiiiiiii
2 iiiiiiiiii
3 isssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 ssssssssss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 ssssssssss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 ssssssssss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 ssssssssss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 ssssssssss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 ssssssssss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 ssssssssss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 ssssThanks you very much in advance for your help.
Alina
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#4 2020-10-27 17:05:33
- amanuv
- Member
- Registered: 2019-05-07
- Posts: 12
Re: How to alter orbitals in RASSCF calculations?
Try this,
#INDEX
* 1234567890
0 iiiiiiiiii
1 iiiiiiiiii
2 iiiiiiiiii
3 iiiiiiiiii
4 iiiiiiiiii
5 iiiiiiiiii
6 iiiiiiiiii
7 iiiiiiiiii
8 iiiiiiiiii
9 iiiiiiiiii
0 iiiiiiiiii
1 iiiiiiiiii
2 iiiiiiiiii
3 iiiiiiiiii
4 iiiiiiiiii
5 iiiiiiiiii
6 iiiiiiiiii
7 iiiiiiiiii
8 iiiiiiiiii
9 iiiiiiiiii
0 iiiiiiiiii
1 22222i22ii
2 iiiiiiiiii
3 isssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 ssssssssss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 ssssssssss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 ssssssssss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 ssssssssss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 ssssssssss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 ssssssssss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 ssssssssss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 ssssAnd Input will be:
&RASSCF
spin
6
ALPHaOrBeta=1
nActEl
9 0 0
Inactive
224
ras1
0
ras2
7
ras3
0
ciroot
21 21 1
fileorb
File_name.RasOrbMake sure about HOMO and here is the manual:
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#5 2020-10-28 15:57:06
- User12
- Member
- Registered: 2020-10-22
- Posts: 9
Re: How to alter orbitals in RASSCF calculations?
I am very thankful for the detailed help.
It would be great if you can anser more questions for me.
1.What is the difference between Alter which I used bevor and youre method were I chance the INDEX?
2.If I understand this right it should lead to the same results or?
3.You used also the Keyword ALPHaOrBeta=1, which means you select alpha as starting orbitals. Why is this important?
4.When is it important to do the same calculation for Dy with the spin=4 and spin=2? (I use only spin 6, because of the litrature)
5.In an other example I getting instead of 2.0000 in the output file of the guessOrb 1.9....., can you explain me, why this so?
I know there are a lot of questions but I hope you can answer them for me.
Regards
Alina
Offline
#6 2020-11-05 15:03:37
- amanuv
- Member
- Registered: 2019-05-07
- Posts: 12
Re: How to alter orbitals in RASSCF calculations?
1.What is the difference between Alter which I used bevor and youre method were I chance the INDEX?
2.If I understand this right it should lead to the same results or?
Ans. It should lead you to the similar results,
3.You used also the Keyword ALPHaOrBeta=1, which means you select alpha as starting orbitals. Why is this important?
Ans. If you grid the orbitals, you will be able to determine which orbital are pure f-orbitals and should be selected for &RASSCF, In my experience Alpha orbitals for Lanthanides are good starting point.
4.When is it important to do the same calculation for Dy with the spin=4 and spin=2? (I use only spin 6, because of the litrature)
Ans. You should also include s=4 and spin=2,
5.In an other example I getting instead of 2.0000 in the output file of the guessOrb 1.9....., can you explain me, why this so?
Ans. I dont understand your question but you can reproduce guessOrb (its not that computationally expensive).
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#7 2020-12-08 18:56:09
- valera
- Administrator
- Registered: 2015-11-03
- Posts: 129
Re: How to alter orbitals in RASSCF calculations?
User12,amanuv,
Q 1-2.
all three options: 1) vi OrbFile and change the order of orbitals, 2) use Alter keyword, 3) edit #typeindex are absolutely identical. As soon RASSCF reads orbital file, it orders (sort) the orbitals by subsets: frozen-inactive-ras1-ras2-ras3-secondary-deleted.. These options are only for user convenience.
Q3.
there are several religions when it comes to running RASSCF after UHF.
- never do that, run RHF with charge, or use Guessorb
- use UHF orbitals
- use Alpha (or beta) from UHF orbitals
- use average (UnaOrb) orbitals
I personally would fall to #1, but I don't mind other solutions. May be except #2, since it brings some symmetry break from the beginning. #3 is also a bit unbalanced choice.
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#8 2020-12-08 19:13:07
- valera
- Administrator
- Registered: 2015-11-03
- Posts: 129
Re: How to alter orbitals in RASSCF calculations?
PS. (my personal opinion, without pretending for correctness)
the original input is questionable. 5 holes(electrons) all fixed by spin selection. There is a very little freedom in this 'CAS'. And a request for 21 roots??
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