2608 lines
186 KiB
Plaintext
2608 lines
186 KiB
Plaintext
210 significant shell pairs computed in 0.000098 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.644807 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 1.7007535129
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------------------
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Nuclear repulsion energy = 0.5879746785
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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 = 1.158 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 | -1.0633204887 | -0.7176225032 | 1.000000 |
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| 2 | -1.1151135657 | -0.6301429123 | 0.024946 |
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| 3 | -1.1176862751 | -0.6128668022 | 0.010861 |
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| 4 | -1.1182648772 | -0.6089469474 | 0.007680 |
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| 5 | -1.1185872904 | -0.6078083370 | 0.006071 |
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| 6 | -1.1187907736 | -0.6073577720 | 0.004869 |
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| 7 | -1.1189209075 | -0.6071292432 | 0.003902 |
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| 8 | -1.1190043471 | -0.6069963501 | 0.003127 |
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| 9 | -1.1190579062 | -0.6069142648 | 0.002506 |
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| 10 | -1.1190923078 | -0.6068623146 | 0.002009 |
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| 11 | -1.1191144135 | -0.6068291202 | 0.001611 |
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| 12 | -1.1191286219 | -0.6068078297 | 0.001291 |
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| 13 | -1.1191377559 | -0.6067941537 | 0.001035 |
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| 14 | -1.1191436284 | -0.6067853634 | 0.000830 |
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| 15 | -1.1191474042 | -0.6067797119 | 0.000666 |
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| 16 | -1.1191498321 | -0.6067760780 | 0.000534 |
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| 17 | -1.1191513933 | -0.6067737414 | 0.000428 |
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| 18 | -1.1191523972 | -0.6067722388 | 0.000343 |
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| 19 | -1.1191530428 | -0.6067712726 | 0.000275 |
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| 20 | -1.1191534579 | -0.6067706513 | 0.000221 |
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| 21 | -1.1191537248 | -0.6067702518 | 0.000177 |
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| 22 | -1.1191538965 | -0.6067699948 | 0.000142 |
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| 23 | -1.1191540069 | -0.6067698296 | 0.000114 |
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| 24 | -1.1191540779 | -0.6067697234 | 0.000091 |
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| 25 | -1.1191541235 | -0.6067696550 | 0.000073 |
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| 26 | -1.1191541529 | -0.6067696111 | 0.000059 |
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| 27 | -1.1191541717 | -0.6067695829 | 0.000047 |
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| 28 | -1.1191541839 | -0.6067695647 | 0.000038 |
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| 29 | -1.1191541917 | -0.6067695530 | 0.000030 |
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| 30 | -1.1191541967 | -0.6067695455 | 0.000024 |
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| 31 | -1.1191541999 | -0.6067695407 | 0.000019 |
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| 32 | -1.1191542020 | -0.6067695376 | 0.000016 |
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| 33 | -1.1191542033 | -0.6067695356 | 0.000013 |
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| 34 | -1.1191542042 | -0.6067695343 | 0.000010 |
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| 35 | -1.1191542048 | -0.6067695335 | 0.000008 |
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| 36 | -1.1191542051 | -0.6067695329 | 0.000006 |
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| 37 | -1.1191542053 | -0.6067695326 | 0.000005 |
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| 38 | -1.1191542055 | -0.6067695324 | 0.000004 |
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| 39 | -1.1191542056 | -0.6067695322 | 0.000003 |
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| 40 | -1.1191542056 | -0.6067695321 | 0.000003 |
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| 41 | -1.1191542057 | -0.6067695321 | 0.000002 |
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| 42 | -1.1191542057 | -0.6067695320 | 0.000002 |
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| 43 | -1.1191542057 | -0.6067695320 | 0.000001 |
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| 44 | -1.1191542057 | -0.6067695320 | 0.000001 |
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| 45 | -1.1191542057 | -0.6067695320 | 0.000001 |
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| 46 | -1.1191542057 | -0.6067695320 | 0.000001 |
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| 47 | -1.1191542057 | -0.6067695320 | 0.000001 |
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| 48 | -1.1191542058 | -0.6067695320 | 0.000000 |
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| 49 | -1.1191542058 | -0.6067695320 | 0.000000 |
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| 50 | -1.1191542058 | -0.6067695320 | 0.000000 |
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| 51 | -1.1191542058 | -0.6067695320 | 0.000000 |
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| 52 | -1.1191542058 | -0.6067695320 | 0.000000 |
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| 53 | -1.1191542058 | -0.6067695320 | 0.000000 |
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| 54 | -1.1191542058 | -0.6067695320 | 0.000000 |
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| 55 | -1.1191542058 | -0.6067695320 | 0.000000 |
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----------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.3138984162 au
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One-electron a energy: -1.1569492081 au
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One-electron b energy: -1.1569492081 au
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Kinetic energy: 0.9865344446 au
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Kinetic a energy: 0.4932672223 au
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Kinetic b energy: 0.4932672223 au
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Potential energy: -3.3004328609 au
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Potential a energy: -1.6502164304 au
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Potential b energy: -1.6502164304 au
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-------------------------------------------------
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Two-electron energy: 0.6067695320 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.6067695320 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 1.2135390639 au
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Hartree aa energy: 0.3033847660 au
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Hartree ab energy: 0.6067695320 au
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Hartree bb energy: 0.3033847660 au
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Exchange energy: -0.6067695320 au
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Exchange a energy: -0.3033847660 au
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Exchange b energy: -0.3033847660 au
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-------------------------------------------------
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Electronic energy: -1.7071288843 au
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Nuclear repulsion: 0.5879746785 au
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UHF energy: -1.1191542058 au
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-------------------------------------------------
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UHF HOMO a energy: -14.971152 eV
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UHF LUMO a energy: 3.376353 eV
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UHF HOMOa-LUMOa gap: 18.347505 eV
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-------------------------------------------------
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UHF HOMO b energy: -14.971152 eV
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UHF LUMO b energy: 3.376353 eV
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UHF HOMOb-LUMOb gap : 18.347505 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 1.000000
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<S**2> (exact) : 0.000000
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<S**2> : 0.000000
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-------------------------------------------------
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Dipole moment (Debye)
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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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-----------------------------------------
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1 2 3 4 5
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1 -0.76173398 0.44486186 -0.06706307 0.16562902 0.00000000
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2 0.03309632 0.19094969 -0.19171871 -0.66469246 0.00000000
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3 0.10821904 -0.58788415 1.62267316 1.81179794 0.00000000
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4 0.10673764 2.14929710 -1.11370991 -2.85948477 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.45964075
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.12208116
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7 -0.00459438 0.00084272 -0.01086057 -0.04302077 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -1.64269230
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|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.43630113
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10 -0.00798823 0.05812462 0.07213885 -0.11949178 0.00000000
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|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.81966751
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.21770471
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13 -0.02106410 0.13363558 -0.01932049 -0.72454285 0.00000000
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14 -0.00112818 0.00551939 -0.01399814 -0.01269077 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00218129
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17 -0.00112818 0.00551939 -0.01399814 -0.01269077 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00057935
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19 -0.00258893 0.01430173 -0.01463149 -0.04151952 0.00000000
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20 0.00030092 0.08148749 -0.19769657 -0.24694093 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00045048
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23 0.00030092 0.08148749 -0.19769657 -0.24694093 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011965
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25 -0.00365034 0.17385550 -0.18056831 -0.54309202 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.66975046
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27 0.00000000 0.00000000 0.00000000 0.00000000 -0.07955329
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28 -0.00051361 0.00170701 -0.00844645 -0.02196094 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.29952151
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.29948654
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.17788656
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33 -0.00051361 0.00170701 -0.00844645 -0.02196094 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.07954400
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35 -0.00180343 0.02574353 -0.02769186 -0.11899707 0.00000000
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36 -0.76173509 -0.44486119 -0.06706308 -0.16562884 0.00000000
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37 0.03309622 -0.19094966 -0.19171906 0.66469210 0.00000000
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38 0.10821873 0.58788296 1.62267451 -1.81179636 0.00000000
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39 0.10673744 -2.14929627 -1.11371324 2.85948403 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.45964090
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.12208120
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42 0.00459436 0.00084266 0.01086059 -0.04302086 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -1.64269279
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.43630126
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|
45 0.00798825 0.05812479 -0.07213876 -0.11949153 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.81966803
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.21770485
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|
48 0.02106410 0.13363539 0.01932083 -0.72454316 0.00000000
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|
49 -0.00112818 -0.00551938 -0.01399815 0.01269075 0.00000000
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|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00218129
|
|
52 -0.00112818 -0.00551938 -0.01399815 0.01269075 0.00000000
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|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00057935
|
|
54 -0.00258893 -0.01430172 -0.01463151 0.04151951 0.00000000
|
|
55 0.00030092 -0.08148737 -0.19769673 0.24694069 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00045050
|
|
58 0.00030092 -0.08148737 -0.19769673 0.24694069 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00011965
|
|
60 -0.00365035 -0.17385538 -0.18056865 0.54309182 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.66975067
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.07955331
|
|
63 0.00051361 0.00170697 0.00844646 -0.02196099 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.29952160
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.29948664
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.17788661
|
|
68 0.00051361 0.00170697 0.00844646 -0.02196099 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.07954403
|
|
70 0.00180342 0.02574345 0.02769193 -0.11899718 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.25078087 0.00000000 0.00000000 0.17152967
|
|
2 0.00000000 0.03157449 0.00000000 0.00000000 1.02518624
|
|
3 0.00000000 -1.18924390 0.00000000 0.00000000 11.85653018
|
|
4 0.00000000 0.41095101 0.00000000 0.00000000 0.85661258
|
|
5 -0.12208116 0.00000000 -0.16829406 0.63625453 0.00000000
|
|
6 -0.45964075 0.00000000 0.63625453 0.16829406 0.00000000
|
|
7 0.00000000 0.61030983 0.00000000 0.00000000 0.18547063
|
|
8 0.43630113 0.00000000 0.61740541 -2.33417029 0.00000000
|
|
9 1.64269230 0.00000000 -2.33417029 -0.61740541 0.00000000
|
|
10 0.00000000 -2.27178397 0.00000000 0.00000000 0.10318609
|
|
11 -0.21770471 0.00000000 -0.47621375 1.80037941 0.00000000
|
|
12 -0.81966751 0.00000000 1.80037941 0.47621375 0.00000000
|
|
13 0.00000000 1.49207805 0.00000000 0.00000000 7.00973239
|
|
14 0.00000000 0.01328448 0.00000000 0.00000000 0.00703696
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00057935 0.00000000 0.00125385 -0.00474031 0.00000000
|
|
17 0.00000000 0.01328448 0.00000000 0.00000000 0.00703696
|
|
18 -0.00218129 0.00000000 -0.00474031 -0.00125385 0.00000000
|
|
19 0.00000000 -0.01828219 0.00000000 0.00000000 0.04569132
|
|
20 0.00000000 0.02951896 0.00000000 0.00000000 -0.13256216
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00011965 0.00000000 -0.02119717 0.08013829 0.00000000
|
|
23 0.00000000 0.02951896 0.00000000 0.00000000 -0.13256216
|
|
24 -0.00045048 0.00000000 0.08013829 0.02119717 0.00000000
|
|
25 0.00000000 0.13938335 0.00000000 0.00000000 1.20489589
|
|
26 -0.17788656 0.00000000 -0.24204876 0.91509246 0.00000000
|
|
27 -0.29952151 0.00000000 0.40924179 0.10824750 0.00000000
|
|
28 0.00000000 0.40125437 0.00000000 0.00000000 0.10079858
|
|
29 -0.07955329 0.00000000 -0.10824750 0.40924179 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.07954400 0.00000000 -0.11530857 0.43593697 0.00000000
|
|
32 -0.66975046 0.00000000 0.91509246 0.24204876 0.00000000
|
|
33 0.00000000 0.40125437 0.00000000 0.00000000 0.10079858
|
|
34 -0.29948654 0.00000000 0.43593697 0.11530857 0.00000000
|
|
35 0.00000000 0.92214231 0.00000000 0.00000000 0.45973063
|
|
36 0.00000000 0.25078100 0.00000000 0.00000000 -0.17153214
|
|
37 0.00000000 0.03157443 0.00000000 0.00000000 -1.02518759
|
|
38 0.00000000 -1.18924244 0.00000000 0.00000000 -11.85652434
|
|
39 0.00000000 0.41095074 0.00000000 0.00000000 -0.85661301
|
|
40 -0.12208120 0.00000000 0.16829399 -0.63625429 0.00000000
|
|
41 -0.45964090 0.00000000 -0.63625429 -0.16829399 0.00000000
|
|
42 0.00000000 -0.61030983 0.00000000 0.00000000 0.18547029
|
|
43 0.43630126 0.00000000 -0.61740517 2.33416941 0.00000000
|
|
44 1.64269279 0.00000000 2.33416941 0.61740517 0.00000000
|
|
45 0.00000000 2.27178397 0.00000000 0.00000000 0.10318737
|
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11 12 13 14 15
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16 17 18 19 20
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21 22 23 24 25
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39 0.00000000 0.00000000 0.00000000 1.14088572 -0.18850773
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63 0.00000000 0.01531006 -0.00003215 -0.06029785 0.04030084
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26 27 28 29 30
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1 0.00000000 0.00000000 0.98802261 -0.77923753 0.00000000
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2 0.00000000 0.00000000 0.06048808 1.80616261 0.00000000
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28 0.00000000 0.01178980 -0.99316052 0.31953443 1.06613308
|
|
29 -0.03262295 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.75261069 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 -0.13401823 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.01178980 -0.99316052 0.31953443 1.06613308
|
|
34 -1.38269377 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 1.93095506 0.15652673 0.09276039 3.17688082
|
|
36 0.00000000 -0.04830474 -2.27992054 55.33622980 60.27138898
|
|
37 0.00000000 -1.63282908 -3.36022270 -26.62806679 -29.39140081
|
|
38 0.00000000 -0.48279774 -0.41093755 -31.93693749 -40.19623357
|
|
39 0.00000000 0.11334000 0.20271929 -15.76174424 -16.63577985
|
|
40 -0.00349783 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.00642621 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.91559359 -0.81708152 -0.56688028 1.80219843
|
|
43 0.03202221 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.05883109 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 1.13179101 8.79490457 0.97271791 -4.48543455
|
|
46 0.15113913 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.27767229 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 -0.47702505 1.99111793 0.01035734 2.47962278
|
|
49 0.00000000 0.14792147 -0.31520003 3.56494779 3.84511893
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.49779201 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.14792147 -0.31520003 3.56494779 3.84511893
|
|
53 -0.91454178 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.15688487 -2.69102592 3.58844578 2.98984602
|
|
55 0.00000000 0.08950239 -0.66057817 3.18251201 3.99490269
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.44176380 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.08950239 -0.66057817 3.18251201 3.99490269
|
|
59 -0.81160693 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 1.43188359 -4.21874348 2.88648610 2.91422367
|
|
61 0.07294712 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.05993476 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 -0.01178968 -0.99316052 -0.31953442 1.06613308
|
|
64 0.03262294 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.75261068 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.13401820 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -0.01178968 -0.99316052 -0.31953442 1.06613308
|
|
69 1.38269376 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -1.93095481 0.15652673 -0.09276036 3.17688082
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 0.76173509 0.44486119 -0.06706308 -0.16562884 0.00000000
|
|
2 -0.03309622 0.19094966 -0.19171906 0.66469210 0.00000000
|
|
3 -0.10821873 -0.58788296 1.62267451 -1.81179636 0.00000000
|
|
4 -0.10673744 2.14929627 -1.11371324 2.85948403 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.47552677
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00691806
|
|
7 0.00459436 0.00084266 -0.01086059 0.04302086 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 1.69946671
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02472418
|
|
10 0.00798825 0.05812479 0.07213876 0.11949153 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.84799699
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.01233683
|
|
13 0.02106410 0.13363539 -0.01932083 0.72454316 0.00000000
|
|
14 0.00112818 0.00551938 -0.01399815 0.01269075 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00225668
|
|
17 0.00112818 0.00551938 -0.01399815 0.01269075 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00003283
|
|
19 0.00258893 0.01430172 -0.01463151 0.04151951 0.00000000
|
|
20 -0.00030092 0.08148737 -0.19769673 0.24694069 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00046607
|
|
23 -0.00030092 0.08148737 -0.19769673 0.24694069 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000678
|
|
25 0.00365035 0.17385538 -0.18056865 0.54309182 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.69289825
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00450810
|
|
28 0.00051361 0.00170697 -0.00844646 0.02196099 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.30987352
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.30983735
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.01008042
|
|
33 0.00051361 0.00170697 -0.00844646 0.02196099 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00450757
|
|
35 0.00180342 0.02574345 -0.02769193 0.11899718 0.00000000
|
|
36 0.76173398 -0.44486186 -0.06706307 0.16562902 0.00000000
|
|
37 -0.03309632 -0.19094969 -0.19171871 -0.66469246 0.00000000
|
|
38 -0.10821904 0.58788415 1.62267316 1.81179794 0.00000000
|
|
39 -0.10673764 -2.14929710 -1.11370991 -2.85948477 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.47552663
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00691806
|
|
42 -0.00459438 0.00084272 0.01086057 0.04302077 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 1.69946620
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.02472417
|
|
45 -0.00798823 0.05812462 -0.07213885 0.11949178 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.84799644
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.01233682
|
|
48 -0.02106410 0.13363558 0.01932049 0.72454285 0.00000000
|
|
49 0.00112818 -0.00551939 -0.01399814 -0.01269077 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00225668
|
|
52 0.00112818 -0.00551939 -0.01399814 -0.01269077 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003283
|
|
54 0.00258893 -0.01430173 -0.01463149 -0.04151952 0.00000000
|
|
55 -0.00030092 -0.08148749 -0.19769657 -0.24694093 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00046605
|
|
58 -0.00030092 -0.08148749 -0.19769657 -0.24694093 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000678
|
|
60 0.00365034 -0.17385550 -0.18056831 -0.54309202 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.69289804
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00450810
|
|
63 -0.00051361 0.00170701 0.00844645 0.02196094 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.30987342
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.30983725
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.01008042
|
|
68 -0.00051361 0.00170701 0.00844645 0.02196094 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00450757
|
|
70 -0.00180343 0.02574353 0.02769186 0.11899707 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 -0.25078100 0.00000000 0.00000000 0.17153214
|
|
2 0.00000000 -0.03157443 0.00000000 0.00000000 1.02518759
|
|
3 0.00000000 1.18924244 0.00000000 0.00000000 11.85652434
|
|
4 0.00000000 -0.41095074 0.00000000 0.00000000 0.85661301
|
|
5 0.00691806 0.00000000 0.12492972 -0.64616945 0.00000000
|
|
6 0.47552677 0.00000000 -0.64616945 -0.12492972 0.00000000
|
|
7 0.00000000 -0.61030983 0.00000000 0.00000000 0.18547029
|
|
8 -0.02472418 0.00000000 -0.45831853 2.37054427 0.00000000
|
|
9 -1.69946671 0.00000000 2.37054427 0.45831853 0.00000000
|
|
10 0.00000000 2.27178397 0.00000000 0.00000000 0.10318737
|
|
11 0.01233683 0.00000000 0.35350780 -1.82843553 0.00000000
|
|
12 0.84799699 0.00000000 -1.82843553 -0.35350780 0.00000000
|
|
13 0.00000000 -1.49207858 0.00000000 0.00000000 7.00973161
|
|
14 0.00000000 -0.01328448 0.00000000 0.00000000 0.00703700
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00003283 0.00000000 -0.00093077 0.00481418 0.00000000
|
|
17 0.00000000 -0.01328448 0.00000000 0.00000000 0.00703700
|
|
18 0.00225668 0.00000000 0.00481418 0.00093077 0.00000000
|
|
19 0.00000000 0.01828219 0.00000000 0.00000000 0.04569140
|
|
20 0.00000000 -0.02951890 0.00000000 0.00000000 -0.13256115
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000678 0.00000000 0.01573530 -0.08138712 0.00000000
|
|
23 0.00000000 -0.02951890 0.00000000 0.00000000 -0.13256115
|
|
24 0.00046607 0.00000000 -0.08138712 -0.01573530 0.00000000
|
|
25 0.00000000 -0.13938332 0.00000000 0.00000000 1.20489671
|
|
26 0.01008042 0.00000000 0.17968005 -0.92935257 0.00000000
|
|
27 0.30987352 0.00000000 -0.41561911 -0.08035536 0.00000000
|
|
28 0.00000000 -0.40125437 0.00000000 0.00000000 0.10079834
|
|
29 0.00450810 0.00000000 0.08035536 -0.41561911 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00450757 0.00000000 0.08559701 -0.44273030 0.00000000
|
|
32 0.69289825 0.00000000 -0.92935257 -0.17968005 0.00000000
|
|
33 0.00000000 -0.40125437 0.00000000 0.00000000 0.10079834
|
|
34 0.30983735 0.00000000 -0.44273030 -0.08559701 0.00000000
|
|
35 0.00000000 -0.92214232 0.00000000 0.00000000 0.45973013
|
|
36 0.00000000 -0.25078087 0.00000000 0.00000000 -0.17152967
|
|
37 0.00000000 -0.03157449 0.00000000 0.00000000 -1.02518624
|
|
38 0.00000000 1.18924390 0.00000000 0.00000000 -11.85653018
|
|
39 0.00000000 -0.41095101 0.00000000 0.00000000 -0.85661258
|
|
40 0.00691806 0.00000000 -0.12492977 0.64616969 0.00000000
|
|
41 0.47552663 0.00000000 0.64616969 0.12492977 0.00000000
|
|
42 0.00000000 0.61030983 0.00000000 0.00000000 0.18547063
|
|
43 -0.02472417 0.00000000 0.45831870 -2.37054516 0.00000000
|
|
44 -1.69946620 0.00000000 -2.37054516 -0.45831870 0.00000000
|
|
45 0.00000000 -2.27178397 0.00000000 0.00000000 0.10318609
|
|
46 0.01233682 0.00000000 -0.35350786 1.82843587 0.00000000
|
|
47 0.84799644 0.00000000 1.82843587 0.35350786 0.00000000
|
|
48 0.00000000 1.49207805 0.00000000 0.00000000 7.00973239
|
|
49 0.00000000 -0.01328448 0.00000000 0.00000000 -0.00703696
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00003283 0.00000000 -0.00093077 0.00481418 0.00000000
|
|
52 0.00000000 -0.01328448 0.00000000 0.00000000 -0.00703696
|
|
53 -0.00225668 0.00000000 0.00481418 0.00093077 0.00000000
|
|
54 0.00000000 0.01828219 0.00000000 0.00000000 -0.04569132
|
|
55 0.00000000 -0.02951896 0.00000000 0.00000000 0.13256216
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00000678 0.00000000 0.01573530 -0.08138714 0.00000000
|
|
58 0.00000000 -0.02951896 0.00000000 0.00000000 0.13256216
|
|
59 -0.00046605 0.00000000 -0.08138714 -0.01573530 0.00000000
|
|
60 0.00000000 -0.13938335 0.00000000 0.00000000 -1.20489589
|
|
61 0.01008042 0.00000000 -0.17968012 0.92935293 0.00000000
|
|
62 0.30987342 0.00000000 0.41561926 0.08035539 0.00000000
|
|
63 0.00000000 0.40125437 0.00000000 0.00000000 0.10079858
|
|
64 0.00450810 0.00000000 -0.08035539 0.41561926 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00450757 0.00000000 -0.08559704 0.44273046 0.00000000
|
|
67 0.69289804 0.00000000 0.92935293 0.17968012 0.00000000
|
|
68 0.00000000 0.40125437 0.00000000 0.00000000 0.10079858
|
|
69 0.30983725 0.00000000 0.44273046 0.08559704 0.00000000
|
|
70 0.00000000 0.92214231 0.00000000 0.00000000 0.45973063
|
|
11 12 13 14 15
|
|
1 1.84864071 1.96314635 0.00000000 0.00000000 0.00000000
|
|
2 0.93061042 1.83559171 0.00000000 0.00000000 0.00000000
|
|
3 -4.21979136 -8.84839736 0.00000000 0.00000000 0.00000000
|
|
4 0.28188566 1.39472791 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 1.43929972 -0.06165284 0.00000000
|
|
6 0.00000000 0.00000000 0.06165284 1.43929972 0.00000000
|
|
7 -0.19696293 0.00554403 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 -5.42138390 0.23222662 0.00000000
|
|
9 0.00000000 0.00000000 -0.23222662 -5.42138390 0.00000000
|
|
10 0.73182958 0.34851147 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.97395341 -0.04171959 0.00000000
|
|
12 0.00000000 0.00000000 0.04171959 0.97395341 0.00000000
|
|
13 -0.42044745 -1.39243051 0.00000000 0.00000000 0.00000000
|
|
14 0.03229412 0.02670299 0.00000000 0.00000000 -0.08426000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017729
|
|
16 0.00000000 0.00000000 0.00584623 -0.00025042 0.00000000
|
|
17 0.03229412 0.02670299 0.00000000 0.00000000 0.08426000
|
|
18 0.00000000 0.00000000 0.00025042 0.00584623 0.00000000
|
|
19 0.05329144 0.08787113 0.00000000 0.00000000 0.00000000
|
|
20 0.72034350 0.84090381 0.00000000 0.00000000 0.56416681
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00118704
|
|
22 0.00000000 0.00000000 -0.03263005 0.00139772 0.00000000
|
|
23 0.72034350 0.84090381 0.00000000 0.00000000 -0.56416681
|
|
24 0.00000000 0.00000000 -0.00139772 -0.03263005 0.00000000
|
|
25 0.61828823 1.14973718 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 2.13752192 -0.09156140 0.00000000
|
|
27 0.00000000 0.00000000 0.04094750 0.95592886 0.00000000
|
|
28 -0.13492351 0.00725207 0.00000000 0.00000000 -0.01680290
|
|
29 0.00000000 0.00000000 0.95592886 -0.04094750 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003535
|
|
31 0.00000000 0.00000000 0.95540151 -0.04092491 0.00000000
|
|
32 0.00000000 0.00000000 0.09156140 2.13752192 0.00000000
|
|
33 -0.13492351 0.00725207 0.00000000 0.00000000 0.01680290
|
|
34 0.00000000 0.00000000 0.04092491 0.95540151 0.00000000
|
|
35 -0.28168965 0.11679753 0.00000000 0.00000000 0.00000000
|
|
36 1.84863962 -1.96314778 0.00000000 0.00000000 0.00000000
|
|
37 0.93061057 -1.83559232 0.00000000 0.00000000 0.00000000
|
|
38 -4.21976827 8.84840026 0.00000000 0.00000000 0.00000000
|
|
39 0.28188554 -1.39472798 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 1.43929932 -0.06165282 0.00000000
|
|
41 0.00000000 0.00000000 0.06165282 1.43929932 0.00000000
|
|
42 0.19696268 0.00554380 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 -5.42138233 0.23222656 0.00000000
|
|
44 0.00000000 0.00000000 -0.23222656 -5.42138233 0.00000000
|
|
45 -0.73182951 0.34851238 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.97395288 -0.04171957 0.00000000
|
|
47 0.00000000 0.00000000 0.04171957 0.97395288 0.00000000
|
|
48 0.42043667 -1.39243092 0.00000000 0.00000000 0.00000000
|
|
49 0.03229412 -0.02670301 0.00000000 0.00000000 -0.08425999
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017729
|
|
51 0.00000000 0.00000000 -0.00584623 0.00025043 0.00000000
|
|
52 0.03229412 -0.02670301 0.00000000 0.00000000 0.08425999
|
|
53 0.00000000 0.00000000 -0.00025043 -0.00584623 0.00000000
|
|
54 0.05329144 -0.08787118 0.00000000 0.00000000 0.00000000
|
|
55 0.72034276 -0.84090437 0.00000000 0.00000000 0.56416670
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00118704
|
|
57 0.00000000 0.00000000 0.03263012 -0.00139772 0.00000000
|
|
58 0.72034276 -0.84090437 0.00000000 0.00000000 -0.56416670
|
|
59 0.00000000 0.00000000 0.00139772 0.03263012 0.00000000
|
|
60 0.61828917 -1.14973763 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 2.13752133 -0.09156137 0.00000000
|
|
62 0.00000000 0.00000000 0.04094749 0.95592860 0.00000000
|
|
63 0.13492338 0.00725192 0.00000000 0.00000000 0.01680291
|
|
64 0.00000000 0.00000000 0.95592860 -0.04094749 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00003535
|
|
66 0.00000000 0.00000000 0.95540123 -0.04092490 0.00000000
|
|
67 0.00000000 0.00000000 0.09156137 2.13752133 0.00000000
|
|
68 0.13492338 0.00725192 0.00000000 0.00000000 -0.01680291
|
|
69 0.00000000 0.00000000 0.04092490 0.95540123 0.00000000
|
|
70 0.28168909 0.11679719 0.00000000 0.00000000 0.00000000
|
|
16 17 18 19 20
|
|
1 0.00000000 0.45634513 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.13564671 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 -1.41468822 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.20548264 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 -1.61136395 0.13570318 -0.48730905
|
|
6 0.00000000 0.00000000 0.13570318 1.61136395 0.01185222
|
|
7 0.00000000 1.38565828 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 6.09864466 -0.51360555 1.88026149
|
|
9 0.00000000 0.00000000 -0.51360555 -6.09864466 -0.04573127
|
|
10 0.00000000 -5.51241098 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 -1.81256948 0.15264797 -0.25325035
|
|
12 0.00000000 0.00000000 0.15264797 1.81256948 0.00615950
|
|
13 0.00000000 1.48138422 0.00000000 0.00000000 0.00000000
|
|
14 -0.00015354 0.03345484 0.00000000 0.00000000 0.00000000
|
|
15 0.09729507 0.00000000 0.00000000 0.00000000 0.00000000
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26 27 28 29 30
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31 32 33 34 35
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27 1.84633965 0.00000000 0.16340643 2.29159184 0.00000000
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32 4.12854096 0.00000000 0.36538789 5.12415513 0.00000000
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33 0.00000000 2.22330111 0.00000000 0.00000000 0.50492420
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34 1.86140722 0.00000000 0.16919775 2.37280851 0.00000000
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35 0.00000000 4.93254556 0.00000000 0.00000000 0.38454654
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36 0.00000000 -0.07131320 0.00000000 0.00000000 1.08937419
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39 0.00000000 0.20303452 0.00000000 0.00000000 0.38619743
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41 2.75000082 0.00000000 -0.24841144 -3.48369160 0.00000000
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42 0.00000000 -3.30012089 0.00000000 0.00000000 0.91724077
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43 0.64152512 0.00000000 11.16719682 -0.79629879 0.00000000
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45 0.00000000 10.46645947 0.00000000 0.00000000 -8.76108033
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47 0.79235950 0.00000000 -0.09340146 -1.30985070 0.00000000
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48 0.00000000 -0.96674722 0.00000000 0.00000000 -4.12772847
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62 1.84633915 0.00000000 -0.16340646 -2.29159221 0.00000000
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63 0.00000000 -2.22330114 0.00000000 0.00000000 0.50492394
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64 -0.13955470 0.00000000 -2.29159221 0.16340646 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 4.12853986 0.00000000 -0.36538795 -5.12415595 0.00000000
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68 0.00000000 -2.22330114 0.00000000 0.00000000 0.50492394
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69 1.86140671 0.00000000 -0.16919777 -2.37280888 0.00000000
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70 0.00000000 -4.93254553 0.00000000 0.00000000 0.38454597
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36 37 38 39 40
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|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.62203604
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.05894486
|
|
13 0.15325415 -2.95758462 2.29112264 -0.00625980 0.00000000
|
|
14 -0.04310202 0.07993125 0.63589405 -0.53095139 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.13825321
|
|
17 -0.04310202 0.07993125 0.63589405 -0.53095139 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.01310103
|
|
19 0.30219931 -0.57193362 -0.16666760 -0.16383089 0.00000000
|
|
20 0.16585806 -1.18966132 -0.39679376 0.75348994 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.34188768
|
|
23 0.16585806 -1.18966132 -0.39679376 0.75348994 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.03239767
|
|
25 -2.10435257 -7.75715183 2.88330449 0.67492250 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -4.27585721
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.18120432
|
|
28 2.79038508 2.92211978 -1.74174952 0.11326723 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -1.91222148
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -1.56271199
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.40518518
|
|
33 2.79038508 2.92211978 -1.74174952 0.11326723 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.14808440
|
|
35 3.72971575 4.88346728 -3.40557781 0.43213987 0.00000000
|
|
36 -1.13915764 3.09816645 7.93531299 9.92541752 0.00000000
|
|
37 2.34405782 9.20984698 -5.60318643 -2.32779009 0.00000000
|
|
38 0.69031077 0.74313245 -9.25636338 -6.60349962 0.00000000
|
|
39 0.31374516 -0.27119603 -2.00298476 -2.66411269 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 1.41245092
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.13384548
|
|
42 -2.79743779 5.50406314 -2.84816006 0.03328678 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -8.05053176
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.76287771
|
|
45 9.73081086 -23.41371133 11.75082493 0.52681985 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.62203511
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.05894477
|
|
48 -0.15325398 -2.95758461 2.29112263 0.00626386 0.00000000
|
|
49 -0.04310202 -0.07993119 -0.63589302 -0.53095262 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.13825295
|
|
52 -0.04310202 -0.07993119 -0.63589302 -0.53095262 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.01310101
|
|
54 0.30219927 0.57193364 0.16666792 -0.16383048 0.00000000
|
|
55 0.16585803 1.18966122 0.39679230 0.75349082 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.34188783
|
|
58 0.16585803 1.18966122 0.39679230 0.75349082 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.03239769
|
|
60 -2.10435283 7.75715161 -2.88330579 0.67491774 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 4.27584955
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.18120400
|
|
63 -2.79038509 2.92211965 -1.74174928 -0.11327034 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 1.91221805
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 1.56270844
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.40518445
|
|
68 -2.79038509 2.92211965 -1.74174928 -0.11327034 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.14808406
|
|
70 -3.72971568 4.88346721 -3.40557698 -0.43214609 0.00000000
|
|
61 62 63 64 65
|
|
1 0.00000000 0.00000000 0.00000000 0.56959997 0.00000000
|
|
2 0.00000000 0.00000000 0.00000000 16.10573024 0.00000000
|
|
3 0.00000000 0.00000000 0.00000000 2.23934172 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.02792022 0.00000000
|
|
5 0.13384566 0.82100203 0.00624258 0.00000000 0.00629794
|
|
6 -1.41245281 0.00624258 -0.82100203 0.00000000 -0.00372383
|
|
7 0.00000000 0.00000000 0.00000000 -12.27036109 0.00000000
|
|
8 -0.76287900 -5.94183133 -0.04517938 0.00000000 -0.05765685
|
|
9 8.05054536 -0.04517938 5.94183133 0.00000000 0.03409116
|
|
10 0.00000000 0.00000000 0.00000000 53.21374720 0.00000000
|
|
11 0.05894486 0.40625626 0.00308901 0.00000000 -0.27213006
|
|
12 -0.62203604 0.00308901 -0.40625626 0.00000000 0.16090423
|
|
13 0.00000000 0.00000000 0.00000000 2.47937024 0.00000000
|
|
14 0.00000000 0.00000000 0.00000000 -0.10686823 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.01310103 -0.11145659 -0.00084747 0.00000000 -0.89628786
|
|
17 0.00000000 0.00000000 0.00000000 -0.10686823 0.00000000
|
|
18 0.13825321 -0.00084747 0.11145659 0.00000000 0.52995436
|
|
19 0.00000000 0.00000000 0.00000000 -0.17424872 0.00000000
|
|
20 0.00000000 0.00000000 0.00000000 1.70040860 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.03239767 0.06316955 0.00048032 0.00000000 -0.79540756
|
|
23 0.00000000 0.00000000 0.00000000 1.70040860 0.00000000
|
|
24 0.34188768 0.00048032 -0.06316955 0.00000000 0.47030616
|
|
25 0.00000000 0.00000000 0.00000000 11.73887053 0.00000000
|
|
26 0.40518518 3.35127733 0.02548181 0.00000000 -0.13134324
|
|
27 -1.91222148 0.01139581 -1.49873679 0.00000000 0.03473071
|
|
28 0.00000000 0.00000000 0.00000000 -8.63707914 0.00000000
|
|
29 0.18120432 1.49873679 0.01139581 0.00000000 -0.05873848
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.14808440 1.55099862 0.01179319 0.00000000 -1.35509570
|
|
32 -4.27585721 0.02548181 -3.35127733 0.00000000 0.07766023
|
|
33 0.00000000 0.00000000 0.00000000 -8.63707914 0.00000000
|
|
34 -1.56271199 0.01179319 -1.55099862 0.00000000 0.80123686
|
|
35 0.00000000 0.00000000 0.00000000 -16.94049196 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 -0.56960010 0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 -16.10573014 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.23934163 0.00000000
|
|
39 0.00000000 0.00000000 0.00000000 -0.02792019 0.00000000
|
|
40 -0.13384548 0.82100524 0.00624261 0.00000000 -0.00629794
|
|
41 1.41245092 0.00624261 -0.82100524 0.00000000 0.00372383
|
|
42 0.00000000 0.00000000 0.00000000 -12.27036115 0.00000000
|
|
43 0.76287771 -5.94184972 -0.04517952 0.00000000 0.05765679
|
|
44 -8.05053176 -0.04517952 5.94184972 0.00000000 -0.03409113
|
|
45 0.00000000 0.00000000 0.00000000 53.21374726 0.00000000
|
|
46 -0.05894477 0.40625768 0.00308903 0.00000000 0.27213006
|
|
47 0.62203511 0.00308903 -0.40625768 0.00000000 -0.16090423
|
|
48 0.00000000 0.00000000 0.00000000 2.47937025 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.10686823 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.01310101 0.11145693 0.00084748 0.00000000 -0.89628787
|
|
52 0.00000000 0.00000000 0.00000000 0.10686823 0.00000000
|
|
53 0.13825295 0.00084748 -0.11145693 0.00000000 0.52995436
|
|
54 0.00000000 0.00000000 0.00000000 0.17424872 0.00000000
|
|
55 0.00000000 0.00000000 0.00000000 -1.70040861 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.03239769 -0.06316877 -0.00048031 0.00000000 -0.79540755
|
|
58 0.00000000 0.00000000 0.00000000 -1.70040861 0.00000000
|
|
59 0.34188783 -0.00048031 0.06316877 0.00000000 0.47030616
|
|
60 0.00000000 0.00000000 0.00000000 -11.73887060 0.00000000
|
|
61 -0.40518445 3.35128711 0.02548189 0.00000000 0.13134327
|
|
62 1.91221805 0.01139585 -1.49874116 0.00000000 -0.03473072
|
|
63 0.00000000 0.00000000 0.00000000 -8.63707917 0.00000000
|
|
64 -0.18120400 1.49874116 0.01139585 0.00000000 0.05873850
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.14808406 1.55100217 0.01179322 0.00000000 1.35509572
|
|
67 4.27584955 0.02548189 -3.35128711 0.00000000 -0.07766025
|
|
68 0.00000000 0.00000000 0.00000000 -8.63707917 0.00000000
|
|
69 1.56270844 0.01179322 -1.55100217 0.00000000 -0.80123687
|
|
70 0.00000000 0.00000000 0.00000000 -16.94049195 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 -0.04830474 2.27992054 55.33622980 -60.27138898
|
|
2 0.00000000 -1.63282908 3.36022270 -26.62806679 29.39140081
|
|
3 0.00000000 -0.48279774 0.41093755 -31.93693749 40.19623357
|
|
4 0.00000000 0.11334000 -0.20271929 -15.76174424 16.63577985
|
|
5 0.00372383 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00629794 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 -0.91559359 -0.81708152 0.56688028 1.80219843
|
|
8 -0.03409116 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -0.05765685 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 -1.13179101 8.79490457 -0.97271791 -4.48543455
|
|
11 -0.16090423 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.27213006 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.47702505 1.99111793 -0.01035734 2.47962278
|
|
14 0.00000000 0.14792147 0.31520003 3.56494779 -3.84511893
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.52995436 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.14792147 0.31520003 3.56494779 -3.84511893
|
|
18 -0.89628786 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.15688487 2.69102592 3.58844578 -2.98984602
|
|
20 0.00000000 0.08950239 0.66057817 3.18251201 -3.99490269
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.47030616 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.08950239 0.66057817 3.18251201 -3.99490269
|
|
24 -0.79540756 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 1.43188359 4.21874348 2.88648610 -2.91422367
|
|
26 -0.07766023 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 -0.05873848 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.01178968 -0.99316052 0.31953442 1.06613308
|
|
29 -0.03473071 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.80123686 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 -0.13134324 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.01178968 -0.99316052 0.31953442 1.06613308
|
|
34 -1.35509570 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 1.93095481 0.15652673 0.09276036 3.17688082
|
|
36 0.00000000 -0.04830476 -2.27992048 55.33622931 60.27138944
|
|
37 0.00000000 -1.63282922 -3.36022270 -26.62806656 -29.39140103
|
|
38 0.00000000 -0.48279769 -0.41093758 -31.93693716 -40.19623383
|
|
39 0.00000000 0.11334001 0.20271927 -15.76174410 -16.63577998
|
|
40 -0.00372383 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.00629794 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.91559347 -0.81708152 -0.56688030 1.80219843
|
|
43 0.03409113 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.05765679 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 1.13179164 8.79490456 0.97271797 -4.48543454
|
|
46 0.16090423 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.27213006 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 -0.47702507 1.99111793 0.01035732 2.47962278
|
|
49 0.00000000 0.14792147 -0.31520003 3.56494776 3.84511896
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.52995436 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.14792147 -0.31520003 3.56494776 3.84511896
|
|
53 -0.89628787 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.15688487 -2.69102593 3.58844576 2.98984605
|
|
55 0.00000000 0.08950237 -0.66057817 3.18251197 3.99490271
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.47030616 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.08950237 -0.66057817 3.18251197 3.99490271
|
|
59 -0.79540755 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 1.43188350 -4.21874347 2.88648607 2.91422369
|
|
61 0.07766025 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.05873850 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 -0.01178980 -0.99316052 -0.31953443 1.06613308
|
|
64 0.03473072 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.80123687 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.13134327 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -0.01178980 -0.99316052 -0.31953443 1.06613308
|
|
69 1.35509572 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -1.93095506 0.15652673 -0.09276039 3.17688082
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.55017968
|
|
2 0.12407869
|
|
3 0.21905289
|
|
4 0.43811222
|
|
5 0.45014441
|
|
6 0.45014441
|
|
7 0.71953022
|
|
8 0.74140450
|
|
9 0.74140450
|
|
10 1.05018674
|
|
11 1.08240888
|
|
12 1.29650221
|
|
13 1.70509498
|
|
14 1.70509498
|
|
15 1.92297657
|
|
16 1.92297657
|
|
17 1.97777343
|
|
18 2.14652276
|
|
19 2.14652276
|
|
20 2.37725018
|
|
21 2.37725018
|
|
22 2.48515288
|
|
23 2.48515288
|
|
24 2.52061690
|
|
25 2.95138546
|
|
26 3.19163341
|
|
27 3.19163341
|
|
28 3.25006721
|
|
29 3.40213359
|
|
30 4.33245574
|
|
31 4.33245574
|
|
32 4.34877596
|
|
33 4.74760792
|
|
34 4.74760792
|
|
35 4.80779334
|
|
36 5.76188670
|
|
37 5.76188670
|
|
38 5.86863094
|
|
39 5.86863094
|
|
40 6.52035535
|
|
41 6.52035535
|
|
42 6.91300787
|
|
43 6.95821362
|
|
44 6.95821362
|
|
45 7.67350266
|
|
46 7.67350266
|
|
47 7.69607644
|
|
48 7.69607644
|
|
49 7.92475906
|
|
50 8.06428455
|
|
51 8.06428455
|
|
52 8.38663876
|
|
53 8.38663876
|
|
54 8.48338555
|
|
55 8.48338555
|
|
56 8.72019681
|
|
57 9.26278354
|
|
58 9.54984367
|
|
59 9.60403293
|
|
60 9.76477619
|
|
61 9.76477619
|
|
62 9.79944299
|
|
63 9.79944299
|
|
64 10.86553557
|
|
65 11.09804068
|
|
66 11.09804068
|
|
67 11.32331339
|
|
68 14.11358372
|
|
69 23.20203931
|
|
70 26.10051593
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.55017968
|
|
2 0.12407869
|
|
3 0.21905289
|
|
4 0.43811222
|
|
5 0.45014441
|
|
6 0.45014441
|
|
7 0.71953022
|
|
8 0.74140450
|
|
9 0.74140450
|
|
10 1.05018674
|
|
11 1.08240888
|
|
12 1.29650221
|
|
13 1.70509498
|
|
14 1.70509498
|
|
15 1.92297657
|
|
16 1.92297657
|
|
17 1.97777343
|
|
18 2.14652276
|
|
19 2.14652276
|
|
20 2.37725018
|
|
21 2.37725018
|
|
22 2.48515288
|
|
23 2.48515288
|
|
24 2.52061690
|
|
25 2.95138546
|
|
26 3.19163341
|
|
27 3.19163341
|
|
28 3.25006721
|
|
29 3.40213359
|
|
30 4.33245574
|
|
31 4.33245574
|
|
32 4.34877596
|
|
33 4.74760792
|
|
34 4.74760792
|
|
35 4.80779334
|
|
36 5.76188670
|
|
37 5.76188670
|
|
38 5.86863094
|
|
39 5.86863094
|
|
40 6.52035535
|
|
41 6.52035535
|
|
42 6.91300787
|
|
43 6.95821362
|
|
44 6.95821362
|
|
45 7.67350266
|
|
46 7.67350266
|
|
47 7.69607644
|
|
48 7.69607644
|
|
49 7.92475906
|
|
50 8.06428455
|
|
51 8.06428455
|
|
52 8.38663876
|
|
53 8.38663876
|
|
54 8.48338555
|
|
55 8.48338555
|
|
56 8.72019681
|
|
57 9.26278354
|
|
58 9.54984367
|
|
59 9.60403293
|
|
60 9.76477619
|
|
61 9.76477619
|
|
62 9.79944299
|
|
63 9.79944299
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64 10.86553557
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65 11.09804068
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66 11.09804068
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67 11.32331339
|
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68 14.11358372
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69 23.20203931
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70 26.10051593
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|
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Total CPU time for UHF = 4.469 seconds
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AO to MO transformation... Please be patient
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Total CPU time for AO to MO transformation = 14.850 seconds
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************************************************
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| Configuration Interaction Singles |
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************************************************
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-------------------------------------------------------------
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UCIS calculation: spin-conserved manifold
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-------------------------------------------------------------
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|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.282076 | 7.675686 |
|
|
| 2 | 0.438904 | 11.943193 |
|
|
| 3 | 0.456687 | 12.427097 |
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| 4 | 0.544447 | 14.815168 |
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| 5 | 0.564615 | 15.363958 |
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|
| 6 | 0.564615 | 15.363958 |
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| 7 | 0.623003 | 16.952781 |
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| 8 | 0.689625 | 18.765657 |
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|
| 9 | 0.689625 | 18.765657 |
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|
| 10 | 0.739450 | 20.121458 |
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|
| 11 | 0.890824 | 24.240545 |
|
|
| 12 | 0.918464 | 24.992678 |
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|
| 13 | 0.918464 | 24.992678 |
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|
| 14 | 0.947368 | 25.779185 |
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|
| 15 | 0.958401 | 26.079408 |
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|
| 16 | 0.958401 | 26.079408 |
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|
| 17 | 1.194987 | 32.517245 |
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|
| 18 | 1.250053 | 34.015676 |
|
|
| 19 | 1.281823 | 34.880183 |
|
|
| 20 | 1.300582 | 35.390629 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 1.424231 2.028433 0.593525
|
|
3 -0.000000 -0.000000 -0.000004 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 1.201534 0.388844 0.000000 1.594884 0.733248
|
|
9 0.388844 -1.201534 -0.000000 1.594884 0.733248
|
|
10 0.000000 -0.000000 0.681751 0.464784 0.229123
|
|
11 -0.000000 -0.000000 -0.000000 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 0.010349 0.000107 0.000092
|
|
20 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 7.675686 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.630887
|
|
1A -> 4A = 0.311345
|
|
1B -> 2B = 0.630887
|
|
1B -> 4B = -0.311345
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 11.943193 eV f = 0.5935 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.705410
|
|
1B -> 2B = -0.705410
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.427097 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.697980
|
|
1B -> 3B = 0.697980
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 14.815168 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.706839
|
|
1B -> 3B = -0.706839
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 15.363958 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.514337
|
|
1A -> 6A = 0.480837
|
|
1B -> 5B = -0.382312
|
|
1B -> 6B = -0.591256
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 15.363958 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.480837
|
|
1A -> 6A = -0.514337
|
|
1B -> 5B = -0.591256
|
|
1B -> 6B = 0.382312
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.952781 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.319053
|
|
1A -> 4A = -0.621098
|
|
1B -> 2B = 0.319053
|
|
1B -> 4B = 0.621098
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 18.765657 eV f = 0.7332 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.594240
|
|
1A -> 6A = 0.383067
|
|
1B -> 5B = -0.669423
|
|
1B -> 6B = 0.227450
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 18.765657 eV f = 0.7332 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.383067
|
|
1A -> 6A = -0.594240
|
|
1B -> 5B = -0.227450
|
|
1B -> 6B = -0.669423
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 20.121458 eV f = 0.2291 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.705119
|
|
1B -> 4B = 0.705119
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 24.240545 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.701712
|
|
1B -> 7B = 0.701712
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 24.992678 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.667327
|
|
1A -> 9A = -0.229488
|
|
1B -> 8B = 0.681305
|
|
1B -> 9B = 0.183885
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 24.992678 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.229488
|
|
1A -> 9A = 0.667327
|
|
1B -> 8B = 0.183885
|
|
1B -> 9B = -0.681305
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 25.779185 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.704574
|
|
1B -> 7B = -0.704574
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 26.079408 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.703109
|
|
1B -> 8B = 0.696715
|
|
1B -> 9B = -0.118226
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 26.079408 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 9A = -0.703109
|
|
1B -> 8B = -0.118226
|
|
1B -> 9B = -0.696715
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 32.517245 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.698827
|
|
1B -> 11B = 0.698827
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 34.015676 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 10A = 0.693017
|
|
1A -> 12A = 0.102714
|
|
1B -> 10B = 0.693017
|
|
1B -> 12B = 0.102714
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 34.880183 eV f = 0.0001 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 10A = 0.706198
|
|
1B -> 10B = -0.706198
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 35.390629 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.704601
|
|
1B -> 11B = 0.704601
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.289236
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 20.484 seconds
|
|
|