
---------------------
TD-DFT EXCITED STATES
---------------------

the weight of the individual excitations are printed if larger than 1.0e-02

UHF/UKS reference: multiplicity estimated based on rounded <S**2> value, RELEVANCE IS LIMITED!

STATE  1:  E=   0.021089 au      0.574 eV     4628.5 cm**-1 <S**2> =   3.837290 Mult 4
    96b -> 106b  :     0.032076
    97b -> 105b  :     0.019539
    97b -> 106b  :     0.114186
   100b -> 106b  :     0.011707
   102b -> 105b  :     0.024276
   102b -> 106b  :     0.149507
   103b -> 105b  :     0.074987
   103b -> 106b  :     0.507601

STATE  2:  E=   0.038097 au      1.037 eV     8361.4 cm**-1 <S**2> =   3.889200 Mult 4
   106a -> 107a  :     0.020991
    96b -> 105b  :     0.020164
    97b -> 105b  :     0.086284
    97b -> 106b  :     0.013542
    97b -> 109b  :     0.012788
   102b -> 105b  :     0.144269
   102b -> 106b  :     0.022713
   102b -> 109b  :     0.011857
   103b -> 105b  :     0.483236
   103b -> 106b  :     0.069720
   103b -> 109b  :     0.042959

STATE  3:  E=   0.060950 au      1.659 eV    13376.9 cm**-1 <S**2> =   3.952428 Mult 4
    80a -> 107a  :     0.013284
   104a -> 107a  :     0.014665
   106a -> 107a  :     0.763403
   106a -> 108a  :     0.115324
   103b -> 105b  :     0.013142

STATE  4:  E=   0.068632 au      1.868 eV    15063.0 cm**-1 <S**2> =   5.540152 Mult 4
    97a -> 107a  :     0.022203
   102a -> 107a  :     0.022929
   103a -> 107a  :     0.083440
   104a -> 108a  :     0.079293
   105a -> 108a  :     0.226105
    95b -> 104b  :     0.014242
    97b -> 108b  :     0.025322
   100b -> 104b  :     0.029004
   102b -> 104b  :     0.076233
   102b -> 108b  :     0.029599
   103b -> 104b  :     0.123115
   103b -> 108b  :     0.102434
   103b -> 109b  :     0.011641

STATE  5:  E=   0.070137 au      1.909 eV    15393.2 cm**-1 <S**2> =   4.897081 Mult 4
    97a -> 107a  :     0.018878
   103a -> 107a  :     0.073681
   104a -> 107a  :     0.016969
   104a -> 108a  :     0.031866
   105a -> 107a  :     0.114620
   105a -> 108a  :     0.283044
    97b -> 107b  :     0.027216
   100b -> 104b  :     0.013929
   101b -> 104b  :     0.031007
   102b -> 107b  :     0.041778
   102b -> 108b  :     0.010078
   103b -> 104b  :     0.017720
   103b -> 107b  :     0.131947
   103b -> 108b  :     0.033222

STATE  6:  E=   0.073171 au      1.991 eV    16059.2 cm**-1 <S**2> =   4.558699 Mult 4
   103a -> 107a  :     0.012617
   104a -> 107a  :     0.057236
   104a -> 108a  :     0.017073
   105a -> 107a  :     0.398362
   105a -> 108a  :     0.101953
   106a -> 108a  :     0.027633
    97b -> 107b  :     0.016587
    97b -> 108b  :     0.012813
   100b -> 104b  :     0.022063
   101b -> 104b  :     0.035298
   102b -> 107b  :     0.021980
   102b -> 108b  :     0.012544
   102b -> 109b  :     0.010307
   103b -> 107b  :     0.074997
   103b -> 108b  :     0.040947
   103b -> 109b  :     0.030760

STATE  7:  E=   0.075839 au      2.064 eV    16644.7 cm**-1 <S**2> =   3.948367 Mult 4
   104a -> 107a  :     0.040079
   105a -> 107a  :     0.270921
   105a -> 108a  :     0.020673
    96b -> 107b  :     0.016724
    97b -> 107b  :     0.070790
   102b -> 107b  :     0.103088
   103b -> 107b  :     0.352242
   103b -> 109b  :     0.020734

STATE  8:  E=   0.084198 au      2.291 eV    18479.2 cm**-1 <S**2> =   5.626039 Mult 4
    95a -> 107a  :     0.012462
    97a -> 107a  :     0.013108
    99a -> 108a  :     0.022905
   102a -> 108a  :     0.017615
   103a -> 108a  :     0.218714
   105a -> 108a  :     0.016349
   106a -> 108a  :     0.018275
    95b -> 104b  :     0.051540
    97b -> 104b  :     0.012829
    97b -> 108b  :     0.011743
   101b -> 104b  :     0.019283
   102b -> 104b  :     0.107977
   102b -> 108b  :     0.034620
   103b -> 104b  :     0.154772
   103b -> 108b  :     0.104475
   103b -> 109b  :     0.022270



------------------------------------
TD-DFT/TDA EXCITED STATES (SINGLETS)
------------------------------------

the weight of the individual excitations are printed if larger than 1.0e-02

STATE  1:  E=   0.106694 au      2.903 eV    23416.7 cm**-1 <S**2> =   0.000000 Mult 1
   172a -> 173a  :     0.968179 (c=  0.98396111)

STATE  2:  E=   0.118479 au      3.224 eV    26003.1 cm**-1 <S**2> =   0.000000 Mult 1
   172a -> 174a  :     0.958435 (c=  0.97899710)

STATE  3:  E=   0.129344 au      3.520 eV    28387.7 cm**-1 <S**2> =   0.000000 Mult 1
   163a -> 175a  :     0.030092 (c=  0.17347005)
   164a -> 175a  :     0.018912 (c=  0.13752246)
   169a -> 175a  :     0.017240 (c= -0.13130272)
   171a -> 173a  :     0.016552 (c=  0.12865416)
   171a -> 175a  :     0.084592 (c= -0.29084619)
   172a -> 175a  :     0.782863 (c=  0.88479535)

STATE  4:  E=   0.131546 au      3.580 eV    28871.0 cm**-1 <S**2> =   0.000000 Mult 1
   171a -> 173a  :     0.955557 (c=  0.97752584)
   172a -> 175a  :     0.021411 (c= -0.14632484)

STATE  5:  E=   0.137013 au      3.728 eV    30070.8 cm**-1 <S**2> =   0.000000 Mult 1
   168a -> 173a  :     0.019811 (c=  0.14075295)
   170a -> 173a  :     0.234841 (c= -0.48460377)
   171a -> 173a  :     0.011215 (c=  0.10590270)
   171a -> 174a  :     0.027923 (c=  0.16710315)
   171a -> 175a  :     0.564343 (c=  0.75122796)
   172a -> 175a  :     0.054702 (c=  0.23388380)

STATE  6:  E=   0.138078 au      3.757 eV    30304.5 cm**-1 <S**2> =   0.000000 Mult 1
   167a -> 173a  :     0.013740 (c=  0.11721854)
   168a -> 173a  :     0.037788 (c= -0.19439224)
   170a -> 173a  :     0.631555 (c=  0.79470404)
   171a -> 174a  :     0.012312 (c=  0.11095892)
   171a -> 175a  :     0.216887 (c=  0.46571098)
   172a -> 175a  :     0.016782 (c=  0.12954657)
   172a -> 177a  :     0.025262 (c= -0.15893888)

STATE  7:  E=   0.143131 au      3.895 eV    31413.6 cm**-1 <S**2> =   0.000000 Mult 1
   169a -> 173a  :     0.048349 (c=  0.21988299)
   171a -> 174a  :     0.894233 (c=  0.94563894)
   171a -> 175a  :     0.039767 (c= -0.19941782)

STATE  8:  E=   0.146008 au      3.973 eV    32045.0 cm**-1 <S**2> =   0.000000 Mult 1
   166a -> 173a  :     0.029004 (c= -0.17030481)
   169a -> 173a  :     0.853274 (c= -0.92372833)
   170a -> 174a  :     0.038306 (c=  0.19571995)
   171a -> 174a  :     0.045473 (c=  0.21324361)


                  ********************************
                  * Entering triplet calculation *
                  ********************************

------------------------
DAVIDSON-DIAGONALIZATION
------------------------

Dimension of the eigenvalue problem            ... 166140
Number of roots to be determined               ...     64
Maximum size of the expansion space            ...    640
Maximum number of iterations                   ...    100
Convergence tolerance for the residual         ...    1.000e-06
Convergence tolerance for the energies         ...    1.000e-06
Orthogonality tolerance                        ...    1.000e-14
Level Shift                                    ...    0.000e+00
Constructing the preconditioner                ... o.k.
Building the initial guess                     ... o.k.
Number of trial vectors determined             ...    512


                       ****Iteration    0****
   Time for iteration     :  TOTAL=841.7 TRAFO=12.1 RIJ=0.0 COSX=700.1 XC=126.4
   Size of expansion space: 192
   Lowest Energy          :     0.089815951917
   Maximum Energy change  :     0.220163562821 (vector 63)
   Maximum residual norm  :     0.004282767992

                       ****Iteration    1****
   Time for iteration     :  TOTAL=230.1 TRAFO=3.5 RIJ=0.0 COSX=188.5 XC=37.1
   Size of expansion space: 256
   Lowest Energy          :     0.088176120241
   Maximum Energy change  :     0.007419253296 (vector 7)
   Maximum residual norm  :     0.000207889008

                       ****Iteration    2****
   Time for iteration     :  TOTAL=221.0 TRAFO=3.6 RIJ=0.0 COSX=179.4 XC=37.1
   Size of expansion space: 320
   Lowest Energy          :     0.088164306251
   Maximum Energy change  :     0.002242918232 (vector 63)
   Maximum residual norm  :     0.000070534928

                       ****Iteration    3****
   Time for iteration     :  TOTAL=192.8 TRAFO=3.3 COSX=155.9 XC=32.8
   Size of expansion space: 384
   Lowest Energy          :     0.088164223907
   Maximum Energy change  :     0.000269560708 (vector 63)
   Maximum residual norm  :     0.000003814827

                       ****Iteration    4****
   Time for iteration     :  TOTAL=189.2 TRAFO=3.1 RIJ=0.0 COSX=152.6 XC=32.7
   Size of expansion space: 448
   Lowest Energy          :     0.088164223318
   Maximum Energy change  :     0.000009621939 (vector 63)
   Maximum residual norm  :     0.000000102578

      *** CONVERGENCE OF RESIDUAL NORM REACHED ***

Storing the converged CI vectors               ... tddft.cis3

                 *** DAVIDSON DONE ***

------------------------------------
TD-DFT/TDA EXCITED STATES (TRIPLETS)
------------------------------------

the weight of the individual excitations are printed if larger than 1.0e-02

STATE 65:  E=   0.088164 au      2.399 eV    19349.8 cm**-1 <S**2> =   2.000000 Mult 3
   167a -> 174a  :     0.026829 (c= -0.16379637)
   172a -> 173a  :     0.933518 (c=  0.96618757)
   172a -> 176a  :     0.010825 (c= -0.10404294)

STATE 66:  E=   0.101294 au      2.756 eV    22231.5 cm**-1 <S**2> =   2.000000 Mult 3
   165a -> 174a  :     0.020674 (c= -0.14378575)
   167a -> 173a  :     0.086596 (c=  0.29427190)
   170a -> 173a  :     0.145933 (c= -0.38201175)
   172a -> 174a  :     0.658009 (c= -0.81117737)
   172a -> 177a  :     0.018090 (c=  0.13449996)

STATE 67:  E=   0.110100 au      2.996 eV    24164.1 cm**-1 <S**2> =   2.000000 Mult 3
   169a -> 175a  :     0.018082 (c= -0.13446895)
   170a -> 173a  :     0.621520 (c= -0.78836569)
   170a -> 176a  :     0.047156 (c=  0.21715499)
   172a -> 174a  :     0.159267 (c=  0.39908222)
   172a -> 175a  :     0.080120 (c=  0.28305524)

STATE 68:  E=   0.111513 au      3.034 eV    24474.2 cm**-1 <S**2> =   2.000000 Mult 3
   163a -> 175a  :     0.055340 (c= -0.23524426)
   164a -> 175a  :     0.038104 (c= -0.19520144)
   166a -> 175a  :     0.022262 (c= -0.14920494)
   169a -> 175a  :     0.127353 (c=  0.35686561)
   170a -> 173a  :     0.079535 (c= -0.28201993)
   171a -> 175a  :     0.020075 (c=  0.14168703)
   172a -> 174a  :     0.035975 (c=  0.18967200)
   172a -> 175a  :     0.558670 (c= -0.74744257)

STATE 69:  E=   0.122586 au      3.336 eV    26904.5 cm**-1 <S**2> =   2.000000 Mult 3
   160a -> 175a  :     0.013734 (c= -0.11719088)
   161a -> 175a  :     0.013712 (c=  0.11709770)
   165a -> 174a  :     0.038821 (c=  0.19703007)
   166a -> 175a  :     0.024385 (c= -0.15615851)
   168a -> 173a  :     0.118208 (c= -0.34381328)
   169a -> 175a  :     0.099753 (c= -0.31583708)
   171a -> 173a  :     0.042852 (c= -0.20700739)
   171a -> 175a  :     0.540773 (c=  0.73537300)

STATE 70:  E=   0.123463 au      3.360 eV    27097.0 cm**-1 <S**2> =   2.000000 Mult 3
   164a -> 174a  :     0.010219 (c= -0.10108679)
   165a -> 173a  :     0.045678 (c= -0.21372396)
   165a -> 174a  :     0.102536 (c= -0.32021169)
   166a -> 175a  :     0.022961 (c= -0.15152748)
   167a -> 173a  :     0.017351 (c=  0.13172155)
   167a -> 174a  :     0.017540 (c=  0.13243866)
   167a -> 176a  :     0.014125 (c=  0.11884706)
   168a -> 173a  :     0.350609 (c=  0.59212258)
   168a -> 174a  :     0.052507 (c=  0.22914432)
   168a -> 176a  :     0.014661 (c=  0.12108421)
   169a -> 175a  :     0.046583 (c= -0.21582990)
   170a -> 174a  :     0.010547 (c= -0.10269688)
   171a -> 173a  :     0.050963 (c=  0.22574942)
   171a -> 174a  :     0.016755 (c=  0.12944276)
   171a -> 175a  :     0.107367 (c=  0.32766939)
   172a -> 177a  :     0.010730 (c= -0.10358751)

STATE 71:  E=   0.124429 au      3.386 eV    27309.1 cm**-1 <S**2> =   2.000000 Mult 3
   165a -> 173a  :     0.192918 (c= -0.43922439)
   165a -> 174a  :     0.026680 (c=  0.16333886)
   165a -> 176a  :     0.033641 (c= -0.18341387)
   167a -> 174a  :     0.087840 (c=  0.29637735)
   168a -> 173a  :     0.073064 (c= -0.27030392)
   168a -> 174a  :     0.304801 (c=  0.55208745)
   170a -> 174a  :     0.052145 (c= -0.22835236)
   171a -> 174a  :     0.022915 (c=  0.15137803)
   171a -> 175a  :     0.035027 (c= -0.18715590)
   172a -> 176a  :     0.062910 (c= -0.25081918)

STATE 72:  E=   0.124977 au      3.401 eV    27429.3 cm**-1 <S**2> =   2.000000 Mult 3
   166a -> 175a  :     0.384934 (c= -0.62043039)
   169a -> 175a  :     0.315927 (c= -0.56207403)
   171a -> 175a  :     0.157568 (c= -0.39694774)
   172a -> 175a  :     0.039582 (c= -0.19895132)

------------------------------
TD-DFT/TDA SPIN-ORBIT COUPLING
------------------------------

Calculating the spin-orbit integrals:


TOTAL RUN TIME: 1 hour 23 minutes and 12 seconds
