210 significant shell pairs computed in 0.000118 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.424570 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 2.5511302694 ------------------ Nuclear repulsion energy = 0.3919831190 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 1.144 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9954617686 | -0.5879842662 | 1.000000 | | 2 | -1.0327202109 | -0.5267063136 | 0.015695 | | 3 | -1.0346104206 | -0.5144277509 | 0.006288 | | 4 | -1.0348968544 | -0.5127664681 | 0.005315 | | 5 | -1.0351137144 | -0.5135627362 | 0.005256 | | 6 | -1.0353397164 | -0.5150396377 | 0.005428 | | 7 | -1.0355769293 | -0.5167916525 | 0.005555 | | 8 | -1.0358221037 | -0.5187147525 | 0.005625 | | 9 | -1.0360709954 | -0.5207705966 | 0.005641 | | 10 | -1.0363188630 | -0.5229324859 | 0.005600 | | 11 | -1.0365607985 | -0.5251729724 | 0.005502 | | 12 | -1.0367920871 | -0.5274617363 | 0.005348 | | 13 | -1.0370085629 | -0.5297662974 | 0.005144 | | 14 | -1.0372069077 | -0.5320536096 | 0.004895 | | 15 | -1.0373848487 | -0.5342918717 | 0.004609 | | 16 | -1.0375412311 | -0.5364522162 | 0.004297 | | 17 | -1.0376759666 | -0.5385100599 | 0.003966 | | 18 | -1.0377898817 | -0.5404459889 | 0.003628 | | 19 | -1.0378845014 | -0.5422461417 | 0.003290 | | 20 | -1.0379618110 | -0.5439021296 | 0.002961 | | 21 | -1.0380240288 | -0.5454105857 | 0.002645 | | 22 | -1.0380734166 | -0.5467724635 | 0.002348 | | 23 | -1.0381121363 | -0.5479922036 | 0.002072 | | 24 | -1.0381421570 | -0.5490768728 | 0.001819 | | 25 | -1.0381652042 | -0.5500353521 | 0.001589 | | 26 | -1.0381827444 | -0.5508776233 | 0.001383 | | 27 | -1.0381959914 | -0.5516141776 | 0.001200 | | 28 | -1.0382059294 | -0.5522555528 | 0.001037 | | 29 | -1.0382133417 | -0.5528119907 | 0.000894 | | 30 | -1.0382188422 | -0.5532931998 | 0.000769 | | 31 | -1.0382229063 | -0.5537082047 | 0.000660 | | 32 | -1.0382258978 | -0.5540652651 | 0.000566 | | 33 | -1.0382280926 | -0.5543718453 | 0.000484 | | 34 | -1.0382296985 | -0.5546346220 | 0.000414 | | 35 | -1.0382308706 | -0.5548595167 | 0.000354 | | 36 | -1.0382317244 | -0.5550517441 | 0.000302 | | 37 | -1.0382323453 | -0.5552158698 | 0.000257 | | 38 | -1.0382327961 | -0.5553558712 | 0.000219 | | 39 | -1.0382331230 | -0.5554751993 | 0.000186 | | 40 | -1.0382333598 | -0.5555768379 | 0.000159 | | 41 | -1.0382335312 | -0.5556633594 | 0.000135 | | 42 | -1.0382336551 | -0.5557369761 | 0.000115 | | 43 | -1.0382337446 | -0.5557995866 | 0.000097 | | 44 | -1.0382338093 | -0.5558528174 | 0.000083 | | 45 | -1.0382338560 | -0.5558980602 | 0.000070 | | 46 | -1.0382338897 | -0.5559365037 | 0.000060 | | 47 | -1.0382339140 | -0.5559691626 | 0.000051 | | 48 | -1.0382339315 | -0.5559969022 | 0.000043 | | 49 | -1.0382339442 | -0.5560204599 | 0.000037 | | 50 | -1.0382339533 | -0.5560404633 | 0.000031 | | 51 | -1.0382339598 | -0.5560574468 | 0.000026 | | 52 | -1.0382339646 | -0.5560718650 | 0.000022 | | 53 | -1.0382339680 | -0.5560841042 | 0.000019 | | 54 | -1.0382339704 | -0.5560944932 | 0.000016 | | 55 | -1.0382339722 | -0.5561033110 | 0.000014 | | 56 | -1.0382339735 | -0.5561107949 | 0.000012 | | 57 | -1.0382339744 | -0.5561171465 | 0.000010 | | 58 | -1.0382339751 | -0.5561225369 | 0.000008 | | 59 | -1.0382339755 | -0.5561271113 | 0.000007 | | 60 | -1.0382339759 | -0.5561309932 | 0.000006 | | 61 | -1.0382339761 | -0.5561342874 | 0.000005 | | 62 | -1.0382339763 | -0.5561370828 | 0.000004 | | 63 | -1.0382339764 | -0.5561394548 | 0.000004 | | 64 | -1.0382339765 | -0.5561414677 | 0.000003 | | 65 | -1.0382339766 | -0.5561431756 | 0.000003 | | 66 | -1.0382339766 | -0.5561446249 | 0.000002 | | 67 | -1.0382339767 | -0.5561458547 | 0.000002 | | 68 | -1.0382339767 | -0.5561468981 | 0.000002 | | 69 | -1.0382339767 | -0.5561477836 | 0.000001 | | 70 | -1.0382339767 | -0.5561485348 | 0.000001 | | 71 | -1.0382339767 | -0.5561491723 | 0.000001 | | 72 | -1.0382339767 | -0.5561497132 | 0.000001 | | 73 | -1.0382339767 | -0.5561501722 | 0.000001 | | 74 | -1.0382339767 | -0.5561505616 | 0.000001 | | 75 | -1.0382339767 | -0.5561508920 | 0.000001 | | 76 | -1.0382339767 | -0.5561511724 | 0.000000 | | 77 | -1.0382339768 | -0.5561514103 | 0.000000 | | 78 | -1.0382339768 | -0.5561516121 | 0.000000 | | 79 | -1.0382339768 | -0.5561517834 | 0.000000 | | 80 | -1.0382339768 | -0.5561519287 | 0.000000 | | 81 | -1.0382339768 | -0.5561520520 | 0.000000 | | 82 | -1.0382339768 | -0.5561521567 | 0.000000 | | 83 | -1.0382339768 | -0.5561522454 | 0.000000 | | 84 | -1.0382339768 | -0.5561523208 | 0.000000 | | 85 | -1.0382339768 | -0.5561523847 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8817344759 au One-electron a energy: -0.9408672380 au One-electron b energy: -0.9408672380 au Kinetic energy: 0.8640592089 au Kinetic a energy: 0.4320296044 au Kinetic b energy: 0.4320296044 au Potential energy: -2.7457936848 au Potential a energy: -1.3728968424 au Potential b energy: -1.3728968424 au ------------------------------------------------- Two-electron energy: 0.4515173802 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.4515173802 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.0076697648 au Hartree aa energy: 0.2780761923 au Hartree ab energy: 0.4515173802 au Hartree bb energy: 0.2780761923 au Exchange energy: -0.5561523847 au Exchange a energy: -0.2780761923 au Exchange b energy: -0.2780761923 au ------------------------------------------------- Electronic energy: -1.4302170958 au Nuclear repulsion: 0.3919831190 au UHF energy: -1.0382339768 au ------------------------------------------------- UHF HOMO a energy: -13.315887 eV UHF LUMO a energy: 1.956878 eV UHF HOMOa-LUMOa gap: 15.272765 eV ------------------------------------------------- UHF HOMO b energy: -13.315887 eV UHF LUMO b energy: 1.956878 eV UHF HOMOb-LUMOb gap : 15.272765 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.529867 (exact) : 0.000000 : 0.335123 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. 0.000000 0.000000 0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.38271046 -0.68991316 0.10063846 -0.15945178 0.00000000 2 0.02499824 -0.03146830 0.15206509 0.31202475 0.00000000 3 0.06712811 0.67086180 -1.28963485 -2.48105221 0.00000000 4 0.04583643 -1.25674166 0.45710557 2.50520203 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.25365665 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.35900008 7 -0.00521135 -0.03096514 -0.07523777 0.10663842 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.91842307 9 0.00000000 0.00000000 0.00000000 0.00000000 1.29984353 10 0.00458039 0.12431731 0.27221369 -0.39230681 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.46426869 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.65707915 13 -0.02284423 -0.03675047 -0.11178800 0.21080354 0.00000000 14 -0.00087543 -0.00698557 0.01307930 0.01845619 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00198352 17 -0.00087543 -0.00698557 0.01307930 0.01845619 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00280727 19 -0.00165352 -0.00685820 0.01058071 0.01736034 0.00000000 20 -0.00035840 -0.06944507 0.14860017 0.26120190 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00834869 23 -0.00035840 -0.06944507 0.14860017 0.26120190 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.01181590 25 -0.00474111 -0.06601660 0.14611421 0.25253791 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.36929510 27 0.00000000 0.00000000 0.00000000 0.00000000 -0.23374204 28 -0.00200785 -0.02144787 -0.04467369 0.07040371 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 0.16515379 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.16800308 32 0.00000000 0.00000000 0.00000000 0.00000000 -0.52266310 33 -0.00200785 -0.02144787 -0.04467369 0.07040371 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 -0.23777464 35 -0.00539680 -0.04791729 -0.11402742 0.15545570 0.00000000 36 -0.88122639 0.39977956 0.09500408 0.16600352 0.00000000 37 0.01482103 0.02551060 0.23127388 -0.15247815 0.00000000 38 0.02518653 -0.25426270 -2.18850108 1.44721475 0.00000000 39 0.00430420 0.91998259 1.78783383 -1.97861592 0.00000000 40 0.00000000 0.00000000 0.00000000 0.00000000 0.29425582 41 0.00000000 0.00000000 0.00000000 0.00000000 -0.41646006 42 0.00352779 -0.01937569 0.02040646 0.16081930 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -1.06007947 44 0.00000000 0.00000000 0.00000000 0.00000000 1.50032973 45 -0.00614978 0.09252671 -0.06598658 -0.57947939 0.00000000 46 0.00000000 0.00000000 0.00000000 0.00000000 0.57671647 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.81622641 48 0.01735431 0.01218642 0.03069947 0.31813900 0.00000000 49 -0.00085464 0.00235561 0.02010199 -0.00933415 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00178757 52 -0.00085464 0.00235561 0.02010199 -0.00933415 0.00000000 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00252994 54 -0.00121129 0.00213649 0.01779104 -0.01021025 0.00000000 55 -0.00025716 0.02937652 0.23845489 -0.13904473 0.00000000 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00745508 58 -0.00025716 0.02937652 0.23845489 -0.13904473 0.00000000 59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01055117 60 -0.00371588 0.02413726 0.23135455 -0.13510680 0.00000000 61 0.00000000 0.00000000 0.00000000 0.00000000 0.42746064 62 0.00000000 0.00000000 0.00000000 0.00000000 -0.27055740 63 0.00168522 -0.01408769 0.00874665 0.10208300 0.00000000 64 0.00000000 0.00000000 0.00000000 0.00000000 0.19116621 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.19393991 67 0.00000000 0.00000000 0.00000000 0.00000000 -0.60498474 68 0.00168522 -0.01408769 0.00874665 0.10208300 0.00000000 69 0.00000000 0.00000000 0.00000000 0.00000000 -0.27448301 70 0.00462737 -0.03307180 0.03237788 0.23584155 0.00000000 6 7 8 9 10 1 0.00000000 0.12148169 0.00000000 0.00000000 0.37742840 2 0.00000000 0.10122634 0.00000000 0.00000000 -0.24830923 3 0.00000000 -1.23301436 0.00000000 0.00000000 1.95136083 4 0.00000000 0.40774882 0.00000000 0.00000000 0.99184360 5 -0.35900008 0.00000000 0.05230859 0.66848395 0.00000000 6 -0.25365665 0.00000000 -0.66848395 0.05230859 0.00000000 7 0.00000000 0.55112897 0.00000000 0.00000000 0.77787734 8 1.29984353 0.00000000 -0.19104518 -2.44148508 0.00000000 9 0.91842307 0.00000000 2.44148508 -0.19104518 0.00000000 10 0.00000000 -1.99232475 0.00000000 0.00000000 -2.91746145 11 -0.65707915 0.00000000 0.11619855 1.48497354 0.00000000 12 -0.46426869 0.00000000 -1.48497354 0.11619855 0.00000000 13 0.00000000 1.04369923 0.00000000 0.00000000 3.08118208 14 0.00000000 0.00618722 0.00000000 0.00000000 0.01196090 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 -0.00280727 0.00000000 -0.00017012 -0.00217408 0.00000000 17 0.00000000 0.00618722 0.00000000 0.00000000 0.01196090 18 -0.00198352 0.00000000 0.00217408 -0.00017012 0.00000000 19 0.00000000 0.01939367 0.00000000 0.00000000 -0.02729413 20 0.00000000 0.10639414 0.00000000 0.00000000 -0.12155570 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.01181590 0.00000000 0.00065580 0.00838087 0.00000000 23 0.00000000 0.10639414 0.00000000 0.00000000 -0.12155570 24 0.00834869 0.00000000 -0.00838087 0.00065580 0.00000000 25 0.00000000 0.09955382 0.00000000 0.00000000 0.08235831 26 -0.52266310 0.00000000 0.07588519 0.96978406 0.00000000 27 -0.16515379 0.00000000 -0.43370062 0.03393689 0.00000000 28 0.00000000 0.35160457 0.00000000 0.00000000 0.49616540 29 -0.23374204 0.00000000 0.03393689 0.43370062 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 -0.23777464 0.00000000 0.03390333 0.43327168 0.00000000 32 -0.36929510 0.00000000 -0.96978406 0.07588519 0.00000000 33 0.00000000 0.35160457 0.00000000 0.00000000 0.49616540 34 -0.16800308 0.00000000 -0.43327168 0.03390333 0.00000000 35 0.00000000 0.80599859 0.00000000 0.00000000 1.13229835 36 0.00000000 0.17856138 0.00000000 0.00000000 -0.58587652 37 0.00000000 0.06940590 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0.01736773 0.00000000 0.00000000 0.02395722 55 0.00000000 0.08672277 0.00000000 0.00000000 0.04182918 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.01055117 0.00000000 0.00052318 0.00668610 0.00000000 58 0.00000000 0.08672277 0.00000000 0.00000000 0.04182918 59 -0.00745508 0.00000000 -0.00668610 0.00052318 0.00000000 60 0.00000000 0.08660399 0.00000000 0.00000000 -0.15566286 61 -0.60498474 0.00000000 -0.06399570 -0.81784082 0.00000000 62 -0.19116621 0.00000000 0.36574953 -0.02861975 0.00000000 63 0.00000000 -0.36229764 0.00000000 0.00000000 0.45020298 64 -0.27055740 0.00000000 -0.02861975 -0.36574953 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.27448301 0.00000000 -0.02851247 -0.36437852 0.00000000 67 -0.42746064 0.00000000 0.81784082 -0.06399570 0.00000000 68 0.00000000 -0.36229764 0.00000000 0.00000000 0.45020298 69 -0.19393991 0.00000000 0.36437852 -0.02851247 0.00000000 70 0.00000000 -0.83012491 0.00000000 0.00000000 1.02305790 11 12 13 14 15 1 1.39311212 2.45645881 0.49538587 0.00000000 0.00000000 2 0.53788465 1.48732983 0.14105042 0.00000000 0.00000000 3 -2.26434883 -7.64367616 -1.08345718 0.00000000 0.00000000 4 0.10154976 0.81137588 0.04382604 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.84005401 0.99623255 6 0.00000000 0.00000000 0.00000000 -0.99623255 0.84005401 7 -0.14327379 -0.13257975 1.41492226 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 -3.17678006 -3.76739074 9 0.00000000 0.00000000 0.00000000 3.76739074 -3.17678006 10 0.54952025 0.51817992 -5.37802163 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.56768866 0.67323042 12 0.00000000 0.00000000 0.00000000 -0.67323042 0.56768866 13 0.38699640 -1.31936939 1.12203925 0.00000000 0.00000000 14 0.03546438 0.04218540 0.00230390 0.00000000 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.02028827 0.02406016 17 0.03546438 0.04218540 0.00230390 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 -0.02406016 0.02028827 19 0.01868890 0.06370697 0.03592585 0.00000000 0.00000000 20 0.42388309 1.00464535 0.13408810 0.00000000 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 -0.14979913 -0.17764901 23 0.42388309 1.00464535 0.13408810 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 0.17764901 -0.14979913 25 0.51130553 0.83145879 0.09511854 0.00000000 0.00000000 26 0.00000000 0.00000000 0.00000000 1.23945213 1.46988472 27 0.00000000 0.00000000 0.00000000 -0.65735243 0.55429984 28 -0.08394755 -0.07752922 0.91667946 0.00000000 0.00000000 29 0.00000000 0.00000000 0.00000000 0.55429984 0.65735243 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.56558206 0.67073218 32 0.00000000 0.00000000 0.00000000 -1.46988472 1.23945213 33 -0.08394755 -0.07752922 0.91667946 0.00000000 0.00000000 34 0.00000000 0.00000000 0.00000000 -0.67073218 0.56558206 35 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1.24407802 36 -8.02197602 -10.29286728 1.42002029 -54.29175641 57.15818075 37 1.26168388 2.41033907 -0.47597551 26.39956729 -27.35463709 38 5.41625367 6.53498499 -0.37426699 31.77344896 -34.51660525 39 2.04873335 2.78192684 -0.12971120 15.38432903 -15.83117294 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 -1.96272414 -0.52575550 0.65396586 -0.10137692 0.66291084 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45 7.48328072 1.76552466 0.46858571 0.16467020 -2.71571355 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 -0.03424738 0.02880112 -1.14929966 0.05441656 0.48242971 49 0.43922549 0.26239494 0.06023027 -3.51109963 3.66612220 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52 0.43922549 0.26239494 0.06023027 -3.51109963 3.66612220 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54 0.46350498 0.84508222 0.05410288 -3.48130150 3.61974307 55 -0.52221833 -0.47835533 0.02445840 -3.25595183 3.54058604 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58 -0.52221833 -0.47835533 0.02445840 -3.25595183 3.54058604 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60 -2.08037734 -1.01761433 1.87218596 -3.27510158 3.77686620 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 -1.64792778 -0.57814223 -0.09719155 -0.13600307 0.48898207 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68 -1.64792778 -0.57814223 -0.09719155 -0.13600307 0.48898207 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70 -2.66327498 -0.68985343 -1.96207614 -0.02359194 1.24405381 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.48934983 2 0.07191394 3 0.23861193 4 0.35680429 5 0.43331838 6 0.43331838 7 0.62647079 8 0.67303263 9 0.67303263 10 0.97161958 11 1.15131226 12 1.23852775 13 1.73225349 14 1.73542189 15 1.73542189 16 1.94412862 17 1.94412862 18 1.98970015 19 1.98970015 20 2.04662657 21 2.04662657 22 2.27543310 23 2.27543310 24 2.35833211 25 2.72368995 26 2.85671372 27 2.85671372 28 3.08223764 29 3.13576611 30 3.93152900 31 4.43385912 32 4.43385912 33 4.45108055 34 4.55290680 35 4.55290680 36 4.98557540 37 5.68605595 38 5.68605595 39 5.72129903 40 5.72129903 41 6.00456724 42 6.00456724 43 6.13915853 44 6.13915853 45 6.30599267 46 6.55906991 47 6.55906991 48 7.63940860 49 7.63940860 50 8.09489862 51 8.09489862 52 8.24465327 53 8.24465327 54 8.29718470 55 8.29718470 56 8.60311174 57 8.60311174 58 8.62733856 59 9.07771660 60 9.21333265 61 9.64221965 62 9.68045387 63 9.68045387 64 9.79409634 65 9.79409634 66 9.80610225 67 9.97659696 68 10.75374166 69 22.61256424 70 23.99460212 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.48934983 2 0.07191394 3 0.23861193 4 0.35680429 5 0.43331838 6 0.43331838 7 0.62647079 8 0.67303263 9 0.67303263 10 0.97161958 11 1.15131226 12 1.23852775 13 1.73225349 14 1.73542189 15 1.73542189 16 1.94412862 17 1.94412862 18 1.98970015 19 1.98970015 20 2.04662657 21 2.04662657 22 2.27543310 23 2.27543310 24 2.35833211 25 2.72368995 26 2.85671372 27 2.85671372 28 3.08223764 29 3.13576611 30 3.93152900 31 4.43385912 32 4.43385912 33 4.45108055 34 4.55290680 35 4.55290680 36 4.98557540 37 5.68605595 38 5.68605595 39 5.72129903 40 5.72129903 41 6.00456724 42 6.00456724 43 6.13915853 44 6.13915853 45 6.30599267 46 6.55906991 47 6.55906991 48 7.63940860 49 7.63940860 50 8.09489862 51 8.09489862 52 8.24465327 53 8.24465327 54 8.29718470 55 8.29718470 56 8.60311174 57 8.60311174 58 8.62733856 59 9.07771660 60 9.21333265 61 9.64221965 62 9.68045387 63 9.68045387 64 9.79409634 65 9.79409634 66 9.80610225 67 9.97659696 68 10.75374166 69 22.61256424 70 23.99460212 Total CPU time for UHF = 6.848 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.070 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.192823 | 5.246980 | | 2 | 0.339290 | 9.232554 | | 3 | 0.433238 | 11.788998 | | 4 | 0.489542 | 13.321124 | | 5 | 0.523082 | 14.233798 | | 6 | 0.523082 | 14.233798 | | 7 | 0.560672 | 15.256657 | | 8 | 0.617214 | 16.795251 | | 9 | 0.623835 | 16.975415 | | 10 | 0.623835 | 16.975415 | | 11 | 0.748250 | 20.360911 | | 12 | 0.808864 | 22.010299 | | 13 | 0.818869 | 22.282573 | | 14 | 0.818869 | 22.282573 | | 15 | 0.856843 | 23.315892 | | 16 | 0.856843 | 23.315892 | | 17 | 1.125070 | 30.614726 | | 18 | 1.157349 | 31.493062 | | 19 | 1.232751 | 33.544861 | | 20 | 1.281864 | 34.881283 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -1.708877 2.920260 0.660544 3 0.000000 -0.000000 -0.071306 0.005085 0.001469 4 -0.000000 0.000000 0.000000 0.000000 0.000000 5 -0.000000 -0.000000 0.000000 0.000000 0.000000 6 -0.000000 0.000000 0.000000 0.000000 0.000000 7 -0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.376897 0.142051 0.058451 9 -0.546711 -1.247162 0.000000 1.854306 0.771187 10 1.247162 -0.546711 -0.000000 1.854306 0.771187 11 -0.000000 -0.000000 -0.314423 0.098862 0.049316 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 -0.001639 0.072498 -0.000000 0.005259 0.002871 14 -0.072498 -0.001639 -0.000000 0.005259 0.002871 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 -0.091362 0.008347 0.006440 19 0.000000 -0.000000 0.069691 0.004857 0.003992 20 0.000000 -0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 5.246980 eV f = 0.0000 = 1.3187 ------------------------------------------------------------- 1A -> 2A = 0.663559 1A -> 4A = 0.236335 1B -> 2B = -0.663559 1B -> 4B = 0.236335 ------------------------------------------------------------- Excitation n. 2: 9.232554 eV f = 0.6605 = 0.0862 ------------------------------------------------------------- 1A -> 2A = 0.679525 1A -> 3A = 0.181853 1B -> 2B = 0.679525 1B -> 3B = -0.181853 ------------------------------------------------------------- Excitation n. 3: 11.788998 eV f = 0.0015 = 1.7211 ------------------------------------------------------------- 1A -> 2A = 0.188664 1A -> 3A = -0.675582 1B -> 2B = 0.188664 1B -> 3B = 0.675582 ------------------------------------------------------------- Excitation n. 4: 13.321124 eV f = 0.0000 = 0.7027 ------------------------------------------------------------- 1A -> 2A = 0.100052 1A -> 3A = 0.669158 1A -> 4A = -0.198801 1B -> 2B = -0.100052 1B -> 3B = 0.669158 1B -> 4B = -0.198801 ------------------------------------------------------------- Excitation n. 5: 14.233798 eV f = 0.0000 = 1.7728 ------------------------------------------------------------- 1A -> 5A = 0.276831 1A -> 6A = 0.646206 1B -> 5B = 0.685728 1B -> 6B = -0.154902 ------------------------------------------------------------- Excitation n. 6: 14.233798 eV f = 0.0000 = 1.7728 ------------------------------------------------------------- 1A -> 5A = -0.646206 1A -> 6A = 0.276831 1B -> 5B = -0.154902 1B -> 6B = -0.685728 ------------------------------------------------------------- Excitation n. 7: 15.256657 eV f = 0.0000 = 1.2983 ------------------------------------------------------------- 1A -> 2A = -0.220818 1A -> 3A = 0.224779 1A -> 4A = 0.628634 1B -> 2B = 0.220818 1B -> 3B = 0.224779 1B -> 4B = 0.628634 ------------------------------------------------------------- Excitation n. 8: 16.795251 eV f = 0.0585 = 0.2292 ------------------------------------------------------------- 1A -> 4A = -0.701475 1B -> 4B = 0.701475 ------------------------------------------------------------- Excitation n. 9: 16.975415 eV f = 0.7712 = 0.2655 ------------------------------------------------------------- 1A -> 5A = -0.361164 1A -> 6A = -0.599054 1B -> 5B = 0.697015 ------------------------------------------------------------- Excitation n. 10: 16.975415 eV f = 0.7712 = 0.2655 ------------------------------------------------------------- 1A -> 5A = -0.599054 1A -> 6A = 0.361164 1B -> 6B = 0.697015 ------------------------------------------------------------- Excitation n. 11: 20.360911 eV f = 0.0493 = 1.7584 ------------------------------------------------------------- 1A -> 7A = -0.695020 1B -> 7B = -0.695020 ------------------------------------------------------------- Excitation n. 12: 22.010299 eV f = 0.0000 = 0.2230 ------------------------------------------------------------- 1A -> 7A = -0.701153 1B -> 7B = 0.701153 ------------------------------------------------------------- Excitation n. 13: 22.282573 eV f = 0.0029 = 1.7332 ------------------------------------------------------------- 1A -> 8A = -0.697284 1B -> 8B = 0.698228 ------------------------------------------------------------- Excitation n. 14: 22.282573 eV f = 0.0029 = 1.7332 ------------------------------------------------------------- 1A -> 9A = -0.697284 1B -> 9B = -0.698228 ------------------------------------------------------------- Excitation n. 15: 23.315892 eV f = 0.0000 = 0.2280 ------------------------------------------------------------- 1A -> 8A = -0.698472 1B -> 8B = -0.701248 ------------------------------------------------------------- Excitation n. 16: 23.315892 eV f = 0.0000 = 0.2280 ------------------------------------------------------------- 1A -> 9A = 0.698472 1B -> 9B = -0.701248 ------------------------------------------------------------- Excitation n. 17: 30.614726 eV f = 0.0000 = 1.7611 ------------------------------------------------------------- 1A -> 10A = 0.693925 1B -> 10B = 0.693925 ------------------------------------------------------------- Excitation n. 18: 31.493062 eV f = 0.0064 = 0.2838 ------------------------------------------------------------- 1A -> 10A = 0.694521 1A -> 11A = -0.109912 1B -> 10B = -0.694521 1B -> 11B = 0.109912 ------------------------------------------------------------- Excitation n. 19: 33.544861 eV f = 0.0040 = 1.5800 ------------------------------------------------------------- 1A -> 10A = -0.106614 1A -> 11A = -0.692397 1B -> 10B = 0.106614 1B -> 11B = 0.692397 ------------------------------------------------------------- Excitation n. 20: 34.881283 eV f = 0.0000 = 0.8597 ------------------------------------------------------------- 1A -> 11A = 0.649996 1A -> 12A = -0.261573 1B -> 11B = 0.649996 1B -> 12B = -0.261573 Thomas-Reiche-Kuhn sum rule = 2.328326 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 23.071 seconds