------------------------- TD-DFT/TDA EXCITED STATES ------------------------- the weight of the individual excitations are printed if larger than 1.0e-02 UHF/UKS reference: multiplicity estimated based on rounded value, RELEVANCE IS LIMITED! STATE 1: E= 0.074236 au 2.020 eV 16293.0 cm**-1 = 2.130988 Mult 3 319b -> 321b : 0.047456 (c= 0.21784446) 319b -> 322b : 0.029937 (c= -0.17302418) 320b -> 321b : 0.789906 (c= 0.88876635) 320b -> 322b : 0.079340 (c= 0.28167303) STATE 2: E= 0.076213 au 2.074 eV 16726.9 cm**-1 = 2.133294 Mult 3 318b -> 322b : 0.010071 (c= -0.10035330) 319b -> 321b : 0.034348 (c= -0.18533330) 319b -> 322b : 0.053009 (c= -0.23023776) 320b -> 321b : 0.078675 (c= -0.28049013) 320b -> 322b : 0.776416 (c= 0.88114471) STATE 3: E= 0.082446 au 2.243 eV 18094.9 cm**-1 = 2.122709 Mult 3 319b -> 321b : 0.888899 (c= -0.94281429) 320b -> 321b : 0.079853 (c= 0.28258238) 320b -> 322b : 0.015951 (c= -0.12629594) STATE 4: E= 0.083909 au 2.283 eV 18415.8 cm**-1 = 2.120835 Mult 3 319b -> 322b : 0.886729 (c= 0.94166269) 320b -> 321b : 0.012154 (c= 0.11024459) 320b -> 322b : 0.085629 (c= 0.29262457) ------------------------------------------ NATURAL TRANSITION ORBITALS FOR STATE 1 ------------------------------------------ Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Natural Transition Orbitals were saved in OrcaRun.s1.nto Threshold for printing occupation numbers 0.000100 E= 0.074236 au 2.020 eV 16293.0 cm**-1 322a -> 323a : n= 0.00452519 321a -> 324a : n= 0.00091285 320a -> 325a : n= 0.00039818 319a -> 326a : n= 0.00015917 318a -> 327a : n= 0.00010532 320b -> 321b : n= 0.92203505 319b -> 322b : n= 0.06816734 318b -> 323b : n= 0.00067440 317b -> 324b : n= 0.00042274 316b -> 325b : n= 0.00031516 315b -> 326b : n= 0.00021295 314b -> 327b : n= 0.00016953 313b -> 328b : n= 0.00015698 312b -> 329b : n= 0.00011927 311b -> 330b : n= 0.00010318 ------------------------------------------ NATURAL TRANSITION ORBITALS FOR STATE 2 ------------------------------------------ Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Natural Transition Orbitals were saved in OrcaRun.s2.nto Threshold for printing occupation numbers 0.000100 E= 0.076213 au 2.074 eV 16726.9 cm**-1 322a -> 323a : n= 0.00805734 321a -> 324a : n= 0.00296311 320a -> 325a : n= 0.00042140 319a -> 326a : n= 0.00021392 318a -> 327a : n= 0.00011752 320b -> 321b : n= 0.91092056 319b -> 322b : n= 0.07308759 318b -> 323b : n= 0.00061393 317b -> 324b : n= 0.00043101 316b -> 325b : n= 0.00035115 315b -> 326b : n= 0.00029145 314b -> 327b : n= 0.00023478 313b -> 328b : n= 0.00014444 312b -> 329b : n= 0.00014191 311b -> 330b : n= 0.00010720 ------------------------------------------ NATURAL TRANSITION ORBITALS FOR STATE 3 ------------------------------------------ Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Natural Transition Orbitals were saved in OrcaRun.s3.nto Threshold for printing occupation numbers 0.000100 E= 0.082446 au 2.243 eV 18094.9 cm**-1 322a -> 323a : n= 0.00145088 321a -> 324a : n= 0.00069130 320a -> 325a : n= 0.00012425 320b -> 321b : n= 0.97974762 319b -> 322b : n= 0.01675734 318b -> 323b : n= 0.00037262 317b -> 324b : n= 0.00012243 ------------------------------------------ NATURAL TRANSITION ORBITALS FOR STATE 4 ------------------------------------------ Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Natural Transition Orbitals were saved in OrcaRun.s4.nto Threshold for printing occupation numbers 0.000100 E= 0.083909 au 2.283 eV 18415.8 cm**-1 322a -> 323a : n= 0.00140191 321a -> 324a : n= 0.00052014 320a -> 325a : n= 0.00012687 320b -> 321b : n= 0.98318412 319b -> 322b : n= 0.01369957 318b -> 323b : n= 0.00033006 317b -> 324b : n= 0.00010867