40 0.0063 0.2427 0.0000 0.0590 0.0105 38 -> 46 -0.20998 41...

1

****************************************** Gaussian 09: AM64L-G09RevA.02 11-Jun-2009 18-Jan-2013 ****************************************** ---------------- #t zindo(nst=80) ---------------- ------------------------------------------------ Terphenyl, C2h symmetry [B3LYP/6-31+G(d,p) geom] ------------------------------------------------

--------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.425551 2 6 0 0.000000 0.000000 -1.425551 3 6 0 0.000000 1.202083 0.696687 4 6 0 0.000000 -1.202083 0.696687 5 6 0 0.000000 1.202083 -0.696687 6 6 0 0.000000 -1.202083 -0.696687 7 6 0 0.000000 0.000000 2.911168 8 6 0 0.000000 0.000000 -2.911168 9 6 0 -0.766736 -0.931240 3.634537 10 6 0 -0.766736 -0.931240 -3.634537 11 6 0 0.766736 0.931240 3.634537 12 6 0 0.766736 0.931240 -3.634537 13 6 0 -0.766399 -0.932209 5.030331 14 6 0 -0.766399 -0.932209 -5.030331 15 6 0 0.766399 0.932209 5.030331 16 6 0 0.766399 0.932209 -5.030331 17 6 0 0.000000 0.000000 5.735285 18 6 0 0.000000 0.000000 -5.735285 19 1 0 -0.035660 2.149379 1.226830 20 1 0 0.035660 -2.149379 1.226830 21 1 0 -0.035660 2.149379 -1.226830 22 1 0 0.035660 -2.149379 -1.226830 23 1 0 -1.386909 -1.643833 3.098590 24 1 0 -1.386909 -1.643833 -3.098590 25 1 0 1.386909 1.643833 3.098590 26 1 0 1.386909 1.643833 -3.098590 27 1 0 -1.373198 -1.655966 5.567253 28 1 0 -1.373198 -1.655966 -5.567253 29 1 0 1.373198 1.655966 5.567253 30 1 0 1.373198 1.655966 -5.567253 31 1 0 0.000000 0.000000 6.821365 32 1 0 0.000000 0.000000 -6.821365 --------------------------------------------------------------------- *********************************************************************** Excited states from <AA,BB:AA,BB> singles matrix: *********************************************************************** Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -3.1053 9.6429 0.9934 2 -0.0068 -0.3507 0.0000 0.1230 0.0130 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.1950 0.1495 0.0000 0.0604 0.0066 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1495 0.0223 0.0029 7 -0.7767 0.9210 0.0000 1.4515 0.1975 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -3.3060 10.9299 1.5195 10 0.0000 0.0000 0.0000 0.0000 0.0000 11 1.4312 2.4253 0.0000 7.9302 1.1176 12 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.3774 0.2297 0.0000 0.1952 0.0286 14 0.0000 0.0000 -0.0881 0.0078 0.0011 15 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0000 1.1363 1.2913 0.2015 18 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.6701 0.9051 0.0000 1.2682 0.2011 20 0.0000 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.2742 -0.4161 0.0000 0.2483 0.0403 23 -0.8814 -1.1173 0.0000 2.0254 0.3319 24 0.0000 0.0000 0.0000 0.0000 0.0000 25 0.0000 0.0000 -0.9214 0.8490 0.1399 26 0.0000 0.0000 -0.4710 0.2218 0.0370 27 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0000 0.0000 -0.3433 0.1179 0.0197 29 0.0000 0.0000 0.0000 0.0000 0.0000 30 -0.1258 -0.4259 0.0000 0.1972 0.0334 31 0.0000 0.0000 0.0000 0.0000 0.0000 32 0.0000 0.0000 0.1810 0.0328 0.0056 33 0.0000 0.0000 0.0000 0.0000 0.0000 34 0.0000 0.0000 0.0000 0.0000 0.0000 35 0.0000 0.0000 -0.1928 0.0372 0.0064 36 0.2492 1.0912 0.0000 1.2528 0.2168 37 0.0000 0.0000 0.1345 0.0181 0.0031 38 0.0000 0.0000 0.0000 0.0000 0.0000 39 -0.1645 0.0659 0.0000 0.0314 0.0056

40 0.0063 0.2427 0.0000 0.0590 0.0105 41 0.0000 0.0000 0.0000 0.0000 0.0000 42 0.0000 0.0000 0.0552 0.0030 0.0006 43 0.0000 0.0000 0.0000 0.0000 0.0000 44 0.0000 0.0000 0.0000 0.0000 0.0000 45 0.0000 0.0000 0.0689 0.0047 0.0009 46 0.0000 0.0000 0.0000 0.0000 0.0000 47 0.0000 0.0000 0.0000 0.0000 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 49 -0.0421 -0.0265 0.0000 0.0025 0.0005 50 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.0000 0.0000 0.0000 0.0000 0.0000 52 0.0000 0.0000 -0.0261 0.0007 0.0001 53 0.0000 0.0000 0.0000 0.0000 0.0000 54 -0.0217 -0.0804 0.0000 0.0069 0.0013 55 0.0000 0.0000 0.0000 0.0000 0.0000 56 0.0000 0.0000 -0.1140 0.0130 0.0024 57 0.0000 0.0000 0.0000 0.0000 0.0000 58 0.0000 0.0000 0.0034 0.0000 0.0000 59 -0.1035 -0.1176 0.0000 0.0245 0.0046 60 0.0000 0.0000 0.0000 0.0000 0.0000 61 0.0000 0.0000 -0.1358 0.0184 0.0035 62 0.0000 0.0000 0.0000 0.0000 0.0000 63 0.0703 0.3957 0.0000 0.1616 0.0308 64 -0.0379 -0.1513 0.0000 0.0243 0.0048 65 0.0000 0.0000 0.0000 0.0000 0.0000 66 0.0000 0.0000 0.0000 0.0000 0.0000 67 0.1165 0.4142 0.0000 0.1852 0.0365 68 0.0000 0.0000 0.0000 0.0000 0.0000 69 0.0000 0.0000 -0.0100 0.0001 0.0000 70 -0.1246 -0.1573 0.0000 0.0403 0.0080 71 0.0000 0.0000 -0.2124 0.0451 0.0090 72 0.0000 0.0000 0.0000 0.0000 0.0000 73 0.0000 0.0000 0.0000 0.0000 0.0000 74 0.1661 0.2540 0.0000 0.0921 0.0185 75 0.0000 0.0000 0.0000 0.0000 0.0000 76 -0.4348 0.1629 0.0000 0.2156 0.0452 77 0.0000 0.0000 -0.0633 0.0040 0.0008 78 0.0000 0.0000 0.0000 0.0000 0.0000 79 0.0000 0.0000 0.0889 0.0079 0.0017 80 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: ================================================================ The notation [ i,-j ] indicates promotion of an electron from the i'th highest occupied to the j'th lowest unoccupied MO /js-l ================================================================ Excited State 1: Singlet-AU 33.91559 1000/cm 294.85 nm f=0.9934 42 -> 46 0.17034 43 -> 44 0.66157 88% [ 1,-1 ] Excited State 2: Singlet-BU 34.70199 1000/cm 288.17 nm f=0.0130 38 -> 45 0.12255 38 -> 48 0.13267 39 -> 44 0.25946 13% [ 5,-1 ] 39 -> 49 0.16392 41 -> 44 0.25963 13% [ 3,-1 ] 43 -> 45 0.44037 39% [ 1,-2 ] 43 -> 48 0.31054 19% [ 1,-5 ] Excited State 3: Singlet-BG 36.06345 1000/cm 277.29 nm f=0.0000 38 -> 47 -0.15035 39 -> 46 0.16458 40 -> 44 0.29344 17% [ 4,-1 ] 40 -> 49 -0.15553 41 -> 46 -0.24449 12% [ 3,-3 ] 42 -> 45 -0.23247 11% [ 2,-2 ] 42 -> 48 0.24446 12% [ 2,-5 ] 43 -> 47 0.40638 33% [ 1,-4 ] Excited State 4: Singlet-BU 36.09087 1000/cm 277.08 nm f=0.0066 38 -> 45 0.12673 39 -> 44 0.20618 40 -> 46 0.28983 17% [ 4,-3 ] 41 -> 44 -0.20772 41 -> 49 0.14371 42 -> 47 0.33321 22% [ 2,-4 ] 43 -> 45 -0.20164 43 -> 48 0.35902 26% [ 1,-5 ] Excited State 5: Singlet-AG 39.60261 1000/cm 252.51 nm f=0.0000 39 -> 47 -0.10683 40 -> 45 0.12612 40 -> 48 -0.13675 41 -> 47 0.15262 42 -> 44 0.35655 25% [ 2,-1 ] 42 -> 49 -0.12152 43 -> 46 0.51138 52% [ 1,-3 ] Excited State 6: Singlet-AU 42.63444 1000/cm 234.55 nm f=0.0029 38 -> 44 0.19107 39 -> 45 -0.25920 13% [ 5,-2 ] 40 -> 47 0.25291 13% [ 4,-4 ] 41 -> 48 -0.25884 13% [ 3,-5 ] 42 -> 46 -0.28340 16% [ 2,-3 ] 43 -> 49 0.39935 32% [ 1,-6 ] Excited State 7: Singlet-BU 44.79763 1000/cm 223.23 nm f=0.1975 39 -> 44 0.48342 47% [ 5,-1 ] 40 -> 46 0.13678 41 -> 44 0.15549 41 -> 49 0.13689 43 -> 45 -0.16308 43 -> 48 -0.36274 26% [ 1,-5 ] 43 -> 50 0.10999 Excited State 8: Singlet-AG 45.67758 1000/cm 218.92 nm f=0.0000

38 -> 46 -0.20998 40 -> 48 -0.10002 41 -> 47 0.11644 42 -> 44 0.45527 41% [ 2,-1 ] 42 -> 49 0.14761 43 -> 46 -0.40548 33% [ 1,-3 ] Excited State 9: Singlet-AU 45.76791 1000/cm 218.49 nm f=1.5195 39 -> 45 0.17621 39 -> 48 0.38220 29% [ 5,-5 ] 40 -> 47 0.31959 20% [ 4,-4 ] 41 -> 45 0.42093 35% [ 3,-2 ] 43 -> 44 0.10857 Excited State 10: Singlet-BG 46.01471 1000/cm 217.32 nm f=0.0000 39 -> 46 -0.17195 40 -> 44 -0.40949 34% [ 4,-1 ] 41 -> 46 0.23656 11% [ 3,-3 ] 42 -> 48 0.10900 43 -> 47 0.44222 39% [ 1,-4 ] Excited State 11: Singlet-BU 46.39621 1000/cm 215.54 nm f=1.1176 40 -> 46 -0.24577 12% [ 4,-3 ] 41 -> 44 0.42803 37% [ 3,-1 ] 43 -> 45 -0.40764 33% [ 1,-2 ] 43 -> 48 0.19267 Excited State 12: Singlet-AG 47.34795 1000/cm 211.20 nm f=0.0000 39 -> 47 -0.21389 40 -> 45 0.27803 15% [ 4,-2 ] 40 -> 48 -0.27943 16% [ 4,-5 ] 41 -> 47 0.33116 22% [ 3,-4 ] 42 -> 44 -0.30514 19% [ 2,-1 ] 42 -> 49 -0.18202 43 -> 46 -0.10570 43 -> 52 0.14776 Excited State 13: Singlet-BU 48.25613 1000/cm 207.23 nm f=0.0286 38 -> 54 -0.10641 39 -> 44 -0.10349 42 -> 51 -0.20413 43 -> 50 0.62134 77% [ 1,-7 ] 43 -> 54 -0.11073 Excited State 14: Singlet-AU 48.46745 1000/cm 206.32 nm f=0.0011 38 -> 44 -0.36484 27% [ 6,-1 ] 39 -> 45 0.17235 40 -> 47 -0.11438 41 -> 48 0.16939 43 -> 49 0.48485 47% [ 1,-6 ] Excited State 15: Singlet-BG 49.73454 1000/cm 201.07 nm f=0.0000 42 -> 50 -0.28460 16% [ 2,-7 ] 42 -> 54 -0.12042 43 -> 51 0.57136 65% [ 1,-8 ] 43 -> 56 0.16828 Excited State 16: Singlet-BG 51.28393 1000/cm 194.99 nm f=0.0000 42 -> 45 0.54396 59% [ 2,-2 ] 42 -> 48 0.40397 33% [ 2,-5 ] 43 -> 51 -0.10491 Excited State 17: Singlet-AU 51.3783 1000/cm 194.63 nm f=0.2015 38 -> 44 0.35693 25% [ 6,-1 ] 39 -> 45 0.25991 14% [ 5,-2 ] 40 -> 47 -0.23600 11% [ 4,-4 ] 41 -> 48 0.26056 14% [ 3,-5 ] 42 -> 46 -0.33411 22% [ 2,-3 ] Excited State 18: Singlet-BG 52.17356 1000/cm 191.67 nm f=0.0000 38 -> 47 0.35569 25% [ 6,-4 ] 40 -> 44 0.28664 16% [ 4,-1 ] 40 -> 49 0.14703 42 -> 45 0.19051 42 -> 48 -0.33236 22% [ 2,-5 ] 43 -> 47 0.31227 20% [ 1,-4 ] Excited State 19: Singlet-BU 52.20905 1000/cm 191.54 nm f=0.2011 38 -> 45 0.25201 13% [ 6,-2 ] 38 -> 48 -0.24392 12% [ 6,-5 ] 39 -> 44 -0.16725 39 -> 49 -0.10526 41 -> 44 0.25268 13% [ 3,-1 ] 41 -> 49 0.12188 42 -> 47 0.37120 28% [ 2,-4 ] 43 -> 45 0.18347 43 -> 48 -0.24742 12% [ 1,-5 ] Excited State 20: Singlet-AG 52.81639 1000/cm 189.34 nm f=0.0000 38 -> 46 0.31936 20% [ 6,-3 ] 40 -> 48 -0.13874 41 -> 47 0.13799 42 -> 49 0.40027 32% [ 2,-6 ] 43 -> 52 -0.36135 26% [ 1,-9 ] 43 -> 55 0.10116 Excited State 21: Singlet-BG 53.04867 1000/cm 188.51 nm f=0.0000 39 -> 46 0.52143 54% [ 5,-3 ] 39 -> 52 -0.15177 41 -> 46 0.41724 35% [ 3,-3 ] 41 -> 52 -0.10439 Excited State 22: Singlet-BU 53.39952 1000/cm 187.27 nm f=0.0403 38 -> 50 -0.21428 42 -> 51 -0.34682 24% [ 2,-8 ] 42 -> 56 0.13826 43 -> 54 0.49160 48% [ 1,-11 ] 43 -> 59 -0.14401

2

Excited State 23: Singlet-BU 53.94959 1000/cm 185.36 nm f=0.3319 38 -> 45 -0.16443 39 -> 44 -0.19657 39 -> 49 -0.20335 40 -> 46 0.30720 19% [ 4,-3 ] 40 -> 52 0.12991 41 -> 44 0.21507 41 -> 49 0.34710 24% [ 3,-6 ] 42 -> 47 -0.20959 42 -> 51 0.10575 43 -> 54 -0.10795 Excited State 24: Singlet-BG 54.05767 1000/cm 184.99 nm f=0.0000 38 -> 47 -0.16219 39 -> 46 -0.23125 11% [ 5,-3 ] 40 -> 44 0.31672 20% [ 4,-1 ] 40 -> 49 0.42151 36% [ 4,-6 ] 41 -> 46 0.22843 10% [ 3,-3 ] 41 -> 52 0.13201 42 -> 45 -0.11531 42 -> 48 0.17712 Excited State 25: Singlet-AU 54.23673 1000/cm 184.38 nm f=0.1399 36 -> 44 0.14172 38 -> 44 0.22400 10% [ 6,-1 ] 38 -> 49 0.32108 21% [ 6,-6 ] 39 -> 50 -0.25982 14% [ 5,-7 ] 39 -> 54 0.13229 41 -> 50 -0.20553 42 -> 46 0.29054 17% [ 2,-3 ] 43 -> 44 -0.11605 43 -> 49 0.13048 43 -> 53 -0.12233 Excited State 26: Singlet-AU 54.91262 1000/cm 182.11 nm f=0.0370 38 -> 44 0.16195 38 -> 49 0.17776 39 -> 45 0.19625 39 -> 50 0.17202 39 -> 54 -0.24255 12% [ 5,-11 ] 40 -> 51 0.27023 15% [ 4,-8 ] 41 -> 48 -0.12959 41 -> 50 0.39379 31% [ 3,-7 ] 42 -> 46 0.12146 Excited State 27: Singlet-AG 55.04086 1000/cm 181.68 nm f=0.0000 39 -> 51 -0.24339 12% [ 5,-8 ] 40 -> 45 -0.17210 40 -> 48 -0.15784 40 -> 50 0.34413 24% [ 4,-7 ] 40 -> 54 0.28609 16% [ 4,-11 ] 41 -> 51 0.36747 27% [ 3,-8 ] Excited State 28: Singlet-AU 55.10538 1000/cm 181.47 nm f=0.0197 38 -> 49 0.11818 39 -> 48 -0.18533 39 -> 50 0.38805 30% [ 5,-7 ] 40 -> 51 -0.32393 21% [ 4,-8 ] 41 -> 45 0.23026 11% [ 3,-2 ] 41 -> 54 -0.26301 14% [ 3,-11 ] 42 -> 46 0.11201 Excited State 29: Singlet-BG 55.60142 1000/cm 179.85 nm f=0.0000 38 -> 51 0.23233 11% [ 6,-8 ] 42 -> 50 0.11663 42 -> 54 0.34441 24% [ 2,-11 ] 43 -> 56 0.49773 50% [ 1,-13 ] 43 -> 61 -0.16294 Excited State 30: Singlet-BU 55.75869 1000/cm 179.34 nm f=0.0334 32 -> 45 0.10365 36 -> 45 0.14941 36 -> 48 0.12781 38 -> 45 0.37345 28% [ 6,-2 ] 38 -> 48 0.34839 24% [ 6,-5 ] 39 -> 44 -0.16885 39 -> 49 0.24186 12% [ 5,-6 ] 41 -> 44 -0.11323 41 -> 49 0.20721 43 -> 45 -0.11165 Excited State 31: Singlet-AG 55.83774 1000/cm 179.09 nm f=0.0000 38 -> 46 -0.14762 38 -> 52 -0.11021 38 -> 55 0.10690 40 -> 45 -0.30782 19% [ 4,-2 ] 40 -> 48 -0.25108 13% [ 4,-5 ] 42 -> 49 -0.15924 43 -> 52 -0.18734 43 -> 55 0.42052 35% [ 1,-12 ] 43 -> 60 -0.11001 Excited State 32: Singlet-AU 55.98372 1000/cm 178.62 nm f=0.0056 39 -> 45 -0.31263 20% [ 5,-2 ] 39 -> 48 -0.22481 10% [ 5,-5 ] 39 -> 50 -0.11042 40 -> 51 0.21299 41 -> 45 0.33738 23% [ 3,-2 ] 41 -> 48 0.34205 23% [ 3,-5 ] 41 -> 50 0.13928 41 -> 54 0.11610 Excited State 33: Singlet-AG 56.31925 1000/cm 177.56 nm f=0.0000 39 -> 47 0.51333 53% [ 5,-4 ] 40 -> 45 0.18718 40 -> 48 0.20005 41 -> 47 0.35616 25% [ 3,-4 ] Excited State 34: Singlet-AG 56.387 1000/cm 177.34 nm f=0.0000

38 -> 46 -0.10266 39 -> 47 -0.21432 40 -> 45 0.34574 24% [ 4,-2 ] 40 -> 48 0.30294 18% [ 4,-5 ] 40 -> 50 0.13394 41 -> 47 -0.19092 41 -> 51 0.13594 42 -> 49 -0.11201 43 -> 52 -0.16293 43 -> 55 0.25656 13% [ 1,-12 ] Excited State 35: Singlet-AU 56.41926 1000/cm 177.24 nm f=0.0064 39 -> 45 -0.31195 19% [ 5,-2 ] 39 -> 48 0.40988 34% [ 5,-5 ] 39 -> 50 0.16382 41 -> 45 -0.25274 13% [ 3,-2 ] 41 -> 48 0.27304 15% [ 3,-5 ] 43 -> 53 -0.14725 Excited State 36: Singlet-BU 56.96691 1000/cm 175.54 nm f=0.2168 36 -> 45 -0.11067 37 -> 44 -0.13200 38 -> 45 -0.21099 38 -> 48 -0.21591 39 -> 44 -0.11995 39 -> 49 0.45237 41% [ 5,-6 ] 41 -> 44 -0.11114 41 -> 49 0.26860 14% [ 3,-6 ] 41 -> 53 -0.10282 Excited State 37: Singlet-AU 57.25324 1000/cm 174.66 nm f=0.0031 38 -> 53 -0.15077 39 -> 45 -0.10373 39 -> 48 0.10463 42 -> 46 0.13439 42 -> 52 -0.28594 16% [ 2,-9 ] 42 -> 55 -0.25503 13% [ 2,-12 ] 43 -> 53 0.47419 45% [ 1,-10 ] Excited State 38: Singlet-AG 57.50489 1000/cm 173.90 nm f=0.0000 38 -> 46 0.18529 38 -> 55 -0.13562 42 -> 49 0.15560 42 -> 53 -0.33983 23% [ 2,-10 ] 43 -> 52 0.37779 29% [ 1,-9 ] 43 -> 55 0.26121 14% [ 1,-12 ] 43 -> 57 -0.16175 Excited State 39: Singlet-BU 58.56389 1000/cm 170.75 nm f=0.0056 30 -> 49 -0.10359 34 -> 46 -0.21382 37 -> 44 0.54806 60% [ 7,-1 ] 41 -> 49 0.10360 42 -> 56 -0.17422 43 -> 59 -0.19762 Excited State 40: Singlet-BU 58.62599 1000/cm 170.57 nm f=0.0105 37 -> 44 0.25559 13% [ 7,-1 ] 38 -> 54 -0.17262 38 -> 59 -0.11039 42 -> 56 0.33343 22% [ 2,-13 ] 42 -> 61 0.17852 43 -> 59 0.41560 35% [ 1,-16 ] Excited State 41: Singlet-AG 58.70987 1000/cm 170.33 nm f=0.0000 38 -> 52 -0.11741 38 -> 57 0.10215 38 -> 60 0.15982 42 -> 53 -0.19511 43 -> 55 0.15214 43 -> 57 0.51061 52% [ 1,-14 ] 43 -> 60 0.28877 17% [ 1,-17 ] Excited State 42: Singlet-AU 59.5874 1000/cm 167.82 nm f=0.0006 32 -> 49 0.15907 35 -> 46 -0.23498 11% [ 9,-3 ] 36 -> 44 0.49399 49% [ 8,-1 ] 38 -> 44 -0.12995 38 -> 49 -0.10266 42 -> 57 -0.13472 42 -> 60 0.13408 43 -> 58 -0.23194 11% [ 1,-15 ] Excited State 43: Singlet-BG 59.65919 1000/cm 167.62 nm f=0.0000 38 -> 51 -0.13650 38 -> 56 -0.25636 13% [ 6,-13 ] 42 -> 50 -0.16985 42 -> 54 0.13054 42 -> 59 0.33269 22% [ 2,-16 ] 43 -> 61 0.45902 42% [ 1,-18 ] Excited State 44: Singlet-AG 59.94794 1000/cm 166.81 nm f=0.0000 39 -> 51 0.38620 30% [ 5,-8 ] 39 -> 56 0.28442 16% [ 5,-13 ] 39 -> 61 -0.22365 10% [ 5,-18 ] 41 -> 51 0.28531 16% [ 3,-8 ] 41 -> 56 0.23764 11% [ 3,-13 ] 41 -> 61 -0.16912 43 -> 57 -0.12903 Excited State 45: Singlet-AU 60.24314 1000/cm 165.99 nm f=0.0009 35 -> 46 -0.14356 36 -> 44 0.24751 12% [ 8,-1 ] 38 -> 44 -0.11289 38 -> 58 -0.17422 42 -> 57 0.28987 17% [ 2,-14 ] 42 -> 60 -0.22329 10% [ 2,-17 ] 43 -> 58 0.42478 36% [ 1,-15 ]

Excited State 46: Singlet-AG 60.35041 1000/cm 165.70 nm f=0.0000 32 -> 46 0.10011 35 -> 44 0.20184 36 -> 46 -0.16921 38 -> 57 0.16715 42 -> 58 -0.35560 25% [ 2,-15 ] 43 -> 57 -0.17459 43 -> 60 0.39325 31% [ 1,-17 ] Excited State 47: Singlet-BG 60.42461 1000/cm 165.50 nm f=0.0000 34 -> 44 0.14927 37 -> 46 -0.15247 38 -> 51 0.10557 39 -> 55 0.35732 26% [ 5,-12 ] 39 -> 60 -0.10329 40 -> 53 -0.26327 14% [ 4,-10 ] 41 -> 52 -0.31181 19% [ 3,-9 ] 41 -> 60 -0.16997 42 -> 50 0.15801 Excited State 48: Singlet-BG 60.51656 1000/cm 165.24 nm f=0.0000 39 -> 52 -0.33502 22% [ 5,-9 ] 39 -> 55 0.12514 39 -> 60 -0.17464 40 -> 53 0.33276 22% [ 4,-10 ] 41 -> 55 0.39538 31% [ 3,-12 ] Excited State 49: Singlet-BU 60.55205 1000/cm 165.15 nm f=0.0005 39 -> 53 -0.24953 12% [ 5,-10 ] 40 -> 52 0.32796 22% [ 4,-9 ] 40 -> 55 0.32849 22% [ 4,-12 ] 40 -> 60 0.11100 41 -> 53 0.36978 27% [ 3,-10 ] 41 -> 58 0.10513 Excited State 50: Singlet-AG 60.90531 1000/cm 164.19 nm f=0.0000 32 -> 46 0.19540 35 -> 44 0.35695 25% [ 9,-1 ] 35 -> 49 -0.15642 36 -> 46 -0.30947 19% [ 8,-3 ] 38 -> 57 -0.11403 41 -> 56 0.10184 42 -> 49 0.18454 42 -> 58 0.15912 43 -> 46 0.10672 43 -> 52 0.10088 43 -> 60 -0.21380 Excited State 51: Singlet-BG 60.96742 1000/cm 164.02 nm f=0.0000 30 -> 46 -0.13191 34 -> 44 0.40740 33% [ 10,-1 ] 34 -> 49 -0.15916 36 -> 47 0.11190 37 -> 46 -0.38656 30% [ 7,-3 ] 39 -> 55 -0.10348 40 -> 53 0.12467 Excited State 52: Singlet-AU 61.44812 1000/cm 162.74 nm f=0.0001 39 -> 50 -0.11215 39 -> 54 0.16006 39 -> 59 0.20393 40 -> 56 0.41888 35% [ 4,-13 ] 40 -> 61 0.21033 41 -> 50 0.14180 41 -> 54 -0.21533 41 -> 59 -0.30420 19% [ 3,-16 ] Excited State 53: Singlet-AG 61.48281 1000/cm 162.65 nm f=0.0000 39 -> 56 0.26558 14% [ 5,-13 ] 40 -> 50 -0.17940 40 -> 54 0.26181 14% [ 4,-11 ] 40 -> 59 0.35926 26% [ 4,-16 ] 41 -> 56 -0.31612 20% [ 3,-13 ] 41 -> 61 -0.18666 43 -> 60 -0.12474 Excited State 54: Singlet-BU 61.74736 1000/cm 161.95 nm f=0.0013 32 -> 45 -0.19140 32 -> 48 0.20881 33 -> 47 0.10078 35 -> 47 0.44513 40% [ 9,-4 ] 36 -> 45 0.25721 13% [ 8,-2 ] 36 -> 48 -0.26855 14% [ 8,-5 ] 42 -> 47 -0.15738 Excited State 55: Singlet-BG 61.79736 1000/cm 161.82 nm f=0.0000 32 -> 47 -0.27127 15% [ 12,-4 ] 34 -> 44 -0.14540 35 -> 45 0.28916 17% [ 9,-2 ] 35 -> 48 -0.31249 20% [ 9,-5 ] 36 -> 47 0.35478 25% [ 8,-4 ] 37 -> 46 0.12523 38 -> 47 0.12001 42 -> 48 0.11853 Excited State 56: Singlet-AU 61.86269 1000/cm 161.65 nm f=0.0024 30 -> 48 -0.18093 32 -> 44 0.15468 34 -> 47 0.16873 35 -> 46 0.12095 36 -> 49 0.14287 37 -> 45 0.47418 45% [ 7,-2 ] 37 -> 48 0.20702 38 -> 44 -0.12501 42 -> 46 -0.12565 Excited State 57: Singlet-BG 62.14176 1000/cm 160.92 nm f=0.0000 38 -> 51 -0.12072 39 -> 57 0.18419

3

39 -> 60 -0.16697 40 -> 44 0.10227 40 -> 53 -0.12078 40 -> 58 0.41138 34% [ 4,-15 ] 41 -> 52 -0.17477 41 -> 57 -0.27246 15% [ 3,-14 ] 41 -> 60 0.18213 42 -> 50 -0.14897 Excited State 58: Singlet-AU 62.15547 1000/cm 160.89 nm f=0.0000 30 -> 48 0.11525 32 -> 44 0.31985 20% [ 12,-1 ] 34 -> 47 -0.19684 35 -> 46 0.28826 17% [ 9,-3 ] 36 -> 49 0.28863 17% [ 8,-6 ] 37 -> 45 -0.26891 14% [ 7,-2 ] 38 -> 44 -0.11274 42 -> 46 -0.17718 Excited State 59: Singlet-BU 62.15709 1000/cm 160.88 nm f=0.0046 39 -> 58 -0.25174 13% [ 5,-15 ] 40 -> 46 0.12774 40 -> 52 -0.15222 40 -> 57 -0.34355 24% [ 4,-14 ] 40 -> 60 0.26559 14% [ 4,-17 ] 41 -> 58 0.35961 26% [ 3,-15 ] Excited State 60: Singlet-AG 62.19257 1000/cm 160.79 nm f=0.0000 30 -> 47 0.21722 34 -> 45 0.31773 20% [ 10,-2 ] 34 -> 48 -0.33638 23% [ 10,-5 ] 37 -> 47 0.43116 37% [ 7,-4 ] 41 -> 47 -0.10054 Excited State 61: Singlet-AU 62.31759 1000/cm 160.47 nm f=0.0035 30 -> 45 -0.21575 32 -> 44 -0.10006 34 -> 47 -0.38346 29% [ 10,-4 ] 37 -> 48 0.47565 45% [ 7,-5 ] Excited State 62: Singlet-BG 62.76281 1000/cm 159.33 nm f=0.0000 39 -> 46 -0.12021 39 -> 52 -0.23989 12% [ 5,-9 ] 39 -> 55 0.16641 39 -> 57 0.25260 13% [ 5,-14 ] 39 -> 60 0.25215 13% [ 5,-17 ] 40 -> 58 -0.11691 41 -> 52 -0.18427 41 -> 57 0.28676 16% [ 3,-14 ] 42 -> 50 -0.21984 10% [ 2,-7 ] 43 -> 51 -0.10566 43 -> 61 -0.10904 Excited State 63: Singlet-BU 62.78378 1000/cm 159.28 nm f=0.0308 29 -> 45 -0.11933 29 -> 48 -0.10479 32 -> 45 0.21009 32 -> 48 0.18341 36 -> 45 0.40487 33% [ 8,-2 ] 36 -> 48 0.35771 26% [ 8,-5 ] 38 -> 45 -0.21723 38 -> 48 -0.16392 Excited State 64: Singlet-BU 64.2872 1000/cm 155.55 nm f=0.0048 30 -> 44 -0.27279 15% [ 14,-1 ] 34 -> 46 0.37577 28% [ 10,-3 ] 37 -> 49 0.43253 37% [ 7,-6 ] 40 -> 46 0.13600 41 -> 49 -0.10485 Excited State 65: Singlet-BG 64.48319 1000/cm 155.08 nm f=0.0000 38 -> 51 0.21283 39 -> 57 0.27196 15% [ 5,-14 ] 39 -> 60 0.15414 40 -> 58 0.12953 41 -> 60 0.22598 10% [ 3,-17 ] 42 -> 50 0.31840 20% [ 2,-7 ] 43 -> 51 0.18201 43 -> 61 0.29460 17% [ 1,-18 ] Excited State 66: Singlet-AG 64.65015 1000/cm 154.68 nm f=0.0000 32 -> 46 0.13293 33 -> 44 0.12424 35 -> 44 0.10189 36 -> 46 -0.10573 38 -> 46 0.45560 42% [ 6,-3 ] 38 -> 52 -0.16803 42 -> 44 0.19275 42 -> 49 -0.33142 22% [ 2,-6 ] 43 -> 46 -0.16487 Excited State 67: Singlet-BU 64.94615 1000/cm 153.97 nm f=0.0365 38 -> 50 0.32807 22% [ 6,-7 ] 38 -> 59 -0.11959 42 -> 51 0.31739 20% [ 2,-8 ] 42 -> 56 0.12237 43 -> 50 0.12403 43 -> 54 0.28203 16% [ 1,-11 ] 43 -> 59 -0.25086 13% [ 1,-16 ] Excited State 68: Singlet-AG 65.65915 1000/cm 152.30 nm f=0.0000 39 -> 47 -0.31339 20% [ 5,-4 ] 40 -> 45 -0.31853 20% [ 4,-2 ] 40 -> 48 0.37972 29% [ 4,-5 ] 41 -> 47 0.38336 29% [ 3,-4 ] Excited State 69: Singlet-AU 65.66317 1000/cm 152.29 nm f=0.0000 39 -> 45 0.20049 39 -> 48 -0.24034 12% [ 5,-5 ]

40 -> 47 0.49504 49% [ 4,-4 ] 41 -> 45 -0.24500 12% [ 3,-2 ] 41 -> 48 0.29280 17% [ 3,-5 ] Excited State 70: Singlet-BU 65.72366 1000/cm 152.15 nm f=0.0080 33 -> 47 0.13981 38 -> 45 -0.28947 17% [ 6,-2 ] 38 -> 48 0.34288 24% [ 6,-5 ] 39 -> 49 0.12636 40 -> 46 0.21607 41 -> 49 -0.17194 42 -> 47 0.33520 22% [ 2,-4 ] Excited State 71: Singlet-AU 65.74948 1000/cm 152.09 nm f=0.0090 32 -> 44 -0.17700 33 -> 46 -0.14323 35 -> 46 -0.11604 36 -> 49 -0.13469 38 -> 44 -0.16529 38 -> 49 0.41260 34% [ 6,-6 ] 38 -> 53 -0.11208 42 -> 46 -0.25694 13% [ 2,-3 ] 42 -> 52 0.16562 42 -> 55 -0.20130 42 -> 57 -0.10781 Excited State 72: Singlet-BG 65.77368 1000/cm 152.04 nm f=0.0000 38 -> 47 0.38746 30% [ 6,-4 ] 39 -> 46 0.18841 40 -> 44 -0.11864 40 -> 49 0.29437 17% [ 4,-6 ] 41 -> 46 -0.23132 11% [ 3,-3 ] 42 -> 45 -0.17906 42 -> 48 0.21970 10% [ 2,-5 ] Excited State 73: Singlet-BG 65.86239 1000/cm 151.83 nm f=0.0000 38 -> 47 -0.34332 24% [ 6,-4 ] 39 -> 46 0.18478 40 -> 44 -0.14294 40 -> 49 0.34830 24% [ 4,-6 ] 40 -> 53 -0.13755 41 -> 46 -0.24769 12% [ 3,-3 ] 42 -> 45 0.16244 42 -> 48 -0.17473 Excited State 74: Singlet-BU 65.98741 1000/cm 151.54 nm f=0.0185 34 -> 46 -0.10963 37 -> 49 -0.10635 38 -> 45 0.14588 38 -> 48 -0.20385 39 -> 49 0.25668 13% [ 5,-6 ] 40 -> 46 0.35052 25% [ 4,-3 ] 40 -> 55 0.11815 40 -> 57 0.10258 41 -> 44 0.11737 41 -> 49 -0.29585 18% [ 3,-6 ] 41 -> 53 0.11886 42 -> 47 -0.17028 Excited State 75: Singlet-BG 68.78454 1000/cm 145.38 nm f=0.0000 38 -> 51 0.16246 38 -> 61 0.27970 16% [ 6,-18 ] 42 -> 50 -0.15009 42 -> 54 0.30561 19% [ 2,-11 ] 42 -> 59 -0.27985 16% [ 2,-16 ] 43 -> 56 -0.14164 43 -> 61 0.10552 43 -> 62 0.27088 15% [ 1,-19 ] 43 -> 64 0.18247 Excited State 76: Singlet-BU 69.00956 1000/cm 144.91 nm f=0.0452 38 -> 50 -0.10232 38 -> 54 0.24384 12% [ 6,-11 ] 38 -> 59 -0.23447 11% [ 6,-16 ] 42 -> 56 -0.15199 42 -> 61 0.36748 27% [ 2,-18 ] 42 -> 62 -0.14363 43 -> 63 0.25660 13% [ 1,-20 ] 43 -> 65 -0.27115 15% [ 1,-22 ] Excited State 77: Singlet-AU 69.73869 1000/cm 143.39 nm f=0.0008 35 -> 52 0.10445 38 -> 53 0.33837 23% [ 6,-10 ] 42 -> 52 0.35844 26% [ 2,-9 ] 43 -> 49 0.14443 43 -> 53 0.34640 24% [ 1,-10 ] Excited State 78: Singlet-AG 69.75483 1000/cm 143.36 nm f=0.0000 28 -> 44 0.15622 31 -> 44 -0.12286 32 -> 46 -0.18013 32 -> 55 -0.11344 34 -> 48 0.11265 35 -> 44 0.10430 35 -> 49 0.20487 35 -> 53 0.11328 36 -> 52 0.23057 11% [ 8,-9 ] 38 -> 46 0.13568 38 -> 52 0.22365 10% [ 6,-9 ] 39 -> 51 -0.10202 39 -> 61 -0.16863 42 -> 49 -0.10465 42 -> 53 0.14621 43 -> 55 0.15875 Excited State 79: Singlet-AU 69.78547 1000/cm 143.30 nm f=0.0017 39 -> 50 0.18772 39 -> 54 -0.18410 39 -> 59 0.18419

40 -> 56 -0.10371 40 -> 61 0.32409 21% [ 4,-18 ] 40 -> 62 -0.16085 41 -> 50 -0.28925 17% [ 3,-7 ] 41 -> 54 0.20370 41 -> 59 -0.20785 41 -> 63 -0.13946 Excited State 80: Singlet-AG 69.78709 1000/cm 143.29 nm f=0.0000 39 -> 51 0.12365 39 -> 62 0.14348 40 -> 50 -0.33410 22% [ 4,-7 ] 40 -> 54 0.26041 14% [ 4,-11 ] 40 -> 59 -0.26025 14% [ 4,-16 ] 40 -> 63 -0.15373 40 -> 65 0.10078 41 -> 56 -0.10685 41 -> 61 0.34106 23% [ 3,-18 ] Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (BU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (BG) (BU) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (AG) (BU) (BG) Virtual (BU) (AU) (BG) (AG) (AU) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (BG) (AG) (AG) (AU) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (AU) (AG) (BG) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (BU) (BG) (BU) (BG) (AG) (AU) Alpha occ. eigenvalues -- -1.65926 -1.62020 -1.57305 -1.36218 -1.25801 Alpha occ. eigenvalues -- -1.25032 -1.22774 -1.19345 -1.10528 -1.01478 Alpha occ. eigenvalues -- -1.00421 -0.94243 -0.91495 -0.89993 -0.89373 Alpha occ. eigenvalues -- -0.86786 -0.81532 -0.70037 -0.69332 -0.66137 Alpha occ. eigenvalues -- -0.64304 -0.61545 -0.60976 -0.59868 -0.57236 Alpha occ. eigenvalues -- -0.56187 -0.55570 -0.55287 -0.49906 -0.49804 Alpha occ. eigenvalues -- -0.49573 -0.47573 -0.47403 -0.45609 -0.45438 Alpha occ. eigenvalues -- -0.44147 -0.43728 -0.36465 -0.33842 -0.33593 Alpha occ. eigenvalues -- -0.33427 -0.32719 -0.28954 Alpha virt. eigenvalues -- -0.00299 0.02319 0.02384 0.02506 0.02629 Alpha virt. eigenvalues -- 0.04991 0.09057 0.09758 0.10295 0.11275 Alpha virt. eigenvalues -- 0.11395 0.11725 0.12605 0.13613 0.14151 Alpha virt. eigenvalues -- 0.14220 0.14883 0.14893 0.19205 0.19374 Alpha virt. eigenvalues -- 0.20391 0.20999 0.21063 0.21146 0.21207 Alpha virt. eigenvalues -- 0.26470 0.27041 0.31227 0.31366 0.32620 Alpha virt. eigenvalues -- 0.33035 0.33292 0.33701 0.37336 0.40010 Alpha virt. eigenvalues -- 0.41044 0.41891 0.42798 0.45039 0.46014 Alpha virt. eigenvalues -- 0.46693 0.46742 0.51219 Normal termination of Gaussian 09

4

****************************************** Gaussian 09: AM64L-G09RevA.02 11-Jun-2009 18-Jan-2013 ****************************************** ---------------- #t zindo(nst=80) ---------------- ----------------------------------------------- Terphenyl, D2 symmetry [B3LYP/6-31+G(d,p) geom] -----------------------------------------------

--------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.425288 2 6 0 0.000000 0.000000 -1.425288 3 6 0 -0.000128 1.202106 0.696714 4 6 0 0.000128 -1.202106 0.696714 5 6 0 0.000128 1.202106 -0.696714 6 6 0 -0.000128 -1.202106 -0.696714 7 6 0 0.000000 0.000000 2.911040 8 6 0 0.000000 0.000000 -2.911040 9 6 0 0.778216 -0.921745 3.634273 10 6 0 -0.778216 -0.921745 -3.634273 11 6 0 -0.778216 0.921745 3.634273 12 6 0 0.778216 0.921745 -3.634273 13 6 0 0.778334 -0.922241 5.030094 14 6 0 -0.778334 -0.922241 -5.030094 15 6 0 -0.778334 0.922241 5.030094 16 6 0 0.778334 0.922241 -5.030094 17 6 0 0.000000 0.000000 5.735068 18 6 0 0.000000 0.000000 -5.735068 19 1 0 0.015701 2.149694 1.227331 20 1 0 -0.015701 -2.149694 1.227331 21 1 0 -0.015701 2.149694 -1.227331 22 1 0 0.015701 -2.149694 -1.227331 23 1 0 1.406941 -1.626744 3.098205 24 1 0 -1.406941 -1.626744 -3.098205 25 1 0 -1.406941 1.626744 3.098205 26 1 0 1.406941 1.626744 -3.098205 27 1 0 1.394524 -1.638031 5.567010 28 1 0 -1.394524 -1.638031 -5.567010 29 1 0 -1.394524 1.638031 5.567010 30 1 0 1.394524 1.638031 -5.567010 31 1 0 0.000000 0.000000 6.821147 32 1 0 0.000000 0.000000 -6.821147 --------------------------------------------------------------------- *********************************************************************** Excited states from <AA,BB:AA,BB> singles matrix: *********************************************************************** Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -3.1046 9.6388 0.9938 2 0.0000 -0.3516 0.0000 0.1236 0.0130 3 -0.1984 0.0000 0.0000 0.0394 0.0043 4 0.0000 0.1498 0.0000 0.0225 0.0025 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1509 0.0228 0.0029 7 0.0000 0.9432 0.0000 0.8896 0.1212 8 0.0000 0.0000 -3.3034 10.9123 1.5167 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -1.6638 0.0000 0.0000 2.7681 0.3869 11 0.0000 2.4277 0.0000 5.8939 0.8301 12 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 -0.1841 0.0339 0.0050 14 0.4211 0.0000 0.0000 0.1773 0.0260 15 0.0000 -0.0557 0.0000 0.0031 0.0005 16 0.0000 0.0000 1.0823 1.1713 0.1829 17 0.0801 0.0000 0.0000 0.0064 0.0010 18 0.0000 0.9114 0.0000 0.8307 0.1319 19 0.6877 0.0000 0.0000 0.4730 0.0751 20 0.0000 0.0000 0.0000 0.0000 0.0000 21 -0.0568 0.0000 0.0000 0.0032 0.0005 22 -0.3440 0.0000 0.0000 0.1183 0.0192 23 -0.9011 0.0000 0.0000 0.8119 0.1333 24 0.0000 -1.0831 0.0000 1.1731 0.1928 25 0.0000 0.0000 -1.1204 1.2553 0.2080 26 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0000 0.0000 0.1982 0.0393 0.0066 29 0.0000 -0.2229 0.0000 0.0497 0.0083 30 0.0000 0.4357 0.0000 0.1898 0.0320 31 0.0000 0.0000 0.0000 0.0000 0.0000 32 0.0000 0.0000 0.1017 0.0103 0.0018 33 0.0000 0.0000 -0.1215 0.0148 0.0025 34 0.0000 0.0000 0.0000 0.0000 0.0000 35 0.0000 1.1748 0.0000 1.3803 0.2368 36 0.0000 0.0000 0.0000 0.0000 0.0000 37 0.0000 0.0000 -0.0128 0.0002 0.0000 38 0.0000 0.0000 0.0000 0.0000 0.0000

39 0.0000 0.0000 0.1651 0.0273 0.0048 40 -0.1511 0.0000 0.0000 0.0228 0.0041 41 0.1288 0.0000 0.0000 0.0166 0.0030 42 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0000 -0.2381 0.0000 0.0567 0.0103 44 0.0000 0.0000 0.0326 0.0011 0.0002 45 0.0000 0.0000 0.0000 0.0000 0.0000 46 0.0000 0.0000 0.0698 0.0049 0.0009 47 0.0000 -0.0721 0.0000 0.0052 0.0010 48 -0.0376 0.0000 0.0000 0.0014 0.0003 49 0.0000 0.0000 -0.0090 0.0001 0.0000 50 0.0000 -0.0169 0.0000 0.0003 0.0001 51 0.0098 0.0000 0.0000 0.0001 0.0000 52 0.0000 0.0000 0.0000 0.0000 0.0000 53 0.0000 0.0000 0.0248 0.0006 0.0001 54 0.0210 0.0000 0.0000 0.0004 0.0001 55 0.0000 0.0000 0.0000 0.0000 0.0000 56 -0.0594 0.0000 0.0000 0.0035 0.0007 57 0.0000 -0.1045 0.0000 0.0109 0.0021 58 0.1116 0.0000 0.0000 0.0124 0.0023 59 0.0000 -0.3411 0.0000 0.1163 0.0219 60 0.0000 -0.2428 0.0000 0.0589 0.0111 61 0.0000 0.0000 0.0687 0.0047 0.0009 62 0.0000 0.0000 0.0000 0.0000 0.0000 63 0.0000 0.0000 0.0000 0.0000 0.0000 64 -0.0546 0.0000 0.0000 0.0030 0.0006 65 0.0000 0.0000 0.0000 0.0000 0.0000 66 0.0000 0.0000 -0.3158 0.0997 0.0196 67 0.0000 0.2146 0.0000 0.0460 0.0090 68 0.1229 0.0000 0.0000 0.0151 0.0030 69 0.0943 0.0000 0.0000 0.0089 0.0018 70 0.0000 -0.3067 0.0000 0.0941 0.0187 71 0.0000 0.0000 0.0000 0.0000 0.0000 72 0.0000 0.0000 -0.0100 0.0001 0.0000 73 0.0000 0.1794 0.0000 0.0322 0.0064 74 -0.0901 0.0000 0.0000 0.0081 0.0016 75 -0.4039 0.0000 0.0000 0.1631 0.0341 76 0.0000 0.1225 0.0000 0.0150 0.0031 77 0.0000 0.0000 -0.0079 0.0001 0.0000 78 0.0000 0.0000 0.1180 0.0139 0.0030 79 0.0000 0.0000 0.0000 0.0000 0.0000 80 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: ================================================================ The notation [ i,-j ] indicates promotion of an electron from the i'th highest occupied to the j'th lowest unoccupied MO /js-l ================================================================ Excited State 1: Singlet-B1 33.94463 1000/cm 294.60 nm f=0.9938 42 -> 46 0.16979 43 -> 44 0.66153 88% [ 1,-1 ] Excited State 2: Singlet-B2 34.72619 1000/cm 287.96 nm f=0.0130 38 -> 45 0.12839 38 -> 48 0.13745 39 -> 44 0.24352 12% [ 5,-1 ] 39 -> 49 0.16253 41 -> 44 0.27267 15% [ 3,-1 ] 41 -> 49 0.10274 43 -> 45 0.44260 39% [ 1,-2 ] 43 -> 48 0.30206 18% [ 1,-5 ] Excited State 3: Singlet-B3 36.06506 1000/cm 277.28 nm f=0.0043 38 -> 47 -0.15036 39 -> 46 0.17539 40 -> 44 0.29592 18% [ 4,-1 ] 40 -> 49 -0.15408 41 -> 46 -0.23469 11% [ 3,-3 ] 42 -> 45 -0.22623 10% [ 2,-2 ] 42 -> 48 0.24174 12% [ 2,-5 ] 43 -> 47 0.41153 34% [ 1,-4 ] Excited State 4: Singlet-B2 36.11104 1000/cm 276.92 nm f=0.0025 38 -> 45 0.12968 39 -> 44 0.21854 10% [ 5,-1 ] 40 -> 46 0.28843 17% [ 4,-3 ] 41 -> 44 -0.19553 41 -> 49 0.14106 42 -> 47 0.32839 22% [ 2,-4 ] 43 -> 45 -0.19963 43 -> 48 0.36481 27% [ 1,-5 ] Excited State 5: Singlet-A 39.72843 1000/cm 251.71 nm f=0.0000 39 -> 47 -0.11606 40 -> 45 0.12756 40 -> 48 -0.14070 41 -> 47 0.14996 42 -> 44 0.34830 24% [ 2,-1 ] 42 -> 49 -0.12194 43 -> 46 0.51397 53% [ 1,-3 ] Excited State 6: Singlet-B1 42.59412 1000/cm 234.77 nm f=0.0029 38 -> 44 0.19532 39 -> 45 -0.26017 14% [ 5,-2 ] 40 -> 47 0.24947 12% [ 4,-4 ] 41 -> 48 -0.25792 13% [ 3,-5 ] 42 -> 46 -0.26917 14% [ 2,-3 ] 43 -> 49 0.41059 34% [ 1,-6 ] Excited State 7: Singlet-B2 44.86457 1000/cm 222.89 nm f=0.1212 39 -> 44 0.47935 46% [ 5,-1 ] 40 -> 46 0.13544 41 -> 44 0.18312 41 -> 49 0.14244 43 -> 45 -0.17497 43 -> 48 -0.36246 26% [ 1,-5 ]

Excited State 8: Singlet-B1 45.75662 1000/cm 218.55 nm f=1.5167 39 -> 45 0.15321 39 -> 48 0.37831 29% [ 5,-5 ] 40 -> 47 0.32478 21% [ 4,-4 ] 41 -> 45 0.42824 37% [ 3,-2 ] 43 -> 44 0.10922 Excited State 9: Singlet-A 46.01471 1000/cm 217.32 nm f=0.0000 38 -> 46 -0.22403 10% [ 6,-3 ] 39 -> 47 -0.10120 40 -> 45 0.11843 40 -> 48 -0.12698 41 -> 47 0.14175 42 -> 44 0.42159 36% [ 2,-1 ] 42 -> 49 0.13461 43 -> 46 -0.40622 33% [ 1,-3 ] Excited State 10: Singlet-B3 46.01633 1000/cm 217.31 nm f=0.3869 39 -> 46 -0.17589 40 -> 44 -0.39909 32% [ 4,-1 ] 41 -> 46 0.22003 10% [ 3,-3 ] 43 -> 47 0.43922 39% [ 1,-4 ] 43 -> 50 0.14859 Excited State 11: Singlet-B2 46.36476 1000/cm 215.68 nm f=0.8301 40 -> 46 -0.25653 13% [ 4,-3 ] 41 -> 44 0.42440 36% [ 3,-1 ] 42 -> 47 0.10316 43 -> 45 -0.40223 32% [ 1,-2 ] 43 -> 48 0.20364 Excited State 12: Singlet-A 47.45199 1000/cm 210.74 nm f=0.0000 39 -> 47 0.21880 10% [ 5,-4 ] 40 -> 45 -0.26750 14% [ 4,-2 ] 40 -> 48 0.26691 14% [ 4,-5 ] 41 -> 47 -0.30817 19% [ 3,-4 ] 42 -> 44 0.34472 24% [ 2,-1 ] 42 -> 49 0.19303 43 -> 52 -0.14584 Excited State 13: Singlet-B1 48.13272 1000/cm 207.76 nm f=0.0050 38 -> 44 -0.37876 29% [ 6,-1 ] 39 -> 45 0.17058 40 -> 47 -0.10544 41 -> 48 0.16715 43 -> 49 0.47984 46% [ 1,-6 ] 43 -> 53 -0.10682 Excited State 14: Singlet-B3 48.21177 1000/cm 207.42 nm f=0.0260 38 -> 54 -0.10714 40 -> 44 0.11339 42 -> 51 -0.20311 43 -> 50 0.61912 77% [ 1,-7 ] 43 -> 54 -0.10992 Excited State 15: Singlet-B2 49.8273 1000/cm 200.69 nm f=0.0005 42 -> 50 -0.27950 16% [ 2,-7 ] 42 -> 54 -0.12263 43 -> 51 0.58530 69% [ 1,-8 ] 43 -> 56 0.17106 Excited State 16: Singlet-B1 51.4154 1000/cm 194.49 nm f=0.1829 38 -> 44 0.37959 29% [ 6,-1 ] 39 -> 45 0.26837 14% [ 5,-2 ] 40 -> 47 -0.24143 12% [ 4,-4 ] 41 -> 48 0.26348 14% [ 3,-5 ] 42 -> 46 -0.30025 18% [ 2,-3 ] 43 -> 49 0.10914 Excited State 17: Singlet-B3 51.68237 1000/cm 193.49 nm f=0.0010 42 -> 45 0.54136 59% [ 2,-2 ] 42 -> 48 0.40020 32% [ 2,-5 ] Excited State 18: Singlet-B2 52.26631 1000/cm 191.33 nm f=0.1319 38 -> 45 0.27443 15% [ 6,-2 ] 38 -> 48 -0.25837 13% [ 6,-5 ] 39 -> 44 -0.17403 39 -> 49 -0.11126 41 -> 44 0.23591 11% [ 3,-1 ] 41 -> 49 0.10588 42 -> 47 0.36363 26% [ 2,-4 ] 43 -> 45 0.17576 43 -> 48 -0.24359 12% [ 1,-5 ] Excited State 19: Singlet-B3 52.29051 1000/cm 191.24 nm f=0.0751 38 -> 47 0.36777 27% [ 6,-4 ] 40 -> 44 0.29779 18% [ 4,-1 ] 40 -> 49 0.16689 42 -> 45 0.17445 42 -> 48 -0.31994 20% [ 2,-5 ] 43 -> 47 0.29717 18% [ 1,-4 ] Excited State 20: Singlet-A 52.79219 1000/cm 189.42 nm f=0.0000 38 -> 46 0.32645 21% [ 6,-3 ] 39 -> 47 -0.10726 40 -> 48 -0.13876 41 -> 47 0.12934 42 -> 49 0.39640 31% [ 2,-6 ] 43 -> 52 -0.35691 25% [ 1,-9 ] Excited State 21: Singlet-B3 53.30516 1000/cm 187.60 nm f=0.0005 38 -> 50 0.11148 39 -> 46 0.44607 40% [ 5,-3 ] 39 -> 52 -0.13592 41 -> 46 0.39420 31% [ 3,-3 ] 41 -> 52 -0.10952 42 -> 51 0.16399 43 -> 54 -0.21429

5

Excited State 22: Singlet-B3 53.42372 1000/cm 187.18 nm f=0.0192 38 -> 50 -0.19415 39 -> 46 0.14230 40 -> 49 0.13224 41 -> 46 0.24919 12% [ 3,-3 ] 42 -> 51 -0.29609 18% [ 2,-8 ] 42 -> 56 0.12399 43 -> 54 0.43970 39% [ 1,-11 ] 43 -> 59 -0.12791 Excited State 23: Singlet-B3 54.05203 1000/cm 185.01 nm f=0.1333 38 -> 47 -0.16990 39 -> 46 -0.29394 17% [ 5,-3 ] 40 -> 44 0.27835 15% [ 4,-1 ] 40 -> 49 0.40014 32% [ 4,-6 ] 41 -> 46 0.14142 41 -> 52 0.13566 42 -> 45 -0.10896 42 -> 48 0.17070 42 -> 51 0.11060 43 -> 54 -0.12110 Excited State 24: Singlet-B2 54.10445 1000/cm 184.83 nm f=0.1928 38 -> 45 -0.18316 39 -> 44 -0.21415 39 -> 49 -0.23818 11% [ 5,-6 ] 40 -> 46 0.31146 19% [ 4,-3 ] 40 -> 52 0.14354 41 -> 44 0.22178 10% [ 3,-1 ] 41 -> 49 0.35569 25% [ 3,-6 ] 42 -> 47 -0.19906 Excited State 25: Singlet-B1 54.53676 1000/cm 183.36 nm f=0.2080 38 -> 44 0.30077 18% [ 6,-1 ] 38 -> 49 0.40591 33% [ 6,-6 ] 42 -> 46 0.32832 22% [ 2,-3 ] 42 -> 52 0.13666 43 -> 44 -0.13351 43 -> 49 0.10403 43 -> 53 -0.20550 Excited State 26: Singlet-A 54.6642 1000/cm 182.93 nm f=0.0000 39 -> 47 0.15396 39 -> 50 0.37336 28% [ 5,-7 ] 39 -> 54 -0.25639 13% [ 5,-11 ] 40 -> 51 0.11754 41 -> 47 0.13281 41 -> 50 0.43430 38% [ 3,-7 ] 41 -> 54 -0.11647 Excited State 27: Singlet-A 55.12958 1000/cm 181.39 nm f=0.0000 39 -> 50 -0.32392 21% [ 5,-7 ] 39 -> 54 -0.11332 40 -> 45 -0.17921 40 -> 48 -0.14206 40 -> 51 0.42615 36% [ 4,-8 ] 40 -> 56 -0.10564 41 -> 50 0.16831 41 -> 54 0.27205 15% [ 3,-11 ] Excited State 28: Singlet-B1 55.13845 1000/cm 181.36 nm f=0.0066 39 -> 45 0.10637 39 -> 51 -0.26353 14% [ 5,-8 ] 40 -> 50 0.35462 25% [ 4,-7 ] 40 -> 54 0.29372 17% [ 4,-11 ] 41 -> 45 -0.12933 41 -> 51 0.36136 26% [ 3,-8 ] Excited State 29: Singlet-B2 55.30783 1000/cm 180.81 nm f=0.0083 38 -> 45 0.33115 22% [ 6,-2 ] 38 -> 48 0.30338 18% [ 6,-5 ] 39 -> 44 -0.19559 39 -> 49 0.31276 20% [ 5,-6 ] 39 -> 53 -0.10702 41 -> 44 -0.13721 41 -> 49 0.28093 16% [ 3,-6 ] 43 -> 45 -0.11572 43 -> 48 -0.10090 Excited State 30: Singlet-B2 55.56754 1000/cm 179.96 nm f=0.0320 38 -> 48 -0.10451 38 -> 51 0.22255 10% [ 6,-8 ] 42 -> 54 0.33890 23% [ 2,-11 ] 43 -> 56 0.49072 48% [ 1,-13 ] 43 -> 61 -0.15841 Excited State 31: Singlet-A 55.78612 1000/cm 179.26 nm f=0.0000 40 -> 45 0.46119 43% [ 4,-2 ] 40 -> 48 0.40225 32% [ 4,-5 ] 40 -> 51 0.14078 41 -> 50 0.10509 43 -> 52 0.10207 43 -> 55 -0.16767 Excited State 32: Singlet-B1 56.15793 1000/cm 178.07 nm f=0.0018 39 -> 45 -0.39628 31% [ 5,-2 ] 39 -> 48 -0.19771 40 -> 50 0.11073 41 -> 45 0.30732 19% [ 3,-2 ] 41 -> 48 0.40403 33% [ 3,-5 ] 41 -> 51 0.11691 Excited State 33: Singlet-B1 56.22489 1000/cm 177.86 nm f=0.0025 39 -> 45 -0.25585 13% [ 5,-2 ] 39 -> 48 0.46356 43% [ 5,-5 ] 41 -> 45 -0.35411 25% [ 3,-2 ] 41 -> 48 0.24635 12% [ 3,-5 ] Excited State 34: Singlet-A 56.33457 1000/cm 177.51 nm f=0.0000

39 -> 47 0.50373 51% [ 5,-4 ] 39 -> 50 -0.15710 41 -> 47 0.40593 33% [ 3,-4 ] Excited State 35: Singlet-B2 56.48136 1000/cm 177.05 nm f=0.2368 38 -> 45 -0.31715 20% [ 6,-2 ] 38 -> 48 -0.31829 20% [ 6,-5 ] 38 -> 51 -0.10177 39 -> 49 0.35528 25% [ 5,-6 ] 41 -> 49 0.24725 12% [ 3,-6 ] 42 -> 50 -0.10321 Excited State 36: Singlet-A 56.63784 1000/cm 176.56 nm f=0.0000 38 -> 46 -0.21773 38 -> 52 -0.13181 38 -> 55 0.16234 40 -> 45 0.14956 40 -> 48 0.15147 42 -> 49 -0.19510 43 -> 52 -0.33413 22% [ 1,-9 ] 43 -> 55 0.38035 29% [ 1,-12 ] Excited State 37: Singlet-B1 57.20323 1000/cm 174.82 nm f=0.0000 38 -> 53 -0.13209 42 -> 46 0.16500 42 -> 52 -0.23251 11% [ 2,-9 ] 42 -> 55 -0.24513 12% [ 2,-12 ] 43 -> 44 -0.10093 43 -> 49 0.10765 43 -> 53 0.46666 44% [ 1,-10 ] 43 -> 57 -0.17934 Excited State 38: Singlet-A 57.63393 1000/cm 173.51 nm f=0.0000 38 -> 46 0.10969 38 -> 52 -0.11862 38 -> 55 -0.11534 42 -> 49 0.11087 42 -> 53 -0.38572 30% [ 2,-10 ] 43 -> 52 0.29238 17% [ 1,-9 ] 43 -> 55 0.39375 31% [ 1,-12 ] Excited State 39: Singlet-B1 58.30498 1000/cm 171.51 nm f=0.0048 38 -> 60 0.17792 42 -> 52 -0.15697 42 -> 58 0.11436 43 -> 53 0.11851 43 -> 57 0.52022 54% [ 1,-14 ] 43 -> 60 0.29069 17% [ 1,-17 ] Excited State 40: Singlet-B3 58.50421 1000/cm 170.93 nm f=0.0041 30 -> 49 -0.10878 35 -> 46 -0.22304 10% [ 9,-3 ] 37 -> 44 0.55053 61% [ 7,-1 ] 42 -> 56 0.16724 43 -> 59 0.20255 Excited State 41: Singlet-B3 58.59777 1000/cm 170.66 nm f=0.0030 35 -> 46 0.10615 37 -> 44 -0.27294 15% [ 7,-1 ] 38 -> 54 -0.17866 38 -> 59 -0.11542 42 -> 56 0.33801 23% [ 2,-13 ] 42 -> 61 0.17528 43 -> 59 0.41369 34% [ 1,-16 ] Excited State 42: Singlet-A 58.6026 1000/cm 170.64 nm f=0.0000 32 -> 49 0.16515 33 -> 49 0.10218 34 -> 46 -0.24125 12% [ 10,-3 ] 36 -> 44 0.58677 69% [ 8,-1 ] 36 -> 49 0.10433 42 -> 44 -0.11104 Excited State 43: Singlet-B2 59.70275 1000/cm 167.50 nm f=0.0103 38 -> 51 -0.12743 38 -> 56 -0.25394 13% [ 6,-13 ] 42 -> 50 -0.13244 42 -> 54 0.11870 42 -> 59 0.33544 23% [ 2,-16 ] 43 -> 61 0.47132 44% [ 1,-18 ] Excited State 44: Singlet-B1 59.92454 1000/cm 166.88 nm f=0.0002 39 -> 51 0.36472 27% [ 5,-8 ] 39 -> 56 0.27579 15% [ 5,-13 ] 39 -> 61 -0.20927 41 -> 51 0.30550 19% [ 3,-8 ] 41 -> 56 0.23981 12% [ 3,-13 ] 41 -> 61 -0.18428 42 -> 58 -0.13194 43 -> 57 -0.12839 43 -> 60 0.10225 Excited State 45: Singlet-A 60.15361 1000/cm 166.24 nm f=0.0000 38 -> 58 -0.19210 42 -> 57 0.32622 21% [ 2,-14 ] 42 -> 60 -0.25510 13% [ 2,-17 ] 43 -> 58 0.48435 47% [ 1,-15 ] Excited State 46: Singlet-B1 60.45606 1000/cm 165.41 nm f=0.0009 38 -> 57 0.21165 39 -> 51 -0.12745 41 -> 56 -0.15346 42 -> 58 -0.35989 26% [ 2,-15 ] 43 -> 57 -0.14040 43 -> 60 0.45094 41% [ 1,-17 ] Excited State 47: Singlet-B2 60.52865 1000/cm 165.21 nm f=0.0010 35 -> 44 -0.10960 37 -> 46 0.10751

39 -> 53 -0.25835 13% [ 5,-10 ] 40 -> 52 0.32454 21% [ 4,-9 ] 40 -> 55 0.31468 20% [ 4,-12 ] 40 -> 58 0.10567 41 -> 53 0.35780 26% [ 3,-10 ] Excited State 48: Singlet-B3 60.5835 1000/cm 165.06 nm f=0.0003 39 -> 52 -0.21382 39 -> 55 -0.17680 40 -> 53 0.45536 41% [ 4,-10 ] 40 -> 60 0.11119 41 -> 52 0.24521 12% [ 3,-9 ] 41 -> 55 0.27839 16% [ 3,-12 ] Excited State 49: Singlet-B1 60.97226 1000/cm 164.01 nm f=0.0000 32 -> 46 0.21058 33 -> 46 0.12371 34 -> 44 0.42720 36% [ 10,-1 ] 34 -> 49 -0.22318 10% [ 10,-6 ] 36 -> 46 -0.38126 29% [ 8,-3 ] 42 -> 46 0.13318 Excited State 50: Singlet-B2 61.02469 1000/cm 163.87 nm f=0.0001 30 -> 46 -0.13170 35 -> 44 0.40639 33% [ 9,-1 ] 35 -> 49 -0.15625 36 -> 47 0.11153 37 -> 46 -0.38076 29% [ 7,-3 ] 39 -> 57 0.12790 41 -> 60 0.11987 Excited State 51: Singlet-B3 61.32392 1000/cm 163.07 nm f=0.0000 32 -> 45 0.15689 32 -> 48 0.15034 36 -> 45 0.32441 21% [ 8,-2 ] 36 -> 48 0.26546 14% [ 8,-5 ] 39 -> 52 -0.24453 12% [ 5,-9 ] 39 -> 55 0.24964 12% [ 5,-12 ] 41 -> 52 -0.17937 41 -> 55 0.19529 Excited State 52: Singlet-A 61.46183 1000/cm 162.70 nm f=0.0000 39 -> 50 -0.11951 39 -> 54 0.17120 39 -> 59 0.21998 10% [ 5,-16 ] 40 -> 56 0.42173 36% [ 4,-13 ] 40 -> 61 0.21249 41 -> 50 0.13452 41 -> 54 -0.20798 41 -> 59 -0.29576 17% [ 3,-16 ] Excited State 53: Singlet-B1 61.47716 1000/cm 162.66 nm f=0.0001 39 -> 56 0.27823 15% [ 5,-13 ] 39 -> 61 0.10658 40 -> 50 -0.17925 40 -> 54 0.26373 14% [ 4,-11 ] 40 -> 59 0.36146 26% [ 4,-16 ] 41 -> 56 -0.30620 19% [ 3,-13 ] 41 -> 61 -0.18123 43 -> 60 -0.11526 Excited State 54: Singlet-B3 61.69009 1000/cm 162.10 nm f=0.0001 32 -> 48 0.17287 33 -> 48 0.13705 34 -> 47 0.16658 36 -> 45 0.37488 28% [ 8,-2 ] 36 -> 48 0.13538 39 -> 52 0.23450 11% [ 5,-9 ] 39 -> 55 -0.23706 11% [ 5,-12 ] 41 -> 52 0.18766 41 -> 55 -0.20330 42 -> 45 -0.11748 Excited State 55: Singlet-A 61.85382 1000/cm 161.67 nm f=0.0000 30 -> 48 -0.20383 35 -> 47 0.19890 37 -> 45 0.53174 57% [ 7,-2 ] 37 -> 48 0.21464 38 -> 52 0.10396 Excited State 56: Singlet-B3 61.85382 1000/cm 161.67 nm f=0.0007 32 -> 45 -0.21075 32 -> 48 0.11058 33 -> 45 -0.14243 34 -> 47 0.42386 36% [ 10,-4 ] 36 -> 45 0.11308 36 -> 48 -0.37511 28% [ 8,-5 ] 42 -> 48 0.14685 Excited State 57: Singlet-B2 61.8756 1000/cm 161.61 nm f=0.0021 32 -> 47 -0.22846 10% [ 12,-4 ] 33 -> 47 -0.14342 34 -> 45 0.29493 17% [ 10,-2 ] 34 -> 48 -0.32208 21% [ 10,-5 ] 35 -> 44 -0.13138 36 -> 47 0.36974 27% [ 8,-4 ] 37 -> 46 0.11148 42 -> 47 -0.14761 Excited State 58: Singlet-B3 62.09418 1000/cm 161.05 nm f=0.0023 39 -> 46 0.12416 39 -> 58 0.26872 14% [ 5,-15 ] 40 -> 44 -0.11280 40 -> 57 0.35010 25% [ 4,-14 ] 40 -> 60 -0.25476 13% [ 4,-17 ] 41 -> 52 0.18717 41 -> 58 -0.31786 20% [ 3,-15 ] Excited State 59: Singlet-B2 62.09498 1000/cm 161.04 nm f=0.0219

6

35 -> 44 -0.14054 37 -> 46 0.13830 38 -> 51 -0.14825 39 -> 57 0.29675 18% [ 5,-14 ] 40 -> 46 0.13559 40 -> 52 -0.15506 40 -> 58 0.33045 22% [ 4,-15 ] 41 -> 57 -0.12090 41 -> 60 0.24518 12% [ 3,-17 ] 42 -> 50 -0.20113 Excited State 60: Singlet-B2 62.2329 1000/cm 160.69 nm f=0.0111 39 -> 49 -0.13186 39 -> 57 0.16633 39 -> 60 0.35397 25% [ 5,-17 ] 40 -> 58 -0.24970 12% [ 4,-15 ] 41 -> 57 0.39896 32% [ 3,-14 ] 42 -> 50 -0.13763 Excited State 61: Singlet-B1 62.30388 1000/cm 160.50 nm f=0.0009 30 -> 47 0.21574 35 -> 45 0.31592 20% [ 9,-2 ] 35 -> 48 -0.33818 23% [ 9,-5 ] 37 -> 47 0.43327 38% [ 7,-4 ] Excited State 62: Singlet-A 62.3684 1000/cm 160.34 nm f=0.0000 30 -> 45 -0.20467 35 -> 47 -0.41147 34% [ 9,-4 ] 37 -> 48 0.45140 41% [ 7,-5 ] Excited State 63: Singlet-A 62.78297 1000/cm 159.28 nm f=0.0000 32 -> 44 0.32759 21% [ 12,-1 ] 33 -> 44 0.21133 34 -> 46 0.34623 24% [ 10,-3 ] 36 -> 49 0.33810 23% [ 8,-6 ] 37 -> 48 0.14370 42 -> 49 -0.18702 Excited State 64: Singlet-B3 64.34365 1000/cm 155.41 nm f=0.0006 30 -> 44 -0.26399 14% [ 14,-1 ] 35 -> 46 0.36267 26% [ 9,-3 ] 37 -> 49 0.42958 37% [ 7,-6 ] 38 -> 50 -0.10189 39 -> 46 -0.12107 Excited State 65: Singlet-A 64.49851 1000/cm 155.04 nm f=0.0000 32 -> 44 -0.11271 34 -> 46 -0.13271 37 -> 45 0.14008 38 -> 46 0.44189 39% [ 6,-3 ] 38 -> 52 -0.15523 42 -> 44 0.19955 42 -> 49 -0.34960 24% [ 2,-6 ] 43 -> 46 -0.17139 Excited State 66: Singlet-B1 64.59126 1000/cm 154.82 nm f=0.0196 34 -> 44 0.12397 38 -> 44 -0.21200 38 -> 49 0.41548 35% [ 6,-6 ] 38 -> 53 -0.11786 42 -> 46 -0.32626 21% [ 2,-3 ] 42 -> 52 0.15462 42 -> 55 -0.20504 Excited State 67: Singlet-B2 64.68967 1000/cm 154.58 nm f=0.0090 38 -> 51 0.24726 12% [ 6,-8 ] 39 -> 57 0.22495 10% [ 5,-14 ] 39 -> 60 0.11571 40 -> 58 0.11097 41 -> 60 0.19563 42 -> 47 0.12884 42 -> 50 0.32547 21% [ 2,-7 ] 43 -> 51 0.19120 43 -> 61 0.29934 18% [ 1,-18 ] Excited State 68: Singlet-B3 64.73725 1000/cm 154.47 nm f=0.0030 37 -> 49 0.10436 38 -> 47 0.15369 38 -> 50 0.35374 25% [ 6,-7 ] 42 -> 51 0.27428 15% [ 2,-8 ] 42 -> 56 0.11044 43 -> 54 0.26278 14% [ 1,-11 ] 43 -> 59 -0.24813 12% [ 1,-16 ] Excited State 69: Singlet-B3 65.34136 1000/cm 153.04 nm f=0.0018 34 -> 47 -0.13262 38 -> 47 0.47930 46% [ 6,-4 ] 42 -> 45 -0.25125 13% [ 2,-2 ] 42 -> 48 0.29654 18% [ 2,-5 ] 43 -> 47 -0.13286 Excited State 70: Singlet-B2 65.39218 1000/cm 152.92 nm f=0.0187 32 -> 47 -0.11671 38 -> 45 -0.30546 19% [ 6,-2 ] 38 -> 48 0.38564 30% [ 6,-5 ] 42 -> 47 0.37220 28% [ 2,-4 ] 42 -> 50 -0.11367 43 -> 48 -0.10221 Excited State 71: Singlet-A 65.65108 1000/cm 152.32 nm f=0.0000 39 -> 47 -0.32388 21% [ 5,-4 ] 40 -> 45 -0.31572 20% [ 4,-2 ] 40 -> 48 0.38190 29% [ 4,-5 ] 41 -> 47 0.37696 28% [ 3,-4 ] Excited State 72: Singlet-B1 65.6543 1000/cm 152.31 nm f=0.0000 39 -> 45 0.20725 39 -> 48 -0.24900 12% [ 5,-5 ] 40 -> 47 0.49494 49% [ 4,-4 ]

41 -> 45 -0.24059 12% [ 3,-2 ] 41 -> 48 0.29127 17% [ 3,-5 ] Excited State 73: Singlet-B2 65.7769 1000/cm 152.03 nm f=0.0064 39 -> 44 -0.12369 39 -> 49 0.29899 18% [ 5,-6 ] 40 -> 46 0.42259 36% [ 4,-3 ] 40 -> 55 0.13119 40 -> 58 -0.11995 41 -> 44 0.14243 41 -> 49 -0.33368 22% [ 3,-6 ] 41 -> 53 0.11044 Excited State 74: Singlet-B3 65.86643 1000/cm 151.82 nm f=0.0016 35 -> 46 0.11511 37 -> 49 0.11278 39 -> 46 0.25389 13% [ 5,-3 ] 40 -> 44 -0.17503 40 -> 49 0.43040 37% [ 4,-6 ] 40 -> 53 -0.13326 41 -> 46 -0.31663 20% [ 3,-3 ] Excited State 75: Singlet-B3 68.83293 1000/cm 145.28 nm f=0.0341 38 -> 50 -0.11476 38 -> 54 0.27821 15% [ 6,-11 ] 38 -> 59 -0.25436 13% [ 6,-16 ] 42 -> 56 -0.13000 42 -> 61 0.34937 24% [ 2,-18 ] 42 -> 62 -0.13052 43 -> 63 0.24185 12% [ 1,-20 ] 43 -> 65 -0.26053 14% [ 1,-22 ] Excited State 76: Singlet-B2 69.02489 1000/cm 144.87 nm f=0.0031 38 -> 51 0.14687 38 -> 61 0.28795 17% [ 6,-18 ] 42 -> 50 -0.18178 42 -> 54 0.29635 18% [ 2,-11 ] 42 -> 59 -0.26983 15% [ 2,-16 ] 42 -> 65 0.10480 43 -> 56 -0.12770 43 -> 62 0.28672 16% [ 1,-19 ] 43 -> 64 0.18846 Excited State 77: Singlet-B1 69.46124 1000/cm 143.96 nm f=0.0000 28 -> 44 0.10898 33 -> 46 -0.12036 33 -> 55 -0.11012 34 -> 49 0.10525 36 -> 52 0.19417 38 -> 53 0.29665 18% [ 6,-10 ] 42 -> 52 0.33371 22% [ 2,-9 ] 43 -> 49 0.13955 43 -> 53 0.26460 14% [ 1,-10 ] Excited State 78: Singlet-B1 69.77901 1000/cm 143.31 nm f=0.0030 39 -> 51 0.11976 39 -> 62 0.14797 40 -> 50 -0.33538 22% [ 4,-7 ] 40 -> 54 0.26113 14% [ 4,-11 ] 40 -> 59 -0.26204 14% [ 4,-16 ] 40 -> 63 -0.15426 41 -> 56 -0.10476 41 -> 61 0.33892 23% [ 3,-18 ] Excited State 79: Singlet-A 69.80321 1000/cm 143.26 nm f=0.0000 39 -> 50 0.17611 39 -> 54 -0.22365 10% [ 5,-11 ] 39 -> 59 0.21902 10% [ 5,-16 ] 40 -> 56 -0.10572 40 -> 61 0.32297 21% [ 4,-18 ] 40 -> 62 -0.15856 41 -> 50 -0.29583 18% [ 3,-7 ] 41 -> 54 0.16718 41 -> 59 -0.17279 41 -> 63 -0.14151 41 -> 65 0.10548 43 -> 66 0.10518 Excited State 80: Singlet-A 69.9113 1000/cm 143.04 nm f=0.0000 38 -> 52 -0.11976 39 -> 50 0.25920 13% [ 5,-7 ] 39 -> 54 0.22691 10% [ 5,-11 ] 39 -> 59 -0.21407 39 -> 63 0.10191 39 -> 65 -0.13600 41 -> 50 0.11099 41 -> 54 0.26700 14% [ 3,-11 ] 41 -> 59 -0.24400 12% [ 3,-16 ] 42 -> 53 -0.15639 43 -> 52 -0.10743 43 -> 55 -0.13046 43 -> 66 -0.10260 Orbital symmetries: Occupied (A) (B1) (A) (B1) (B2) (A) (B3) (B2) (B1) (B3) (A) (B2) (B1) (A) (A) (B3) (B1) (B2) (A) (B1) (B3) (A) (B2) (B1) (B2) (B3) (B1) (B2) (B3) (A) (B2) (B3) (B3) (B2) (B1) (B3) (A) (B2) (B1) (A) (B1) (B3) (B2) Virtual (B3) (A) (B2) (B1) (A) (B3) (B1) (A) (B2) (B3) (B1) (B2) (A) (B3) (B2) (B1) (B3) (A) (A) (B1) (A) (B1) (B2) (B3) (B2) (A) (B1) (B1) (A) (B3) (B2) (B3) (B1) (A) (B1) (B2) (B3) (B2) (B3) (B2) (B3) (A) (B1) Alpha occ. eigenvalues -- -1.65926 -1.62017 -1.57306 -1.36212 -1.25761 Alpha occ. eigenvalues -- -1.25026 -1.22773 -1.19352 -1.10533 -1.01448 Alpha occ. eigenvalues -- -1.00418 -0.94161 -0.91487 -0.89989 -0.89361 Alpha occ. eigenvalues -- -0.86923 -0.81547 -0.69997 -0.69336 -0.66123

Alpha occ. eigenvalues -- -0.64725 -0.61530 -0.60437 -0.59894 -0.57226 Alpha occ. eigenvalues -- -0.56368 -0.55569 -0.54926 -0.51056 -0.49789 Alpha occ. eigenvalues -- -0.48774 -0.47989 -0.46942 -0.45835 -0.45642 Alpha occ. eigenvalues -- -0.43926 -0.43710 -0.36167 -0.33847 -0.33570 Alpha occ. eigenvalues -- -0.33427 -0.32933 -0.28927 Alpha virt. eigenvalues -- -0.00293 0.02320 0.02474 0.02492 0.02649 Alpha virt. eigenvalues -- 0.04899 0.09047 0.09761 0.10301 0.11159 Alpha virt. eigenvalues -- 0.11394 0.11932 0.12606 0.13497 0.14184 Alpha virt. eigenvalues -- 0.14218 0.14878 0.14894 0.19207 0.19372 Alpha virt. eigenvalues -- 0.20392 0.20994 0.21062 0.21147 0.21209 Alpha virt. eigenvalues -- 0.26472 0.27040 0.31228 0.31367 0.32630 Alpha virt. eigenvalues -- 0.33035 0.33291 0.33704 0.37337 0.40016 Alpha virt. eigenvalues -- 0.41059 0.41898 0.42796 0.45045 0.46011 Alpha virt. eigenvalues -- 0.46685 0.46738 0.51209 Normal termination of Gaussian 09

7

****************************************** Gaussian 09: AM64L-G09RevA.02 11-Jun-2009 18-Jan-2013 ****************************************** ---------------- #t zindo(nst=80) ---------------- ------------------------------------------------------- Terphenyl, planar D2h symmetry [B3LYP/6-31+G(d,p) geom] -------------------------------------------------------

--------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.443413 2 6 0 0.000000 0.000000 -1.443413 3 6 0 0.000000 1.192256 0.695649 4 6 0 0.000000 -1.192256 0.695649 5 6 0 0.000000 1.192256 -0.695649 6 6 0 0.000000 -1.192256 -0.695649 7 6 0 0.000000 0.000000 2.935688 8 6 0 0.000000 0.000000 -2.935688 9 6 0 0.000000 -1.200814 3.673334 10 6 0 0.000000 -1.200814 -3.673334 11 6 0 0.000000 1.200814 3.673334 12 6 0 0.000000 1.200814 -3.673334 13 6 0 0.000000 -1.202561 5.068074 14 6 0 0.000000 -1.202561 -5.068074 15 6 0 0.000000 1.202561 5.068074 16 6 0 0.000000 1.202561 -5.068074 17 6 0 0.000000 0.000000 5.778086 18 6 0 0.000000 0.000000 -5.778086 19 1 0 0.000000 2.153762 1.195616 20 1 0 0.000000 -2.153762 1.195616 21 1 0 0.000000 2.153762 -1.195616 22 1 0 0.000000 -2.153762 -1.195616 23 1 0 0.000000 -2.156748 3.162886 24 1 0 0.000000 -2.156748 -3.162886 25 1 0 0.000000 2.156748 3.162886 26 1 0 0.000000 2.156748 -3.162886 27 1 0 0.000000 -2.149796 5.599960 28 1 0 0.000000 -2.149796 -5.599960 29 1 0 0.000000 2.149796 5.599960 30 1 0 0.000000 2.149796 -5.599960 31 1 0 0.000000 0.000000 6.863991 32 1 0 0.000000 0.000000 -6.863991 --------------------------------------------------------------------- *********************************************************************** Excited states from <AA,BB:AA,BB> singles matrix: *********************************************************************** Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -3.4576 11.9553 1.1352 2 0.0000 -0.1617 0.0000 0.0262 0.0027 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.2001 0.0000 0.0401 0.0043 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.2049 0.0000 0.0420 0.0055 7 0.0000 0.0000 0.0260 0.0007 0.0001 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -3.3353 11.1244 1.5511 11 0.0000 3.0831 0.0000 9.5057 1.3302 12 -0.0764 0.0000 0.0000 0.0058 0.0008 13 0.0000 0.0000 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.3022 0.0913 0.0137 16 0.0000 0.0000 0.0000 0.0000 0.0000 17 -0.0148 0.0000 0.0000 0.0002 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0000 0.2124 0.0000 0.0451 0.0073 20 0.0000 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 22 0.0000 0.0000 1.0818 1.1703 0.1894 23 0.0000 0.0000 0.0000 0.0000 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 25 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0000 -1.8913 0.0000 3.5771 0.5993 29 0.0000 0.0000 0.0000 0.0000 0.0000 30 0.0000 0.0000 0.2726 0.0743 0.0127 31 0.0000 0.0000 0.0000 0.0000 0.0000 32 0.0000 0.0000 -0.0305 0.0009 0.0002 33 0.0000 0.0000 0.0000 0.0000 0.0000 34 0.0000 0.0000 0.0000 0.0000 0.0000 35 0.0000 0.0000 0.4378 0.1917 0.0331 36 0.0000 0.0000 0.0000 0.0000 0.0000 37 0.0000 0.5605 0.0000 0.3142 0.0550 38 0.0000 0.0000 0.0000 0.0000 0.0000

39 0.0478 0.0000 0.0000 0.0023 0.0004 40 0.0000 0.0000 -0.3435 0.1180 0.0209 41 0.0018 0.0000 0.0000 0.0000 0.0000 42 0.0496 0.0000 0.0000 0.0025 0.0004 43 0.0000 0.0000 0.0000 0.0000 0.0000 44 0.0000 0.0000 0.0000 0.0000 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 46 0.0000 0.0000 0.0000 0.0000 0.0000 47 0.0000 0.0000 0.0000 0.0000 0.0000 48 0.0463 0.0000 0.0000 0.0021 0.0004 49 0.0000 0.0000 0.0000 0.0000 0.0000 50 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.0000 0.0000 0.0000 0.0000 0.0000 52 0.0000 -0.0016 0.0000 0.0000 0.0000 53 0.0000 0.0000 0.0000 0.0000 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 55 0.0000 0.0000 0.0000 0.0000 0.0000 56 0.0000 0.0000 0.0000 0.0000 0.0000 57 0.0290 0.0000 0.0000 0.0008 0.0002 58 0.0000 0.0000 0.0000 0.0000 0.0000 59 0.0000 -0.9321 0.0000 0.8688 0.1650 60 0.0000 0.0000 0.0000 0.0000 0.0000 61 0.0000 0.0000 0.0000 0.0000 0.0000 62 0.0000 0.0000 0.0000 0.0000 0.0000 63 0.0000 0.0000 0.0000 0.0000 0.0000 64 -0.0021 0.0000 0.0000 0.0000 0.0000 65 0.0000 0.0000 0.0000 0.0000 0.0000 66 0.0000 0.0000 0.0000 0.0000 0.0000 67 0.0000 0.0000 0.0011 0.0000 0.0000 68 0.0000 0.0000 0.0000 0.0000 0.0000 69 0.0000 0.1394 0.0000 0.0194 0.0039 70 0.0458 0.0000 0.0000 0.0021 0.0004 71 0.0000 0.0000 0.0000 0.0000 0.0000 72 0.0000 0.0000 -0.3394 0.1152 0.0237 73 0.0000 0.0000 0.0000 0.0000 0.0000 74 0.0000 0.0000 0.0000 0.0000 0.0000 75 0.0000 -0.3593 0.0000 0.1291 0.0268 76 0.0000 0.0000 0.0000 0.0000 0.0000 77 0.0000 0.0000 0.0000 0.0000 0.0000 78 0.0000 0.0000 0.0000 0.0000 0.0000 79 0.0000 0.0000 0.0000 0.0000 0.0000 80 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: ================================================================ The notation [ i,-j ] indicates promotion of an electron from the i'th highest occupied to the j'th lowest unoccupied MO /js-l ================================================================ Excited State 1: Singlet-B1U 31.25961 1000/cm 319.90 nm f=1.1352 42 -> 45 -0.15521 43 -> 44 0.67176 90% [ 1,-1 ] Excited State 2: Singlet-B2U 34.06723 1000/cm 293.54 nm f=0.0027 38 -> 48 0.13061 39 -> 44 0.29447 17% [ 5,-1 ] 39 -> 49 0.13895 41 -> 44 0.27205 15% [ 3,-1 ] 41 -> 49 0.10221 43 -> 46 0.34866 24% [ 1,-3 ] 43 -> 48 0.40180 32% [ 1,-5 ] Excited State 3: Singlet-B3G 35.49725 1000/cm 281.71 nm f=0.0000 38 -> 47 -0.11600 39 -> 45 -0.17935 40 -> 44 0.32373 21% [ 4,-1 ] 40 -> 49 -0.13906 41 -> 45 0.22356 10% [ 3,-2 ] 42 -> 46 -0.24931 12% [ 2,-3 ] 42 -> 48 0.17608 43 -> 47 0.43156 37% [ 1,-4 ] Excited State 4: Singlet-B2U 35.5037 1000/cm 281.66 nm f=0.0043 38 -> 46 -0.10172 39 -> 44 -0.23588 11% [ 5,-1 ] 40 -> 45 0.28608 16% [ 4,-2 ] 41 -> 44 0.22431 10% [ 3,-1 ] 41 -> 49 -0.12091 42 -> 47 -0.30373 18% [ 2,-4 ] 43 -> 46 0.32482 21% [ 1,-3 ] 43 -> 48 -0.28348 16% [ 1,-5 ] Excited State 5: Singlet-AG 38.57183 1000/cm 259.26 nm f=0.0000 40 -> 46 -0.13778 41 -> 47 -0.13279 42 -> 44 -0.34164 23% [ 2,-1 ] 42 -> 49 0.10626 43 -> 45 0.54216 59% [ 1,-2 ] Excited State 6: Singlet-B2U 42.79092 1000/cm 233.69 nm f=0.0055 39 -> 44 0.19565 39 -> 49 0.10933 40 -> 45 0.14820 41 -> 44 0.47502 45% [ 3,-1 ] 43 -> 46 -0.38751 30% [ 1,-3 ] 43 -> 48 -0.16159 Excited State 7: Singlet-B1U 43.04014 1000/cm 232.34 nm f=0.0001 38 -> 44 0.15097 39 -> 46 -0.25151 13% [ 5,-3 ] 40 -> 47 0.26306 14% [ 4,-4 ] 41 -> 48 -0.25691 13% [ 3,-5 ] 42 -> 45 0.26001 14% [ 2,-2 ] 43 -> 49 0.41921 35% [ 1,-6 ] Excited State 8: Singlet-B3G 44.90006 1000/cm 222.72 nm f=0.0000 39 -> 45 -0.13341 40 -> 44 0.44721 40% [ 4,-1 ]

41 -> 45 0.22784 10% [ 3,-2 ] 42 -> 46 0.12721 43 -> 47 -0.43382 38% [ 1,-4 ] Excited State 9: Singlet-AG 45.46223 1000/cm 219.96 nm f=0.0000 38 -> 45 0.16336 40 -> 46 0.10829 41 -> 47 0.10562 42 -> 44 0.50945 52% [ 2,-1 ] 42 -> 49 0.13647 43 -> 45 0.38522 30% [ 1,-2 ] Excited State 10: Singlet-B1U 45.90422 1000/cm 217.85 nm f=1.5511 39 -> 48 0.41577 35% [ 5,-5 ] 40 -> 47 0.31825 20% [ 4,-4 ] 41 -> 46 0.41042 34% [ 3,-3 ] 41 -> 48 0.12136 Excited State 11: Singlet-B2U 46.06875 1000/cm 217.07 nm f=1.3302 39 -> 44 0.45169 41% [ 5,-1 ] 40 -> 45 -0.20901 41 -> 44 -0.11865 43 -> 46 0.17119 43 -> 48 -0.41377 34% [ 1,-5 ] Excited State 12: Singlet-B3U 47.18745 1000/cm 211.92 nm f=0.0008 42 -> 51 0.20459 43 -> 50 0.64952 84% [ 1,-7 ] Excited State 13: Singlet-AG 47.41732 1000/cm 210.89 nm f=0.0000 39 -> 47 -0.25902 13% [ 5,-4 ] 40 -> 46 0.33608 23% [ 4,-3 ] 40 -> 48 -0.24510 12% [ 4,-5 ] 41 -> 47 0.32564 21% [ 3,-4 ] 42 -> 44 -0.26571 14% [ 2,-1 ] 42 -> 49 -0.14364 43 -> 52 -0.15925 Excited State 14: Singlet-B2G 48.64811 1000/cm 205.56 nm f=0.0000 42 -> 50 0.26204 14% [ 2,-7 ] 42 -> 53 0.11466 43 -> 51 0.60370 73% [ 1,-8 ] 43 -> 56 0.17753 Excited State 15: Singlet-B1U 49.54177 1000/cm 201.85 nm f=0.0137 38 -> 44 -0.20504 39 -> 46 0.25095 13% [ 5,-3 ] 39 -> 48 0.12728 40 -> 47 -0.19578 41 -> 48 0.24999 12% [ 3,-5 ] 43 -> 49 0.49182 48% [ 1,-6 ] Excited State 16: Singlet-B3G 52.29212 1000/cm 191.23 nm f=0.0000 39 -> 45 0.44473 40% [ 5,-2 ] 39 -> 52 -0.15627 41 -> 45 0.41416 34% [ 3,-2 ] 41 -> 52 -0.12062 42 -> 46 0.17550 42 -> 48 0.19039 Excited State 17: Singlet-B3U 52.86558 1000/cm 189.16 nm f=0.0000 38 -> 50 -0.15818 42 -> 51 0.31270 20% [ 2,-8 ] 42 -> 56 -0.14157 43 -> 53 0.56024 63% [ 1,-10 ] 43 -> 58 -0.15284 Excited State 18: Singlet-B3G 52.93495 1000/cm 188.91 nm f=0.0000 38 -> 47 0.13256 40 -> 44 0.25802 13% [ 4,-1 ] 40 -> 49 0.25283 13% [ 4,-6 ] 41 -> 45 -0.24896 12% [ 3,-2 ] 42 -> 46 0.40837 33% [ 2,-3 ] 42 -> 48 0.26264 14% [ 2,-5 ] 43 -> 47 0.18691 Excited State 19: Singlet-B2U 53.11078 1000/cm 188.28 nm f=0.0073 38 -> 46 0.13424 39 -> 44 -0.24928 12% [ 5,-1 ] 39 -> 49 -0.22075 10% [ 5,-6 ] 40 -> 45 -0.28601 16% [ 4,-2 ] 40 -> 52 -0.14134 41 -> 44 0.27808 15% [ 3,-1 ] 41 -> 49 0.29099 17% [ 3,-6 ] 42 -> 47 0.20898 43 -> 46 0.18234 43 -> 48 -0.13227 Excited State 20: Singlet-AU 53.1874 1000/cm 188.01 nm f=0.0000 32 -> 49 -0.13503 35 -> 45 -0.19618 37 -> 44 0.62849 79% [ 7,-1 ] 37 -> 49 0.12548 Excited State 21: Singlet-AG 53.22047 1000/cm 187.90 nm f=0.0000 38 -> 45 -0.18078 40 -> 46 0.14852 41 -> 47 0.13082 42 -> 49 0.29741 18% [ 2,-6 ] 42 -> 54 0.11501 43 -> 52 0.51376 53% [ 1,-9 ] 43 -> 55 -0.14339 Excited State 22: Singlet-B1U 53.27209 1000/cm 187.72 nm f=0.1894 38 -> 44 0.41356 34% [ 6,-1 ] 39 -> 46 0.14613 40 -> 47 -0.16747 41 -> 48 0.17878 42 -> 45 0.41836 35% [ 2,-2 ]

8

43 -> 54 0.11804 Excited State 23: Singlet-B3G 53.3471 1000/cm 187.45 nm f=0.0000 39 -> 45 -0.30866 19% [ 5,-2 ] 40 -> 44 -0.26326 14% [ 4,-1 ] 40 -> 49 -0.26355 14% [ 4,-6 ] 41 -> 52 0.11502 42 -> 46 0.17132 42 -> 48 0.43432 38% [ 2,-5 ] 43 -> 47 -0.13506 Excited State 24: Singlet-AU 54.7126 1000/cm 182.77 nm f=0.0000 39 -> 50 0.40863 33% [ 5,-7 ] 39 -> 53 -0.26007 14% [ 5,-10 ] 41 -> 50 0.44887 40% [ 3,-7 ] 41 -> 53 -0.13789 Excited State 25: Singlet-B1G 55.01021 1000/cm 181.79 nm f=0.0000 39 -> 51 -0.27847 16% [ 5,-8 ] 40 -> 50 -0.34852 24% [ 4,-7 ] 40 -> 53 -0.31424 20% [ 4,-10 ] 41 -> 51 0.37149 28% [ 3,-8 ] 43 -> 57 -0.16251 Excited State 26: Singlet-AU 55.10619 1000/cm 181.47 nm f=0.0000 39 -> 50 0.30947 19% [ 5,-7 ] 39 -> 53 0.14538 40 -> 51 0.46475 43% [ 4,-8 ] 40 -> 56 -0.11072 41 -> 50 -0.19741 41 -> 53 -0.28891 17% [ 3,-10 ] Excited State 27: Singlet-B3G 55.11506 1000/cm 181.44 nm f=0.0000 38 -> 47 -0.29392 17% [ 6,-4 ] 39 -> 45 0.18550 40 -> 49 0.22288 10% [ 4,-6 ] 41 -> 45 -0.15556 42 -> 46 -0.32438 21% [ 2,-3 ] 42 -> 48 0.33628 23% [ 2,-5 ] 43 -> 47 -0.23203 11% [ 1,-4 ] Excited State 28: Singlet-B2U 55.15378 1000/cm 181.31 nm f=0.5993 38 -> 46 0.23260 11% [ 6,-3 ] 38 -> 48 -0.17904 39 -> 49 0.15087 40 -> 45 0.24474 12% [ 4,-2 ] 41 -> 49 -0.16972 42 -> 47 0.46352 43% [ 2,-4 ] 43 -> 46 0.19376 43 -> 48 -0.12289 Excited State 29: Singlet-B2G 55.2667 1000/cm 180.94 nm f=0.0000 38 -> 51 0.16551 42 -> 53 -0.33315 22% [ 2,-10 ] 43 -> 56 0.52997 56% [ 1,-13 ] 43 -> 60 -0.18885 Excited State 30: Singlet-B1U 56.38619 1000/cm 177.35 nm f=0.0127 39 -> 46 -0.32694 21% [ 5,-3 ] 39 -> 48 0.27579 15% [ 5,-5 ] 41 -> 46 -0.32643 21% [ 3,-3 ] 41 -> 48 0.12697 42 -> 52 0.19706 42 -> 55 0.12165 43 -> 54 0.34111 23% [ 1,-11 ] Excited State 31: Singlet-AG 56.52008 1000/cm 176.93 nm f=0.0000 39 -> 47 0.42557 36% [ 5,-4 ] 40 -> 46 -0.24749 12% [ 4,-3 ] 40 -> 48 -0.30502 19% [ 4,-5 ] 41 -> 47 0.36440 27% [ 3,-4 ] 43 -> 55 0.15017 Excited State 32: Singlet-B1U 56.61687 1000/cm 176.63 nm f=0.0002 39 -> 46 -0.34702 24% [ 5,-3 ] 39 -> 48 -0.30540 19% [ 5,-5 ] 41 -> 46 0.24805 12% [ 3,-3 ] 41 -> 48 0.47258 45% [ 3,-5 ] Excited State 33: Singlet-AG 56.66526 1000/cm 176.48 nm f=0.0000 39 -> 47 0.32983 22% [ 5,-4 ] 40 -> 46 0.32031 21% [ 4,-3 ] 40 -> 48 0.47392 45% [ 4,-5 ] 41 -> 47 0.24072 12% [ 3,-4 ] Excited State 34: Singlet-B1G 56.74188 1000/cm 176.24 nm f=0.0000 38 -> 61 0.15173 40 -> 50 -0.10321 41 -> 51 0.10623 42 -> 59 -0.17433 43 -> 57 0.60205 72% [ 1,-14 ] 43 -> 61 0.19172 Excited State 35: Singlet-B1U 56.92739 1000/cm 175.66 nm f=0.0331 38 -> 44 -0.13241 38 -> 49 -0.12358 39 -> 46 0.19336 39 -> 48 -0.28452 16% [ 5,-5 ] 41 -> 46 0.23897 11% [ 3,-3 ] 41 -> 48 -0.14520 42 -> 52 0.23126 11% [ 2,-9 ] 42 -> 55 0.14301 43 -> 54 0.42232 36% [ 1,-11 ] Excited State 36: Singlet-B1G 57.54844 1000/cm 173.77 nm f=0.0000 32 -> 45 -0.17029 35 -> 44 0.47029 44% [ 9,-1 ] 35 -> 49 -0.15926 37 -> 45 -0.43008 37% [ 7,-2 ]

Excited State 37: Singlet-B2U 57.66297 1000/cm 173.42 nm f=0.0550 39 -> 44 -0.15605 39 -> 49 0.47824 46% [ 5,-6 ] 39 -> 54 -0.15864 41 -> 44 -0.15365 41 -> 49 0.40570 33% [ 3,-6 ] 41 -> 54 -0.11903 Excited State 38: Singlet-AG 57.72991 1000/cm 173.22 nm f=0.0000 38 -> 52 -0.14509 42 -> 54 0.27334 15% [ 2,-11 ] 43 -> 55 0.58418 68% [ 1,-12 ] Excited State 39: Singlet-B3U 57.85654 1000/cm 172.84 nm f=0.0004 32 -> 46 0.11952 32 -> 48 0.12047 34 -> 45 -0.21214 36 -> 44 0.49483 49% [ 8,-1 ] 37 -> 46 -0.19763 37 -> 48 -0.33407 22% [ 7,-5 ] Excited State 40: Singlet-B1U 58.28159 1000/cm 171.58 nm f=0.0209 38 -> 44 0.43807 38% [ 6,-1 ] 38 -> 49 0.21111 42 -> 45 -0.40404 33% [ 2,-2 ] 43 -> 44 -0.16008 43 -> 49 0.15018 43 -> 54 0.11631 Excited State 41: Singlet-B3U 58.4058 1000/cm 171.22 nm f=0.0000 36 -> 44 -0.12701 37 -> 46 -0.16579 37 -> 48 -0.15698 38 -> 53 -0.15673 42 -> 56 -0.30394 18% [ 2,-13 ] 42 -> 60 -0.19387 43 -> 58 0.47324 45% [ 1,-15 ] Excited State 42: Singlet-B3U 58.49372 1000/cm 170.96 nm f=0.0004 32 -> 48 -0.18113 34 -> 45 -0.10302 36 -> 44 0.35671 25% [ 8,-1 ] 37 -> 46 0.34492 24% [ 7,-3 ] 37 -> 48 0.30557 19% [ 7,-5 ] 42 -> 56 -0.13865 43 -> 58 0.20902 Excited State 43: Singlet-B2G 59.27849 1000/cm 168.70 nm f=0.0000 38 -> 56 -0.18402 41 -> 57 -0.12310 42 -> 58 -0.32330 21% [ 2,-15 ] 43 -> 60 0.53954 58% [ 1,-17 ] Excited State 44: Singlet-AU 59.53659 1000/cm 167.96 nm f=0.0000 38 -> 59 -0.15214 42 -> 57 -0.32831 22% [ 2,-14 ] 42 -> 61 0.22938 11% [ 2,-18 ] 43 -> 59 0.53620 58% [ 1,-16 ] Excited State 45: Singlet-AG 59.64064 1000/cm 167.67 nm f=0.0000 33 -> 44 0.12881 38 -> 45 -0.32957 22% [ 6,-2 ] 38 -> 55 0.12454 42 -> 49 0.42004 35% [ 2,-6 ] 42 -> 54 -0.20483 43 -> 45 -0.12338 43 -> 52 -0.32767 21% [ 1,-9 ] Excited State 46: Singlet-B1G 59.72855 1000/cm 167.42 nm f=0.0000 39 -> 51 0.38408 30% [ 5,-8 ] 39 -> 56 0.27675 15% [ 5,-13 ] 39 -> 60 -0.23150 11% [ 5,-17 ] 41 -> 51 0.29595 18% [ 3,-8 ] 41 -> 56 0.27821 15% [ 3,-13 ] 41 -> 60 -0.17358 Excited State 47: Singlet-B2G 60.06247 1000/cm 166.49 nm f=0.0000 32 -> 47 0.23480 11% [ 12,-4 ] 34 -> 44 -0.16064 35 -> 46 -0.36086 26% [ 9,-3 ] 35 -> 48 0.25314 13% [ 9,-5 ] 36 -> 45 0.13884 37 -> 47 0.42449 36% [ 7,-4 ] Excited State 48: Singlet-B3U 60.24152 1000/cm 166.00 nm f=0.0004 32 -> 46 -0.21925 10% [ 12,-3 ] 32 -> 48 0.10877 35 -> 47 0.45318 41% [ 9,-4 ] 36 -> 44 0.13391 37 -> 46 -0.30456 19% [ 7,-3 ] 37 -> 48 0.32393 21% [ 7,-5 ] Excited State 49: Singlet-B2G 60.54075 1000/cm 165.18 nm f=0.0000 31 -> 45 0.17665 34 -> 44 0.50568 51% [ 10,-1 ] 34 -> 49 -0.13417 35 -> 46 -0.13114 36 -> 45 -0.35077 25% [ 8,-2 ] 37 -> 47 0.15255 Excited State 50: Singlet-B3G 60.78836 1000/cm 164.50 nm f=0.0000 39 -> 45 -0.15901 39 -> 52 0.21767 39 -> 55 0.18614 40 -> 44 -0.15039 40 -> 54 0.42538 36% [ 4,-11 ] 41 -> 45 0.13802 41 -> 52 -0.32416 21% [ 3,-9 ]

41 -> 55 -0.18351 Excited State 51: Singlet-B1G 60.7924 1000/cm 164.49 nm f=0.0000 38 -> 57 0.19676 39 -> 56 -0.13452 40 -> 58 0.13397 42 -> 59 0.33283 22% [ 2,-16 ] 43 -> 61 0.51571 53% [ 1,-18 ] Excited State 52: Singlet-B2U 60.79965 1000/cm 164.47 nm f=0.0000 39 -> 54 0.25687 13% [ 5,-11 ] 40 -> 45 -0.20765 40 -> 52 0.38739 30% [ 4,-9 ] 40 -> 55 0.26028 14% [ 4,-12 ] 41 -> 44 0.11477 41 -> 54 -0.33968 23% [ 3,-11 ] Excited State 53: Singlet-AU 61.03759 1000/cm 163.83 nm f=0.0000 32 -> 44 -0.38102 29% [ 12,-1 ] 35 -> 45 0.40353 33% [ 9,-2 ] 37 -> 49 0.39036 30% [ 7,-6 ] Excited State 54: Singlet-AU 61.37473 1000/cm 162.93 nm f=0.0000 39 -> 50 0.12543 39 -> 53 -0.16004 39 -> 58 -0.23729 11% [ 5,-15 ] 40 -> 56 0.41709 35% [ 4,-13 ] 40 -> 60 0.23353 11% [ 4,-17 ] 41 -> 50 -0.13313 41 -> 53 0.19482 41 -> 58 0.30650 19% [ 3,-15 ] Excited State 55: Singlet-B1G 61.42312 1000/cm 162.80 nm f=0.0000 39 -> 56 -0.25133 13% [ 5,-13 ] 39 -> 60 -0.12604 40 -> 50 -0.17999 40 -> 53 0.23709 11% [ 4,-10 ] 40 -> 58 0.36710 27% [ 4,-15 ] 41 -> 56 0.30767 19% [ 3,-13 ] 41 -> 60 0.18057 42 -> 59 -0.11585 43 -> 61 -0.18946 Excited State 56: Singlet-B2G 61.49491 1000/cm 162.61 nm f=0.0000 38 -> 51 -0.13622 39 -> 57 0.26420 14% [ 5,-14 ] 39 -> 61 0.30756 19% [ 5,-18 ] 40 -> 59 0.12878 41 -> 57 0.36711 27% [ 3,-14 ] 41 -> 61 0.16144 42 -> 50 0.28255 16% [ 2,-7 ] 43 -> 60 0.11897 Excited State 57: Singlet-B3U 61.87157 1000/cm 161.62 nm f=0.0002 39 -> 59 -0.28557 16% [ 5,-16 ] 40 -> 57 0.38763 30% [ 4,-14 ] 40 -> 61 -0.27896 16% [ 4,-18 ] 41 -> 59 0.36833 27% [ 3,-16 ] 42 -> 51 -0.10863 Excited State 58: Singlet-B2G 62.00062 1000/cm 161.29 nm f=0.0000 39 -> 57 -0.37387 28% [ 5,-14 ] 40 -> 59 0.44176 39% [ 4,-16 ] 41 -> 57 0.16435 41 -> 61 -0.30753 19% [ 3,-18 ] Excited State 59: Singlet-B2U 62.51277 1000/cm 159.97 nm f=0.1650 38 -> 46 0.40792 33% [ 6,-3 ] 38 -> 48 0.52110 54% [ 6,-5 ] 43 -> 48 -0.10980 Excited State 60: Singlet-B3G 62.52165 1000/cm 159.95 nm f=0.0000 39 -> 45 -0.13664 39 -> 52 -0.35975 26% [ 5,-9 ] 39 -> 55 0.36197 26% [ 5,-12 ] 41 -> 45 -0.13878 41 -> 52 -0.26634 14% [ 3,-9 ] 41 -> 55 0.33023 22% [ 3,-12 ] Excited State 61: Singlet-B1G 62.72329 1000/cm 159.43 nm f=0.0000 31 -> 47 0.27943 16% [ 13,-4 ] 34 -> 46 0.40515 33% [ 10,-3 ] 34 -> 48 -0.27993 16% [ 10,-5 ] 36 -> 47 -0.38868 30% [ 8,-4 ] Excited State 62: Singlet-AU 62.737 1000/cm 159.40 nm f=0.0000 31 -> 46 0.21995 10% [ 13,-3 ] 31 -> 48 -0.17130 34 -> 47 0.49129 48% [ 10,-4 ] 36 -> 46 -0.33875 23% [ 8,-3 ] 36 -> 48 0.19582 Excited State 63: Singlet-AU 63.02978 1000/cm 158.66 nm f=0.0000 31 -> 46 0.17269 31 -> 48 0.19869 36 -> 46 0.35896 26% [ 8,-3 ] 36 -> 48 0.51536 53% [ 8,-5 ] Excited State 64: Singlet-B3U 64.35413 1000/cm 155.39 nm f=0.0000 31 -> 44 0.38788 30% [ 13,-1 ] 34 -> 45 0.41089 34% [ 10,-2 ] 36 -> 49 0.35491 25% [ 8,-6 ] Excited State 65: Singlet-B2G 65.40024 1000/cm 152.90 nm f=0.0000 38 -> 51 -0.26102 14% [ 6,-8 ] 39 -> 57 -0.12642 39 -> 61 -0.16879 41 -> 57 -0.20891 42 -> 50 0.47664 45% [ 2,-7 ]

9

43 -> 51 -0.21548 43 -> 60 -0.16394 Excited State 66: Singlet-AG 65.92934 1000/cm 151.68 nm f=0.0000 39 -> 47 0.33109 22% [ 5,-4 ] 40 -> 46 0.39460 31% [ 4,-3 ] 40 -> 48 -0.30690 19% [ 4,-5 ] 41 -> 47 -0.37477 28% [ 3,-4 ] Excited State 67: Singlet-B1U 65.92934 1000/cm 151.68 nm f=0.0000 39 -> 46 0.26163 14% [ 5,-3 ] 39 -> 48 -0.20338 40 -> 47 0.49949 50% [ 4,-4 ] 41 -> 46 -0.29599 18% [ 3,-3 ] 41 -> 48 0.23035 11% [ 3,-5 ] Excited State 68: Singlet-B3G 66.27858 1000/cm 150.88 nm f=0.0000 39 -> 45 -0.25409 13% [ 5,-2 ] 39 -> 55 -0.13145 40 -> 44 -0.14215 40 -> 49 0.46194 43% [ 4,-6 ] 40 -> 54 -0.23259 11% [ 4,-11 ] 41 -> 45 0.30040 18% [ 3,-2 ] 41 -> 55 0.17458 Excited State 69: Singlet-B2U 66.28503 1000/cm 150.86 nm f=0.0039 39 -> 49 -0.30704 19% [ 5,-6 ] 39 -> 54 0.14751 40 -> 45 0.39285 31% [ 4,-2 ] 40 -> 55 0.21825 10% [ 4,-12 ] 41 -> 44 -0.10447 41 -> 49 0.34573 24% [ 3,-6 ] 41 -> 54 -0.18047 Excited State 70: Singlet-B3U 66.30761 1000/cm 150.81 nm f=0.0004 38 -> 50 -0.32255 21% [ 6,-7 ] 42 -> 51 0.43482 38% [ 2,-8 ] 42 -> 56 0.17274 43 -> 50 -0.14960 43 -> 53 -0.24143 12% [ 1,-10 ] 43 -> 58 0.17759 Excited State 71: Singlet-AG 66.61411 1000/cm 150.12 nm f=0.0000 33 -> 44 -0.21071 38 -> 45 0.47683 45% [ 6,-2 ] 38 -> 52 -0.15843 42 -> 44 -0.15060 42 -> 49 0.37019 27% [ 2,-6 ] 43 -> 45 -0.16181 Excited State 72: Singlet-B1U 67.80296 1000/cm 147.49 nm f=0.0237 30 -> 44 0.13986 33 -> 45 0.19623 38 -> 44 -0.12128 38 -> 49 0.41381 34% [ 6,-6 ] 42 -> 45 0.16430 42 -> 52 -0.32666 21% [ 2,-9 ] 42 -> 55 0.26462 14% [ 2,-12 ] 43 -> 54 0.18779 Excited State 73: Singlet-B1G 67.85781 1000/cm 147.37 nm f=0.0000 23 -> 46 -0.10712 25 -> 44 -0.16830 29 -> 44 0.16159 32 -> 45 0.27242 15% [ 12,-2 ] 32 -> 55 0.13932 34 -> 46 -0.10644 34 -> 48 -0.15242 35 -> 49 0.28443 16% [ 9,-6 ] 37 -> 52 0.34598 24% [ 7,-9 ] 37 -> 55 -0.17909 Excited State 74: Singlet-B3G 68.24979 1000/cm 146.52 nm f=0.0000 33 -> 46 -0.17333 33 -> 48 0.12312 38 -> 47 0.55611 62% [ 6,-4 ] 42 -> 46 -0.26994 15% [ 2,-3 ] 42 -> 48 0.20550 43 -> 47 -0.10891 Excited State 75: Singlet-B2U 68.25544 1000/cm 146.51 nm f=0.0268 33 -> 47 -0.21243 38 -> 46 0.43401 38% [ 6,-3 ] 38 -> 48 -0.34837 24% [ 6,-5 ] 42 -> 47 -0.33889 23% [ 2,-4 ] Excited State 76: Singlet-B1G 68.94666 1000/cm 145.04 nm f=0.0000 39 -> 51 0.29804 18% [ 5,-8 ] 39 -> 60 0.21457 39 -> 63 -0.12347 39 -> 64 0.16495 40 -> 50 0.17592 40 -> 53 -0.12620 40 -> 58 0.11577 41 -> 51 0.22560 10% [ 3,-8 ] 41 -> 56 -0.13031 41 -> 60 0.37454 28% [ 3,-17 ] Excited State 77: Singlet-AU 69.00473 1000/cm 144.92 nm f=0.0000 39 -> 50 0.32401 21% [ 5,-7 ] 39 -> 67 -0.13268 40 -> 56 0.10135 40 -> 60 -0.27646 15% [ 4,-17 ] 40 -> 63 -0.10324 41 -> 50 -0.13117 41 -> 53 0.31613 20% [ 3,-10 ] 41 -> 58 -0.28541 16% [ 3,-15 ] 42 -> 61 -0.10336 43 -> 65 -0.15148

Excited State 78: Singlet-B1G 69.20798 1000/cm 144.49 nm f=0.0000 39 -> 51 0.13479 39 -> 56 -0.12661 39 -> 60 0.35085 25% [ 5,-17 ] 40 -> 50 -0.31862 20% [ 4,-7 ] 40 -> 53 0.25997 14% [ 4,-10 ] 40 -> 58 -0.24095 12% [ 4,-15 ] 40 -> 62 -0.12229 40 -> 67 0.10615 41 -> 51 0.13893 41 -> 63 -0.13413 41 -> 64 0.13009 Excited State 79: Singlet-AU 69.42253 1000/cm 144.05 nm f=0.0000 39 -> 53 0.38134 29% [ 5,-10 ] 39 -> 58 -0.31665 20% [ 5,-15 ] 40 -> 60 0.17858 41 -> 50 0.31445 20% [ 3,-7 ] 41 -> 53 0.11455 41 -> 62 0.10726 41 -> 67 -0.15365 Excited State 80: Singlet-B2G 69.64594 1000/cm 143.58 nm f=0.0000 31 -> 45 0.14199 34 -> 49 -0.12670 36 -> 52 -0.12935 38 -> 51 -0.13995 38 -> 60 -0.20441 42 -> 50 -0.11703 42 -> 53 0.30147 18% [ 2,-10 ] 42 -> 58 -0.23634 11% [ 2,-15 ] 42 -> 67 0.10266 43 -> 56 0.12766 43 -> 63 0.21405 43 -> 64 -0.28204 16% [ 1,-21 ] Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (AG) (B3G) (B1U) (B2U) (AG) (B1U) (B3G) (AG) (B1U) (B2U) (B2U) (B1U) (B3G) (B3U) (B2U) (B2G) (AG) (B3G) (B3U) (B1U) (B2U) (AG) (B3G) (B2G) (B1G) (AU) (B1G) (B3U) (B2G) Virtual (B3U) (B2G) (AU) (B1G) (AU) (B3U) (B1U) (AG) (B2G) (B1U) (B3U) (B2G) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (AG) (B2U) (B3G) (B1U) (B2U) (AG) (B1U) (B1U) (AG) (B3G) (B2U) (B3G) (B1U) (AG) (B1U) (B2U) (B3G) (B2U) (B3G) (B2U) (B3G) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.65763 -1.61947 -1.57370 -1.36082 -1.27439 Alpha occ. eigenvalues -- -1.25009 -1.23474 -1.18570 -1.10603 -1.03015 Alpha occ. eigenvalues -- -1.00648 -0.93865 -0.92349 -0.91675 -0.89320 Alpha occ. eigenvalues -- -0.83748 -0.81319 -0.70479 -0.68436 -0.67697 Alpha occ. eigenvalues -- -0.62888 -0.62148 -0.58441 -0.58341 -0.56948 Alpha occ. eigenvalues -- -0.56149 -0.55723 -0.53465 -0.51934 -0.50723 Alpha occ. eigenvalues -- -0.48829 -0.48485 -0.47195 -0.45440 -0.45048 Alpha occ. eigenvalues -- -0.44487 -0.42174 -0.38508 -0.33792 -0.33587 Alpha occ. eigenvalues -- -0.33444 -0.33205 -0.28265 Alpha virt. eigenvalues -- -0.01334 0.02252 0.02470 0.02577 0.02767 Alpha virt. eigenvalues -- 0.05559 0.09096 0.09649 0.10052 0.11220 Alpha virt. eigenvalues -- 0.11501 0.12544 0.12597 0.12936 0.14076 Alpha virt. eigenvalues -- 0.14140 0.14569 0.15435 0.19522 0.19604 Alpha virt. eigenvalues -- 0.20607 0.20797 0.21210 0.21295 0.21633 Alpha virt. eigenvalues -- 0.26410 0.27047 0.31249 0.31355 0.32235 Alpha virt. eigenvalues -- 0.32929 0.33390 0.33770 0.37480 0.39916 Alpha virt. eigenvalues -- 0.40853 0.41706 0.42770 0.44977 0.46106 Alpha virt. eigenvalues -- 0.46920 0.46946 0.51547 Normal termination of Gaussian 09

10

****************************************** Gaussian 09: AM64L-G09RevA.02 11-Jun-2009 1-Feb-2013 ****************************************** ---------------- #t zindo(nst=80) ---------------- ----------------------------------------------------------- Terphenyl, non-planar D2h symmetry [B3LYP/6-31+G(d,p) geom] -----------------------------------------------------------

--------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418296 0.000000 0.000000 2 6 0 1.418296 0.000000 0.000000 3 6 0 -0.698560 0.000000 1.203795 4 6 0 -0.698560 0.000000 -1.203795 5 6 0 0.698560 0.000000 1.203795 6 6 0 0.698560 0.000000 -1.203795 7 6 0 -2.914017 0.000000 0.000000 8 6 0 2.914017 0.000000 0.000000 9 6 0 -3.630109 1.207036 0.000000 10 6 0 -3.630109 -1.207036 0.000000 11 6 0 3.630109 -1.207036 0.000000 12 6 0 3.630109 1.207036 0.000000 13 6 0 -5.027762 1.207677 0.000000 14 6 0 -5.027762 -1.207677 0.000000 15 6 0 5.027762 -1.207677 0.000000 16 6 0 5.027762 1.207677 0.000000 17 6 0 -5.730825 0.000000 0.000000 18 6 0 5.730825 0.000000 0.000000 19 1 0 -1.236606 0.000000 2.147978 20 1 0 -1.236606 0.000000 -2.147978 21 1 0 1.236606 0.000000 2.147978 22 1 0 1.236606 0.000000 -2.147978 23 1 0 -3.086631 2.148027 0.000000 24 1 0 -3.086631 -2.148027 0.000000 25 1 0 3.086631 -2.148027 0.000000 26 1 0 3.086631 2.148027 0.000000 27 1 0 -5.565016 2.152028 0.000000 28 1 0 -5.565016 -2.152028 0.000000 29 1 0 5.565016 -2.152028 0.000000 30 1 0 5.565016 2.152028 0.000000 31 1 0 -6.816952 0.000000 0.000000 32 1 0 6.816952 0.000000 0.000000 --------------------------------------------------------------------- *********************************************************************** Excited states from <AA,BB:AA,BB> singles matrix: *********************************************************************** Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.5025 0.2525 0.0276 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 -0.3693 0.0000 0.1364 0.0153 4 1.9829 0.0000 0.0000 3.9319 0.4809 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.5674 0.0000 0.0000 0.3219 0.0411 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 3.9879 0.0000 0.0000 15.9032 2.2306 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 -1.9377 3.7548 0.5452 13 0.0000 0.0000 0.0000 0.0000 0.0000 14 0.0000 2.9646 0.0000 8.7888 1.3020 15 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0000 -0.9666 0.9342 0.1390 17 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0000 0.0282 0.0000 0.0008 0.0001 20 -0.8713 0.0000 0.0000 0.7592 0.1162 21 0.0000 1.3122 0.0000 1.7219 0.2667 22 0.0000 0.0000 0.0000 0.0000 0.0000 23 0.0000 0.0000 -0.5011 0.2511 0.0403 24 0.0000 0.0000 0.0000 0.0000 0.0000 25 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.3137 0.0984 0.0161 27 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0000 0.0000 0.0000 0.0000 0.0000 29 0.0000 0.3372 0.0000 0.1137 0.0190 30 0.0000 0.0000 0.0000 0.0000 0.0000 31 0.0000 0.0000 0.0000 0.0000 0.0000 32 0.0000 0.0000 0.0000 0.0000 0.0000 33 0.1115 0.0000 0.0000 0.0124 0.0021 34 0.0000 0.0000 0.0000 0.0000 0.0000 35 0.0000 0.0000 0.0000 0.0000 0.0000 36 0.1185 0.0000 0.0000 0.0140 0.0024 37 0.0000 0.0000 0.0000 0.0000 0.0000 38 0.2283 0.0000 0.0000 0.0521 0.0092 39 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0000 0.0000 -0.2427 0.0589 0.0104

41 0.0000 0.0000 0.0000 0.0000 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0000 0.0000 0.0000 0.0000 0.0000 44 0.0000 0.0000 0.0000 0.0000 0.0000 45 0.0000 0.0762 0.0000 0.0058 0.0011 46 0.0000 0.0000 0.0000 0.0000 0.0000 47 0.0000 0.3191 0.0000 0.1018 0.0187 48 0.0000 0.0000 0.0000 0.0000 0.0000 49 0.0000 0.0000 0.0000 0.0000 0.0000 50 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.0000 0.0000 0.0000 0.0000 0.0000 52 0.0000 0.0000 0.0000 0.0000 0.0000 53 0.0000 0.0000 0.2330 0.0543 0.0101 54 0.0000 0.0000 0.0000 0.0000 0.0000 55 0.0000 0.0000 0.0000 0.0000 0.0000 56 0.0000 0.0000 0.0000 0.0000 0.0000 57 -0.1625 0.0000 0.0000 0.0264 0.0049 58 0.0000 0.0619 0.0000 0.0038 0.0007 59 0.0000 0.0000 0.0000 0.0000 0.0000 60 0.0000 0.0000 0.0000 0.0000 0.0000 61 0.0000 0.0000 -0.0512 0.0026 0.0005 62 0.0000 0.0000 0.0000 0.0000 0.0000 63 0.0000 0.0000 -0.1085 0.0118 0.0023 64 0.0000 0.0000 0.0000 0.0000 0.0000 65 0.0000 0.0000 0.0000 0.0000 0.0000 66 0.0000 0.2414 0.0000 0.0583 0.0112 67 0.0000 0.0000 0.0000 0.0000 0.0000 68 0.0000 0.0554 0.0000 0.0031 0.0006 69 0.0000 0.0000 0.0000 0.0000 0.0000 70 0.0000 0.0000 0.0000 0.0000 0.0000 71 0.0000 -0.0487 0.0000 0.0024 0.0005 72 0.0000 0.0000 0.0000 0.0000 0.0000 73 0.0000 0.0000 0.0000 0.0000 0.0000 74 0.0000 0.0000 0.0000 0.0000 0.0000 75 -0.0017 0.0000 0.0000 0.0000 0.0000 76 0.0000 0.0000 0.0828 0.0069 0.0014 77 0.0000 0.0000 0.0000 0.0000 0.0000 78 0.0000 0.0000 0.0000 0.0000 0.0000 79 0.0000 0.0000 0.0000 0.0000 0.0000 80 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: ================================================================ The notation [ i,-j ] indicates promotion of an electron from the i'th highest occupied to the j'th lowest unoccupied MO /js-l ================================================================ Excited State 1: Singlet-B1U 35.94247 1000/cm 278.22 nm f=0.0276 38 -> 47 0.29278 17% [ 6,-4 ] 40 -> 47 0.27324 15% [ 4,-4 ] 43 -> 44 0.46596 43% [ 1,-1 ] 43 -> 49 0.34611 24% [ 1,-6 ] Excited State 2: Singlet-B1G 36.97163 1000/cm 270.48 nm f=0.0000 38 -> 45 0.19145 39 -> 48 0.31293 20% [ 5,-5 ] 40 -> 45 -0.25743 13% [ 4,-2 ] 41 -> 46 0.37722 28% [ 3,-3 ] 42 -> 44 -0.27499 15% [ 2,-1 ] 42 -> 49 0.28236 16% [ 2,-6 ] Excited State 3: Singlet-B2U 36.98292 1000/cm 270.40 nm f=0.0153 38 -> 48 0.18947 39 -> 45 0.32110 21% [ 5,-2 ] 40 -> 48 -0.25275 13% [ 4,-5 ] 41 -> 44 -0.26221 14% [ 3,-1 ] 41 -> 49 0.27223 15% [ 3,-6 ] 42 -> 46 0.39084 31% [ 2,-3 ] Excited State 4: Singlet-B3U 40.26479 1000/cm 248.35 nm f=0.4809 38 -> 44 -0.12418 38 -> 49 -0.12389 40 -> 44 -0.16320 41 -> 48 0.19634 42 -> 45 0.20680 43 -> 47 0.57733 67% [ 1,-4 ] Excited State 5: Singlet-AG 42.06663 1000/cm 237.72 nm f=0.0000 38 -> 46 -0.17207 39 -> 44 0.20725 39 -> 49 -0.21128 40 -> 46 0.24124 12% [ 4,-3 ] 41 -> 45 0.38726 30% [ 3,-2 ] 42 -> 48 0.39297 31% [ 2,-5 ] Excited State 6: Singlet-B3U 42.08518 1000/cm 237.61 nm f=0.0411 38 -> 44 0.22878 10% [ 6,-1 ] 39 -> 46 -0.26411 14% [ 5,-3 ] 40 -> 49 0.24305 12% [ 4,-6 ] 41 -> 48 0.34267 23% [ 3,-5 ] 42 -> 45 0.37304 28% [ 2,-2 ] 43 -> 47 -0.20134 Excited State 7: Singlet-B3G 45.24526 1000/cm 221.02 nm f=0.0000 36 -> 48 -0.11394 43 -> 45 0.67126 90% [ 1,-2 ] 43 -> 53 -0.16535 Excited State 8: Singlet-B3U 46.17522 1000/cm 216.57 nm f=2.2306 38 -> 44 0.14942 38 -> 49 0.32016 21% [ 6,-6 ] 39 -> 46 0.29727 18% [ 5,-3 ] 40 -> 44 0.45226 41% [ 4,-1 ] 41 -> 48 0.12970 42 -> 45 0.13123 43 -> 47 0.16178 Excited State 9: Singlet-AU 46.26233 1000/cm 216.16 nm f=0.0000

36 -> 45 -0.12574 43 -> 48 0.67065 90% [ 1,-5 ] 43 -> 54 0.16083 Excited State 10: Singlet-B3G 47.21567 1000/cm 211.79 nm f=0.0000 41 -> 52 0.17283 42 -> 47 0.67513 91% [ 2,-4 ] Excited State 11: Singlet-AU 47.63346 1000/cm 209.94 nm f=0.0000 34 -> 47 0.15595 41 -> 47 0.66027 87% [ 3,-4 ] 42 -> 52 0.18214 Excited State 12: Singlet-B1U 47.80284 1000/cm 209.19 nm f=0.5452 38 -> 47 -0.34170 23% [ 6,-4 ] 40 -> 47 -0.39386 31% [ 4,-4 ] 41 -> 50 0.10829 43 -> 44 0.42799 37% [ 1,-1 ] Excited State 13: Singlet-B1G 48.44002 1000/cm 206.44 nm f=0.0000 38 -> 45 0.17591 39 -> 48 0.34129 23% [ 5,-5 ] 40 -> 45 -0.32018 21% [ 4,-2 ] 41 -> 46 -0.25922 13% [ 3,-3 ] 42 -> 44 0.36978 27% [ 2,-1 ] 43 -> 51 0.12261 Excited State 14: Singlet-B2U 48.7699 1000/cm 205.05 nm f=1.3020 38 -> 48 0.17535 39 -> 45 0.35008 25% [ 5,-2 ] 40 -> 48 -0.29950 18% [ 4,-5 ] 41 -> 44 0.26601 14% [ 3,-1 ] 41 -> 49 -0.13433 42 -> 46 -0.28470 16% [ 2,-3 ] 43 -> 50 -0.24348 12% [ 1,-7 ] Excited State 15: Singlet-B2G 48.78764 1000/cm 204.97 nm f=0.0000 43 -> 46 0.68956 95% [ 1,-3 ] Excited State 16: Singlet-B1U 48.98767 1000/cm 204.13 nm f=0.1390 36 -> 46 -0.11427 38 -> 47 -0.11458 40 -> 47 -0.15464 43 -> 44 -0.28055 16% [ 1,-1 ] 43 -> 49 0.58962 70% [ 1,-6 ] Excited State 17: Singlet-AG 49.20947 1000/cm 203.21 nm f=0.0000 38 -> 46 -0.21673 39 -> 44 0.27643 15% [ 5,-1 ] 39 -> 49 -0.26934 15% [ 5,-6 ] 40 -> 46 0.32040 21% [ 4,-3 ] 41 -> 45 -0.28825 17% [ 3,-2 ] 42 -> 48 -0.29234 17% [ 2,-5 ] Excited State 18: Singlet-B1G 49.65711 1000/cm 201.38 nm f=0.0000 39 -> 48 -0.10608 40 -> 45 0.10978 41 -> 46 0.13336 42 -> 44 0.43870 38% [ 2,-1 ] 42 -> 49 0.49347 49% [ 2,-6 ] Excited State 19: Singlet-B2U 49.99183 1000/cm 200.03 nm f=0.0001 34 -> 44 0.12491 41 -> 44 0.45256 41% [ 3,-1 ] 41 -> 49 0.35061 25% [ 3,-6 ] 43 -> 50 0.34006 23% [ 1,-7 ] 43 -> 55 -0.14662 Excited State 20: Singlet-B3U 50.39027 1000/cm 198.45 nm f=0.1162 38 -> 44 0.31995 20% [ 6,-1 ] 39 -> 46 -0.27246 15% [ 5,-3 ] 40 -> 49 0.31976 20% [ 4,-6 ] 41 -> 48 -0.19547 42 -> 45 -0.25908 13% [ 2,-2 ] 43 -> 47 0.27318 15% [ 1,-4 ] Excited State 21: Singlet-B2U 50.99035 1000/cm 196.12 nm f=0.2667 39 -> 45 0.13296 40 -> 48 -0.11328 41 -> 44 -0.19879 41 -> 49 -0.30255 18% [ 3,-6 ] 42 -> 46 -0.14054 43 -> 50 0.48381 47% [ 1,-7 ] 43 -> 55 -0.22941 11% [ 1,-12 ] Excited State 22: Singlet-B2G 52.57603 1000/cm 190.20 nm f=0.0000 39 -> 47 -0.10834 41 -> 51 0.46704 44% [ 3,-8 ] 42 -> 50 -0.42961 37% [ 2,-7 ] 42 -> 55 -0.23434 11% [ 2,-12 ] Excited State 23: Singlet-B1U 52.85268 1000/cm 189.20 nm f=0.0403 38 -> 47 -0.10514 41 -> 50 -0.38181 29% [ 3,-7 ] 41 -> 55 -0.25850 13% [ 3,-12 ] 42 -> 51 0.48275 47% [ 2,-8 ] 43 -> 49 0.10092 Excited State 24: Singlet-B1G 53.29306 1000/cm 187.64 nm f=0.0000 38 -> 45 0.52380 55% [ 6,-2 ] 38 -> 53 -0.11880 40 -> 45 0.40650 33% [ 4,-2 ] 40 -> 53 -0.12009 Excited State 25: Singlet-B2G 53.91571 1000/cm 185.47 nm f=0.0000 39 -> 47 0.66702 89% [ 5,-4 ] 40 -> 52 -0.13504 Excited State 26: Singlet-B1U 54.00121 1000/cm 185.18 nm f=0.0161

11

38 -> 47 0.48855 48% [ 6,-4 ] 39 -> 52 0.16485 40 -> 47 -0.46223 43% [ 4,-4 ] Excited State 27: Singlet-B1G 54.29237 1000/cm 184.19 nm f=0.0000 43 -> 51 0.54029 58% [ 1,-8 ] 43 -> 56 0.35466 25% [ 1,-13 ] 43 -> 61 -0.20305 Excited State 28: Singlet-AU 54.75292 1000/cm 182.64 nm f=0.0000 38 -> 50 0.27783 15% [ 6,-7 ] 38 -> 55 -0.26881 14% [ 6,-12 ] 38 -> 57 0.10395 39 -> 51 0.22494 10% [ 5,-8 ] 40 -> 50 0.51505 53% [ 4,-7 ] Excited State 29: Singlet-B2U 54.95295 1000/cm 181.97 nm f=0.0190 38 -> 48 0.52903 56% [ 6,-5 ] 40 -> 48 0.44017 39% [ 4,-5 ] Excited State 30: Singlet-B3G 55.19814 1000/cm 181.16 nm f=0.0000 38 -> 51 -0.26344 14% [ 6,-8 ] 39 -> 50 0.38389 29% [ 5,-7 ] 39 -> 55 0.29710 18% [ 5,-12 ] 40 -> 51 0.39640 31% [ 4,-8 ] Excited State 31: Singlet-AU 55.3659 1000/cm 180.62 nm f=0.0000 38 -> 50 0.42726 37% [ 6,-7 ] 39 -> 51 -0.41472 34% [ 5,-8 ] 39 -> 56 0.11283 40 -> 55 -0.31614 20% [ 4,-12 ] Excited State 32: Singlet-AG 55.83289 1000/cm 179.11 nm f=0.0000 39 -> 44 0.53143 56% [ 5,-1 ] 39 -> 49 0.42878 37% [ 5,-6 ] 43 -> 52 0.15496 Excited State 33: Singlet-B3U 55.92323 1000/cm 178.82 nm f=0.0021 38 -> 44 0.41110 34% [ 6,-1 ] 38 -> 49 0.28096 16% [ 6,-6 ] 40 -> 44 -0.35794 26% [ 4,-1 ] 40 -> 49 -0.34672 24% [ 4,-6 ] Excited State 34: Singlet-AG 56.03614 1000/cm 178.46 nm f=0.0000 39 -> 44 -0.10336 40 -> 46 0.13431 43 -> 52 0.64451 83% [ 1,-9 ] 43 -> 59 -0.10156 Excited State 35: Singlet-AG 56.62735 1000/cm 176.59 nm f=0.0000 38 -> 46 0.52432 55% [ 6,-3 ] 39 -> 49 0.12018 40 -> 46 0.43483 38% [ 4,-3 ] 43 -> 52 -0.13656 Excited State 36: Singlet-B3U 56.63784 1000/cm 176.56 nm f=0.0024 38 -> 44 -0.28564 16% [ 6,-1 ] 38 -> 49 0.44830 40% [ 6,-6 ] 40 -> 44 -0.29975 18% [ 4,-1 ] 40 -> 49 0.34796 24% [ 4,-6 ] Excited State 37: Singlet-B2G 58.00655 1000/cm 172.39 nm f=0.0000 41 -> 56 0.45045 41% [ 3,-13 ] 41 -> 61 0.12176 42 -> 50 -0.15396 42 -> 55 0.37279 28% [ 2,-12 ] 42 -> 57 0.29347 17% [ 2,-14 ] Excited State 38: Singlet-B3U 58.09205 1000/cm 172.14 nm f=0.0092 41 -> 54 -0.46511 43% [ 3,-11 ] 42 -> 53 0.49642 49% [ 2,-10 ] Excited State 39: Singlet-AG 58.15174 1000/cm 171.96 nm f=0.0000 41 -> 53 -0.47607 45% [ 3,-10 ] 42 -> 54 0.48839 48% [ 2,-11 ] Excited State 40: Singlet-B1U 58.26465 1000/cm 171.63 nm f=0.0104 41 -> 50 -0.13815 41 -> 55 0.33379 22% [ 3,-12 ] 41 -> 57 0.31754 20% [ 3,-14 ] 42 -> 56 0.46387 43% [ 2,-13 ] 42 -> 61 0.15807 Excited State 41: Singlet-B3G 59.30914 1000/cm 168.61 nm f=0.0000 38 -> 51 0.17645 38 -> 56 0.12194 38 -> 61 -0.12717 40 -> 51 0.15632 40 -> 56 0.14671 40 -> 61 -0.10719 43 -> 53 0.19449 43 -> 60 0.55665 62% [ 1,-17 ] Excited State 42: Singlet-AU 59.70436 1000/cm 167.49 nm f=0.0000 29 -> 44 -0.12321 29 -> 49 -0.16664 35 -> 46 0.13387 37 -> 44 0.56691 64% [ 7,-1 ] 37 -> 49 0.26385 14% [ 7,-6 ] 42 -> 52 -0.12742 Excited State 43: Singlet-B3G 59.91406 1000/cm 166.91 nm f=0.0000 38 -> 51 0.34707 24% [ 6,-8 ] 38 -> 56 0.19235 38 -> 61 -0.18020 40 -> 51 0.28395 16% [ 4,-8 ] 40 -> 56 0.27434 15% [ 4,-13 ] 40 -> 61 -0.13879 43 -> 53 -0.11161

43 -> 60 -0.32179 21% [ 1,-17 ] Excited State 44: Singlet-B2G 60.27781 1000/cm 165.90 nm f=0.0000 38 -> 52 0.48051 46% [ 6,-9 ] 40 -> 52 0.45433 41% [ 4,-9 ] Excited State 45: Singlet-B2U 60.29314 1000/cm 165.86 nm f=0.0011 38 -> 54 -0.28266 16% [ 6,-11 ] 39 -> 53 0.47423 45% [ 5,-10 ] 40 -> 54 0.38181 29% [ 4,-11 ] Excited State 46: Singlet-B1G 60.32459 1000/cm 165.77 nm f=0.0000 38 -> 53 -0.28820 17% [ 6,-10 ] 39 -> 54 0.47859 46% [ 5,-11 ] 40 -> 53 0.38652 30% [ 4,-10 ] Excited State 47: Singlet-B2U 60.52381 1000/cm 165.22 nm f=0.0187 29 -> 47 -0.18145 37 -> 47 0.66011 87% [ 7,-4 ] Excited State 48: Singlet-AU 60.82708 1000/cm 164.40 nm f=0.0000 34 -> 47 -0.11109 38 -> 57 -0.10036 39 -> 56 -0.17285 39 -> 61 -0.10868 40 -> 57 0.13123 41 -> 58 0.42358 36% [ 3,-15 ] 42 -> 52 0.13289 42 -> 59 0.42150 36% [ 2,-16 ] Excited State 49: Singlet-B3G 60.86902 1000/cm 164.29 nm f=0.0000 35 -> 44 0.15057 35 -> 49 -0.16292 37 -> 46 0.23699 11% [ 7,-3 ] 38 -> 56 -0.13428 39 -> 55 -0.12722 39 -> 57 -0.17910 40 -> 56 0.13521 40 -> 61 0.10597 41 -> 52 0.11157 41 -> 59 0.33625 23% [ 3,-16 ] 42 -> 58 0.36347 26% [ 2,-15 ] Excited State 50: Singlet-B3G 61.04726 1000/cm 163.81 nm f=0.0000 29 -> 46 0.16367 35 -> 44 0.26359 14% [ 9,-1 ] 35 -> 49 -0.28283 16% [ 9,-6 ] 37 -> 46 0.39949 32% [ 7,-3 ] 41 -> 59 -0.23603 11% [ 3,-16 ] 42 -> 58 -0.25577 13% [ 2,-15 ] Excited State 51: Singlet-AU 61.11985 1000/cm 163.61 nm f=0.0000 29 -> 44 -0.16764 35 -> 46 -0.41444 34% [ 9,-3 ] 37 -> 44 -0.13521 37 -> 49 0.44292 39% [ 7,-6 ] 43 -> 54 -0.10950 Excited State 52: Singlet-B2G 61.16906 1000/cm 163.48 nm f=0.0000 29 -> 45 0.13484 35 -> 48 -0.43226 37% [ 9,-5 ] 37 -> 45 0.51673 53% [ 7,-2 ] Excited State 53: Singlet-B1U 61.36343 1000/cm 162.96 nm f=0.0101 29 -> 48 0.14381 35 -> 45 -0.44812 40% [ 9,-2 ] 37 -> 48 0.50279 51% [ 7,-5 ] Excited State 54: Singlet-AU 61.5191 1000/cm 162.55 nm f=0.0000 35 -> 46 -0.12230 37 -> 49 0.13406 38 -> 50 -0.11784 38 -> 55 0.16758 38 -> 57 0.18748 39 -> 56 0.38420 30% [ 5,-13 ] 39 -> 61 0.18155 40 -> 50 0.10779 40 -> 55 -0.19251 40 -> 57 -0.26376 14% [ 4,-14 ] 41 -> 58 0.18256 42 -> 59 0.18390 Excited State 55: Singlet-AG 61.54733 1000/cm 162.48 nm f=0.0000 41 -> 45 0.49855 50% [ 3,-2 ] 42 -> 48 -0.48788 48% [ 2,-5 ] Excited State 56: Singlet-B3G 61.5562 1000/cm 162.45 nm f=0.0000 38 -> 51 0.11110 38 -> 56 0.27331 15% [ 6,-13 ] 39 -> 50 -0.16686 39 -> 55 0.24986 12% [ 5,-12 ] 39 -> 57 0.31866 20% [ 5,-14 ] 40 -> 56 -0.26429 14% [ 4,-13 ] 40 -> 61 -0.17416 41 -> 59 0.20189 42 -> 58 0.22055 10% [ 2,-15 ] Excited State 57: Singlet-B3U 61.64412 1000/cm 162.22 nm f=0.0049 41 -> 48 0.51614 53% [ 3,-5 ] 42 -> 45 -0.46721 44% [ 2,-2 ] Excited State 58: Singlet-B2U 62.0845 1000/cm 161.07 nm f=0.0007 41 -> 44 0.30949 19% [ 3,-1 ] 41 -> 49 -0.40408 33% [ 3,-6 ] 42 -> 46 0.48521 47% [ 2,-3 ] Excited State 59: Singlet-B1G 62.09095 1000/cm 161.05 nm f=0.0000 41 -> 46 0.50921 52% [ 3,-3 ] 42 -> 44 0.28863 17% [ 2,-1 ]

42 -> 49 -0.39381 31% [ 2,-6 ] Excited State 60: Singlet-B2G 62.59343 1000/cm 159.76 nm f=0.0000 38 -> 59 0.26763 14% [ 6,-16 ] 39 -> 47 -0.15079 39 -> 58 0.45940 42% [ 5,-15 ] 40 -> 52 -0.11286 40 -> 59 -0.35187 25% [ 4,-16 ] Excited State 61: Singlet-B1U 62.63456 1000/cm 159.66 nm f=0.0005 38 -> 47 -0.11763 38 -> 58 0.28176 16% [ 6,-15 ] 39 -> 52 0.13164 39 -> 59 0.44571 40% [ 5,-16 ] 40 -> 47 0.10176 40 -> 58 -0.37178 28% [ 4,-15 ] Excited State 62: Singlet-B2G 63.09108 1000/cm 158.50 nm f=0.0000 31 -> 44 0.15954 31 -> 49 -0.18221 33 -> 46 0.47715 46% [ 11,-3 ] 36 -> 44 0.29467 17% [ 8,-1 ] 36 -> 49 -0.30746 19% [ 8,-6 ] 43 -> 46 -0.10364 Excited State 63: Singlet-B1U 63.09995 1000/cm 158.48 nm f=0.0023 31 -> 46 0.24203 12% [ 13,-3 ] 33 -> 44 0.32500 21% [ 11,-1 ] 33 -> 49 -0.35140 25% [ 11,-6 ] 36 -> 46 0.42413 36% [ 8,-3 ] Excited State 64: Singlet-B1G 63.19109 1000/cm 158.25 nm f=0.0000 38 -> 45 0.12644 38 -> 53 0.12152 38 -> 60 0.42966 37% [ 6,-17 ] 40 -> 45 0.12471 40 -> 53 0.12227 40 -> 60 0.39550 31% [ 4,-17 ] 43 -> 51 -0.12718 43 -> 61 -0.18861 Excited State 65: Singlet-AU 63.48709 1000/cm 157.51 nm f=0.0000 31 -> 45 -0.23022 11% [ 13,-2 ] 33 -> 48 0.47233 45% [ 11,-5 ] 36 -> 45 -0.43945 39% [ 8,-2 ] Excited State 66: Singlet-B2U 63.51209 1000/cm 157.45 nm f=0.0112 34 -> 44 0.10092 43 -> 50 0.22926 11% [ 1,-7 ] 43 -> 55 0.43843 38% [ 1,-12 ] 43 -> 57 -0.40522 33% [ 1,-14 ] 43 -> 63 0.11963 43 -> 65 -0.13929 Excited State 67: Singlet-B3G 63.58791 1000/cm 157.26 nm f=0.0000 31 -> 48 -0.23099 11% [ 13,-5 ] 33 -> 45 0.47596 45% [ 11,-2 ] 36 -> 48 -0.42100 35% [ 8,-5 ] 43 -> 60 -0.10887 Excited State 68: Singlet-B2U 64.23961 1000/cm 155.67 nm f=0.0006 30 -> 44 0.18838 30 -> 49 0.15502 34 -> 44 0.48608 47% [ 10,-1 ] 34 -> 49 0.36982 27% [ 10,-6 ] 41 -> 44 -0.11757 41 -> 49 -0.13488 Excited State 69: Singlet-AU 65.09374 1000/cm 153.62 nm f=0.0000 30 -> 47 0.23873 11% [ 14,-4 ] 34 -> 47 0.61946 77% [ 10,-4 ] 41 -> 47 -0.14394 Excited State 70: Singlet-B1G 65.21957 1000/cm 153.33 nm f=0.0000 38 -> 45 -0.27626 15% [ 6,-2 ] 38 -> 60 0.10254 39 -> 48 0.38746 30% [ 5,-5 ] 40 -> 45 0.31216 19% [ 4,-2 ] 43 -> 51 0.19021 43 -> 56 -0.14435 43 -> 61 0.29301 17% [ 1,-18 ] Excited State 71: Singlet-B2U 65.27602 1000/cm 153.20 nm f=0.0005 38 -> 48 -0.36187 26% [ 6,-5 ] 39 -> 45 0.48769 48% [ 5,-2 ] 40 -> 48 0.35244 25% [ 4,-5 ] Excited State 72: Singlet-B1G 65.36797 1000/cm 152.98 nm f=0.0000 38 -> 45 0.22382 10% [ 6,-2 ] 38 -> 60 0.14247 39 -> 48 -0.31434 20% [ 5,-5 ] 40 -> 45 -0.15488 40 -> 60 0.17093 43 -> 51 0.25272 13% [ 1,-8 ] 43 -> 56 -0.19311 43 -> 61 0.38036 29% [ 1,-18 ] 43 -> 62 0.10541 Excited State 73: Singlet-B2G 65.568 1000/cm 152.51 nm f=0.0000 39 -> 58 0.11204 41 -> 61 0.34808 24% [ 3,-18 ] 42 -> 50 0.30855 19% [ 2,-7 ] 42 -> 55 -0.26518 14% [ 2,-12 ] 42 -> 57 0.37019 27% [ 2,-14 ] Excited State 74: Singlet-AG 65.6535 1000/cm 152.31 nm f=0.0000 38 -> 46 -0.36480 27% [ 6,-3 ] 39 -> 44 -0.28556 16% [ 5,-1 ] 39 -> 49 0.40914 33% [ 5,-6 ]

12

40 -> 46 0.34346 24% [ 4,-3 ] Excited State 75: Singlet-B3U 65.65511 1000/cm 152.31 nm f=0.0000 38 -> 44 0.21093 38 -> 49 -0.30120 18% [ 6,-6 ] 39 -> 46 0.49513 49% [ 5,-3 ] 40 -> 44 -0.19710 40 -> 49 0.28421 16% [ 4,-6 ] Excited State 76: Singlet-B1U 66.45844 1000/cm 150.47 nm f=0.0014 41 -> 50 0.30440 19% [ 3,-7 ] 41 -> 55 -0.25957 13% [ 3,-12 ] 41 -> 57 0.34060 23% [ 3,-14 ] 41 -> 65 -0.11189 42 -> 61 0.37911 29% [ 2,-18 ] Excited State 77: Singlet-AU 67.96992 1000/cm 147.12 nm f=0.0000 33 -> 54 0.10121 36 -> 53 0.15368 43 -> 48 -0.16921 43 -> 54 0.63586 81% [ 1,-11 ] Excited State 78: Singlet-B3G 68.04654 1000/cm 146.96 nm f=0.0000 33 -> 53 0.10115 36 -> 54 0.15621 43 -> 45 0.15277 43 -> 53 0.60203 72% [ 1,-10 ] 43 -> 60 -0.20420 Excited State 79: Singlet-B3G 68.54337 1000/cm 145.89 nm f=0.0000 27 -> 47 -0.12893 34 -> 52 0.25237 13% [ 10,-9 ] 41 -> 52 0.57596 66% [ 3,-9 ] 41 -> 59 -0.14469 42 -> 47 -0.16669 Excited State 80: Singlet-AU 69.31767 1000/cm 144.26 nm f=0.0000 37 -> 44 0.10406 41 -> 47 -0.18040 42 -> 52 0.63623 81% [ 2,-9 ] 42 -> 59 -0.16077 Orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (B2U) (B1G) (B3U) (AG) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (B2U) (B1U) (B1G) (B2G) (B3U) (B2U) (AG) (B3G) (AU) (B3G) (B2G) (B1U) (B1G) Virtual (AU) (B2G) (B3G) (B2U) (B1U) (AU) (B3U) (AG) (B1G) (B2G) (B1U) (B3U) (AG) (B3U) (B2U) (B1G) (B2G) (AG) (AG) (B3U) (AG) (B3U) (B1U) (B2U) (B1G) (AG) (B3U) (B3U) (AG) (B2G) (B1G) (B2U) (B3U) (AG) (B3U) (B1U) (B1G) (B2U) (B2G) (B1G) (B2U) (AG) (B3U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.65668 -1.61909 -1.57459 -1.35644 -1.24854 Alpha occ. eigenvalues -- -1.22090 -1.21959 -1.21937 -1.10925 -1.00238 Alpha occ. eigenvalues -- -0.95223 -0.94328 -0.94181 -0.90997 -0.90439 Alpha occ. eigenvalues -- -0.88080 -0.82400 -0.70573 -0.67767 -0.66302 Alpha occ. eigenvalues -- -0.65789 -0.64481 -0.61167 -0.60954 -0.56268 Alpha occ. eigenvalues -- -0.56215 -0.56046 -0.55280 -0.50635 -0.49810 Alpha occ. eigenvalues -- -0.48482 -0.48175 -0.46420 -0.45796 -0.45633 Alpha occ. eigenvalues -- -0.45165 -0.42745 -0.34183 -0.33620 -0.33212 Alpha occ. eigenvalues -- -0.32549 -0.32117 -0.31358 Alpha virt. eigenvalues -- 0.01933 0.02365 0.02427 0.02519 0.02711 Alpha virt. eigenvalues -- 0.02771 0.08945 0.09711 0.10690 0.10807 Alpha virt. eigenvalues -- 0.11079 0.11467 0.12492 0.14215 0.14216 Alpha virt. eigenvalues -- 0.14323 0.14429 0.15007 0.18997 0.19287 Alpha virt. eigenvalues -- 0.20362 0.20836 0.21097 0.21140 0.21140 Alpha virt. eigenvalues -- 0.26500 0.27027 0.31206 0.31396 0.32961 Alpha virt. eigenvalues -- 0.33073 0.33073 0.33667 0.37249 0.40270 Alpha virt. eigenvalues -- 0.41914 0.42293 0.42293 0.45579 0.45778 Alpha virt. eigenvalues -- 0.45778 0.46415 0.50617 Normal termination of Gaussian 09

13

****************************************** Gaussian 09: AM64L-G09RevA.02 11-Jun-2009 1-Apr-2013 ****************************************** ---------------------------------------------------------- #t TD(Nstates=60) scf=qc cam-b3lyp/6-31++G(d,p) guess=read ---------------------------------------------------------- ------------------------------------------ Terphenyl, C2h sym [b3lyp/6-31+(d,p) geom] ------------------------------------------

--------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.425551 2 6 0 0.000000 0.000000 -1.425551 3 6 0 0.000000 1.202083 0.696687 4 6 0 0.000000 -1.202083 0.696687 5 6 0 0.000000 1.202083 -0.696687 6 6 0 0.000000 -1.202083 -0.696687 7 6 0 0.000000 0.000000 2.911168 8 6 0 0.000000 0.000000 -2.911168 9 6 0 -0.766736 -0.931240 3.634537 10 6 0 -0.766736 -0.931240 -3.634537 11 6 0 0.766736 0.931240 3.634537 12 6 0 0.766736 0.931240 -3.634537 13 6 0 -0.766399 -0.932209 5.030331 14 6 0 -0.766399 -0.932209 -5.030331 15 6 0 0.766399 0.932209 5.030331 16 6 0 0.766399 0.932209 -5.030331 17 6 0 0.000000 0.000000 5.735285 18 6 0 0.000000 0.000000 -5.735285 19 1 0 -0.035660 2.149379 1.226830 20 1 0 0.035660 -2.149379 1.226830 21 1 0 -0.035660 2.149379 -1.226830 22 1 0 0.035660 -2.149379 -1.226830 23 1 0 -1.386909 -1.643833 3.098590 24 1 0 -1.386909 -1.643833 -3.098590 25 1 0 1.386909 1.643833 3.098590 26 1 0 1.386909 1.643833 -3.098590 27 1 0 -1.373198 -1.655966 5.567253 28 1 0 -1.373198 -1.655966 -5.567253 29 1 0 1.373198 1.655966 5.567253 30 1 0 1.373198 1.655966 -5.567253 31 1 0 0.000000 0.000000 6.821365 32 1 0 0.000000 0.000000 -6.821365 --------------------------------------------------------------------- SCF Done: E(RCAM-B3LYP) = -693.993877645 a.u. after 1 cycles *********************************************************************** Excited states from <AA,BB:AA,BB> singles matrix: *********************************************************************** Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 2.8782 8.2840 0.9558 2 -0.0187 -0.0073 0.0000 0.0004 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.0065 0.0051 0.0000 0.0001 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.4483 -0.4410 0.0000 0.3955 0.0579 8 0.0266 0.2044 0.0000 0.0425 0.0063 9 0.0000 0.0000 -0.0980 0.0096 0.0014 10 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.1146 0.0131 0.0020 13 0.8155 1.3802 0.0000 2.5702 0.3960 14 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 2.9932 8.9593 1.4186 16 0.0000 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0000 0.5317 0.2827 0.0454 18 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0000 0.0000 0.3934 0.1548 0.0251 20 0.0000 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 22 0.0000 0.0000 0.0000 0.0000 0.0000 23 0.1947 -0.5383 0.0000 0.3276 0.0542 24 0.0000 0.0000 -0.0981 0.0096 0.0016 25 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.4002 0.2832 0.0000 0.2404 0.0409 27 0.0000 0.0000 -0.0308 0.0010 0.0002 28 0.0000 0.0000 0.0000 0.0000 0.0000 29 0.3326 -0.3930 0.0000 0.2651 0.0456 30 -0.1982 -0.4882 0.0000 0.2776 0.0480 31 0.0000 0.0000 0.0000 0.0000 0.0000 32 0.0000 0.0000 0.0000 0.0000 0.0000 33 0.0000 0.0000 0.0196 0.0004 0.0001 34 0.0000 0.0000 0.0000 0.0000 0.0000 35 0.0000 0.0000 0.0000 0.0000 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 37 0.1278 -0.0859 0.0000 0.0237 0.0042

38 0.0000 0.0000 0.0000 0.0000 0.0000 39 0.0000 0.0000 -0.4001 0.1601 0.0284 40 0.0000 0.0000 0.3833 0.1469 0.0262 41 0.0000 0.0000 0.0000 0.0000 0.0000 42 0.0000 0.0000 -0.0352 0.0012 0.0002 43 0.0000 0.0000 0.0000 0.0000 0.0000 44 0.8761 0.7160 0.0000 1.2802 0.2303 45 0.0000 0.0000 0.0000 0.0000 0.0000 46 0.4661 0.7427 0.0000 0.7688 0.1393 47 0.0000 0.0000 1.0640 1.1320 0.2065 48 0.0000 0.0000 0.0000 0.0000 0.0000 49 0.0000 0.0000 0.0000 0.0000 0.0000 50 0.2225 0.6436 0.0000 0.4637 0.0852 51 0.0000 0.0000 -0.0348 0.0012 0.0002 52 -0.3909 -0.0516 0.0000 0.1554 0.0286 53 0.0000 0.0001 0.0000 0.0000 0.0000 54 0.0295 -0.1469 0.0000 0.0225 0.0042 55 0.0014 0.0057 -0.0002 0.0000 0.0000 56 0.0000 0.0000 0.5905 0.3487 0.0653 57 0.0731 -0.2578 -0.0002 0.0718 0.0136 58 -0.3165 -0.3324 0.0000 0.2106 0.0400 59 -0.0076 -0.0068 -0.0016 0.0001 0.0000 60 0.0006 0.0002 0.0087 0.0001 0.0000 Excitation energies and oscillator strengths: ================================================================ The notation [ i,-j ] indicates promotion of an electron from the i'th highest occupied to the j'th lowest unoccupied MO /js-l ================================================================ Excited State 1: Singlet-AU 37.98628 1000/cm 263.25 nm f=0.9558 60 -> 70 0.12658 61 -> 62 0.68220 93% [ 1,-1 ] Excited State 2: Singlet-BU 40.1551 1000/cm 249.03 nm f=0.0000 56 -> 66 -0.11975 57 -> 62 0.41812 35% [ 5,-1 ] 57 -> 78 -0.13734 61 -> 66 0.48258 47% [ 1,-5 ] 61 -> 69 -0.20150 Excited State 3: Singlet-BG 41.59964 1000/cm 240.39 nm f=0.0000 58 -> 62 -0.36446 27% [ 4,-1 ] 59 -> 70 -0.25928 13% [ 3,-9 ] 60 -> 66 -0.15274 60 -> 69 -0.24625 12% [ 2,-8 ] 61 -> 67 0.42277 36% [ 1,-6 ] Excited State 4: Singlet-BU 41.68191 1000/cm 239.91 nm f=0.0000 58 -> 70 0.26201 14% [ 4,-9 ] 59 -> 62 0.37305 28% [ 3,-1 ] 60 -> 67 -0.28468 16% [ 2,-6 ] 61 -> 66 0.17607 61 -> 69 0.37612 28% [ 1,-8 ] Excited State 5: Singlet-AG 45.59934 1000/cm 219.30 nm f=0.0000 58 -> 66 -0.10558 58 -> 69 -0.15057 59 -> 67 0.18223 60 -> 62 0.46854 44% [ 2,-1 ] 61 -> 70 0.44010 39% [ 1,-9 ] Excited State 6: Singlet-BG 46.37605 1000/cm 215.63 nm f=0.0000 60 -> 64 0.14655 61 -> 63 0.62698 79% [ 1,-2 ] 61 -> 68 0.20498 Excited State 7: Singlet-BU 48.23112 1000/cm 207.33 nm f=0.0579 57 -> 62 0.47610 45% [ 5,-1 ] 59 -> 62 0.19003 61 -> 64 -0.12833 61 -> 66 -0.42568 36% [ 1,-5 ] Excited State 8: Singlet-BU 48.72716 1000/cm 205.23 nm f=0.0063 59 -> 62 0.12561 60 -> 63 0.27708 15% [ 2,-2 ] 61 -> 64 0.58151 68% [ 1,-3 ] 61 -> 73 0.11218 Excited State 9: Singlet-AU 49.60953 1000/cm 201.57 nm f=0.0014 57 -> 66 -0.10542 60 -> 71 -0.11630 61 -> 65 0.63135 80% [ 1,-4 ] 61 -> 74 0.10483 61 -> 78 -0.10643 Excited State 10: Singlet-BG 49.62485 1000/cm 201.51 nm f=0.0000 58 -> 62 0.44306 39% [ 4,-1 ] 59 -> 70 0.16903 61 -> 67 0.48240 47% [ 1,-6 ] Excited State 11: Singlet-AG 49.89101 1000/cm 200.44 nm f=0.0000 56 -> 70 -0.13956 60 -> 62 -0.45988 42% [ 2,-1 ] 60 -> 78 0.14157 61 -> 70 0.47821 46% [ 1,-9 ] Excited State 12: Singlet-AU 50.37575 1000/cm 198.51 nm f=0.0020 56 -> 62 -0.28682 16% [ 6,-1 ] 57 -> 66 -0.24365 12% [ 5,-5 ] 57 -> 69 0.13188 58 -> 67 -0.28328 16% [ 4,-6 ] 59 -> 66 0.16844 59 -> 69 0.23390 11% [ 3,-8 ] 60 -> 70 -0.25059 13% [ 2,-9 ] 61 -> 65 -0.19725 61 -> 78 -0.21467

Excited State 13: Singlet-BU 50.72499 1000/cm 197.14 nm f=0.3960 57 -> 62 -0.20838 58 -> 70 0.12253 59 -> 62 0.40898 33% [ 3,-1 ] 61 -> 69 -0.49036 48% [ 1,-8 ] Excited State 14: Singlet-BG 51.08391 1000/cm 195.76 nm f=0.0000 56 -> 63 -0.13137 60 -> 64 -0.29075 17% [ 2,-3 ] 61 -> 63 -0.13640 61 -> 68 0.58282 68% [ 1,-7 ] Excited State 15: Singlet-AU 52.12678 1000/cm 191.84 nm f=1.4186 57 -> 66 0.43517 38% [ 5,-5 ] 57 -> 69 -0.20339 58 -> 67 -0.27712 15% [ 4,-6 ] 59 -> 66 0.14238 59 -> 69 0.23870 11% [ 3,-8 ] 61 -> 72 -0.20843 61 -> 74 -0.16032 Excited State 16: Singlet-AG 52.56393 1000/cm 190.24 nm f=0.0000 57 -> 63 0.12230 58 -> 64 0.28968 17% [ 4,-3 ] 59 -> 63 0.32135 21% [ 3,-2 ] 60 -> 65 0.19255 61 -> 71 -0.45389 41% [ 1,-10 ] Excited State 17: Singlet-AU 52.88091 1000/cm 189.10 nm f=0.0454 58 -> 63 0.47053 44% [ 4,-2 ] 58 -> 67 -0.11563 59 -> 64 0.44034 39% [ 3,-3 ] Excited State 18: Singlet-AG 52.9664 1000/cm 188.80 nm f=0.0000 58 -> 64 0.34662 24% [ 4,-3 ] 59 -> 63 0.37501 28% [ 3,-2 ] 60 -> 65 -0.17124 61 -> 71 0.36573 27% [ 1,-10 ] Excited State 19: Singlet-AU 53.40275 1000/cm 187.26 nm f=0.0251 57 -> 66 0.19176 61 -> 72 0.54803 60% [ 1,-11 ] 61 -> 74 0.28319 16% [ 1,-13 ] Excited State 20: Singlet-AG 53.95605 1000/cm 185.34 nm f=0.0000 57 -> 63 0.52362 55% [ 5,-2 ] 57 -> 68 0.34122 23% [ 5,-7 ] 57 -> 75 0.10848 59 -> 67 0.10322 61 -> 71 0.15313 Excited State 21: Singlet-AG 54.23189 1000/cm 184.39 nm f=0.0000 56 -> 70 0.10953 57 -> 63 -0.11283 58 -> 66 -0.24581 12% [ 4,-5 ] 58 -> 69 -0.33345 22% [ 4,-8 ] 59 -> 67 0.42202 36% [ 3,-6 ] 60 -> 62 -0.17394 60 -> 78 0.10107 61 -> 70 -0.15293 61 -> 71 -0.16787 Excited State 22: Singlet-BG 54.42627 1000/cm 183.73 nm f=0.0000 60 -> 66 0.60169 72% [ 2,-5 ] 60 -> 69 -0.26438 14% [ 2,-8 ] 61 -> 75 0.10226 61 -> 81 0.15712 Excited State 23: Singlet-BU 54.48998 1000/cm 183.52 nm f=0.0542 57 -> 65 0.11277 59 -> 65 0.10419 60 -> 68 0.29886 18% [ 2,-7 ] 61 -> 73 0.53941 58% [ 1,-12 ] 61 -> 80 0.14604 Excited State 24: Singlet-AU 54.66339 1000/cm 182.94 nm f=0.0016 55 -> 62 -0.15478 56 -> 62 -0.46438 43% [ 6,-1 ] 61 -> 78 0.45484 41% [ 1,-17 ] Excited State 25: Singlet-BG 55.61754 1000/cm 179.80 nm f=0.0000 56 -> 67 -0.24724 12% [ 6,-6 ] 58 -> 62 -0.33209 22% [ 4,-1 ] 58 -> 65 -0.10367 58 -> 78 0.16315 59 -> 70 0.14596 60 -> 69 0.33361 22% [ 2,-8 ] 61 -> 67 0.17500 61 -> 75 -0.18361 61 -> 77 0.19381 Excited State 26: Singlet-BU 56.04502 1000/cm 178.43 nm f=0.0409 56 -> 66 -0.14263 56 -> 69 -0.23025 11% [ 6,-8 ] 58 -> 70 -0.17680 58 -> 71 -0.14098 59 -> 62 0.30020 18% [ 3,-1 ] 59 -> 65 0.15943 59 -> 78 -0.17600 60 -> 67 0.34940 24% [ 2,-6 ] 61 -> 66 0.12379 61 -> 69 0.20105 61 -> 73 -0.11765 Excited State 27: Singlet-AU 56.36845 1000/cm 177.40 nm f=0.0002 56 -> 65 -0.10643 60 -> 71 0.25828 13% [ 2,-10 ] 61 -> 72 -0.26761 14% [ 1,-11 ] 61 -> 74 0.55055 61% [ 1,-13 ]

14

Excited State 28: Singlet-BG 56.48782 1000/cm 177.03 nm f=0.0000 58 -> 65 0.42030 35% [ 4,-4 ] 58 -> 72 0.10676 59 -> 71 -0.36734 27% [ 3,-10 ] 60 -> 66 0.11642 61 -> 75 -0.33084 22% [ 1,-14 ] Excited State 29: Singlet-BU 56.58945 1000/cm 176.71 nm f=0.0456 57 -> 65 -0.36994 27% [ 5,-4 ] 57 -> 72 0.17139 58 -> 71 -0.27720 15% [ 4,-10 ] 59 -> 65 0.32336 21% [ 3,-4 ] 60 -> 63 -0.25869 13% [ 2,-2 ] 61 -> 64 0.12772 Excited State 30: Singlet-BU 56.96449 1000/cm 175.55 nm f=0.0480 56 -> 69 0.10073 57 -> 65 0.39954 32% [ 5,-4 ] 57 -> 72 -0.17188 58 -> 71 -0.27901 16% [ 4,-10 ] 59 -> 65 0.31523 20% [ 3,-4 ] 60 -> 67 -0.15850 61 -> 73 -0.18255 Excited State 31: Singlet-AG 57.13145 1000/cm 175.03 nm f=0.0000 57 -> 67 -0.41832 35% [ 5,-6 ] 58 -> 66 0.18567 60 -> 72 -0.18141 61 -> 76 -0.41559 35% [ 1,-15 ] 61 -> 79 -0.13756 Excited State 32: Singlet-BG 57.28953 1000/cm 174.55 nm f=0.0000 56 -> 67 -0.13485 57 -> 70 -0.14896 58 -> 65 0.24391 12% [ 4,-4 ] 59 -> 71 -0.20826 60 -> 69 0.19606 60 -> 73 -0.14268 61 -> 75 0.47602 45% [ 1,-14 ] 61 -> 77 -0.10216 Excited State 33: Singlet-AU 57.30002 1000/cm 174.52 nm f=0.0001 59 -> 66 0.59357 70% [ 3,-5 ] 59 -> 69 -0.31901 20% [ 3,-8 ] Excited State 34: Singlet-AG 57.38148 1000/cm 174.27 nm f=0.0000 57 -> 67 0.15731 58 -> 66 0.54827 60% [ 4,-5 ] 58 -> 69 -0.33728 23% [ 4,-8 ] 61 -> 76 0.12840 Excited State 35: Singlet-AG 57.53472 1000/cm 173.81 nm f=0.0000 57 -> 67 -0.49503 49% [ 5,-6 ] 57 -> 68 0.13642 60 -> 72 0.13738 61 -> 76 0.39260 31% [ 1,-15 ] 61 -> 79 0.14633 Excited State 36: Singlet-BG 57.82428 1000/cm 172.94 nm f=0.0000 57 -> 70 -0.67113 90% [ 5,-9 ] 61 -> 75 -0.11445 Excited State 37: Singlet-BU 57.88235 1000/cm 172.76 nm f=0.0042 56 -> 64 0.14560 57 -> 65 -0.25215 13% [ 5,-4 ] 59 -> 65 0.13226 60 -> 63 0.50265 51% [ 2,-2 ] 60 -> 68 0.11285 61 -> 64 -0.24184 12% [ 1,-3 ] 61 -> 73 -0.10180 Excited State 38: Singlet-BG 58.11625 1000/cm 172.07 nm f=0.0000 56 -> 67 0.10114 60 -> 66 -0.13587 60 -> 84 0.10811 61 -> 67 -0.10079 61 -> 77 0.40485 33% [ 1,-16 ] 61 -> 81 0.45793 42% [ 1,-20 ] 61 -> 85 -0.10539 Excited State 39: Singlet-AU 58.40097 1000/cm 171.23 nm f=0.0284 55 -> 62 -0.13966 56 -> 62 -0.11848 57 -> 66 0.40373 33% [ 5,-5 ] 57 -> 69 0.45008 41% [ 5,-8 ] 58 -> 67 0.12335 59 -> 69 -0.13456 60 -> 70 -0.12835 61 -> 78 -0.18339 Excited State 40: Singlet-AU 58.77924 1000/cm 170.13 nm f=0.0262 55 -> 62 0.27122 15% [ 7,-1 ] 56 -> 62 0.13552 57 -> 69 0.44146 39% [ 5,-8 ] 58 -> 67 -0.17582 59 -> 69 0.14299 60 -> 70 0.16105 61 -> 78 0.29886 18% [ 1,-17 ] Excited State 41: Singlet-AG 58.92119 1000/cm 169.72 nm f=0.0000 58 -> 64 0.19017 58 -> 73 -0.30433 19% [ 4,-12 ] 59 -> 63 -0.20009 59 -> 68 -0.50755 52% [ 3,-7 ] 61 -> 71 -0.10409 Excited State 42: Singlet-AU 58.98652 1000/cm 169.53 nm f=0.0002 58 -> 63 -0.20591

58 -> 68 -0.51567 53% [ 4,-7 ] 59 -> 64 0.18471 59 -> 73 -0.31351 20% [ 3,-12 ] Excited State 43: Singlet-BG 59.00749 1000/cm 169.47 nm f=0.0000 56 -> 63 0.24544 12% [ 6,-2 ] 60 -> 64 0.42889 37% [ 2,-3 ] 60 -> 73 0.23389 11% [ 2,-12 ] 60 -> 80 0.10731 61 -> 63 -0.19130 61 -> 68 0.20412 61 -> 77 -0.15577 61 -> 81 0.15453 61 -> 85 0.10986 Excited State 44: Singlet-BU 59.2301 1000/cm 168.83 nm f=0.2303 54 -> 62 -0.24309 12% [ 8,-1 ] 56 -> 69 -0.18506 58 -> 70 0.38031 29% [ 4,-9 ] 59 -> 62 -0.13222 59 -> 72 0.13909 59 -> 78 0.22907 10% [ 3,-17 ] 60 -> 67 0.24490 12% [ 2,-6 ] 61 -> 80 0.14564 61 -> 84 0.10636 Excited State 45: Singlet-BG 59.53901 1000/cm 167.96 nm f=0.0000 56 -> 67 0.14167 58 -> 62 -0.16149 58 -> 72 0.18049 58 -> 78 0.28408 16% [ 4,-17 ] 59 -> 70 0.47267 45% [ 3,-9 ] 59 -> 76 0.11897 60 -> 66 -0.10218 60 -> 69 -0.24891 12% [ 2,-8 ] Excited State 46: Singlet-BU 59.66161 1000/cm 167.61 nm f=0.1393 56 -> 66 -0.18824 57 -> 62 -0.12275 57 -> 78 -0.13746 58 -> 70 0.19205 59 -> 78 0.12101 60 -> 63 0.10945 60 -> 67 0.11157 60 -> 75 -0.18070 60 -> 81 -0.13014 61 -> 73 0.11627 61 -> 80 -0.42777 37% [ 1,-19 ] 61 -> 82 -0.12629 61 -> 84 -0.19343 Excited State 47: Singlet-AU 60.04634 1000/cm 166.54 nm f=0.2065 51 -> 62 -0.11612 55 -> 62 -0.41183 34% [ 7,-1 ] 56 -> 78 0.14238 58 -> 67 -0.12858 59 -> 69 0.10946 60 -> 70 0.42841 37% [ 2,-9 ] Excited State 48: Singlet-AG 60.09876 1000/cm 166.39 nm f=0.0000 59 -> 68 -0.10823 60 -> 65 0.21443 60 -> 72 -0.11564 60 -> 74 0.28186 16% [ 2,-13 ] 61 -> 71 0.13447 61 -> 76 -0.15705 61 -> 79 0.50827 52% [ 1,-18 ] Excited State 49: Singlet-BG 60.30927 1000/cm 165.81 nm f=0.0000 56 -> 68 -0.14763 60 -> 64 0.27747 15% [ 2,-3 ] 60 -> 73 -0.18488 61 -> 63 -0.13435 61 -> 68 0.12280 61 -> 77 0.31539 20% [ 1,-16 ] 61 -> 81 -0.36170 26% [ 1,-20 ] 61 -> 85 -0.17347 Excited State 50: Singlet-BU 60.47058 1000/cm 165.37 nm f=0.0852 54 -> 62 0.23453 11% [ 8,-1 ] 55 -> 66 -0.13985 56 -> 66 -0.38535 30% [ 6,-5 ] 56 -> 69 0.16883 57 -> 72 -0.17891 57 -> 74 -0.18194 58 -> 70 0.12385 61 -> 80 0.23177 11% [ 1,-19 ] Excited State 51: Singlet-AU 60.54801 1000/cm 165.16 nm f=0.0002 57 -> 64 -0.60437 73% [ 5,-3 ] 57 -> 73 -0.29825 18% [ 5,-12 ] 57 -> 80 -0.15400 Excited State 52: Singlet-BU 60.56334 1000/cm 165.12 nm f=0.0286 52 -> 70 -0.18561 54 -> 62 -0.53936 58% [ 8,-1 ] 56 -> 66 -0.17747 56 -> 69 0.10942 57 -> 72 -0.10532 57 -> 74 -0.10512 58 -> 70 -0.12091 Excited State 53: Singlet-AG 60.65528 1000/cm 164.87 nm f=0.0000 56 -> 71 -0.17018 60 -> 65 0.56111 63% [ 2,-4 ] 61 -> 71 0.18436 61 -> 76 0.13600 61 -> 79 -0.24772 12% [ 1,-18 ]

Excited State 54: Singlet-BU 61.44248 1000/cm 162.75 nm f=0.0042 56 -> 66 -0.17818 57 -> 72 0.42586 36% [ 5,-11 ] 57 -> 74 0.37195 28% [ 5,-13 ] 57 -> 78 -0.23175 11% [ 5,-17 ] 61 -> 80 0.13387 Excited State 55: Singlet-AG 61.54007 1000/cm 162.50 nm f=0.0000 51 -> 70 0.17986 53 -> 62 -0.47076 44% [ 9,-1 ] 53 -> 78 -0.10608 55 -> 70 -0.26270 14% [ 7,-9 ] 56 -> 70 -0.26688 14% [ 6,-9 ] 60 -> 65 -0.10553 60 -> 78 -0.16852 Excited State 56: Singlet-AU 61.62799 1000/cm 162.26 nm f=0.0653 53 -> 70 0.13999 55 -> 62 0.33127 22% [ 7,-1 ] 56 -> 62 -0.33660 23% [ 6,-1 ] 56 -> 78 0.15516 60 -> 70 0.33557 23% [ 2,-9 ] 61 -> 78 -0.23655 11% [ 1,-17 ] Excited State 57: Singlet-BU 62.24742 1000/cm 160.65 nm f=0.0136 56 -> 64 -0.16142 58 -> 76 0.11596 59 -> 65 -0.14381 59 -> 72 0.16889 60 -> 68 0.50351 51% [ 2,-7 ] 61 -> 64 0.18084 61 -> 73 -0.22476 10% [ 1,-12 ] 61 -> 80 -0.11076 Excited State 58: Singlet-BU 62.47406 1000/cm 160.07 nm f=0.0400 58 -> 70 -0.11808 58 -> 71 -0.17200 58 -> 76 0.26495 14% [ 4,-15 ] 59 -> 65 -0.22081 10% [ 3,-4 ] 59 -> 72 0.43937 39% [ 3,-11 ] 60 -> 67 -0.18867 60 -> 68 -0.19295 61 -> 73 0.11335 Excited State 59: Singlet-BG 62.48052 1000/cm 160.05 nm f=0.0000 58 -> 65 0.25942 13% [ 4,-4 ] 58 -> 72 -0.48219 47% [ 4,-11 ] 59 -> 70 0.13364 59 -> 71 0.17367 59 -> 76 -0.29804 18% [ 3,-15 ] 60 -> 69 -0.14598 Excited State 60: Singlet-AU 62.75716 1000/cm 159.34 nm f=0.0000 56 -> 65 -0.26381 14% [ 6,-4 ] 60 -> 71 0.48054 46% [ 2,-10 ] 60 -> 76 0.20139 61 -> 65 0.13456 61 -> 72 0.14553 61 -> 74 -0.18980 61 -> 83 0.16782 Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (AG) (AU) (AG) (AU) (AG) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (AG) (AU) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BU) (BG) (AU) (BU) (BU) (AG) (BG) (BU) (BG) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (AG) (BU) (BG) Virtual (BU) (AG) (AU) (BU) (AU) (AG) (AG) (AU) (BG) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (BU) (AU) (BG) (AU) (BU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AU) (BG) (AU) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BG) (AU) (AU) (BU) (AG) (AU) (BG) (AG) (BG) (AU) (BU) (BU) (BG) (AU) (BG) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (BG) (AG) (AU) (AU) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AU) (BG) (AG) (AU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BG) (AU) (BU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (AU) (AG) (BG) (AU) (AG) (AU) (BU) (AU) (AG) (AG) (BG) (BU) (BG) (BU) (AU) (AG) (AG) (AU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (BU) (BU) (BG) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (AG) (BU) (BG) (BU) (BG) (AU) (AG) (AG) (AU) (AG) (BU) (BU) (BG) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (AU) (AU) (AU) (BG) (AG) (AU) (AU) (BG) (BU) (BG) (BU) (AG) (BU) (BG) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (AU) (AU) (AG) (AU) (BG) (AG) (AU) (BU) (BG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AU) (AG) (AU) (BU) (BG) (BG) (AG) (AU) (AG) (AU) Alpha occ. eigenvalues -- -10.28240 -10.28240 -10.28184 -10.28183 -10.27276 Alpha occ. eigenvalues -- -10.27276 -10.27264 -10.27264 -10.27247 -10.27244 Alpha occ. eigenvalues -- -10.27188 -10.27188 -10.27160 -10.27160 -10.27140

15

Alpha occ. eigenvalues -- -10.27139 -10.27135 -10.27135 -0.96272 -0.94885 Alpha occ. eigenvalues -- -0.93202 -0.87606 -0.83802 -0.83714 -0.83215 Alpha occ. eigenvalues -- -0.82715 -0.79429 -0.71487 -0.70511 -0.68534 Alpha occ. eigenvalues -- -0.67505 -0.66578 -0.64999 -0.61156 -0.59464 Alpha occ. eigenvalues -- -0.55898 -0.54830 -0.54439 -0.52085 -0.51906 Alpha occ. eigenvalues -- -0.51153 -0.50653 -0.49690 -0.49175 -0.49046 Alpha occ. eigenvalues -- -0.48698 -0.45068 -0.44851 -0.44523 -0.42733 Alpha occ. eigenvalues -- -0.42219 -0.41606 -0.40877 -0.40188 -0.39868 Alpha occ. eigenvalues -- -0.34790 -0.31405 -0.31274 -0.31268 -0.30974 Alpha occ. eigenvalues -- -0.27071 Alpha virt. eigenvalues -- -0.00859 0.01345 0.01858 0.02431 0.02522 Alpha virt. eigenvalues -- 0.02680 0.02939 0.02970 0.03091 0.03294 Alpha virt. eigenvalues -- 0.04239 0.04485 0.04991 0.05421 0.06317 Alpha virt. eigenvalues -- 0.06815 0.06851 0.06913 0.07303 0.08005 Alpha virt. eigenvalues -- 0.08911 0.09817 0.09964 0.10590 0.11313 Alpha virt. eigenvalues -- 0.11346 0.12775 0.13428 0.13685 0.13782 Alpha virt. eigenvalues -- 0.13928 0.14261 0.14277 0.14774 0.14812 Alpha virt. eigenvalues -- 0.15368 0.15393 0.15638 0.15928 0.16081 Alpha virt. eigenvalues -- 0.16166 0.16283 0.16315 0.16555 0.16576 Alpha virt. eigenvalues -- 0.17107 0.17650 0.17919 0.18013 0.18413 Alpha virt. eigenvalues -- 0.18869 0.18888 0.19920 0.20037 0.20645 Alpha virt. eigenvalues -- 0.20955 0.21667 0.21720 0.21923 0.21935 Alpha virt. eigenvalues -- 0.22089 0.22712 0.23595 0.23807 0.24069 Alpha virt. eigenvalues -- 0.24407 0.24964 0.25724 0.25830 0.26292 Alpha virt. eigenvalues -- 0.26486 0.26534 0.27254 0.27422 0.27583 Alpha virt. eigenvalues -- 0.27958 0.28165 0.28915 0.29062 0.29777 Alpha virt. eigenvalues -- 0.30583 0.31260 0.32057 0.32155 0.32395 Alpha virt. eigenvalues -- 0.33502 0.33676 0.33790 0.34049 0.34458 Alpha virt. eigenvalues -- 0.34474 0.35367 0.35498 0.36061 0.36177 Alpha virt. eigenvalues -- 0.36824 0.36891 0.37694 0.37866 0.37889 Alpha virt. eigenvalues -- 0.38205 0.39458 0.40504 0.40950 0.41288 Alpha virt. eigenvalues -- 0.41644 0.43091 0.43287 0.43915 0.44816 Alpha virt. eigenvalues -- 0.45032 0.45468 0.45620 0.48755 0.48798 Alpha virt. eigenvalues -- 0.50441 0.52618 0.53955 0.61173 0.63036 Alpha virt. eigenvalues -- 0.67036 0.67832 0.68143 0.69471 0.73545 Alpha virt. eigenvalues -- 0.73567 0.74802 0.75300 0.75937 0.76780 Alpha virt. eigenvalues -- 0.77072 0.77622 0.77898 0.78451 0.78872 Alpha virt. eigenvalues -- 0.79133 0.79307 0.79950 0.80234 0.80312 Alpha virt. eigenvalues -- 0.80656 0.80829 0.82430 0.82574 0.82659 Alpha virt. eigenvalues -- 0.83680 0.83821 0.84888 0.85622 0.88251 Alpha virt. eigenvalues -- 0.88702 0.88829 0.90198 0.90703 0.92693 Alpha virt. eigenvalues -- 0.92936 0.93696 0.95142 0.95532 0.96043 Alpha virt. eigenvalues -- 0.99712 1.00997 1.01196 1.04215 1.04861 Alpha virt. eigenvalues -- 1.05131 1.05294 1.06333 1.06555 1.07156 Alpha virt. eigenvalues -- 1.08439 1.09114 1.09806 1.10213 1.11370 Alpha virt. eigenvalues -- 1.11626 1.12641 1.13899 1.14880 1.17714 Alpha virt. eigenvalues -- 1.18301 1.18786 1.19760 1.21153 1.22196 Alpha virt. eigenvalues -- 1.22537 1.22821 1.22911 1.23272 1.24288 Alpha virt. eigenvalues -- 1.24549 1.26628 1.27001 1.30940 1.32410 Alpha virt. eigenvalues -- 1.33984 1.34235 1.35995 1.37259 1.38641 Alpha virt. eigenvalues -- 1.38845 1.39880 1.42168 1.42903 1.45147 Alpha virt. eigenvalues -- 1.45514 1.45519 1.46205 1.46804 1.47031 Alpha virt. eigenvalues -- 1.48130 1.48744 1.48792 1.49852 1.50818 Alpha virt. eigenvalues -- 1.50939 1.51799 1.52733 1.54523 1.57280 Alpha virt. eigenvalues -- 1.58087 1.66745 1.76342 1.79306 1.85235 Alpha virt. eigenvalues -- 1.86705 1.89177 1.89262 1.89385 1.91132 Alpha virt. eigenvalues -- 1.91682 1.92143 1.95156 1.95607 1.97264 Alpha virt. eigenvalues -- 1.97379 1.99471 1.99709 2.02940 2.04099 Alpha virt. eigenvalues -- 2.04287 2.04712 2.04849 2.05136 2.06086 Alpha virt. eigenvalues -- 2.07006 2.07340 2.07940 2.09125 2.09300 Alpha virt. eigenvalues -- 2.09305 2.09961 2.11936 2.13695 2.13948 Alpha virt. eigenvalues -- 2.15740 2.15843 2.17028 2.25604 2.29344 Alpha virt. eigenvalues -- 2.32193 2.32517 2.33155 2.35672 2.36917 Alpha virt. eigenvalues -- 2.37859 2.38634 2.39978 2.40047 2.42296 Alpha virt. eigenvalues -- 2.43905 2.45995 2.46038 2.46843 2.47222 Alpha virt. eigenvalues -- 2.47721 2.48058 2.48168 2.48596 2.51569 Alpha virt. eigenvalues -- 2.53204 2.54703 2.54808 2.55300 2.57706 Alpha virt. eigenvalues -- 2.57850 2.59241 2.59630 2.59811 2.60152 Alpha virt. eigenvalues -- 2.61970 2.62963 2.64459 2.64789 2.65567 Alpha virt. eigenvalues -- 2.66734 2.67331 2.67508 2.71156 2.72176 Alpha virt. eigenvalues -- 2.72206 2.72353 2.74170 2.74685 2.75804 Alpha virt. eigenvalues -- 2.78303 2.78369 2.82223 2.83664 2.85090 Alpha virt. eigenvalues -- 2.88383 2.90463 2.91727 2.93226 2.96162 Alpha virt. eigenvalues -- 3.01289 3.02681 3.07348 3.13004 3.13812 Alpha virt. eigenvalues -- 3.15624 3.16256 3.25341 3.26583 3.28753 Alpha virt. eigenvalues -- 3.35295 3.37105 3.37120 3.37848 3.38034 Alpha virt. eigenvalues -- 3.38320 3.43943 3.47195 3.48705 3.53665 Alpha virt. eigenvalues -- 3.54370 3.62230 3.62578 3.62768 3.87270 Alpha virt. eigenvalues -- 3.97468 3.99168 4.37447 4.37752 4.38080 Alpha virt. eigenvalues -- 4.40409 4.40981 4.41279 4.46120 4.47900 Alpha virt. eigenvalues -- 4.49442 4.51221 4.57357 4.57595 4.59471 Alpha virt. eigenvalues -- 4.60438 4.63414 4.82759 4.92564 4.99668 Normal termination of Gaussian 09

16

****************************************** Gaussian 09: AM64L-G09RevA.02 11-Jun-2009 1-Apr-2013 ****************************************** ------------------------------------------------------------ #T TD(Nstates=60,conver=3) cam-b3lyp/6-31++G(d,p) guess=read ------------------------------------------------------------ ----------------------------------------- Terphenyl, D2 sym [b3lyp/6-31+(d,p) geom] -----------------------------------------

--------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.425288 2 6 0 0.000000 0.000000 -1.425288 3 6 0 -0.000128 1.202106 0.696714 4 6 0 0.000128 -1.202106 0.696714 5 6 0 0.000128 1.202106 -0.696714 6 6 0 -0.000128 -1.202106 -0.696714 7 6 0 0.000000 0.000000 2.911040 8 6 0 0.000000 0.000000 -2.911040 9 6 0 0.778216 -0.921745 3.634273 10 6 0 -0.778216 -0.921745 -3.634273 11 6 0 -0.778216 0.921745 3.634273 12 6 0 0.778216 0.921745 -3.634273 13 6 0 0.778334 -0.922241 5.030094 14 6 0 -0.778334 -0.922241 -5.030094 15 6 0 -0.778334 0.922241 5.030094 16 6 0 0.778334 0.922241 -5.030094 17 6 0 0.000000 0.000000 5.735068 18 6 0 0.000000 0.000000 -5.735068 19 1 0 0.015701 2.149694 1.227331 20 1 0 -0.015701 -2.149694 1.227331 21 1 0 -0.015701 2.149694 -1.227331 22 1 0 0.015701 -2.149694 -1.227331 23 1 0 1.406941 -1.626744 3.098205 24 1 0 -1.406941 -1.626744 -3.098205 25 1 0 -1.406941 1.626744 3.098205 26 1 0 1.406941 1.626744 -3.098205 27 1 0 1.394524 -1.638031 5.567010 28 1 0 -1.394524 -1.638031 -5.567010 29 1 0 -1.394524 1.638031 5.567010 30 1 0 1.394524 1.638031 -5.567010 31 1 0 0.000000 0.000000 6.821147 32 1 0 0.000000 0.000000 -6.821147 --------------------------------------------------------------------- SCF Done: E(RCAM-B3LYP) = -693.993818643 a.u. after 1 cycles *********************************************************************** Excited states from <AA,BB:AA,BB> singles matrix: *********************************************************************** Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -2.8824 8.3081 0.9625 2 0.0000 0.0020 0.0000 0.0000 0.0000 3 0.0000 -0.0120 0.0000 0.0001 0.0000 4 -0.0114 0.0000 0.0000 0.0001 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 -0.2244 0.0000 0.0503 0.0071 7 0.0000 -0.2507 0.0000 0.0629 0.0092 8 -0.0965 0.0000 0.0000 0.0093 0.0014 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.9496 0.0000 0.0000 0.9017 0.1374 11 0.0000 0.0000 0.0763 0.0058 0.0009 12 0.0000 1.1752 0.0000 1.3811 0.2114 13 0.0000 0.0000 0.0000 0.0000 0.0000 14 0.0000 -0.8333 0.0000 0.6944 0.1080 15 0.0000 0.0000 1.5657 2.4514 0.3843 16 0.0000 0.0000 -2.5748 6.6295 1.0523 17 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.0000 0.0000 0.2007 0.0403 0.0065 19 0.0000 0.0000 -0.4871 0.2373 0.0389 20 0.0000 0.0000 0.0000 0.0000 0.0000 21 -0.1794 0.0000 0.0000 0.0322 0.0053 22 0.1054 0.0000 0.0000 0.0111 0.0018 23 0.0000 0.0000 0.0174 0.0003 0.0001 24 0.0000 0.0000 -0.0969 0.0094 0.0016 25 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.3507 0.0000 0.1230 0.0208 27 0.3324 0.0000 0.0000 0.1105 0.0188 28 -0.3652 0.0000 0.0000 0.1334 0.0228 29 0.0000 -0.7528 0.0000 0.5668 0.0976 30 0.0919 0.0000 0.0000 0.0084 0.0015 31 0.0000 0.0000 0.0000 0.0000 0.0000 32 0.0000 0.0000 0.0397 0.0016 0.0003 33 0.0000 0.0000 -0.3104 0.0963 0.0168 34 0.0000 -0.1454 0.0000 0.0211 0.0037 35 -0.0498 0.0000 0.0000 0.0025 0.0004 36 0.1154 0.0000 0.0000 0.0133 0.0024 37 0.0000 0.0522 0.0000 0.0027 0.0005

38 0.0000 0.0000 0.0000 0.0000 0.0000 39 0.0000 0.0000 0.4840 0.2342 0.0417 40 -0.1466 0.0000 0.0000 0.0215 0.0038 41 0.0000 0.0000 -0.3992 0.1594 0.0286 42 0.0000 0.0000 0.0000 0.0000 0.0000 43 1.0208 0.0000 0.0000 1.0420 0.1874 44 0.0000 0.0000 0.0000 0.0000 0.0000 45 0.0000 -0.0052 0.0000 0.0000 0.0000 46 0.0000 0.0000 0.4560 0.2079 0.0375 47 0.0000 0.9239 0.0000 0.8537 0.1541 48 0.0000 0.0000 0.0000 0.0000 0.0000 49 0.0000 0.7443 0.0000 0.5540 0.1012 50 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.0000 -0.2884 0.0000 0.0832 0.0153 52 0.0000 0.0000 -0.7860 0.6178 0.1137 53 -0.4072 0.0000 0.0000 0.1658 0.0306 54 0.0000 0.0000 -0.6369 0.4057 0.0761 55 -0.0003 0.0025 0.0002 0.0000 0.0000 56 0.0000 0.0005 0.0001 0.0000 0.0000 57 -0.0191 -0.0016 -0.0005 0.0004 0.0001 58 -0.2575 0.0003 0.0004 0.0663 0.0126 59 0.0001 -0.5376 -0.0013 0.2890 0.0549 60 0.0034 -0.0096 0.0678 0.0047 0.0009 Excitation energies and oscillator strengths: ================================================================ The notation [ i,-j ] indicates promotion of an electron from the i'th highest occupied to the j'th lowest unoccupied MO /js-l ================================================================ Excited State 1: Singlet-B1 38.14032 1000/cm 262.19 nm f=0.9625 60 -> 70 -0.11639 61 -> 62 0.68179 93% [ 1,-1 ] Excited State 2: Singlet-B2 40.18656 1000/cm 248.84 nm f=0.0000 56 -> 65 -0.10692 57 -> 62 -0.40983 34% [ 5,-1 ] 57 -> 79 -0.12093 61 -> 65 0.45129 41% [ 1,-4 ] 61 -> 67 0.17216 61 -> 69 -0.21054 Excited State 3: Singlet-B2 41.63432 1000/cm 240.19 nm f=0.0000 58 -> 62 0.36481 27% [ 4,-1 ] 59 -> 70 0.23167 11% [ 3,-9 ] 60 -> 68 0.28418 16% [ 2,-7 ] 61 -> 65 -0.22889 10% [ 1,-4 ] 61 -> 67 0.32085 21% [ 1,-6 ] 61 -> 69 -0.16731 Excited State 4: Singlet-B3 41.7061 1000/cm 239.77 nm f=0.0000 56 -> 68 0.10731 58 -> 66 0.10040 58 -> 70 -0.23629 11% [ 4,-9 ] 59 -> 62 -0.36797 27% [ 3,-1 ] 60 -> 65 -0.18301 60 -> 67 0.19621 60 -> 69 -0.10249 61 -> 68 0.42358 36% [ 1,-7 ] Excited State 5: Singlet-A 45.66789 1000/cm 218.97 nm f=0.0000 58 -> 68 -0.18171 59 -> 65 -0.12674 59 -> 67 0.12177 60 -> 62 0.43295 37% [ 2,-1 ] 61 -> 66 0.22494 10% [ 1,-5 ] 61 -> 70 -0.41452 34% [ 1,-9 ] Excited State 6: Singlet-B2 46.3696 1000/cm 215.66 nm f=0.0071 60 -> 64 -0.14519 61 -> 63 0.62329 78% [ 1,-2 ] 61 -> 67 0.13158 61 -> 69 0.14943 Excited State 7: Singlet-B2 48.24726 1000/cm 207.27 nm f=0.0092 57 -> 62 0.47748 46% [ 5,-1 ] 58 -> 62 0.21380 59 -> 70 0.11761 61 -> 65 0.42626 36% [ 1,-4 ] Excited State 8: Singlet-B3 48.66424 1000/cm 205.49 nm f=0.0014 60 -> 63 -0.28118 16% [ 2,-2 ] 61 -> 64 0.60301 73% [ 1,-3 ] 61 -> 72 0.11288 Excited State 9: Singlet-A 49.44015 1000/cm 202.27 nm f=0.0000 56 -> 70 0.10188 60 -> 62 -0.37289 28% [ 2,-1 ] 61 -> 66 0.53890 58% [ 1,-5 ] 61 -> 70 -0.12964 Excited State 10: Singlet-B3 50.15072 1000/cm 199.40 nm f=0.1374 58 -> 70 0.15235 59 -> 62 0.46164 43% [ 3,-1 ] 61 -> 68 0.47605 45% [ 1,-7 ] Excited State 11: Singlet-B1 50.20153 1000/cm 199.20 nm f=0.0009 56 -> 62 -0.25933 13% [ 6,-1 ] 57 -> 65 0.23520 11% [ 5,-4 ] 57 -> 67 0.15057 57 -> 69 -0.14349 58 -> 65 -0.21709 58 -> 67 0.17200 59 -> 68 -0.28170 16% [ 3,-7 ] 60 -> 66 -0.12240 60 -> 70 0.21122 61 -> 71 -0.14246 61 -> 76 -0.12746

61 -> 79 0.22190 10% [ 1,-18 ] Excited State 12: Singlet-B2 50.38705 1000/cm 198.47 nm f=0.2114 57 -> 62 -0.19932 58 -> 62 0.35781 26% [ 4,-1 ] 59 -> 70 0.10951 60 -> 64 -0.13541 61 -> 63 0.13698 61 -> 67 -0.48528 47% [ 1,-6 ] 61 -> 69 0.12229 Excited State 13: Singlet-A 50.64111 1000/cm 197.47 nm f=0.0000 60 -> 62 0.31008 19% [ 2,-1 ] 60 -> 79 0.11032 61 -> 66 0.32294 21% [ 1,-5 ] 61 -> 70 0.46689 44% [ 1,-9 ] 61 -> 73 -0.17820 Excited State 14: Singlet-B2 51.19924 1000/cm 195.32 nm f=0.1080 56 -> 63 0.12294 57 -> 62 0.10240 58 -> 62 -0.14038 60 -> 64 -0.25411 13% [ 2,-3 ] 61 -> 65 -0.10050 61 -> 67 -0.17879 61 -> 69 -0.55191 61% [ 1,-8 ] Excited State 15: Singlet-B1 51.61301 1000/cm 193.75 nm f=0.3843 56 -> 62 0.10875 57 -> 65 0.12396 58 -> 63 -0.13825 58 -> 65 0.11420 58 -> 67 -0.11672 59 -> 64 -0.11456 59 -> 68 0.17458 60 -> 70 -0.10149 61 -> 71 -0.52209 55% [ 1,-10 ] 61 -> 74 0.23412 11% [ 1,-13 ] Excited State 16: Singlet-B1 52.25664 1000/cm 191.36 nm f=1.0523 57 -> 63 -0.13028 57 -> 65 -0.42472 36% [ 5,-4 ] 57 -> 67 -0.18902 57 -> 69 0.13995 58 -> 65 -0.12070 58 -> 67 0.19551 58 -> 69 -0.11251 59 -> 68 -0.25565 13% [ 3,-7 ] 60 -> 66 -0.10671 61 -> 71 -0.24900 12% [ 1,-10 ] Excited State 17: Singlet-A 52.84461 1000/cm 189.23 nm f=0.0000 58 -> 64 -0.44994 40% [ 4,-3 ] 59 -> 63 -0.48689 47% [ 3,-2 ] Excited State 18: Singlet-B1 52.91075 1000/cm 189.00 nm f=0.0065 58 -> 63 0.46797 44% [ 4,-2 ] 59 -> 64 0.44170 39% [ 3,-3 ] 61 -> 71 -0.15120 Excited State 19: Singlet-B1 53.91411 1000/cm 185.48 nm f=0.0389 57 -> 63 0.50972 52% [ 5,-2 ] 57 -> 67 0.17936 57 -> 69 0.31425 20% [ 5,-8 ] 57 -> 75 -0.10468 61 -> 74 0.16042 Excited State 20: Singlet-A 54.07461 1000/cm 184.93 nm f=0.0000 58 -> 68 -0.40800 33% [ 4,-7 ] 59 -> 65 -0.27978 16% [ 3,-4 ] 59 -> 67 0.28499 16% [ 3,-6 ] 59 -> 69 -0.12602 60 -> 62 -0.18010 60 -> 79 -0.10252 61 -> 70 0.19229 61 -> 73 0.14244 Excited State 21: Singlet-B3 54.1722 1000/cm 184.60 nm f=0.0053 60 -> 65 0.34202 23% [ 2,-4 ] 60 -> 67 0.29867 18% [ 2,-6 ] 61 -> 64 0.10525 61 -> 72 -0.41286 34% [ 1,-11 ] 61 -> 77 -0.22254 10% [ 1,-16 ] Excited State 22: Singlet-B3 54.68679 1000/cm 182.86 nm f=0.0018 60 -> 65 0.41333 34% [ 2,-4 ] 60 -> 69 -0.30917 19% [ 2,-8 ] 61 -> 72 0.37001 27% [ 1,-11 ] 61 -> 77 -0.11242 Excited State 23: Singlet-B1 54.70211 1000/cm 182.81 nm f=0.0001 56 -> 62 -0.45596 42% [ 6,-1 ] 61 -> 71 -0.11670 61 -> 76 0.23899 11% [ 1,-15 ] 61 -> 79 -0.42535 36% [ 1,-18 ] Excited State 24: Singlet-B1 54.87148 1000/cm 182.24 nm f=0.0016 57 -> 63 0.16274 57 -> 67 0.11861 60 -> 66 -0.15535 61 -> 71 -0.15850 61 -> 74 -0.57547 66% [ 1,-13 ] 61 -> 76 -0.16308 Excited State 25: Singlet-A 55.0207 1000/cm 181.75 nm f=0.0000 58 -> 68 0.13317 59 -> 65 0.10526 60 -> 71 0.23156 11% [ 2,-10 ] 61 -> 73 0.58264 68% [ 1,-12 ]

17

61 -> 80 0.14179 Excited State 26: Singlet-B2 55.5869 1000/cm 179.90 nm f=0.0208 56 -> 65 0.14341 56 -> 67 -0.17207 58 -> 62 0.33774 23% [ 4,-1 ] 58 -> 71 -0.15272 58 -> 79 0.14991 59 -> 66 0.18554 60 -> 68 -0.30876 19% [ 2,-7 ] 61 -> 65 -0.10995 61 -> 78 0.26063 14% [ 1,-17 ] Excited State 27: Singlet-B3 56.1281 1000/cm 178.16 nm f=0.0188 56 -> 68 -0.25339 13% [ 6,-7 ] 57 -> 66 -0.14160 58 -> 66 -0.18580 58 -> 70 0.10309 59 -> 62 -0.29717 18% [ 3,-1 ] 59 -> 71 0.16283 59 -> 79 -0.15617 60 -> 63 -0.10459 60 -> 65 0.14037 60 -> 67 -0.23704 11% [ 2,-6 ] 60 -> 69 0.15470 61 -> 68 0.20309 61 -> 72 -0.17386 Excited State 28: Singlet-B3 56.31925 1000/cm 177.56 nm f=0.0228 57 -> 66 -0.49957 50% [ 5,-5 ] 57 -> 70 0.21170 57 -> 73 0.15388 58 -> 66 0.22683 10% [ 4,-5 ] 59 -> 71 -0.15290 60 -> 63 -0.14993 60 -> 69 -0.11796 Excited State 29: Singlet-B2 56.68623 1000/cm 176.41 nm f=0.0976 58 -> 71 -0.40180 32% [ 4,-10 ] 59 -> 66 0.40339 33% [ 3,-5 ] 59 -> 70 0.15323 59 -> 73 0.12058 60 -> 68 0.10355 61 -> 75 -0.20794 61 -> 78 -0.16766 Excited State 30: Singlet-B3 56.88867 1000/cm 175.78 nm f=0.0015 56 -> 68 -0.14086 57 -> 66 0.23516 11% [ 5,-5 ] 57 -> 70 -0.11974 58 -> 66 0.32779 21% [ 4,-5 ] 58 -> 70 0.17636 59 -> 71 -0.34887 24% [ 3,-10 ] 60 -> 63 -0.12557 60 -> 65 0.16016 60 -> 67 -0.15341 61 -> 68 0.10117 61 -> 72 0.10539 Excited State 31: Singlet-A 57.20323 1000/cm 174.81 nm f=0.0000 58 -> 77 0.12593 59 -> 65 0.53016 56% [ 3,-4 ] 59 -> 67 0.35564 25% [ 3,-6 ] 59 -> 69 -0.21613 Excited State 32: Singlet-B1 57.2355 1000/cm 174.72 nm f=0.0003 58 -> 65 0.55316 61% [ 4,-4 ] 58 -> 67 0.32755 21% [ 4,-6 ] 58 -> 69 -0.20122 59 -> 77 0.12702 Excited State 33: Singlet-B1 57.32099 1000/cm 174.46 nm f=0.0168 57 -> 65 0.41433 34% [ 5,-4 ] 57 -> 67 -0.41684 35% [ 5,-6 ] 57 -> 69 0.29268 17% [ 5,-8 ] 57 -> 78 -0.11736 58 -> 67 0.10572 Excited State 34: Singlet-B2 57.58876 1000/cm 173.64 nm f=0.0037 56 -> 67 0.15728 59 -> 66 0.10310 59 -> 70 0.11854 60 -> 68 0.21844 10% [ 2,-7 ] 60 -> 72 -0.11139 61 -> 75 0.33838 23% [ 1,-14 ] 61 -> 78 0.41713 35% [ 1,-17 ] Excited State 35: Singlet-B3 57.70652 1000/cm 173.29 nm f=0.0004 57 -> 66 -0.16216 57 -> 70 0.11817 58 -> 66 0.12479 59 -> 71 -0.11038 60 -> 63 0.19487 60 -> 65 -0.12363 60 -> 67 -0.11095 60 -> 69 0.21315 60 -> 82 0.12106 61 -> 64 0.12108 61 -> 72 0.14802 61 -> 77 -0.45505 41% [ 1,-16 ] 61 -> 83 -0.10365 Excited State 36: Singlet-B3 58.09205 1000/cm 172.14 nm f=0.0024 56 -> 64 -0.11479 57 -> 70 0.38493 30% [ 5,-9 ] 57 -> 73 -0.15716 60 -> 63 0.38187 29% [ 2,-2 ] 61 -> 64 0.15872 61 -> 77 0.31242 20% [ 1,-16 ]

Excited State 37: Singlet-B2 58.30579 1000/cm 171.51 nm f=0.0005 56 -> 63 -0.10385 56 -> 69 -0.10239 60 -> 64 0.10298 60 -> 72 0.26984 15% [ 2,-11 ] 61 -> 67 -0.10584 61 -> 75 -0.42536 36% [ 1,-14 ] 61 -> 78 0.35358 25% [ 1,-17 ] 61 -> 82 0.10461 61 -> 86 -0.14376 Excited State 38: Singlet-A 58.44452 1000/cm 171.10 nm f=0.0000 57 -> 68 0.69308 96% [ 5,-7 ] Excited State 39: Singlet-B1 58.58083 1000/cm 170.70 nm f=0.0417 56 -> 62 -0.11021 57 -> 65 -0.11204 58 -> 69 0.13904 59 -> 68 0.10051 60 -> 73 -0.25570 13% [ 2,-12 ] 61 -> 74 -0.13778 61 -> 76 0.37629 28% [ 1,-15 ] 61 -> 79 0.37429 28% [ 1,-18 ] Excited State 40: Singlet-B3 58.59535 1000/cm 170.66 nm f=0.0038 56 -> 64 -0.11886 57 -> 66 -0.17289 57 -> 70 -0.45688 42% [ 5,-9 ] 57 -> 73 0.23605 11% [ 5,-12 ] 60 -> 63 0.32269 21% [ 2,-2 ] 61 -> 64 0.14614 61 -> 77 0.16531 Excited State 41: Singlet-B1 58.98652 1000/cm 169.53 nm f=0.0286 56 -> 62 0.13565 57 -> 67 0.13782 58 -> 63 0.17582 58 -> 67 0.28649 16% [ 4,-6 ] 58 -> 69 0.36675 27% [ 4,-8 ] 59 -> 64 -0.15980 59 -> 68 -0.10682 59 -> 72 0.26857 14% [ 3,-11 ] 60 -> 66 0.11170 60 -> 70 -0.13849 61 -> 76 0.10993 61 -> 79 -0.11426 Excited State 42: Singlet-A 58.98894 1000/cm 169.52 nm f=0.0000 58 -> 64 0.17061 58 -> 72 -0.28125 16% [ 4,-11 ] 59 -> 63 -0.16026 59 -> 67 -0.22092 10% [ 3,-6 ] 59 -> 69 -0.42113 35% [ 3,-8 ] 60 -> 74 -0.15155 61 -> 80 0.25498 13% [ 1,-19 ] Excited State 43: Singlet-B3 59.19381 1000/cm 168.94 nm f=0.1874 54 -> 62 -0.21763 56 -> 68 -0.14443 58 -> 66 0.16030 58 -> 70 -0.41022 34% [ 4,-9 ] 59 -> 62 0.14786 59 -> 71 0.12237 59 -> 76 -0.21305 59 -> 79 0.17996 60 -> 65 0.12786 60 -> 67 -0.20262 60 -> 69 0.12887 Excited State 44: Singlet-A 59.27769 1000/cm 168.70 nm f=0.0000 58 -> 72 0.14178 59 -> 63 0.11535 59 -> 69 0.25510 13% [ 3,-8 ] 60 -> 74 -0.28331 16% [ 2,-13 ] 61 -> 73 -0.10771 61 -> 80 0.49302 49% [ 1,-19 ] 61 -> 84 -0.11153 Excited State 45: Singlet-B2 59.3285 1000/cm 168.55 nm f=0.0000 56 -> 63 -0.23944 11% [ 6,-2 ] 56 -> 65 -0.12331 59 -> 70 0.16199 60 -> 64 0.40814 33% [ 2,-3 ] 60 -> 77 0.15147 61 -> 63 0.19576 61 -> 67 -0.13481 61 -> 69 -0.10523 61 -> 75 0.17588 61 -> 82 -0.16344 Excited State 46: Singlet-B1 59.33092 1000/cm 168.55 nm f=0.0375 56 -> 62 -0.20225 57 -> 67 -0.15675 57 -> 69 0.20237 58 -> 69 0.30393 18% [ 4,-8 ] 59 -> 68 0.17496 59 -> 72 0.15644 60 -> 70 0.19626 61 -> 76 -0.36081 26% [ 1,-15 ] Excited State 47: Singlet-B2 59.41158 1000/cm 168.32 nm f=0.1541 56 -> 67 -0.14882 58 -> 62 -0.14202 58 -> 76 0.23175 11% [ 4,-15 ] 58 -> 79 -0.16972 59 -> 66 -0.20662 59 -> 70 0.39629 31% [ 3,-9 ] 60 -> 64 -0.15699

60 -> 68 -0.25149 13% [ 2,-7 ] Excited State 48: Singlet-A 59.64306 1000/cm 167.66 nm f=0.0000 51 -> 79 0.10068 53 -> 70 0.18151 55 -> 62 0.62419 78% [ 7,-1 ] Excited State 49: Singlet-B2 60.14957 1000/cm 166.25 nm f=0.1012 56 -> 65 0.41472 34% [ 6,-4 ] 56 -> 67 0.20507 56 -> 69 -0.15249 57 -> 62 -0.13271 57 -> 71 0.13480 57 -> 74 -0.15589 57 -> 79 0.13749 59 -> 70 0.10449 60 -> 64 0.20619 61 -> 69 -0.11290 61 -> 82 0.16693 Excited State 50: Singlet-A 60.43751 1000/cm 165.46 nm f=0.0000 57 -> 64 -0.59937 72% [ 5,-3 ] 57 -> 72 -0.29978 18% [ 5,-11 ] 57 -> 81 0.12931 Excited State 51: Singlet-B2 60.53833 1000/cm 165.18 nm f=0.0153 57 -> 62 -0.10216 57 -> 71 -0.46423 43% [ 5,-10 ] 57 -> 74 0.38225 29% [ 5,-13 ] 57 -> 76 -0.17621 57 -> 79 0.17401 61 -> 82 0.11303 Excited State 52: Singlet-B1 60.59963 1000/cm 165.02 nm f=0.1137 56 -> 62 -0.19798 56 -> 71 0.11154 56 -> 76 0.10788 56 -> 79 -0.11701 60 -> 66 0.52682 56% [ 2,-5 ] 60 -> 70 -0.19959 61 -> 71 -0.14253 61 -> 76 -0.16255 61 -> 79 0.13895 Excited State 53: Singlet-B3 60.67545 1000/cm 164.81 nm f=0.0306 52 -> 70 0.18571 54 -> 62 -0.59792 72% [ 8,-1 ] 58 -> 70 0.12129 59 -> 76 0.10083 Excited State 54: Singlet-B1 61.74413 1000/cm 161.96 nm f=0.0761 56 -> 62 -0.16422 56 -> 71 -0.10777 56 -> 79 -0.15653 60 -> 66 -0.28234 16% [ 2,-5 ] 60 -> 70 -0.49616 49% [ 2,-9 ] 60 -> 73 0.10702 61 -> 71 0.13043 61 -> 74 0.11313 61 -> 79 0.19459 Excited State 55: Singlet-B2 61.86269 1000/cm 161.65 nm f=0.0000 56 -> 65 -0.22235 10% [ 6,-4 ] 56 -> 69 0.25032 13% [ 6,-8 ] 60 -> 64 0.12941 60 -> 72 -0.11137 60 -> 77 -0.23297 11% [ 2,-16 ] 60 -> 83 -0.10259 61 -> 82 0.42768 37% [ 1,-21 ] 61 -> 86 0.15534 Excited State 56: Singlet-A 62.06998 1000/cm 161.11 nm f=0.0000 51 -> 62 0.19375 56 -> 66 -0.26894 14% [ 6,-5 ] 56 -> 70 0.21351 60 -> 71 -0.38061 29% [ 2,-10 ] 60 -> 76 -0.15973 60 -> 79 0.20395 61 -> 73 0.14595 61 -> 80 0.13186 Excited State 57: Singlet-B3 62.39421 1000/cm 160.27 nm f=0.0001 56 -> 64 -0.17280 58 -> 66 0.12019 58 -> 73 -0.17617 60 -> 65 -0.12757 60 -> 67 -0.23779 11% [ 2,-6 ] 60 -> 69 -0.43924 39% [ 2,-8 ] 61 -> 64 0.17372 61 -> 72 -0.21962 10% [ 1,-11 ] Excited State 58: Singlet-B3 62.42083 1000/cm 160.20 nm f=0.0126 58 -> 66 0.20139 58 -> 70 0.12214 58 -> 73 -0.34233 23% [ 4,-12 ] 59 -> 71 0.19545 59 -> 74 -0.15454 59 -> 76 -0.13575 59 -> 79 -0.15242 60 -> 67 0.21990 10% [ 2,-6 ] 60 -> 75 -0.12909 61 -> 72 0.12260 61 -> 81 0.27064 15% [ 1,-20 ] Excited State 59: Singlet-B2 62.50713 1000/cm 159.98 nm f=0.0549 58 -> 71 -0.21308 58 -> 74 0.21096 58 -> 76 0.14476 58 -> 79 0.19431

18

59 -> 66 -0.25101 13% [ 3,-5 ] 59 -> 70 -0.18396 59 -> 73 0.39659 31% [ 3,-12 ] 59 -> 80 0.12206 60 -> 68 0.18433 Excited State 60: Singlet-B1 62.52487 1000/cm 159.94 nm f=0.0009 50 -> 70 0.11516 51 -> 70 0.15819 53 -> 62 -0.51815 54% [ 9,-1 ] 53 -> 79 0.12208 55 -> 66 0.12467 55 -> 70 -0.28526 16% [ 7,-9 ] 56 -> 62 -0.11776 Excited State 61: Singlet-B3 62.82653 1000/cm 159.17 nm f=0.0511 56 -> 72 0.11018 58 -> 70 -0.12093 58 -> 73 0.11713 58 -> 80 0.10118 59 -> 74 0.18297 60 -> 67 -0.14080 60 -> 75 -0.16821 60 -> 78 0.15235 61 -> 81 0.51468 53% [ 1,-20 ] 61 -> 83 -0.12391 Orbital symmetries: Occupied (B1) (A) (B1) (A) (A) (B1) (B3) (B2) (B2) (A) (B1) (B3) (A) (B1) (B2) (B3) (A) (B1) (A) (B1) (A) (B1) (B2) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (B3) (A) (A) (B1) (A) (B1) (B2) (B3) (A) (B1) (B2) (B2) (B3) (B1) (B2) (B3) (A) (B2) (B3) (B3) (B1) (B2) (A) (B3) (B2) (B1) (B1) (A) (B3) (B2) Virtual (B3) (A) (B1) (A) (B2) (A) (B1) (A) (B2) (B3) (B1) (B2) (B3) (A) (B3) (B1) (A) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) (B3) (A) (B2) (B1) (A) (B2) (B3) (B2) (B1) (B1) (A) (B2) (B3) (B2) (B3) (A) (B1) (B2) (B1) (B3) (B2) (A) (B3) (B3) (A) (B3) (B2) (B1) (A) (B1) (A) (B2) (B3) (B1) (B3) (B2) (B2) (B1) (B1) (B3) (A) (B2) (A) (B2) (A) (B3) (B1) (B2) (A) (B1) (A) (B3) (A) (B3) (B2) (B3) (B1) (B2) (B3) (A) (B1) (B3) (B1) (B2) (B2) (A) (B1) (A) (B2) (B3) (A) (B1) (B3) (A) (B1) (B2) (B2) (B1) (A) (B3) (A) (B1) (B2) (B3) (B1) (B3) (B2) (A) (B2) (B3) (A) (B1) (B3) (B2) (B3) (A) (B1) (B1) (B2) (B3) (A) (B2) (B2) (B3) (A) (B1) (B1) (A) (B1) (A) (B3) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B2) (B3) (B2) (B1) (A) (B3) (B3) (B2) (B3) (B1) (A) (B2) (B2) (B1) (A) (B1) (A) (B3) (B2) (A) (B3) (B2) (B1) (B3) (B2) (B1) (B3) (B3) (B2) (A) (B2) (B1) (B3) (A) (A) (B2) (B1) (B3) (B2) (B1) (A) (A) (B3) (B1) (B2) (B3) (B1) (B2) (A) (B1) (A) (B1) (A) (B1) (B1) (A) (B2) (B3) (B2) (B3) (B3) (B1) (A) (B1) (A) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B3) (B1) (A) (B2) (B3) (A) (B1) (B3) (B2) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B1) (B1) (A) (B2) (A) (B3) (B1) (A) (B2) (B3) (B3) (A) (B2) (B1) (B3) (B2) (A) (B2) (B1) (B1) (B3) (A) (B2) (B2) (B3) (B2) (B3) (A) (B1) (B1) (B3) (B2) (B2) (B1) (A) (A) (B3) (B2) (B3) (B2) (B1) (A) (B1) (B1) (A) (B3) (B2) (B3) (B3) (B1) (A) (B2) (B1) (A) (B3) (B1) (B2) (B2) (B3) (A) (A) (A) (B1) (A) (B1) (B2) (A) (B3) (B1) (B3) (B2) (B2) (A) (B3) (B2) (B1) (B3) (A) (B3) (B2) (B1) (A) (B3) (B1) (A) (B2) (B1) (B1) (A) (B1) (B3) (B1) (A) (B3) (B2) (B2) (B2) (A) (B3) (B1) (A) (B3) (B2) (B3) (B1) (A) (B1) (B1) (A) (B2) (B3) (B2) (A) (B1) (A) (B1) (A) (B1) (B3) (B2) (B3) (A) (B1) (A) (B1) Alpha occ. eigenvalues -- -10.28241 -10.28241 -10.28183 -10.28182 -10.27272 Alpha occ. eigenvalues -- -10.27272 -10.27259 -10.27259 -10.27247 -10.27244 Alpha occ. eigenvalues -- -10.27189 -10.27188 -10.27152 -10.27152 -10.27136 Alpha occ. eigenvalues -- -10.27136 -10.27131 -10.27131 -0.96272 -0.94879 Alpha occ. eigenvalues -- -0.93199 -0.87603 -0.83795 -0.83709 -0.83206 Alpha occ. eigenvalues -- -0.82715 -0.79427 -0.71481 -0.70498 -0.68519 Alpha occ. eigenvalues -- -0.67496 -0.66602 -0.64996 -0.61148 -0.59459 Alpha occ. eigenvalues -- -0.55896 -0.54818 -0.54419 -0.52218 -0.51892 Alpha occ. eigenvalues -- -0.51164 -0.50465 -0.49683 -0.49207 -0.49041 Alpha occ. eigenvalues -- -0.48588 -0.45657 -0.44841 -0.44008 -0.42924 Alpha occ. eigenvalues -- -0.42034 -0.41610 -0.41026 -0.40175 -0.39782 Alpha occ. eigenvalues -- -0.34655 -0.31398 -0.31263 -0.31262 -0.31099 Alpha occ. eigenvalues -- -0.27047 Alpha virt. eigenvalues -- -0.00770 0.01356 0.01852 0.02426 0.02479 Alpha virt. eigenvalues -- 0.02800 0.02858 0.03039 0.03121 0.03126 Alpha virt. eigenvalues -- 0.04394 0.04415 0.04830 0.05704 0.06290 Alpha virt. eigenvalues -- 0.06545 0.06861 0.06881 0.07047 0.07814 Alpha virt. eigenvalues -- 0.09485 0.09879 0.09899 0.10652 0.10922 Alpha virt. eigenvalues -- 0.12635 0.12849 0.12956 0.13005 0.13442 Alpha virt. eigenvalues -- 0.14008 0.14217 0.14379 0.14624 0.15043 Alpha virt. eigenvalues -- 0.15215 0.15400 0.15407 0.15842 0.16017 Alpha virt. eigenvalues -- 0.16172 0.16228 0.16481 0.16784 0.16991 Alpha virt. eigenvalues -- 0.17232 0.17683 0.18130 0.18336 0.18810 Alpha virt. eigenvalues -- 0.18854 0.19333 0.19740 0.19987 0.21044 Alpha virt. eigenvalues -- 0.21140 0.21336 0.21448 0.21774 0.22034 Alpha virt. eigenvalues -- 0.22171 0.22311 0.23653 0.24291 0.24463 Alpha virt. eigenvalues -- 0.24878 0.24890 0.25304 0.25598 0.26107 Alpha virt. eigenvalues -- 0.26781 0.26853 0.27117 0.27468 0.27522 Alpha virt. eigenvalues -- 0.28217 0.28378 0.29055 0.29163 0.29624 Alpha virt. eigenvalues -- 0.30554 0.31410 0.31672 0.32412 0.33045 Alpha virt. eigenvalues -- 0.33216 0.33957 0.34010 0.34421 0.35159 Alpha virt. eigenvalues -- 0.35251 0.35263 0.35913 0.36141 0.36436 Alpha virt. eigenvalues -- 0.37325 0.37467 0.37570 0.38161 0.38345 Alpha virt. eigenvalues -- 0.39080 0.40038 0.40597 0.40613 0.42033 Alpha virt. eigenvalues -- 0.42179 0.42754 0.44106 0.44722 0.44885 Alpha virt. eigenvalues -- 0.45024 0.45055 0.48821 0.49381 0.49672 Alpha virt. eigenvalues -- 0.50956 0.53579 0.60370 0.63208 0.66702

Alpha virt. eigenvalues -- 0.67927 0.68176 0.68922 0.70065 0.73975 Alpha virt. eigenvalues -- 0.74006 0.74614 0.75653 0.76382 0.76912 Alpha virt. eigenvalues -- 0.77382 0.78109 0.78302 0.78891 0.79053 Alpha virt. eigenvalues -- 0.79111 0.79505 0.80548 0.80608 0.80849 Alpha virt. eigenvalues -- 0.81287 0.81523 0.82322 0.82631 0.83670 Alpha virt. eigenvalues -- 0.83934 0.85244 0.86012 0.86664 0.87658 Alpha virt. eigenvalues -- 0.88625 0.91438 0.91458 0.92041 0.92058 Alpha virt. eigenvalues -- 0.93842 0.94526 0.95195 0.96170 1.00901 Alpha virt. eigenvalues -- 1.01234 1.01624 1.04018 1.04411 1.04853 Alpha virt. eigenvalues -- 1.05392 1.05449 1.06437 1.06724 1.07245 Alpha virt. eigenvalues -- 1.08062 1.09092 1.10115 1.10382 1.10978 Alpha virt. eigenvalues -- 1.13593 1.13765 1.14418 1.17596 1.18384 Alpha virt. eigenvalues -- 1.18467 1.19588 1.21721 1.22200 1.22770 Alpha virt. eigenvalues -- 1.23235 1.23297 1.23567 1.24471 1.26016 Alpha virt. eigenvalues -- 1.26457 1.26875 1.27617 1.32240 1.32262 Alpha virt. eigenvalues -- 1.35168 1.37106 1.37252 1.38380 1.39153 Alpha virt. eigenvalues -- 1.40435 1.40754 1.43626 1.44184 1.45627 Alpha virt. eigenvalues -- 1.45759 1.46715 1.47092 1.47264 1.47587 Alpha virt. eigenvalues -- 1.48561 1.48596 1.50185 1.50570 1.51511 Alpha virt. eigenvalues -- 1.51585 1.53210 1.54681 1.55415 1.57791 Alpha virt. eigenvalues -- 1.67171 1.75368 1.79388 1.86569 1.86905 Alpha virt. eigenvalues -- 1.87640 1.88471 1.89419 1.90859 1.90960 Alpha virt. eigenvalues -- 1.91979 1.95255 1.95645 1.97503 1.98186 Alpha virt. eigenvalues -- 1.99371 1.99734 2.03042 2.03205 2.03598 Alpha virt. eigenvalues -- 2.04603 2.05103 2.05313 2.05899 2.07149 Alpha virt. eigenvalues -- 2.07594 2.07770 2.08149 2.09056 2.09715 Alpha virt. eigenvalues -- 2.10449 2.12120 2.12684 2.14715 2.15097 Alpha virt. eigenvalues -- 2.16013 2.17624 2.25785 2.29842 2.31468 Alpha virt. eigenvalues -- 2.32738 2.33470 2.34222 2.37228 2.38002 Alpha virt. eigenvalues -- 2.38164 2.40168 2.41246 2.41991 2.43068 Alpha virt. eigenvalues -- 2.45987 2.46033 2.46832 2.47137 2.47558 Alpha virt. eigenvalues -- 2.48277 2.48371 2.49149 2.51345 2.52513 Alpha virt. eigenvalues -- 2.54311 2.54900 2.55886 2.57350 2.57431 Alpha virt. eigenvalues -- 2.58797 2.60443 2.60628 2.61021 2.62569 Alpha virt. eigenvalues -- 2.62687 2.63667 2.63871 2.65498 2.66722 Alpha virt. eigenvalues -- 2.67371 2.67449 2.71586 2.71769 2.72364 Alpha virt. eigenvalues -- 2.72641 2.72748 2.73815 2.76348 2.77896 Alpha virt. eigenvalues -- 2.78901 2.82301 2.82826 2.86296 2.88036 Alpha virt. eigenvalues -- 2.90716 2.90841 2.92202 2.96917 3.01271 Alpha virt. eigenvalues -- 3.02836 3.07185 3.12925 3.14016 3.15725 Alpha virt. eigenvalues -- 3.16037 3.25393 3.26712 3.28693 3.35298 Alpha virt. eigenvalues -- 3.37127 3.37141 3.37947 3.37947 3.38313 Alpha virt. eigenvalues -- 3.44014 3.47242 3.48520 3.53550 3.54506 Alpha virt. eigenvalues -- 3.62138 3.62472 3.62618 3.87309 3.97451 Alpha virt. eigenvalues -- 3.99040 4.37328 4.37627 4.38345 4.40095 Alpha virt. eigenvalues -- 4.42318 4.42940 4.45807 4.47960 4.48821 Alpha virt. eigenvalues -- 4.51417 4.57366 4.57487 4.59062 4.60083 Alpha virt. eigenvalues -- 4.63776 4.82783 4.92541 4.99528 Normal termination of Gaussian 09

19

****************************************** Gaussian 09: AM64L-G09RevA.02 11-Jun-2009 18-Apr-2013 ****************************************** ------------------------------------------------- #t TD(nstates=60,conver=3) cam-b3lyp/6-31++G(d,p) ------------------------------------------------- ------------------------------------------------------- Terphenyl, planar D2h symmetry [B3LYP/6-31+G(d,p) geom] -------------------------------------------------------

--------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.443413 2 6 0 0.000000 0.000000 -1.443413 3 6 0 0.000000 1.192256 0.695649 4 6 0 0.000000 -1.192256 0.695649 5 6 0 0.000000 1.192256 -0.695649 6 6 0 0.000000 -1.192256 -0.695649 7 6 0 0.000000 0.000000 2.935688 8 6 0 0.000000 0.000000 -2.935688 9 6 0 0.000000 -1.200814 3.673334 10 6 0 0.000000 -1.200814 -3.673334 11 6 0 0.000000 1.200814 3.673334 12 6 0 0.000000 1.200814 -3.673334 13 6 0 0.000000 -1.202561 5.068074 14 6 0 0.000000 -1.202561 -5.068074 15 6 0 0.000000 1.202561 5.068074 16 6 0 0.000000 1.202561 -5.068074 17 6 0 0.000000 0.000000 5.778086 18 6 0 0.000000 0.000000 -5.778086 19 1 0 0.000000 2.153762 1.195616 20 1 0 0.000000 -2.153762 1.195616 21 1 0 0.000000 2.153762 -1.195616 22 1 0 0.000000 -2.153762 -1.195616 23 1 0 0.000000 -2.156748 3.162886 24 1 0 0.000000 -2.156748 -3.162886 25 1 0 0.000000 2.156748 3.162886 26 1 0 0.000000 2.156748 -3.162886 27 1 0 0.000000 -2.149796 5.599960 28 1 0 0.000000 -2.149796 -5.599960 29 1 0 0.000000 2.149796 5.599960 30 1 0 0.000000 2.149796 -5.599960 31 1 0 0.000000 0.000000 6.863991 32 1 0 0.000000 0.000000 -6.863991 --------------------------------------------------------------------- SCF Done: E(RCAM-B3LYP) = -693.987206269 a.u. after 9 cycles *********************************************************************** Excited states from <AA,BB:AA,BB> singles matrix: *********************************************************************** Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -3.1713 10.0569 1.0362 2 0.0000 0.0941 0.0000 0.0089 0.0010 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.3119 0.0000 0.0973 0.0122 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 -0.1134 0.0000 0.0129 0.0017 8 0.2262 0.0000 0.0000 0.0512 0.0073 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.4918 0.2418 0.0373 14 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 -2.9148 8.4961 1.3186 16 0.0000 1.8100 0.0000 3.2762 0.5175 17 0.0000 0.0000 0.0000 0.0000 0.0000 18 -0.3286 0.0000 0.0000 0.1080 0.0173 19 0.0000 0.0000 0.0000 0.0000 0.0000 20 0.0000 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 22 0.0000 0.0000 0.0000 0.0000 0.0000 23 0.0000 0.0000 0.0000 0.0000 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 25 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.0000 -0.3136 0.0983 0.0167 27 -0.0034 0.0000 0.0000 0.0000 0.0000 28 0.0000 0.0000 0.0000 0.0000 0.0000 29 0.7126 0.0000 0.0000 0.5078 0.0876 30 0.0000 0.0000 0.0000 0.0000 0.0000 31 0.0000 0.0000 0.5955 0.3546 0.0615 32 0.0000 0.0425 0.0000 0.0018 0.0003 33 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.1905 0.0000 0.0000 0.0363 0.0064 35 0.0000 0.0000 0.0000 0.0000 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000

37 0.0000 0.0000 0.1559 0.0243 0.0043 38 0.2217 0.0000 0.0000 0.0492 0.0088 39 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0000 0.0000 0.0000 0.0000 0.0000 41 0.0000 0.0000 0.0000 0.0000 0.0000 42 0.1123 0.0000 0.0000 0.0126 0.0023 43 0.0000 0.0000 0.0000 0.0000 0.0000 44 0.0000 0.0000 0.0000 0.0000 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 46 0.0000 0.0000 0.0000 0.0000 0.0000 47 0.0000 -1.7708 0.0000 3.1358 0.5746 48 0.0000 0.0000 0.0000 0.0000 0.0000 49 0.0000 0.0000 -1.0777 1.1613 0.2135 50 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.0000 0.0000 0.0000 0.0000 0.0000 52 0.0000 0.0000 0.3643 0.1327 0.0248 53 -0.0066 0.0000 0.0000 0.0000 0.0000 54 -0.0002 0.0000 0.0000 0.0000 0.0000 55 -0.2285 0.0000 0.0000 0.0522 0.0099 56 0.0000 0.0000 0.2452 0.0601 0.0114 57 0.0000 0.0000 0.0000 0.0000 0.0000 58 -0.0634 0.0000 0.0000 0.0040 0.0008 59 0.0000 0.0000 0.0000 0.0000 0.0000 60 0.0000 0.5733 0.0000 0.3287 0.0639 Excitation energies and oscillator strengths: ================================================================ The notation [ i,-j ] indicates promotion of an electron from the i'th highest occupied to the j'th lowest unoccupied MO /js-l ================================================================ Excited State 1: Singlet-B1U 33.92043 1000/cm 294.81 nm f=1.0362 59 -> 68 -0.11650 61 -> 62 0.68774 95% [ 1,-1 ] Excited State 2: Singlet-B2U 37.40314 1000/cm 267.36 nm f=0.0010 57 -> 62 0.15636 59 -> 69 -0.12673 60 -> 62 0.34338 24% [ 2,-1 ] 61 -> 64 0.54592 60% [ 1,-3 ] 61 -> 73 0.11321 Excited State 3: Singlet-B3G 40.37206 1000/cm 247.70 nm f=0.0000 57 -> 68 -0.15163 58 -> 62 0.41606 35% [ 4,-1 ] 59 -> 64 -0.22695 10% [ 3,-3 ] 59 -> 73 0.14086 60 -> 68 0.19528 61 -> 69 0.41979 35% [ 1,-8 ] Excited State 4: Singlet-B2U 41.36735 1000/cm 241.74 nm f=0.0122 56 -> 64 0.11816 57 -> 62 0.49327 49% [ 5,-1 ] 58 -> 68 -0.22170 10% [ 4,-7 ] 59 -> 69 0.22124 10% [ 3,-8 ] 61 -> 64 -0.10211 61 -> 73 0.33749 23% [ 1,-12 ] Excited State 5: Singlet-AG 43.72975 1000/cm 228.68 nm f=0.0000 58 -> 64 0.15742 59 -> 62 0.46533 43% [ 3,-1 ] 60 -> 69 0.14018 61 -> 68 -0.46429 43% [ 1,-7 ] Excited State 6: Singlet-B2G 44.51694 1000/cm 224.63 nm f=0.0000 59 -> 65 -0.12438 61 -> 63 0.64669 84% [ 1,-2 ] 61 -> 67 0.20253 Excited State 7: Singlet-B2U 44.64034 1000/cm 224.01 nm f=0.0017 58 -> 68 0.14373 60 -> 62 0.55430 61% [ 2,-1 ] 61 -> 64 -0.38923 30% [ 1,-3 ] Excited State 8: Singlet-B3U 47.06484 1000/cm 212.47 nm f=0.0073 59 -> 63 -0.23397 11% [ 3,-2 ] 61 -> 65 0.62936 79% [ 1,-4 ] 61 -> 71 0.13664 Excited State 9: Singlet-AU 47.56087 1000/cm 210.25 nm f=0.0000 59 -> 70 -0.10069 61 -> 66 0.67210 90% [ 1,-5 ] 61 -> 72 0.14020 Excited State 10: Singlet-AG 48.08514 1000/cm 207.96 nm f=0.0000 56 -> 68 0.11668 59 -> 62 0.48343 47% [ 3,-1 ] 61 -> 68 0.48471 47% [ 1,-7 ] Excited State 11: Singlet-B3G 48.15692 1000/cm 207.65 nm f=0.0000 58 -> 62 0.47815 46% [ 4,-1 ] 59 -> 64 0.14915 60 -> 68 0.12636 61 -> 69 -0.46923 44% [ 1,-8 ] Excited State 12: Singlet-B2G 49.6071 1000/cm 201.58 nm f=0.0000 59 -> 65 0.23925 11% [ 3,-4 ] 61 -> 63 -0.16277 61 -> 67 0.61322 75% [ 1,-6 ] Excited State 13: Singlet-B1U 50.71773 1000/cm 197.17 nm f=0.0373 56 -> 62 -0.25445 13% [ 6,-1 ] 57 -> 64 0.40714 33% [ 5,-3 ] 58 -> 69 -0.33042 22% [ 4,-8 ] 59 -> 68 -0.24326 12% [ 3,-7 ] 60 -> 64 -0.11543 60 -> 73 0.19485 61 -> 77 -0.15748

61 -> 79 0.13016 Excited State 14: Singlet-B1G 50.77741 1000/cm 196.94 nm f=0.0000 59 -> 66 -0.20391 60 -> 63 -0.15975 61 -> 70 0.61749 76% [ 1,-9 ] 61 -> 75 -0.14651 Excited State 15: Singlet-B1U 51.0952 1000/cm 195.71 nm f=1.3186 57 -> 64 0.22336 10% [ 5,-3 ] 57 -> 73 0.18186 58 -> 69 0.20866 60 -> 64 0.58192 68% [ 2,-3 ] 61 -> 77 -0.10823 Excited State 16: Singlet-B2U 52.00015 1000/cm 192.31 nm f=0.5175 57 -> 62 0.42773 37% [ 5,-1 ] 59 -> 69 -0.12458 60 -> 62 -0.10447 61 -> 73 -0.52775 56% [ 1,-12 ] Excited State 17: Singlet-B1G 52.65588 1000/cm 189.91 nm f=0.0000 57 -> 63 0.11376 57 -> 67 -0.13221 58 -> 65 -0.39265 31% [ 4,-4 ] 60 -> 63 -0.48731 47% [ 2,-2 ] 61 -> 70 -0.19316 Excited State 18: Singlet-B3U 52.79299 1000/cm 189.42 nm f=0.0173 59 -> 67 -0.25067 13% [ 3,-6 ] 60 -> 66 -0.12188 61 -> 65 -0.13154 61 -> 71 0.59456 71% [ 1,-10 ] 61 -> 78 0.13058 Excited State 19: Singlet-AU 52.79622 1000/cm 189.41 nm f=0.0000 57 -> 65 -0.25237 13% [ 5,-4 ] 58 -> 63 0.48376 47% [ 4,-2 ] 58 -> 67 -0.10161 60 -> 65 0.38455 30% [ 2,-4 ] Excited State 20: Singlet-AG 53.55841 1000/cm 186.71 nm f=0.0000 57 -> 69 -0.24488 12% [ 5,-8 ] 58 -> 64 0.51380 53% [ 4,-3 ] 58 -> 73 -0.12483 59 -> 62 -0.15500 60 -> 69 0.29667 18% [ 2,-8 ] 61 -> 68 0.15622 Excited State 21: Singlet-B1G 53.87539 1000/cm 185.61 nm f=0.0000 57 -> 63 0.48884 48% [ 5,-2 ] 57 -> 67 0.18841 58 -> 65 -0.21915 10% [ 4,-4 ] 60 -> 63 0.19446 60 -> 67 0.29008 17% [ 2,-6 ] 60 -> 74 0.10768 Excited State 22: Singlet-B2G 53.93588 1000/cm 185.41 nm f=0.0000 59 -> 81 -0.11574 61 -> 74 0.20079 61 -> 76 0.63851 82% [ 1,-15 ] Excited State 23: Singlet-B3G 54.29641 1000/cm 184.17 nm f=0.0000 56 -> 69 0.13935 59 -> 64 0.60944 74% [ 3,-3 ] 59 -> 73 0.14271 61 -> 69 0.26288 14% [ 1,-8 ] Excited State 24: Singlet-AU 54.39158 1000/cm 183.85 nm f=0.0000 59 -> 70 0.20926 61 -> 66 -0.10670 61 -> 72 0.64524 83% [ 1,-11 ] Excited State 25: Singlet-AU 55.00376 1000/cm 181.81 nm f=0.0000 53 -> 68 0.16999 55 -> 62 -0.66058 87% [ 7,-1 ] Excited State 26: Singlet-B1U 55.92162 1000/cm 178.82 nm f=0.0167 56 -> 62 0.36698 27% [ 6,-1 ] 61 -> 77 -0.57681 67% [ 1,-16 ] Excited State 27: Singlet-B3U 55.94904 1000/cm 178.73 nm f=0.0000 57 -> 66 0.15173 57 -> 72 0.16220 58 -> 70 0.22334 10% [ 4,-9 ] 59 -> 63 0.12921 60 -> 66 0.54838 60% [ 2,-5 ] 61 -> 71 0.18369 Excited State 28: Singlet-B2G 56.4733 1000/cm 177.08 nm f=0.0000 57 -> 70 0.22977 11% [ 5,-9 ] 58 -> 66 -0.48443 47% [ 4,-5 ] 58 -> 72 0.11748 60 -> 70 -0.36554 27% [ 2,-9 ] 61 -> 74 -0.11097 61 -> 76 0.10928 Excited State 29: Singlet-B3U 56.76769 1000/cm 176.16 nm f=0.0876 57 -> 66 -0.41950 35% [ 5,-5 ] 58 -> 70 0.33790 23% [ 4,-9 ] 59 -> 63 -0.31069 19% [ 3,-2 ] 60 -> 72 -0.18037 61 -> 65 -0.11733 Excited State 30: Singlet-B3G 56.87173 1000/cm 175.83 nm f=0.0000 57 -> 68 0.25103 13% [ 5,-7 ] 58 -> 62 -0.18967 58 -> 79 0.10128 59 -> 73 0.10961

20

60 -> 68 0.58968 70% [ 2,-7 ] Excited State 31: Singlet-B1U 57.08789 1000/cm 175.17 nm f=0.0615 56 -> 62 0.40191 32% [ 6,-1 ] 57 -> 64 0.20789 59 -> 80 -0.11819 61 -> 77 0.22543 10% [ 1,-16 ] 61 -> 79 0.44633 40% [ 1,-18 ] Excited State 32: Singlet-B2U 57.11129 1000/cm 175.10 nm f=0.0003 56 -> 64 -0.22524 10% [ 6,-3 ] 56 -> 73 0.13440 57 -> 62 0.16002 58 -> 68 0.31520 20% [ 4,-7 ] 59 -> 69 -0.37053 27% [ 3,-8 ] 60 -> 62 -0.18510 60 -> 77 -0.11741 61 -> 64 -0.13921 61 -> 73 0.26772 14% [ 1,-12 ] Excited State 33: Singlet-B2G 57.34841 1000/cm 174.37 nm f=0.0000 58 -> 66 -0.11207 59 -> 71 0.25364 13% [ 3,-10 ] 61 -> 67 -0.11143 61 -> 74 0.56012 63% [ 1,-13 ] 61 -> 76 -0.18220 61 -> 83 -0.13536 Excited State 34: Singlet-B3U 57.85331 1000/cm 172.85 nm f=0.0064 57 -> 66 0.22182 10% [ 5,-5 ] 58 -> 70 -0.13889 59 -> 63 -0.20959 59 -> 74 -0.10222 59 -> 76 -0.21105 61 -> 65 -0.11515 61 -> 71 -0.11759 61 -> 78 0.31617 20% [ 1,-17 ] 61 -> 81 0.40854 33% [ 1,-20 ] Excited State 35: Singlet-B1G 57.98075 1000/cm 172.47 nm f=0.0000 59 -> 72 0.21376 61 -> 70 0.13301 61 -> 75 0.61601 76% [ 1,-14 ] Excited State 36: Singlet-B3G 58.28966 1000/cm 171.56 nm f=0.0000 56 -> 69 0.15684 57 -> 68 0.52045 54% [ 5,-7 ] 58 -> 62 0.21430 58 -> 77 0.13233 58 -> 79 -0.13578 59 -> 73 -0.29010 17% [ 3,-12 ] 61 -> 69 0.11989 Excited State 37: Singlet-B1U 58.37435 1000/cm 171.31 nm f=0.0043 57 -> 64 0.44906 40% [ 5,-3 ] 57 -> 73 0.11865 59 -> 68 0.24474 12% [ 3,-7 ] 60 -> 64 -0.20358 60 -> 73 -0.25800 13% [ 2,-12 ] 61 -> 79 -0.29136 17% [ 1,-18 ] Excited State 38: Singlet-B3U 58.71391 1000/cm 170.32 nm f=0.0088 56 -> 65 0.11782 57 -> 66 -0.25108 13% [ 5,-5 ] 59 -> 63 0.48083 46% [ 3,-2 ] 60 -> 66 -0.10175 61 -> 65 0.14743 61 -> 78 0.20168 61 -> 81 0.26160 14% [ 1,-20 ] Excited State 39: Singlet-AU 58.8115 1000/cm 170.03 nm f=0.0000 57 -> 71 -0.18674 58 -> 63 0.22266 10% [ 4,-2 ] 58 -> 67 0.52383 55% [ 4,-6 ] 60 -> 65 -0.17230 60 -> 71 0.27550 15% [ 2,-10 ] Excited State 40: Singlet-B1G 58.89618 1000/cm 169.79 nm f=0.0000 57 -> 63 -0.21207 57 -> 67 -0.32083 21% [ 5,-6 ] 58 -> 65 -0.17108 58 -> 71 0.32164 21% [ 4,-10 ] 60 -> 63 0.11739 60 -> 67 0.39995 32% [ 2,-6 ] 61 -> 75 -0.13096 Excited State 41: Singlet-AG 58.91796 1000/cm 169.73 nm f=0.0000 57 -> 69 0.24564 12% [ 5,-8 ] 58 -> 64 -0.28571 16% [ 4,-3 ] 58 -> 73 -0.27131 15% [ 4,-12 ] 60 -> 69 0.51914 54% [ 2,-8 ] Excited State 42: Singlet-B3U 59.32044 1000/cm 168.58 nm f=0.0023 49 -> 62 0.10809 52 -> 68 -0.20155 54 -> 62 0.64927 84% [ 8,-1 ] Excited State 43: Singlet-AG 59.32608 1000/cm 168.56 nm f=0.0000 56 -> 68 -0.11026 57 -> 69 0.37889 29% [ 5,-8 ] 58 -> 64 0.19519 58 -> 73 0.23945 11% [ 4,-12 ] 59 -> 77 0.19491 60 -> 69 0.14175 61 -> 80 -0.39470 31% [ 1,-19 ] Excited State 44: Singlet-B1G 59.55272 1000/cm 167.92 nm f=0.0000 50 -> 68 0.16386 53 -> 62 0.57572 66% [ 9,-1 ]

55 -> 68 -0.33340 22% [ 7,-7 ] Excited State 45: Singlet-B2G 59.68016 1000/cm 167.56 nm f=0.0000 56 -> 63 0.19224 59 -> 65 0.55439 61% [ 3,-4 ] 61 -> 63 0.20379 61 -> 67 -0.17662 61 -> 74 -0.15700 Excited State 46: Singlet-AG 59.71726 1000/cm 167.46 nm f=0.0000 57 -> 69 0.31791 20% [ 5,-8 ] 58 -> 64 0.21709 58 -> 73 0.26022 14% [ 4,-12 ] 59 -> 77 -0.13119 59 -> 79 -0.13489 61 -> 80 0.47751 46% [ 1,-19 ] Excited State 47: Singlet-B2U 60.32217 1000/cm 165.78 nm f=0.5746 56 -> 64 0.14730 57 -> 79 -0.14795 58 -> 68 0.48264 47% [ 4,-7 ] 58 -> 80 0.11036 59 -> 69 0.38611 30% [ 3,-8 ] 60 -> 62 -0.11141 60 -> 79 0.15658 Excited State 48: Singlet-AU 60.34153 1000/cm 165.72 nm f=0.0000 57 -> 65 -0.42923 37% [ 5,-4 ] 57 -> 71 -0.20103 57 -> 78 -0.10190 58 -> 63 0.11461 60 -> 65 -0.39700 32% [ 2,-4 ] 60 -> 71 -0.24875 12% [ 2,-10 ] Excited State 49: Singlet-B1U 60.51171 1000/cm 165.26 nm f=0.2135 56 -> 62 -0.12517 57 -> 73 0.39061 31% [ 5,-12 ] 58 -> 69 0.37171 28% [ 4,-8 ] 59 -> 68 -0.21205 60 -> 64 -0.25847 13% [ 2,-3 ] 61 -> 79 0.22737 10% [ 1,-18 ] Excited State 50: Singlet-B1G 60.79884 1000/cm 164.48 nm f=0.0000 56 -> 70 -0.11865 59 -> 66 -0.63364 80% [ 3,-5 ] 61 -> 70 -0.17268 61 -> 75 0.11923 Excited State 51: Singlet-B3G 61.55378 1000/cm 162.46 nm f=0.0000 56 -> 69 -0.23645 11% [ 6,-8 ] 57 -> 68 0.29859 18% [ 5,-7 ] 58 -> 79 -0.18664 59 -> 73 0.45802 42% [ 3,-12 ] 60 -> 68 -0.20820 60 -> 80 -0.10848 61 -> 84 0.16304 Excited State 52: Singlet-B1U 61.55459 1000/cm 162.46 nm f=0.0248 56 -> 62 -0.14926 57 -> 73 0.20633 59 -> 68 0.51043 52% [ 3,-7 ] 60 -> 73 0.28696 16% [ 2,-12 ] 61 -> 62 0.11458 61 -> 77 -0.10736 61 -> 79 0.15568 Excited State 53: Singlet-B3U 61.5933 1000/cm 162.35 nm f=0.0000 50 -> 73 0.16888 53 -> 69 -0.19336 55 -> 64 0.50035 50% [ 7,-3 ] 55 -> 73 0.11142 59 -> 74 -0.11439 61 -> 78 0.26135 14% [ 1,-17 ] 61 -> 81 -0.20686 Excited State 54: Singlet-B3U 61.86511 1000/cm 161.64 nm f=0.0000 50 -> 73 -0.11191 53 -> 69 0.12346 55 -> 64 -0.34064 23% [ 7,-3 ] 59 -> 67 -0.11518 59 -> 74 -0.16928 59 -> 76 0.10073 61 -> 71 -0.11106 61 -> 78 0.38318 29% [ 1,-17 ] 61 -> 81 -0.30840 19% [ 1,-20 ] Excited State 55: Singlet-B3U 62.32969 1000/cm 160.44 nm f=0.0099 56 -> 65 0.14452 57 -> 72 -0.14577 58 -> 70 -0.10341 58 -> 75 -0.15188 59 -> 67 -0.50910 52% [ 3,-6 ] 60 -> 66 0.15011 60 -> 72 0.19707 61 -> 65 0.15248 61 -> 71 -0.16532 61 -> 78 -0.11865 Excited State 56: Singlet-B1U 62.35953 1000/cm 160.36 nm f=0.0114 56 -> 62 -0.25836 13% [ 6,-1 ] 57 -> 73 -0.31838 20% [ 5,-12 ] 59 -> 68 0.16555 60 -> 73 -0.40355 33% [ 2,-12 ] 61 -> 77 -0.19598 61 -> 79 0.27262 15% [ 1,-18 ] Excited State 57: Singlet-B2G 62.55149 1000/cm 159.87 nm f=0.0000 52 -> 62 -0.12652 57 -> 75 -0.12669

58 -> 66 -0.19698 58 -> 72 -0.23074 11% [ 4,-11 ] 59 -> 78 0.16999 59 -> 81 0.15142 60 -> 70 0.20544 61 -> 74 -0.13655 61 -> 83 -0.38746 30% [ 1,-22 ] 61 -> 86 -0.23587 11% [ 1,-25 ] Excited State 58: Singlet-B3U 63.08946 1000/cm 158.51 nm f=0.0008 57 -> 66 0.24498 12% [ 5,-5 ] 57 -> 72 0.24119 12% [ 5,-11 ] 58 -> 70 0.23070 11% [ 4,-9 ] 58 -> 75 0.20366 59 -> 67 -0.27786 15% [ 3,-6 ] 60 -> 66 -0.14217 60 -> 72 -0.34703 24% [ 2,-11 ] 61 -> 78 -0.14021 61 -> 81 0.10791 Excited State 59: Singlet-AU 63.28626 1000/cm 158.01 nm f=0.0000 57 -> 65 -0.12347 57 -> 71 -0.15045 57 -> 78 0.11532 57 -> 81 0.15561 58 -> 63 -0.17215 58 -> 74 -0.30271 18% [ 4,-13 ] 58 -> 76 -0.32137 21% [ 4,-15 ] 58 -> 86 -0.11774 59 -> 70 -0.12325 60 -> 71 0.18688 60 -> 78 -0.19207 60 -> 81 -0.23110 11% [ 2,-20 ] 61 -> 82 0.11057 Excited State 60: Singlet-B2U 63.98312 1000/cm 156.29 nm f=0.0639 56 -> 64 -0.55577 62% [ 6,-3 ] 56 -> 73 -0.24940 12% [ 6,-12 ] 57 -> 79 0.12536 59 -> 69 0.19580 60 -> 79 0.12539 61 -> 64 0.12099 Orbital symmetries: Occupied (B1U) (AG) (B1U) (AG) (B1U) (AG) (B2U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (B1U) (B3G) (B2U) (B1U) (AG) (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (AG) (B1U) (B1U) (AG) (B2U) (AG) (B3G) (B1U) (B2U) (B1U) (B2U) (B3G) (B2U) (B3U) (B2G) (AG) (B3G) (B3U) (B1U) (B2U) (AG) (B3G) (B2G) (B1G) (AU) (B3U) (B1G) (B2G) Virtual (B3U) (AG) (AU) (B1U) (B2U) (AG) (B2G) (B1G) (B3G) (B1U) (B2U) (AU) (AG) (B3G) (AG) (B3U) (B1U) (B3U) (B2G) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (AU) (B2G) (B3G) (B1U) (B2U) (AG) (B1U) (B1G) (B2U) (B3G) (B3G) (AG) (B2G) (B1U) (B2U) (B3U) (B1U) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (AG) (B2U) (B1U) (B3G) (AG) (B1G) (B2U) (B3U) (B2G) (AG) (B3G) (B2U) (AG) (B2G) (B1U) (B1U) (AG) (B3G) (B1U) (AU) (B3U) (B1U) (B2U) (AG) (B2G) (B1U) (B2U) (AG) (B3G) (AG) (B3G) (B1U) (B2G) (AG) (B3G) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B2U) (B3G) (B1U) (B2U) (AG) (B1U) (B1U) (B3G) (AG) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B3G) (B1U) (B2U) (AG) (B1U) (B3G) (AG) (B3G) (B2U) (B1U) (B3G) (B2U) (B1U) (AG) (B3U) (B3G) (B1U) (B2U) (B2G) (AG) (B3U) (B1G) (B3G) (AU) (B1U) (B2G) (AG) (B2U) (B1G) (B3G) (AG) (AU) (B3U) (B1U) (B3U) (B2G) (AG) (B1U) (B1G) (B2U) (B3U) (B2G) (AU) (B2G) (B3G) (B3U) (B2U) (AG) (AG) (B2G) (B1U) (B1U) (AG) (B1U) (B2U) (B3G) (B2U) (B3G) (B1U) (AG) (B3G) (B2U) (AG) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (B2U) (B2U) (B3G) (AG) (AG) (B1U) (B3G) (B1U) (AG) (AG) (B2U) (B2U) (B1U) (B1G) (B3U) (B1U) (AU) (B1G) (B2G) (B1U) (B2U) (B3G) (AG) (B3G) (B1U) (B3U) (B2G) (AG) (B3U) (AU) (B1G) (B1G) (AU) (B2G) (B3U) (B1G) (AU) (B1U) (AG) (B3G) (B2U) (B3G) (B2U) (AG) (B1U) (B3G) (AG) (B3U) (B1U) (B2G) (AG) (B2U) (B1U) (B3G) (B2U) (B1U) (AG) (AG) (B1U) (AG) (AU) (B1U) (B2U) (B3G) (B3U) (B1G) (AU) (B2G) (B3G) (B2U) (AG) (B1U) (B3U) (B2G) (AG) (B2U) (B1U) (B3G) (AG) (B2U) (B1U) (B1G) (B2G) (B2U) (B3U) (B3G) (AU) (B2G) (B3U) (B1G) (AG) (B2G) (B1U) (AG) (B3U) (B2G) (B1G) (B3G) (B2U) (AU) (B1G) (B1U) (B3G) (B3U) (AG) (B2U) (AG) (B3G) (B1U) (B2G) (B2U) (B1U) (AG) (B3U) (AU) (B2U) (B1G) (AU) (B3G) (AU) (AG) (B1U) (B1G) (B2U) (B3G) (AU) (B1U) (B2G) (B3G) (B2U) (B3U) (B2G) (AG) (AG) (B1U) (B3G) (B2U) (B3G) (AG) (B1U) (B3G) (B1U) (AG) (B1U) (B2U) (B1U) (AG) (B1U) (B3G) (AG) (B1U) (B2U) (B2U) (B3G) (B2U) (AG) (B3G) (B1U) (AG) (B3G) (B2U) (B3G) (B1U) (AG) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.28625 -10.28624 -10.28526 -10.28525 -10.27292 Alpha occ. eigenvalues -- -10.27292 -10.27291 -10.27288 -10.27281 -10.27281 Alpha occ. eigenvalues -- -10.27232 -10.27232 -10.27207 -10.27207 -10.27202 Alpha occ. eigenvalues -- -10.27202 -10.27162 -10.27162 -0.96308 -0.94927 Alpha occ. eigenvalues -- -0.93304 -0.87663 -0.84105 -0.83811 -0.83334 Alpha occ. eigenvalues -- -0.82663 -0.79597 -0.71765 -0.71063 -0.68560 Alpha occ. eigenvalues -- -0.67865 -0.65821 -0.65320 -0.61801 -0.59567 Alpha occ. eigenvalues -- -0.55735 -0.55637 -0.54761 -0.52369 -0.51841 Alpha occ. eigenvalues -- -0.50670 -0.50440 -0.49505 -0.49407 -0.49212 Alpha occ. eigenvalues -- -0.47571 -0.46809 -0.44985 -0.44497 -0.43051 Alpha occ. eigenvalues -- -0.42592 -0.41642 -0.40847 -0.40828 -0.38852 Alpha occ. eigenvalues -- -0.36175 -0.31834 -0.31340 -0.31253 -0.30970 Alpha occ. eigenvalues -- -0.26167

21

Alpha virt. eigenvalues -- -0.02204 0.01279 0.01307 0.01815 0.02286 Alpha virt. eigenvalues -- 0.02871 0.02911 0.02944 0.03210 0.04367 Alpha virt. eigenvalues -- 0.04590 0.04922 0.06011 0.06516 0.07226 Alpha virt. eigenvalues -- 0.07608 0.07620 0.08597 0.08919 0.09194 Alpha virt. eigenvalues -- 0.09638 0.10176 0.10603 0.10869 0.12069 Alpha virt. eigenvalues -- 0.12119 0.12414 0.12978 0.13739 0.13986 Alpha virt. eigenvalues -- 0.14152 0.14444 0.14502 0.14867 0.15225 Alpha virt. eigenvalues -- 0.15360 0.15361 0.15457 0.15898 0.16322 Alpha virt. eigenvalues -- 0.16717 0.16768 0.17486 0.17536 0.17866 Alpha virt. eigenvalues -- 0.18006 0.18301 0.18454 0.19036 0.19996 Alpha virt. eigenvalues -- 0.20205 0.20710 0.20898 0.21197 0.21454 Alpha virt. eigenvalues -- 0.22177 0.22531 0.22751 0.22969 0.23392 Alpha virt. eigenvalues -- 0.23423 0.23518 0.23558 0.23672 0.23998 Alpha virt. eigenvalues -- 0.24914 0.25019 0.25968 0.27048 0.27202 Alpha virt. eigenvalues -- 0.27234 0.27303 0.27412 0.27736 0.28572 Alpha virt. eigenvalues -- 0.28751 0.29141 0.29242 0.30349 0.30407 Alpha virt. eigenvalues -- 0.31761 0.31795 0.32805 0.32927 0.33160 Alpha virt. eigenvalues -- 0.33410 0.34065 0.34275 0.34847 0.34891 Alpha virt. eigenvalues -- 0.35699 0.35968 0.36980 0.37586 0.38456 Alpha virt. eigenvalues -- 0.38623 0.39791 0.40223 0.40664 0.42132 Alpha virt. eigenvalues -- 0.42490 0.42929 0.43018 0.43117 0.44186 Alpha virt. eigenvalues -- 0.44968 0.46863 0.49138 0.50299 0.50326 Alpha virt. eigenvalues -- 0.50428 0.52548 0.54073 0.55644 0.57714 Alpha virt. eigenvalues -- 0.58272 0.64336 0.67308 0.69534 0.70935 Alpha virt. eigenvalues -- 0.71588 0.72127 0.72148 0.72329 0.72747 Alpha virt. eigenvalues -- 0.74209 0.75288 0.75483 0.75925 0.77039 Alpha virt. eigenvalues -- 0.77567 0.77703 0.77743 0.78557 0.78806 Alpha virt. eigenvalues -- 0.79009 0.79271 0.79806 0.80291 0.81324 Alpha virt. eigenvalues -- 0.81467 0.82850 0.83108 0.84070 0.84891 Alpha virt. eigenvalues -- 0.86302 0.86989 0.88146 0.88766 0.89337 Alpha virt. eigenvalues -- 0.90575 0.90706 0.91402 0.94363 0.95042 Alpha virt. eigenvalues -- 0.95191 0.98673 0.99785 1.01969 1.02981 Alpha virt. eigenvalues -- 1.04357 1.05086 1.05100 1.06558 1.06741 Alpha virt. eigenvalues -- 1.07776 1.08424 1.08629 1.11637 1.13161 Alpha virt. eigenvalues -- 1.13280 1.14432 1.16424 1.17569 1.17634 Alpha virt. eigenvalues -- 1.18008 1.18689 1.18725 1.20060 1.20516 Alpha virt. eigenvalues -- 1.22459 1.22621 1.23034 1.23737 1.23951 Alpha virt. eigenvalues -- 1.24552 1.26699 1.30028 1.31615 1.31630 Alpha virt. eigenvalues -- 1.31992 1.33362 1.35363 1.36666 1.36916 Alpha virt. eigenvalues -- 1.36947 1.38644 1.39741 1.40732 1.41080 Alpha virt. eigenvalues -- 1.41934 1.43686 1.45229 1.46831 1.46987 Alpha virt. eigenvalues -- 1.47252 1.47504 1.48356 1.48421 1.49369 Alpha virt. eigenvalues -- 1.51266 1.52183 1.54142 1.54190 1.54741 Alpha virt. eigenvalues -- 1.61068 1.63755 1.64089 1.67754 1.75878 Alpha virt. eigenvalues -- 1.78177 1.82340 1.85025 1.85226 1.87998 Alpha virt. eigenvalues -- 1.88646 1.90146 1.90844 1.92864 1.94373 Alpha virt. eigenvalues -- 1.94578 1.98578 1.99071 1.99748 2.03732 Alpha virt. eigenvalues -- 2.04080 2.04110 2.04357 2.04531 2.04599 Alpha virt. eigenvalues -- 2.05328 2.06143 2.07026 2.07556 2.07749 Alpha virt. eigenvalues -- 2.08537 2.08706 2.08913 2.09386 2.09626 Alpha virt. eigenvalues -- 2.11830 2.14686 2.15442 2.19380 2.21643 Alpha virt. eigenvalues -- 2.27534 2.29355 2.30812 2.31506 2.34000 Alpha virt. eigenvalues -- 2.34154 2.38428 2.38532 2.39253 2.39538 Alpha virt. eigenvalues -- 2.40973 2.41114 2.43154 2.45769 2.46085 Alpha virt. eigenvalues -- 2.47577 2.47672 2.47902 2.48102 2.48833 Alpha virt. eigenvalues -- 2.51348 2.54678 2.54773 2.55448 2.55754 Alpha virt. eigenvalues -- 2.56662 2.56791 2.60877 2.60878 2.61000 Alpha virt. eigenvalues -- 2.62035 2.62899 2.64264 2.65369 2.65789 Alpha virt. eigenvalues -- 2.66220 2.66304 2.66445 2.67507 2.69585 Alpha virt. eigenvalues -- 2.71840 2.71991 2.72406 2.73917 2.75906 Alpha virt. eigenvalues -- 2.76793 2.76838 2.78213 2.80381 2.81797 Alpha virt. eigenvalues -- 2.83591 2.86325 2.88657 2.89378 2.92903 Alpha virt. eigenvalues -- 2.97326 3.00469 3.03596 3.04708 3.11107 Alpha virt. eigenvalues -- 3.12497 3.14478 3.16776 3.19517 3.25735 Alpha virt. eigenvalues -- 3.27188 3.31695 3.34418 3.37026 3.37130 Alpha virt. eigenvalues -- 3.39019 3.40273 3.40725 3.46196 3.49857 Alpha virt. eigenvalues -- 3.52265 3.54786 3.55019 3.62753 3.62773 Alpha virt. eigenvalues -- 3.64432 3.86226 3.97157 4.00070 4.34067 Alpha virt. eigenvalues -- 4.35587 4.37736 4.38506 4.38889 4.38915 Alpha virt. eigenvalues -- 4.41585 4.44944 4.47576 4.49792 4.58608 Alpha virt. eigenvalues -- 4.58674 4.59098 4.60658 4.64310 4.82702 Alpha virt. eigenvalues -- 4.93155 5.01470 Normal termination of Gaussian 09

22

****************************************** Gaussian 09: AM64L-G09RevA.02 11-Jun-2009 24-Aug-2013 ****************************************** ------------------------------------------------------------ #T TD(nstates=60,conver=3) cam-b3lyp/6-31++G(d,p) guess=read ------------------------------------------------------------ ----------------------------------------------------------- Terphenyl, non-planar D2h symmetry [B3LYP/6-31+G(d,p) geom] -----------------------------------------------------------

--------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418296 0.000000 0.000000 2 6 0 1.418296 0.000000 0.000000 3 6 0 -0.698560 0.000000 1.203795 4 6 0 -0.698560 0.000000 -1.203795 5 6 0 0.698560 0.000000 1.203795 6 6 0 0.698560 0.000000 -1.203795 7 6 0 -2.914017 0.000000 0.000000 8 6 0 2.914017 0.000000 0.000000 9 6 0 -3.630109 1.207036 0.000000 10 6 0 -3.630109 -1.207036 0.000000 11 6 0 3.630109 -1.207036 0.000000 12 6 0 3.630109 1.207036 0.000000 13 6 0 -5.027762 1.207677 0.000000 14 6 0 -5.027762 -1.207677 0.000000 15 6 0 5.027762 -1.207677 0.000000 16 6 0 5.027762 1.207677 0.000000 17 6 0 -5.730825 0.000000 0.000000 18 6 0 5.730825 0.000000 0.000000 19 1 0 -1.236606 0.000000 2.147978 20 1 0 -1.236606 0.000000 -2.147978 21 1 0 1.236606 0.000000 2.147978 22 1 0 1.236606 0.000000 -2.147978 23 1 0 -3.086631 2.148027 0.000000 24 1 0 -3.086631 -2.148027 0.000000 25 1 0 3.086631 -2.148027 0.000000 26 1 0 3.086631 2.148027 0.000000 27 1 0 -5.565016 2.152028 0.000000 28 1 0 -5.565016 -2.152028 0.000000 29 1 0 5.565016 -2.152028 0.000000 30 1 0 5.565016 2.152028 0.000000 31 1 0 -6.816952 0.000000 0.000000 32 1 0 6.816952 0.000000 0.000000 --------------------------------------------------------------------- SCF Done: E(RCAM-B3LYP) = -693.987754926 a.u. after 1 cycles *********************************************************************** Excited states from <AA,BB:AA,BB> singles matrix: *********************************************************************** Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0841 0.0071 0.0009 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0596 0.0000 0.0035 0.0005 4 -0.4716 0.0000 0.0000 0.2224 0.0326 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.2060 0.0000 0.0000 0.0425 0.0064 7 0.0000 0.0000 0.6102 0.3723 0.0588 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -3.9823 0.0000 0.0000 15.8586 2.5242 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.8747 0.7651 0.1226 16 0.0000 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0000 -1.3720 0.0000 1.8824 0.3064 20 0.0000 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 22 0.0000 0.0000 0.5035 0.2535 0.0430 23 0.0000 -0.3185 0.0000 0.1014 0.0172 24 0.0000 0.0000 0.0000 0.0000 0.0000 25 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.0000 0.0000 0.0000 27 -0.4836 0.0000 0.0000 0.2338 0.0404 28 0.0000 0.0000 0.0075 0.0001 0.0000 29 0.0000 0.0000 0.0000 0.0000 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 31 0.0000 0.0000 0.0000 0.0000 0.0000 32 0.0000 1.7255 0.0000 2.9774 0.5192 33 0.0000 0.0000 0.0000 0.0000 0.0000 34 0.0000 0.0000 0.0000 0.0000 0.0000 35 -0.3668 0.0000 0.0000 0.1345 0.0235 36 0.0000 0.0000 -1.1212 1.2571 0.2205 37 0.0000 0.0000 0.2630 0.0692 0.0122

38 0.0000 0.0000 0.0000 0.0000 0.0000 39 0.0000 -0.7822 0.0000 0.6119 0.1082 40 0.0000 0.0000 0.0000 0.0000 0.0000 41 0.0000 -0.3275 0.0000 0.1072 0.0192 42 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0000 0.0000 0.0000 0.0000 0.0000 44 0.0000 0.0000 0.0000 0.0000 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.9114 0.0000 0.0000 0.8306 0.1494 47 0.0000 0.0000 0.0000 0.0000 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 49 -0.5643 0.0000 0.0000 0.3185 0.0579 50 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.0000 0.0000 -0.4015 0.1612 0.0297 52 0.0000 0.0000 0.3723 0.1386 0.0257 53 0.0000 0.0000 0.0000 0.0000 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 55 -0.5220 0.0000 0.0000 0.2725 0.0508 56 0.0000 0.0000 0.0000 0.0000 0.0000 57 0.0000 -0.3997 0.0000 0.1598 0.0298 58 0.0000 0.0000 0.0000 0.0000 0.0000 59 0.0000 0.0000 0.0000 0.0000 0.0000 60 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: ================================================================ The notation [ i,-j ] indicates promotion of an electron from the i'th highest occupied to the j'th lowest unoccupied MO /js-l ================================================================ Excited State 1: Singlet-B1U 43.17645 1000/cm 231.61 nm f=0.0009 56 -> 65 -0.20744 56 -> 71 -0.21023 59 -> 65 -0.22467 10% [ 3,-4 ] 59 -> 71 -0.22678 10% [ 3,-10 ] 61 -> 62 0.48651 47% [ 1,-1 ] 61 -> 75 0.25632 13% [ 1,-14 ] Excited State 2: Singlet-B1G 43.65555 1000/cm 229.07 nm f=0.0000 56 -> 67 0.20755 57 -> 66 -0.26281 14% [ 5,-5 ] 57 -> 72 0.18762 58 -> 69 0.34710 24% [ 4,-8 ] 59 -> 67 -0.26174 14% [ 3,-6 ] 60 -> 62 0.35198 25% [ 2,-1 ] 60 -> 75 -0.18077 Excited State 3: Singlet-B2U 43.69668 1000/cm 228.85 nm f=0.0005 56 -> 66 -0.16695 56 -> 72 0.11935 57 -> 67 0.33374 22% [ 5,-6 ] 58 -> 62 0.33659 23% [ 4,-1 ] 58 -> 75 -0.17968 59 -> 66 0.20887 59 -> 72 -0.14831 60 -> 69 0.35819 26% [ 2,-8 ] Excited State 4: Singlet-B3U 48.32872 1000/cm 206.92 nm f=0.0326 56 -> 62 0.17287 56 -> 75 0.13890 57 -> 69 -0.11577 58 -> 66 -0.13851 59 -> 62 0.40093 32% [ 3,-1 ] 60 -> 67 0.17211 61 -> 65 0.34635 24% [ 1,-4 ] 61 -> 71 0.29430 17% [ 1,-10 ] Excited State 5: Singlet-AG 49.13931 1000/cm 203.50 nm f=0.0000 56 -> 69 0.19293 57 -> 62 0.35800 26% [ 5,-1 ] 57 -> 75 -0.14414 58 -> 67 -0.34097 23% [ 4,-6 ] 59 -> 69 -0.27145 15% [ 3,-8 ] 60 -> 66 0.29207 17% [ 2,-5 ] 60 -> 72 -0.17898 Excited State 6: Singlet-B3U 49.25464 1000/cm 203.03 nm f=0.0064 56 -> 62 0.35000 24% [ 6,-1 ] 57 -> 69 0.29143 17% [ 5,-8 ] 58 -> 66 0.25840 13% [ 4,-5 ] 58 -> 72 -0.16671 59 -> 75 0.18598 60 -> 67 -0.33023 22% [ 2,-6 ] 61 -> 65 0.15394 61 -> 71 0.13626 Excited State 7: Singlet-B1U 51.97918 1000/cm 192.39 nm f=0.0588 58 -> 64 -0.42313 36% [ 4,-3 ] 59 -> 65 -0.11465 60 -> 63 0.48327 47% [ 2,-2 ] 60 -> 68 -0.10255 61 -> 62 -0.14038 Excited State 8: Singlet-B2G 52.105 1000/cm 191.92 nm f=0.0000 58 -> 63 0.47782 46% [ 4,-2 ] 58 -> 68 -0.12567 60 -> 64 -0.47590 45% [ 2,-3 ] Excited State 9: Singlet-B3G 52.26712 1000/cm 191.32 nm f=0.0000 61 -> 67 0.68197 93% [ 1,-6 ] Excited State 10: Singlet-B3U 52.39939 1000/cm 190.84 nm f=2.5242 57 -> 69 0.19390 58 -> 66 -0.17196 58 -> 72 0.12978 59 -> 62 -0.46897 44% [ 3,-1 ] 60 -> 67 0.22876 10% [ 2,-6 ] 61 -> 65 0.25419 13% [ 1,-4 ]

61 -> 71 0.23776 11% [ 1,-10 ] Excited State 11: Singlet-B3G 52.43327 1000/cm 190.72 nm f=0.0000 56 -> 63 -0.14127 56 -> 68 0.13661 57 -> 64 0.40520 33% [ 5,-3 ] 59 -> 63 0.50886 52% [ 3,-2 ] Excited State 12: Singlet-B1G 52.49779 1000/cm 190.48 nm f=0.0000 57 -> 66 -0.11250 59 -> 67 -0.10440 60 -> 62 -0.18553 61 -> 63 0.53751 58% [ 1,-2 ] 61 -> 68 0.32047 21% [ 1,-7 ] 61 -> 79 -0.12283 61 -> 87 0.11511 Excited State 13: Singlet-AU 52.61878 1000/cm 190.05 nm f=0.0000 56 -> 64 -0.20367 57 -> 63 0.37397 28% [ 5,-2 ] 59 -> 64 0.29333 17% [ 3,-3 ] 61 -> 66 -0.41104 34% [ 1,-5 ] 61 -> 72 0.14985 Excited State 14: Singlet-AU 52.64943 1000/cm 189.94 nm f=0.0000 56 -> 64 -0.17657 57 -> 63 0.31125 19% [ 5,-2 ] 59 -> 64 0.23630 11% [ 3,-3 ] 61 -> 66 0.48944 48% [ 1,-5 ] 61 -> 72 -0.18516 Excited State 15: Singlet-B1U 52.77122 1000/cm 189.50 nm f=0.1226 56 -> 65 -0.19547 56 -> 71 -0.13924 58 -> 64 0.15165 59 -> 65 -0.34483 24% [ 3,-4 ] 59 -> 71 -0.16369 60 -> 63 -0.14126 61 -> 62 -0.45109 41% [ 1,-1 ] 61 -> 75 0.14517 Excited State 16: Singlet-B3G 52.79299 1000/cm 189.42 nm f=0.0000 60 -> 65 0.55808 62% [ 2,-4 ] 60 -> 71 0.38806 30% [ 2,-10 ] Excited State 17: Singlet-AU 53.00109 1000/cm 188.68 nm f=0.0000 53 -> 65 -0.10024 53 -> 71 -0.10471 58 -> 65 0.54521 59% [ 4,-4 ] 58 -> 71 0.38553 30% [ 4,-10 ] Excited State 18: Singlet-B1G 53.35274 1000/cm 187.43 nm f=0.0000 56 -> 67 -0.12306 57 -> 66 0.21540 59 -> 67 0.20112 60 -> 62 0.50988 52% [ 2,-1 ] 60 -> 75 0.22239 10% [ 2,-14 ] 61 -> 63 0.21928 10% [ 1,-2 ] 61 -> 68 0.12547 Excited State 19: Singlet-B2U 53.58503 1000/cm 186.62 nm f=0.3064 53 -> 62 0.10042 57 -> 67 0.24926 12% [ 5,-6 ] 58 -> 62 -0.53125 56% [ 4,-1 ] 58 -> 75 -0.20850 59 -> 66 0.25326 13% [ 3,-5 ] Excited State 20: Singlet-B3G 53.86329 1000/cm 185.66 nm f=0.0000 56 -> 63 0.46664 44% [ 6,-2 ] 56 -> 68 0.18420 57 -> 64 -0.21790 59 -> 63 0.22474 10% [ 3,-2 ] 59 -> 68 0.32572 21% [ 3,-7 ] Excited State 21: Singlet-B2G 54.4553 1000/cm 183.64 nm f=0.0000 61 -> 69 0.68828 95% [ 1,-8 ] Excited State 22: Singlet-B1U 55.84419 1000/cm 179.07 nm f=0.0430 56 -> 65 -0.31777 20% [ 6,-4 ] 57 -> 70 0.29669 18% [ 5,-9 ] 59 -> 65 0.42320 36% [ 3,-4 ] 60 -> 68 -0.12045 61 -> 62 -0.12366 61 -> 75 0.23576 11% [ 1,-14 ] Excited State 23: Singlet-B2U 55.9313 1000/cm 178.79 nm f=0.0172 56 -> 66 0.31561 20% [ 6,-5 ] 58 -> 62 0.13927 58 -> 75 0.21588 59 -> 66 0.50068 50% [ 3,-5 ] 59 -> 72 0.10480 60 -> 69 -0.17193 Excited State 24: Singlet-B2G 55.9442 1000/cm 178.75 nm f=0.0000 56 -> 70 -0.19603 57 -> 65 0.58442 68% [ 5,-4 ] 59 -> 70 0.27338 15% [ 3,-9 ] Excited State 25: Singlet-AG 55.96678 1000/cm 178.68 nm f=0.0000 56 -> 69 0.13807 57 -> 62 0.48795 48% [ 5,-1 ] 58 -> 67 0.32722 21% [ 4,-6 ] 59 -> 69 -0.11222 60 -> 66 -0.25421 13% [ 2,-5 ] 60 -> 72 0.19995 Excited State 26: Singlet-B1G 56.63703 1000/cm 176.56 nm f=0.0000 56 -> 67 0.33795 23% [ 6,-6 ] 58 -> 69 0.20439

23

59 -> 67 0.50350 51% [ 3,-6 ] 60 -> 75 -0.23571 11% [ 2,-14 ] Excited State 27: Singlet-B3U 56.93384 1000/cm 175.64 nm f=0.0404 56 -> 62 0.53117 56% [ 6,-1 ] 57 -> 69 0.10091 58 -> 66 -0.12171 58 -> 72 0.14706 59 -> 75 -0.11381 60 -> 67 0.23461 11% [ 2,-6 ] 61 -> 65 -0.25637 13% [ 1,-4 ] 61 -> 71 -0.14326 Excited State 28: Singlet-B1U 57.1621 1000/cm 174.94 nm f=0.0000 56 -> 65 -0.24431 12% [ 6,-4 ] 56 -> 71 -0.11818 58 -> 64 0.14544 58 -> 73 -0.24878 12% [ 4,-12 ] 58 -> 78 0.10802 59 -> 65 0.11000 60 -> 63 0.20058 60 -> 68 0.45659 42% [ 2,-7 ] 61 -> 75 -0.17338 Excited State 29: Singlet-B3G 57.27744 1000/cm 174.59 nm f=0.0000 56 -> 68 -0.10276 58 -> 70 0.41140 34% [ 4,-9 ] 60 -> 65 -0.24869 12% [ 2,-4 ] 60 -> 71 0.45809 42% [ 2,-10 ] Excited State 30: Singlet-AU 57.30889 1000/cm 174.49 nm f=0.0000 57 -> 68 0.15574 58 -> 65 0.23204 11% [ 4,-4 ] 58 -> 71 -0.42821 37% [ 4,-10 ] 60 -> 70 -0.43961 39% [ 2,-9 ] Excited State 31: Singlet-B1G 57.3831 1000/cm 174.27 nm f=0.0000 56 -> 67 0.39406 31% [ 6,-6 ] 57 -> 66 -0.29670 18% [ 5,-5 ] 58 -> 69 -0.29349 17% [ 4,-8 ] 59 -> 67 0.11373 59 -> 77 0.11550 60 -> 75 0.31538 20% [ 2,-14 ] Excited State 32: Singlet-B2U 57.40487 1000/cm 174.20 nm f=0.5192 56 -> 66 0.42151 36% [ 6,-5 ] 57 -> 67 -0.24064 12% [ 5,-6 ] 57 -> 77 0.10641 58 -> 75 -0.29702 18% [ 4,-14 ] 60 -> 69 0.31277 20% [ 2,-8 ] 61 -> 64 0.13228 Excited State 33: Singlet-B2G 57.41294 1000/cm 174.18 nm f=0.0000 57 -> 65 -0.16593 57 -> 71 -0.22380 10% [ 5,-10 ] 58 -> 63 0.23151 11% [ 4,-2 ] 58 -> 68 0.46713 44% [ 4,-7 ] 60 -> 64 0.13876 60 -> 73 -0.29802 18% [ 2,-12 ] 60 -> 78 0.11785 Excited State 34: Singlet-AU 57.49681 1000/cm 173.92 nm f=0.0000 61 -> 66 0.24617 12% [ 1,-5 ] 61 -> 72 0.63902 82% [ 1,-11 ] Excited State 35: Singlet-B3U 57.55005 1000/cm 173.76 nm f=0.0235 61 -> 65 -0.40427 33% [ 1,-4 ] 61 -> 71 0.43599 38% [ 1,-10 ] 61 -> 76 0.33954 23% [ 1,-15 ] 61 -> 86 -0.12066 Excited State 36: Singlet-B1U 57.73314 1000/cm 173.21 nm f=0.2205 56 -> 65 0.32391 21% [ 6,-4 ] 57 -> 70 -0.15118 58 -> 73 -0.11419 59 -> 65 0.15000 59 -> 76 -0.15180 60 -> 63 0.12339 60 -> 68 0.19591 61 -> 75 0.45011 41% [ 1,-14 ] Excited State 37: Singlet-B1U 58.0856 1000/cm 172.16 nm f=0.0122 56 -> 65 0.16482 56 -> 71 0.32304 21% [ 6,-10 ] 57 -> 70 0.29445 17% [ 5,-9 ] 59 -> 71 -0.48066 46% [ 3,-10 ] 60 -> 68 0.13586 Excited State 38: Singlet-B2G 58.16384 1000/cm 171.93 nm f=0.0000 56 -> 70 0.17626 57 -> 65 0.11310 57 -> 71 0.55176 61% [ 5,-10 ] 58 -> 68 0.18632 59 -> 70 -0.26965 15% [ 3,-9 ] 60 -> 73 -0.11024 Excited State 39: Singlet-B2U 58.1961 1000/cm 171.83 nm f=0.1082 56 -> 72 -0.12896 59 -> 72 -0.13168 60 -> 69 -0.11033 61 -> 64 0.57549 66% [ 1,-3 ] 61 -> 73 0.25192 13% [ 1,-12 ] 61 -> 78 -0.12961 Excited State 40: Singlet-AG 58.41145 1000/cm 171.20 nm f=0.0000 56 -> 69 0.33835 23% [ 6,-8 ] 57 -> 62 0.14635 57 -> 75 0.14265 59 -> 69 0.56793 65% [ 3,-8 ]

Excited State 41: Singlet-B2U 58.82925 1000/cm 169.98 nm f=0.0192 56 -> 66 0.11386 56 -> 72 -0.37827 29% [ 6,-11 ] 59 -> 72 -0.53119 56% [ 3,-11 ] 61 -> 64 -0.18652 Excited State 42: Singlet-AU 58.8607 1000/cm 169.89 nm f=0.0000 56 -> 73 0.17734 57 -> 63 -0.20622 57 -> 68 -0.50218 50% [ 5,-7 ] 58 -> 71 -0.12843 59 -> 64 0.16655 59 -> 73 -0.23687 11% [ 3,-12 ] 59 -> 78 0.10076 60 -> 70 -0.14760 Excited State 43: Singlet-B3G 58.92119 1000/cm 169.72 nm f=0.0000 56 -> 63 0.21818 10% [ 6,-2 ] 56 -> 68 0.33235 22% [ 6,-7 ] 57 -> 64 0.16683 57 -> 73 -0.29487 17% [ 5,-12 ] 57 -> 78 0.12693 58 -> 70 0.12541 59 -> 68 -0.38012 29% [ 3,-7 ] 60 -> 71 0.12712 Excited State 44: Singlet-B1G 58.99943 1000/cm 169.49 nm f=0.0000 61 -> 68 -0.20307 61 -> 74 -0.59085 70% [ 1,-13 ] 61 -> 79 -0.23589 11% [ 1,-18 ] 61 -> 95 0.11106 Excited State 45: Singlet-AG 59.19542 1000/cm 168.93 nm f=0.0000 56 -> 69 -0.20421 57 -> 62 0.14469 57 -> 75 0.17266 58 -> 77 -0.31040 19% [ 4,-16 ] 60 -> 66 -0.33555 23% [ 2,-5 ] 60 -> 72 -0.40609 33% [ 2,-11 ] 60 -> 82 0.12991 Excited State 46: Singlet-B3U 59.19945 1000/cm 168.92 nm f=0.1494 56 -> 62 -0.15521 56 -> 75 -0.24207 12% [ 6,-14 ] 57 -> 69 0.28197 16% [ 5,-8 ] 58 -> 66 0.19195 58 -> 72 0.29402 17% [ 4,-11 ] 58 -> 82 -0.11096 59 -> 62 0.22497 10% [ 3,-1 ] 59 -> 75 0.22952 11% [ 3,-14 ] 60 -> 67 0.11076 60 -> 77 0.26294 14% [ 2,-16 ] Excited State 47: Singlet-AG 59.71968 1000/cm 167.45 nm f=0.0000 56 -> 69 -0.40797 33% [ 6,-8 ] 57 -> 62 0.21946 10% [ 5,-1 ] 57 -> 75 0.39450 31% [ 5,-14 ] 58 -> 77 0.10917 60 -> 66 0.27108 15% [ 2,-5 ] 60 -> 72 0.14124 Excited State 48: Singlet-B3G 59.74307 1000/cm 167.38 nm f=0.0000 56 -> 68 0.11769 56 -> 74 0.26983 15% [ 6,-13 ] 56 -> 79 0.14705 59 -> 74 0.52816 56% [ 3,-13 ] 59 -> 79 0.19411 Excited State 49: Singlet-B3U 59.86889 1000/cm 167.03 nm f=0.0579 56 -> 75 -0.24084 12% [ 6,-14 ] 57 -> 69 0.28446 16% [ 5,-8 ] 58 -> 66 -0.37577 28% [ 4,-5 ] 58 -> 72 -0.28055 16% [ 4,-11 ] 59 -> 62 0.15943 59 -> 75 0.14848 60 -> 77 -0.24903 12% [ 2,-16 ] Excited State 50: Singlet-AU 60.20281 1000/cm 166.11 nm f=0.0000 56 -> 64 -0.40722 33% [ 6,-3 ] 56 -> 73 -0.16817 57 -> 63 0.11923 59 -> 64 -0.42553 36% [ 3,-3 ] 59 -> 73 -0.24403 12% [ 3,-12 ] 59 -> 78 0.13653 Excited State 51: Singlet-B1U 60.58188 1000/cm 165.07 nm f=0.0297 56 -> 71 0.31729 20% [ 6,-10 ] 56 -> 76 0.10349 57 -> 70 0.11986 58 -> 78 -0.19247 59 -> 65 -0.13923 59 -> 71 0.21192 59 -> 76 0.23390 11% [ 3,-15 ] 60 -> 74 -0.32122 21% [ 2,-13 ] 60 -> 83 -0.11047 61 -> 75 0.20702 Excited State 52: Singlet-B1U 61.01016 1000/cm 163.91 nm f=0.0257 56 -> 71 -0.23799 11% [ 6,-10 ] 56 -> 76 -0.11360 58 -> 78 -0.25714 13% [ 4,-17 ] 58 -> 81 -0.10658 59 -> 71 -0.18445 59 -> 76 -0.10551 60 -> 74 -0.43344 38% [ 2,-13 ] 60 -> 83 -0.14080 61 -> 75 -0.20288

Excited State 53: Singlet-B2G 61.02952 1000/cm 163.85 nm f=0.0000 58 -> 74 0.51399 53% [ 4,-13 ] 58 -> 83 0.18309 60 -> 73 0.12827 60 -> 78 0.35704 25% [ 2,-17 ] 60 -> 81 0.13870 Excited State 54: Singlet-B1G 61.29165 1000/cm 163.15 nm f=0.0000 56 -> 67 -0.11663 56 -> 77 -0.14171 57 -> 66 -0.21529 57 -> 72 -0.36558 27% [ 5,-11 ] 58 -> 69 0.12293 59 -> 77 0.23201 11% [ 3,-16 ] 61 -> 63 0.24656 12% [ 1,-2 ] 61 -> 68 -0.31659 20% [ 1,-7 ] 61 -> 79 0.12974 Excited State 55: Singlet-B3U 61.34973 1000/cm 163.00 nm f=0.0508 56 -> 75 -0.42157 36% [ 6,-14 ] 59 -> 62 0.13391 59 -> 75 -0.50577 51% [ 3,-14 ] 61 -> 65 0.13090 Excited State 56: Singlet-AU 61.37231 1000/cm 162.94 nm f=0.0000 56 -> 78 0.20852 57 -> 74 0.49787 50% [ 5,-13 ] 57 -> 83 0.18348 59 -> 73 -0.13936 59 -> 78 -0.28869 17% [ 3,-17 ] 59 -> 81 -0.11738 Excited State 57: Singlet-B2U 61.39489 1000/cm 162.88 nm f=0.0298 56 -> 66 0.21265 56 -> 72 0.39696 32% [ 6,-11 ] 57 -> 67 0.17391 57 -> 77 0.33170 22% [ 5,-16 ] 59 -> 66 -0.18112 59 -> 72 -0.23017 11% [ 3,-11 ] 59 -> 82 0.10560 60 -> 69 -0.14867 Excited State 58: Singlet-B1G 61.42232 1000/cm 162.81 nm f=0.0000 56 -> 67 -0.10780 56 -> 77 -0.11911 57 -> 66 -0.14959 57 -> 72 -0.28523 16% [ 5,-11 ] 58 -> 69 0.11408 59 -> 77 0.15882 61 -> 63 -0.28782 17% [ 1,-2 ] 61 -> 68 0.40942 34% [ 1,-7 ] 61 -> 79 -0.18837 Excited State 59: Singlet-B3G 61.59331 1000/cm 162.36 nm f=0.0000 56 -> 74 0.44210 39% [ 6,-13 ] 56 -> 83 0.11336 57 -> 73 0.14479 57 -> 78 0.33943 23% [ 5,-17 ] 57 -> 81 0.12763 59 -> 74 -0.20813 59 -> 83 -0.13914 60 -> 76 0.12074 Excited State 60: Singlet-B2G 62.30065 1000/cm 160.51 nm f=0.0000 58 -> 63 -0.36866 27% [ 4,-2 ] 58 -> 79 0.23063 11% [ 4,-18 ] 58 -> 83 0.11698 60 -> 64 -0.32741 21% [ 2,-3 ] 60 -> 73 -0.39746 32% [ 2,-12 ] Orbital symmetries: Occupied (B3U) (AG) (B3U) (AG) (B3U) (AG) (B1G) (B2U) (B1U) (AG) (B3U) (AG) (B3U) (B2G) (B1G) (B2U) (B3U) (AG) (AG) (B3U) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (B2U) (B1G) (B3U) (AG) (AG) (B3U) (AG) (B3U) (B1U) (B2U) (B1G) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (B2U) (B1U) (B3U) (B1G) (B2G) (B2U) (AG) (B3G) (AU) (B2G) (B3G) (B1U) (B1G) Virtual (AU) (AG) (B3U) (B2U) (B1U) (B2G) (AG) (B3G) (B1G) (B2U) (B1U) (B3U) (AG) (AU) (B2U) (B2G) (B3U) (AG) (B1G) (B3U) (B1U) (AG) (B3G) (B2G) (B2U) (AG) (AU) (AG) (B3U) (B1G) (B1U) (B3U) (B2U) (AG) (B3G) (B1U) (B1G) (B2G) (AG) (B2U) (B3U) (B1U) (B2U) (B3U) (B2G) (B1G) (B1U) (AG) (B1G) (B3U) (B2G) (AU) (B2U) (AG) (B2G) (B3U) (B1G) (AG) (B2U) (B3G) (B1U) (B1G) (B3U) (B3U) (B1G) (B2G) (B2U) (AG) (B1U) (AG) (B1U) (AU) (B3U) (AG) (B1G) (B2U) (AG) (B2U) (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B1G) (AG) (B3U) (B2U) (B2G) (B1G) (B3U) (B3U) (AG) (B2G) (B1G) (AG) (B2U) (B1U) (B3U) (B1G) (B2U) (B3U) (B3U) (AG) (AG) (B2G) (B3U) (AG) (B1G) (B3U) (B2U) (B1G) (B2U) (B3U) (B1U) (B2G) (AG) (B1G) (AG) (B3U) (B2U) (B2G) (B1G) (B3U) (AG) (B3U) (B2U) (AG) (B1U) (B3G) (B1G) (AU) (B1U) (B3U) (AG) (B3G) (B2G) (AU) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3G) (AG) (B2G) (B2U) (B2U) (B1U) (AU) (B3U) (B2G) (B2U) (B1U) (B1G) (AG) (B1G) (B1U) (B3U) (AG) (B2G) (B3U) (B3U) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (B2G) (B1G) (B2U) (AG) (B1U) (AG) (B3U) (B1G) (AG) (B3U) (B2G) (AG) (B2U) (B1U) (B1G) (AG) (B3U) (B3U) (B2U) (B1G) (AG) (B2U) (B1U) (B3U) (B3G) (AU) (B3U) (AG) (B3G) (B2G) (AG) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AU) (B3G) (B3G) (AU) (B3U) (AG) (B3G) (B2U) (B1G) (AU) (B1U) (B2G) (B2G) (B2U) (B3U) (AG) (B1U) (B2U) (B1G) (B2G) (AG) (B3U) (B2U) (B1U) (AG) (B1G) (B3U) (AG) (AG) (B3U) (B3U) (AG) (B3U) (AU) (B2U) (B1G) (B3G) (B1U) (AU) (B2G) (B2U) (B1U) (B1G) (AG)

24

(B2G) (B3U) (AG) (B1U) (B3U) (B1G) (B2U) (AG) (B3U) (B3G) (B2G) (B1U) (B1G) (B2U) (AU) (B1U) (B2G) (AG) (B3G) (B3U) (B1G) (AG) (B1U) (B2G) (B2U) (B1G) (B3G) (AU) (B3G) (B3U) (AG) (B2U) (B2U) (B1G) (B2G) (B3U) (B1U) (AG) (B1U) (B3U) (B1G) (B2U) (AG) (B2G) (AU) (B3U) (B3G) (AU) (AG) (AU) (B2U) (B3G) (B1G) (B1G) (AU) (B3U) (AG) (B2G) (B1U) (B2G) (B2U) (B3U) (B1G) (B2G) (AG) (B1U) (AG) (B3U) (B2U) (B1G) (B3U) (AG) (B3U) (B3U) (AG) (B3U) (AG) (B3U) (B2G) (B2U) (B1G) (B1U) (B2U) (B1G) (AG) (B3U) (AG) (B2U) (B1G) (B2G) (B3U) (AG) (B3U) (B2U) (B1U) (B1G) (AG) (B3U) (AG) (AG) (B3U) (B3U) (AG) (B2U) (B1G) (B2G) (B3U) (AG) (B3U) (AG) (B3U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.28021 -10.28020 -10.27966 -10.27965 -10.27218 Alpha occ. eigenvalues -- -10.27218 -10.27201 -10.27201 -10.27134 -10.27131 Alpha occ. eigenvalues -- -10.27117 -10.27117 -10.27077 -10.27077 -10.27065 Alpha occ. eigenvalues -- -10.27065 -10.27064 -10.27063 -0.96089 -0.94764 Alpha occ. eigenvalues -- -0.93155 -0.87386 -0.83613 -0.83081 -0.83050 Alpha occ. eigenvalues -- -0.83049 -0.79470 -0.71176 -0.68698 -0.68424 Alpha occ. eigenvalues -- -0.68409 -0.67271 -0.64872 -0.60603 -0.59488 Alpha occ. eigenvalues -- -0.56227 -0.53871 -0.53284 -0.52601 -0.52396 Alpha occ. eigenvalues -- -0.51614 -0.51472 -0.49066 -0.49050 -0.48911 Alpha occ. eigenvalues -- -0.48666 -0.45124 -0.44224 -0.43664 -0.43396 Alpha occ. eigenvalues -- -0.41446 -0.41228 -0.40921 -0.40697 -0.39326 Alpha occ. eigenvalues -- -0.31681 -0.31187 -0.30881 -0.30726 -0.30623 Alpha occ. eigenvalues -- -0.30412 Alpha virt. eigenvalues -- 0.01279 0.01364 0.01862 0.02375 0.02728 Alpha virt. eigenvalues -- 0.02805 0.02933 0.02933 0.03395 0.03547 Alpha virt. eigenvalues -- 0.03802 0.04527 0.04570 0.04846 0.05021 Alpha virt. eigenvalues -- 0.05736 0.06323 0.06440 0.06970 0.08589 Alpha virt. eigenvalues -- 0.09322 0.09671 0.10584 0.10679 0.11287 Alpha virt. eigenvalues -- 0.11780 0.12142 0.13036 0.13142 0.13209 Alpha virt. eigenvalues -- 0.13642 0.13772 0.13973 0.14084 0.14542 Alpha virt. eigenvalues -- 0.15008 0.15095 0.15314 0.15393 0.15456 Alpha virt. eigenvalues -- 0.15532 0.15711 0.16144 0.16254 0.16299 Alpha virt. eigenvalues -- 0.16318 0.17200 0.17469 0.17716 0.17941 Alpha virt. eigenvalues -- 0.18077 0.18297 0.19061 0.19780 0.20068 Alpha virt. eigenvalues -- 0.20132 0.20370 0.20494 0.20662 0.21373 Alpha virt. eigenvalues -- 0.22186 0.22500 0.22722 0.23247 0.24042 Alpha virt. eigenvalues -- 0.24353 0.24567 0.24607 0.25614 0.26243 Alpha virt. eigenvalues -- 0.26543 0.26582 0.27070 0.27751 0.27831 Alpha virt. eigenvalues -- 0.28313 0.28965 0.29148 0.30081 0.30134 Alpha virt. eigenvalues -- 0.30329 0.30539 0.31415 0.31592 0.31846 Alpha virt. eigenvalues -- 0.32474 0.32595 0.32693 0.33669 0.33874 Alpha virt. eigenvalues -- 0.34435 0.34980 0.35401 0.35410 0.35833 Alpha virt. eigenvalues -- 0.36290 0.36519 0.36597 0.37257 0.37848 Alpha virt. eigenvalues -- 0.38080 0.38483 0.38853 0.39118 0.39822 Alpha virt. eigenvalues -- 0.41478 0.42224 0.43205 0.43426 0.44186 Alpha virt. eigenvalues -- 0.44751 0.45728 0.46175 0.46908 0.47218 Alpha virt. eigenvalues -- 0.47635 0.48078 0.48121 0.53954 0.55763 Alpha virt. eigenvalues -- 0.61862 0.62773 0.63129 0.68205 0.68554 Alpha virt. eigenvalues -- 0.71803 0.73708 0.74084 0.74431 0.75406 Alpha virt. eigenvalues -- 0.75734 0.76022 0.76640 0.77536 0.78349 Alpha virt. eigenvalues -- 0.78664 0.78864 0.79361 0.80704 0.81266 Alpha virt. eigenvalues -- 0.81563 0.82091 0.82266 0.83613 0.84144 Alpha virt. eigenvalues -- 0.85428 0.85852 0.86467 0.86900 0.87576 Alpha virt. eigenvalues -- 0.87989 0.89183 0.89322 0.89654 0.90185 Alpha virt. eigenvalues -- 0.90268 0.90456 0.92921 0.93030 0.93066 Alpha virt. eigenvalues -- 0.94604 0.97635 0.99598 1.02750 1.02955 Alpha virt. eigenvalues -- 1.04469 1.05122 1.05406 1.05800 1.05957 Alpha virt. eigenvalues -- 1.06362 1.07191 1.07924 1.07934 1.08282 Alpha virt. eigenvalues -- 1.09638 1.10159 1.10308 1.12336 1.14433 Alpha virt. eigenvalues -- 1.15797 1.16308 1.16966 1.18536 1.18779 Alpha virt. eigenvalues -- 1.19977 1.20596 1.20908 1.23167 1.24740 Alpha virt. eigenvalues -- 1.26184 1.26508 1.26717 1.30063 1.30212 Alpha virt. eigenvalues -- 1.32144 1.32403 1.33152 1.33519 1.33779 Alpha virt. eigenvalues -- 1.35052 1.36715 1.40831 1.41194 1.43890 Alpha virt. eigenvalues -- 1.44540 1.45126 1.46833 1.46990 1.47043 Alpha virt. eigenvalues -- 1.47528 1.49076 1.49133 1.49422 1.50778 Alpha virt. eigenvalues -- 1.51295 1.51342 1.51743 1.51768 1.53257 Alpha virt. eigenvalues -- 1.54149 1.63703 1.66672 1.76090 1.77291 Alpha virt. eigenvalues -- 1.80171 1.81667 1.82415 1.86356 1.90265 Alpha virt. eigenvalues -- 1.90291 1.91764 1.91787 1.93141 1.96433 Alpha virt. eigenvalues -- 1.96584 1.97050 1.97921 1.99885 2.00288 Alpha virt. eigenvalues -- 2.03547 2.04195 2.04562 2.04917 2.05247 Alpha virt. eigenvalues -- 2.06267 2.06507 2.06922 2.07904 2.08752 Alpha virt. eigenvalues -- 2.08979 2.09346 2.09518 2.10264 2.12390 Alpha virt. eigenvalues -- 2.12849 2.13719 2.13805 2.18917 2.26185 Alpha virt. eigenvalues -- 2.29295 2.29662 2.30002 2.30182 2.31559 Alpha virt. eigenvalues -- 2.35193 2.39378 2.39902 2.40040 2.40506 Alpha virt. eigenvalues -- 2.41580 2.42583 2.45099 2.46229 2.46467 Alpha virt. eigenvalues -- 2.46749 2.47051 2.47752 2.48164 2.48967 Alpha virt. eigenvalues -- 2.50931 2.51997 2.53509 2.54957 2.55081 Alpha virt. eigenvalues -- 2.55851 2.56831 2.59273 2.59846 2.60742 Alpha virt. eigenvalues -- 2.61257 2.61291 2.62306 2.62568 2.62968 Alpha virt. eigenvalues -- 2.65522 2.66605 2.66651 2.66975 2.67981 Alpha virt. eigenvalues -- 2.68317 2.71690 2.72263 2.73059 2.76143 Alpha virt. eigenvalues -- 2.76214 2.76445 2.78149 2.78547 2.79544 Alpha virt. eigenvalues -- 2.81552 2.87054 2.88405 2.88835 2.89842 Alpha virt. eigenvalues -- 2.92810 3.01452 3.03211 3.03424 3.06964 Alpha virt. eigenvalues -- 3.08094 3.13493 3.14012 3.16882 3.26557 Alpha virt. eigenvalues -- 3.26831 3.29069 3.37014 3.37283 3.37673 Alpha virt. eigenvalues -- 3.37785 3.37958 3.38127 3.42219 3.42420 Alpha virt. eigenvalues -- 3.47109 3.53715 3.54317 3.62195 3.62547 Alpha virt. eigenvalues -- 3.62644 3.88212 3.97467 3.99393 4.36333 Alpha virt. eigenvalues -- 4.37173 4.37695 4.37840 4.38527 4.46041 Alpha virt. eigenvalues -- 4.51263 4.52741 4.55422 4.56168 4.56636 Alpha virt. eigenvalues -- 4.58679 4.58764 4.60534 4.63760 4.91040 Alpha virt. eigenvalues -- 4.93000 4.98969 Normal termination of Gaussian 09

Date post:	28-Feb-2021
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