2612 lines
187 KiB
Plaintext
2612 lines
187 KiB
Plaintext
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210 significant shell pairs computed in 0.000104 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.559209 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 1.7952398192
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------------------
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Nuclear repulsion energy = 0.5570286428
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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 = 1.232 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 | -1.0578505296 | -0.7000229403 | 1.000000 |
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| 2 | -1.1074586429 | -0.6158737459 | 0.023458 |
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| 3 | -1.1098478030 | -0.5989268991 | 0.009883 |
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| 4 | -1.1103412682 | -0.5949822233 | 0.007165 |
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| 5 | -1.1106275039 | -0.5937799155 | 0.005776 |
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| 6 | -1.1108208736 | -0.5932649986 | 0.004796 |
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| 7 | -1.1109535706 | -0.5929788023 | 0.003982 |
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| 8 | -1.1110449188 | -0.5927972052 | 0.003306 |
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| 9 | -1.1111078970 | -0.5926756199 | 0.002747 |
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| 10 | -1.1111513584 | -0.5925925616 | 0.002282 |
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| 11 | -1.1111813712 | -0.5925353980 | 0.001897 |
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| 12 | -1.1112021063 | -0.5924959449 | 0.001577 |
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| 13 | -1.1112164364 | -0.5924686850 | 0.001311 |
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|
| 14 | -1.1112263421 | -0.5924498411 | 0.001090 |
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| 15 | -1.1112331905 | -0.5924368123 | 0.000906 |
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| 16 | -1.1112379256 | -0.5924278031 | 0.000754 |
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| 17 | -1.1112411998 | -0.5924215731 | 0.000627 |
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| 18 | -1.1112434640 | -0.5924172647 | 0.000521 |
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|
| 19 | -1.1112450298 | -0.5924142852 | 0.000433 |
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|
| 20 | -1.1112461126 | -0.5924122247 | 0.000360 |
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|
| 21 | -1.1112468615 | -0.5924107997 | 0.000300 |
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|
| 22 | -1.1112473793 | -0.5924098142 | 0.000249 |
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|
| 23 | -1.1112477375 | -0.5924091326 | 0.000207 |
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|
| 24 | -1.1112479852 | -0.5924086612 | 0.000172 |
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||
|
| 25 | -1.1112481565 | -0.5924083352 | 0.000143 |
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|
| 26 | -1.1112482750 | -0.5924081098 | 0.000119 |
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|
| 27 | -1.1112483569 | -0.5924079539 | 0.000099 |
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||
|
| 28 | -1.1112484136 | -0.5924078460 | 0.000082 |
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|
| 29 | -1.1112484527 | -0.5924077715 | 0.000069 |
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|
| 30 | -1.1112484798 | -0.5924077199 | 0.000057 |
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|
| 31 | -1.1112484986 | -0.5924076842 | 0.000047 |
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|
| 32 | -1.1112485116 | -0.5924076595 | 0.000039 |
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|
| 33 | -1.1112485205 | -0.5924076425 | 0.000033 |
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|
| 34 | -1.1112485267 | -0.5924076307 | 0.000027 |
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|
| 35 | -1.1112485310 | -0.5924076225 | 0.000023 |
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|
| 36 | -1.1112485340 | -0.5924076169 | 0.000019 |
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|
| 37 | -1.1112485360 | -0.5924076130 | 0.000016 |
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|
| 38 | -1.1112485374 | -0.5924076103 | 0.000013 |
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|
| 39 | -1.1112485384 | -0.5924076084 | 0.000011 |
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|
| 40 | -1.1112485391 | -0.5924076071 | 0.000009 |
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|
| 41 | -1.1112485396 | -0.5924076062 | 0.000008 |
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||
|
| 42 | -1.1112485399 | -0.5924076056 | 0.000006 |
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|
| 43 | -1.1112485401 | -0.5924076052 | 0.000005 |
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||
|
| 44 | -1.1112485403 | -0.5924076049 | 0.000004 |
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||
|
| 45 | -1.1112485404 | -0.5924076047 | 0.000004 |
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||
|
| 46 | -1.1112485405 | -0.5924076045 | 0.000003 |
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||
|
| 47 | -1.1112485405 | -0.5924076044 | 0.000002 |
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||
|
| 48 | -1.1112485405 | -0.5924076044 | 0.000002 |
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||
|
| 49 | -1.1112485406 | -0.5924076043 | 0.000002 |
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||
|
| 50 | -1.1112485406 | -0.5924076043 | 0.000001 |
|
||
|
| 51 | -1.1112485406 | -0.5924076043 | 0.000001 |
|
||
|
| 52 | -1.1112485406 | -0.5924076043 | 0.000001 |
|
||
|
| 53 | -1.1112485406 | -0.5924076042 | 0.000001 |
|
||
|
| 54 | -1.1112485406 | -0.5924076042 | 0.000001 |
|
||
|
| 55 | -1.1112485406 | -0.5924076042 | 0.000001 |
|
||
|
| 56 | -1.1112485406 | -0.5924076042 | 0.000000 |
|
||
|
| 57 | -1.1112485406 | -0.5924076042 | 0.000000 |
|
||
|
| 58 | -1.1112485406 | -0.5924076042 | 0.000000 |
|
||
|
| 59 | -1.1112485406 | -0.5924076042 | 0.000000 |
|
||
|
| 60 | -1.1112485406 | -0.5924076042 | 0.000000 |
|
||
|
| 61 | -1.1112485406 | -0.5924076042 | 0.000000 |
|
||
|
| 62 | -1.1112485406 | -0.5924076042 | 0.000000 |
|
||
|
| 63 | -1.1112485406 | -0.5924076042 | 0.000000 |
|
||
|
| 64 | -1.1112485406 | -0.5924076042 | 0.000000 |
|
||
|
| 65 | -1.1112485406 | -0.5924076042 | 0.000000 |
|
||
|
----------------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
Summary
|
||
|
-------------------------------------------------
|
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|
One-electron energy: -2.2606847877 au
|
||
|
One-electron a energy: -1.1303423938 au
|
||
|
One-electron b energy: -1.1303423938 au
|
||
|
Kinetic energy: 0.9515750331 au
|
||
|
Kinetic a energy: 0.4757875166 au
|
||
|
Kinetic b energy: 0.4757875166 au
|
||
|
Potential energy: -3.2122598208 au
|
||
|
Potential a energy: -1.6061299104 au
|
||
|
Potential b energy: -1.6061299104 au
|
||
|
-------------------------------------------------
|
||
|
Two-electron energy: 0.5924076042 au
|
||
|
Two-electron aa energy: -0.0000000000 au
|
||
|
Two-electron ab energy: 0.5924076042 au
|
||
|
Two-electron bb energy: 0.0000000000 au
|
||
|
Hartree energy: 1.1848152084 au
|
||
|
Hartree aa energy: 0.2962038021 au
|
||
|
Hartree ab energy: 0.5924076042 au
|
||
|
Hartree bb energy: 0.2962038021 au
|
||
|
Exchange energy: -0.5924076042 au
|
||
|
Exchange a energy: -0.2962038021 au
|
||
|
Exchange b energy: -0.2962038021 au
|
||
|
-------------------------------------------------
|
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|
Electronic energy: -1.6682771834 au
|
||
|
Nuclear repulsion: 0.5570286428 au
|
||
|
UHF energy: -1.1112485406 au
|
||
|
-------------------------------------------------
|
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|
UHF HOMO a energy: -14.637951 eV
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|
UHF LUMO a energy: 3.185445 eV
|
||
|
UHF HOMOa-LUMOa gap: 17.823396 eV
|
||
|
-------------------------------------------------
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|
UHF HOMO b energy: -14.637951 eV
|
||
|
UHF LUMO b energy: 3.185445 eV
|
||
|
UHF HOMOb-LUMOb gap : 17.823396 eV
|
||
|
-------------------------------------------------
|
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|
S (exact) : 1.000000
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||
|
S : 1.000000
|
||
|
<S**2> (exact) : 0.000000
|
||
|
<S**2> : 0.000000
|
||
|
-------------------------------------------------
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|
Dipole moment (Debye)
|
||
|
X Y Z Tot.
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||
|
-0.000000 -0.000000 0.000000 0.000000
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||
|
-------------------------------------------------
|
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|
|
||
|
-----------------------------------------
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|
UHF spin-up orbital coefficients
|
||
|
-----------------------------------------
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|
1 2 3 4 5
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|
1 -0.74294636 0.46060592 0.08014249 -0.19160156 0.00000000
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||
|
2 0.03172214 0.13734234 0.19450764 0.51658348 0.00000000
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||
|
3 0.09749753 -0.57502663 -1.65317962 -1.85275323 0.00000000
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||
|
4 0.09371030 1.98142388 1.11742960 2.78846137 0.00000000
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||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.04041579
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.47259837
|
||
|
7 -0.00480147 0.01289672 0.00208300 0.07789195 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.14458927
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||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.69074166
|
||
|
10 -0.00537836 -0.01556259 -0.03399303 -0.09710351 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.07272903
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.85045043
|
||
|
13 -0.02228675 0.11063305 0.00538060 0.65092392 0.00000000
|
||
|
14 -0.00114394 0.00524745 0.01470088 0.01233190 0.00000000
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00027959
|
||
|
17 -0.00114394 0.00524745 0.01470088 0.01233190 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00326938
|
||
|
19 -0.00240592 0.01186231 0.01564374 0.03467994 0.00000000
|
||
|
20 0.00036327 0.07358429 0.20054352 0.22957698 0.00000000
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00016098
|
||
|
23 0.00036327 0.07358429 0.20054352 0.22957698 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00188235
|
||
|
25 -0.00397344 0.14454922 0.17858775 0.46777549 0.00000000
|
||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.05878231
|
||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.30739926
|
||
|
28 -0.00092524 0.00956245 0.00275282 0.04523975 0.00000000
|
||
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.02628825
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.02640040
|
||
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.68736565
|
||
|
33 -0.00092524 0.00956245 0.00275282 0.04523975 0.00000000
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.30871077
|
||
|
35 -0.00277499 0.04151298 0.00987216 0.16718968 0.00000000
|
||
|
36 -0.74294510 -0.46060667 0.08014250 0.19160172 0.00000000
|
||
|
37 0.03172223 -0.13734237 0.19450733 -0.51658387 0.00000000
|
||
|
38 0.09749784 0.57502793 -1.65317804 1.85275510 0.00000000
|
||
|
39 0.09371051 -1.98142478 1.11742598 -2.78846225 0.00000000
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.04041577
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.47259820
|
||
|
42 0.00480148 0.01289677 -0.00208295 0.07789185 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.14458922
|
||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.69074108
|
||
|
45 0.00537834 -0.01556277 0.03399297 -0.09710320 0.00000000
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.07272898
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.85044985
|
||
|
48 0.02228676 0.11063325 -0.00538024 0.65092360 0.00000000
|
||
|
49 -0.00114394 -0.00524746 0.01470087 -0.01233191 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00027959
|
||
|
52 -0.00114394 -0.00524746 0.01470087 -0.01233191 0.00000000
|
||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00326938
|
||
|
54 -0.00240592 -0.01186232 0.01564371 -0.03467995 0.00000000
|
||
|
55 0.00036327 -0.07358442 0.20054334 -0.22957725 0.00000000
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00016098
|
||
|
58 0.00036327 -0.07358442 0.20054334 -0.22957725 0.00000000
|
||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00188237
|
||
|
60 -0.00397343 -0.14454935 0.17858740 -0.46777571 0.00000000
|
||
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.05878229
|
||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.30739916
|
||
|
63 0.00092524 0.00956249 -0.00275279 0.04523969 0.00000000
|
||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.02628824
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.02640040
|
||
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.68736541
|
||
|
68 0.00092524 0.00956249 -0.00275279 0.04523969 0.00000000
|
||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.30871066
|
||
|
70 0.00277499 0.04151306 -0.00987204 0.16718954 0.00000000
|
||
|
6 7 8 9 10
|
||
|
1 0.00000000 -0.22905840 0.00000000 0.00000000 0.21892718
|
||
|
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28 0.00000000 -0.41688674 0.00000000 0.00000000 0.15917335
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29 -0.30739926 0.00000000 0.06318061 -0.41875028 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 -0.30871077 0.00000000 0.06595007 -0.43710582 0.00000000
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32 0.05878231 0.00000000 0.93635409 0.14127614 0.00000000
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33 0.00000000 -0.41688674 0.00000000 0.00000000 0.15917335
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42 0.00000000 0.63430042 0.00000000 0.00000000 0.27168845
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47 0.07272898 0.00000000 -1.76463499 -0.26624631 0.00000000
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48 0.00000000 1.43647320 0.00000000 0.00000000 6.25399093
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11 12 13 14 15
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1 1.88425345 -1.93966165 0.00000000 0.00000000 0.00000000
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2 0.93157573 -1.58585808 0.00000000 0.00000000 0.00000000
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4 0.27988640 -1.28489495 0.00000000 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.24865826 1.42024762 0.00000000
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7 -0.22442081 -0.06293655 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 -0.93708247 -5.35228208 0.00000000
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9 0.00000000 0.00000000 -5.35228208 0.93708247 0.00000000
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14 0.03535753 -0.02557742 0.00000000 0.00000000 -0.08428319
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000064
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20 0.72445431 -0.82654753 0.00000000 0.00000000 0.57129683
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26 0.00000000 0.00000000 0.36842388 2.10430630 0.00000000
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28 -0.15161444 -0.04392085 0.00000000 0.00000000 -0.01472331
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29 0.00000000 0.00000000 0.16476417 0.94107439 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000011
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31 0.00000000 0.00000000 0.16542587 0.94485381 0.00000000
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32 0.00000000 0.00000000 2.10430630 -0.36842388 0.00000000
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33 -0.15161444 -0.04392085 0.00000000 0.00000000 0.01472331
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34 0.00000000 0.00000000 0.94485381 -0.16542587 0.00000000
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35 -0.32803127 -0.18580087 0.00000000 0.00000000 0.00000000
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36 1.88425214 1.93966335 0.00000000 0.00000000 0.00000000
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37 0.93157507 1.58585882 0.00000000 0.00000000 0.00000000
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38 -4.26793804 -8.70861137 0.00000000 0.00000000 0.00000000
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39 0.27988601 1.28489504 0.00000000 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.24865818 1.42024717 0.00000000
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41 0.00000000 0.00000000 1.42024717 -0.24865818 0.00000000
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42 0.22442057 -0.06293625 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 -0.93708216 -5.35228030 0.00000000
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44 0.00000000 0.00000000 -5.35228030 0.93708216 0.00000000
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45 -0.83445405 0.02065656 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.16892121 0.96481795 0.00000000
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47 0.00000000 0.00000000 0.96481795 -0.16892121 0.00000000
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48 0.40114604 1.53007941 0.00000000 0.00000000 0.00000000
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49 0.03535752 0.02557745 0.00000000 0.00000000 -0.08428318
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000064
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51 0.00000000 0.00000000 -0.00184441 -0.01053461 0.00000000
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52 0.03535752 0.02557745 0.00000000 0.00000000 0.08428318
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53 0.00000000 0.00000000 -0.01053461 0.00184441 0.00000000
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54 0.05511640 0.07697478 0.00000000 0.00000000 0.00000000
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55 0.72445349 0.82654819 0.00000000 0.00000000 0.57129671
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56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000436
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57 0.00000000 0.00000000 0.00872301 0.04982273 0.00000000
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58 0.72445349 0.82654819 0.00000000 0.00000000 -0.57129671
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59 0.00000000 0.00000000 0.04982273 -0.00872301 0.00000000
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60 0.62237362 0.98401918 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.36842377 2.10430564 0.00000000
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62 0.00000000 0.00000000 0.94107409 -0.16476412 0.00000000
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63 0.15161430 -0.04392065 0.00000000 0.00000000 0.01472331
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64 0.00000000 0.00000000 0.16476412 0.94107409 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000011
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66 0.00000000 0.00000000 0.16542582 0.94485349 0.00000000
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67 0.00000000 0.00000000 2.10430564 -0.36842377 0.00000000
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68 0.15161430 -0.04392065 0.00000000 0.00000000 -0.01472331
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69 0.00000000 0.00000000 0.94485349 -0.16542582 0.00000000
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70 0.32803078 -0.18580043 0.00000000 0.00000000 0.00000000
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16 17 18 19 20
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1 0.00000000 -0.45969063 0.00000000 0.00000000 0.00000000
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2 0.00000000 -0.21937003 0.00000000 0.00000000 0.00000000
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3 0.00000000 1.37081694 0.00000000 0.00000000 0.00000000
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4 0.00000000 -0.19289512 0.00000000 0.00000000 0.00000000
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5 0.00000000 0.00000000 -0.20525252 -1.63294276 -0.15021199
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6 0.00000000 0.00000000 -1.63294276 0.20525252 0.49676568
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7 0.00000000 -1.46387801 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.78194939 6.22101297 0.57246555
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9 0.00000000 0.00000000 6.22101297 -0.78194939 -1.89319925
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10 0.00000000 5.69215001 0.00000000 0.00000000 0.00000000
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11 0.00000000 0.00000000 -0.21749348 -1.73032907 -0.07596861
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12 0.00000000 0.00000000 -1.73032907 0.21749348 0.25123557
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13 0.00000000 -1.43693280 0.00000000 0.00000000 0.00000000
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14 0.00000056 -0.02736450 0.00000000 0.00000000 0.00000000
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15 0.09732185 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00286809 0.02281786 0.03066314
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17 -0.00000056 -0.02736450 0.00000000 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.02281786 -0.00286809 -0.10140598
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19 0.00000000 0.05486775 0.00000000 0.00000000 0.00000000
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20 -0.00000377 -0.09274064 0.00000000 0.00000000 0.00000000
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21 -0.65967676 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.04570843 -0.36364595 -0.20639172
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23 0.00000377 -0.09274064 0.00000000 0.00000000 0.00000000
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24 0.00000000 0.00000000 -0.36364595 0.04570843 0.68255748
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25 0.00000000 -0.44188132 0.00000000 0.00000000 0.00000000
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26 0.00000000 0.00000000 -0.29916609 -2.38009796 -0.22413842
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27 0.00000000 0.00000000 -1.06441217 0.13379114 0.33149598
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28 0.00000010 -0.97873167 0.00000000 0.00000000 0.00000000
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29 0.00000000 0.00000000 -0.13379114 -1.06441217 -0.10023775
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30 0.01700101 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 -0.14282692 -1.13629873 -0.08550844
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32 0.00000000 0.00000000 -2.38009796 0.29916609 0.74124755
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33 -0.00000010 -0.97873167 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 -1.13629873 0.14282692 0.28278473
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35 0.00000000 -2.22220484 0.00000000 0.00000000 0.00000000
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36 0.00000000 -0.45969092 0.00000000 0.00000000 0.00000000
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37 0.00000000 -0.21936997 0.00000000 0.00000000 0.00000000
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38 0.00000000 1.37081852 0.00000000 0.00000000 0.00000000
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39 0.00000000 -0.19289500 0.00000000 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.20525256 1.63294310 -0.15021213
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41 0.00000000 0.00000000 1.63294310 -0.20525256 0.49676613
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42 0.00000000 1.46387798 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 -0.78194954 -6.22101420 0.57246607
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44 0.00000000 0.00000000 -6.22101420 0.78194954 -1.89320099
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45 0.00000000 -5.69214992 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.21749350 1.73032926 -0.07596871
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47 0.00000000 0.00000000 1.73032926 -0.21749350 0.25123592
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48 0.00000000 1.43693198 0.00000000 0.00000000 0.00000000
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49 0.00000056 -0.02736450 0.00000000 0.00000000 0.00000000
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50 0.09732184 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00286808 0.02281783 -0.03066314
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52 -0.00000056 -0.02736450 0.00000000 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.02281783 -0.00286808 0.10140598
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54 0.00000000 0.05486776 0.00000000 0.00000000 0.00000000
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55 -0.00000377 -0.09274072 0.00000000 0.00000000 0.00000000
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56 -0.65967662 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.04570840 -0.36364576 0.20639171
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58 0.00000377 -0.09274072 0.00000000 0.00000000 0.00000000
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59 0.00000000 0.00000000 -0.36364576 0.04570840 -0.68255747
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60 0.00000000 -0.44188109 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.29916616 2.38009847 -0.22413862
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62 0.00000000 0.00000000 1.06441239 -0.13379117 0.33149628
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63 -0.00000010 0.97873164 0.00000000 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.13379117 1.06441239 -0.10023784
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65 -0.01700102 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.14282695 1.13629897 -0.08550853
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67 0.00000000 0.00000000 2.38009847 -0.29916616 0.74124821
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68 0.00000010 0.97873164 0.00000000 0.00000000 0.00000000
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69 0.00000000 0.00000000 1.13629897 -0.14282695 0.28278504
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70 0.00000000 2.22220474 0.00000000 0.00000000 0.00000000
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21 22 23 24 25
|
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1 0.00000000 0.00000000 0.00000000 -0.28086665 1.00883721
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2 0.00000000 0.00000000 0.00000000 2.21421064 0.64950447
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3 0.00000000 0.00000000 0.00000000 6.08834422 -3.58769875
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4 0.00000000 0.00000000 0.00000000 1.12497147 0.17837259
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5 0.49676568 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.15021199 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.30322413 -0.03465490
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8 -1.89319925 0.00000000 0.00000000 0.00000000 0.00000000
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9 -0.57246555 0.00000000 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.33505892 0.29234967
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11 0.25123557 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.07596861 0.00000000 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.00000000 5.12575977 -0.65064467
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14 0.00000000 0.10018617 -0.00013352 0.03219496 0.02007286
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18 -0.03066314 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.10583908 0.17704143
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20 0.00000000 -0.82396074 0.00109811 0.06699586 1.51732169
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21 0.00000000 0.00126799 0.95142791 0.00000000 0.00000000
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22 0.68255748 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.82396074 -0.00109811 0.06699586 1.51732169
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24 0.20639172 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.00000000 3.22917912 0.12692488
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26 0.74124755 0.00000000 0.00000000 0.00000000 0.00000000
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27 0.10023775 0.00000000 0.00000000 0.00000000 0.00000000
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28 0.00000000 -0.00694354 0.00000925 0.18578076 -0.02237143
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29 0.33149598 0.00000000 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00001069 0.00801771 0.00000000 0.00000000
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31 0.28278473 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.22413842 0.00000000 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00694354 -0.00000925 0.18578076 -0.02237143
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34 0.08550844 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.95336813 -0.09889713
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36 0.00000000 0.00000000 0.00000000 0.28086676 1.00883680
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37 0.00000000 0.00000000 0.00000000 -2.21421068 0.64950457
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38 0.00000000 0.00000000 0.00000000 -6.08834453 -3.58769441
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31 32 33 34 35
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.98965477
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44 7.13821382 -4.73410530 -10.73460723 -2.04582258 -0.00000000
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36 37 38 39 40
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 42 43 44 45
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51 0.00000000 0.00000000 0.00000000 0.00000000 -0.12042156
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||
|
52 -0.19209725 0.10149888 0.61637017 0.51007881 0.00000000
|
||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.23678173
|
||
|
54 0.55763345 0.14223417 -0.34381011 0.26180068 0.00000000
|
||
|
55 0.39056354 0.72599388 -0.76796256 -0.70080319 0.00000000
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.16715564
|
||
|
58 0.39056354 0.72599388 -0.76796256 -0.70080319 0.00000000
|
||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.32867371
|
||
|
60 -1.87023947 7.95346935 0.51962434 -0.84553117 0.00000000
|
||
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -1.89234379
|
||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -1.66402159
|
||
|
63 -2.59443892 3.43539572 0.97788073 -0.36504935 0.00000000
|
||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.84628187
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.61115434
|
||
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -3.72086538
|
||
|
68 -2.59443892 3.43539572 0.97788073 -0.36504935 0.00000000
|
||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -1.20169656
|
||
|
70 -3.33588683 5.70880681 2.07072786 -0.42760225 0.00000000
|
||
|
61 62 63 64 65
|
||
|
1 0.00000000 0.00000000 0.00000000 -0.98572507 0.00000000
|
||
|
2 0.00000000 0.00000000 0.00000000 -10.23052822 0.00000000
|
||
|
3 0.00000000 0.00000000 0.00000000 -1.04033539 0.00000000
|
||
|
4 0.00000000 0.00000000 0.00000000 0.22664977 0.00000000
|
||
|
5 -1.22726350 -0.84860049 -0.09006964 0.00000000 -0.05879067
|
||
|
6 0.62415707 -0.09006964 0.84860049 0.00000000 -0.04948717
|
||
|
7 0.00000000 0.00000000 0.00000000 9.49551667 0.00000000
|
||
|
8 6.94199129 5.98153499 0.63487435 0.00000000 0.79178527
|
||
|
9 -3.53053194 0.63487435 -5.98153499 0.00000000 0.66648685
|
||
|
10 0.00000000 0.00000000 0.00000000 -40.79088350 0.00000000
|
||
|
11 -0.53134178 -0.40764492 -0.04326704 0.00000000 -0.24954270
|
||
|
12 0.27022781 -0.04326704 0.40764492 0.00000000 -0.21005307
|
||
|
13 0.00000000 0.00000000 0.00000000 -1.52340707 0.00000000
|
||
|
14 0.00000000 0.00000000 0.00000000 0.19005706 0.00000000
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.23678182 0.11008271 0.01168407 0.00000000 -0.65259518
|
||
|
17 0.00000000 0.00000000 0.00000000 0.19005706 0.00000000
|
||
|
18 -0.12042161 0.01168407 -0.11008271 0.00000000 -0.54932331
|
||
|
19 0.00000000 0.00000000 0.00000000 0.34641628 0.00000000
|
||
|
20 0.00000000 0.00000000 0.00000000 -1.06232253 0.00000000
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.32867365 -0.06124433 -0.00650041 0.00000000 -0.55885581
|
||
|
23 0.00000000 0.00000000 0.00000000 -1.06232253 0.00000000
|
||
|
24 -0.16715562 -0.00650041 0.06124433 0.00000000 -0.47041800
|
||
|
25 0.00000000 0.00000000 0.00000000 -8.72674404 0.00000000
|
||
|
26 -3.72086850 -3.38694708 -0.35948729 0.00000000 -0.48941605
|
||
|
27 0.84628258 -0.16076760 1.51468878 0.00000000 -0.18423722
|
||
|
28 0.00000000 0.00000000 0.00000000 6.98164915 0.00000000
|
||
|
29 -1.66402298 -1.51468878 -0.16076760 0.00000000 -0.21887351
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 -1.20169797 -1.52872981 -0.16225791 0.00000000 -1.25808450
|
||
|
32 1.89234537 -0.35948729 3.38694708 0.00000000 -0.41196695
|
||
|
33 0.00000000 0.00000000 0.00000000 6.98164915 0.00000000
|
||
|
34 0.61115505 -0.16225791 1.52872981 0.00000000 -1.05899517
|
||
|
35 0.00000000 0.00000000 0.00000000 13.52005081 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.98572549 0.00000000
|
||
|
37 0.00000000 0.00000000 0.00000000 10.23052805 0.00000000
|
||
|
38 0.00000000 0.00000000 0.00000000 1.04033511 0.00000000
|
||
|
39 0.00000000 0.00000000 0.00000000 -0.22664988 0.00000000
|
||
|
40 1.22726270 -0.84860184 -0.09006978 0.00000000 0.05879069
|
||
|
41 -0.62415667 -0.09006978 0.84860184 0.00000000 0.04948718
|
||
|
42 0.00000000 0.00000000 0.00000000 9.49551674 0.00000000
|
||
|
43 -6.94198578 5.98154271 0.63487517 0.00000000 -0.79178541
|
||
|
44 3.53052914 0.63487517 -5.98154271 0.00000000 -0.66648697
|
||
|
45 0.00000000 0.00000000 0.00000000 -40.79088362 0.00000000
|
||
|
46 0.53134141 -0.40764550 -0.04326710 0.00000000 0.24954271
|
||
|
47 -0.27022762 -0.04326710 0.40764550 0.00000000 0.21005308
|
||
|
48 0.00000000 0.00000000 0.00000000 -1.52340708 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 -0.19005707 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.23678173 -0.11008302 -0.01168411 0.00000000 -0.65259519
|
||
|
52 0.00000000 0.00000000 0.00000000 -0.19005707 0.00000000
|
||
|
53 -0.12042156 -0.01168411 0.11008302 0.00000000 -0.54932332
|
||
|
54 0.00000000 0.00000000 0.00000000 -0.34641630 0.00000000
|
||
|
55 0.00000000 0.00000000 0.00000000 1.06232255 0.00000000
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.32867371 0.06124394 0.00650037 0.00000000 -0.55885580
|
||
|
58 0.00000000 0.00000000 0.00000000 1.06232255 0.00000000
|
||
|
59 -0.16715564 0.00650037 -0.06124394 0.00000000 -0.47041800
|
||
|
60 0.00000000 0.00000000 0.00000000 8.72674414 0.00000000
|
||
|
61 3.72086538 -3.38695122 -0.35948773 0.00000000 0.48941613
|
||
|
62 -0.84628187 -0.16076780 1.51469063 0.00000000 0.18423725
|
||
|
63 0.00000000 0.00000000 0.00000000 6.98164920 0.00000000
|
||
|
64 1.66402159 -1.51469063 -0.16076780 0.00000000 0.21887355
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 1.20169656 -1.52873110 -0.16225804 0.00000000 1.25808454
|
||
|
67 -1.89234379 -0.35948773 3.38695122 0.00000000 0.41196702
|
||
|
68 0.00000000 0.00000000 0.00000000 6.98164920 0.00000000
|
||
|
69 -0.61115434 -0.16225804 1.52873110 0.00000000 1.05899521
|
||
|
70 0.00000000 0.00000000 0.00000000 13.52005081 0.00000000
|
||
|
66 67 68 69 70
|
||
|
1 0.00000000 -0.82771671 1.52866027 54.71395792 -60.55090934
|
||
|
2 0.00000000 1.29196483 3.00408091 -26.57440043 29.10779099
|
||
|
3 0.00000000 0.88945314 0.58201837 -31.72180929 39.50797834
|
||
|
4 0.00000000 0.14496778 -0.00082576 -15.55845925 16.77322647
|
||
|
5 -0.04948717 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
6 0.05879067 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.68722409 -1.65881807 0.39101095 1.71164118
|
||
|
8 0.66648685 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
9 -0.79178527 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 1.79841853 10.36850697 -0.67946369 -4.76359374
|
||
|
11 -0.21005307 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
12 0.24954270 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 -0.48449436 1.95241409 0.03604286 2.20421074
|
||
|
14 0.00000000 -0.06075390 0.31154215 3.53273087 -3.85248801
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 -0.54932331 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 -0.06075390 0.31154215 3.53273087 -3.85248801
|
||
|
18 0.65259518 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.14397849 2.34229218 3.60530612 -3.03117957
|
||
|
20 0.00000000 -0.04426270 0.66429181 3.19275699 -3.94363935
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 -0.47041800 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 -0.04426270 0.66429181 3.19275699 -3.94363935
|
||
|
24 0.55885581 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 -1.22184744 4.57665888 3.08381817 -3.03737408
|
||
|
26 -0.41196695 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
27 0.21887351 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
28 0.00000000 -0.17157018 -1.36337865 0.20176244 1.03371922
|
||
|
29 -0.18423722 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 -1.05899517 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
32 0.48941605 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
33 0.00000000 -0.17157018 -1.36337865 0.20176244 1.03371922
|
||
|
34 1.25808450 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 -2.08300158 -0.57667143 0.10545671 3.19841365
|
||
|
36 0.00000000 -0.82771677 -1.52866018 54.71395749 60.55090974
|
||
|
37 0.00000000 1.29196494 -3.00408092 -26.57440022 -29.10779118
|
||
|
38 0.00000000 0.88945314 -0.58201842 -31.72180902 -39.50797857
|
||
|
39 0.00000000 0.14496779 0.00082573 -15.55845913 -16.77322659
|
||
|
40 0.04948718 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 -0.05879069 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 -0.68722397 -1.65881807 -0.39101096 1.71164118
|
||
|
43 -0.66648697 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
44 0.79178541 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
45 0.00000000 -1.79841913 10.36850696 0.67946373 -4.76359373
|
||
|
46 0.21005308 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 -0.24954271 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.48449439 1.95241409 -0.03604287 2.20421074
|
||
|
49 0.00000000 -0.06075391 -0.31154216 3.53273084 3.85248804
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 -0.54932332 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
52 0.00000000 -0.06075391 -0.31154216 3.53273084 3.85248804
|
||
|
53 0.65259519 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
54 0.00000000 0.14397849 -2.34229220 3.60530610 3.03117959
|
||
|
55 0.00000000 -0.04426269 -0.66429181 3.19275696 3.94363937
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 -0.47041800 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
58 0.00000000 -0.04426269 -0.66429181 3.19275696 3.94363937
|
||
|
59 0.55885580 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
60 0.00000000 -1.22184738 -4.57665887 3.08381815 3.03737410
|
||
|
61 0.41196702 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
62 -0.21887355 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
63 0.00000000 0.17157030 -1.36337865 -0.20176245 1.03371922
|
||
|
64 0.18423725 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 1.05899521 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
67 -0.48941613 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
68 0.00000000 0.17157030 -1.36337865 -0.20176245 1.03371922
|
||
|
69 -1.25808454 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
70 0.00000000 2.08300184 -0.57667142 -0.10545674 3.19841365
|
||
|
|
||
|
-----------------------------------------
|
||
|
UHF spin-down orbital coefficients
|
||
|
-----------------------------------------
|
||
|
1 2 3 4 5
|
||
|
1 0.74294510 0.46060667 -0.08014250 -0.19160172 0.00000000
|
||
|
2 -0.03172223 0.13734237 -0.19450733 0.51658387 0.00000000
|
||
|
3 -0.09749784 -0.57502793 1.65317804 -1.85275510 0.00000000
|
||
|
4 -0.09371051 1.98142478 -1.11742598 2.78846225 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.05240952
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.47141886
|
||
|
7 0.00480148 0.01289677 -0.00208295 0.07789185 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.18749739
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.68652191
|
||
|
10 0.00537834 -0.01556277 0.03399297 -0.09710320 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.09431197
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.84832759
|
||
|
13 0.02228676 0.11063325 -0.00538024 0.65092360 0.00000000
|
||
|
14 0.00114394 0.00524746 -0.01470087 0.01233191 0.00000000
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00036256
|
||
|
17 0.00114394 0.00524746 -0.01470087 0.01233191 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00326122
|
||
|
19 0.00240592 0.01186232 -0.01564371 0.03467995 0.00000000
|
||
|
20 -0.00036327 0.07358442 -0.20054334 0.22957725 0.00000000
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020875
|
||
|
23 -0.00036327 0.07358442 -0.20054334 0.22957725 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00187767
|
||
|
25 0.00397343 0.14454935 -0.17858740 0.46777571 0.00000000
|
||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.07622647
|
||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.30663206
|
||
|
28 0.00092524 0.00956249 -0.00275279 0.04523969 0.00000000
|
||
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.03408951
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.03423495
|
||
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.68565013
|
||
|
33 0.00092524 0.00956249 -0.00275279 0.04523969 0.00000000
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.30794029
|
||
|
35 0.00277499 0.04151306 -0.00987204 0.16718954 0.00000000
|
||
|
36 0.74294636 -0.46060592 -0.08014249 0.19160156 0.00000000
|
||
|
37 -0.03172214 -0.13734234 -0.19450764 -0.51658348 0.00000000
|
||
|
38 -0.09749753 0.57502663 1.65317962 1.85275323 0.00000000
|
||
|
39 -0.09371030 -1.98142388 -1.11742960 -2.78846137 0.00000000
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.05240954
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.47141902
|
||
|
42 -0.00480147 0.01289672 0.00208300 0.07789195 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.18749745
|
||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.68652249
|
||
|
45 -0.00537836 -0.01556259 -0.03399303 -0.09710351 0.00000000
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.09431204
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.84832817
|
||
|
48 -0.02228675 0.11063305 0.00538060 0.65092392 0.00000000
|
||
|
49 0.00114394 -0.00524745 -0.01470088 -0.01233190 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00036256
|
||
|
52 0.00114394 -0.00524745 -0.01470088 -0.01233190 0.00000000
|
||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00326122
|
||
|
54 0.00240592 -0.01186231 -0.01564374 -0.03467994 0.00000000
|
||
|
55 -0.00036327 -0.07358429 -0.20054352 -0.22957698 0.00000000
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00020875
|
||
|
58 -0.00036327 -0.07358429 -0.20054352 -0.22957698 0.00000000
|
||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00187766
|
||
|
60 0.00397344 -0.14454922 -0.17858775 -0.46777549 0.00000000
|
||
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.07622649
|
||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.30663216
|
||
|
63 -0.00092524 0.00956245 0.00275282 0.04523975 0.00000000
|
||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.03408952
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.03423497
|
||
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.68565036
|
||
|
68 -0.00092524 0.00956245 0.00275282 0.04523975 0.00000000
|
||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.30794040
|
||
|
70 -0.00277499 0.04151298 0.00987216 0.16718968 0.00000000
|
||
|
6 7 8 9 10
|
||
|
1 0.00000000 -0.22905825 0.00000000 0.00000000 0.21892525
|
||
|
2 0.00000000 -0.06245080 0.00000000 0.00000000 0.61046686
|
||
|
3 0.00000000 1.16992134 0.00000000 0.00000000 9.62110065
|
||
|
4 0.00000000 -0.41087323 0.00000000 0.00000000 0.93765922
|
||
|
5 -0.47141886 0.00000000 0.16789692 0.63474587 0.00000000
|
||
|
6 0.05240952 0.00000000 0.63474587 -0.16789692 0.00000000
|
||
|
7 0.00000000 -0.63430042 0.00000000 0.00000000 0.27168845
|
||
|
8 1.68652191 0.00000000 -0.61760606 -2.33490233 0.00000000
|
||
|
9 -0.18749739 0.00000000 -2.33490233 0.61760606 0.00000000
|
||
|
10 0.00000000 2.32123516 0.00000000 0.00000000 -0.46507754
|
||
|
11 -0.84832759 0.00000000 0.45635266 1.72527273 0.00000000
|
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11 12 13 14 15
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39 0.27988640 -1.28489495 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00000000 -0.35746035 2.10619640 0.00000000
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62 0.00000000 0.00000000 -0.94191966 -0.15986113 0.00000000
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64 0.00000000 0.00000000 -0.15986113 0.94191966 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000108
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69 0.00000000 0.00000000 -0.94570248 -0.16050314 0.00000000
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16 17 18 19 20
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2 0.00000000 0.21936997 0.00000000 0.00000000 0.00000000
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4 0.00000000 0.19289500 0.00000000 0.00000000 0.00000000
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7 0.00000000 1.46387798 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 -0.65872502 -6.23526616 -0.22535769
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9 0.00000000 0.00000000 -6.23526616 0.65872502 1.96497870
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14 -0.00000534 0.02736450 0.00000000 0.00000000 0.00000000
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15 0.09732184 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.00000534 0.02736450 0.00000000 0.00000000 0.00000000
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19 0.00000000 -0.05486776 0.00000000 0.00000000 0.00000000
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20 0.00003620 0.09274072 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.44188109 0.00000000 0.00000000 0.00000000
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27 0.00000000 0.00000000 1.06685090 -0.11270752 -0.34406443
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28 -0.00000093 0.97873164 0.00000000 0.00000000 0.00000000
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29 0.00000000 0.00000000 0.11270752 1.06685090 0.03945975
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30 0.01700102 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.12031938 1.13890216 0.03366139
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32 0.00000000 0.00000000 2.38555113 -0.25202167 -0.76935146
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33 0.00000093 0.97873164 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 1.13890216 -0.12031938 -0.29350638
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35 0.00000000 2.22220474 0.00000000 0.00000000 0.00000000
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36 0.00000000 0.45969063 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.21937003 0.00000000 0.00000000 0.00000000
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38 0.00000000 -1.37081694 0.00000000 0.00000000 0.00000000
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39 0.00000000 0.19289512 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 -1.63668373 0.17290754 -0.51559976
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42 0.00000000 -1.46387801 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.65872489 6.23526493 -0.22535749
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44 0.00000000 0.00000000 6.23526493 -0.65872489 1.96497690
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45 0.00000000 5.69215001 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00000000 -0.18321949 -1.73429315 0.02990589
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47 0.00000000 0.00000000 -1.73429315 0.18321949 -0.26076077
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48 0.00000000 -1.43693280 0.00000000 0.00000000 0.00000000
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49 -0.00000534 0.02736450 0.00000000 0.00000000 0.00000000
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50 0.09732185 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 -0.00241612 -0.02287013 0.01207089
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52 0.00000534 0.02736450 0.00000000 0.00000000 0.00000000
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54 0.00000000 -0.05486775 0.00000000 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.36447904 -0.03850541 0.70843557
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60 0.00000000 0.44188132 0.00000000 0.00000000 0.00000000
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62 0.00000000 0.00000000 -1.06685067 0.11270750 -0.34406413
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63 0.00000093 -0.97873167 0.00000000 0.00000000 0.00000000
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21 22 23 24 25
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2 0.00000000 0.00000000 0.00000000 -2.21421068 0.64950457
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4 0.00000000 0.00000000 0.00000000 -1.12497147 0.17837229
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5 0.51560023 0.00000000 0.00000000 0.00000000 0.00000000
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21 0.00000000 -0.00132918 -0.95142792 0.00000000 0.00000000
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29 0.34406443 0.00000000 0.00000000 0.00000000 0.00000000
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34 0.03366139 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 2.21421064 0.64950447
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38 0.00000000 0.00000000 0.00000000 6.08834422 -3.58769875
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39 0.00000000 0.00000000 0.00000000 1.12497147 0.17837259
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40 0.51559976 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.05913264 0.00000000 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 0.00000000 -0.30322413 0.03465490
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45 0.00000000 0.00000000 0.00000000 -0.33505892 -0.29234967
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46 0.26076077 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.02990589 0.00000000 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.00000000 -5.12575977 0.65064467
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26 27 28 29 30
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49 0.00000000 0.00000000 -0.03868434 -0.11306438 -0.01091656
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -1.59893230 -0.24078734 0.28628381
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61 0.44631059 1.59131419 0.00000000 0.00000000 0.00000000
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62 0.71165734 -0.19959616 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 0.11675827 -0.22270923 -2.23576841
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64 0.19959616 0.71165734 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.14111337 0.50313776 0.00000000 0.00000000 0.00000000
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67 1.59131419 -0.44631059 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 0.11675827 -0.22270923 -2.23576841
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69 0.50313776 -0.14111337 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.28251200 -0.39034179 -4.90867996
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31 32 33 34 35
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.89200524
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2 0.00000000 0.00000000 0.00000000 0.00000000 -4.71246529
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3 0.00000000 0.00000000 0.00000000 0.00000000 -3.43569287
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.40090128
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6 2.63243139 -0.87717614 3.36117492 -0.61243369 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.98965477
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9 -8.12611802 2.70777686 -10.75081147 1.95888620 -0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -7.96908005
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11 0.25308890 0.75952723 0.22930664 1.25848679 0.00000000
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12 0.75952723 -0.25308890 1.25848679 -0.22930664 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -3.72291104
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.04015508
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20 0.00000000 0.00000000 0.00000000 0.00000000 -0.36561115
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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26 1.31370636 3.94247143 0.90397038 4.96119433 0.00000000
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27 1.76312682 -0.58750734 2.21871355 -0.40426784 0.00000000
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28 0.00000000 0.00000000 0.00000000 0.00000000 0.52903538
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29 0.58750734 1.76312682 0.40426784 2.21871355 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.59693284 1.79141301 0.41283105 2.26571039 0.00000000
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32 3.94247143 -1.31370636 4.96119433 -0.90397038 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.52903538
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34 1.79141301 -0.59693284 2.26571039 -0.41283105 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.53695700
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.89200534
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37 0.00000000 0.00000000 0.00000000 0.00000000 4.71246516
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38 0.00000000 0.00000000 0.00000000 0.00000000 3.43569289
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.40090123
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40 0.87717643 2.63243228 -0.61243357 -3.36117424 0.00000000
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41 2.63243228 -0.87717643 -3.36117424 0.61243357 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.98965524
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43 -2.70777781 -8.12612088 1.95888581 10.75080936 0.00000000
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44 -8.12612088 2.70777781 10.75080936 -1.95888581 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 -7.96908150
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46 0.25308901 0.75952758 -0.22930660 -1.25848660 0.00000000
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47 0.75952758 -0.25308901 -1.25848660 0.22930660 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 -3.72291091
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.04015508
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 -0.00906660 -0.02720912 -0.00126226 -0.00692758 0.00000000
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52 0.00000000 0.00000000 0.00000000 0.00000000 0.04015508
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53 -0.02720912 0.00906660 -0.00692758 0.00126226 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.09810889
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55 0.00000000 0.00000000 0.00000000 0.00000000 0.36561112
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00140290 0.00421016 -0.03701895 -0.20316837 0.00000000
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58 0.00000000 0.00000000 0.00000000 0.00000000 0.36561112
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59 0.00421016 -0.00140290 -0.20316837 0.03701895 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 4.99471787
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61 1.31370679 3.94247272 -0.90397019 -4.96119329 0.00000000
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62 1.76312740 -0.58750754 -2.21871309 0.40426776 0.00000000
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63 0.00000000 0.00000000 0.00000000 0.00000000 0.52903570
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64 0.58750754 1.76312740 -0.40426776 -2.21871309 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.59693303 1.79141360 -0.41283096 -2.26570991 0.00000000
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67 3.94247272 -1.31370679 -4.96119329 0.90397019 0.00000000
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68 0.00000000 0.00000000 0.00000000 0.00000000 0.52903570
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69 1.79141360 -0.59693303 -2.26570991 0.41283096 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.53695771
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36 37 38 39 40
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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14 -0.06031498 -0.00022323 0.00000000 0.00000000 0.00000000
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15 -0.00025777 0.06964574 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.06031498 0.00022323 0.00000000 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.10959804 0.00040564 0.00000000 0.00000000 0.00000000
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21 0.00046839 -0.12655292 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.10959804 -0.00040564 0.00000000 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.22031698 0.48393764 -0.54938516
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27 0.00000000 0.00000000 0.64927048 -0.29558625 -0.29223461
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28 -0.52922050 -0.00195871 0.00000000 0.00000000 0.00000000
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29 0.00000000 0.00000000 -0.29558625 -0.64927048 0.73707753
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30 -0.00226172 0.61109120 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 -0.48393764 0.22031698 0.21781882
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33 0.52922050 0.00195871 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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49 -0.06031498 -0.00022323 0.00000000 0.00000000 0.00000000
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50 -0.00025777 0.06964574 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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52 0.06031498 0.00022323 0.00000000 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.10959803 0.00040564 0.00000000 0.00000000 0.00000000
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56 0.00046839 -0.12655291 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 -0.10959803 -0.00040564 0.00000000 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.22031701 0.48393769 0.54938511
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62 0.00000000 0.00000000 0.64927054 -0.29558628 0.29223459
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63 0.52922052 0.00195871 0.00000000 0.00000000 0.00000000
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64 0.00000000 0.00000000 -0.29558628 -0.64927054 -0.73707747
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65 0.00226172 -0.61109122 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 -0.48393769 0.22031701 -0.21781880
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68 -0.52922052 -0.00195871 0.00000000 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 42 43 44 45
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2 0.00000000 -4.17302126 0.00000000 0.00000000 0.00000000
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4 0.00000000 -0.16360771 0.00000000 0.00000000 0.00000000
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5 0.00000000 0.00000000 -0.53959609 -0.17930041 0.00000000
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9 0.00000000 0.00000000 -0.52818707 1.58955399 0.00000000
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10 0.00000000 -21.46162160 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.90990399 0.00000000 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 -0.02873500
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17 0.00000000 0.03820641 0.00000000 0.00000000 0.11917384
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18 0.00000000 0.00000000 -0.10493368 0.31579294 0.00000000
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20 0.00000000 -0.81390680 0.00000000 0.00000000 0.38051470
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||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 1.65408729
|
||
|
63 2.59443894 -3.43539587 0.97788036 -0.36505032 0.00000000
|
||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.86554139
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.62506308
|
||
|
67 0.00000000 0.00000000 0.00000000 0.00000000 3.69865163
|
||
|
68 2.59443894 -3.43539587 0.97788036 -0.36505032 0.00000000
|
||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 1.19452277
|
||
|
70 3.33588698 -5.70880693 2.07072744 -0.42760428 0.00000000
|
||
|
61 62 63 64 65
|
||
|
1 0.00000000 0.00000000 0.00000000 0.98572549 0.00000000
|
||
|
2 0.00000000 0.00000000 0.00000000 10.23052805 0.00000000
|
||
|
3 0.00000000 0.00000000 0.00000000 1.04033511 0.00000000
|
||
|
4 0.00000000 0.00000000 0.00000000 -0.22664988 0.00000000
|
||
|
5 -1.21993486 0.85107273 -0.06255291 0.00000000 -0.05645022
|
||
|
6 0.63836058 0.06255291 0.85107273 0.00000000 -0.05214114
|
||
|
7 0.00000000 0.00000000 0.00000000 -9.49551674 0.00000000
|
||
|
8 6.90053599 -5.99895924 0.44091689 0.00000000 0.76026429
|
||
|
9 -3.61087324 -0.44091689 -5.99895924 0.00000000 0.70223018
|
||
|
10 0.00000000 0.00000000 0.00000000 40.79088362 0.00000000
|
||
|
11 -0.52816883 0.40883245 -0.03004873 0.00000000 -0.23960837
|
||
|
12 0.27637718 0.03004873 0.40883245 0.00000000 -0.22131807
|
||
|
13 0.00000000 0.00000000 0.00000000 1.52340708 0.00000000
|
||
|
14 0.00000000 0.00000000 0.00000000 -0.19005707 0.00000000
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.23536793 -0.11040355 0.00811454 0.00000000 -0.62661525
|
||
|
17 0.00000000 0.00000000 0.00000000 -0.19005707 0.00000000
|
||
|
18 -0.12316199 -0.00811454 -0.11040355 0.00000000 -0.57878312
|
||
|
19 0.00000000 0.00000000 0.00000000 -0.34641630 0.00000000
|
||
|
20 0.00000000 0.00000000 0.00000000 1.06232255 0.00000000
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.32671124 0.06142226 -0.00451447 0.00000000 -0.53660765
|
||
|
23 0.00000000 0.00000000 0.00000000 1.06232255 0.00000000
|
||
|
24 -0.17095960 0.00451447 0.06142226 0.00000000 -0.49564617
|
||
|
25 0.00000000 0.00000000 0.00000000 8.72674414 0.00000000
|
||
|
26 -3.69864853 3.39681305 -0.24966201 0.00000000 -0.46993239
|
||
|
27 0.86554067 0.11165225 1.51910098 0.00000000 -0.19411776
|
||
|
28 0.00000000 0.00000000 0.00000000 -6.98164920 0.00000000
|
||
|
29 -1.65408591 1.51910098 -0.11165225 0.00000000 -0.21016015
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 -1.19452137 1.53318233 -0.11268721 0.00000000 -1.20799997
|
||
|
32 1.93540778 0.24966202 3.39681305 0.00000000 -0.43406051
|
||
|
33 0.00000000 0.00000000 0.00000000 -6.98164920 0.00000000
|
||
|
34 0.62506235 0.11268721 1.53318233 0.00000000 -1.11578834
|
||
|
35 0.00000000 0.00000000 0.00000000 -13.52005081 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 -0.98572507 0.00000000
|
||
|
37 0.00000000 0.00000000 0.00000000 -10.23052822 0.00000000
|
||
|
38 0.00000000 0.00000000 0.00000000 -1.04033539 0.00000000
|
||
|
39 0.00000000 0.00000000 0.00000000 0.22664977 0.00000000
|
||
|
40 1.21993565 0.85107137 -0.06255281 0.00000000 0.05645021
|
||
|
41 -0.63836099 0.06255281 0.85107137 0.00000000 0.05214113
|
||
|
42 0.00000000 0.00000000 0.00000000 -9.49551667 0.00000000
|
||
|
43 -6.90054147 -5.99895150 0.44091632 0.00000000 -0.76026416
|
||
|
44 3.61087611 -0.44091632 -5.99895150 0.00000000 -0.70223006
|
||
|
45 0.00000000 0.00000000 0.00000000 40.79088350 0.00000000
|
||
|
46 0.52816920 0.40883186 -0.03004869 0.00000000 0.23960836
|
||
|
47 -0.27637738 0.03004869 0.40883186 0.00000000 0.22131807
|
||
|
48 0.00000000 0.00000000 0.00000000 1.52340707 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 0.19005706 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.23536803 0.11040324 -0.00811452 0.00000000 -0.62661525
|
||
|
52 0.00000000 0.00000000 0.00000000 0.19005706 0.00000000
|
||
|
53 -0.12316204 0.00811452 0.11040324 0.00000000 -0.57878312
|
||
|
54 0.00000000 0.00000000 0.00000000 0.34641628 0.00000000
|
||
|
55 0.00000000 0.00000000 0.00000000 -1.06232253 0.00000000
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.32671118 -0.06142265 0.00451450 0.00000000 -0.53660766
|
||
|
58 0.00000000 0.00000000 0.00000000 -1.06232253 0.00000000
|
||
|
59 -0.17095957 -0.00451450 -0.06142265 0.00000000 -0.49564618
|
||
|
60 0.00000000 0.00000000 0.00000000 -8.72674404 0.00000000
|
||
|
61 3.69865163 3.39680890 -0.24966171 0.00000000 0.46993231
|
||
|
62 -0.86554139 0.11165211 1.51909912 0.00000000 0.19411773
|
||
|
63 0.00000000 0.00000000 0.00000000 -6.98164915 0.00000000
|
||
|
64 1.65408729 1.51909912 -0.11165211 0.00000000 0.21016012
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 1.19452277 1.53318104 -0.11268712 0.00000000 1.20799993
|
||
|
67 -1.93540940 0.24966171 3.39680890 0.00000000 0.43406043
|
||
|
68 0.00000000 0.00000000 0.00000000 -6.98164915 0.00000000
|
||
|
69 -0.62506308 0.11268712 1.53318104 0.00000000 1.11578831
|
||
|
70 0.00000000 0.00000000 0.00000000 -13.52005081 0.00000000
|
||
|
66 67 68 69 70
|
||
|
1 0.00000000 0.82771677 1.52866018 54.71395749 -60.55090974
|
||
|
2 0.00000000 -1.29196494 3.00408092 -26.57440022 29.10779118
|
||
|
3 0.00000000 -0.88945314 0.58201842 -31.72180902 39.50797857
|
||
|
4 0.00000000 -0.14496779 -0.00082573 -15.55845913 16.77322659
|
||
|
5 -0.05214114 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
6 0.05645022 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 -0.68722397 -1.65881807 0.39101096 1.71164118
|
||
|
8 0.70223018 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
9 -0.76026429 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 -1.79841912 10.36850696 -0.67946373 -4.76359373
|
||
|
11 -0.22131807 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
12 0.23960837 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.48449439 1.95241409 0.03604287 2.20421074
|
||
|
14 0.00000000 0.06075391 0.31154216 3.53273084 -3.85248804
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 -0.57878312 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.06075391 0.31154216 3.53273084 -3.85248804
|
||
|
18 0.62661525 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 -0.14397849 2.34229220 3.60530610 -3.03117959
|
||
|
20 0.00000000 0.04426269 0.66429181 3.19275696 -3.94363937
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 -0.49564617 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.04426269 0.66429181 3.19275696 -3.94363937
|
||
|
24 0.53660765 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 1.22184738 4.57665887 3.08381815 -3.03737410
|
||
|
26 -0.43406051 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
27 0.21016015 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
28 0.00000000 0.17157030 -1.36337865 0.20176245 1.03371922
|
||
|
29 -0.19411776 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 -1.11578834 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
32 0.46993239 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
33 0.00000000 0.17157030 -1.36337865 0.20176245 1.03371922
|
||
|
34 1.20799997 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 2.08300184 -0.57667142 0.10545674 3.19841365
|
||
|
36 0.00000000 0.82771671 -1.52866027 54.71395792 60.55090934
|
||
|
37 0.00000000 -1.29196483 -3.00408091 -26.57440043 -29.10779099
|
||
|
38 0.00000000 -0.88945314 -0.58201837 -31.72180929 -39.50797834
|
||
|
39 0.00000000 -0.14496778 0.00082576 -15.55845925 -16.77322647
|
||
|
40 0.05214113 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 -0.05645021 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.68722409 -1.65881807 -0.39101095 1.71164118
|
||
|
43 -0.70223006 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
44 0.76026416 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
45 0.00000000 1.79841853 10.36850697 0.67946369 -4.76359374
|
||
|
46 0.22131807 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 -0.23960836 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 -0.48449436 1.95241409 -0.03604286 2.20421074
|
||
|
49 0.00000000 0.06075390 -0.31154215 3.53273087 3.85248801
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 -0.57878312 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
52 0.00000000 0.06075390 -0.31154215 3.53273087 3.85248801
|
||
|
53 0.62661525 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
54 0.00000000 -0.14397849 -2.34229218 3.60530612 3.03117957
|
||
|
55 0.00000000 0.04426270 -0.66429181 3.19275699 3.94363935
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 -0.49564618 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
58 0.00000000 0.04426270 -0.66429181 3.19275699 3.94363935
|
||
|
59 0.53660766 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
60 0.00000000 1.22184744 -4.57665888 3.08381817 3.03737408
|
||
|
61 0.43406043 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
62 -0.21016012 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
63 0.00000000 -0.17157018 -1.36337865 -0.20176244 1.03371922
|
||
|
64 0.19411773 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 1.11578831 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
67 -0.46993231 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
68 0.00000000 -0.17157018 -1.36337865 -0.20176244 1.03371922
|
||
|
69 -1.20799993 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
70 0.00000000 -2.08300158 -0.57667143 -0.10545671 3.19841365
|
||
|
|
||
|
---------------------------------------
|
||
|
UHF spin-up orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.53793479
|
||
|
2 0.11706295
|
||
|
3 0.22171981
|
||
|
4 0.42381070
|
||
|
5 0.44747812
|
||
|
6 0.44747812
|
||
|
7 0.70869848
|
||
|
8 0.73354072
|
||
|
9 0.73354072
|
||
|
10 1.04147394
|
||
|
11 1.09203692
|
||
|
12 1.28472439
|
||
|
13 1.70749527
|
||
|
14 1.70749527
|
||
|
15 1.92032855
|
||
|
16 1.92032855
|
||
|
17 1.94388408
|
||
|
18 2.12838963
|
||
|
19 2.12838963
|
||
|
20 2.33214139
|
||
|
21 2.33214139
|
||
|
22 2.46040865
|
||
|
23 2.46040865
|
||
|
24 2.49374419
|
||
|
25 2.95414448
|
||
|
26 3.16821229
|
||
|
27 3.16821229
|
||
|
28 3.23366638
|
||
|
29 3.36617432
|
||
|
30 4.31502603
|
||
|
31 4.35509470
|
||
|
32 4.35509470
|
||
|
33 4.70917876
|
||
|
34 4.70917876
|
||
|
35 4.71606798
|
||
|
36 5.78276186
|
||
|
37 5.78276186
|
||
|
38 5.79160219
|
||
|
39 5.79160219
|
||
|
40 6.45671161
|
||
|
41 6.45671161
|
||
|
42 6.49465742
|
||
|
43 6.72831648
|
||
|
44 6.72831648
|
||
|
45 7.61314217
|
||
|
46 7.61314217
|
||
|
47 7.83931025
|
||
|
48 7.83931025
|
||
|
49 7.85783467
|
||
|
50 8.07963318
|
||
|
51 8.07963318
|
||
|
52 8.37969097
|
||
|
53 8.37969097
|
||
|
54 8.41213451
|
||
|
55 8.41213451
|
||
|
56 8.78471607
|
||
|
57 9.06689957
|
||
|
58 9.48823180
|
||
|
59 9.64855152
|
||
|
60 9.70199653
|
||
|
61 9.70199653
|
||
|
62 9.78284504
|
||
|
63 9.78284504
|
||
|
64 10.48495260
|
||
|
65 10.65000453
|
||
|
66 10.65000453
|
||
|
67 11.06588982
|
||
|
68 13.67499171
|
||
|
69 22.77191174
|
||
|
70 26.28100616
|
||
|
|
||
|
---------------------------------------
|
||
|
UHF spin-down orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.53793479
|
||
|
2 0.11706295
|
||
|
3 0.22171981
|
||
|
4 0.42381070
|
||
|
5 0.44747812
|
||
|
6 0.44747812
|
||
|
7 0.70869848
|
||
|
8 0.73354072
|
||
|
9 0.73354072
|
||
|
10 1.04147394
|
||
|
11 1.09203692
|
||
|
12 1.28472439
|
||
|
13 1.70749527
|
||
|
14 1.70749527
|
||
|
15 1.92032855
|
||
|
16 1.92032855
|
||
|
17 1.94388408
|
||
|
18 2.12838963
|
||
|
19 2.12838963
|
||
|
20 2.33214139
|
||
|
21 2.33214139
|
||
|
22 2.46040865
|
||
|
23 2.46040865
|
||
|
24 2.49374419
|
||
|
25 2.95414448
|
||
|
26 3.16821229
|
||
|
27 3.16821229
|
||
|
28 3.23366638
|
||
|
29 3.36617432
|
||
|
30 4.31502603
|
||
|
31 4.35509470
|
||
|
32 4.35509470
|
||
|
33 4.70917876
|
||
|
34 4.70917876
|
||
|
35 4.71606798
|
||
|
36 5.78276186
|
||
|
37 5.78276186
|
||
|
38 5.79160219
|
||
|
39 5.79160219
|
||
|
40 6.45671161
|
||
|
41 6.45671161
|
||
|
42 6.49465742
|
||
|
43 6.72831648
|
||
|
44 6.72831648
|
||
|
45 7.61314217
|
||
|
46 7.61314217
|
||
|
47 7.83931025
|
||
|
48 7.83931025
|
||
|
49 7.85783467
|
||
|
50 8.07963318
|
||
|
51 8.07963318
|
||
|
52 8.37969097
|
||
|
53 8.37969097
|
||
|
54 8.41213451
|
||
|
55 8.41213451
|
||
|
56 8.78471607
|
||
|
57 9.06689957
|
||
|
58 9.48823180
|
||
|
59 9.64855152
|
||
|
60 9.70199653
|
||
|
61 9.70199653
|
||
|
62 9.78284504
|
||
|
63 9.78284504
|
||
|
64 10.48495260
|
||
|
65 10.65000453
|
||
|
66 10.65000453
|
||
|
67 11.06588982
|
||
|
68 13.67499171
|
||
|
69 22.77191174
|
||
|
70 26.28100616
|
||
|
|
||
|
Total CPU time for UHF = 5.304 seconds
|
||
|
|
||
|
|
||
|
AO to MO transformation... Please be patient
|
||
|
|
||
|
Total CPU time for AO to MO transformation = 15.198 seconds
|
||
|
|
||
|
|
||
|
************************************************
|
||
|
| Configuration Interaction Singles |
|
||
|
************************************************
|
||
|
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
UCIS calculation: spin-conserved manifold
|
||
|
-------------------------------------------------------------
|
||
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
|
-------------------------------------------------------------
|
||
|
| 1 | 0.257001 | 6.993358 |
|
||
|
| 2 | 0.424234 | 11.544004 |
|
||
|
| 3 | 0.448661 | 12.208689 |
|
||
|
| 4 | 0.536321 | 14.594049 |
|
||
|
| 5 | 0.553907 | 15.072574 |
|
||
|
| 6 | 0.553907 | 15.072574 |
|
||
|
| 7 | 0.605013 | 16.463256 |
|
||
|
| 8 | 0.678820 | 18.471633 |
|
||
|
| 9 | 0.678820 | 18.471633 |
|
||
|
| 10 | 0.718540 | 19.552475 |
|
||
|
| 11 | 0.868786 | 23.640860 |
|
||
|
| 12 | 0.899993 | 24.490057 |
|
||
|
| 13 | 0.899993 | 24.490057 |
|
||
|
| 14 | 0.927406 | 25.235998 |
|
||
|
| 15 | 0.941392 | 25.616579 |
|
||
|
| 16 | 0.941392 | 25.616579 |
|
||
|
| 17 | 1.195505 | 32.531345 |
|
||
|
| 18 | 1.228386 | 33.426074 |
|
||
|
| 19 | 1.263076 | 34.370053 |
|
||
|
| 20 | 1.298802 | 35.342211 |
|
||
|
-------------------------------------------------------------
|
||
|
|
||
|
---------------------------------------------------------------
|
||
|
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 -1.487884 2.213798 0.626113
|
||
|
3 0.000000 0.000000 -0.000003 0.000000 0.000000
|
||
|
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 0.223521 1.262570 -0.000000 1.644046 0.744008
|
||
|
9 -1.262570 0.223521 0.000000 1.644046 0.744008
|
||
|
10 0.000000 0.000000 0.665238 0.442542 0.211989
|
||
|
11 -0.000000 -0.000000 -0.000001 0.000000 0.000000
|
||
|
12 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
|
13 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
14 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
|
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 0.000000 0.000000 0.000000
|
||
|
19 -0.000000 -0.000000 0.001407 0.000002 0.000002
|
||
|
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
|
---------------------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 1: 6.993358 eV f = 0.0000 <S**2> = 2.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = 0.632611
|
||
|
1A -> 4A = -0.307988
|
||
|
1B -> 2B = 0.632611
|
||
|
1B -> 4B = -0.307988
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 2: 11.544004 eV f = 0.6261 <S**2> = 0.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = -0.705892
|
||
|
1B -> 2B = 0.705892
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 3: 12.208689 eV f = 0.0000 <S**2> = 2.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 3A = 0.698387
|
||
|
1B -> 3B = -0.698387
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 4: 14.594049 eV f = 0.0000 <S**2> = 0.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 3A = 0.706855
|
||
|
1B -> 3B = 0.706855
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 5: 15.072574 eV f = 0.0000 <S**2> = 2.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = 0.625095
|
||
|
1A -> 6A = -0.324449
|
||
|
1B -> 5B = 0.633136
|
||
|
1B -> 6B = -0.308463
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 6: 15.072574 eV f = 0.0000 <S**2> = 2.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = 0.324449
|
||
|
1A -> 6A = 0.625095
|
||
|
1B -> 5B = 0.308463
|
||
|
1B -> 6B = 0.633136
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 7: 16.463256 eV f = 0.0000 <S**2> = 2.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = -0.315562
|
||
|
1A -> 4A = -0.623348
|
||
|
1B -> 2B = -0.315562
|
||
|
1B -> 4B = -0.623348
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 8: 18.471633 eV f = 0.7440 <S**2> = 0.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = -0.704161
|
||
|
1B -> 5B = 0.705546
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 9: 18.471633 eV f = 0.7440 <S**2> = 0.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 6A = -0.704161
|
||
|
1B -> 6B = 0.705546
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 10: 19.552475 eV f = 0.2120 <S**2> = 0.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 4A = -0.705634
|
||
|
1B -> 4B = 0.705634
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 11: 23.640860 eV f = 0.0000 <S**2> = 2.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 7A = -0.701645
|
||
|
1B -> 7B = -0.701645
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 12: 24.490057 eV f = 0.0000 <S**2> = 2.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 8A = -0.696707
|
||
|
1A -> 9A = 0.112272
|
||
|
1B -> 8B = -0.704780
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 13: 24.490057 eV f = 0.0000 <S**2> = 2.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 8A = -0.112272
|
||
|
1A -> 9A = -0.696707
|
||
|
1B -> 9B = 0.704780
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 14: 25.235998 eV f = 0.0000 <S**2> = 0.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 7A = 0.704807
|
||
|
1B -> 7B = -0.704807
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 15: 25.616579 eV f = 0.0000 <S**2> = 0.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 8A = 0.704104
|
||
|
1B -> 8B = -0.693371
|
||
|
1B -> 9B = 0.136578
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 16: 25.616579 eV f = 0.0000 <S**2> = 0.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 9A = -0.704104
|
||
|
1B -> 8B = -0.136578
|
||
|
1B -> 9B = -0.693371
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 17: 32.531345 eV f = 0.0000 <S**2> = 2.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 11A = -0.699176
|
||
|
1B -> 11B = -0.699176
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 18: 33.426074 eV f = 0.0000 <S**2> = 2.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 10A = -0.692955
|
||
|
1A -> 12A = 0.100453
|
||
|
1B -> 10B = -0.692955
|
||
|
1B -> 12B = -0.100453
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 19: 34.370053 eV f = 0.0000 <S**2> = 0.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 10A = 0.706109
|
||
|
1B -> 10B = -0.706109
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 20: 35.342211 eV f = 0.0000 <S**2> = 0.0000
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 11A = 0.704828
|
||
|
1B -> 11B = -0.704828
|
||
|
|
||
|
Thomas-Reiche-Kuhn sum rule = 2.326119
|
||
|
|
||
|
Total CPU time for CIS = 0.007 seconds
|
||
|
|
||
|
Total CPU time for QuAcK = 21.742 seconds
|
||
|
|