2697 lines
197 KiB
Plaintext
2697 lines
197 KiB
Plaintext
210 significant shell pairs computed in 0.000139 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.460435 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 2
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Number of spin-down electron 0
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.9448630627
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------------------
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Nuclear repulsion energy = 1.0583544214
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
|
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
|
||
Exponents Contraction
|
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0.2920000000 1.0000000000
|
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d-type shell with K = 1
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Exponents Contraction
|
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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|
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Scaling integrals by 1.0000000000000000
|
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|
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Total CPU time for reading integrals = 1.169 seconds
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|
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|
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Lowdin orthogonalization
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.5256886693 | -0.7572839291 | 1.000000 |
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| 2 | -0.5665795965 | -0.6759340552 | 0.016765 |
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||
| 3 | -0.5718255413 | -0.6532039502 | 0.008128 |
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||
| 4 | -0.5729094075 | -0.6457426316 | 0.005383 |
|
||
| 5 | -0.5731901951 | -0.6428682612 | 0.003182 |
|
||
| 6 | -0.5732785498 | -0.6416236459 | 0.001955 |
|
||
| 7 | -0.5733150269 | -0.6410450073 | 0.001335 |
|
||
| 8 | -0.5733348604 | -0.6407649550 | 0.001028 |
|
||
| 9 | -0.5733476919 | -0.6406261399 | 0.000822 |
|
||
| 10 | -0.5733566607 | -0.6405561503 | 0.000688 |
|
||
| 11 | -0.5733631115 | -0.6405203022 | 0.000582 |
|
||
| 12 | -0.5733677969 | -0.6405016130 | 0.000495 |
|
||
| 13 | -0.5733712110 | -0.6404916561 | 0.000421 |
|
||
| 14 | -0.5733737014 | -0.6404862082 | 0.000359 |
|
||
| 15 | -0.5733755185 | -0.6404831312 | 0.000307 |
|
||
| 16 | -0.5733768445 | -0.6404813304 | 0.000262 |
|
||
| 17 | -0.5733778121 | -0.6404802361 | 0.000224 |
|
||
| 18 | -0.5733785182 | -0.6404795464 | 0.000191 |
|
||
| 19 | -0.5733790334 | -0.6404790969 | 0.000164 |
|
||
| 20 | -0.5733794094 | -0.6404787956 | 0.000140 |
|
||
| 21 | -0.5733796838 | -0.6404785889 | 0.000119 |
|
||
| 22 | -0.5733798840 | -0.6404784445 | 0.000102 |
|
||
| 23 | -0.5733800302 | -0.6404783424 | 0.000087 |
|
||
| 24 | -0.5733801368 | -0.6404782695 | 0.000074 |
|
||
| 25 | -0.5733802146 | -0.6404782171 | 0.000064 |
|
||
| 26 | -0.5733802714 | -0.6404781793 | 0.000054 |
|
||
| 27 | -0.5733803128 | -0.6404781518 | 0.000046 |
|
||
| 28 | -0.5733803430 | -0.6404781319 | 0.000040 |
|
||
| 29 | -0.5733803651 | -0.6404781174 | 0.000034 |
|
||
| 30 | -0.5733803812 | -0.6404781069 | 0.000029 |
|
||
| 31 | -0.5733803929 | -0.6404780992 | 0.000025 |
|
||
| 32 | -0.5733804015 | -0.6404780936 | 0.000021 |
|
||
| 33 | -0.5733804078 | -0.6404780895 | 0.000018 |
|
||
| 34 | -0.5733804123 | -0.6404780865 | 0.000015 |
|
||
| 35 | -0.5733804157 | -0.6404780843 | 0.000013 |
|
||
| 36 | -0.5733804181 | -0.6404780828 | 0.000011 |
|
||
| 37 | -0.5733804199 | -0.6404780816 | 0.000010 |
|
||
| 38 | -0.5733804212 | -0.6404780808 | 0.000008 |
|
||
| 39 | -0.5733804221 | -0.6404780801 | 0.000007 |
|
||
| 40 | -0.5733804228 | -0.6404780797 | 0.000006 |
|
||
| 41 | -0.5733804233 | -0.6404780794 | 0.000005 |
|
||
| 42 | -0.5733804237 | -0.6404780791 | 0.000004 |
|
||
| 43 | -0.5733804239 | -0.6404780790 | 0.000004 |
|
||
| 44 | -0.5733804241 | -0.6404780788 | 0.000003 |
|
||
| 45 | -0.5733804243 | -0.6404780787 | 0.000003 |
|
||
| 46 | -0.5733804244 | -0.6404780787 | 0.000002 |
|
||
| 47 | -0.5733804244 | -0.6404780786 | 0.000002 |
|
||
| 48 | -0.5733804245 | -0.6404780786 | 0.000002 |
|
||
| 49 | -0.5733804245 | -0.6404780786 | 0.000001 |
|
||
| 50 | -0.5733804246 | -0.6404780785 | 0.000001 |
|
||
| 51 | -0.5733804246 | -0.6404780785 | 0.000001 |
|
||
| 52 | -0.5733804246 | -0.6404780785 | 0.000001 |
|
||
| 53 | -0.5733804246 | -0.6404780785 | 0.000001 |
|
||
| 54 | -0.5733804246 | -0.6404780785 | 0.000001 |
|
||
| 55 | -0.5733804246 | -0.6404780785 | 0.000001 |
|
||
| 56 | -0.5733804246 | -0.6404780785 | 0.000000 |
|
||
| 57 | -0.5733804246 | -0.6404780785 | 0.000000 |
|
||
| 58 | -0.5733804246 | -0.6404780785 | 0.000000 |
|
||
| 59 | -0.5733804246 | -0.6404780785 | 0.000000 |
|
||
| 60 | -0.5733804246 | -0.6404780785 | 0.000000 |
|
||
| 61 | -0.5733804246 | -0.6404780785 | 0.000000 |
|
||
| 62 | -0.5733804246 | -0.6404780785 | 0.000000 |
|
||
| 63 | -0.5733804246 | -0.6404780785 | 0.000000 |
|
||
| 64 | -0.5733804246 | -0.6404780785 | 0.000000 |
|
||
| 65 | -0.5733804246 | -0.6404780785 | 0.000000 |
|
||
| 66 | -0.5733804246 | -0.6404780785 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.9880467290 au
|
||
One-electron a energy: -1.9880467290 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.2980944184 au
|
||
Kinetic a energy: 1.2980944184 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -3.2861411473 au
|
||
Potential a energy: -3.2861411473 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.3563118829 au
|
||
Two-electron aa energy: 0.3563118829 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9967899614 au
|
||
Hartree aa energy: 0.9967899614 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6404780785 au
|
||
Exchange a energy: -0.6404780785 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.6317348460 au
|
||
Nuclear repulsion: 1.0583544214 au
|
||
UHF energy: -0.5733804246 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -4.245393 eV
|
||
UHF LUMO a energy: 2.957410 eV
|
||
UHF HOMOa-LUMOa gap: 7.202802 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: -6.666607 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 -0.000000 -0.000031 0.000031
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -1.20486731 -0.35973698 0.10564986 0.00000000 0.00000000
|
||
2 0.03227525 0.03024335 0.01450491 0.00000000 0.00000000
|
||
3 0.41860859 1.08278376 1.01709586 0.00000000 0.00000000
|
||
4 0.33516700 -2.84572652 -0.99896922 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.02431176 0.37170513
|
||
6 0.00000000 0.00000000 0.00000000 0.37170513 0.02431176
|
||
7 -0.01803103 0.03385330 -0.02255684 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.08561850 -1.30903047
|
||
9 0.00000000 0.00000000 0.00000000 -1.30903047 -0.08561850
|
||
10 0.00280303 -0.00299473 0.06685375 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.04847045 0.74106985
|
||
12 0.00000000 0.00000000 0.00000000 0.74106985 0.04847045
|
||
13 0.01483682 0.29549263 -0.03391775 0.00000000 0.00000000
|
||
14 0.00034817 -0.00614898 -0.01641998 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00004234 -0.00064741
|
||
17 0.00034817 -0.00614898 -0.01641998 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00064741 -0.00004234
|
||
19 -0.00691751 0.00443931 -0.03873619 0.00000000 0.00000000
|
||
20 -0.00795433 -0.04945417 -0.14001852 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00111273 0.01701263
|
||
23 -0.00795433 -0.04945417 -0.14001852 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.01701263 0.00111273
|
||
25 0.00066189 -0.02375955 -0.22228707 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -0.03538927 0.54107039
|
||
27 0.00000000 0.00000000 0.00000000 0.24197404 0.01582656
|
||
28 -0.00308239 0.00750689 -0.01678050 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.01582656 0.24197404
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.01620341 0.24773560
|
||
32 0.00000000 0.00000000 0.00000000 0.54107039 0.03538927
|
||
33 -0.00308239 0.00750689 -0.01678050 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.24773560 0.01620341
|
||
35 -0.00992856 0.02624881 -0.07386450 0.00000000 0.00000000
|
||
36 -1.20486661 0.35973569 0.10565205 0.00000000 0.00000000
|
||
37 0.03227547 -0.03024364 0.01450357 0.00000000 0.00000000
|
||
38 0.41860830 -1.08278887 1.01707225 0.00000000 0.00000000
|
||
39 0.33516643 2.84573326 -0.99894008 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.02431175 0.37170497
|
||
41 0.00000000 0.00000000 0.00000000 0.37170497 0.02431175
|
||
42 0.01803107 0.03385319 0.02255716 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.08561848 -1.30903016
|
||
44 0.00000000 0.00000000 0.00000000 -1.30903016 -0.08561848
|
||
45 -0.00280301 -0.00299432 -0.06685325 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.04847034 0.74106820
|
||
47 0.00000000 0.00000000 0.00000000 0.74106820 0.04847034
|
||
48 -0.01483665 0.29549221 0.03392229 0.00000000 0.00000000
|
||
49 0.00034818 0.00614906 -0.01641986 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00004235 0.00064743
|
||
52 0.00034818 0.00614906 -0.01641986 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00064743 0.00004235
|
||
54 -0.00691752 -0.00443913 -0.03873625 0.00000000 0.00000000
|
||
55 -0.00795427 0.04945482 -0.14001769 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00111272 -0.01701242
|
||
58 -0.00795427 0.04945482 -0.14001769 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.01701242 -0.00111272
|
||
60 0.00066192 0.02376069 -0.22228671 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -0.03538926 0.54107019
|
||
62 0.00000000 0.00000000 0.00000000 0.24197394 0.01582656
|
||
63 0.00308240 0.00750680 0.01678051 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.01582656 0.24197394
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.01620340 0.24773548
|
||
67 0.00000000 0.00000000 0.00000000 0.54107019 0.03538926
|
||
68 0.00308240 0.00750680 0.01678051 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.24773548 0.01620340
|
||
70 0.00992858 0.02624842 0.07386470 0.00000000 0.00000000
|
||
6 7 8 9 10
|
||
1 -0.08900234 0.42983507 0.00000000 0.00000000 -1.64189839
|
||
2 -1.20285749 -0.57201447 0.00000000 0.00000000 -0.57091731
|
||
3 -12.56163350 -1.77090833 0.00000000 0.00000000 3.68292386
|
||
4 5.50312905 0.58491662 0.00000000 0.00000000 -0.25462875
|
||
5 0.00000000 0.00000000 -0.34546882 0.00726347 0.00000000
|
||
6 0.00000000 0.00000000 -0.00726347 -0.34546882 0.00000000
|
||
7 -0.06365464 0.23924967 0.00000000 0.00000000 -0.01183312
|
||
8 0.00000000 0.00000000 0.20149297 -0.00423638 0.00000000
|
||
9 0.00000000 0.00000000 0.00423638 0.20149297 0.00000000
|
||
10 -0.55487932 -0.58670570 0.00000000 0.00000000 -0.10411296
|
||
11 0.00000000 0.00000000 -3.14498106 0.06612315 0.00000000
|
||
12 0.00000000 0.00000000 -0.06612315 -3.14498106 0.00000000
|
||
13 -2.18995610 2.27821767 0.00000000 0.00000000 1.00906980
|
||
14 0.05126163 0.02579673 0.00000000 0.00000000 -0.04314607
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.06642231 0.00139653 0.00000000
|
||
17 0.05126163 0.02579673 0.00000000 0.00000000 -0.04314607
|
||
18 0.00000000 0.00000000 -0.00139653 -0.06642231 0.00000000
|
||
19 -0.02599739 0.06357223 0.00000000 0.00000000 -0.14063527
|
||
20 0.33311406 0.04962032 0.00000000 0.00000000 -0.64781559
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.69825753 0.01468085 0.00000000
|
||
23 0.33311406 0.04962032 0.00000000 0.00000000 -0.64781559
|
||
24 0.00000000 0.00000000 -0.01468085 -0.69825753 0.00000000
|
||
25 0.05610849 0.78242090 0.00000000 0.00000000 -0.63272299
|
||
26 0.00000000 0.00000000 -0.41393439 0.00870296 0.00000000
|
||
27 0.00000000 0.00000000 -0.00389208 -0.18511709 0.00000000
|
||
28 0.03068624 0.14302659 0.00000000 0.00000000 0.00252980
|
||
29 0.00000000 0.00000000 -0.18511709 0.00389208 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.29167358 0.00613243 0.00000000
|
||
32 0.00000000 0.00000000 -0.00870296 -0.41393439 0.00000000
|
||
33 0.03068624 0.14302659 0.00000000 0.00000000 0.00252980
|
||
34 0.00000000 0.00000000 -0.00613243 -0.29167358 0.00000000
|
||
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||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 1.38289562 -3.27166935 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -1.17152573 3.31354429 3.03368167
|
||
18 3.27166935 1.38289562 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 1.59848884 1.79512697 4.88083876
|
||
20 0.00000000 0.00000000 10.41146081 2.41779009 2.57920975
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.84863637 -2.00771307 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 10.41146081 2.41779009 2.57920975
|
||
24 2.00771307 0.84863637 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 25.07972455 0.87504785 2.96479028
|
||
26 0.23706307 -0.56084637 0.00000000 0.00000000 0.00000000
|
||
27 0.25081812 0.10601783 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -15.97162560 -0.34260049 -0.27187408
|
||
29 0.10601783 -0.25081812 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.83278318 -1.97020741 0.00000000 0.00000000 0.00000000
|
||
32 0.56084637 0.23706307 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -15.97162560 -0.34260049 -0.27187408
|
||
34 1.97020741 0.83278318 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -33.39178484 -2.21894803 0.46042098
|
||
36 0.00000000 0.00000000 -6.77473089 59.05127827 -70.88788373
|
||
37 0.00000000 0.00000000 -125.91555826 -24.37121486 26.30575610
|
||
38 0.00000000 0.00000000 -10.01337050 -32.07652070 35.64233847
|
||
39 0.00000000 0.00000000 0.06600629 -17.16618510 19.92328442
|
||
40 -1.32690064 3.13919583 0.00000000 0.00000000 0.00000000
|
||
41 -3.13919583 -1.32690064 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -22.02360415 0.67353463 2.62216383
|
||
43 -1.35608279 3.20823527 0.00000000 0.00000000 0.00000000
|
||
44 -3.20823527 -1.35608279 -0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -0.00000000 124.54986716 -1.05390469 0.72931298
|
||
46 -0.46566942 1.10168572 0.00000000 0.00000000 0.00000000
|
||
47 -1.10168572 -0.46566942 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 7.98773306 1.04824771 1.21916780
|
||
49 0.00000000 0.00000000 1.17152573 3.31354438 -3.03368163
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 1.38289563 -3.27166938 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 1.17152573 3.31354438 -3.03368163
|
||
53 3.27166938 1.38289563 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -1.59848878 1.79512705 -4.88083875
|
||
55 0.00000000 0.00000000 -10.41146076 2.41779014 -2.57920972
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.84863638 -2.00771309 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -10.41146076 2.41779014 -2.57920972
|
||
59 2.00771309 0.84863638 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -25.07972461 0.87504776 -2.96479028
|
||
61 -0.23706307 0.56084637 0.00000000 0.00000000 0.00000000
|
||
62 -0.25081812 -0.10601783 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -15.97162570 0.34260045 -0.27187406
|
||
64 -0.10601783 0.25081812 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.83278321 1.97020750 0.00000000 0.00000000 0.00000000
|
||
67 -0.56084637 -0.23706307 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -15.97162570 0.34260045 -0.27187406
|
||
69 -1.97020750 -0.83278321 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -33.39178507 2.21894797 0.46042107
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.93746521 -0.28421701 -0.17718505 0.00000000 0.00000000
|
||
2 -0.07702662 -0.02632618 -0.03948210 0.00000000 0.00000000
|
||
3 -0.26612876 2.70070069 -1.29027827 0.00000000 0.00000000
|
||
4 -0.13706770 -4.32078009 1.10921277 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.01139616 -0.40733453
|
||
6 0.00000000 0.00000000 0.00000000 0.40733453 0.01139616
|
||
7 0.01305158 0.05146188 0.04874563 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -0.04119116 1.47230103
|
||
9 0.00000000 0.00000000 0.00000000 -1.47230103 -0.04119116
|
||
10 -0.01396888 -0.00128365 -0.12511930 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.02179107 -0.77888108
|
||
12 0.00000000 0.00000000 0.00000000 0.77888108 0.02179107
|
||
13 0.04248584 0.36067279 0.24585396 0.00000000 0.00000000
|
||
14 0.00187137 -0.01983844 0.01908394 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00005813 0.00207789
|
||
17 0.00187137 -0.01983844 0.01908394 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00207789 -0.00005813
|
||
19 0.00398843 0.00693051 0.04858611 0.00000000 0.00000000
|
||
20 0.00348416 -0.16809875 0.15766951 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00073794 -0.02637632
|
||
23 0.00348416 -0.16809875 0.15766951 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.02637632 0.00073794
|
||
25 0.00260660 -0.12423555 0.32202508 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.01672054 -0.59764457
|
||
27 0.00000000 0.00000000 0.00000000 0.26727478 0.00747765
|
||
28 0.00400539 0.00130049 0.03213037 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00747765 -0.26727478
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00773038 -0.27630804
|
||
32 0.00000000 0.00000000 0.00000000 0.59764457 0.01672054
|
||
33 0.00400539 0.00130049 0.03213037 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.27630804 0.00773038
|
||
35 0.00953742 0.03148239 0.12670223 0.00000000 0.00000000
|
||
36 0.93746514 0.28422364 -0.17717497 0.00000000 0.00000000
|
||
37 -0.07702692 0.02632654 -0.03948292 0.00000000 0.00000000
|
||
38 -0.26613099 -2.70065687 -1.29037846 0.00000000 0.00000000
|
||
39 -0.13706969 4.32074220 1.10936082 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.01139615 -0.40733392
|
||
41 0.00000000 0.00000000 0.00000000 0.40733392 0.01139615
|
||
42 -0.01305160 0.05146326 -0.04874379 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -0.04119114 1.47230042
|
||
44 0.00000000 0.00000000 0.00000000 -1.47230042 -0.04119114
|
||
45 0.01396909 -0.00128720 0.12511977 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.02179091 -0.77887544
|
||
47 0.00000000 0.00000000 0.00000000 0.77887544 0.02179091
|
||
48 -0.04248545 0.36067826 -0.24583936 0.00000000 0.00000000
|
||
49 0.00187137 0.01983780 0.01908465 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00005814 -0.00207799
|
||
52 0.00187137 0.01983780 0.01908465 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00207799 0.00005814
|
||
54 0.00398842 -0.00693216 0.04858586 0.00000000 0.00000000
|
||
55 0.00348414 0.16809310 0.15767535 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00073791 0.02637519
|
||
58 0.00348414 0.16809310 0.15767535 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.02637519 -0.00073791
|
||
60 0.00260652 0.12422527 0.32202910 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.01672052 -0.59764382
|
||
62 0.00000000 0.00000000 0.00000000 0.26727444 0.00747764
|
||
63 -0.00400541 0.00130141 -0.03213031 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00747764 -0.26727444
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00773037 -0.27630753
|
||
67 0.00000000 0.00000000 0.00000000 0.59764382 0.01672052
|
||
68 -0.00400541 0.00130141 -0.03213031 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.27630753 0.00773037
|
||
70 -0.00953745 0.03148619 -0.12670108 0.00000000 0.00000000
|
||
6 7 8 9 10
|
||
1 0.01139563 0.00000000 0.00000000 -0.27373526 -1.80472158
|
||
2 1.72803259 0.00000000 0.00000000 0.70171133 -0.48591001
|
||
3 16.34051059 0.00000000 0.00000000 1.27204438 3.96503972
|
||
4 -4.71348757 0.00000000 0.00000000 -0.44321991 -0.25537543
|
||
5 0.00000000 0.33766976 -0.01578176 0.00000000 0.00000000
|
||
6 0.00000000 -0.01578176 -0.33766976 0.00000000 0.00000000
|
||
7 0.06939076 0.00000000 0.00000000 -0.22590540 -0.05359086
|
||
8 0.00000000 -0.11105350 0.00519034 0.00000000 0.00000000
|
||
9 0.00000000 0.00519034 0.11105350 0.00000000 0.00000000
|
||
10 0.80754911 0.00000000 0.00000000 0.55043162 0.01594003
|
||
11 0.00000000 3.19669943 -0.14940497 0.00000000 0.00000000
|
||
12 0.00000000 -0.14940497 -3.19669943 0.00000000 0.00000000
|
||
13 3.10222822 0.00000000 0.00000000 -2.43633447 0.71076109
|
||
14 -0.05859103 0.00000000 0.00000000 -0.02219665 -0.05010094
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.07118963 -0.00332721 0.00000000 0.00000000
|
||
17 -0.05859103 0.00000000 0.00000000 -0.02219665 -0.05010094
|
||
18 0.00000000 -0.00332721 -0.07118963 0.00000000 0.00000000
|
||
19 0.03661038 0.00000000 0.00000000 -0.04957466 -0.15396454
|
||
20 -0.35499635 0.00000000 0.00000000 0.03211976 -0.68696526
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.74763171 -0.03494226 0.00000000 0.00000000
|
||
23 -0.35499635 0.00000000 0.00000000 0.03211976 -0.68696526
|
||
24 0.00000000 -0.03494226 -0.74763171 0.00000000 0.00000000
|
||
25 0.01986768 0.00000000 0.00000000 -0.76554411 -0.77121537
|
||
26 0.00000000 0.39932225 -0.01866323 0.00000000 0.00000000
|
||
27 0.00000000 -0.00834645 -0.17858234 0.00000000 0.00000000
|
||
28 -0.04127805 0.00000000 0.00000000 -0.13665546 -0.02387392
|
||
29 0.00000000 0.17858234 -0.00834645 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.29154526 -0.01362603 0.00000000 0.00000000
|
||
32 0.00000000 -0.01866323 -0.39932225 0.00000000 0.00000000
|
||
33 -0.04127805 0.00000000 0.00000000 -0.13665546 -0.02387392
|
||
34 0.00000000 -0.01362603 -0.29154526 0.00000000 0.00000000
|
||
35 -0.00202604 0.00000000 0.00000000 -0.43651075 -0.17745512
|
||
36 -0.01139854 0.00000000 0.00000000 -0.27373370 -1.80472121
|
||
37 -1.72803187 0.00000000 0.00000000 0.70174845 -0.48593255
|
||
38 -16.34050471 0.00000000 0.00000000 1.27222047 3.96492745
|
||
39 4.71348702 0.00000000 0.00000000 -0.44322809 -0.25537553
|
||
40 0.00000000 -0.33767002 0.01578177 0.00000000 0.00000000
|
||
41 0.00000000 0.01578177 0.33767002 0.00000000 0.00000000
|
||
42 0.06939111 0.00000000 0.00000000 0.22590534 0.05359089
|
||
43 0.00000000 0.11105463 -0.00519039 0.00000000 0.00000000
|
||
44 0.00000000 -0.00519039 -0.11105463 0.00000000 0.00000000
|
||
45 0.80754839 0.00000000 0.00000000 -0.55044389 -0.01593231
|
||
46 0.00000000 -3.19670059 0.14940503 0.00000000 0.00000000
|
||
47 0.00000000 0.14940503 3.19670059 0.00000000 0.00000000
|
||
48 3.10223211 0.00000000 0.00000000 2.43628572 -0.71072887
|
||
49 0.05859095 0.00000000 0.00000000 -0.02219676 -0.05010089
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.07118959 -0.00332721 0.00000000 0.00000000
|
||
52 0.05859095 0.00000000 0.00000000 -0.02219676 -0.05010089
|
||
53 0.00000000 -0.00332721 -0.07118959 0.00000000 0.00000000
|
||
54 -0.03661059 0.00000000 0.00000000 -0.04957437 -0.15396473
|
||
55 0.35499581 0.00000000 0.00000000 0.03212193 -0.68696661
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.74763212 -0.03494228 0.00000000 0.00000000
|
||
58 0.35499581 0.00000000 0.00000000 0.03212193 -0.68696661
|
||
59 0.00000000 -0.03494228 -0.74763212 0.00000000 0.00000000
|
||
60 -0.01986939 0.00000000 0.00000000 -0.76553645 -0.77122012
|
||
61 0.00000000 -0.39932260 0.01866324 0.00000000 0.00000000
|
||
62 0.00000000 0.00834646 0.17858250 0.00000000 0.00000000
|
||
63 -0.04127786 0.00000000 0.00000000 0.13665553 0.02387388
|
||
64 0.00000000 -0.17858250 0.00834646 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.29154556 0.01362604 0.00000000 0.00000000
|
||
67 0.00000000 0.01866324 0.39932260 0.00000000 0.00000000
|
||
68 -0.04127786 0.00000000 0.00000000 0.13665553 0.02387388
|
||
69 0.00000000 0.01362604 0.29154556 0.00000000 0.00000000
|
||
70 -0.00202532 0.00000000 0.00000000 0.43651070 0.17745513
|
||
11 12 13 14 15
|
||
1 -0.35563554 1.60742538 0.00000000 0.00000000 0.00000000
|
||
2 16.24901657 8.11322823 0.00000000 0.00000000 0.00000000
|
||
3 74.79193607 18.04172305 0.00000000 0.00000000 0.00000000
|
||
4 -2.80806357 1.81846092 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.03360122 1.24184909 0.00000000
|
||
6 0.00000000 0.00000000 -1.24184909 -0.03360122 0.00000000
|
||
7 0.10207704 -0.16775575 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.12977988 -4.79646407 0.00000000
|
||
9 0.00000000 0.00000000 4.79646407 0.12977988 0.00000000
|
||
10 5.73857266 1.95009404 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.02430205 0.89816606 0.00000000
|
||
12 0.00000000 0.00000000 -0.89816606 -0.02430205 0.00000000
|
||
13 20.68429274 7.45489132 0.00000000 0.00000000 0.00000000
|
||
14 -0.09316129 0.09661842 0.00000000 0.00000000 0.07383811
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00002891
|
||
16 0.00000000 0.00000000 0.00016033 -0.00592567 0.00000000
|
||
17 -0.09316129 0.09661842 0.00000000 0.00000000 -0.07383811
|
||
18 0.00000000 0.00000000 0.00592567 0.00016033 0.00000000
|
||
19 0.15766693 -0.00592146 0.00000000 0.00000000 0.00000000
|
||
20 0.53564614 1.60646102 0.00000000 0.00000000 -0.50315867
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019698
|
||
22 0.00000000 0.00000000 -0.00078261 0.02892423 0.00000000
|
||
23 0.53564614 1.60646102 0.00000000 0.00000000 0.50315867
|
||
24 0.00000000 0.00000000 -0.02892423 -0.00078261 0.00000000
|
||
25 3.07277933 2.42541801 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -0.05070681 1.87404542 0.00000000
|
||
27 0.00000000 0.00000000 -0.83809859 -0.02267678 0.00000000
|
||
28 -0.06528730 0.07769067 0.00000000 0.00000000 0.01055957
|
||
29 0.00000000 0.00000000 -0.02267678 0.83809859 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000413
|
||
31 0.00000000 0.00000000 -0.02339349 0.86458736 0.00000000
|
||
32 0.00000000 0.00000000 -1.87404542 -0.05070681 0.00000000
|
||
33 -0.06528730 0.07769067 0.00000000 0.00000000 -0.01055957
|
||
34 0.00000000 0.00000000 -0.86458736 -0.02339349 0.00000000
|
||
35 0.01493537 0.02979108 0.00000000 0.00000000 0.00000000
|
||
36 0.35563797 -1.60742583 0.00000000 0.00000000 0.00000000
|
||
37 -16.24901228 -8.11322722 0.00000000 0.00000000 0.00000000
|
||
38 -74.79193988 -18.04172293 0.00000000 0.00000000 0.00000000
|
||
39 2.80806301 -1.81846096 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.03360121 1.24184867 0.00000000
|
||
41 0.00000000 0.00000000 -1.24184867 -0.03360121 0.00000000
|
||
42 0.10207652 -0.16775658 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.12977989 -4.79646425 0.00000000
|
||
44 0.00000000 0.00000000 4.79646425 0.12977989 0.00000000
|
||
45 5.73857545 1.95009752 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.02430201 0.89816487 0.00000000
|
||
47 0.00000000 0.00000000 -0.89816487 -0.02430201 0.00000000
|
||
48 20.68429898 7.45489263 0.00000000 0.00000000 0.00000000
|
||
49 0.09316126 -0.09661842 0.00000000 0.00000000 0.07383811
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00002891
|
||
51 0.00000000 0.00000000 -0.00016034 0.00592577 0.00000000
|
||
52 0.09316126 -0.09661842 0.00000000 0.00000000 -0.07383811
|
||
53 0.00000000 0.00000000 -0.00592577 -0.00016034 0.00000000
|
||
54 -0.15766696 0.00592143 0.00000000 0.00000000 0.00000000
|
||
55 -0.53564496 -1.60646068 0.00000000 0.00000000 -0.50315754
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019698
|
||
57 0.00000000 0.00000000 0.00078258 -0.02892294 0.00000000
|
||
58 -0.53564496 -1.60646068 0.00000000 0.00000000 0.50315754
|
||
59 0.00000000 0.00000000 0.02892294 0.00078258 0.00000000
|
||
60 -3.07278133 -2.42541833 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -0.05070680 1.87404494 0.00000000
|
||
62 0.00000000 0.00000000 -0.83809838 -0.02267677 0.00000000
|
||
63 -0.06528763 0.07769015 0.00000000 0.00000000 -0.01055975
|
||
64 0.00000000 0.00000000 -0.02267677 0.83809838 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000413
|
||
66 0.00000000 0.00000000 -0.02339348 0.86458698 0.00000000
|
||
67 0.00000000 0.00000000 -1.87404494 -0.05070680 0.00000000
|
||
68 -0.06528763 0.07769015 0.00000000 0.00000000 0.01055975
|
||
69 0.00000000 0.00000000 -0.86458698 -0.02339348 0.00000000
|
||
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60 0.00000000 -2.15678302 -9.48515785 0.00000000 0.00000000
|
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61 0.00000000 0.00000000 0.00000000 -0.60937183 3.38770341
|
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62 0.00000000 0.00000000 0.00000000 -1.51502702 -0.27251937
|
||
63 0.35093023 -0.68270433 -2.91824929 0.00000000 0.00000000
|
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64 0.00000000 0.00000000 0.00000000 -0.27251937 1.51502702
|
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65 0.00049114 0.00000000 0.00000000 0.00000000 0.00000000
|
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66 0.00000000 0.00000000 0.00000000 -0.17383170 0.96638903
|
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67 0.00000000 0.00000000 0.00000000 -3.38770341 -0.60937183
|
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68 -0.35093023 -0.68270433 -2.91824929 0.00000000 0.00000000
|
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69 0.00000000 0.00000000 0.00000000 -0.96638903 -0.17383170
|
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70 0.00000000 -0.33581955 -9.10080630 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
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|
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2 2.03715025 -0.00000000 0.00000000 0.00000000 0.00000000
|
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3 -2.14877381 -0.00000000 0.00000000 0.00000000 0.00000000
|
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4 -0.53423650 0.00000000 0.00000000 0.00000000 0.00000000
|
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5 0.00000000 -3.79134845 -0.09559347 0.26664161 0.87502601
|
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6 0.00000000 0.09559347 -3.79134845 0.87502601 -0.26664161
|
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7 3.45509639 0.00000000 0.00000000 0.00000000 0.00000000
|
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8 0.00000000 17.59350968 0.44359538 0.39796652 1.30598918
|
||
9 0.00000000 -0.44359538 17.59350968 1.30598918 -0.39796652
|
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10 -15.72369215 -0.00000000 0.00000000 0.00000000 0.00000000
|
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11 0.00000000 -0.69391366 -0.01749605 -0.03243667 -0.10644598
|
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12 0.00000000 0.01749605 -0.69391366 -0.10644598 0.03243667
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13 0.02167434 0.00000000 0.00000000 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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16 0.00000000 -0.35539254 -0.00896072 -0.18798737 -0.61690986
|
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17 -0.14530252 0.00000000 0.00000000 0.00000000 0.00000000
|
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18 0.00000000 0.00896072 -0.35539254 -0.61690986 0.18798737
|
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19 0.48780277 0.00000000 0.00000000 0.00000000 0.00000000
|
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20 0.75136952 0.00000000 0.00000000 0.00000000 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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22 0.00000000 1.53001104 0.03857706 -0.14221190 -0.46669053
|
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23 0.75136952 0.00000000 0.00000000 0.00000000 0.00000000
|
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24 0.00000000 -0.03857706 1.53001104 -0.46669053 0.14221190
|
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25 -2.38184987 0.00000000 0.00000000 0.00000000 0.00000000
|
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26 0.00000000 -7.57954424 -0.19110745 -0.07773012 -0.25508350
|
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27 0.00000000 0.08546585 -3.38967523 -0.11407681 0.03476197
|
||
28 3.18854939 0.00000000 0.00000000 0.00000000 0.00000000
|
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29 0.00000000 -3.38967523 -0.08546585 -0.03476197 -0.11407681
|
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 -3.09546598 -0.07804778 -0.48241814 -1.58313034
|
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32 0.00000000 0.19110745 -7.57954424 -0.25508350 0.07773012
|
||
33 3.18854939 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.07804778 -3.09546598 -1.58313034 0.48241814
|
||
35 6.15267189 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 2.33084127 0.00000000 0.00000000 0.00000000 0.00000000
|
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37 2.03715935 0.00000000 0.00000000 0.00000000 0.00000000
|
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38 -2.14877336 0.00000000 0.00000000 0.00000000 0.00000000
|
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39 -0.53423636 0.00000000 0.00000000 0.00000000 0.00000000
|
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40 0.00000000 3.79134862 0.09559348 0.26664162 0.87502603
|
||
41 0.00000000 -0.09559348 3.79134862 0.87502603 -0.26664162
|
||
42 -3.45509532 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -17.59351026 -0.44359540 0.39796656 1.30598932
|
||
44 0.00000000 0.44359540 -17.59351026 1.30598932 -0.39796656
|
||
45 15.72368421 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.69391370 0.01749605 -0.03243668 -0.10644601
|
||
47 0.00000000 -0.01749605 0.69391370 -0.10644601 0.03243668
|
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48 -0.02167479 0.00000000 0.00000000 0.00000000 0.00000000
|
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49 -0.14530261 0.00000000 0.00000000 0.00000000 0.00000000
|
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 -0.35539249 -0.00896072 0.18798734 0.61690977
|
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52 -0.14530261 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00896072 -0.35539249 0.61690977 -0.18798734
|
||
54 0.48780287 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.75137026 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 1.53001107 0.03857706 0.14221192 0.46669057
|
||
58 0.75137026 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 -0.03857706 1.53001107 0.46669057 -0.14221192
|
||
60 -2.38184832 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 7.57954460 0.19110746 -0.07773015 -0.25508360
|
||
62 0.00000000 -0.08546586 3.38967539 -0.11407686 0.03476198
|
||
63 -3.18854862 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 3.38967539 0.08546586 -0.03476198 -0.11407686
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 3.09546605 0.07804778 -0.48241817 -1.58313043
|
||
67 0.00000000 -0.19110746 7.57954460 -0.25508360 0.07773015
|
||
68 -3.18854862 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 -0.07804778 3.09546605 -1.58313043 0.48241817
|
||
70 -6.15266976 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 62 63 64 65
|
||
1 -0.00655083 0.00000000 0.00000000 -4.77560674 -7.27944141
|
||
2 -21.56320454 -0.00000000 0.00000000 52.73354400 9.80769994
|
||
3 -20.81145870 -0.00000000 0.00000000 17.73166454 5.69570892
|
||
4 0.32185337 0.00000000 0.00000000 0.43239066 1.86318021
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -3.23950515 0.00000000 0.00000000 1.07634378 0.36328930
|
||
8 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 3.36898278 0.00000000 0.00000000 26.38952155 -2.62382219
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -6.27251680 0.00000000 0.00000000 3.99981075 -0.27419034
|
||
14 0.64562849 1.46807574 -0.00054938 -2.65004246 -1.58536694
|
||
15 0.00000000 -0.00063437 -1.69518785 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.64562849 -1.46807574 0.00054938 -2.65004246 -1.58536694
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.69584710 0.00000000 0.00000000 0.73241106 -3.33359161
|
||
20 1.48076457 0.59496411 -0.00022265 -1.36197442 -1.41061961
|
||
21 0.00000000 -0.00025709 -0.68700538 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 1.48076457 -0.59496411 0.00022265 -1.36197442 -1.41061961
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -1.46495438 0.00000000 0.00000000 3.50370491 -2.93480445
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -2.57050678 1.20660989 -0.00045154 -1.74004296 0.34185324
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 -0.00052139 -1.39327308 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -2.57050678 -1.20660989 0.00045154 -1.74004296 0.34185324
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -6.96309086 0.00000000 0.00000000 -3.10243760 -0.62113356
|
||
36 0.00655092 0.00000000 0.00000000 4.77560618 -7.27944097
|
||
37 21.56320467 0.00000000 0.00000000 -52.73354332 9.80769949
|
||
38 20.81145856 0.00000000 0.00000000 -17.73166424 5.69570859
|
||
39 -0.32185337 0.00000000 0.00000000 -0.43239049 1.86318005
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -3.23950528 0.00000000 0.00000000 1.07634347 -0.36328921
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 3.36898343 0.00000000 0.00000000 26.38952285 2.62382142
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -6.27251692 0.00000000 0.00000000 3.99981070 0.27419042
|
||
49 -0.64562856 -1.46807571 0.00054938 2.65004236 -1.58536696
|
||
50 0.00000000 0.00063437 1.69518782 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.64562856 1.46807571 -0.00054938 2.65004236 -1.58536696
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.69584696 0.00000000 0.00000000 -0.73241117 -3.33359160
|
||
55 -1.48076457 -0.59496411 0.00022265 1.36197439 -1.41061957
|
||
56 0.00000000 0.00025709 0.68700538 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -1.48076457 0.59496411 -0.00022265 1.36197439 -1.41061957
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 1.46495448 0.00000000 0.00000000 -3.50370516 -2.93480446
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -2.57050694 1.20660992 -0.00045154 -1.74004321 -0.34185301
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 -0.00052139 -1.39327313 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -2.57050694 -1.20660992 0.00045154 -1.74004321 -0.34185301
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -6.96309128 0.00000000 0.00000000 -3.10243808 0.62113410
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -6.78259471 59.04141549 70.88563141
|
||
2 0.00000000 0.00000000 -125.89029690 -24.35816639 -26.28034582
|
||
3 0.00000000 0.00000000 -10.03750158 -32.06873856 -35.62866427
|
||
4 0.00000000 0.00000000 0.06841713 -17.16360305 -19.92377992
|
||
5 -1.28518605 3.15306590 0.00000000 0.00000000 0.00000000
|
||
6 -3.15306590 -1.28518605 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 22.01706153 -0.67317806 2.62399945
|
||
8 -1.31574908 3.22804900 0.00000000 0.00000000 0.00000000
|
||
9 -3.22804900 -1.31574908 -0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -124.50397181 1.04965496 0.73853095
|
||
11 -0.45017901 1.10446583 0.00000000 0.00000000 0.00000000
|
||
12 -1.10446583 -0.45017901 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -7.99682234 -1.04853788 1.22213572
|
||
14 0.00000000 0.00000000 1.17015514 3.31135808 3.03155171
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -1.33950288 3.28632641 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 1.17015514 3.31135808 3.03155171
|
||
18 -3.28632641 -1.33950288 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -1.59878263 1.79064588 4.88063946
|
||
20 0.00000000 0.00000000 -10.40961828 2.41575724 2.57754321
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.82097385 2.01417114 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -10.40961828 2.41575724 2.57754321
|
||
24 -2.01417114 -0.82097385 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -25.07718287 0.87143156 2.96534242
|
||
26 -0.22720408 0.55742081 0.00000000 0.00000000 0.00000000
|
||
27 -0.24928616 -0.10160876 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 15.96327034 -0.34181709 -0.27231865
|
||
29 -0.10160876 0.24928616 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.80513750 1.97531835 0.00000000 0.00000000 0.00000000
|
||
32 -0.55742081 -0.22720408 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 15.96327034 -0.34181709 -0.27231865
|
||
34 -1.97531835 -0.80513750 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 33.37174078 -2.21894515 0.46017114
|
||
36 0.00000000 0.00000000 6.78259483 59.04141743 -70.88562987
|
||
37 0.00000000 0.00000000 125.89029675 -24.35816855 26.28034526
|
||
38 0.00000000 0.00000000 10.03750159 -32.06874046 35.62866345
|
||
39 0.00000000 0.00000000 -0.06841718 -17.16360355 19.92377946
|
||
40 1.28518603 -3.15306585 0.00000000 0.00000000 0.00000000
|
||
41 3.15306585 1.28518603 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 22.01706166 0.67317793 2.62399949
|
||
43 1.31574904 -3.22804891 -0.00000000 0.00000000 0.00000000
|
||
44 3.22804891 1.31574904 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -124.50397239 -1.04965413 0.73853085
|
||
46 0.45017901 -1.10446583 0.00000000 0.00000000 0.00000000
|
||
47 1.10446583 0.45017901 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -7.99682235 1.04853812 1.22213576
|
||
49 0.00000000 0.00000000 -1.17015513 3.31135820 -3.03155164
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -1.33950289 3.28632643 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -1.17015513 3.31135820 -3.03155164
|
||
53 -3.28632643 -1.33950289 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 1.59878260 1.79064600 -4.88063945
|
||
55 0.00000000 0.00000000 10.40961825 2.41575730 -2.57754316
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.82097386 2.01417116 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 10.40961825 2.41575730 -2.57754316
|
||
59 -2.01417116 -0.82097386 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 25.07718296 0.87143144 -2.96534243
|
||
61 0.22720409 -0.55742083 0.00000000 0.00000000 0.00000000
|
||
62 0.24928617 0.10160876 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 15.96327045 0.34181702 -0.27231862
|
||
64 0.10160876 -0.24928617 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.80513754 -1.97531844 0.00000000 0.00000000 0.00000000
|
||
67 0.55742083 0.22720409 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 15.96327045 0.34181702 -0.27231862
|
||
69 1.97531844 0.80513754 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 33.37174102 2.21894503 0.46017125
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -1.11940766
|
||
2 -0.15601530
|
||
3 0.10868281
|
||
4 0.34277492
|
||
5 0.34277492
|
||
6 0.39291679
|
||
7 0.66436016
|
||
8 0.68914817
|
||
9 0.68914817
|
||
10 0.84789441
|
||
11 0.99981035
|
||
12 1.34935007
|
||
13 1.49879158
|
||
14 1.49879158
|
||
15 1.79306641
|
||
16 1.79306641
|
||
17 1.99897173
|
||
18 2.07225851
|
||
19 2.07225851
|
||
20 2.39977174
|
||
21 2.39977174
|
||
22 2.45778956
|
||
23 2.45778956
|
||
24 2.60028479
|
||
25 2.65924383
|
||
26 3.07917524
|
||
27 3.61567860
|
||
28 3.68688288
|
||
29 3.68688288
|
||
30 3.92051382
|
||
31 3.92051382
|
||
32 4.90214589
|
||
33 5.44059224
|
||
34 5.48710684
|
||
35 5.48710684
|
||
36 5.57045760
|
||
37 5.57045760
|
||
38 6.59434096
|
||
39 6.59434096
|
||
40 6.65154913
|
||
41 6.65154913
|
||
42 6.72638055
|
||
43 6.86755590
|
||
44 6.86755590
|
||
45 6.96280109
|
||
46 6.96280109
|
||
47 7.01312467
|
||
48 7.24779487
|
||
49 7.24779487
|
||
50 7.57797713
|
||
51 7.57797713
|
||
52 8.54685853
|
||
53 8.70320659
|
||
54 8.80424046
|
||
55 8.80424046
|
||
56 9.37756715
|
||
57 9.85007077
|
||
58 9.85007077
|
||
59 10.44992778
|
||
60 10.44992778
|
||
61 11.01327434
|
||
62 11.05186009
|
||
63 11.05186009
|
||
64 13.26786543
|
||
65 13.50379512
|
||
66 14.87356391
|
||
67 14.87356391
|
||
68 18.06450988
|
||
69 27.16933313
|
||
70 34.03059699
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.24499328
|
||
2 0.16867289
|
||
3 0.18753931
|
||
4 0.40632136
|
||
5 0.40632136
|
||
6 0.52938505
|
||
7 0.74419419
|
||
8 0.74419419
|
||
9 0.76236913
|
||
10 0.92075809
|
||
11 1.04151288
|
||
12 1.45768942
|
||
13 1.58296231
|
||
14 1.58296231
|
||
15 1.83261932
|
||
16 1.83261932
|
||
17 2.07881896
|
||
18 2.12064416
|
||
19 2.12064416
|
||
20 2.42803529
|
||
21 2.42803529
|
||
22 2.49845660
|
||
23 2.49845660
|
||
24 2.67651086
|
||
25 2.68944396
|
||
26 3.17180128
|
||
27 3.66101122
|
||
28 3.72579216
|
||
29 3.72579216
|
||
30 3.98885466
|
||
31 3.98885466
|
||
32 4.95882981
|
||
33 5.47900817
|
||
34 5.52037526
|
||
35 5.52037526
|
||
36 5.60627452
|
||
37 5.60627452
|
||
38 6.64023732
|
||
39 6.64023732
|
||
40 6.68122311
|
||
41 6.68122311
|
||
42 6.78551581
|
||
43 6.89210890
|
||
44 6.89210890
|
||
45 6.99907269
|
||
46 6.99907269
|
||
47 7.06202860
|
||
48 7.27643146
|
||
49 7.27643146
|
||
50 7.62376505
|
||
51 7.62376505
|
||
52 8.61662365
|
||
53 8.73437260
|
||
54 8.87014746
|
||
55 8.87014746
|
||
56 9.42479151
|
||
57 9.89208200
|
||
58 9.89208200
|
||
59 10.49255854
|
||
60 10.49255854
|
||
61 11.05517465
|
||
62 11.08923760
|
||
63 11.08923760
|
||
64 13.31838039
|
||
65 13.55062902
|
||
66 14.91317542
|
||
67 14.91317542
|
||
68 18.09284677
|
||
69 27.20499141
|
||
70 34.06609735
|
||
|
||
Total CPU time for UHF = 5.338 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.158 seconds
|
||
|
||
|
||
************************************************
|
||
| One-shot G0W0 calculation |
|
||
| *** Unrestricted version *** |
|
||
************************************************
|
||
|
||
Tamm-Dancoff approximation activated!
|
||
|
||
|
||
-------------------------------------------------------------
|
||
RPA@UHF calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.301054 | 8.192090 |
|
||
| 2 | 0.515884 | 14.037926 |
|
||
| 3 | 0.515884 | 14.037926 |
|
||
| 4 | 0.603246 | 16.415158 |
|
||
| 5 | 0.884459 | 24.067347 |
|
||
| 6 | 0.887923 | 24.161603 |
|
||
| 7 | 0.887923 | 24.161603 |
|
||
| 8 | 1.013957 | 27.591164 |
|
||
| 9 | 1.178428 | 32.066646 |
|
||
| 10 | 1.251172 | 34.046114 |
|
||
| 11 | 1.507017 | 41.008031 |
|
||
| 12 | 1.507017 | 41.008031 |
|
||
| 13 | 1.542521 | 41.974127 |
|
||
| 14 | 1.556739 | 42.361023 |
|
||
| 15 | 1.662879 | 45.249252 |
|
||
| 16 | 1.662879 | 45.249252 |
|
||
| 17 | 1.805714 | 49.135986 |
|
||
| 18 | 1.817243 | 49.449709 |
|
||
| 19 | 1.817243 | 49.449709 |
|
||
| 20 | 1.956076 | 53.227544 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -30.460634 -6.666607| 0.703314 -2.368503| 0.777284 0.934207| -29.913959 -8.879279|
|
||
| 2| -4.245393 4.589823| -0.327765 -0.508884| 0.973159 0.946864| -4.564361 4.107980|
|
||
| 3| 2.957410 5.103205| -0.126834 -0.769575| 0.986444 0.940453| 2.832295 4.379455|
|
||
| 4| 9.327381 11.056567| -0.757265 -1.052138| 0.969327 0.945152| 8.593343 10.062138|
|
||
| 5| 9.327381 11.056567| -0.757265 -1.052138| 0.969327 0.945152| 8.593343 10.062138|
|
||
| 6| 10.691810 14.405301| -0.811311 -1.646678| 0.569143 0.809341| 10.230059 13.072577|
|
||
| 7| 18.078161 20.250555| -1.021790 0.102322| 0.672395 0.539750| 17.391114 20.305784|
|
||
| 8| 18.752677 20.250555| 0.178035 0.102322| 0.639090 0.539750| 18.866457 20.305784|
|
||
| 9| 18.752677 20.745121| 0.178035 -1.487196| 0.639090 0.734574| 18.866457 19.652666|
|
||
| 10| 23.072382 25.055104| -0.594163 -1.631364| 0.914146 0.429960| 22.529231 24.353683|
|
||
| 11| 27.206225 28.341009| 1.629209 -1.539766| 0.092699 0.444757| 27.357252 27.656188|
|
||
| 12| 36.717686 39.665749| -1.387270 -1.616986| 0.844010 0.740783| 35.546816 38.467913|
|
||
| 13| 40.784196 43.074598| -1.844782 -2.151654| 0.505486 0.278326| 39.851685 42.475738|
|
||
| 14| 40.784196 43.074598| -1.844782 -2.151654| 0.505486 0.278326| 39.851685 42.475738|
|
||
| 15| 48.791822 49.868112| -2.999293 -2.421992| 0.439200 0.614441| 47.474534 48.379940|
|
||
| 16| 48.791822 49.868112| -2.999293 -2.421992| 0.439200 0.614441| 47.474534 48.379940|
|
||
| 17| 54.394791 56.567545| -0.512565 -4.728345| 0.582698 0.065926| 54.096121 56.255824|
|
||
| 18| 56.389026 57.705667| -0.905824 -0.850390| 0.850588 0.776945| 55.618543 57.044961|
|
||
| 19| 56.389026 57.705667| -0.905824 -0.850390| 0.850588 0.776945| 55.618543 57.044961|
|
||
| 20| 65.301115 66.070206| -0.723392 -0.696365| 0.889653 0.878018| 64.657547 65.458784|
|
||
| 21| 65.301115 66.070206| -0.723392 -0.696365| 0.889653 0.878018| 64.657547 65.458784|
|
||
| 22| 66.879861 67.986467| -0.758631 -0.692995| 0.811224 0.765231| 66.264441 67.456165|
|
||
| 23| 66.879861 67.986467| -0.758631 -0.692995| 0.811224 0.765231| 66.264441 67.456165|
|
||
| 24| 70.757353 72.831570| -0.408185 -1.386752| 0.178378 0.431205| 70.684542 72.233596|
|
||
| 25| 72.361710 73.183498| -1.282490 -1.199743| 0.863005 0.867276| 71.254915 72.142990|
|
||
| 26| 83.788626 86.309109| -0.436161 -0.945347| 0.582546 0.632903| 83.534542 85.710796|
|
||
| 27| 98.387626 99.621190| 0.099126 1.590880| 0.537743 0.157070| 98.440931 99.871069|
|
||
| 28| 100.325193 101.383969| -1.230543 -0.081964| 0.214337 0.335401| 100.061443 101.356478|
|
||
| 29| 100.325193 101.383969| -1.230543 -0.081964| 0.214337 0.335401| 100.061443 101.356478|
|
||
| 30| 106.682615 108.542264| -1.090477 -1.182693| 0.876098 0.857550| 105.727251 107.528046|
|
||
| 31| 106.682615 108.542264| -1.090477 -1.182693| 0.876098 0.857550| 105.727251 107.528046|
|
||
| 32| 133.394184 134.936632| -0.411100 -0.369705| 0.625606 0.483524| 133.136997 134.757871|
|
||
| 33| 148.046056 149.091406| -1.020373 -1.014607| 0.841821 0.836402| 147.187084 148.242786|
|
||
| 34| 149.311782 150.217062| -1.037701 -1.050756| 0.836333 0.829350| 148.443919 149.345618|
|
||
| 35| 149.311782 150.217062| -1.037701 -1.050756| 0.836333 0.829350| 148.443919 149.345618|
|
||
| 36| 151.579872 152.554500| -0.564365 -0.621901| 0.695802 0.490334| 151.187186 152.249561|
|
||
| 37| 151.579872 152.554500| -0.564365 -0.621901| 0.695802 0.490334| 151.187186 152.249561|
|
||
| 38| 179.441157 180.690061| -12.088604 -4.591349| 0.028166 0.208146| 179.100675 179.734388|
|
||
| 39| 179.441157 180.690061| -12.088604 -4.591349| 0.028166 0.208146| 179.100675 179.734388|
|
||
| 40| 180.997871 181.805341| -1.374316 -1.351622| 0.869799 0.851506| 179.802492 180.654427|
|
||
| 41| 180.997871 181.805341| -1.374316 -1.351622| 0.869799 0.851506| 179.802492 180.654427|
|
||
| 42| 183.034138 184.643290| -2.072132 -2.073141| 0.669839 0.664755| 181.646143 183.265160|
|
||
| 43| 186.875715 187.543836| -1.472479 -1.426415| 0.828708 0.830749| 185.655459 186.358844|
|
||
| 44| 186.875715 187.543836| -1.472479 -1.426415| 0.828708 0.830749| 185.655459 186.358844|
|
||
| 45| 189.467468 190.454469| -2.636315 -2.591646| 0.751305 0.763902| 187.486791 188.474707|
|
||
| 46| 189.467468 190.454469| -2.636315 -2.591646| 0.751305 0.763902| 187.486791 188.474707|
|
||
| 47| 190.836843 192.167586| -0.143950 -0.561702| 0.290764 0.476565| 190.794987 191.899899|
|
||
| 48| 197.222544 198.001785| -2.624649 -2.272210| 0.279413 0.431176| 196.489182 197.022063|
|
||
| 49| 197.222544 198.001785| -2.624649 -2.272210| 0.279413 0.431176| 196.489182 197.022063|
|
||
| 50| 206.207261 207.453214| -0.579869 -0.999018| 0.385520 0.500193| 205.983710 206.953512|
|
||
| 51| 206.207261 207.453214| -0.579869 -0.999018| 0.385520 0.500193| 205.983710 206.953512|
|
||
| 52| 232.571867 234.470272| -2.139175 -2.050615| 0.307188 0.398234| 231.914737 233.653647|
|
||
| 53| 236.826314 237.674385| -1.509082 -2.555637| 0.241073 0.222194| 236.462515 237.106538|
|
||
| 54| 239.575586 241.369007| -1.509393 -1.477765| 0.684073 0.545988| 238.543050 240.562164|
|
||
| 55| 239.575586 241.369007| -1.509393 -1.477765| 0.684073 0.545988| 238.543050 240.562164|
|
||
| 56| 255.176600 256.461640| -0.521705 -0.479828| 0.668074 0.589120| 254.828062 256.178964|
|
||
| 57| 268.034078 269.177262| -1.016845 -1.004181| 0.615571 0.529716| 267.408137 268.645331|
|
||
| 58| 268.034078 269.177262| -1.016845 -1.004181| 0.615571 0.529716| 267.408137 268.645331|
|
||
| 59| 284.357019 285.517061| -1.804108 -1.783725| 0.243392 0.296164| 283.917914 284.988786|
|
||
| 60| 284.357019 285.517061| -1.804108 -1.783725| 0.243392 0.296164| 283.917914 284.988786|
|
||
| 61| 299.686459 300.826625| -0.921976 -1.388989| 0.494853 0.264365| 299.230216 300.459424|
|
||
| 62| 300.736431 301.753525| -1.314708 -1.320568| 0.715000 0.749227| 299.796415 300.764119|
|
||
| 63| 300.736431 301.753525| -1.314708 -1.320568| 0.715000 0.749227| 299.796415 300.764119|
|
||
| 64| 361.037008 362.411590| -1.173464 -1.216407| 0.837329 0.827754| 360.054432 361.404704|
|
||
| 65| 367.456982 368.731397| -2.280580 -2.336484| 0.533805 0.553360| 366.239596 367.438480|
|
||
| 66| 404.730289 405.808173| -0.570612 -1.240015| 0.257512 0.331682| 404.583350 405.396883|
|
||
| 67| 404.730289 405.808173| -0.570612 -1.240015| 0.257512 0.331682| 404.583350 405.396883|
|
||
| 68| 491.560352 492.331438| -0.369490 -0.064348| 0.647040 0.350401| 491.321277 492.308890|
|
||
| 69| 739.315212 740.285523| -2.434514 -2.460675| 0.913714 0.912539| 737.090762 738.040062|
|
||
| 70| 926.019711 926.985725| -2.860210 -2.887175| 0.871194 0.870427| 923.527914 924.472650|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -8.879279 eV
|
||
UG0W0 HOMO-LUMO gap : -8.879279 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -0.602545 au
|
||
RPA@UG0W0 correlation energy: -0.029164 au
|
||
GM@UG0W0 total energy : -0.628790 au
|
||
GM@UG0W0 correlation energy: -0.055410 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.512704 | -13.951375 |
|
||
| 2 | 0.024209 | 0.658750 |
|
||
| 3 | 0.076228 | 2.074277 |
|
||
| 4 | 0.082943 | 2.257001 |
|
||
| 5 | 0.231563 | 6.301142 |
|
||
| 6 | 0.231563 | 6.301142 |
|
||
| 7 | 0.352749 | 9.598791 |
|
||
| 8 | 0.567654 | 15.446659 |
|
||
| 9 | 0.609381 | 16.582112 |
|
||
| 10 | 0.609381 | 16.582112 |
|
||
| 11 | 0.772132 | 21.010775 |
|
||
| 12 | 0.893421 | 24.311227 |
|
||
| 13 | 0.925929 | 25.195817 |
|
||
| 14 | 0.950313 | 25.859342 |
|
||
| 15 | 1.037166 | 28.222716 |
|
||
| 16 | 1.037166 | 28.222716 |
|
||
| 17 | 1.200546 | 32.668518 |
|
||
| 18 | 1.246153 | 33.909539 |
|
||
| 19 | 1.407802 | 38.308232 |
|
||
| 20 | 1.407802 | 38.308232 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -13.951375 eV f = 0.0000 <S**2> = 0.0367
|
||
-------------------------------------------------------------
|
||
2A -> 1B = -0.997778
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.658750 eV f = 0.0000 <S**2> = 1.8575
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.487834
|
||
2A -> 2B = -0.843531
|
||
2A -> 6B = 0.201138
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 2.074277 eV f = 0.0000 <S**2> = 0.9774
|
||
-------------------------------------------------------------
|
||
2A -> 3B = -0.995463
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 2.257001 eV f = 0.0000 <S**2> = 0.1904
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.835148
|
||
1A -> 3B = 0.159945
|
||
2A -> 2B = -0.513021
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 6.301142 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 4B = -0.999098
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 6.301142 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 5B = 0.999098
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 9.598791 eV f = 0.0000 <S**2> = 0.9569
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.132090
|
||
2A -> 2B = -0.155713
|
||
2A -> 6B = -0.976454
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.446659 eV f = 0.0000 <S**2> = 0.9936
|
||
-------------------------------------------------------------
|
||
2A -> 9B = 0.994458
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.582112 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 7B = -0.994956
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.582112 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 8B = -0.994956
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 21.010775 eV f = 0.0000 <S**2> = 0.9890
|
||
-------------------------------------------------------------
|
||
2A -> 10B = 0.997454
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 24.311227 eV f = 0.0000 <S**2> = 0.9991
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.113181
|
||
2A -> 11B = -0.990136
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 25.195817 eV f = 0.0000 <S**2> = 0.0141
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.915576
|
||
1A -> 6B = 0.382197
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 25.859342 eV f = 0.0000 <S**2> = 1.0005
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.194741
|
||
1A -> 3B = -0.956160
|
||
1A -> 10B = -0.146690
|
||
2A -> 11B = 0.120098
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 28.222716 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.938951
|
||
1A -> 5B = -0.318876
|
||
1A -> 13B = -0.103580
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 28.222716 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.318876
|
||
1A -> 5B = 0.938951
|
||
1A -> 14B = 0.103580
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 32.668518 eV f = 0.0000 <S**2> = 0.9925
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.395749
|
||
1A -> 6B = 0.901229
|
||
1A -> 12B = 0.139781
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 33.909539 eV f = 0.0000 <S**2> = 0.9969
|
||
-------------------------------------------------------------
|
||
2A -> 12B = 0.993625
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 38.308232 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 14B = 0.997809
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 38.308232 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 13B = 0.997809
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.5733804246
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.476 seconds
|
||
|
||
Total CPU time for QuAcK = 22.143 seconds
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