2731 lines
198 KiB
Plaintext
2731 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000099 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.618190 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 1
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Number of spin-down electron 1
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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 2.9290754945
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------------------
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Nuclear repulsion energy = 0.3414046520
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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
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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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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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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.192 seconds
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Lowdin orthogonalization
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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 | -0.9636507219 | -0.5465295892 | 1.000000 |
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| 2 | -0.9975647535 | -0.4948864472 | 0.020258 |
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| 3 | -1.0007326953 | -0.4871048887 | 0.015384 |
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| 4 | -1.0028171409 | -0.4904406178 | 0.016424 |
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| 5 | -1.0052584419 | -0.4977425563 | 0.017716 |
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| 6 | -1.0080017500 | -0.5072675707 | 0.018276 |
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| 7 | -1.0108017357 | -0.5181789887 | 0.017874 |
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| 8 | -1.0133638488 | -0.5296152000 | 0.016507 |
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||
| 9 | -1.0154583805 | -0.5406715842 | 0.014407 |
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| 10 | -1.0169958457 | -0.5506056726 | 0.011945 |
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| 11 | -1.0180212168 | -0.5589878611 | 0.009497 |
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| 12 | -1.0186522755 | -0.5657095365 | 0.007287 |
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||
| 13 | -1.0190165626 | -0.5708913985 | 0.005441 |
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||
| 14 | -1.0192167679 | -0.5747701367 | 0.003980 |
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||
| 15 | -1.0193228380 | -0.5776115757 | 0.002869 |
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||
| 16 | -1.0193775506 | -0.5796611184 | 0.002046 |
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| 17 | -1.0194052337 | -0.5811232536 | 0.001448 |
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| 18 | -1.0194190498 | -0.5821582428 | 0.001019 |
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| 19 | -1.0194258786 | -0.5828868717 | 0.000714 |
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||
| 20 | -1.0194292309 | -0.5833978604 | 0.000500 |
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||
| 21 | -1.0194308687 | -0.5837552581 | 0.000349 |
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||
| 22 | -1.0194316662 | -0.5840047636 | 0.000243 |
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||
| 23 | -1.0194320536 | -0.5841787205 | 0.000169 |
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||
| 24 | -1.0194322415 | -0.5842998945 | 0.000118 |
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||
| 25 | -1.0194323325 | -0.5843842479 | 0.000082 |
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| 26 | -1.0194323766 | -0.5844429433 | 0.000057 |
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||
| 27 | -1.0194323979 | -0.5844837728 | 0.000040 |
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||
| 28 | -1.0194324082 | -0.5845121684 | 0.000028 |
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||
| 29 | -1.0194324132 | -0.5845319136 | 0.000019 |
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||
| 30 | -1.0194324156 | -0.5845456424 | 0.000013 |
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||
| 31 | -1.0194324168 | -0.5845551872 | 0.000009 |
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||
| 32 | -1.0194324174 | -0.5845618229 | 0.000006 |
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||
| 33 | -1.0194324176 | -0.5845664359 | 0.000004 |
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||
| 34 | -1.0194324178 | -0.5845696427 | 0.000003 |
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||
| 35 | -1.0194324178 | -0.5845718719 | 0.000002 |
|
||
| 36 | -1.0194324179 | -0.5845734216 | 0.000002 |
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||
| 37 | -1.0194324179 | -0.5845744988 | 0.000001 |
|
||
| 38 | -1.0194324179 | -0.5845752476 | 0.000001 |
|
||
| 39 | -1.0194324179 | -0.5845757682 | 0.000001 |
|
||
| 40 | -1.0194324179 | -0.5845761300 | 0.000000 |
|
||
| 41 | -1.0194324179 | -0.5845763815 | 0.000000 |
|
||
| 42 | -1.0194324179 | -0.5845765564 | 0.000000 |
|
||
| 43 | -1.0194324179 | -0.5845766779 | 0.000000 |
|
||
| 44 | -1.0194324179 | -0.5845767624 | 0.000000 |
|
||
----------------------------------------------------------
|
||
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||
-------------------------------------------------
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||
Summary
|
||
-------------------------------------------------
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||
One-electron energy: -1.7328569078 au
|
||
One-electron a energy: -0.8664284539 au
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||
One-electron b energy: -0.8664284539 au
|
||
Kinetic energy: 0.9173581053 au
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||
Kinetic a energy: 0.4586790526 au
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||
Kinetic b energy: 0.4586790526 au
|
||
Potential energy: -2.6502150131 au
|
||
Potential a energy: -1.3251075065 au
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||
Potential b energy: -1.3251075065 au
|
||
-------------------------------------------------
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||
Two-electron energy: 0.3720198379 au
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||
Two-electron aa energy: -0.0000000000 au
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||
Two-electron ab energy: 0.3720198379 au
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||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9565966003 au
|
||
Hartree aa energy: 0.2922883812 au
|
||
Hartree ab energy: 0.3720198379 au
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||
Hartree bb energy: 0.2922883812 au
|
||
Exchange energy: -0.5845767624 au
|
||
Exchange a energy: -0.2922883812 au
|
||
Exchange b energy: -0.2922883812 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.3608370699 au
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||
Nuclear repulsion: 0.3414046520 au
|
||
UHF energy: -1.0194324179 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.453543 eV
|
||
UHF LUMO a energy: 1.827687 eV
|
||
UHF HOMOa-LUMOa gap: 15.281230 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.453543 eV
|
||
UHF LUMO b energy: 1.827687 eV
|
||
UHF HOMOb-LUMOb gap : 15.281230 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 1.881616
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.635119
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 -0.000000 0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.95081430 0.31647727 -0.09627634 -0.13890957 0.00000000
|
||
2 -0.00954933 0.01731768 -0.24170341 0.10802823 0.00000000
|
||
3 -0.01223739 -0.13470239 2.40957702 -1.03874089 0.00000000
|
||
4 0.00025386 0.62638583 -2.03981858 1.51724887 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.49989817
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.18615006
|
||
7 0.00173412 0.01410518 0.01974800 0.15657682 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.80024535
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.67036810
|
||
10 -0.00381201 -0.06845455 -0.06966424 -0.56343503 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.99948619
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.37218463
|
||
13 0.01014110 -0.01852503 0.04470788 0.29427757 0.00000000
|
||
14 0.00078384 0.00120241 -0.02180177 0.00631678 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00162077
|
||
17 0.00078384 0.00120241 -0.02180177 0.00631678 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00060354
|
||
19 0.00082851 0.00170728 -0.02134277 0.00944894 0.00000000
|
||
20 0.00042793 0.01775463 -0.25413596 0.10255545 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.01082444
|
||
23 0.00042793 0.01775463 -0.25413596 0.10255545 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00403076
|
||
25 0.00259896 0.00884658 -0.25714905 0.08219187 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.72780158
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.12120196
|
||
28 0.00085339 0.01060576 0.00894734 0.10049056 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.32548276
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.32464622
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.27101581
|
||
33 0.00085339 0.01060576 0.00894734 0.10049056 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.12089045
|
||
35 0.00253064 0.02297718 0.03148426 0.22564487 0.00000000
|
||
36 0.23240055 -0.73005102 -0.08212542 0.10512066 0.00000000
|
||
37 -0.01772643 -0.02864387 -0.10488076 -0.34191653 0.00000000
|
||
38 -0.05057262 0.74087651 0.93785196 2.71844897 0.00000000
|
||
39 -0.03473840 -1.14067850 -0.11645703 -2.38160023 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.39800974
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.14820926
|
||
42 -0.00306846 0.02490711 -0.09562994 0.06221632 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.44293505
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.53731433
|
||
45 0.00183060 -0.09605961 0.35243779 -0.22466902 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.73371125
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.27321643
|
||
48 -0.01600540 0.03376488 -0.15018083 0.11019826 0.00000000
|
||
49 0.00063147 -0.00791554 -0.00999074 -0.02126685 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00164956
|
||
52 0.00063147 -0.00791554 -0.00999074 -0.02126685 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00061426
|
||
54 0.00104543 -0.00822420 -0.00760738 -0.02272631 0.00000000
|
||
55 0.00053411 -0.07559137 -0.10283319 -0.28989950 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.01181466
|
||
58 0.00053411 -0.07559137 -0.10283319 -0.28989950 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00439950
|
||
60 0.00402084 -0.07229625 -0.12007810 -0.27957516 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.58172276
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.09687522
|
||
63 -0.00095702 0.01741425 -0.05969096 0.04337118 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.26015433
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.25875983
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.21661957
|
||
68 -0.00095702 0.01741425 -0.05969096 0.04337118 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.09635594
|
||
70 -0.00329180 0.03705612 -0.14134598 0.08604597 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.09926237 0.00000000 0.00000000 0.61666292
|
||
2 0.00000000 0.08404775 0.00000000 0.00000000 -0.04168670
|
||
3 0.00000000 -0.84406191 0.00000000 0.00000000 0.15249251
|
||
4 0.00000000 0.34806996 0.00000000 0.00000000 1.00427429
|
||
5 -0.18615006 0.00000000 0.51320509 0.03648848 0.00000000
|
||
6 0.49989817 0.00000000 0.03648848 -0.51320509 0.00000000
|
||
7 0.00000000 0.53088478 0.00000000 0.00000000 0.71418183
|
||
8 0.67036810 0.00000000 -1.86332196 -0.13248075 0.00000000
|
||
9 -1.80024535 0.00000000 -0.13248075 1.86332196 0.00000000
|
||
10 0.00000000 -1.92987234 0.00000000 0.00000000 -2.62606956
|
||
11 -0.37218463 0.00000000 1.16823851 0.08306085 0.00000000
|
||
12 0.99948619 0.00000000 0.08306085 -1.16823851 0.00000000
|
||
13 0.00000000 1.10533149 0.00000000 0.00000000 2.35518070
|
||
14 0.00000000 0.00357237 0.00000000 0.00000000 0.01568323
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00060354 0.00000000 0.00041263 0.00002934 0.00000000
|
||
17 0.00000000 0.00357237 0.00000000 0.00000000 0.01568323
|
||
18 0.00162077 0.00000000 0.00002934 -0.00041263 0.00000000
|
||
19 0.00000000 0.00727690 0.00000000 0.00000000 0.00089213
|
||
20 0.00000000 0.08476382 0.00000000 0.00000000 0.02837375
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00403076 0.00000000 -0.00107213 -0.00007623 0.00000000
|
||
23 0.00000000 0.08476382 0.00000000 0.00000000 0.02837375
|
||
24 -0.01082444 0.00000000 -0.00007623 0.00107213 0.00000000
|
||
25 0.00000000 0.06375142 0.00000000 0.00000000 0.11546090
|
||
26 -0.27101581 0.00000000 0.74175273 0.05273804 0.00000000
|
||
27 0.32548276 0.00000000 0.02358517 -0.33172190 0.00000000
|
||
28 0.00000000 0.33835620 0.00000000 0.00000000 0.45694320
|
||
29 -0.12120196 0.00000000 0.33172190 0.02358517 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.12089045 0.00000000 0.33502681 0.02382015 0.00000000
|
||
32 0.72780158 0.00000000 0.05273804 -0.74175273 0.00000000
|
||
33 0.00000000 0.33835620 0.00000000 0.00000000 0.45694320
|
||
34 0.32464622 0.00000000 0.02382015 -0.33502681 0.00000000
|
||
35 0.00000000 0.78409368 0.00000000 0.00000000 1.01138248
|
||
36 0.00000000 0.02415403 0.00000000 0.00000000 -0.39482522
|
||
37 0.00000000 0.13308428 0.00000000 0.00000000 0.16412623
|
||
38 0.00000000 -1.13668719 0.00000000 0.00000000 -0.70530580
|
||
39 0.00000000 0.40878340 0.00000000 0.00000000 -0.94624762
|
||
40 -0.14820926 0.00000000 -0.67046962 -0.04766987 0.00000000
|
||
41 0.39800974 0.00000000 -0.04766987 0.67046962 0.00000000
|
||
42 0.00000000 -0.50017225 0.00000000 0.00000000 0.80891320
|
||
43 0.53731433 0.00000000 2.44734307 0.17400419 0.00000000
|
||
44 -1.44293505 0.00000000 0.17400419 -2.44734307 0.00000000
|
||
45 0.00000000 1.82971814 0.00000000 0.00000000 -2.98677440
|
||
46 -0.27321643 0.00000000 -1.42436993 -0.10127160 0.00000000
|
||
47 0.73371125 0.00000000 -0.10127160 1.42436993 0.00000000
|
||
48 0.00000000 -0.93335989 0.00000000 0.00000000 2.48913948
|
||
49 0.00000000 0.00426046 0.00000000 0.00000000 -0.01072772
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00061426 0.00000000 0.00026721 0.00001900 0.00000000
|
||
52 0.00000000 0.00426046 0.00000000 0.00000000 -0.01072772
|
||
53 -0.00164956 0.00000000 0.00001900 -0.00026721 0.00000000
|
||
54 0.00000000 0.00937120 0.00000000 0.00000000 0.00369536
|
||
55 0.00000000 0.11339098 0.00000000 0.00000000 0.05068704
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00439950 0.00000000 0.00066715 0.00004743 0.00000000
|
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38 1.58284003 -5.29770703 3.93891528 31.87259384 -33.69239732
|
||
39 0.68366799 -2.29700658 1.61633304 15.39680334 -15.61398527
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -1.29760648 1.60944164 -0.33392317 -0.10396365 0.61641849
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 5.53313943 -8.50141895 -0.96840063 0.33827558 -2.21106367
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.33939684 0.58372457 0.77997115 0.01927830 0.24946724
|
||
49 0.18379754 -0.28959562 0.12260643 -3.51917691 3.61530906
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.18379754 -0.28959562 0.12260643 -3.51917691 3.61530906
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.19208016 -0.68768157 0.70723291 -3.44866103 3.58454027
|
||
55 -0.11115614 0.41599518 -0.19420409 -3.27378862 3.44029657
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.11115614 0.41599518 -0.19420409 -3.27378862 3.44029657
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.79730715 0.87594926 -1.47135175 -3.22743408 3.83858935
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -1.31555198 2.15128650 0.13086993 -0.10951385 0.48461939
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 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 -1.31555198 2.15128650 0.13086993 -0.10951385 0.48461939
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -2.39944898 4.38452380 1.34794957 -0.18724680 0.84433881
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.23240055 0.73005102 -0.08212542 0.10512066 0.00000000
|
||
2 -0.01772643 0.02864387 -0.10488076 -0.34191653 0.00000000
|
||
3 -0.05057262 -0.74087651 0.93785196 2.71844897 0.00000000
|
||
4 -0.03473840 1.14067850 -0.11645703 -2.38160023 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.40791540
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.11824874
|
||
7 0.00306846 0.02490711 0.09562994 -0.06221632 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.47884679
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.42869618
|
||
10 -0.00183060 -0.09605961 -0.35243779 0.22466902 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.75197184
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.21798570
|
||
13 0.01600540 0.03376488 0.15018083 -0.11019826 0.00000000
|
||
14 0.00063147 0.00791554 -0.00999074 -0.02126685 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00169062
|
||
17 0.00063147 0.00791554 -0.00999074 -0.02126685 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00049009
|
||
19 0.00104543 0.00822420 -0.00760738 -0.02272631 0.00000000
|
||
20 0.00053411 0.07559137 -0.10283319 -0.28989950 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.01210871
|
||
23 0.00053411 0.07559137 -0.10283319 -0.28989950 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00351014
|
||
25 0.00402084 0.07229625 -0.12007810 -0.27957516 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.59620067
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.07729188
|
||
28 0.00095702 0.01741425 0.05969096 -0.04337118 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.26662904
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.26519984
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.17282990
|
||
33 0.00095702 0.01741425 0.05969096 -0.04337118 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.07687758
|
||
35 0.00329180 0.03705612 0.14134598 -0.08604597 0.00000000
|
||
36 0.95081430 -0.31647727 -0.09627634 -0.13890957 0.00000000
|
||
37 -0.00954933 -0.01731768 -0.24170341 0.10802823 0.00000000
|
||
38 -0.01223739 0.13470239 2.40957702 -1.03874089 0.00000000
|
||
39 0.00025386 -0.62638583 -2.03981858 1.51724887 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.51233963
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.14851981
|
||
42 -0.00173412 0.01410518 -0.01974800 -0.15657682 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.84504983
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.53485312
|
||
45 0.00381201 -0.06845455 0.06966424 0.56343503 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 1.02436138
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.29694747
|
||
48 -0.01014110 -0.01852503 -0.04470788 -0.29427757 0.00000000
|
||
49 0.00078384 -0.00120241 -0.02180177 0.00631678 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00166111
|
||
52 0.00078384 -0.00120241 -0.02180177 0.00631678 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00048153
|
||
54 0.00082851 -0.00170728 -0.02134277 0.00944894 0.00000000
|
||
55 0.00042793 -0.01775463 -0.25413596 0.10255545 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.01109384
|
||
58 0.00042793 -0.01775463 -0.25413596 0.10255545 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00321594
|
||
60 0.00259896 -0.00884658 -0.25714905 0.08219187 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.74591509
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.09670097
|
||
63 -0.00085339 0.01060576 -0.00894734 -0.10049056 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.33358337
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.33272601
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.21622994
|
||
68 -0.00085339 0.01060576 -0.00894734 -0.10049056 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.09645243
|
||
70 -0.00253064 0.02297718 -0.03148426 -0.22564487 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.02415403 0.00000000 0.00000000 -0.39482522
|
||
2 0.00000000 -0.13308428 0.00000000 0.00000000 0.16412623
|
||
3 0.00000000 1.13668719 0.00000000 0.00000000 -0.70530580
|
||
4 0.00000000 -0.40878340 0.00000000 0.00000000 -0.94624762
|
||
5 0.11824874 0.00000000 -0.18493792 -0.64621969 0.00000000
|
||
6 -0.40791540 0.00000000 -0.64621969 0.18493792 0.00000000
|
||
7 0.00000000 -0.50017225 0.00000000 0.00000000 -0.80891320
|
||
8 -0.42869618 0.00000000 0.67505900 2.35882618 0.00000000
|
||
9 1.47884679 0.00000000 2.35882618 -0.67505900 0.00000000
|
||
10 0.00000000 1.82971814 0.00000000 0.00000000 2.98677440
|
||
11 0.21798570 0.00000000 -0.39288882 -1.37285250 0.00000000
|
||
12 -0.75197184 0.00000000 -1.37285250 0.39288882 0.00000000
|
||
13 0.00000000 -0.93335989 0.00000000 0.00000000 -2.48913948
|
||
14 0.00000000 -0.00426046 0.00000000 0.00000000 -0.01072772
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00049009 0.00000000 -0.00007370 -0.00025754 0.00000000
|
||
17 0.00000000 -0.00426046 0.00000000 0.00000000 -0.01072772
|
||
18 -0.00169062 0.00000000 -0.00025754 0.00007370 0.00000000
|
||
19 0.00000000 -0.00937120 0.00000000 0.00000000 0.00369536
|
||
20 0.00000000 -0.11339098 0.00000000 0.00000000 0.05068704
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00351014 0.00000000 -0.00018402 -0.00064302 0.00000000
|
||
23 0.00000000 -0.11339098 0.00000000 0.00000000 0.05068704
|
||
24 0.01210871 0.00000000 -0.00064302 0.00018402 0.00000000
|
||
25 0.00000000 -0.08593455 0.00000000 0.00000000 -0.03525831
|
||
26 0.17282990 0.00000000 -0.26831029 -0.93754373 0.00000000
|
||
27 -0.26662904 0.00000000 -0.41928230 0.11999201 0.00000000
|
||
28 0.00000000 -0.31955499 0.00000000 0.00000000 -0.51730125
|
||
29 0.07729188 0.00000000 -0.11999201 -0.41928230 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.07687758 0.00000000 -0.12085248 -0.42228901 0.00000000
|
||
32 -0.59620067 0.00000000 -0.93754373 0.26831029 0.00000000
|
||
33 0.00000000 -0.31955499 0.00000000 0.00000000 -0.51730125
|
||
34 -0.26519984 0.00000000 -0.42228901 0.12085248 0.00000000
|
||
35 0.00000000 -0.74205765 0.00000000 0.00000000 -1.15262263
|
||
36 0.00000000 -0.09926237 0.00000000 0.00000000 0.61666292
|
||
37 0.00000000 -0.08404775 0.00000000 0.00000000 -0.04168670
|
||
38 0.00000000 0.84406191 0.00000000 0.00000000 0.15249251
|
||
39 0.00000000 -0.34806996 0.00000000 0.00000000 1.00427429
|
||
40 0.14851981 0.00000000 0.14155911 0.49464320 0.00000000
|
||
41 -0.51233963 0.00000000 0.49464320 -0.14155911 0.00000000
|
||
42 0.00000000 0.53088478 0.00000000 0.00000000 -0.71418183
|
||
43 -0.53485312 0.00000000 -0.51396646 -1.79592827 0.00000000
|
||
44 1.84504983 0.00000000 -1.79592827 0.51396646 0.00000000
|
||
45 0.00000000 -1.92987234 0.00000000 0.00000000 2.62606956
|
||
46 0.29694747 0.00000000 0.32223922 1.12598499 0.00000000
|
||
47 -1.02436138 0.00000000 1.12598499 -0.32223922 0.00000000
|
||
48 0.00000000 1.10533149 0.00000000 0.00000000 -2.35518070
|
||
49 0.00000000 -0.00357237 0.00000000 0.00000000 0.01568323
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00048153 0.00000000 -0.00011382 -0.00039770 0.00000000
|
||
52 0.00000000 -0.00357237 0.00000000 0.00000000 0.01568323
|
||
53 0.00166111 0.00000000 -0.00039770 0.00011382 0.00000000
|
||
54 0.00000000 -0.00727690 0.00000000 0.00000000 0.00089213
|
||
55 0.00000000 -0.08476382 0.00000000 0.00000000 0.02837375
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00321594 0.00000000 0.00029573 0.00103335 0.00000000
|
||
58 0.00000000 -0.08476382 0.00000000 0.00000000 0.02837375
|
||
59 -0.01109384 0.00000000 0.00103335 -0.00029573 0.00000000
|
||
60 0.00000000 -0.06375142 0.00000000 0.00000000 0.11546090
|
||
61 0.21622994 0.00000000 0.20460019 0.71492459 0.00000000
|
||
62 -0.33358337 0.00000000 0.31972400 -0.09149999 0.00000000
|
||
63 0.00000000 0.33835620 0.00000000 0.00000000 -0.45694320
|
||
64 0.09670097 0.00000000 0.09149999 0.31972400 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.09645243 0.00000000 0.09241159 0.32290937 0.00000000
|
||
67 -0.74591509 0.00000000 0.71492459 -0.20460019 0.00000000
|
||
68 0.00000000 0.33835620 0.00000000 0.00000000 -0.45694320
|
||
69 -0.33272601 0.00000000 0.32290937 -0.09241159 0.00000000
|
||
70 0.00000000 0.78409368 0.00000000 0.00000000 -1.01138248
|
||
11 12 13 14 15
|
||
1 0.96301761 2.71294118 0.26812235 0.00000000 0.00000000
|
||
2 0.26216502 1.51264053 0.11821624 0.00000000 0.00000000
|
||
3 -1.29516140 -7.37430447 -0.56744306 0.00000000 0.00000000
|
||
4 -0.00243808 0.72503729 -0.00627786 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.31070715 1.13512547
|
||
6 0.00000000 0.00000000 0.00000000 1.13512547 0.31070715
|
||
7 0.00093138 -0.19997239 1.34663481 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 1.16998203 -4.27436697
|
||
9 0.00000000 0.00000000 0.00000000 -4.27436697 -1.16998203
|
||
10 0.00870921 0.77729781 -5.16149504 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.20809078 0.76023079
|
||
12 0.00000000 0.00000000 0.00000000 0.76023079 0.20809078
|
||
13 0.57149104 -0.93761308 1.02839152 0.00000000 0.00000000
|
||
14 0.02608007 0.05182249 -0.01059961 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.01115367 0.04074840
|
||
17 0.02608007 0.05182249 -0.01059961 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.04074840 0.01115367
|
||
19 0.01222962 0.06480537 0.01076241 0.00000000 0.00000000
|
||
20 0.23154499 1.04768510 0.10170566 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.08579479 -0.31343936
|
||
23 0.23154499 1.04768510 0.10170566 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.31343936 -0.08579479
|
||
25 0.37598776 0.96483501 -0.10193628 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -0.46029357 1.68161868
|
||
27 0.00000000 0.00000000 0.00000000 0.75204274 0.20584954
|
||
28 0.00310978 -0.11849122 0.87106353 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.20584954 0.75204274
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.20295430 0.74146538
|
||
32 0.00000000 0.00000000 0.00000000 1.68161868 0.46029357
|
||
33 0.00310978 -0.11849122 0.87106353 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.74146538 0.20295430
|
||
35 -0.00598693 -0.29232787 2.03172628 0.00000000 0.00000000
|
||
36 2.64791088 -0.79535978 0.21402019 0.00000000 0.00000000
|
||
37 1.41611474 -0.65254607 0.07191954 0.00000000 0.00000000
|
||
38 -6.89335282 3.15378178 -0.38423371 0.00000000 0.00000000
|
||
39 0.60817457 -0.46841493 0.05052807 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.41866219 1.52952421
|
||
41 0.00000000 0.00000000 0.00000000 1.52952421 0.41866219
|
||
42 0.22766312 -0.03411360 -1.45768141 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 1.58620488 -5.79497938
|
||
44 0.00000000 0.00000000 0.00000000 -5.79497938 -1.58620488
|
||
45 -0.87741416 0.13116136 5.61240869 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.30437705 1.11199933
|
||
47 0.00000000 0.00000000 0.00000000 1.11199933 0.30437705
|
||
48 0.67630031 -0.83515750 -1.23071138 0.00000000 0.00000000
|
||
49 0.05405420 -0.00818396 -0.01014520 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.01141201 -0.04169221
|
||
52 0.05405420 -0.00818396 -0.01014520 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.04169221 -0.01141201
|
||
54 0.05838739 -0.02628071 0.00851712 0.00000000 0.00000000
|
||
55 0.96657036 -0.40249818 0.07407913 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.08807792 0.32178044
|
||
58 0.96657036 -0.40249818 0.07407913 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.32178044 0.08807792
|
||
60 0.97516796 -0.23638226 -0.11531881 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -0.61925349 2.26235668
|
||
62 0.00000000 0.00000000 0.00000000 1.01175666 0.27693858
|
||
63 0.13657764 -0.01802793 -0.94350034 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.27693858 1.01175666
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.27480430 1.00395936
|
||
67 0.00000000 0.00000000 0.00000000 2.26235668 0.61925349
|
||
68 0.13657764 -0.01802793 -0.94350034 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 1.00395936 0.27480430
|
||
70 0.33315795 -0.04448090 -2.19373452 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 -0.40514747 0.78948991 0.02699084 1.77807012 0.00000000
|
||
6 -0.78948991 -0.40514747 -1.77807012 0.02699084 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 1.53954241 -3.00002660 -0.10227896 -6.73781055 0.00000000
|
||
9 3.00002660 1.53954241 6.73781055 -0.10227896 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 -0.38495581 0.75014346 0.01922188 1.26627576 0.00000000
|
||
12 -0.75014346 -0.38495581 -1.26627576 0.01922188 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.08463416
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005485
|
||
16 -0.02505289 0.04881928 -0.00084447 -0.05563110 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.08463416
|
||
18 -0.04881928 -0.02505289 0.05563110 -0.00084447 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.58581922
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00037963
|
||
22 0.17531898 -0.34163502 0.00647025 0.42623939 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.58581922
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20 0.00281856 0.00000000 0.00000000 -0.40578967 -0.84214647
|
||
21 0.50309869 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.08589517 -0.67221824 0.00000000 0.00000000
|
||
23 -0.00281856 0.00000000 0.00000000 -0.40578967 -0.84214647
|
||
24 0.00000000 -0.67221824 0.08589517 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.28240389 1.18914841
|
||
26 0.00000000 0.03115245 0.24380005 0.00000000 0.00000000
|
||
27 0.00000000 0.10903070 -0.01393180 0.00000000 0.00000000
|
||
28 0.00024672 0.00000000 0.00000000 0.35090551 -1.40857926
|
||
29 0.00000000 0.01393180 0.10903070 0.00000000 0.00000000
|
||
30 0.04403790 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.02917970 -0.22836125 0.00000000 0.00000000
|
||
32 0.00000000 0.24380005 -0.03115245 0.00000000 0.00000000
|
||
33 -0.00024672 0.00000000 0.00000000 0.35090551 -1.40857926
|
||
34 0.00000000 -0.22836125 0.02917970 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.95314328 -1.85835628
|
||
36 0.00000000 0.00000000 0.00000000 -1.65322721 5.19674180
|
||
37 0.00000000 0.00000000 0.00000000 0.34582483 -0.85509690
|
||
38 0.00000000 0.00000000 0.00000000 1.27763160 -4.80673329
|
||
39 0.00000000 0.00000000 0.00000000 0.45254026 -1.25403270
|
||
40 0.00000000 -0.00569768 -0.04459019 0.00000000 0.00000000
|
||
41 0.00000000 -0.04459019 0.00569768 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 -0.20179952 -1.46830931
|
||
43 0.00000000 0.01934906 0.15142635 0.00000000 0.00000000
|
||
44 0.00000000 0.15142635 -0.01934906 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 1.52863730 5.51568739
|
||
46 0.00000000 0.02357474 0.18449663 0.00000000 0.00000000
|
||
47 0.00000000 0.18449663 -0.02357474 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 -0.27106162 0.70214380
|
||
49 0.00415077 0.00000000 0.00000000 0.46181686 -0.55109967
|
||
50 0.74089142 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.10919854 0.85459110 0.00000000 0.00000000
|
||
52 -0.00415077 0.00000000 0.00000000 0.46181686 -0.55109967
|
||
53 0.00000000 0.85459110 -0.10919854 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 -0.86961486 0.63454948
|
||
55 -0.00218793 0.00000000 0.00000000 -0.44982053 0.86528519
|
||
56 -0.39053415 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.08219195 -0.64323670 0.00000000 0.00000000
|
||
58 0.00218793 0.00000000 0.00000000 -0.44982053 0.86528519
|
||
59 0.00000000 -0.64323670 0.08219195 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.35422106 -1.13642146
|
||
61 0.00000000 -0.03279272 -0.25663684 0.00000000 0.00000000
|
||
62 0.00000000 -0.11477149 0.01466535 0.00000000 0.00000000
|
||
63 0.00029987 0.00000000 0.00000000 -0.26736904 -1.49119178
|
||
64 0.00000000 -0.01466535 -0.11477149 0.00000000 0.00000000
|
||
65 0.05352602 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.02865872 0.22428399 0.00000000 0.00000000
|
||
67 0.00000000 -0.25663684 0.03279272 0.00000000 0.00000000
|
||
68 -0.00029987 0.00000000 0.00000000 -0.26736904 -1.49119178
|
||
69 0.00000000 0.22428399 -0.02865872 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.86615810 -2.04466387
|
||
61 62 63 64 65
|
||
1 7.58082213 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -1.59934597 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -5.16360914 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -2.01207107 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 -0.08945403 0.39898438 0.02483534 -1.36779419
|
||
6 0.00000000 0.39898438 0.08945403 1.36779419 0.02483534
|
||
7 0.76100021 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.65252828 -2.91041780 -0.15919649 8.76766889
|
||
9 0.00000000 -2.91041780 -0.65252828 -8.76766889 -0.15919649
|
||
10 -4.56735155 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 -0.03761435 0.16776815 0.01256569 -0.69204926
|
||
12 0.00000000 0.16776815 0.03761435 0.69204926 0.01256569
|
||
13 0.27740746 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.38258866 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00628380 0.02802711 -0.00010162 0.00559687
|
||
17 -0.38258866 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.02802711 0.00628380 -0.00559687 -0.00010162
|
||
19 -0.18475751 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.57435136 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00080586 0.00359430 -0.00014302 0.00787703
|
||
23 0.57435136 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00359430 0.00080586 -0.00787703 -0.00014302
|
||
25 0.36464960 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -0.36992919 1.64996453 0.08887645 -4.89482738
|
||
27 0.00000000 0.73788657 0.16543736 2.18903335 0.03974676
|
||
28 1.20603525 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 -0.16543736 0.73788657 0.03974676 -2.18903335
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.17559972 0.78321288 0.03902628 -2.14935326
|
||
32 0.00000000 1.64996453 0.36992919 4.89482738 0.08887645
|
||
33 1.20603525 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.78321288 0.17559972 2.14935326 0.03902628
|
||
35 2.43124203 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 7.75056774 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -1.66342850 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -5.16530044 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -2.05457674 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 -0.28480229 1.27028006 -0.01131520 0.62317885
|
||
41 0.00000000 1.27028006 0.28480229 -0.62317885 -0.01131520
|
||
42 -0.60476214 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 1.86767176 -8.33022155 0.06738106 -3.71097885
|
||
44 0.00000000 -8.33022155 -1.86767176 3.71097885 0.06738106
|
||
45 4.08371501 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 -0.13827530 0.61673784 -0.00616779 0.33968787
|
||
47 0.00000000 0.61673784 0.13827530 -0.33968787 -0.00616779
|
||
48 -0.36245198 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.35791402 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00321803 -0.01435312 -0.00042921 0.02363879
|
||
52 -0.35791402 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 -0.01435312 -0.00321803 -0.02363879 -0.00042921
|
||
54 -0.27882663 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.53791198 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00066668 0.00297355 -0.00015583 0.00858250
|
||
58 0.53791198 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00297355 0.00066668 -0.00858250 -0.00015583
|
||
60 0.56193233 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -1.04591692 4.66501655 -0.03725652 2.05188468
|
||
62 0.00000000 2.08625883 0.46774827 -0.91763073 -0.01666162
|
||
63 -1.07016675 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 -0.46774827 2.08625883 -0.01666162 0.91763073
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.46811714 2.08790410 -0.01556360 0.85715745
|
||
67 0.00000000 4.66501655 1.04591692 -2.05188468 -0.03725652
|
||
68 -1.07016675 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 2.08790410 0.46811714 -0.85715745 -0.01556360
|
||
70 -2.30149157 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 2.24630754 8.27913408 -6.72895068 -54.37509578 -56.30567096
|
||
2 -0.32346230 -1.74797333 1.61301506 26.32457793 27.11987422
|
||
3 -1.58284004 -5.29770703 3.93891528 31.87259384 33.69239732
|
||
4 -0.68366799 -2.29700658 1.61633304 15.39680334 15.61398527
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -1.29760648 -1.60944164 0.33392317 0.10396365 0.61641849
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 5.53313943 8.50141895 0.96840063 -0.33827558 -2.21106367
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.33939684 -0.58372457 -0.77997115 -0.01927830 0.24946724
|
||
14 -0.18379754 -0.28959562 0.12260643 -3.51917691 -3.61530906
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.18379754 -0.28959562 0.12260643 -3.51917691 -3.61530906
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.19208016 -0.68768157 0.70723291 -3.44866103 -3.58454027
|
||
20 0.11115614 0.41599518 -0.19420409 -3.27378862 -3.44029657
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.11115614 0.41599518 -0.19420409 -3.27378862 -3.44029657
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.79730715 0.87594926 -1.47135175 -3.22743408 -3.83858935
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -1.31555198 -2.15128650 -0.13086993 0.10951385 0.48461939
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 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 -1.31555198 -2.15128650 -0.13086993 0.10951385 0.48461939
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -2.39944898 -4.38452380 -1.34794957 0.18724680 0.84433881
|
||
36 -7.79714254 3.57494138 6.09587683 -55.01221795 55.68002416
|
||
37 1.55834578 -0.88041627 -1.48018389 26.63206337 -26.81757285
|
||
38 5.07392586 -2.16269181 -3.52809113 32.25450478 -33.32614508
|
||
39 2.19930790 -0.93924395 -1.44595899 15.57336069 -15.43676432
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -2.10455443 0.01196393 0.34686513 -0.11098531 0.61529259
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 10.22806047 -0.97921220 0.85260433 0.36363590 -2.20739510
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.66573423 0.07491103 -0.77000362 0.01633092 0.24971060
|
||
49 0.33093043 -0.03990560 -0.09732379 -3.56026400 3.57501199
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.33093043 -0.03990560 -0.09732379 -3.56026400 3.57501199
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.66822896 -0.29604660 -0.67009754 -3.48947901 3.54505488
|
||
55 -0.38588972 0.17743950 0.15759962 -3.31304051 3.40290577
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.38588972 0.17743950 0.15759962 -3.31304051 3.40290577
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -1.20315637 -0.02610417 1.43090025 -3.27105027 3.80167341
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -2.53763276 0.31632544 -0.10128562 -0.11503773 0.48340392
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 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 -2.53763276 0.31632544 -0.10128562 -0.11503773 0.48340392
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -4.97821583 0.82600453 -1.28305563 -0.19708006 0.84231203
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49440859
|
||
2 0.06716627
|
||
3 0.24279687
|
||
4 0.35032358
|
||
5 0.43271269
|
||
6 0.43271269
|
||
7 0.58724512
|
||
8 0.64827696
|
||
9 0.64827696
|
||
10 0.93427351
|
||
11 1.15757671
|
||
12 1.24043827
|
||
13 1.66072163
|
||
14 1.76158540
|
||
15 1.76158540
|
||
16 1.93621634
|
||
17 1.93621634
|
||
18 1.96488814
|
||
19 1.96488814
|
||
20 1.98162550
|
||
21 1.98162550
|
||
22 2.20883438
|
||
23 2.20883438
|
||
24 2.26077118
|
||
25 2.50319251
|
||
26 2.67784234
|
||
27 2.67784234
|
||
28 3.05368037
|
||
29 3.12245831
|
||
30 3.60796245
|
||
31 4.41160494
|
||
32 4.41160494
|
||
33 4.53751079
|
||
34 4.53751079
|
||
35 4.60555264
|
||
36 4.83633927
|
||
37 5.71819872
|
||
38 5.71819872
|
||
39 5.87888780
|
||
40 5.89340273
|
||
41 5.89340273
|
||
42 6.04436767
|
||
43 6.04436767
|
||
44 6.09334665
|
||
45 6.09334665
|
||
46 6.26798101
|
||
47 6.26798101
|
||
48 6.85912056
|
||
49 6.85912056
|
||
50 7.85499781
|
||
51 8.08801548
|
||
52 8.08801548
|
||
53 8.16721740
|
||
54 8.16721740
|
||
55 8.21622371
|
||
56 8.21622371
|
||
57 8.58151857
|
||
58 8.58151857
|
||
59 8.72638861
|
||
60 9.22638518
|
||
61 9.59788725
|
||
62 9.71140244
|
||
63 9.71140244
|
||
64 9.75927241
|
||
65 9.75927241
|
||
66 9.89410110
|
||
67 9.94265550
|
||
68 10.17296119
|
||
69 22.60818691
|
||
70 23.45456523
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49440859
|
||
2 0.06716627
|
||
3 0.24279687
|
||
4 0.35032358
|
||
5 0.43271269
|
||
6 0.43271269
|
||
7 0.58724512
|
||
8 0.64827696
|
||
9 0.64827696
|
||
10 0.93427351
|
||
11 1.15757671
|
||
12 1.24043827
|
||
13 1.66072163
|
||
14 1.76158540
|
||
15 1.76158540
|
||
16 1.93621634
|
||
17 1.93621634
|
||
18 1.96488814
|
||
19 1.96488814
|
||
20 1.98162550
|
||
21 1.98162550
|
||
22 2.20883438
|
||
23 2.20883438
|
||
24 2.26077118
|
||
25 2.50319251
|
||
26 2.67784234
|
||
27 2.67784234
|
||
28 3.05368037
|
||
29 3.12245831
|
||
30 3.60796245
|
||
31 4.41160494
|
||
32 4.41160494
|
||
33 4.53751079
|
||
34 4.53751079
|
||
35 4.60555264
|
||
36 4.83633927
|
||
37 5.71819872
|
||
38 5.71819872
|
||
39 5.87888780
|
||
40 5.89340273
|
||
41 5.89340273
|
||
42 6.04436767
|
||
43 6.04436767
|
||
44 6.09334665
|
||
45 6.09334665
|
||
46 6.26798101
|
||
47 6.26798101
|
||
48 6.85912056
|
||
49 6.85912056
|
||
50 7.85499781
|
||
51 8.08801548
|
||
52 8.08801548
|
||
53 8.16721740
|
||
54 8.16721740
|
||
55 8.21622371
|
||
56 8.21622371
|
||
57 8.58151857
|
||
58 8.58151857
|
||
59 8.72638861
|
||
60 9.22638518
|
||
61 9.59788725
|
||
62 9.71140244
|
||
63 9.71140244
|
||
64 9.75927241
|
||
65 9.75927241
|
||
66 9.89410110
|
||
67 9.94265550
|
||
68 10.17296119
|
||
69 22.60818691
|
||
70 23.45456523
|
||
|
||
Total CPU time for UHF = 3.832 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.931 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 | 0.568167 | 15.460610 |
|
||
| 2 | 0.615660 | 16.752959 |
|
||
| 3 | 0.751948 | 20.461554 |
|
||
| 4 | 0.791750 | 21.544604 |
|
||
| 5 | 0.850153 | 23.133835 |
|
||
| 6 | 0.906545 | 24.668356 |
|
||
| 7 | 0.939323 | 25.560273 |
|
||
| 8 | 0.939323 | 25.560273 |
|
||
| 9 | 1.007163 | 27.406303 |
|
||
| 10 | 1.007163 | 27.406303 |
|
||
| 11 | 1.099453 | 29.917628 |
|
||
| 12 | 1.143865 | 31.126147 |
|
||
| 13 | 1.154584 | 31.417830 |
|
||
| 14 | 1.154584 | 31.417830 |
|
||
| 15 | 1.179201 | 32.087706 |
|
||
| 16 | 1.179201 | 32.087706 |
|
||
| 17 | 1.441091 | 39.214082 |
|
||
| 18 | 1.464529 | 39.851856 |
|
||
| 19 | 1.682313 | 45.778063 |
|
||
| 20 | 1.728321 | 47.029998 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.453543 -13.453543| 0.060731 0.060731| 0.947745 0.947745| -13.395985 -13.395985|
|
||
| 2| 1.827687 1.827687| -0.870972 -0.870972| 0.972639 0.972639| 0.980546 0.980546|
|
||
| 3| 6.606839 6.606839| -0.273133 -0.273133| 0.989680 0.989680| 6.336525 6.336525|
|
||
| 4| 9.532790 9.532790| -1.055339 -1.055339| 0.962256 0.962256| 8.517283 8.517283|
|
||
| 5| 11.774712 11.774712| -0.607646 -0.607646| 0.979654 0.979654| 11.179429 11.179429|
|
||
| 6| 11.774712 11.774712| -0.607646 -0.607646| 0.979654 0.979654| 11.179429 11.179429|
|
||
| 7| 15.979754 15.979754| -1.224138 -1.224138| 0.830985 0.830985| 14.962513 14.962513|
|
||
| 8| 17.640515 17.640515| -0.827437 -0.827437| 0.958751 0.958751| 16.847209 16.847209|
|
||
| 9| 17.640515 17.640515| -0.827437 -0.827437| 0.958751 0.958751| 16.847209 16.847209|
|
||
| 10| 25.422877 25.422877| -1.033669 -1.033669| 0.780035 0.780035| 24.616579 24.616579|
|
||
| 11| 31.499267 31.499267| -0.185805 -0.185805| 0.192979 0.192979| 31.463410 31.463410|
|
||
| 12| 33.754045 33.754045| -2.358237 -2.358237| 0.232173 0.232173| 33.206525 33.206525|
|
||
| 13| 45.190537 45.190537| -1.248138 -1.248138| 0.662029 0.662029| 44.364234 44.364234|
|
||
| 14| 47.935180 47.935180| -0.981878 -0.981878| 0.756976 0.756976| 47.191922 47.191922|
|
||
| 15| 47.935180 47.935180| -0.981878 -0.981878| 0.756976 0.756976| 47.191922 47.191922|
|
||
| 16| 52.687130 52.687130| -1.501969 -1.501969| 0.263211 0.263211| 52.291796 52.291796|
|
||
| 17| 52.687130 52.687130| -1.501969 -1.501969| 0.263211 0.263211| 52.291796 52.291796|
|
||
| 18| 53.467330 53.467330| -0.930511 -0.930511| 0.801494 0.801494| 52.721531 52.721531|
|
||
| 19| 53.467330 53.467330| -0.930511 -0.930511| 0.801494 0.801494| 52.721531 52.721531|
|
||
| 20| 53.922776 53.922776| -0.613666 -0.613666| 0.895957 0.895957| 53.372958 53.372958|
|
||
| 21| 53.922776 53.922776| -0.613666 -0.613666| 0.895957 0.895957| 53.372958 53.372958|
|
||
| 22| 60.105445 60.105445| -1.226281 -1.226281| 0.910769 0.910769| 58.988586 58.988586|
|
||
| 23| 60.105445 60.105445| -1.226281 -1.226281| 0.910769 0.910769| 58.988586 58.988586|
|
||
| 24| 61.518717 61.518717| -6.860716 -6.860716| 0.061106 0.061106| 61.099485 61.099485|
|
||
| 25| 68.115338 68.115338| -1.274668 -1.274668| 0.356696 0.356696| 67.660668 67.660668|
|
||
| 26| 72.867802 72.867802| 0.742043 0.742043| 0.120498 0.120498| 72.957216 72.957216|
|
||
| 27| 72.867802 72.867802| 0.742043 0.742043| 0.120498 0.120498| 72.957216 72.957216|
|
||
| 28| 83.094875 83.094875| -0.468017 -0.468017| 0.380993 0.380993| 82.916564 82.916564|
|
||
| 29| 84.966418 84.966418| 2.723734 2.723734| 0.044834 0.044834| 85.088535 85.088535|
|
||
| 30| 98.177659 98.177659| 4.700425 4.700425| 0.035118 0.035118| 98.342730 98.342730|
|
||
| 31| 120.045885 120.045885| -1.013545 -1.013545| 0.819752 0.819752| 119.215029 119.215029|
|
||
| 32| 120.045885 120.045885| -1.013545 -1.013545| 0.819752 0.819752| 119.215029 119.215029|
|
||
| 33| 123.471958 123.471958| -1.381285 -1.381285| 0.672508 0.672508| 122.543032 122.543032|
|
||
| 34| 123.471958 123.471958| -1.381285 -1.381285| 0.672508 0.672508| 122.543032 122.543032|
|
||
| 35| 125.323471 125.323471| -0.366412 -0.366412| 0.598675 0.598675| 125.104109 125.104109|
|
||
| 36| 131.603495 131.603495| -1.415820 -1.415820| 0.673228 0.673228| 130.650326 130.650326|
|
||
| 37| 155.600113 155.600113| -0.256290 -0.256290| 0.791843 0.791843| 155.397171 155.397171|
|
||
| 38| 155.600113 155.600113| -0.256290 -0.256290| 0.791843 0.791843| 155.397171 155.397171|
|
||
| 39| 159.972685 159.972685| -0.839149 -0.839149| 0.359800 0.359800| 159.670760 159.670760|
|
||
| 40| 160.367657 160.367657| -0.948961 -0.948961| 0.928859 0.928859| 159.486206 159.486206|
|
||
| 41| 160.367657 160.367657| -0.948961 -0.948961| 0.928859 0.928859| 159.486206 159.486206|
|
||
| 42| 164.475622 164.475622| -1.285511 -1.285511| 0.937024 0.937024| 163.271067 163.271067|
|
||
| 43| 164.475622 164.475622| -1.285511 -1.285511| 0.937024 0.937024| 163.271067 163.271067|
|
||
| 44| 165.808408 165.808408| -1.386451 -1.386451| 0.929896 0.929896| 164.519153 164.519153|
|
||
| 45| 165.808408 165.808408| -1.386451 -1.386451| 0.929896 0.929896| 164.519153 164.519153|
|
||
| 46| 170.560451 170.560451| -2.045411 -2.045411| 0.784620 0.784620| 168.955580 168.955580|
|
||
| 47| 170.560451 170.560451| -2.045411 -2.045411| 0.784620 0.784620| 168.955580 168.955580|
|
||
| 48| 186.646177 186.646177| 1.018653 1.018653| 0.434432 0.434432| 187.088713 187.088713|
|
||
| 49| 186.646177 186.646177| 1.018653 1.018653| 0.434432 0.434432| 187.088713 187.088713|
|
||
| 50| 213.745378 213.745378| -2.384879 -2.384879| 0.151174 0.151174| 213.384845 213.384845|
|
||
| 51| 220.086111 220.086111| -2.853479 -2.853479| 0.488996 0.488996| 218.690771 218.690771|
|
||
| 52| 220.086111 220.086111| -2.853479 -2.853479| 0.488996 0.488996| 218.690771 218.690771|
|
||
| 53| 222.241305 222.241305| -3.547605 -3.547605| 0.336466 0.336466| 221.047656 221.047656|
|
||
| 54| 222.241305 222.241305| -3.547605 -3.547605| 0.336466 0.336466| 221.047656 221.047656|
|
||
| 55| 223.574835 223.574835| -3.092690 -3.092690| 0.598657 0.598657| 221.723376 221.723376|
|
||
| 56| 223.574835 223.574835| -3.092690 -3.092690| 0.598657 0.598657| 221.723376 221.723376|
|
||
| 57| 233.515014 233.515014| -4.601158 -4.601158| 0.111155 0.111155| 233.003574 233.003574|
|
||
| 58| 233.515014 233.515014| -4.601158 -4.601158| 0.111155 0.111155| 233.003574 233.003574|
|
||
| 59| 237.457129 237.457129| -5.127923 -5.127923| 0.159945 0.159945| 236.636943 236.636943|
|
||
| 60| 251.062729 251.062729| -3.923883 -3.923883| 0.545011 0.545011| 248.924168 248.924168|
|
||
| 61| 261.171815 261.171815| -3.909432 -3.909432| 0.225482 0.225482| 260.290307 260.290307|
|
||
| 62| 264.260720 264.260720| -2.370333 -2.370333| 0.793275 0.793275| 262.380395 262.380395|
|
||
| 63| 264.260720 264.260720| -2.370333 -2.370333| 0.793275 0.793275| 262.380395 262.380395|
|
||
| 64| 265.563329 265.563329| -2.468900 -2.468900| 0.741055 0.741055| 263.733739 263.733739|
|
||
| 65| 265.563329 265.563329| -2.468900 -2.468900| 0.741055 0.741055| 263.733739 263.733739|
|
||
| 66| 269.232204 269.232204| -2.628338 -2.628338| 0.824618 0.824618| 267.064829 267.064829|
|
||
| 67| 270.553437 270.553437| -2.993622 -2.993622| 0.516411 0.516411| 269.007497 269.007497|
|
||
| 68| 276.820374 276.820374| -7.950418 -7.950418| 0.154759 0.154759| 275.589978 275.589978|
|
||
| 69| 615.200101 615.200101| -1.088023 -1.088023| 0.966607 0.966607| 614.148411 614.148411|
|
||
| 70| 638.231228 638.231228| -5.402894 -5.402894| 0.218152 0.218152| 637.052576 637.052576|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.395985 eV
|
||
UG0W0 LUMO energy: 0.980546 eV
|
||
UG0W0 HOMO-LUMO gap : 14.376531 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.057529 au
|
||
RPA@UG0W0 correlation energy: -0.038097 au
|
||
GM@UG0W0 total energy : -1.090414 au
|
||
GM@UG0W0 correlation energy: -0.070982 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.217823 | 5.927270 |
|
||
| 2 | 0.299739 | 8.156307 |
|
||
| 3 | 0.453819 | 12.349037 |
|
||
| 4 | 0.494352 | 13.451996 |
|
||
| 5 | 0.544125 | 14.806403 |
|
||
| 6 | 0.544125 | 14.806403 |
|
||
| 7 | 0.548520 | 14.925998 |
|
||
| 8 | 0.582117 | 15.840199 |
|
||
| 9 | 0.621264 | 16.905455 |
|
||
| 10 | 0.621264 | 16.905455 |
|
||
| 11 | 0.702862 | 19.125852 |
|
||
| 12 | 0.753183 | 20.495164 |
|
||
| 13 | 0.795997 | 21.660174 |
|
||
| 14 | 0.795997 | 21.660174 |
|
||
| 15 | 0.823918 | 22.419940 |
|
||
| 16 | 0.823918 | 22.419940 |
|
||
| 17 | 1.084671 | 29.515414 |
|
||
| 18 | 1.109344 | 30.186784 |
|
||
| 19 | 1.288928 | 35.073527 |
|
||
| 20 | 1.314423 | 35.767260 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
Transition dipole moment (au)
|
||
---------------------------------------------------------------
|
||
# X Y Z dip. str. osc. str.
|
||
---------------------------------------------------------------
|
||
1 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
2 -0.000000 -0.000000 -1.480712 2.192508 0.438120
|
||
3 -0.000000 -0.000000 0.269460 0.072608 0.021967
|
||
4 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
6 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
7 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
8 0.000000 -0.000000 -0.239851 0.057528 0.022326
|
||
9 1.265930 0.430039 -0.000000 1.787513 0.740345
|
||
10 -0.430039 1.265930 -0.000000 1.787513 0.740345
|
||
11 -0.000000 -0.000000 0.591128 0.349432 0.163735
|
||
12 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
13 -0.223436 0.004413 0.000000 0.049943 0.026503
|
||
14 0.004413 0.223436 0.000000 0.049943 0.026503
|
||
15 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
16 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
17 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
18 -0.000000 0.000000 -0.149831 0.022449 0.016603
|
||
19 0.000000 0.000000 -0.067526 0.004560 0.003918
|
||
20 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 5.927270 eV f = 0.0000 <S**2> = 0.7498
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.683483
|
||
1A -> 4A = -0.177455
|
||
1B -> 2B = -0.683483
|
||
1B -> 4B = -0.177455
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 8.156307 eV f = 0.4381 <S**2> = 0.0824
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.692674
|
||
1A -> 3A = -0.120069
|
||
1B -> 2B = 0.692674
|
||
1B -> 3B = 0.120069
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.349037 eV f = 0.0220 <S**2> = 1.5247
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.131202
|
||
1A -> 3A = 0.684579
|
||
1B -> 2B = 0.131202
|
||
1B -> 3B = -0.684579
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.451996 eV f = 0.0000 <S**2> = 0.9311
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.676770
|
||
1A -> 4A = -0.188845
|
||
1B -> 3B = 0.676770
|
||
1B -> 4B = -0.188845
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 14.806403 eV f = 0.0000 <S**2> = 1.5546
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.389104
|
||
1A -> 6A = -0.586765
|
||
1B -> 5B = -0.431596
|
||
1B -> 6B = -0.556256
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 14.806403 eV f = 0.0000 <S**2> = 1.5546
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.586765
|
||
1A -> 6A = 0.389104
|
||
1B -> 5B = -0.556256
|
||
1B -> 6B = 0.431596
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 14.925998 eV f = 0.0000 <S**2> = 1.0468
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.166126
|
||
1A -> 3A = -0.202451
|
||
1A -> 4A = -0.654589
|
||
1B -> 2B = 0.166126
|
||
1B -> 3B = -0.202451
|
||
1B -> 4B = -0.654589
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.840199 eV f = 0.0223 <S**2> = 0.4234
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.106402
|
||
1A -> 4A = -0.696040
|
||
1B -> 3B = -0.106402
|
||
1B -> 4B = 0.696040
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.905455 eV f = 0.7403 <S**2> = 0.4714
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.700778
|
||
1B -> 5B = 0.700353
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.905455 eV f = 0.7403 <S**2> = 0.4714
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.700778
|
||
1B -> 6B = -0.700353
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.125852 eV f = 0.1637 <S**2> = 1.5597
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.699225
|
||
1B -> 7B = 0.699225
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 20.495164 eV f = 0.0000 <S**2> = 0.4196
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.703676
|
||
1B -> 7B = 0.703676
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 21.660174 eV f = 0.0265 <S**2> = 1.5275
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.697526
|
||
1B -> 8B = -0.179375
|
||
1B -> 9B = -0.677048
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.660174 eV f = 0.0265 <S**2> = 1.5275
|
||
-------------------------------------------------------------
|
||
1A -> 9A = -0.697526
|
||
1B -> 8B = 0.677048
|
||
1B -> 9B = -0.179375
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.419940 eV f = 0.0000 <S**2> = 0.4460
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.695828
|
||
1A -> 9A = -0.110082
|
||
1B -> 8B = 0.134992
|
||
1B -> 9B = 0.691428
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.419940 eV f = 0.0000 <S**2> = 0.4460
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.110082
|
||
1A -> 9A = -0.695828
|
||
1B -> 8B = -0.691428
|
||
1B -> 9B = 0.134992
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 29.515414 eV f = 0.0000 <S**2> = 1.5728
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.701223
|
||
1B -> 10B = 0.701223
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 30.186784 eV f = 0.0166 <S**2> = 0.4304
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.702893
|
||
1B -> 10B = 0.702893
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 35.073527 eV f = 0.0039 <S**2> = 1.3752
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.703345
|
||
1B -> 11B = -0.703345
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 35.767260 eV f = 0.0000 <S**2> = 1.0307
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.669066
|
||
1A -> 12A = 0.223850
|
||
1B -> 11B = -0.669066
|
||
1B -> 12B = 0.223850
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.200365
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0194324179
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.538 seconds
|
||
|
||
Total CPU time for QuAcK = 21.495 seconds
|
||
|