The orbman Section of the Jaguar Input File
- Overview
- Examples
The orbman section allows you to reorder orbitals in the guess section of a restart file, or to form linear combinations of orbitals. The format of the orbman section is as follows:
&orbman hfiglcmo i, j, α k, l, β end &
where i, j, k, and l are integers indicating the ith, jth, kth, and lth orbitals before mixing (i.e., χi, χj, χk, and χl), and α and β are angles (in degrees) indicating the degree of mixing. The command hfiglcmo mixes the orbitals to form orbitals 
, 
, 
, and 
according to the following equations:
Note that an angle of 90° permutes the two orbitals, reversing the sign of one.
Each combination operation is performed independently, and the operations are performed in the order they are listed in the orbman section. Each rotation involving a previously altered orbital uses the new, transformed orbital generated by the earlier operations. After all manipulations have been specified, the word “end” should be included.
For UHF wave functions, the syntax is modified slightly, and the alpha and beta spin-orbitals are designated by hfiglcmoa and hfiglcmob:
&orbman hfiglcmoa i, j, α k, l, β end hfiglcmob p, q, γ r, s, δ end &
Single Point Energy Examples
Example: SCF calculation of the first excited state of anthracene with PBE0/6-311+G*. Excited state calculated via Delta SCF using the Projection-based Initial Maximum Overlap Method (PIMOM)
&gen
basis=6-311+g*
dftname=pbe0
iuhf=1
nops=1
idelta_scf=1
&
&zmat
C1 0.0000000000 -0.7107887748 3.6490564281
C2 0.0000000000 0.7107887748 3.6490564281
C3 0.0000000000 1.4023218469 2.4710502117
C4 0.0000000000 0.7188886479 1.2196975604
C5 0.0000000000 1.3991907712 -0.0001632890
C6 0.0000000000 0.7192950187 -1.2202193948
C7 0.0000000000 1.4026573789 -2.4709582344
C8 0.0000000000 0.7107583634 -3.6485960950
C9 0.0000000000 -0.7107583634 -3.6485960950
C10 0.0000000000 -1.4026573789 -2.4709582344
C11 0.0000000000 -0.7192950187 -1.2202193948
C12 0.0000000000 -1.3991907712 -0.0001632890
C13 0.0000000000 -0.7188886479 1.2196975604
C14 0.0000000000 -1.4023218469 2.4710502117
H15 0.0000000000 -1.2452041562 4.5953507116
H16 0.0000000000 1.2452041562 4.5953507116
H17 0.0000000000 2.4899811828 2.4687244101
H18 0.0000000000 2.4878032732 0.0004180455
H19 0.0000000000 2.4903008426 -2.4682283215
H20 0.0000000000 1.2453021195 -4.5946834654
H21 0.0000000000 -1.2453021195 -4.5946834654
H22 0.0000000000 -2.4903008426 -2.4682283215
H23 0.0000000000 -2.4878032732 0.0004180455
H24 0.0000000000 -2.4899811828 2.4687244101
&
&orbman
hfiglcmoa 47,48,90.0 end
&
&guess basgss=6-311+g* numd=5
Alpha Molecular Orbitals
1 Alpha Orbital Energy -10.241306 Occupation 1.000000 Symmetry A1
-0.000109175529237 0.000008596868287 0.000000000000000 -0.000050625978989
! ...
! The rest of the section has been truncated. Please download the input file to see the full version.
&
$SCHRODINGER/jaguar run -jobname=ene_deltascf_0001 ene-deltascf-0001.in
Example: SCF calculation of the first excited state of a retinal derivative with PBE0/6-311+G*. Excited state calculated via Delta SCF using the Projection-based Maximum Overlap Method (PMOM)
&gen
iuhf=1
basis=6-311+g*
molchg=1
dftname=pbe0
idelta_scf=2
&
&zmat
N1 -8.0437272804 0.0603936610 1.3198903746
C2 -7.1111280367 0.0204486151 0.3780203808
C3 -5.7475011870 0.0282277355 0.6238118293
C4 -4.7409852902 -0.0133735216 -0.3516192270
C5 -3.4018753641 0.0017857061 0.0820998127
C6 -2.2957400885 -0.0343297300 -0.7502972630
C7 -0.9747418941 -0.0186782940 -0.2801294049
C8 0.1822600727 -0.0527429930 -1.0478654882
C9 1.4337578723 -0.0312276524 -0.3618041756
C10 2.6573311064 -0.0530708895 -0.9749950756
C11 3.9293755755 -0.0122083731 -0.3091982341
C12 5.0919626181 0.0542907837 -1.0305419740
C13 6.4277978323 0.2018290718 -0.3582086613
C14 6.3610216291 0.5940667367 1.1109035160
C15 5.3127745331 -0.2524393572 1.8153229632
C16 3.9379399874 -0.0037325699 1.2053843939
C17 5.1895477716 0.0103324143 -2.5255199188
C18 0.1624185054 -0.1115109963 -2.5471898529
C19 -5.0483496384 -0.0729081145 -1.8217829095
C20 -9.4733479742 0.0535217340 1.0884595162
H21 -9.9342949213 -0.8176453070 1.5644906880
H22 -9.9309658539 0.9628395286 1.4906410413
H23 -9.6647258037 0.0093125014 0.0147153024
H24 -7.7378789531 0.0992883136 2.2850503130
H25 -7.5008153573 -0.0202435720 -0.6352029485
H26 -5.4288637337 0.0700739863 1.6646142432
H27 -4.6126461112 0.7883558325 -2.3392777557
H28 -6.1152946439 -0.0788172908 -2.0446673323
H29 -4.6179611305 -0.9764127107 -2.2666286801
H30 -3.2272936153 0.0450610790 1.1561194379
H31 -2.4638368636 -0.0773942022 -1.8233126755
H32 -0.8445374643 0.0239305706 0.8007623794
H33 -0.8448891631 -0.1309868294 -2.9630912934
H34 0.6843233611 -1.0067133783 -2.9031411016
H35 0.6785586849 0.7567049784 -2.9720365802
H36 1.3839125908 0.0120652930 0.7233737212
H37 2.6706930731 -0.0769329825 -2.0601783681
H38 7.0279353189 0.9221298674 -0.9321677750
H39 6.9599591539 -0.7577454585 -0.4686596808
H40 6.0971244872 1.6564426102 1.1989780750
H41 7.3460197970 0.4722043972 1.5738064332
H42 5.2843495691 -0.0354315582 2.8885519283
H43 5.5746147022 -1.3143262607 1.7134540418
H44 4.3146641140 -0.3976004577 -3.0338620796
H45 5.3742835291 1.0184743021 -2.9210997354
H46 6.0546603798 -0.5961756846 -2.8186038245
H47 3.5469774063 0.9627755730 1.5575374255
H48 3.2358142928 -0.7640305970 1.5704355749
&
&orbman
hfiglcmoa 74,75,90.0 end
&
&guess basgss=ps_6-311+g* numd=5
Alpha Molecular Orbitals
1 Alpha Orbital Energy -14.563145 Occupation 1.000000
0.557745810490614 0.465707537767130 -0.000037910732809 0.000009462568557
! ...
! The rest of the section has been truncated. Please download the input file to see the full version.
&
$SCHRODINGER/jaguar run -jobname=ene_deltascf_0002 ene-deltascf-0002.in
Geometry Optimization Examples
Example: Geometry optimization and vibrational frequency calculation for the first excited state of glyoxal with B3LYP/6-311++G**. Excited state calculated via Delta SCF using the Projection-based Initial Maximum Overlap Method (PIMOM)
&gen
dftname=b3lyp
basis=6-311g++**
igeopt=1
nops=1
iuhf=1
idelta_scf=1
ifreq=1
&
&zmat
O1 -1.3884555616 1.0308702645 0.0000000000
C2 -0.7636283759 0.0026595861 0.0000000000
C3 0.7636283759 -0.0026595861 0.0000000000
O4 1.3884555616 -1.0308702645 0.0000000000
H5 -1.2346957872 -0.9995792899 0.0000000000
H6 1.2346957872 0.9995792899 0.0000000000
&
&orbman
hfiglcmoa 15,16,90.0 end
&
&guess basgss=6-311g++** numd=5
Alpha Molecular Orbitals
1 Alpha Orbital Energy -19.175999 Occupation 1.000000 Symmetry Bu
0.389826010468299 0.332164982384275 0.000415775660208 -0.000695090070964
0.000000000000000 0.009633419035063 0.000452311566582 -0.000578711099288
0.000000000000000 -0.005850746004352 -0.000539732936479 0.000649708999024
0.000000000000000 0.001734492798978 -0.000258832639622 0.000274492238501
0.000000000000000 -0.000019019711492 0.000158015110885 -0.000138995399393
-0.000265821313825 0.000000000000000 0.000000000000000 -0.000018739548131
0.000071698859780 -0.000258920468837 0.000292888638206 0.000000000000000
0.000167054266879 0.001001184616059 -0.001089161193622 0.000000000000000
0.002200888177089 -0.000773114093254 0.001447362206181 0.000000000000000
-0.000024324484633 0.000774481657002 -0.000508590474375 0.000000000000000
0.000513237776759 -0.000670515560494 0.000157277783735 0.000650232012782
0.000000000000000 0.000000000000000 0.000018739548131 -0.000071698859780
-0.000258920468837 0.000292888638206 0.000000000000000 -0.000167054266879
0.001001184616059 -0.001089161193622 0.000000000000000 -0.002200888177089
-0.000773114093254 0.001447362206181 0.000000000000000 0.000024324484633
0.000774481657002 -0.000508590474375 0.000000000000000 -0.000513237776759
0.000670515560494 -0.000157277783735 -0.000650232012782 0.000000000000000
0.000000000000000 -0.389826010468299 -0.332164982384275 0.000415775660208
-0.000695090070964 0.000000000000000 -0.009633419035063 0.000452311566582
-0.000578711099288 0.000000000000000 0.005850746004352 -0.000539732936479
0.000649708999024 0.000000000000000 -0.001734492798978 -0.000258832639622
0.000274492238501 0.000000000000000 0.000019019711492 -0.000158015110885
0.000138995399393 0.000265821313825 0.000000000000000 0.000000000000000
-0.000072085320874 -0.000213502227796 0.000217544167622 0.000037719512361
0.000178420013297 -0.000287737171745 0.000000000000000 0.000072085320874
0.000213502227796 -0.000217544167622 -0.000037719512361 0.000178420013297
-0.000287737171745 0.000000000000000
2 Alpha Orbital Energy -19.175999 Occupation 1.000000 Symmetry Ag
0.389826308865040 0.332166428858253 0.000484687864264 -0.000713865888048
0.000000000000000 0.009716783945293 0.000186085459906 -0.000468177104116
0.000000000000000 -0.007565178361438 -0.000615859927974 0.000905008531636
0.000000000000000 0.002151964567026 0.000040045655484 -0.000001007326407
0.000000000000000 -0.000042150764652 0.000179357738999 -0.000137206974347
-0.000180552813150 0.000000000000000 0.000000000000000 -0.000025817978812
0.000114388856133 -0.000054894794248 0.000233610594906 0.000000000000000
0.000096167420112 -0.000026113764562 -0.000873080950766 0.000000000000000
0.001952172845976 -0.000881041604407 0.004357326500729 0.000000000000000
-0.002063758850082 0.000444595911564 -0.000491956112705 0.000000000000000
0.000069683618793 -0.000179222566134 0.000109538947341 0.000885359094245
0.000000000000000 0.000000000000000 -0.000025817978812 0.000114388856133
0.000054894794248 -0.000233610594906 0.000000000000000 0.000096167420112
0.000026113764562 0.000873080950766 0.000000000000000 0.001952172845976
0.000881041604407 -0.004357326500729 0.000000000000000 -0.002063758850082
-0.000444595911564 0.000491956112705 0.000000000000000 0.000069683618793
-0.000179222566134 0.000109538947341 0.000885359094245 0.000000000000000
0.000000000000000 0.389826308865040 0.332166428858253 -0.000484687864264
0.000713865888048 0.000000000000000 0.009716783945293 -0.000186085459906
0.000468177104116 0.000000000000000 -0.007565178361438 0.000615859927974
-0.000905008531636 0.000000000000000 0.002151964567026 -0.000040045655484
0.000001007326407 0.000000000000000 -0.000042150764652 0.000179357738999
-0.000137206974347 -0.000180552813150 0.000000000000000 0.000000000000000
-0.000243487347608 0.000301238219667 0.001332973931278 0.000478729329431
0.000112379511539 -0.000429969044343 0.000000000000000 -0.000243487347608
0.000301238219667 0.001332973931278 0.000478729329431 -0.000112379511539
0.000429969044343 0.000000000000000
3 Alpha Orbital Energy -10.300071 Occupation 1.000000 Symmetry Ag
-0.000068876825618 -0.000026738526132 0.000230556994950 -0.000337853871056
0.000000000000000 0.000143180470569 -0.000806672073299 0.001112358905347
0.000000000000000 -0.003064318148646 -0.000737683889529 0.001553690618846
0.000000000000000 0.006751259931268 0.002106412063622 -0.003750182909632
0.000000000000000 0.000032283766354 -0.000475474313509 0.000443190547154
0.000647844917826 0.000000000000000 0.000000000000000 0.398028492048462
0.327628353956390 0.000349026828309 0.000320350847843 0.000000000000000
0.013537022898851 -0.002100470961068 0.000337570963354 0.000000000000000
-0.008257999050480 0.000560337184459 -0.001009349143884 0.000000000000000
-0.006396092120742 0.001006119549775 0.004532541145765 0.000000000000000
-0.000595600792382 0.001660613706215 -0.001065012913833 -0.000511395630190
0.000000000000000 0.000000000000000 0.398028492048462 0.327628353956390
-0.000349026828309 -0.000320350847843 0.000000000000000 0.013537022898851
0.002100470961068 -0.000337570963354 0.000000000000000 -0.008257999050480
-0.000560337184459 0.001009349143884 0.000000000000000 -0.006396092120742
-0.001006119549775 -0.004532541145765 0.000000000000000 -0.000595600792382
0.001660613706215 -0.001065012913833 -0.000511395630190 0.000000000000000
0.000000000000000 -0.000068876825618 -0.000026738526132 -0.000230556994950
0.000337853871056 0.000000000000000 0.000143180470569 0.000806672073299
-0.001112358905347 0.000000000000000 -0.003064318148646 0.000737683889529
-0.001553690618846 0.000000000000000 0.006751259931268 -0.002106412063622
0.003750182909632 0.000000000000000 0.000032283766354 -0.000475474313509
0.000443190547154 0.000647844917826 0.000000000000000 0.000000000000000
0.000109088212531 -0.002889535778215 0.003060992434643 0.003426413159886
-0.000855489408814 -0.001446332181310 0.000000000000000 0.000109088212531
-0.002889535778215 0.003060992434643 0.003426413159886 0.000855489408814
0.001446332181310 0.000000000000000
4 Alpha Orbital Energy -10.299842 Occupation 1.000000 Symmetry Bu
0.000073338057628 0.000063567017134 -0.000196019373195 0.000295112675092
0.000000000000000 -0.000359704797835 0.000554228552174 -0.000822026540765
0.000000000000000 0.002819947807967 0.000561245812046 -0.001436240943668
0.000000000000000 -0.003382621097666 -0.000697398422347 0.001471384617669
0.000000000000000 -0.000005116817562 0.000418638573458 -0.000413521755896
-0.000459415127139 0.000000000000000 0.000000000000000 -0.398040964745217
-0.327691409608201 0.000368178553124 -0.000301519399999 0.000000000000000
-0.012555741290646 0.000259279304321 -0.000319071427822 0.000000000000000
0.006528457038103 0.001183391227173 0.000175591549524 0.000000000000000
0.000102389589896 -0.001010281370395 -0.000210335853005 0.000000000000000
-0.000648309197876 -0.000838338911103 0.001486648108979 0.000226296117532
0.000000000000000 0.000000000000000 0.398040964745217 0.327691409608201
0.000368178553124 -0.000301519399999 0.000000000000000 0.012555741290646
0.000259279304321 -0.000319071427822 0.000000000000000 -0.006528457038103
0.001183391227173 0.000175591549524 0.000000000000000 -0.000102389589896
-0.001010281370395 -0.000210335853005 0.000000000000000 0.000648309197876
0.000838338911103 -0.001486648108979 -0.000226296117532 0.000000000000000
0.000000000000000 -0.000073338057628 -0.000063567017134 -0.000196019373195
0.000295112675092 0.000000000000000 0.000359704797835 0.000554228552174
-0.000822026540765 0.000000000000000 -0.002819947807967 0.000561245812046
-0.001436240943668 0.000000000000000 0.003382621097666 -0.000697398422347
0.001471384617669 0.000000000000000 0.000005116817562 -0.000418638573458
0.000413521755896 0.000459415127139 0.000000000000000 0.000000000000000
-0.000187387507248 0.002226980132563 -0.001908025495775 -0.000222253386017
0.000581998786478 0.001292216520544 0.000000000000000 0.000187387507248
-0.002226980132563 0.001908025495775 0.000222253386017 0.000581998786478
0.001292216520544 0.000000000000000
5 Alpha Orbital Energy -1.109379 Occupation 1.000000 Symmetry Ag
0.074187238256856 0.118587726447117 -0.029737389356815 0.046400645272780
0.000000000000000 -0.341369165478241 -0.043519941349215 0.067098105693466
0.000000000000000 -0.230516660850353 -0.015623067223502 0.023072247122634
0.000000000000000 0.027173903218655 0.003314349210548 -0.004269452363162
0.000000000000000 0.001675070306053 -0.006083317961752 0.004408247655699
0.009922804110754 0.000000000000000 0.000000000000000 0.050848626819858
0.077218868009497 0.024033821206679 -0.052233052643209 0.000000000000000
-0.203321067692558 0.023712950857315 -0.065968970569755 0.000000000000000
-0.054456830525917 -0.001991123789100 0.007059479204532 0.000000000000000
-0.017881204784153 0.003832433057916 -0.004925612003615 0.000000000000000
-0.000442493503395 -0.010329640025149 0.010772133528544 0.017810228003752
0.000000000000000 0.000000000000000 0.050848626819858 0.077218868009497
-0.024033821206679 0.052233052643209 0.000000000000000 -0.203321067692558
-0.023712950857315 0.065968970569755 0.000000000000000 -0.054456830525917
0.001991123789100 -0.007059479204532 0.000000000000000 -0.017881204784153
-0.003832433057916 0.004925612003615 0.000000000000000 -0.000442493503395
-0.010329640025149 0.010772133528544 0.017810228003752 0.000000000000000
0.000000000000000 0.074187238256856 0.118587726447117 0.029737389356815
-0.046400645272780 0.000000000000000 -0.341369165478241 0.043519941349215
-0.067098105693466 0.000000000000000 -0.230516660850353 0.015623067223502
-0.023072247122634 0.000000000000000 0.027173903218655 -0.003314349210548
0.004269452363162 0.000000000000000 0.001675070306053 -0.006083317961752
0.004408247655699 0.009922804110754 0.000000000000000 0.000000000000000
-0.013829705571063 -0.013050590510533 0.006692038728624 0.003485086144703
-0.000178779594043 -0.004843728621301 0.000000000000000 -0.013829705571063
-0.013050590510533 0.006692038728624 0.003485086144703 0.000178779594043
0.004843728621301 0.000000000000000
6 Alpha Orbital Energy -1.096183 Occupation 1.000000 Symmetry Bu
0.077661537115484 0.124237210973122 -0.029471890936176 0.047901837171149
0.000000000000000 -0.358751115349419 -0.042182907072862 0.069471729513659
0.000000000000000 -0.236898352420583 -0.014604183345362 0.022561062360521
0.000000000000000 0.021872507249400 0.000239570531391 -0.000675822158579
0.000000000000000 0.002413495826846 -0.006899994861411 0.004486499034565
0.009732024347003 0.000000000000000 0.000000000000000 0.040997490961037
0.061878526731672 0.041144653184949 -0.060541077783444 0.000000000000000
-0.162123341832468 0.055090631880274 -0.077300710418432 0.000000000000000
-0.043438690894807 -0.001090320903653 -0.004502998562234 0.000000000000000
0.001165872797892 0.008078179495119 -0.005231988055396 0.000000000000000
0.006035407418442 -0.015152704160228 0.009117296741786 0.013911804847432
0.000000000000000 0.000000000000000 -0.040997490961037 -0.061878526731672
0.041144653184949 -0.060541077783444 0.000000000000000 0.162123341832468
0.055090631880274 -0.077300710418432 0.000000000000000 0.043438690894807
-0.001090320903653 -0.004502998562234 0.000000000000000 -0.001165872797892
0.008078179495119 -0.005231988055396 0.000000000000000 -0.006035407418442
0.015152704160228 -0.009117296741786 -0.013911804847432 0.000000000000000
0.000000000000000 -0.077661537115484 -0.124237210973122 -0.029471890936176
0.047901837171149 0.000000000000000 0.358751115349419 -0.042182907072862
0.069471729513659 0.000000000000000 0.236898352420583 -0.014604183345362
0.022561062360521 0.000000000000000 -0.021872507249400 0.000239570531391
-0.000675822158579 0.000000000000000 -0.002413495826846 0.006899994861411
-0.004486499034565 -0.009732024347003 0.000000000000000 0.000000000000000
-0.008230191364910 -0.006940187065581 0.000328904652006 0.000502320999576
0.001927134962975 -0.002531607122225 0.000000000000000 0.008230191364910
0.006940187065581 -0.000328904652006 -0.000502320999576 0.001927134962975
-0.002531607122225 0.000000000000000
7 Alpha Orbital Energy -0.722584 Occupation 1.000000 Symmetry Ag
-0.040336603524733 -0.065266627928282 -0.026272335337836 0.009785766750554
0.000000000000000 0.195127880983990 -0.037907870112869 0.013644319519347
0.000000000000000 0.192993738172420 -0.018545040757686 0.004731880853126
0.000000000000000 0.037345999809818 0.014419474873907 -0.015245138303899
0.000000000000000 -0.003354554381954 0.001776997255644 0.001577557126310
0.002005604243471 0.000000000000000 0.000000000000000 0.067760550136974
0.106507557232165 -0.085800366716089 0.049184711245568 0.000000000000000
-0.297946530638595 -0.128027215711168 0.059896658770350 0.000000000000000
-0.219656420133512 -0.034517384345774 0.002466180668142 0.000000000000000
-0.010854833400290 -0.001087107592637 0.023145445284865 0.000000000000000
-0.013012608613118 0.007139451986320 0.005873156626798 -0.012405455313115
0.000000000000000 0.000000000000000 0.067760550136974 0.106507557232165
0.085800366716089 -0.049184711245568 0.000000000000000 -0.297946530638595
0.128027215711168 -0.059896658770350 0.000000000000000 -0.219656420133512
0.034517384345774 -0.002466180668142 0.000000000000000 -0.010854833400290
0.001087107592637 -0.023145445284865 0.000000000000000 -0.013012608613118
0.007139451986320 0.005873156626798 -0.012405455313115 0.000000000000000
0.000000000000000 -0.040336603524733 -0.065266627928282 0.026272335337836
-0.009785766750554 0.000000000000000 0.195127880983990 0.037907870112869
-0.013644319519347 0.000000000000000 0.192993738172420 0.018545040757686
-0.004731880853126 0.000000000000000 0.037345999809818 -0.014419474873907
0.015245138303899 0.000000000000000 -0.003354554381954 0.001776997255644
0.001577557126310 0.002005604243471 0.000000000000000 0.000000000000000
-0.058127553323089 -0.074432871326835 -0.000060567218215 0.005774234764786
-0.009143540927024 -0.008673137526219 0.000000000000000 -0.058127553323089
-0.074432871326835 -0.000060567218215 0.005774234764786 0.009143540927024
0.008673137526219 0.000000000000000
8 Alpha Orbital Energy -0.615058 Occupation 1.000000 Symmetry Bu
0.022211726110187 0.036111333344919 -0.020884987522896 -0.059887469486191
0.000000000000000 -0.109099044644476 -0.032156755884701 -0.084248332596587
0.000000000000000 -0.120156368082526 -0.026201479131226 -0.052160557143184
0.000000000000000 -0.009404646570858 0.006567873331369 0.005101478930632
0.000000000000000 -0.006377996825022 0.007924662214150 -0.001546665389128
0.001319878167496 0.000000000000000 0.000000000000000 -0.052946487117564
-0.083501895632029 -0.054513312385773 -0.089844794399504 0.000000000000000
0.238127112991060 -0.080838558643292 -0.120992170166881 0.000000000000000
0.191063371713555 -0.026898122206052 -0.067602087999891 0.000000000000000
0.007348824925759 -0.007653528016481 -0.011920597572749 0.000000000000000
0.000229263479368 0.001954887381115 -0.002184150860483 -0.004952382365583
0.000000000000000 0.000000000000000 0.052946487117564 0.083501895632029
-0.054513312385773 -0.089844794399504 0.000000000000000 -0.238127112991060
-0.080838558643292 -0.120992170166881 0.000000000000000 -0.191063371713555
-0.026898122206052 -0.067602087999891 0.000000000000000 -0.007348824925759
-0.007653528016481 -0.011920597572749 0.000000000000000 -0.000229263479368
-0.001954887381115 0.002184150860483 0.004952382365583 0.000000000000000
0.000000000000000 -0.022211726110187 -0.036111333344919 -0.020884987522896
-0.059887469486191 0.000000000000000 0.109099044644476 -0.032156755884701
-0.084248332596587 0.000000000000000 0.120156368082526 -0.026201479131226
-0.052160557143184 0.000000000000000 0.009404646570858 0.006567873331369
0.005101478930632 0.000000000000000 0.006377996825022 -0.007924662214150
0.001546665389128 -0.001319878167496 0.000000000000000 0.000000000000000
0.114251671188765 0.146243729577093 0.006295365853679 -0.006684101063307
0.008733507397555 0.016424313754427 0.000000000000000 -0.114251671188765
-0.146243729577093 -0.006295365853679 0.006684101063307 0.008733507397555
0.016424313754427 0.000000000000000
9 Alpha Orbital Energy -0.517410 Occupation 1.000000 Symmetry Ag
-0.014763831927382 -0.023962617877372 0.058338486704512 0.102726453976978
0.000000000000000 0.071853652453923 0.088186659419378 0.147076407720739
0.000000000000000 0.106407212622882 0.070267179715348 0.093454077499550
0.000000000000000 0.037397681836365 -0.008873825305615 -0.007984354940588
0.000000000000000 0.011184852046332 -0.013892760466555 0.002707908420223
-0.003211427975368 0.000000000000000 0.000000000000000 0.010306146228125
0.016081862784520 0.144752873720134 0.051405964852755 0.000000000000000
-0.046025227535019 0.213962170109742 0.070842030224811 0.000000000000000
-0.069827599559162 0.114529509357195 0.041544393692857 0.000000000000000
-0.048319651641857 0.026671344648810 0.025142945354899 0.000000000000000
-0.000716828192759 0.000208541777360 0.000508286415399 0.004393722485150
0.000000000000000 0.000000000000000 0.010306146228125 0.016081862784520
-0.144752873720134 -0.051405964852755 0.000000000000000 -0.046025227535019
-0.213962170109742 -0.070842030224811 0.000000000000000 -0.069827599559162
-0.114529509357195 -0.041544393692857 0.000000000000000 -0.048319651641857
-0.026671344648810 -0.025142945354899 0.000000000000000 -0.000716828192759
0.000208541777360 0.000508286415399 0.004393722485150 0.000000000000000
0.000000000000000 -0.014763831927382 -0.023962617877372 -0.058338486704512
-0.102726453976978 0.000000000000000 0.071853652453923 -0.088186659419378
-0.147076407720739 0.000000000000000 0.106407212622882 -0.070267179715348
-0.093454077499550 0.000000000000000 0.037397681836365 0.008873825305615
0.007984354940588 0.000000000000000 0.011184852046332 -0.013892760466555
0.002707908420223 -0.003211427975368 0.000000000000000 0.000000000000000
-0.086454478331789 -0.116680687427849 -0.012949654490943 0.030265593256998
-0.000469487339874 -0.012252835052882 0.000000000000000 -0.086454478331789
-0.116680687427849 -0.012949654490943 0.030265593256998 0.000469487339874
0.012252835052882 0.000000000000000
10 Alpha Orbital Energy -0.507655 Occupation 1.000000 Symmetry Bu
0.037785054844940 0.061300010777447 0.119031411712785 -0.121638986185584
0.000000000000000 -0.184191356270606 0.168233672217513 -0.169731443729674
0.000000000000000 -0.268319738512097 0.104633544027409 -0.093879115800410
0.000000000000000 -0.077991547276581 -0.001292637574962 -0.001058779380983
0.000000000000000 0.002808771476646 0.005587747844232 -0.008396519320878
-0.012877193680529 0.000000000000000 0.000000000000000 -0.023339330690184
-0.036770406663329 -0.018053872259567 0.105863130185654 0.000000000000000
0.117744722868866 -0.028771050612568 0.154984197923279 0.000000000000000
0.097580729802293 -0.001150582238870 0.080447746496549 0.000000000000000
-0.005059863729639 -0.000207157520348 0.001410183116343 0.000000000000000
-0.009067364165435 0.012964745031716 -0.003897380866281 -0.001775758396554
0.000000000000000 0.000000000000000 0.023339330690184 0.036770406663329
-0.018053872259567 0.105863130185654 0.000000000000000 -0.117744722868866
-0.028771050612568 0.154984197923279 0.000000000000000 -0.097580729802293
-0.001150582238870 0.080447746496549 0.000000000000000 0.005059863729639
-0.000207157520348 0.001410183116343 0.000000000000000 0.009067364165435
-0.012964745031716 0.003897380866281 0.001775758396554 0.000000000000000
0.000000000000000 -0.037785054844940 -0.061300010777447 0.119031411712785
-0.121638986185584 0.000000000000000 0.184191356270606 0.168233672217513
-0.169731443729674 0.000000000000000 0.268319738512097 0.104633544027409
-0.093879115800410 0.000000000000000 0.077991547276581 -0.001292637574962
-0.001058779380983 0.000000000000000 -0.002808771476646 -0.005587747844232
0.008396519320878 0.012877193680529 0.000000000000000 0.000000000000000
-0.035672460829569 -0.048082764598272 -0.003931797417869 -0.002537122828872
-0.004871981915223 -0.003516773577108 0.000000000000000 0.035672460829569
0.048082764598272 0.003931797417869 0.002537122828872 -0.004871981915223
-0.003516773577108 0.000000000000000
11 Alpha Orbital Energy -0.474936 Occupation 1.000000 Symmetry Ag
-0.026070176980713 -0.042263368070148 -0.108152702262311 0.134333754116231
0.000000000000000 0.125522759286275 -0.153224053036939 0.186648369146578
0.000000000000000 0.208810615105402 -0.095419931159718 0.111733564571224
0.000000000000000 0.070201807535736 0.001386084315798 0.004521150869142
0.000000000000000 -0.001571470180148 -0.006076327481150 0.007647797661297
0.013038404947785 0.000000000000000 0.000000000000000 0.007294116627884
0.011370208495942 0.028897239721528 -0.122637757388507 0.000000000000000
-0.047329589225992 0.042354139812805 -0.176220391876343 0.000000000000000
-0.013678875348310 0.011778444452455 -0.091607248503422 0.000000000000000
-0.016066699985860 -0.005555263338605 0.014459060216667 0.000000000000000
0.004635033120664 -0.008780057678878 0.004145024558214 0.022380338380155
0.000000000000000 0.000000000000000 0.007294116627884 0.011370208495942
-0.028897239721528 0.122637757388507 0.000000000000000 -0.047329589225992
-0.042354139812805 0.176220391876343 0.000000000000000 -0.013678875348310
-0.011778444452455 0.091607248503422 0.000000000000000 -0.016066699985860
0.005555263338605 -0.014459060216667 0.000000000000000 0.004635033120664
-0.008780057678878 0.004145024558214 0.022380338380155 0.000000000000000
0.000000000000000 -0.026070176980713 -0.042263368070148 0.108152702262311
-0.134333754116231 0.000000000000000 0.125522759286275 0.153224053036939
-0.186648369146578 0.000000000000000 0.208810615105402 0.095419931159718
-0.111733564571224 0.000000000000000 0.070201807535736 -0.001386084315798
-0.004521150869142 0.000000000000000 -0.001571470180148 -0.006076327481150
0.007647797661297 0.013038404947785 0.000000000000000 0.000000000000000
0.068628969995824 0.094791364847641 0.033749049716240 0.014395507153874
0.006500351236443 0.004563896323488 0.000000000000000 0.068628969995824
0.094791364847641 0.033749049716240 0.014395507153874 -0.006500351236443
-0.004563896323488 0.000000000000000
12 Alpha Orbital Energy -0.466018 Occupation 1.000000 Symmetry Au
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.148537289717943 0.000000000000000 0.000000000000000 0.000000000000000
0.219633078227610 0.000000000000000 0.000000000000000 0.000000000000000
0.171063115400330 0.000000000000000 0.000000000000000 0.000000000000000
0.001766822566244 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.009488996921975 -0.014638897230797 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.129194910239499
0.000000000000000 0.000000000000000 0.000000000000000 0.204947072810730
0.000000000000000 0.000000000000000 0.000000000000000 0.129469098104601
0.000000000000000 0.000000000000000 0.000000000000000 0.009482844016124
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
-0.001311066188854 0.022897243040157 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.129194910239499 0.000000000000000
0.000000000000000 0.000000000000000 0.204947072810730 0.000000000000000
0.000000000000000 0.000000000000000 0.129469098104601 0.000000000000000
0.000000000000000 0.000000000000000 0.009482844016124 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.001311066188854
-0.022897243040157 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.148537289717943 0.000000000000000 0.000000000000000
0.000000000000000 0.219633078227610 0.000000000000000 0.000000000000000
0.000000000000000 0.171063115400330 0.000000000000000 0.000000000000000
0.000000000000000 0.001766822566244 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -0.009488996921975 0.014638897230797
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.008211928459729 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.008211928459729
13 Alpha Orbital Energy -0.414944 Occupation 1.000000 Symmetry Bg
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.182489648105337 0.000000000000000 0.000000000000000 0.000000000000000
0.268829047380883 0.000000000000000 0.000000000000000 0.000000000000000
0.220400961381679 0.000000000000000 0.000000000000000 0.000000000000000
0.026402388597842 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.009198212320599 -0.014894292616920 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.102046901901786
0.000000000000000 0.000000000000000 0.000000000000000 0.158950481511984
0.000000000000000 0.000000000000000 0.000000000000000 0.113924049426625
0.000000000000000 0.000000000000000 0.000000000000000 0.005120874667224
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
-0.023074953359684 0.029636056516739 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -0.102046901901786 0.000000000000000
0.000000000000000 0.000000000000000 -0.158950481511984 0.000000000000000
0.000000000000000 0.000000000000000 -0.113924049426625 0.000000000000000
0.000000000000000 0.000000000000000 -0.005120874667224 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 -0.023074953359684
0.029636056516739 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 -0.182489648105337 0.000000000000000 0.000000000000000
0.000000000000000 -0.268829047380883 0.000000000000000 0.000000000000000
0.000000000000000 -0.220400961381679 0.000000000000000 0.000000000000000
0.000000000000000 -0.026402388597842 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.009198212320599 -0.014894292616920
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.005880106457395 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 -0.005880106457395
14 Alpha Orbital Energy -0.346271 Occupation 1.000000 Symmetry Bu
0.000173822352014 0.000412070030422 0.156356952160864 0.132205977362697
0.000000000000000 -0.002431568764978 0.226511824327426 0.192393976715601
0.000000000000000 -0.000708841637977 0.202502407612294 0.165029779519730
0.000000000000000 0.010834742944724 0.028528150887848 0.019659671096630
0.000000000000000 0.009465267976849 -0.011137047378116 0.001671779401267
-0.002859730150164 0.000000000000000 0.000000000000000 -0.020127446820107
-0.032341486770990 0.041275078599147 -0.036335938294782 0.000000000000000
0.091408515721707 0.050200636958122 -0.055466683676880 0.000000000000000
0.189970803399765 0.089742591038298 -0.011667322012706 0.000000000000000
-0.002523471844793 0.027456037796709 0.023167838003563 0.000000000000000
-0.039417879083227 0.036801854187331 0.002616024895896 0.022042440036486
0.000000000000000 0.000000000000000 0.020127446820107 0.032341486770990
0.041275078599147 -0.036335938294782 0.000000000000000 -0.091408515721707
0.050200636958122 -0.055466683676880 0.000000000000000 -0.189970803399765
0.089742591038298 -0.011667322012706 0.000000000000000 0.002523471844793
0.027456037796709 0.023167838003563 0.000000000000000 0.039417879083227
-0.036801854187331 -0.002616024895896 -0.022042440036486 0.000000000000000
0.000000000000000 -0.000173822352014 -0.000412070030422 0.156356952160864
0.132205977362697 0.000000000000000 0.002431568764978 0.226511824327426
0.192393976715601 0.000000000000000 0.000708841637977 0.202502407612294
0.165029779519730 0.000000000000000 -0.010834742944724 0.028528150887848
0.019659671096630 0.000000000000000 -0.009465267976849 0.011137047378116
-0.001671779401267 0.002859730150164 0.000000000000000 0.000000000000000
0.061508065566455 0.096454851725245 0.088175871550691 0.039951092248322
-0.001763255080602 0.000372163802286 0.000000000000000 -0.061508065566455
-0.096454851725245 -0.088175871550691 -0.039951092248322 -0.001763255080602
0.000372163802286 0.000000000000000
15 Alpha Orbital Energy -0.284560 Occupation 1.000000 Symmetry Ag
0.000245010313508 0.000489492911477 0.170522685900271 0.078929882792237
0.000000000000000 -0.004954812502974 0.245497702699306 0.114105403143619
0.000000000000000 0.041100387973062 0.250178378431450 0.098282184930519
0.000000000000000 0.074811412716827 0.061171579097654 0.012017724953843
0.000000000000000 0.003949020837046 -0.002450646353523 -0.001498374483523
-0.003234735296575 0.000000000000000 0.000000000000000 0.013910243577027
0.022541187425309 -0.091334100212100 -0.019727421212206 0.000000000000000
-0.073300911036899 -0.137268944325174 -0.032876598276570 0.000000000000000
-0.170627658187032 -0.057987393004721 -0.088901028367729 0.000000000000000
-0.102800486416660 0.033262430399989 0.010121185036911 0.000000000000000
-0.037023385186807 0.040646288592965 -0.003622903406158 0.023118692540626
0.000000000000000 0.000000000000000 0.013910243577027 0.022541187425309
0.091334100212100 0.019727421212206 0.000000000000000 -0.073300911036899
0.137268944325174 0.032876598276570 0.000000000000000 -0.170627658187032
0.057987393004721 0.088901028367729 0.000000000000000 -0.102800486416660
-0.033262430399989 -0.010121185036911 0.000000000000000 -0.037023385186807
0.040646288592965 -0.003622903406158 0.023118692540626 0.000000000000000
0.000000000000000 0.000245010313508 0.000489492911477 -0.170522685900271
-0.078929882792237 0.000000000000000 -0.004954812502974 -0.245497702699306
-0.114105403143619 0.000000000000000 0.041100387973062 -0.250178378431450
-0.098282184930519 0.000000000000000 0.074811412716827 -0.061171579097654
-0.012017724953843 0.000000000000000 0.003949020837046 -0.002450646353523
-0.001498374483523 -0.003234735296575 0.000000000000000 0.000000000000000
0.078555638287711 0.136242784828094 0.128286619469212 0.065214684740834
-0.002759826706928 -0.000479160426451 0.000000000000000 0.078555638287711
0.136242784828094 0.128286619469212 0.065214684740834 0.002759826706928
0.000479160426451 0.000000000000000
16 Alpha Orbital Energy -0.129899 Occupation 0.000000 Symmetry Au
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
-0.164984089284952 0.000000000000000 0.000000000000000 0.000000000000000
-0.239508673820702 0.000000000000000 0.000000000000000 0.000000000000000
-0.274597585715843 0.000000000000000 0.000000000000000 0.000000000000000
-0.134712876678750 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.001555769454685 -0.001046744105204 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.138601411619512
0.000000000000000 0.000000000000000 0.000000000000000 0.219037945237219
0.000000000000000 0.000000000000000 0.000000000000000 0.296737467812957
0.000000000000000 0.000000000000000 0.000000000000000 0.072649197160245
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.034062882147568 -0.022188558716821 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.138601411619512 0.000000000000000
0.000000000000000 0.000000000000000 0.219037945237219 0.000000000000000
0.000000000000000 0.000000000000000 0.296737467812957 0.000000000000000
0.000000000000000 0.000000000000000 0.072649197160245 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 -0.034062882147568
0.022188558716821 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 -0.164984089284952 0.000000000000000 0.000000000000000
0.000000000000000 -0.239508673820702 0.000000000000000 0.000000000000000
0.000000000000000 -0.274597585715843 0.000000000000000 0.000000000000000
0.000000000000000 -0.134712876678750 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -0.001555769454685 0.001046744105204
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.014029250920370 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.014029250920370
17 Alpha Orbital Energy -0.009518 Occupation 0.000000 Symmetry Bg
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
-0.112232717971528 0.000000000000000 0.000000000000000 0.000000000000000
-0.164734108052795 0.000000000000000 0.000000000000000 0.000000000000000
-0.207344081581904 0.000000000000000 0.000000000000000 0.000000000000000
-0.352609766698196 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.002294390284867 -0.009664697179848 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.181971015922530
0.000000000000000 0.000000000000000 0.000000000000000 0.270652709446221
0.000000000000000 0.000000000000000 0.000000000000000 0.561176751320349
0.000000000000000 0.000000000000000 0.000000000000000 0.657203042828668
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
-0.013206222580098 -0.026996795876823 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -0.181971015922530 0.000000000000000
0.000000000000000 0.000000000000000 -0.270652709446221 0.000000000000000
0.000000000000000 0.000000000000000 -0.561176751320349 0.000000000000000
0.000000000000000 0.000000000000000 -0.657203042828668 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 -0.013206222580098
-0.026996795876823 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.112232717971528 0.000000000000000 0.000000000000000
0.000000000000000 0.164734108052795 0.000000000000000 0.000000000000000
0.000000000000000 0.207344081581904 0.000000000000000 0.000000000000000
0.000000000000000 0.352609766698196 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.002294390284867 -0.009664697179848
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.026364181954423 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 -0.026364181954423
18 Alpha Orbital Energy 0.001869 Occupation 0.000000 Symmetry Ag
0.009540550012578 0.015867289379307 -0.005757566623192 -0.023025050161166
0.000000000000000 -0.054089590461710 -0.007228913486167 -0.038261820641486
0.000000000000000 -0.110747984351792 -0.035532546146196 0.013042859174036
0.000000000000000 -0.353925193431222 -0.014228464872188 -0.184343850757378
0.000000000000000 0.001250166034226 -0.002658237116920 0.001408071082694
0.000624752533553 0.000000000000000 0.000000000000000 0.012381139165836
0.020716254102147 0.019980093186310 0.042611387759834 0.000000000000000
-0.077087274135940 0.020749978407254 0.070302494812965 0.000000000000000
-0.112901047087056 0.027062265110067 0.176904636646424 0.000000000000000
-1.224153585202252 0.214173424595628 1.154798329172001 0.000000000000000
-0.001401929083175 -0.006341516200904 0.007743445284079 -0.004887177694682
0.000000000000000 0.000000000000000 0.012381139165836 0.020716254102147
-0.019980093186310 -0.042611387759834 0.000000000000000 -0.077087274135940
-0.020749978407254 -0.070302494812965 0.000000000000000 -0.112901047087056
-0.027062265110067 -0.176904636646424 0.000000000000000 -1.224153585202252
-0.214173424595628 -1.154798329172001 0.000000000000000 -0.001401929083175
-0.006341516200904 0.007743445284079 -0.004887177694682 0.000000000000000
0.000000000000000 0.009540550012578 0.015867289379307 0.005757566623192
0.023025050161166 0.000000000000000 -0.054089590461710 0.007228913486167
0.038261820641486 0.000000000000000 -0.110747984351792 0.035532546146196
-0.013042859174036 0.000000000000000 -0.353925193431222 0.014228464872188
0.184343850757378 0.000000000000000 0.001250166034226 -0.002658237116920
0.001408071082694 0.000624752533553 0.000000000000000 0.000000000000000
-0.021892730150924 -0.029459103536597 0.166570860337757 1.986819091008873
-0.004725796921352 -0.011421560885482 0.000000000000000 -0.021892730150924
-0.029459103536597 0.166570860337757 1.986819091008873 0.004725796921352
0.011421560885482 0.000000000000000
19 Alpha Orbital Energy 0.005200 Occupation 0.000000 Symmetry Bu
-0.001334482728148 -0.002343437389201 0.008323135751404 0.000872110488579
0.000000000000000 0.009330472839695 0.011410117595590 -0.002002170266301
0.000000000000000 -0.001619621006264 0.011514577991210 0.011805404733860
0.000000000000000 -0.052024886506255 -0.087411204007659 -0.096910672621175
0.000000000000000 0.002963368863704 -0.002527428515124 -0.000435940348580
-0.001346175539071 0.000000000000000 0.000000000000000 0.021624496433075
0.035485720751711 0.010491644805074 0.051963307306284 0.000000000000000
-0.111972340005466 0.016967263402804 0.082234063285634 0.000000000000000
-0.340699450056630 0.006130958545270 0.155004678704500 0.000000000000000
-0.468556424843799 0.783567411692218 0.663496050802177 0.000000000000000
0.001638498490204 0.003325594481386 -0.004964092971590 0.011778101481814
0.000000000000000 0.000000000000000 -0.021624496433075 -0.035485720751711
0.010491644805074 0.051963307306284 0.000000000000000 0.111972340005466
0.016967263402804 0.082234063285634 0.000000000000000 0.340699450056630
0.006130958545270 0.155004678704500 0.000000000000000 0.468556424843799
0.783567411692218 0.663496050802177 0.000000000000000 -0.001638498490204
-0.003325594481386 0.004964092971590 -0.011778101481814 0.000000000000000
0.000000000000000 0.001334482728148 0.002343437389201 0.008323135751404
0.000872110488579 0.000000000000000 -0.009330472839695 0.011410117595590
-0.002002170266301 0.000000000000000 0.001619621006264 0.011514577991210
0.011805404733860 0.000000000000000 0.052024886506255 -0.087411204007659
-0.096910672621175 0.000000000000000 -0.002963368863704 0.002527428515124
0.000435940348580 0.001346175539071 0.000000000000000 0.000000000000000
0.013825445264577 0.057636539608772 0.429526140430702 2.616236882668889
-0.010436945799897 -0.015096233510546 0.000000000000000 -0.013825445264577
-0.057636539608772 -0.429526140430702 -2.616236882668889 -0.010436945799897
-0.015096233510546 0.000000000000000
20 Alpha Orbital Energy 0.035118 Occupation 0.000000 Symmetry Bu
0.021907670394588 0.036630932576333 -0.000487387927400 0.003059566705196
0.000000000000000 -0.129816124337199 0.002378924638095 -0.000537238407966
0.000000000000000 -0.222751626222167 -0.035352935010450 0.072136640746451
0.000000000000000 -1.361135188618470 -0.095771363174216 0.210002781543591
0.000000000000000 0.000663184138451 -0.000169915420276 -0.000493268718175
0.001599185462275 0.000000000000000 0.000000000000000 -0.004012252376779
-0.005959351494882 -0.012613175992489 0.009886749335012 0.000000000000000
-0.006016275685896 -0.009614323518313 0.006663232588247 0.000000000000000
0.347089289451006 -0.269649225687786 0.228733356129210 0.000000000000000
0.124204078940141 -0.958747143845100 0.590425701099407 0.000000000000000
0.006328193913977 -0.011044669462861 0.004716475548884 0.017433881743142
0.000000000000000 0.000000000000000 0.004012252376779 0.005959351494882
-0.012613175992489 0.009886749335012 0.000000000000000 0.006016275685896
-0.009614323518313 0.006663232588247 0.000000000000000 -0.347089289451006
-0.269649225687786 0.228733356129210 0.000000000000000 -0.124204078940141
-0.958747143845100 0.590425701099407 0.000000000000000 -0.006328193913977
0.011044669462861 -0.004716475548884 -0.017433881743142 0.000000000000000
0.000000000000000 -0.021907670394588 -0.036630932576333 -0.000487387927400
0.003059566705196 0.000000000000000 0.129816124337199 0.002378924638095
-0.000537238407966 0.000000000000000 0.222751626222167 -0.035352935010450
0.072136640746451 0.000000000000000 1.361135188618470 -0.095771363174216
0.210002781543591 0.000000000000000 -0.000663184138451 0.000169915420276
0.000493268718175 -0.001599185462275 0.000000000000000 0.000000000000000
-0.002045394936176 -0.012193637560685 0.003075735029902 -0.190029187225602
-0.010315789030375 0.003253766536416 0.000000000000000 0.002045394936176
0.012193637560685 -0.003075735029902 0.190029187225602 -0.010315789030375
0.003253766536416 0.000000000000000
21 Alpha Orbital Energy 0.049082 Occupation 0.000000 Symmetry Au
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.010540500675961 0.000000000000000 0.000000000000000 0.000000000000000
0.024085368567394 0.000000000000000 0.000000000000000 0.000000000000000
-0.027903584691689 0.000000000000000 0.000000000000000 0.000000000000000
0.124127339443912 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.003266991975876 -0.005621206170234 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.072587070786928
0.000000000000000 0.000000000000000 0.000000000000000 0.101409045291614
0.000000000000000 0.000000000000000 0.000000000000000 0.217934071374966
0.000000000000000 0.000000000000000 0.000000000000000 -0.695055202420468
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.006268298689646 0.008734600015839 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.072587070786928 0.000000000000000
0.000000000000000 0.000000000000000 0.101409045291614 0.000000000000000
0.000000000000000 0.000000000000000 0.217934071374966 0.000000000000000
0.000000000000000 0.000000000000000 -0.695055202420468 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 -0.006268298689646
-0.008734600015839 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.010540500675961 0.000000000000000 0.000000000000000
0.000000000000000 0.024085368567394 0.000000000000000 0.000000000000000
0.000000000000000 -0.027903584691689 0.000000000000000 0.000000000000000
0.000000000000000 0.124127339443912 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -0.003266991975876 0.005621206170234
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -0.005285017419896 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 -0.005285017419896
22 Alpha Orbital Energy 0.061418 Occupation 0.000000 Symmetry Ag
0.012768959799722 0.021406180672492 0.017070269820381 0.015141422309785
0.000000000000000 -0.076041810476323 0.028694522843134 0.015111277648370
0.000000000000000 -0.165550795635720 -0.020925275513290 0.112511229457507
0.000000000000000 -1.744206957805850 -0.131977087004821 0.218447492983759
0.000000000000000 -0.004231632221064 0.000603686225351 0.003627945995713
0.000508297711154 0.000000000000000 0.000000000000000 -0.002822997319467
-0.003636825127066 -0.048612292285522 -0.019851561829466 0.000000000000000
-0.016503965894865 -0.079179145955621 -0.034106666561513 0.000000000000000
0.471840349589599 -0.260482919407628 0.253227483397430 0.000000000000000
3.092270813590984 -0.238935596034676 1.130079048844484 0.000000000000000
-0.013275125260041 -0.009998405136338 0.023273530396379 0.000948603238824
0.000000000000000 0.000000000000000 -0.002822997319467 -0.003636825127066
0.048612292285522 0.019851561829466 0.000000000000000 -0.016503965894865
0.079179145955621 0.034106666561513 0.000000000000000 0.471840349589599
0.260482919407628 -0.253227483397430 0.000000000000000 3.092270813590984
0.238935596034676 -1.130079048844484 0.000000000000000 -0.013275125260041
-0.009998405136338 0.023273530396379 0.000948603238824 0.000000000000000
0.000000000000000 0.012768959799722 0.021406180672492 -0.017070269820381
-0.015141422309785 0.000000000000000 -0.076041810476323 -0.028694522843134
-0.015111277648370 0.000000000000000 -0.165550795635720 0.020925275513290
-0.112511229457507 0.000000000000000 -1.744206957805850 0.131977087004821
-0.218447492983759 0.000000000000000 -0.004231632221064 0.000603686225351
0.003627945995713 0.000508297711154 0.000000000000000 0.000000000000000
-0.021834255664193 -0.039589948696299 -0.340773554560990 -1.707624990593497
0.007471569947936 0.009575013757028 0.000000000000000 -0.021834255664193
-0.039589948696299 -0.340773554560990 -1.707624990593497 -0.007471569947936
-0.009575013757028 0.000000000000000
23 Alpha Orbital Energy 0.084650 Occupation 0.000000 Symmetry Ag
0.003925952797180 0.006716229506661 0.040003442556206 0.022711485789872
0.000000000000000 -0.026326855539246 0.069211116720849 0.037293411795316
0.000000000000000 -0.025837135670050 0.005099870584469 0.035105857495396
0.000000000000000 -0.436494678287406 0.406004536287476 0.182429808232123
0.000000000000000 0.004087856484170 -0.002782038490874 -0.001305817993296
-0.001241009062512 0.000000000000000 0.000000000000000 -0.002668726881844
-0.004023431275726 0.014878459942878 0.009465459857902 0.000000000000000
0.005861188051814 0.020432925377670 0.023147415071363 0.000000000000000
0.205360729948782 0.002521016806108 0.057279997797087 0.000000000000000
2.335347979856834 -2.326673117365609 -0.305737088875421 0.000000000000000
0.002351298126619 0.005472610399173 -0.007823908525792 0.009939415944494
0.000000000000000 0.000000000000000 -0.002668726881844 -0.004023431275726
-0.014878459942878 -0.009465459857902 0.000000000000000 0.005861188051814
-0.020432925377670 -0.023147415071363 0.000000000000000 0.205360729948782
-0.002521016806108 -0.057279997797087 0.000000000000000 2.335347979856834
2.326673117365609 0.305737088875421 0.000000000000000 0.002351298126619
0.005472610399173 -0.007823908525792 0.009939415944494 0.000000000000000
0.000000000000000 0.003925952797180 0.006716229506661 -0.040003442556206
-0.022711485789872 0.000000000000000 -0.026326855539246 -0.069211116720849
-0.037293411795316 0.000000000000000 -0.025837135670050 -0.005099870584469
-0.035105857495396 0.000000000000000 -0.436494678287406 -0.406004536287476
-0.182429808232123 0.000000000000000 0.004087856484170 -0.002782038490874
-0.001305817993296 -0.001241009062512 0.000000000000000 0.000000000000000
0.001633326544094 0.030641728243276 -0.083923202712716 -1.789240324642087
-0.013448987266759 0.003480499094338 0.000000000000000 0.001633326544094
0.030641728243276 -0.083923202712716 -1.789240324642087 0.013448987266759
-0.003480499094338 0.000000000000000
24 Alpha Orbital Energy 0.091237 Occupation 0.000000 Symmetry Bg
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
-0.010216316883805 0.000000000000000 0.000000000000000 0.000000000000000
-0.004370800073563 0.000000000000000 0.000000000000000 0.000000000000000
-0.082378055799576 0.000000000000000 0.000000000000000 0.000000000000000
0.183002313934845 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.006194256354327 -0.005830984313141 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.093865435597582
0.000000000000000 0.000000000000000 0.000000000000000 0.137413582231981
0.000000000000000 0.000000000000000 0.000000000000000 0.321708213640677
0.000000000000000 0.000000000000000 0.000000000000000 -2.109695532217289
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
-0.003142473396894 0.007852637005545 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -0.093865435597582 0.000000000000000
0.000000000000000 0.000000000000000 -0.137413582231981 0.000000000000000
0.000000000000000 0.000000000000000 -0.321708213640677 0.000000000000000
0.000000000000000 0.000000000000000 2.109695532217289 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 -0.003142473396894
0.007852637005545 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.010216316883805 0.000000000000000 0.000000000000000
0.000000000000000 0.004370800073563 0.000000000000000 0.000000000000000
0.000000000000000 0.082378055799576 0.000000000000000 0.000000000000000
0.000000000000000 -0.183002313934845 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.006194256354327 -0.005830984313141
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -0.001962395740821 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.001962395740821
25 Alpha Orbital Energy 0.099583 Occupation 0.000000 Symmetry Ag
-0.002740721274756 -0.004534637687517 -0.011207299971469 0.011233322529573
0.000000000000000 0.013184600272918 -0.017924171499371 0.020869146360900
0.000000000000000 0.020054811272131 0.000690045605745 -0.024199979093085
0.000000000000000 -0.120088133089030 -0.187918319483687 0.349360675948728
0.000000000000000 0.001283974788712 -0.004624041420519 0.003340066631807
0.001541540048371 0.000000000000000 0.000000000000000 0.017475137152300
0.029926184298852 0.015748565218331 0.024002794975338 0.000000000000000
-0.121634339006658 0.049406475025451 0.045587474528088 0.000000000000000
-0.132297751185487 -0.065905784602461 0.030511182971375 0.000000000000000
4.915339349464038 -0.564464018617024 -4.141860948570078 0.000000000000000
-0.008448305416098 -0.013705082400017 0.022153387816115 -0.004076530330564
0.000000000000000 0.000000000000000 0.017475137152300 0.029926184298852
-0.015748565218331 -0.024002794975338 0.000000000000000 -0.121634339006658
-0.049406475025451 -0.045587474528088 0.000000000000000 -0.132297751185487
0.065905784602461 -0.030511182971375 0.000000000000000 4.915339349464038
0.564464018617024 4.141860948570078 0.000000000000000 -0.008448305416098
-0.013705082400017 0.022153387816115 -0.004076530330564 0.000000000000000
0.000000000000000 -0.002740721274756 -0.004534637687517 0.011207299971469
-0.011233322529573 0.000000000000000 0.013184600272918 0.017924171499371
-0.020869146360900 0.000000000000000 0.020054811272131 -0.000690045605745
0.024199979093085 0.000000000000000 -0.120088133089030 0.187918319483687
-0.349360675948728 0.000000000000000 0.001283974788712 -0.004624041420519
0.003340066631807 0.001541540048371 0.000000000000000 0.000000000000000
-0.025589267683183 0.092547559986522 -1.196083265762900 -3.959378100894719
-0.005195041205972 -0.004237581624476 0.000000000000000 -0.025589267683183
0.092547559986522 -1.196083265762900 -3.959378100894719 0.005195041205972
0.004237581624476 0.000000000000000
Beta Molecular Orbitals
1 Beta Orbital Energy -19.175999 Occupation 1.000000 Symmetry Bu
0.389826010468300 0.332164982384275 0.000415775660208 -0.000695090070964
0.000000000000000 0.009633419035062 0.000452311566582 -0.000578711099288
0.000000000000000 -0.005850746004350 -0.000539732936479 0.000649708999023
0.000000000000000 0.001734492798977 -0.000258832639622 0.000274492238501
0.000000000000000 -0.000019019711492 0.000158015110885 -0.000138995399393
-0.000265821313825 0.000000000000000 0.000000000000000 -0.000018739548133
0.000071698859780 -0.000258920468837 0.000292888638206 0.000000000000000
0.000167054266879 0.001001184616059 -0.001089161193623 0.000000000000000
0.002200888177085 -0.000773114093256 0.001447362206180 0.000000000000000
-0.000024324484633 0.000774481657001 -0.000508590474375 0.000000000000000
0.000513237776759 -0.000670515560494 0.000157277783735 0.000650232012782
0.000000000000000 0.000000000000000 0.000018739548133 -0.000071698859780
-0.000258920468837 0.000292888638206 0.000000000000000 -0.000167054266879
0.001001184616059 -0.001089161193623 0.000000000000000 -0.002200888177085
-0.000773114093256 0.001447362206180 0.000000000000000 0.000024324484633
0.000774481657001 -0.000508590474375 0.000000000000000 -0.000513237776759
0.000670515560494 -0.000157277783735 -0.000650232012782 0.000000000000000
0.000000000000000 -0.389826010468300 -0.332164982384275 0.000415775660208
-0.000695090070964 0.000000000000000 -0.009633419035062 0.000452311566582
-0.000578711099288 0.000000000000000 0.005850746004350 -0.000539732936479
0.000649708999023 0.000000000000000 -0.001734492798977 -0.000258832639622
0.000274492238501 0.000000000000000 0.000019019711492 -0.000158015110885
0.000138995399393 0.000265821313825 0.000000000000000 0.000000000000000
-0.000072085320874 -0.000213502227795 0.000217544167621 0.000037719512361
0.000178420013298 -0.000287737171745 0.000000000000000 0.000072085320874
0.000213502227795 -0.000217544167621 -0.000037719512361 0.000178420013298
-0.000287737171745 0.000000000000000
2 Beta Orbital Energy -19.175999 Occupation 1.000000 Symmetry Ag
0.389826308865040 0.332166428858252 0.000484687864265 -0.000713865888048
0.000000000000000 0.009716783945295 0.000186085459906 -0.000468177104116
0.000000000000000 -0.007565178361444 -0.000615859927975 0.000905008531638
0.000000000000000 0.002151964567020 0.000040045655484 -0.000001007326406
0.000000000000000 -0.000042150764652 0.000179357738999 -0.000137206974347
-0.000180552813150 0.000000000000000 0.000000000000000 -0.000025817978810
0.000114388856133 -0.000054894794248 0.000233610594905 0.000000000000000
0.000096167420113 -0.000026113764563 -0.000873080950766 0.000000000000000
0.001952172845982 -0.000881041604408 0.004357326500737 0.000000000000000
-0.002063758850081 0.000444595911563 -0.000491956112703 0.000000000000000
0.000069683618793 -0.000179222566134 0.000109538947340 0.000885359094244
0.000000000000000 0.000000000000000 -0.000025817978810 0.000114388856133
0.000054894794248 -0.000233610594905 0.000000000000000 0.000096167420113
0.000026113764563 0.000873080950766 0.000000000000000 0.001952172845982
0.000881041604408 -0.004357326500737 0.000000000000000 -0.002063758850081
-0.000444595911563 0.000491956112703 0.000000000000000 0.000069683618793
-0.000179222566134 0.000109538947340 0.000885359094244 0.000000000000000
0.000000000000000 0.389826308865040 0.332166428858252 -0.000484687864265
0.000713865888048 0.000000000000000 0.009716783945295 -0.000186085459906
0.000468177104116 0.000000000000000 -0.007565178361444 0.000615859927975
-0.000905008531638 0.000000000000000 0.002151964567020 -0.000040045655484
0.000001007326406 0.000000000000000 -0.000042150764652 0.000179357738999
-0.000137206974347 -0.000180552813150 0.000000000000000 0.000000000000000
-0.000243487347608 0.000301238219668 0.001332973931281 0.000478729329431
0.000112379511539 -0.000429969044343 0.000000000000000 -0.000243487347608
0.000301238219668 0.001332973931281 0.000478729329431 -0.000112379511539
0.000429969044343 0.000000000000000
3 Beta Orbital Energy -10.300071 Occupation 1.000000 Symmetry Ag
-0.000068876825618 -0.000026738526133 0.000230556994950 -0.000337853871056
0.000000000000000 0.000143180470569 -0.000806672073299 0.001112358905347
0.000000000000000 -0.003064318148647 -0.000737683889530 0.001553690618848
0.000000000000000 0.006751259931264 0.002106412063621 -0.003750182909631
0.000000000000000 0.000032283766354 -0.000475474313509 0.000443190547154
0.000647844917827 0.000000000000000 0.000000000000000 0.398028492048462
0.327628353956390 0.000349026828309 0.000320350847843 0.000000000000000
0.013537022898850 -0.002100470961068 0.000337570963354 0.000000000000000
-0.008257999050476 0.000560337184457 -0.001009349143883 0.000000000000000
-0.006396092120746 0.001006119549776 0.004532541145771 0.000000000000000
-0.000595600792382 0.001660613706215 -0.001065012913833 -0.000511395630190
0.000000000000000 0.000000000000000 0.398028492048462 0.327628353956390
-0.000349026828309 -0.000320350847843 0.000000000000000 0.013537022898850
0.002100470961068 -0.000337570963354 0.000000000000000 -0.008257999050476
-0.000560337184457 0.001009349143883 0.000000000000000 -0.006396092120746
-0.001006119549776 -0.004532541145771 0.000000000000000 -0.000595600792382
0.001660613706215 -0.001065012913833 -0.000511395630190 0.000000000000000
0.000000000000000 -0.000068876825618 -0.000026738526133 -0.000230556994950
0.000337853871056 0.000000000000000 0.000143180470569 0.000806672073299
-0.001112358905347 0.000000000000000 -0.003064318148647 0.000737683889530
-0.001553690618848 0.000000000000000 0.006751259931264 -0.002106412063621
0.003750182909631 0.000000000000000 0.000032283766354 -0.000475474313509
0.000443190547154 0.000647844917827 0.000000000000000 0.000000000000000
0.000109088212531 -0.002889535778216 0.003060992434645 0.003426413159891
-0.000855489408814 -0.001446332181310 0.000000000000000 0.000109088212531
-0.002889535778216 0.003060992434645 0.003426413159891 0.000855489408814
0.001446332181310 0.000000000000000
4 Beta Orbital Energy -10.299842 Occupation 1.000000 Symmetry Bu
0.000073338057627 0.000063567017133 -0.000196019373195 0.000295112675092
0.000000000000000 -0.000359704797835 0.000554228552175 -0.000822026540764
0.000000000000000 0.002819947807966 0.000561245812044 -0.001436240943667
0.000000000000000 -0.003382621097671 -0.000697398422348 0.001471384617669
0.000000000000000 -0.000005116817562 0.000418638573458 -0.000413521755896
-0.000459415127139 0.000000000000000 0.000000000000000 -0.398040964745218
-0.327691409608200 0.000368178553123 -0.000301519399999 0.000000000000000
-0.012555741290648 0.000259279304321 -0.000319071427822 0.000000000000000
0.006528457038117 0.001183391227178 0.000175591549526 0.000000000000000
0.000102389589896 -0.001010281370395 -0.000210335853004 0.000000000000000
-0.000648309197876 -0.000838338911103 0.001486648108979 0.000226296117532
0.000000000000000 0.000000000000000 0.398040964745218 0.327691409608200
0.000368178553123 -0.000301519399999 0.000000000000000 0.012555741290648
0.000259279304321 -0.000319071427822 0.000000000000000 -0.006528457038117
0.001183391227178 0.000175591549526 0.000000000000000 -0.000102389589896
-0.001010281370395 -0.000210335853004 0.000000000000000 0.000648309197876
0.000838338911103 -0.001486648108979 -0.000226296117532 0.000000000000000
0.000000000000000 -0.000073338057627 -0.000063567017133 -0.000196019373195
0.000295112675092 0.000000000000000 0.000359704797835 0.000554228552175
-0.000822026540764 0.000000000000000 -0.002819947807966 0.000561245812044
-0.001436240943667 0.000000000000000 0.003382621097671 -0.000697398422348
0.001471384617669 0.000000000000000 0.000005116817562 -0.000418638573458
0.000413521755896 0.000459415127139 0.000000000000000 0.000000000000000
-0.000187387507248 0.002226980132563 -0.001908025495775 -0.000222253386016
0.000581998786478 0.001292216520544 0.000000000000000 0.000187387507248
-0.002226980132563 0.001908025495775 0.000222253386016 0.000581998786478
0.001292216520544 0.000000000000000
5 Beta Orbital Energy -1.109379 Occupation 1.000000 Symmetry Ag
0.074187238256856 0.118587726447116 -0.029737389356815 0.046400645272780
0.000000000000000 -0.341369165478240 -0.043519941349216 0.067098105693465
0.000000000000000 -0.230516660850362 -0.015623067223505 0.023072247122638
0.000000000000000 0.027173903218624 0.003314349210542 -0.004269452363152
0.000000000000000 0.001675070306053 -0.006083317961752 0.004408247655699
0.009922804110753 0.000000000000000 0.000000000000000 0.050848626819857
0.077218868009497 0.024033821206679 -0.052233052643209 0.000000000000000
-0.203321067692563 0.023712950857315 -0.065968970569755 0.000000000000000
-0.054456830525892 -0.001991123789106 0.007059479204552 0.000000000000000
-0.017881204784128 0.003832433057916 -0.004925612003624 0.000000000000000
-0.000442493503395 -0.010329640025149 0.010772133528544 0.017810228003752
0.000000000000000 0.000000000000000 0.050848626819857 0.077218868009497
-0.024033821206679 0.052233052643209 0.000000000000000 -0.203321067692563
-0.023712950857315 0.065968970569755 0.000000000000000 -0.054456830525892
0.001991123789106 -0.007059479204552 0.000000000000000 -0.017881204784128
-0.003832433057916 0.004925612003624 0.000000000000000 -0.000442493503395
-0.010329640025149 0.010772133528544 0.017810228003752 0.000000000000000
0.000000000000000 0.074187238256856 0.118587726447116 0.029737389356815
-0.046400645272780 0.000000000000000 -0.341369165478240 0.043519941349216
-0.067098105693465 0.000000000000000 -0.230516660850362 0.015623067223505
-0.023072247122638 0.000000000000000 0.027173903218624 -0.003314349210542
0.004269452363152 0.000000000000000 0.001675070306053 -0.006083317961752
0.004408247655699 0.009922804110753 0.000000000000000 0.000000000000000
-0.013829705571064 -0.013050590510533 0.006692038728628 0.003485086144689
-0.000178779594043 -0.004843728621302 0.000000000000000 -0.013829705571064
-0.013050590510533 0.006692038728628 0.003485086144689 0.000178779594043
0.004843728621302 0.000000000000000
6 Beta Orbital Energy -1.096183 Occupation 1.000000 Symmetry Bu
0.077661537115484 0.124237210973122 -0.029471890936176 0.047901837171149
0.000000000000000 -0.358751115349419 -0.042182907072863 0.069471729513659
0.000000000000000 -0.236898352420583 -0.014604183345361 0.022561062360521
0.000000000000000 0.021872507249402 0.000239570531392 -0.000675822158578
0.000000000000000 0.002413495826846 -0.006899994861411 0.004486499034565
0.009732024347003 0.000000000000000 0.000000000000000 0.040997490961038
0.061878526731671 0.041144653184949 -0.060541077783444 0.000000000000000
-0.162123341832469 0.055090631880271 -0.077300710418433 0.000000000000000
-0.043438690894799 -0.001090320903648 -0.004502998562234 0.000000000000000
0.001165872797895 0.008078179495113 -0.005231988055401 0.000000000000000
0.006035407418441 -0.015152704160227 0.009117296741787 0.013911804847432
0.000000000000000 0.000000000000000 -0.040997490961038 -0.061878526731671
0.041144653184949 -0.060541077783444 0.000000000000000 0.162123341832469
0.055090631880271 -0.077300710418433 0.000000000000000 0.043438690894799
-0.001090320903648 -0.004502998562234 0.000000000000000 -0.001165872797895
0.008078179495113 -0.005231988055401 0.000000000000000 -0.006035407418441
0.015152704160227 -0.009117296741787 -0.013911804847432 0.000000000000000
0.000000000000000 -0.077661537115484 -0.124237210973122 -0.029471890936176
0.047901837171149 0.000000000000000 0.358751115349419 -0.042182907072863
0.069471729513659 0.000000000000000 0.236898352420583 -0.014604183345361
0.022561062360521 0.000000000000000 -0.021872507249402 0.000239570531392
-0.000675822158578 0.000000000000000 -0.002413495826846 0.006899994861411
-0.004486499034565 -0.009732024347003 0.000000000000000 0.000000000000000
-0.008230191364910 -0.006940187065582 0.000328904652005 0.000502320999564
0.001927134962975 -0.002531607122226 0.000000000000000 0.008230191364910
0.006940187065582 -0.000328904652005 -0.000502320999564 0.001927134962975
-0.002531607122226 0.000000000000000
7 Beta Orbital Energy -0.722584 Occupation 1.000000 Symmetry Ag
-0.040336603524734 -0.065266627928282 -0.026272335337836 0.009785766750556
0.000000000000000 0.195127880983992 -0.037907870112870 0.013644319519349
0.000000000000000 0.192993738172430 -0.018545040757684 0.004731880853124
0.000000000000000 0.037345999809834 0.014419474873908 -0.015245138303905
0.000000000000000 -0.003354554381954 0.001776997255644 0.001577557126310
0.002005604243470 0.000000000000000 0.000000000000000 0.067760550136974
0.106507557232165 -0.085800366716088 0.049184711245567 0.000000000000000
-0.297946530638595 -0.128027215711168 0.059896658770349 0.000000000000000
-0.219656420133526 -0.034517384345769 0.002466180668130 0.000000000000000
-0.010854833400303 -0.001087107592634 0.023145445284869 0.000000000000000
-0.013012608613119 0.007139451986320 0.005873156626799 -0.012405455313115
0.000000000000000 0.000000000000000 0.067760550136974 0.106507557232165
0.085800366716088 -0.049184711245567 0.000000000000000 -0.297946530638595
0.128027215711168 -0.059896658770349 0.000000000000000 -0.219656420133526
0.034517384345769 -0.002466180668130 0.000000000000000 -0.010854833400303
0.001087107592634 -0.023145445284869 0.000000000000000 -0.013012608613119
0.007139451986320 0.005873156626799 -0.012405455313115 0.000000000000000
0.000000000000000 -0.040336603524734 -0.065266627928282 0.026272335337836
-0.009785766750556 0.000000000000000 0.195127880983992 0.037907870112870
-0.013644319519349 0.000000000000000 0.192993738172430 0.018545040757684
-0.004731880853124 0.000000000000000 0.037345999809834 -0.014419474873908
0.015245138303905 0.000000000000000 -0.003354554381954 0.001776997255644
0.001577557126310 0.002005604243470 0.000000000000000 0.000000000000000
-0.058127553323088 -0.074432871326836 -0.000060567218216 0.005774234764792
-0.009143540927024 -0.008673137526218 0.000000000000000 -0.058127553323088
-0.074432871326836 -0.000060567218216 0.005774234764792 0.009143540927024
0.008673137526218 0.000000000000000
8 Beta Orbital Energy -0.615058 Occupation 1.000000 Symmetry Bu
0.022211726110187 0.036111333344919 -0.020884987522897 -0.059887469486191
0.000000000000000 -0.109099044644475 -0.032156755884700 -0.084248332596586
0.000000000000000 -0.120156368082524 -0.026201479131225 -0.052160557143182
0.000000000000000 -0.009404646570862 0.006567873331367 0.005101478930631
0.000000000000000 -0.006377996825021 0.007924662214149 -0.001546665389128
0.001319878167496 0.000000000000000 0.000000000000000 -0.052946487117564
-0.083501895632029 -0.054513312385773 -0.089844794399505 0.000000000000000
0.238127112991061 -0.080838558643291 -0.120992170166881 0.000000000000000
0.191063371713550 -0.026898122206054 -0.067602087999891 0.000000000000000
0.007348824925755 -0.007653528016475 -0.011920597572740 0.000000000000000
0.000229263479369 0.001954887381114 -0.002184150860483 -0.004952382365583
0.000000000000000 0.000000000000000 0.052946487117564 0.083501895632029
-0.054513312385773 -0.089844794399505 0.000000000000000 -0.238127112991061
-0.080838558643291 -0.120992170166881 0.000000000000000 -0.191063371713550
-0.026898122206054 -0.067602087999891 0.000000000000000 -0.007348824925755
-0.007653528016475 -0.011920597572740 0.000000000000000 -0.000229263479369
-0.001954887381114 0.002184150860483 0.004952382365583 0.000000000000000
0.000000000000000 -0.022211726110187 -0.036111333344919 -0.020884987522897
-0.059887469486191 0.000000000000000 0.109099044644475 -0.032156755884700
-0.084248332596586 0.000000000000000 0.120156368082524 -0.026201479131225
-0.052160557143182 0.000000000000000 0.009404646570862 0.006567873331367
0.005101478930631 0.000000000000000 0.006377996825021 -0.007924662214149
0.001546665389128 -0.001319878167496 0.000000000000000 0.000000000000000
0.114251671188767 0.146243729577092 0.006295365853686 -0.006684101063296
0.008733507397556 0.016424313754428 0.000000000000000 -0.114251671188767
-0.146243729577092 -0.006295365853686 0.006684101063296 0.008733507397556
0.016424313754428 0.000000000000000
9 Beta Orbital Energy -0.517410 Occupation 1.000000 Symmetry Ag
-0.014763831927382 -0.023962617877371 0.058338486704514 0.102726453976979
0.000000000000000 0.071853652453921 0.088186659419380 0.147076407720740
0.000000000000000 0.106407212622883 0.070267179715351 0.093454077499552
0.000000000000000 0.037397681836370 -0.008873825305613 -0.007984354940591
0.000000000000000 0.011184852046332 -0.013892760466555 0.002707908420223
-0.003211427975369 0.000000000000000 0.000000000000000 0.010306146228125
0.016081862784520 0.144752873720134 0.051405964852755 0.000000000000000
-0.046025227535019 0.213962170109741 0.070842030224811 0.000000000000000
-0.069827599559168 0.114529509357196 0.041544393692854 0.000000000000000
-0.048319651641859 0.026671344648809 0.025142945354899 0.000000000000000
-0.000716828192760 0.000208541777360 0.000508286415400 0.004393722485150
0.000000000000000 0.000000000000000 0.010306146228125 0.016081862784520
-0.144752873720134 -0.051405964852755 0.000000000000000 -0.046025227535019
-0.213962170109741 -0.070842030224811 0.000000000000000 -0.069827599559168
-0.114529509357196 -0.041544393692854 0.000000000000000 -0.048319651641859
-0.026671344648809 -0.025142945354899 0.000000000000000 -0.000716828192760
0.000208541777360 0.000508286415400 0.004393722485150 0.000000000000000
0.000000000000000 -0.014763831927382 -0.023962617877371 -0.058338486704514
-0.102726453976979 0.000000000000000 0.071853652453921 -0.088186659419380
-0.147076407720740 0.000000000000000 0.106407212622883 -0.070267179715351
-0.093454077499552 0.000000000000000 0.037397681836370 0.008873825305613
0.007984354940591 0.000000000000000 0.011184852046332 -0.013892760466555
0.002707908420223 -0.003211427975369 0.000000000000000 0.000000000000000
-0.086454478331789 -0.116680687427846 -0.012949654490945 0.030265593257000
-0.000469487339874 -0.012252835052881 0.000000000000000 -0.086454478331789
-0.116680687427846 -0.012949654490945 0.030265593257000 0.000469487339874
0.012252835052881 0.000000000000000
10 Beta Orbital Energy -0.507655 Occupation 1.000000 Symmetry Bu
0.037785054844939 0.061300010777448 0.119031411712783 -0.121638986185585
0.000000000000000 -0.184191356270606 0.168233672217509 -0.169731443729677
0.000000000000000 -0.268319738512097 0.104633544027408 -0.093879115800414
0.000000000000000 -0.077991547276581 -0.001292637574964 -0.001058779380984
0.000000000000000 0.002808771476645 0.005587747844233 -0.008396519320878
-0.012877193680530 0.000000000000000 0.000000000000000 -0.023339330690184
-0.036770406663328 -0.018053872259568 0.105863130185655 0.000000000000000
0.117744722868864 -0.028771050612569 0.154984197923277 0.000000000000000
0.097580729802286 -0.001150582238877 0.080447746496549 0.000000000000000
-0.005059863729640 -0.000207157520346 0.001410183116344 0.000000000000000
-0.009067364165436 0.012964745031716 -0.003897380866281 -0.001775758396553
0.000000000000000 0.000000000000000 0.023339330690184 0.036770406663328
-0.018053872259568 0.105863130185655 0.000000000000000 -0.117744722868864
-0.028771050612569 0.154984197923277 0.000000000000000 -0.097580729802286
-0.001150582238877 0.080447746496549 0.000000000000000 0.005059863729640
-0.000207157520346 0.001410183116344 0.000000000000000 0.009067364165436
-0.012964745031716 0.003897380866281 0.001775758396553 0.000000000000000
0.000000000000000 -0.037785054844939 -0.061300010777448 0.119031411712783
-0.121638986185585 0.000000000000000 0.184191356270606 0.168233672217509
-0.169731443729677 0.000000000000000 0.268319738512097 0.104633544027408
-0.093879115800414 0.000000000000000 0.077991547276581 -0.001292637574964
-0.001058779380984 0.000000000000000 -0.002808771476645 -0.005587747844233
0.008396519320878 0.012877193680530 0.000000000000000 0.000000000000000
-0.035672460829571 -0.048082764598276 -0.003931797417868 -0.002537122828872
-0.004871981915224 -0.003516773577110 0.000000000000000 0.035672460829571
0.048082764598276 0.003931797417868 0.002537122828872 -0.004871981915224
-0.003516773577110 0.000000000000000
11 Beta Orbital Energy -0.474936 Occupation 1.000000 Symmetry Ag
-0.026070176980713 -0.042263368070148 -0.108152702262311 0.134333754116230
0.000000000000000 0.125522759286275 -0.153224053036940 0.186648369146579
0.000000000000000 0.208810615105392 -0.095419931159719 0.111733564571224
0.000000000000000 0.070201807535748 0.001386084315799 0.004521150869137
0.000000000000000 -0.001571470180148 -0.006076327481150 0.007647797661298
0.013038404947786 0.000000000000000 0.000000000000000 0.007294116627883
0.011370208495941 0.028897239721528 -0.122637757388508 0.000000000000000
-0.047329589225988 0.042354139812805 -0.176220391876340 0.000000000000000
-0.013678875348316 0.011778444452457 -0.091607248503421 0.000000000000000
-0.016066699985868 -0.005555263338602 0.014459060216674 0.000000000000000
0.004635033120664 -0.008780057678878 0.004145024558214 0.022380338380154
0.000000000000000 0.000000000000000 0.007294116627883 0.011370208495941
-0.028897239721528 0.122637757388508 0.000000000000000 -0.047329589225988
-0.042354139812805 0.176220391876340 0.000000000000000 -0.013678875348316
-0.011778444452457 0.091607248503421 0.000000000000000 -0.016066699985868
0.005555263338602 -0.014459060216674 0.000000000000000 0.004635033120664
-0.008780057678878 0.004145024558214 0.022380338380154 0.000000000000000
0.000000000000000 -0.026070176980713 -0.042263368070148 0.108152702262311
-0.134333754116230 0.000000000000000 0.125522759286275 0.153224053036940
-0.186648369146579 0.000000000000000 0.208810615105392 0.095419931159719
-0.111733564571224 0.000000000000000 0.070201807535748 -0.001386084315799
-0.004521150869137 0.000000000000000 -0.001571470180148 -0.006076327481150
0.007647797661298 0.013038404947786 0.000000000000000 0.000000000000000
0.068628969995824 0.094791364847643 0.033749049716243 0.014395507153881
0.006500351236443 0.004563896323488 0.000000000000000 0.068628969995824
0.094791364847643 0.033749049716243 0.014395507153881 -0.006500351236443
-0.004563896323488 0.000000000000000
12 Beta Orbital Energy -0.466018 Occupation 1.000000 Symmetry Au
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.148537289717943 0.000000000000000 0.000000000000000 0.000000000000000
0.219633078227611 0.000000000000000 0.000000000000000 0.000000000000000
0.171063115400330 0.000000000000000 0.000000000000000 0.000000000000000
0.001766822566244 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.009488996921975 -0.014638897230797 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.129194910239499
0.000000000000000 0.000000000000000 0.000000000000000 0.204947072810729
0.000000000000000 0.000000000000000 0.000000000000000 0.129469098104602
0.000000000000000 0.000000000000000 0.000000000000000 0.009482844016123
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
-0.001311066188854 0.022897243040157 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.129194910239499 0.000000000000000
0.000000000000000 0.000000000000000 0.204947072810729 0.000000000000000
0.000000000000000 0.000000000000000 0.129469098104602 0.000000000000000
0.000000000000000 0.000000000000000 0.009482844016123 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.001311066188854
-0.022897243040157 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.148537289717943 0.000000000000000 0.000000000000000
0.000000000000000 0.219633078227611 0.000000000000000 0.000000000000000
0.000000000000000 0.171063115400330 0.000000000000000 0.000000000000000
0.000000000000000 0.001766822566244 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -0.009488996921975 0.014638897230797
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.008211928459729 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.008211928459729
13 Beta Orbital Energy -0.414944 Occupation 1.000000 Symmetry Bg
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.182489648105337 0.000000000000000 0.000000000000000 0.000000000000000
0.268829047380883 0.000000000000000 0.000000000000000 0.000000000000000
0.220400961381679 0.000000000000000 0.000000000000000 0.000000000000000
0.026402388597842 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.009198212320599 -0.014894292616920 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.102046901901786
0.000000000000000 0.000000000000000 0.000000000000000 0.158950481511984
0.000000000000000 0.000000000000000 0.000000000000000 0.113924049426626
0.000000000000000 0.000000000000000 0.000000000000000 0.005120874667224
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
-0.023074953359684 0.029636056516739 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -0.102046901901786 0.000000000000000
0.000000000000000 0.000000000000000 -0.158950481511984 0.000000000000000
0.000000000000000 0.000000000000000 -0.113924049426626 0.000000000000000
0.000000000000000 0.000000000000000 -0.005120874667224 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 -0.023074953359684
0.029636056516739 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 -0.182489648105337 0.000000000000000 0.000000000000000
0.000000000000000 -0.268829047380883 0.000000000000000 0.000000000000000
0.000000000000000 -0.220400961381679 0.000000000000000 0.000000000000000
0.000000000000000 -0.026402388597842 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.009198212320599 -0.014894292616920
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.005880106457395 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 -0.005880106457395
14 Beta Orbital Energy -0.346271 Occupation 1.000000 Symmetry Bu
0.000173822352014 0.000412070030423 0.156356952160865 0.132205977362696
0.000000000000000 -0.002431568764979 0.226511824327428 0.192393976715598
0.000000000000000 -0.000708841637979 0.202502407612297 0.165029779519730
0.000000000000000 0.010834742944720 0.028528150887845 0.019659671096627
0.000000000000000 0.009465267976849 -0.011137047378116 0.001671779401267
-0.002859730150164 0.000000000000000 0.000000000000000 -0.020127446820107
-0.032341486770990 0.041275078599147 -0.036335938294780 0.000000000000000
0.091408515721708 0.050200636958123 -0.055466683676876 0.000000000000000
0.189970803399767 0.089742591038301 -0.011667322012705 0.000000000000000
-0.002523471844796 0.027456037796715 0.023167838003571 0.000000000000000
-0.039417879083227 0.036801854187331 0.002616024895896 0.022042440036485
0.000000000000000 0.000000000000000 0.020127446820107 0.032341486770990
0.041275078599147 -0.036335938294780 0.000000000000000 -0.091408515721708
0.050200636958123 -0.055466683676876 0.000000000000000 -0.189970803399767
0.089742591038301 -0.011667322012705 0.000000000000000 0.002523471844796
0.027456037796715 0.023167838003571 0.000000000000000 0.039417879083227
-0.036801854187331 -0.002616024895896 -0.022042440036485 0.000000000000000
0.000000000000000 -0.000173822352014 -0.000412070030423 0.156356952160865
0.132205977362696 0.000000000000000 0.002431568764979 0.226511824327428
0.192393976715598 0.000000000000000 0.000708841637979 0.202502407612297
0.165029779519730 0.000000000000000 -0.010834742944720 0.028528150887845
0.019659671096627 0.000000000000000 -0.009465267976849 0.011137047378116
-0.001671779401267 0.002859730150164 0.000000000000000 0.000000000000000
0.061508065566455 0.096454851725244 0.088175871550698 0.039951092248332
-0.001763255080602 0.000372163802287 0.000000000000000 -0.061508065566455
-0.096454851725244 -0.088175871550698 -0.039951092248332 -0.001763255080602
0.000372163802287 0.000000000000000
15 Beta Orbital Energy -0.284560 Occupation 1.000000 Symmetry Ag
0.000245010313508 0.000489492911478 0.170522685900271 0.078929882792236
0.000000000000000 -0.004954812502975 0.245497702699304 0.114105403143618
0.000000000000000 0.041100387973061 0.250178378431451 0.098282184930517
0.000000000000000 0.074811412716837 0.061171579097653 0.012017724953837
0.000000000000000 0.003949020837046 -0.002450646353522 -0.001498374483524
-0.003234735296575 0.000000000000000 0.000000000000000 0.013910243577027
0.022541187425308 -0.091334100212101 -0.019727421212206 0.000000000000000
-0.073300911036899 -0.137268944325177 -0.032876598276571 0.000000000000000
-0.170627658187040 -0.057987393004716 -0.088901028367732 0.000000000000000
-0.102800486416683 0.033262430399994 0.010121185036928 0.000000000000000
-0.037023385186807 0.040646288592964 -0.003622903406158 0.023118692540627
0.000000000000000 0.000000000000000 0.013910243577027 0.022541187425308
0.091334100212101 0.019727421212206 0.000000000000000 -0.073300911036899
0.137268944325177 0.032876598276571 0.000000000000000 -0.170627658187040
0.057987393004716 0.088901028367732 0.000000000000000 -0.102800486416683
-0.033262430399994 -0.010121185036928 0.000000000000000 -0.037023385186807
0.040646288592964 -0.003622903406158 0.023118692540627 0.000000000000000
0.000000000000000 0.000245010313508 0.000489492911478 -0.170522685900271
-0.078929882792236 0.000000000000000 -0.004954812502975 -0.245497702699304
-0.114105403143618 0.000000000000000 0.041100387973061 -0.250178378431451
-0.098282184930517 0.000000000000000 0.074811412716837 -0.061171579097653
-0.012017724953837 0.000000000000000 0.003949020837046 -0.002450646353522
-0.001498374483524 -0.003234735296575 0.000000000000000 0.000000000000000
0.078555638287712 0.136242784828097 0.128286619469215 0.065214684740851
-0.002759826706928 -0.000479160426450 0.000000000000000 0.078555638287712
0.136242784828097 0.128286619469215 0.065214684740851 0.002759826706928
0.000479160426450 0.000000000000000
16 Beta Orbital Energy -0.129899 Occupation 0.000000 Symmetry Au
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
-0.164984089284952 0.000000000000000 0.000000000000000 0.000000000000000
-0.239508673820702 0.000000000000000 0.000000000000000 0.000000000000000
-0.274597585715842 0.000000000000000 0.000000000000000 0.000000000000000
-0.134712876678750 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.001555769454685 -0.001046744105204 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.138601411619512
0.000000000000000 0.000000000000000 0.000000000000000 0.219037945237219
0.000000000000000 0.000000000000000 0.000000000000000 0.296737467812957
0.000000000000000 0.000000000000000 0.000000000000000 0.072649197160245
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.034062882147568 -0.022188558716820 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.138601411619512 0.000000000000000
0.000000000000000 0.000000000000000 0.219037945237219 0.000000000000000
0.000000000000000 0.000000000000000 0.296737467812957 0.000000000000000
0.000000000000000 0.000000000000000 0.072649197160245 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 -0.034062882147568
0.022188558716820 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 -0.164984089284952 0.000000000000000 0.000000000000000
0.000000000000000 -0.239508673820702 0.000000000000000 0.000000000000000
0.000000000000000 -0.274597585715842 0.000000000000000 0.000000000000000
0.000000000000000 -0.134712876678750 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -0.001555769454685 0.001046744105204
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.014029250920370 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.014029250920370
17 Beta Orbital Energy -0.009518 Occupation 0.000000 Symmetry Bg
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
-0.112232717971529 0.000000000000000 0.000000000000000 0.000000000000000
-0.164734108052795 0.000000000000000 0.000000000000000 0.000000000000000
-0.207344081581905 0.000000000000000 0.000000000000000 0.000000000000000
-0.352609766698194 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.002294390284867 -0.009664697179848 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.181971015922530
0.000000000000000 0.000000000000000 0.000000000000000 0.270652709446221
0.000000000000000 0.000000000000000 0.000000000000000 0.561176751320349
0.000000000000000 0.000000000000000 0.000000000000000 0.657203042828667
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
-0.013206222580098 -0.026996795876823 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -0.181971015922530 0.000000000000000
0.000000000000000 0.000000000000000 -0.270652709446221 0.000000000000000
0.000000000000000 0.000000000000000 -0.561176751320349 0.000000000000000
0.000000000000000 0.000000000000000 -0.657203042828667 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 -0.013206222580098
-0.026996795876823 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.112232717971529 0.000000000000000 0.000000000000000
0.000000000000000 0.164734108052795 0.000000000000000 0.000000000000000
0.000000000000000 0.207344081581905 0.000000000000000 0.000000000000000
0.000000000000000 0.352609766698194 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.002294390284867 -0.009664697179848
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.026364181954423 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 -0.026364181954423
18 Beta Orbital Energy 0.001869 Occupation 0.000000 Symmetry Ag
0.009540550012578 0.015867289379308 -0.005757566623191 -0.023025050161168
0.000000000000000 -0.054089590461714 -0.007228913486164 -0.038261820641487
0.000000000000000 -0.110747984351785 -0.035532546146204 0.013042859174024
0.000000000000000 -0.353925193431286 -0.014228464872161 -0.184343850757332
0.000000000000000 0.001250166034226 -0.002658237116920 0.001408071082694
0.000624752533552 0.000000000000000 0.000000000000000 0.012381139165836
0.020716254102147 0.019980093186310 0.042611387759835 0.000000000000000
-0.077087274135939 0.020749978407257 0.070302494812965 0.000000000000000
-0.112901047087070 0.027062265110069 0.176904636646444 0.000000000000000
-1.224153585201943 0.214173424595498 1.154798329171894 0.000000000000000
-0.001401929083175 -0.006341516200906 0.007743445284080 -0.004887177694682
0.000000000000000 0.000000000000000 0.012381139165836 0.020716254102147
-0.019980093186310 -0.042611387759835 0.000000000000000 -0.077087274135939
-0.020749978407257 -0.070302494812965 0.000000000000000 -0.112901047087070
-0.027062265110069 -0.176904636646444 0.000000000000000 -1.224153585201943
-0.214173424595498 -1.154798329171894 0.000000000000000 -0.001401929083175
-0.006341516200906 0.007743445284080 -0.004887177694682 0.000000000000000
0.000000000000000 0.009540550012578 0.015867289379308 0.005757566623191
0.023025050161168 0.000000000000000 -0.054089590461714 0.007228913486164
0.038261820641487 0.000000000000000 -0.110747984351785 0.035532546146204
-0.013042859174024 0.000000000000000 -0.353925193431286 0.014228464872161
0.184343850757332 0.000000000000000 0.001250166034226 -0.002658237116920
0.001408071082694 0.000624752533552 0.000000000000000 0.000000000000000
-0.021892730150926 -0.029459103536586 0.166570860337742 1.986819091008636
-0.004725796921353 -0.011421560885481 0.000000000000000 -0.021892730150926
-0.029459103536586 0.166570860337742 1.986819091008636 0.004725796921353
0.011421560885481 0.000000000000000
19 Beta Orbital Energy 0.005200 Occupation 0.000000 Symmetry Bu
-0.001334482728149 -0.002343437389202 0.008323135751404 0.000872110488580
0.000000000000000 0.009330472839699 0.011410117595590 -0.002002170266299
0.000000000000000 -0.001619621006282 0.011514577991202 0.011805404733863
0.000000000000000 -0.052024886506226 -0.087411204007663 -0.096910672621173
0.000000000000000 0.002963368863704 -0.002527428515124 -0.000435940348580
-0.001346175539071 0.000000000000000 0.000000000000000 0.021624496433075
0.035485720751711 0.010491644805076 0.051963307306283 0.000000000000000
-0.111972340005475 0.016967263402804 0.082234063285636 0.000000000000000
-0.340699450056520 0.006130958545328 0.155004678704502 0.000000000000000
-0.468556424843771 0.783567411692187 0.663496050802116 0.000000000000000
0.001638498490206 0.003325594481387 -0.004964092971593 0.011778101481813
0.000000000000000 0.000000000000000 -0.021624496433075 -0.035485720751711
0.010491644805076 0.051963307306283 0.000000000000000 0.111972340005475
0.016967263402804 0.082234063285636 0.000000000000000 0.340699450056520
0.006130958545328 0.155004678704502 0.000000000000000 0.468556424843771
0.783567411692187 0.663496050802116 0.000000000000000 -0.001638498490206
-0.003325594481387 0.004964092971593 -0.011778101481813 0.000000000000000
0.000000000000000 0.001334482728149 0.002343437389202 0.008323135751404
0.000872110488580 0.000000000000000 -0.009330472839699 0.011410117595590
-0.002002170266299 0.000000000000000 0.001619621006282 0.011514577991202
0.011805404733863 0.000000000000000 0.052024886506226 -0.087411204007663
-0.096910672621173 0.000000000000000 -0.002963368863704 0.002527428515124
0.000435940348580 0.001346175539071 0.000000000000000 0.000000000000000
0.013825445264575 0.057636539608773 0.429526140430662 2.616236882668797
-0.010436945799898 -0.015096233510547 0.000000000000000 -0.013825445264575
-0.057636539608773 -0.429526140430662 -2.616236882668797 -0.010436945799898
-0.015096233510547 0.000000000000000
20 Beta Orbital Energy 0.035118 Occupation 0.000000 Symmetry Bu
0.021907670394587 0.036630932576332 -0.000487387927399 0.003059566705196
0.000000000000000 -0.129816124337195 0.002378924638098 -0.000537238407966
0.000000000000000 -0.222751626222155 -0.035352935010450 0.072136640746452
0.000000000000000 -1.361135188618602 -0.095771363174160 0.210002781543703
0.000000000000000 0.000663184138451 -0.000169915420276 -0.000493268718175
0.001599185462274 0.000000000000000 0.000000000000000 -0.004012252376777
-0.005959351494878 -0.012613175992490 0.009886749335015 0.000000000000000
-0.006016275685907 -0.009614323518304 0.006663232588253 0.000000000000000
0.347089289450959 -0.269649225687909 0.228733356129222 0.000000000000000
0.124204078940296 -0.958747143845483 0.590425701099096 0.000000000000000
0.006328193913975 -0.011044669462861 0.004716475548885 0.017433881743141
0.000000000000000 0.000000000000000 0.004012252376777 0.005959351494878
-0.012613175992490 0.009886749335015 0.000000000000000 0.006016275685907
-0.009614323518304 0.006663232588253 0.000000000000000 -0.347089289450959
-0.269649225687909 0.228733356129222 0.000000000000000 -0.124204078940296
-0.958747143845483 0.590425701099096 0.000000000000000 -0.006328193913975
0.011044669462861 -0.004716475548885 -0.017433881743141 0.000000000000000
0.000000000000000 -0.021907670394587 -0.036630932576332 -0.000487387927399
0.003059566705196 0.000000000000000 0.129816124337195 0.002378924638098
-0.000537238407966 0.000000000000000 0.222751626222155 -0.035352935010450
0.072136640746452 0.000000000000000 1.361135188618602 -0.095771363174160
0.210002781543703 0.000000000000000 -0.000663184138451 0.000169915420276
0.000493268718175 -0.001599185462274 0.000000000000000 0.000000000000000
-0.002045394936177 -0.012193637560661 0.003075735029730 -0.190029187226252
-0.010315789030374 0.003253766536416 0.000000000000000 0.002045394936177
0.012193637560661 -0.003075735029730 0.190029187226252 -0.010315789030374
0.003253766536416 0.000000000000000
21 Beta Orbital Energy 0.049082 Occupation 0.000000 Symmetry Au
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.010540500675961 0.000000000000000 0.000000000000000 0.000000000000000
0.024085368567394 0.000000000000000 0.000000000000000 0.000000000000000
-0.027903584691689 0.000000000000000 0.000000000000000 0.000000000000000
0.124127339443911 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.003266991975876 -0.005621206170234 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.072587070786928
0.000000000000000 0.000000000000000 0.000000000000000 0.101409045291614
0.000000000000000 0.000000000000000 0.000000000000000 0.217934071374966
0.000000000000000 0.000000000000000 0.000000000000000 -0.695055202420468
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.006268298689646 0.008734600015840 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.072587070786928 0.000000000000000
0.000000000000000 0.000000000000000 0.101409045291614 0.000000000000000
0.000000000000000 0.000000000000000 0.217934071374966 0.000000000000000
0.000000000000000 0.000000000000000 -0.695055202420468 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 -0.006268298689646
-0.008734600015840 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.010540500675961 0.000000000000000 0.000000000000000
0.000000000000000 0.024085368567394 0.000000000000000 0.000000000000000
0.000000000000000 -0.027903584691689 0.000000000000000 0.000000000000000
0.000000000000000 0.124127339443911 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -0.003266991975876 0.005621206170234
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -0.005285017419895 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 -0.005285017419895
22 Beta Orbital Energy 0.061418 Occupation 0.000000 Symmetry Ag
0.012768959799721 0.021406180672491 0.017070269820375 0.015141422309776
0.000000000000000 -0.076041810476322 0.028694522843122 0.015111277648353
0.000000000000000 -0.165550795635612 -0.020925275513245 0.112511229457457
0.000000000000000 -1.744206957804986 -0.131977087004762 0.218447492983188
0.000000000000000 -0.004231632221065 0.000603686225352 0.003627945995713
0.000508297711153 0.000000000000000 0.000000000000000 -0.002822997319471
-0.003636825127075 -0.048612292285529 -0.019851561829477 0.000000000000000
-0.016503965894784 -0.079179145955643 -0.034106666561535 0.000000000000000
0.471840349588973 -0.260482919407446 0.253227483397162 0.000000000000000
3.092270813587878 -0.238935596033668 1.130079048846359 0.000000000000000
-0.013275125260038 -0.009998405136343 0.023273530396381 0.000948603238826
0.000000000000000 0.000000000000000 -0.002822997319471 -0.003636825127075
0.048612292285529 0.019851561829477 0.000000000000000 -0.016503965894784
0.079179145955643 0.034106666561535 0.000000000000000 0.471840349588973
0.260482919407446 -0.253227483397162 0.000000000000000 3.092270813587878
0.238935596033668 -1.130079048846359 0.000000000000000 -0.013275125260038
-0.009998405136343 0.023273530396381 0.000948603238826 0.000000000000000
0.000000000000000 0.012768959799721 0.021406180672491 -0.017070269820375
-0.015141422309776 0.000000000000000 -0.076041810476322 -0.028694522843122
-0.015111277648353 0.000000000000000 -0.165550795635612 0.020925275513245
-0.112511229457457 0.000000000000000 -1.744206957804986 0.131977087004762
-0.218447492983188 0.000000000000000 -0.004231632221065 0.000603686225352
0.003627945995713 0.000508297711153 0.000000000000000 0.000000000000000
-0.021834255664183 -0.039589948696351 -0.340773554560484 -1.707624990591196
0.007471569947938 0.009575013757035 0.000000000000000 -0.021834255664183
-0.039589948696351 -0.340773554560484 -1.707624990591196 -0.007471569947938
-0.009575013757035 0.000000000000000
23 Beta Orbital Energy 0.084650 Occupation 0.000000 Symmetry Ag
0.003925952797185 0.006716229506670 0.040003442556219 0.022711485789871
0.000000000000000 -0.026326855539274 0.069211116720867 0.037293411795311
0.000000000000000 -0.025837135670042 0.005099870584515 0.035105857495390
0.000000000000000 -0.436494678286965 0.406004536287658 0.182429808231570
0.000000000000000 0.004087856484168 -0.002782038490872 -0.001305817993296
-0.001241009062512 0.000000000000000 0.000000000000000 -0.002668726881854
-0.004023431275746 0.014878459942857 0.009465459857881 0.000000000000000
0.005861188051921 0.020432925377617 0.023147415071328 0.000000000000000
0.205360729948382 0.002521016806232 0.057279997796886 0.000000000000000
2.335347979853805 -2.326673117365120 -0.305737088872293 0.000000000000000
0.002351298126622 0.005472610399171 -0.007823908525794 0.009939415944498
0.000000000000000 0.000000000000000 -0.002668726881854 -0.004023431275746
-0.014878459942857 -0.009465459857881 0.000000000000000 0.005861188051921
-0.020432925377617 -0.023147415071328 0.000000000000000 0.205360729948382
-0.002521016806232 -0.057279997796886 0.000000000000000 2.335347979853805
2.326673117365120 0.305737088872293 0.000000000000000 0.002351298126622
0.005472610399171 -0.007823908525794 0.009939415944498 0.000000000000000
0.000000000000000 0.003925952797185 0.006716229506670 -0.040003442556219
-0.022711485789871 0.000000000000000 -0.026326855539274 -0.069211116720867
-0.037293411795311 0.000000000000000 -0.025837135670042 -0.005099870584515
-0.035105857495390 0.000000000000000 -0.436494678286965 -0.406004536287658
-0.182429808231570 0.000000000000000 0.004087856484168 -0.002782038490872
-0.001305817993296 -0.001241009062512 0.000000000000000 0.000000000000000
0.001633326544105 0.030641728243195 -0.083923202712022 -1.789240324639674
-0.013448987266756 0.003480499094350 0.000000000000000 0.001633326544105
0.030641728243195 -0.083923202712022 -1.789240324639674 0.013448987266756
-0.003480499094350 0.000000000000000
24 Beta Orbital Energy 0.091237 Occupation 0.000000 Symmetry Bg
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
-0.010216316883805 0.000000000000000 0.000000000000000 0.000000000000000
-0.004370800073564 0.000000000000000 0.000000000000000 0.000000000000000
-0.082378055799576 0.000000000000000 0.000000000000000 0.000000000000000
0.183002313934845 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.006194256354327 -0.005830984313141 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.093865435597582
0.000000000000000 0.000000000000000 0.000000000000000 0.137413582231982
0.000000000000000 0.000000000000000 0.000000000000000 0.321708213640676
0.000000000000000 0.000000000000000 0.000000000000000 -2.109695532217289
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
-0.003142473396894 0.007852637005545 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -0.093865435597582 0.000000000000000
0.000000000000000 0.000000000000000 -0.137413582231982 0.000000000000000
0.000000000000000 0.000000000000000 -0.321708213640676 0.000000000000000
0.000000000000000 0.000000000000000 2.109695532217289 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 -0.003142473396894
0.007852637005545 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.010216316883805 0.000000000000000 0.000000000000000
0.000000000000000 0.004370800073564 0.000000000000000 0.000000000000000
0.000000000000000 0.082378055799576 0.000000000000000 0.000000000000000
0.000000000000000 -0.183002313934845 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.006194256354327 -0.005830984313141
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -0.001962395740821 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.001962395740821
25 Beta Orbital Energy 0.099583 Occupation 0.000000 Symmetry Ag
-0.002740721274752 -0.004534637687509 -0.011207299971431 0.011233322529608
0.000000000000000 0.013184600272883 -0.017924171499314 0.020869146360942
0.000000000000000 0.020054811272185 0.000690045605820 -0.024199979092981
0.000000000000000 -0.120088133089051 -0.187918319483425 0.349360675948269
0.000000000000000 0.001283974788713 -0.004624041420523 0.003340066631809
0.001541540048372 0.000000000000000 0.000000000000000 0.017475137152295
0.029926184298845 0.015748565218317 0.024002794975321 0.000000000000000
-0.121634339006629 0.049406475025416 0.045587474528085 0.000000000000000
-0.132297751185595 -0.065905784602451 0.030511182971103 0.000000000000000
4.915339349464727 -0.564464018618020 -4.141860948569205 0.000000000000000
-0.008448305416101 -0.013705082400022 0.022153387816123 -0.004076530330555
0.000000000000000 0.000000000000000 0.017475137152295 0.029926184298845
-0.015748565218317 -0.024002794975321 0.000000000000000 -0.121634339006629
-0.049406475025416 -0.045587474528085 0.000000000000000 -0.132297751185595
0.065905784602451 -0.030511182971103 0.000000000000000 4.915339349464727
0.564464018618020 4.141860948569205 0.000000000000000 -0.008448305416101
-0.013705082400022 0.022153387816123 -0.004076530330555 0.000000000000000
0.000000000000000 -0.002740721274752 -0.004534637687509 0.011207299971431
-0.011233322529608 0.000000000000000 0.013184600272883 0.017924171499314
-0.020869146360942 0.000000000000000 0.020054811272185 -0.000690045605820
0.024199979092981 0.000000000000000 -0.120088133089051 0.187918319483425
-0.349360675948269 0.000000000000000 0.001283974788713 -0.004624041420523
0.003340066631809 0.001541540048372 0.000000000000000 0.000000000000000
-0.025589267683190 0.092547559986482 -1.196083265763278 -3.959378100895021
-0.005195041205981 -0.004237581624464 0.000000000000000 -0.025589267683190
0.092547559986482 -1.196083265763278 -3.959378100895021 0.005195041205981
0.004237581624464 0.000000000000000
&
$SCHRODINGER/jaguar run -jobname=opt_deltascf_0001 opt-deltascf-0001.in