Entering Gaussian System, Link 0=g16 Initial command: /opt/g16/l1.exe "/home/nora/SU/G16/P3-UV-Vis/Gau-56668.inp" -scrdir="/home/nora/SU/G16/P3-UV-Vis/" Entering Link 1 = /opt/g16/l1.exe PID= 56670. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 15-Jul-2026 ****************************************** %chk=caffeine.chk %nprocshared=25 Will use up to 25 processors via shared memory. %mem=100GB --------------------------------------------------------- #P TD(NStates=10) B3LYP/def2TZVP Geom=AllCheck Guess=Read --------------------------------------------------------- 1/29=7,38=1,172=1/1; 2/12=2,40=1/2; 3/5=44,7=101,11=9,14=-4,25=1,30=1,74=-5,116=-2/1,2,3,8; 4/5=1/1; 5/5=2,38=6/2; 8/6=1,10=1,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Wed Jul 15 08:46:04 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l101.exe) Structure from the checkpoint file: "caffeine.chk" --------------------- Caffeine Optimization --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,1.5331582408,0.6501217021,-0.0563814384 C,0,1.6883454955,-0.7422231871,-0.1389102331 N,0,0.5383267933,-1.5145687535,-0.0844931531 C,0,0.3166587835,1.3569773812,0.0777188057 C,0,-0.7992003229,0.4652034723,0.1227210532 C,0,-0.6829034625,-0.9050831723,0.0447595176 N,0,-2.156956258,0.7074983046,0.2452930405 C,0,-2.747797032,-0.5063902379,0.2323622861 N,0,-1.8920574053,-1.5118050415,0.1126121781 C,0,0.6740012385,-2.9658520065,-0.1683768804 O,0,2.7879635239,-1.2496692661,-0.2534420226 O,0,0.270977994,2.5762034272,0.143096967 C,0,-2.8094927438,2.0020640579,0.3617889649 C,0,2.7760407545,1.421624645,-0.1181522121 H,0,-3.8175798209,-0.6186028735,0.3135556961 H,0,1.1482819235,-3.2445309399,-1.1084626794 H,0,-0.3209535523,-3.3961698812,-0.1085363157 H,0,1.2921635719,-3.3325922657,0.6499781628 H,0,-2.5988605643,2.6123924677,-0.5146259752 H,0,-2.4484257372,2.5296908958,1.2427084806 H,0,-3.8821043697,1.8382687747,0.4457789824 H,0,3.2933028498,1.2217552504,-1.0552301565 H,0,3.4333192953,1.1371639529,0.7020493825 H,0,2.5123908044,2.4712232935,-0.0465124511 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 ---------------------------- ! Current Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4034 ! ! R2 R(1,4) 1.4133 ! ! R3 R(1,14) 1.4642 ! ! R4 R(2,3) 1.3864 ! ! R5 R(2,11) 1.2165 ! ! R6 R(3,6) 1.371 ! ! R7 R(3,10) 1.46 ! ! R8 R(4,5) 1.4291 ! ! R9 R(4,12) 1.2218 ! ! R10 R(5,6) 1.3774 ! ! R11 R(5,7) 1.3846 ! ! R12 R(6,9) 1.3545 ! ! R13 R(7,8) 1.3501 ! ! R14 R(7,13) 1.4544 ! ! R15 R(8,9) 1.3257 ! ! R16 R(8,15) 1.0787 ! ! R17 R(10,16) 1.0892 ! ! R18 R(10,17) 1.0857 ! ! R19 R(10,18) 1.0892 ! ! R20 R(13,19) 1.0886 ! ! R21 R(13,20) 1.0885 ! ! R22 R(13,21) 1.0883 ! ! R23 R(14,22) 1.0889 ! ! R24 R(14,23) 1.0889 ! ! R25 R(14,24) 1.0846 ! ! A1 A(2,1,4) 126.6522 ! ! A2 A(2,1,14) 115.2409 ! ! A3 A(4,1,14) 118.1069 ! ! A4 A(1,2,3) 117.3017 ! ! A5 A(1,2,11) 121.2893 ! ! A6 A(3,2,11) 121.409 ! ! A7 A(2,3,6) 119.6663 ! ! A8 A(2,3,10) 118.3219 ! ! A9 A(6,3,10) 122.0118 ! ! A10 A(1,4,5) 111.2821 ! ! A11 A(1,4,12) 122.4339 ! ! A12 A(5,4,12) 126.284 ! ! A13 A(4,5,6) 123.5771 ! ! A14 A(4,5,7) 131.2411 ! ! A15 A(6,5,7) 105.1818 ! ! A16 A(3,6,5) 121.5206 ! ! A17 A(3,6,9) 126.9244 ! ! A18 A(5,6,9) 111.555 ! ! A19 A(5,7,8) 105.7207 ! ! A20 A(5,7,13) 127.0707 ! ! A21 A(8,7,13) 127.2086 ! ! A22 A(7,8,9) 113.5945 ! ! A23 A(7,8,15) 121.7903 ! ! A24 A(9,8,15) 124.6152 ! ! A25 A(6,9,8) 103.9479 ! ! A26 A(3,10,16) 110.1437 ! ! A27 A(3,10,17) 107.7978 ! ! A28 A(3,10,18) 110.137 ! ! A29 A(16,10,17) 110.1948 ! ! A30 A(16,10,18) 108.373 ! ! A31 A(17,10,18) 110.197 ! ! A32 A(7,13,19) 110.35 ! ! A33 A(7,13,20) 110.3323 ! ! A34 A(7,13,21) 108.3255 ! ! A35 A(19,13,20) 108.3984 ! ! A36 A(19,13,21) 109.7081 ! ! A37 A(20,13,21) 109.7207 ! ! A38 A(1,14,22) 110.0499 ! ! A39 A(1,14,23) 110.0577 ! ! A40 A(1,14,24) 107.5052 ! ! A41 A(22,14,23) 108.273 ! ! A42 A(22,14,24) 110.4851 ! ! A43 A(23,14,24) 110.475 ! ! D1 D(4,1,2,3) -0.0009 ! ! D2 D(4,1,2,11) -179.9957 ! ! D3 D(14,1,2,3) 179.9907 ! ! D4 D(14,1,2,11) -0.0041 ! ! D5 D(2,1,4,5) -0.0268 ! ! D6 D(2,1,4,12) 179.9767 ! ! D7 D(14,1,4,5) 179.9818 ! ! D8 D(14,1,4,12) -0.0147 ! ! D9 D(2,1,14,22) 59.4851 ! ! D10 D(2,1,14,23) -59.7618 ! ! D11 D(2,1,14,24) 179.8656 ! ! D12 D(4,1,14,22) -120.5225 ! ! D13 D(4,1,14,23) 120.2306 ! ! D14 D(4,1,14,24) -0.142 ! ! D15 D(1,2,3,6) 0.0171 ! ! D16 D(1,2,3,10) -179.9989 ! ! D17 D(11,2,3,6) -179.9881 ! ! D18 D(11,2,3,10) -0.0041 ! ! D19 D(2,3,6,5) -0.0027 ! ! D20 D(2,3,6,9) -179.9804 ! ! D21 D(10,3,6,5) -179.986 ! ! D22 D(10,3,6,9) 0.0363 ! ! D23 D(2,3,10,16) -59.7836 ! ! D24 D(2,3,10,17) 179.9551 ! ! D25 D(2,3,10,18) 59.6951 ! ! D26 D(6,3,10,16) 120.1999 ! ! D27 D(6,3,10,17) -0.0613 ! ! D28 D(6,3,10,18) -120.3213 ! ! D29 D(1,4,5,6) 0.0416 ! ! D30 D(1,4,5,7) 179.9679 ! ! D31 D(12,4,5,6) -179.9621 ! ! D32 D(12,4,5,7) -0.0358 ! ! D33 D(4,5,6,3) -0.0297 ! ! D34 D(4,5,6,9) 179.9511 ! ! D35 D(7,5,6,3) -179.9723 ! ! D36 D(7,5,6,9) 0.0085 ! ! D37 D(4,5,7,8) -179.9503 ! ! D38 D(4,5,7,13) 0.1278 ! ! D39 D(6,5,7,8) -0.0139 ! ! D40 D(6,5,7,13) -179.9358 ! ! D41 D(3,6,9,8) 179.9801 ! ! D42 D(5,6,9,8) 0.0006 ! ! D43 D(5,7,8,9) 0.0156 ! ! D44 D(5,7,8,15) -179.9903 ! ! D45 D(13,7,8,9) 179.9374 ! ! D46 D(13,7,8,15) -0.0685 ! ! D47 D(5,7,13,19) 60.1345 ! ! D48 D(5,7,13,20) -59.6303 ! ! D49 D(5,7,13,21) -179.7503 ! ! D50 D(8,7,13,19) -119.7712 ! ! D51 D(8,7,13,20) 120.4641 ! ! D52 D(8,7,13,21) 0.3441 ! ! D53 D(7,8,9,6) -0.0102 ! ! D54 D(15,8,9,6) 179.9959 ! -------------------------------------------------------------------------------- NAtoms= 24 NQM= 24 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 12 14 12 12 12 14 12 14 12 AtmWgt= 14.0030740 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 14.0030740 12.0000000 NucSpn= 2 0 2 0 0 0 2 0 2 0 AtZEff= 4.5500000 3.6000000 4.5500000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 4.5500000 3.6000000 NQMom= 2.0440000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 2.0440000 0.0000000 NMagM= 0.4037610 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 0.4037610 0.0000000 AtZNuc= 7.0000000 6.0000000 7.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 7.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 12 12 1 1 1 1 1 1 AtmWgt= 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 21 22 23 24 IAtWgt= 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Jul 15 08:46:05 2026, MaxMem= 13421772800 cpu: 16.2 elap: 0.7 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.533158 0.650122 -0.056381 2 6 0 1.688345 -0.742223 -0.138910 3 7 0 0.538327 -1.514569 -0.084493 4 6 0 0.316659 1.356977 0.077719 5 6 0 -0.799200 0.465203 0.122721 6 6 0 -0.682903 -0.905083 0.044760 7 7 0 -2.156956 0.707498 0.245293 8 6 0 -2.747797 -0.506390 0.232362 9 7 0 -1.892057 -1.511805 0.112612 10 6 0 0.674001 -2.965852 -0.168377 11 8 0 2.787964 -1.249669 -0.253442 12 8 0 0.270978 2.576203 0.143097 13 6 0 -2.809493 2.002064 0.361789 14 6 0 2.776041 1.421625 -0.118152 15 1 0 -3.817580 -0.618603 0.313556 16 1 0 1.148282 -3.244531 -1.108463 17 1 0 -0.320954 -3.396170 -0.108536 18 1 0 1.292164 -3.332592 0.649978 19 1 0 -2.598861 2.612392 -0.514626 20 1 0 -2.448426 2.529691 1.242708 21 1 0 -3.882104 1.838269 0.445779 22 1 0 3.293303 1.221755 -1.055230 23 1 0 3.433319 1.137164 0.702049 24 1 0 2.512391 2.471223 -0.046512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.403395 0.000000 3 N 2.382512 1.386370 0.000000 4 C 1.413329 2.516962 2.884654 0.000000 5 C 2.346523 2.777447 2.398211 1.429135 0.000000 6 C 2.709210 2.383921 1.370979 2.473283 1.377421 7 N 3.702870 4.127427 3.508688 2.562943 1.384641 8 C 4.443813 4.457894 3.451874 3.589839 2.180148 9 N 4.053960 3.670804 2.438365 3.620712 2.258982 10 C 3.718328 2.444236 1.460023 4.344550 3.745291 11 O 2.285295 1.216462 2.271471 3.607163 3.993749 12 O 2.311424 3.619449 4.105812 1.221832 2.366858 13 C 4.567410 5.292670 4.875835 3.204630 2.541726 14 C 1.464168 2.421931 3.691846 2.468016 3.708788 15 H 5.511525 5.525868 4.464876 4.588079 3.212735 16 H 4.052570 2.737379 2.100792 4.824158 4.366993 17 H 4.451171 3.328909 2.068662 4.799338 3.897743 18 H 4.052041 2.736662 2.100697 4.824018 4.367500 19 H 4.597181 5.456624 5.201804 3.229116 2.873223 20 H 4.590580 5.452263 5.199826 3.221514 2.869917 21 H 5.566770 6.166905 5.573412 4.242254 3.390276 22 H 2.102991 2.696802 4.002461 3.187831 4.325335 23 H 2.103102 2.698934 4.003913 3.186170 4.324509 24 H 2.067705 3.318709 4.448023 2.465404 3.875486 6 7 8 9 10 6 C 0.000000 7 N 2.193961 0.000000 8 C 2.111383 1.350106 0.000000 9 N 1.354536 2.238992 1.325703 0.000000 10 C 2.476567 4.656065 4.232995 2.962746 0.000000 11 O 3.500654 5.341486 5.606524 4.701628 2.724217 12 O 3.610944 3.065513 4.315478 4.625091 5.565413 13 C 3.615853 1.454399 2.512549 3.640200 6.090648 14 C 4.171859 4.997652 5.861133 5.518098 4.865290 15 H 3.159196 2.126235 1.078712 2.132094 5.090790 16 H 3.186876 5.326893 4.947187 3.706349 1.089204 17 H 2.521908 4.509567 3.789011 2.463352 1.085675 18 H 3.187472 5.327526 4.948040 3.707195 1.089187 19 H 4.044309 2.097946 3.210448 4.231076 6.476753 20 H 4.043492 2.097660 3.213753 4.233244 6.476241 21 H 4.233401 2.072432 2.613355 3.910790 6.649426 22 H 4.641512 5.626824 6.413990 5.976970 5.018297 23 H 4.641777 5.625337 6.413117 5.976965 5.020579 24 H 4.649482 4.999868 6.050911 5.940454 5.740759 11 12 13 14 15 11 O 0.000000 12 O 4.596712 0.000000 13 C 6.502599 3.141140 0.000000 14 C 2.674744 2.770676 5.636084 0.000000 15 H 6.659800 5.191546 2.808284 6.915543 0.000000 16 H 2.720127 6.018057 6.734418 5.040171 5.794602 17 H 3.780718 6.006908 5.962798 5.727356 4.485469 18 H 2.718852 6.017775 6.735369 5.039295 5.795550 19 H 6.633371 2.944466 1.088563 5.519482 3.551126 20 H 6.628861 2.933678 1.088475 5.511334 3.556636 21 H 7.383365 4.228978 1.088292 6.694961 2.461273 22 H 2.646917 3.522068 6.313552 1.088863 7.471623 23 H 2.650740 3.519043 6.311619 1.088882 7.470554 24 H 3.736817 2.251867 5.358103 1.084574 7.053028 16 17 18 19 20 16 H 0.000000 17 H 1.783676 0.000000 18 H 1.766514 1.783685 0.000000 19 H 6.978343 6.438679 7.199945 0.000000 20 H 7.197635 6.439552 6.979234 1.765699 0.000000 21 H 7.318149 6.355188 7.317961 1.779989 1.780055 22 H 4.954963 5.940060 5.258743 6.078134 6.321287 23 H 5.262946 5.941610 4.956408 6.328016 6.068473 24 H 5.971464 6.515980 5.971460 5.134584 5.125935 21 22 23 24 21 H 0.000000 22 H 7.356602 0.000000 23 H 7.353410 1.764877 0.000000 24 H 6.444575 1.785639 1.785544 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=2 Diff= 7.81D-16 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.252979 -1.099208 -0.000033 2 6 0 -1.850646 0.170560 -0.000156 3 7 0 -1.006824 1.270554 -0.000004 4 6 0 0.132240 -1.379684 0.000214 5 6 0 0.904914 -0.177435 -0.000290 6 6 0 0.351385 1.083871 -0.000100 7 7 0 2.274301 0.027529 0.000309 8 6 0 2.443703 1.366965 0.000492 9 7 0 1.305008 2.045834 0.000395 10 6 0 -1.604988 2.602420 -0.000103 11 8 0 -3.060257 0.299477 -0.000293 12 8 0 0.569857 -2.520458 0.000727 13 6 0 3.313134 -0.990362 -0.000913 14 6 0 -2.185354 -2.228131 0.000013 15 1 0 3.424647 1.815707 0.000791 16 1 0 -2.227965 2.733752 -0.883855 17 1 0 -0.797966 3.328645 0.000851 18 1 0 -2.229481 2.733067 0.882658 19 1 0 3.228021 -1.617050 -0.886909 20 1 0 3.221929 -1.624894 0.878763 21 1 0 4.280567 -0.491943 0.004518 22 1 0 -2.823489 -2.185293 -0.881220 23 1 0 -2.820361 -2.187994 0.883652 24 1 0 -1.595582 -3.138331 -0.002319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0680053 0.7049038 0.4280261 Leave Link 202 at Wed Jul 15 08:46:05 2026, MaxMem= 13421772800 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 930.0043638216 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Jul 15 08:46:05 2026, MaxMem= 13421772800 cpu: 1.2 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17775 LenP2D= 41048. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.83D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Wed Jul 15 08:46:05 2026, MaxMem= 13421772800 cpu: 12.9 elap: 0.5 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 15 08:46:05 2026, MaxMem= 13421772800 cpu: 1.8 elap: 0.1 (Enter /opt/g16/l308.exe) Leave Link 308 at Wed Jul 15 08:46:05 2026, MaxMem= 13421772800 cpu: 2.6 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Jul 15 08:46:06 2026, MaxMem= 13421772800 cpu: 14.3 elap: 0.6 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -680.640316438159 DIIS: error= 6.65D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.640316438159 IErMin= 1 ErrMin= 6.65D-08 ErrMax= 6.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 1.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=6.95D-09 MaxDP=3.92D-07 OVMax= 1.26D-06 SCF Done: E(RB3LYP) = -680.640316438 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0048 KE= 6.774064857402D+02 PE=-3.448143706266D+03 EE= 1.160092540266D+03 Leave Link 502 at Wed Jul 15 08:46:14 2026, MaxMem= 13421772800 cpu: 191.9 elap: 7.7 (Enter /opt/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 6.02D-05 Largest core mixing into a valence orbital is 1.65D-05 Range of M.O.s used for correlation: 15 494 NBasis= 494 NAE= 51 NBE= 51 NFC= 14 NFV= 0 NROrb= 480 NOA= 37 NOB= 37 NVA= 443 NVB= 443 **** Warning!!: The largest alpha MO coefficient is 0.38775095D+02 Leave Link 801 at Wed Jul 15 08:46:14 2026, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 (Enter /opt/g16/l914.exe) RHF ground state Two-electron integrals replicated using symmetry. MDV= 13421772800 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Making orbital integer symmetry assigments: Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 2000 roots to seek: 40 dimension of matrix: 32782 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 80 IRICut= 100 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 80 NMatS0= 40 NMatT0= 0 NMatD0= 80 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Raff kept on since 88.21% of shell-pairs survive, threshold= 0.20 IRatSp=88. New state 1 was old state 2 New state 2 was old state 1 New state 4 was old state 7 New state 5 was old state 8 New state 6 was old state 10 New state 7 was old state 11 New state 8 was old state 4 New state 10 was old state 5 Excitation Energies [eV] at current iteration: Root 1 : 5.025039841747311 Root 2 : 5.097631371659894 Root 3 : 5.908999051428371 Root 4 : 6.022048734068736 Root 5 : 6.128647431817419 Root 6 : 6.210904675360176 Root 7 : 6.325581723741284 Root 8 : 6.467882251197329 Root 9 : 6.534520557826317 Root 10 : 6.843272649662615 Root 11 : 6.976169327907226 Root 12 : 7.023500943208900 Root 13 : 7.040322533808594 Root 14 : 7.164206119424433 Root 15 : 7.285716653331766 Root 16 : 7.363170623945448 Root 17 : 7.441946933685190 Root 18 : 7.570041153273380 Root 19 : 7.583397830721228 Root 20 : 7.602906889329863 Root 21 : 7.618862138795373 Root 22 : 7.758833242904151 Root 23 : 7.799781455668716 Root 24 : 7.802037169630164 Root 25 : 7.913710120302737 Root 26 : 7.962065330177969 Root 27 : 7.992926351431444 Root 28 : 8.080383911290038 Root 29 : 8.089061354100666 Root 30 : 8.167896701564370 Root 31 : 8.187215422639094 Root 32 : 8.235313005606034 Root 33 : 8.289080812357659 Root 34 : 8.334551056105360 Root 35 : 8.368631337829591 Root 36 : 8.452463763392773 Root 37 : 8.465531023007083 Root 38 : 8.500029230546222 Root 39 : 8.722502111466587 Root 40 : 9.754802968856472 Iteration 2 Dimension 60 NMult 40 NNew 20 CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20 JSym2X= 0. New state 1 was old state 2 Root 1 not converged, maximum delta is 0.060611375390365 New state 2 was old state 1 Root 2 not converged, maximum delta is 0.024536947236319 Root 3 not converged, maximum delta is 0.117222934577377 Root 4 not converged, maximum delta is 0.032760595512622 New state 5 was old state 8 Root 5 not converged, maximum delta is 0.155949661790790 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.031520525857072 New state 7 was old state 6 Root 7 not converged, maximum delta is 0.025501677577367 New state 8 was old state 10 Root 8 not converged, maximum delta is 0.176308251185949 New state 9 was old state 7 Root 9 not converged, maximum delta is 0.041640878582310 New state 10 was old state 9 Root 10 not converged, maximum delta is 0.031736222578772 Excitation Energies [eV] at current iteration: Root 1 : 4.682143908127186 Change is -0.415487463532708 Root 2 : 4.967158046371445 Change is -0.057881795375866 Root 3 : 5.670535527697291 Change is -0.238463523731079 Root 4 : 5.997273015472168 Change is -0.024775718596568 Root 5 : 6.013177631389371 Change is -0.454704619807958 Root 6 : 6.102196912747027 Change is -0.026450519070392 Root 7 : 6.164083929736147 Change is -0.046820745624028 Root 8 : 6.206564108095331 Change is -0.636708541567285 Root 9 : 6.252698646262743 Change is -0.072883077478541 Root 10 : 6.507965364741574 Change is -0.026555193084743 Iteration 3 Dimension 80 NMult 60 NNew 20 CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20 JSym2X= 0. Root 1 not converged, maximum delta is 0.015910702854052 Root 2 not converged, maximum delta is 0.002060514124709 Root 3 not converged, maximum delta is 0.019277213799563 New state 4 was old state 5 Root 4 not converged, maximum delta is 0.038948773471782 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.016846394022186 Root 6 not converged, maximum delta is 0.003754955396140 New state 7 was old state 8 Root 7 not converged, maximum delta is 0.032717612378987 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.006661788965621 Root 9 not converged, maximum delta is 0.003324707660581 Root 10 not converged, maximum delta is 0.005509483153550 Excitation Energies [eV] at current iteration: Root 1 : 4.652547268217456 Change is -0.029596639909729 Root 2 : 4.965498701639965 Change is -0.001659344731480 Root 3 : 5.652004829132598 Change is -0.018530698564693 Root 4 : 5.984282401697575 Change is -0.028895229691796 Root 5 : 5.996034539980898 Change is -0.001238475491270 Root 6 : 6.101376852350056 Change is -0.000820060396972 Root 7 : 6.154801368239413 Change is -0.051762739855918 Root 8 : 6.162668927986687 Change is -0.001415001749461 Root 9 : 6.249903314352864 Change is -0.002795331909879 Root 10 : 6.507389711106183 Change is -0.000575653635391 Iteration 4 Dimension 100 NMult 80 NNew 20 CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20 JSym2X= 0. Root 1 not converged, maximum delta is 0.002886084566116 Root 2 has converged. Root 3 not converged, maximum delta is 0.009470797800279 Root 4 not converged, maximum delta is 0.002162624536068 Root 5 not converged, maximum delta is 0.001406500907396 Root 6 not converged, maximum delta is 0.002087914486888 Root 7 not converged, maximum delta is 0.043655171257452 Root 8 not converged, maximum delta is 0.002878751869160 Root 9 has converged. No map to state 10 Excitation Energies [eV] at current iteration: Root 1 : 4.649183430970790 Change is -0.003363837246667 Root 2 : 4.965399048045383 Change is -0.000099653594582 Root 3 : 5.649626784007201 Change is -0.002378045125398 Root 4 : 5.982098468054840 Change is -0.002183933642736 Root 5 : 5.995932998887795 Change is -0.000101541093103 Root 6 : 6.101310629610087 Change is -0.000066222739969 Root 7 : 6.146497692975152 Change is -0.008303675264261 Root 8 : 6.162549023651389 Change is -0.000119904335298 Root 9 : 6.249681283011016 Change is -0.000222031341848 Root 10 : 6.356779187849292 Iteration 5 Dimension 116 NMult 100 NNew 16 CISAX will form 16 AO SS matrices at one time. NMat= 16 NSing= 16 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.012806078255817 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.013174634403693 Excitation Energies [eV] at current iteration: Root 1 : 4.648932867275366 Change is -0.000250563695424 Root 2 : 4.965397444563628 Change is -0.000001603481755 Root 3 : 5.649395316924679 Change is -0.000231467082522 Root 4 : 5.981913561936079 Change is -0.000184906118761 Root 5 : 5.995924380831775 Change is -0.000008618056020 Root 6 : 6.101305037009729 Change is -0.000005592600358 Root 7 : 6.145413821855045 Change is -0.001083871120107 Root 8 : 6.162535839878569 Change is -0.000013183772819 Root 9 : 6.249679863160762 Change is -0.000001419850254 Root 10 : 6.310263293666943 Change is -0.046515894182349 Iteration 6 Dimension 120 NMult 116 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.001006994278667 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.002301152085027 Excitation Energies [eV] at current iteration: Root 1 : 4.648931018549258 Change is -0.000001848726107 Root 2 : 4.965397400906504 Change is -0.000000043657124 Root 3 : 5.649389185240647 Change is -0.000006131684031 Root 4 : 5.981913183082368 Change is -0.000000378853711 Root 5 : 5.995924375499325 Change is -0.000000005332450 Root 6 : 6.101304960760499 Change is -0.000000076249230 Root 7 : 6.145311317381953 Change is -0.000102504473092 Root 8 : 6.162535823253032 Change is -0.000000016625538 Root 9 : 6.249679856223144 Change is -0.000000006937618 Root 10 : 6.307511810645992 Change is -0.002751483020952 Iteration 7 Dimension 124 NMult 120 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.648930730112748 Change is -0.000000288436510 Root 2 : 4.965397390562678 Change is -0.000000010343825 Root 3 : 5.649387835613932 Change is -0.000001349626716 Root 4 : 5.981912911572832 Change is -0.000000271509536 Root 5 : 5.995924373402061 Change is -0.000000002097264 Root 6 : 6.101304930360612 Change is -0.000000030399887 Root 7 : 6.145300412851725 Change is -0.000010904530228 Root 8 : 6.162535815826238 Change is -0.000000007426794 Root 9 : 6.249679786438187 Change is -0.000000069784958 Root 10 : 6.307217514220783 Change is -0.000294296425209 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.1262 -1.0617 -0.0002 1.1431 0.1302 2 -0.0001 0.0003 0.0160 0.0003 0.0000 3 -0.3663 0.1110 0.0005 0.1465 0.0203 4 0.9456 0.0519 -0.0013 0.8969 0.1314 5 0.0175 0.0017 0.0296 0.0012 0.0002 6 -0.0033 0.0087 -0.1948 0.0380 0.0057 7 0.1374 0.5332 0.0026 0.3032 0.0457 8 -0.0033 0.0015 0.0031 0.0000 0.0000 9 0.0020 -0.0002 -0.0127 0.0002 0.0000 10 -1.5067 -0.4388 0.0004 2.4628 0.3806 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0199 0.1809 0.0000 0.0331 0.1292 2 0.0000 -0.0000 -0.0041 0.0000 0.0001 3 0.0750 -0.0231 -0.0001 0.0062 0.0198 4 -0.2067 -0.0109 0.0003 0.0428 0.1299 5 -0.0038 -0.0004 -0.0100 0.0001 0.0003 6 0.0007 -0.0019 0.0375 0.0014 0.0042 7 -0.0317 -0.1193 -0.0005 0.0152 0.0450 8 0.0007 -0.0004 -0.0011 0.0000 0.0000 9 -0.0005 0.0000 0.0018 0.0000 0.0000 10 0.3470 0.0998 -0.0000 0.1304 0.3750 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.0004 0.0001 1.0179 2 -0.2577 0.6466 0.0000 3 0.0003 0.0001 0.3326 4 0.0025 -0.0009 0.4399 5 -0.1505 0.0745 0.0083 6 0.0183 0.2162 0.0038 7 0.0010 -0.0042 0.4355 8 0.0539 -0.1604 -0.0001 9 0.8907 -0.1037 0.0011 10 0.0016 0.0011 -0.8642 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.2055 -0.0044 0.0116 0.2320 0.0004 -0.0000 2 -0.0001 0.0002 0.0000 -0.0002 -0.0283 -0.0164 3 0.1796 -0.0859 -0.0323 -0.2799 -0.0004 0.0003 4 0.5230 -0.2722 -0.0411 0.3372 0.0000 0.0008 5 0.0083 -0.0043 -0.0009 0.0061 -0.0234 -0.0570 6 -0.0038 0.0051 -0.0020 0.0054 -0.1040 0.0138 7 -0.1825 0.2275 -0.0572 0.2411 0.0032 0.0000 8 -0.0006 0.0014 -0.0004 0.0012 -0.0342 -0.0591 9 -0.0010 0.0003 0.0002 -0.0011 0.0207 0.0520 10 0.9105 -0.2542 0.0492 0.5239 -0.0000 0.0008 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0245 0.0572 0.1810 0.0875 90.00 2 -0.0611 -0.0124 -0.0667 -0.0467 90.00 3 -0.0255 -0.0260 0.0146 -0.0123 90.00 4 0.4161 -1.0384 -0.5574 -0.3932 90.23 5 -0.2890 1.2376 0.5428 0.4972 75.05 6 -0.4351 -0.0569 -0.3377 -0.2766 91.85 7 0.8722 -0.1931 0.1435 0.2742 89.72 8 0.0688 -0.0035 0.2364 0.1006 90.00 9 -0.0022 -0.6935 -0.6241 -0.4399 104.60 10 0.1909 1.3266 0.5799 0.6991 89.87 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 -0.0322 0.1051 0.1449 0.0726 2 -0.0204 -0.1170 -0.0002 -0.0459 3 0.0732 -0.0064 -0.1086 -0.0140 4 -1.6729 0.0314 0.3923 -0.4164 5 1.8611 -0.0881 -0.1729 0.5334 6 0.0421 -1.3227 0.5271 -0.2512 7 -0.0946 1.5780 -0.8033 0.2267 8 0.1242 0.1755 0.0003 0.1000 9 -1.2822 -0.0173 0.0103 -0.4298 10 1.6954 0.3460 0.2585 0.7666 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0025 -0.1920 -0.0000 0.1945 0.1297 2 -0.0000 -0.0000 -0.0001 0.0001 0.0000 3 -0.0275 -0.0026 -0.0000 0.0300 0.0200 4 -0.1954 -0.0006 -0.0000 0.1960 0.1307 5 -0.0001 -0.0000 -0.0003 0.0004 0.0002 6 -0.0000 -0.0000 -0.0073 0.0073 0.0049 7 -0.0044 -0.0636 -0.0000 0.0680 0.0453 8 -0.0000 -0.0000 -0.0000 0.0000 0.0000 9 -0.0000 -0.0000 -0.0000 0.0000 0.0000 10 -0.5229 -0.0438 -0.0000 0.5667 0.3778 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 4.6489 eV 266.69 nm f=0.1302 =0.000 51 -> 52 0.68850 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -680.469471377 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 4.9654 eV 249.70 nm f=0.0000 =0.000 47 -> 52 0.16787 50 -> 52 0.67236 Excited State 3: Singlet-A 5.6494 eV 219.46 nm f=0.0203 =0.000 48 -> 52 0.19048 49 -> 52 0.52954 51 -> 53 0.30801 51 -> 54 -0.27680 Excited State 4: Singlet-A 5.9819 eV 207.27 nm f=0.1314 =0.000 48 -> 52 0.27904 49 -> 52 -0.39851 51 -> 53 0.49449 Excited State 5: Singlet-A 5.9959 eV 206.78 nm f=0.0002 =0.000 46 -> 52 0.25928 47 -> 52 0.63721 50 -> 52 -0.13972 Excited State 6: Singlet-A 6.1013 eV 203.21 nm f=0.0057 =0.000 51 -> 55 0.67779 51 -> 56 -0.14984 Excited State 7: Singlet-A 6.1453 eV 201.75 nm f=0.0457 =0.000 48 -> 52 -0.28706 49 -> 52 0.18437 51 -> 53 0.32374 51 -> 54 0.51035 Excited State 8: Singlet-A 6.1625 eV 201.19 nm f=0.0000 =0.000 46 -> 52 0.60505 47 -> 52 -0.23420 50 -> 52 0.12926 50 -> 53 0.17752 51 -> 55 0.10449 Excited State 9: Singlet-A 6.2497 eV 198.38 nm f=0.0000 =0.000 46 -> 52 -0.17737 47 -> 53 -0.34110 50 -> 53 0.58496 Excited State 10: Singlet-A 6.3072 eV 196.58 nm f=0.3806 =0.000 48 -> 52 0.53141 49 -> 52 0.12302 51 -> 53 -0.19054 51 -> 54 0.37812 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jul 15 08:53:12 2026, MaxMem= 13421772800 cpu: 10454.4 elap: 418.2 (Enter /opt/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10466 -19.10009 -14.40408 -14.38076 -14.37422 Alpha occ. eigenvalues -- -14.32412 -10.31333 -10.29420 -10.25716 -10.25658 Alpha occ. eigenvalues -- -10.23378 -10.21717 -10.21072 -10.19977 -1.08011 Alpha occ. eigenvalues -- -1.05518 -1.04547 -0.97855 -0.94156 -0.91172 Alpha occ. eigenvalues -- -0.80120 -0.74604 -0.73735 -0.71642 -0.66265 Alpha occ. eigenvalues -- -0.64816 -0.60896 -0.58941 -0.54027 -0.51520 Alpha occ. eigenvalues -- -0.51485 -0.48857 -0.48661 -0.46052 -0.45952 Alpha occ. eigenvalues -- -0.45937 -0.44290 -0.43478 -0.42994 -0.42846 Alpha occ. eigenvalues -- -0.40698 -0.39875 -0.39647 -0.39445 -0.33435 Alpha occ. eigenvalues -- -0.31395 -0.29728 -0.29203 -0.27695 -0.27099 Alpha occ. eigenvalues -- -0.23042 Alpha virt. eigenvalues -- -0.04298 0.01090 0.02104 0.02520 0.03832 Alpha virt. eigenvalues -- 0.05576 0.06549 0.07628 0.07988 0.09345 Alpha virt. eigenvalues -- 0.09849 0.10722 0.11690 0.11782 0.12452 Alpha virt. eigenvalues -- 0.12797 0.13091 0.14269 0.15187 0.15948 Alpha virt. eigenvalues -- 0.17257 0.17370 0.17442 0.19139 0.19279 Alpha virt. eigenvalues -- 0.19461 0.21711 0.22663 0.23972 0.24491 Alpha virt. eigenvalues -- 0.24503 0.24818 0.25735 0.26412 0.28022 Alpha virt. eigenvalues -- 0.28724 0.29085 0.29430 0.31612 0.32234 Alpha virt. eigenvalues -- 0.33619 0.33924 0.34523 0.34978 0.36288 Alpha virt. eigenvalues -- 0.37518 0.38166 0.38792 0.40269 0.40710 Alpha virt. eigenvalues -- 0.42013 0.43334 0.43421 0.43650 0.44740 Alpha virt. eigenvalues -- 0.45602 0.45940 0.46168 0.47075 0.47330 Alpha virt. eigenvalues -- 0.47572 0.47889 0.47975 0.49658 0.51075 Alpha virt. eigenvalues -- 0.51580 0.51849 0.52687 0.53509 0.53966 Alpha virt. eigenvalues -- 0.55500 0.56218 0.56388 0.58380 0.58501 Alpha virt. eigenvalues -- 0.58714 0.60160 0.60429 0.60824 0.61606 Alpha virt. eigenvalues -- 0.62606 0.64013 0.66193 0.67484 0.69114 Alpha virt. eigenvalues -- 0.69612 0.72070 0.72385 0.73447 0.74142 Alpha virt. eigenvalues -- 0.75731 0.76478 0.77195 0.77628 0.78373 Alpha virt. eigenvalues -- 0.80196 0.82186 0.82518 0.84359 0.87162 Alpha virt. eigenvalues -- 0.87385 0.88367 0.90646 0.92208 0.92827 Alpha virt. eigenvalues -- 0.93178 0.94101 0.94283 0.96408 0.96948 Alpha virt. eigenvalues -- 0.99657 1.00354 1.02677 1.04362 1.04661 Alpha virt. eigenvalues -- 1.04986 1.06204 1.07888 1.08852 1.09542 Alpha virt. eigenvalues -- 1.11243 1.14916 1.17252 1.18939 1.19606 Alpha virt. eigenvalues -- 1.20077 1.20552 1.24811 1.28403 1.32464 Alpha virt. eigenvalues -- 1.33424 1.33728 1.34349 1.36350 1.36529 Alpha virt. eigenvalues -- 1.40062 1.41615 1.42159 1.42521 1.43713 Alpha virt. eigenvalues -- 1.45192 1.46994 1.49379 1.49577 1.49692 Alpha virt. eigenvalues -- 1.51277 1.51501 1.51752 1.51867 1.52519 Alpha virt. eigenvalues -- 1.52790 1.53204 1.54335 1.56420 1.56801 Alpha virt. eigenvalues -- 1.57482 1.57566 1.59660 1.60943 1.60962 Alpha virt. eigenvalues -- 1.62255 1.62306 1.63682 1.66824 1.68404 Alpha virt. eigenvalues -- 1.69400 1.70760 1.71158 1.72201 1.73886 Alpha virt. eigenvalues -- 1.74730 1.76311 1.78370 1.79428 1.80581 Alpha virt. eigenvalues -- 1.82279 1.84451 1.89665 1.92467 1.93815 Alpha virt. eigenvalues -- 1.94410 1.95628 1.96971 1.97439 1.99222 Alpha virt. eigenvalues -- 2.00484 2.01747 2.02747 2.03852 2.04991 Alpha virt. eigenvalues -- 2.06451 2.06582 2.07922 2.09032 2.10556 Alpha virt. eigenvalues -- 2.13006 2.14605 2.16254 2.17430 2.18001 Alpha virt. eigenvalues -- 2.21011 2.22458 2.24001 2.24241 2.24576 Alpha virt. eigenvalues -- 2.26415 2.27199 2.28778 2.29460 2.31497 Alpha virt. eigenvalues -- 2.32166 2.32837 2.34700 2.36660 2.37241 Alpha virt. eigenvalues -- 2.38548 2.39667 2.40712 2.44042 2.44293 Alpha virt. eigenvalues -- 2.46249 2.47606 2.48735 2.49778 2.50738 Alpha virt. eigenvalues -- 2.51171 2.52779 2.53678 2.55045 2.55402 Alpha virt. eigenvalues -- 2.58175 2.59937 2.61438 2.64304 2.65314 Alpha virt. eigenvalues -- 2.66133 2.67318 2.70002 2.71202 2.72053 Alpha virt. eigenvalues -- 2.74211 2.76346 2.79141 2.79385 2.84252 Alpha virt. eigenvalues -- 2.85105 2.85871 2.87467 2.89874 2.90893 Alpha virt. eigenvalues -- 2.92573 2.93146 2.94273 2.94873 2.95535 Alpha virt. eigenvalues -- 2.96895 2.97240 2.97339 2.98805 3.01017 Alpha virt. eigenvalues -- 3.02879 3.03509 3.04738 3.06985 3.09033 Alpha virt. eigenvalues -- 3.09199 3.09542 3.09836 3.11193 3.12677 Alpha virt. eigenvalues -- 3.13575 3.15155 3.15406 3.16886 3.18079 Alpha virt. eigenvalues -- 3.19515 3.22800 3.23499 3.23753 3.24372 Alpha virt. eigenvalues -- 3.26239 3.26335 3.27823 3.28332 3.29728 Alpha virt. eigenvalues -- 3.31828 3.31881 3.32589 3.33494 3.34769 Alpha virt. eigenvalues -- 3.34884 3.37429 3.37915 3.38870 3.40325 Alpha virt. eigenvalues -- 3.40856 3.41961 3.43119 3.44171 3.45247 Alpha virt. eigenvalues -- 3.46820 3.48018 3.50145 3.51918 3.52568 Alpha virt. eigenvalues -- 3.53869 3.55503 3.56473 3.56801 3.58282 Alpha virt. eigenvalues -- 3.59148 3.59873 3.61317 3.63894 3.66884 Alpha virt. eigenvalues -- 3.69553 3.70710 3.71718 3.74220 3.75215 Alpha virt. eigenvalues -- 3.78972 3.82281 3.82777 3.85800 3.88388 Alpha virt. eigenvalues -- 3.90783 3.92585 3.96077 4.02093 4.03599 Alpha virt. eigenvalues -- 4.04975 4.08457 4.10964 4.13074 4.16371 Alpha virt. eigenvalues -- 4.17897 4.18829 4.21042 4.23836 4.25850 Alpha virt. eigenvalues -- 4.26868 4.28207 4.31668 4.33747 4.36622 Alpha virt. eigenvalues -- 4.37004 4.39374 4.43548 4.43966 4.46445 Alpha virt. eigenvalues -- 4.48230 4.50654 4.54133 4.63585 4.64783 Alpha virt. eigenvalues -- 4.66428 4.70242 4.73797 4.76028 4.79584 Alpha virt. eigenvalues -- 4.81275 4.86168 4.88862 4.90077 4.91025 Alpha virt. eigenvalues -- 4.91652 4.99724 5.01204 5.03905 5.04029 Alpha virt. eigenvalues -- 5.05541 5.07218 5.08168 5.10387 5.13443 Alpha virt. eigenvalues -- 5.14287 5.14709 5.17185 5.18452 5.18560 Alpha virt. eigenvalues -- 5.20722 5.22770 5.24032 5.24475 5.24767 Alpha virt. eigenvalues -- 5.29614 5.34801 5.35346 5.36832 5.39575 Alpha virt. eigenvalues -- 5.42790 5.45051 5.45384 5.48211 5.50984 Alpha virt. eigenvalues -- 5.56291 5.57933 5.64025 5.64213 5.64780 Alpha virt. eigenvalues -- 5.70684 5.74103 5.74484 5.77290 5.79592 Alpha virt. eigenvalues -- 5.80532 5.88554 5.93931 5.99258 6.03622 Alpha virt. eigenvalues -- 6.10374 6.15743 6.20433 6.27010 6.32515 Alpha virt. eigenvalues -- 6.38045 6.39654 6.40539 6.49416 6.62914 Alpha virt. eigenvalues -- 6.68538 6.77649 6.81898 6.82316 7.05304 Alpha virt. eigenvalues -- 7.09075 7.10596 7.16980 7.28652 22.42038 Alpha virt. eigenvalues -- 22.43496 22.46589 22.76467 23.13811 23.31973 Alpha virt. eigenvalues -- 23.49079 23.69184 32.35034 32.85640 32.91836 Alpha virt. eigenvalues -- 33.06242 43.96127 43.98140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.554840 0.394089 -0.078375 0.438086 -0.136894 -0.024259 2 C 0.394089 4.540894 0.390574 -0.058762 0.000392 -0.097552 3 N -0.078375 0.390574 6.406572 -0.011511 -0.067104 0.435139 4 C 0.438086 -0.058762 -0.011511 4.695417 0.091469 -0.007356 5 C -0.136894 0.000392 -0.067104 0.091469 5.693772 0.486097 6 C -0.024259 -0.097552 0.435139 -0.007356 0.486097 4.824590 7 N 0.001392 0.001010 0.003201 -0.045653 0.410648 -0.093628 8 C -0.001322 -0.001858 0.010305 -0.002583 -0.164211 -0.149372 9 N 0.000698 -0.000298 -0.058834 0.014551 -0.073104 0.493294 10 C 0.006951 -0.053950 0.275286 0.000446 0.005553 -0.061706 11 O -0.104778 0.688645 -0.110212 0.000254 0.000367 -0.001949 12 O -0.104785 -0.003331 0.000581 0.718914 -0.126962 0.001470 13 C 0.000751 -0.000193 -0.000191 -0.000512 -0.058253 0.007302 14 C 0.266523 -0.057799 0.005969 -0.051018 -0.001930 0.000388 15 H 0.000011 0.000000 -0.000097 -0.000052 0.010026 0.004964 16 H -0.000055 -0.010415 -0.037254 -0.000092 0.000390 0.006420 17 H 0.000210 0.010620 -0.026948 -0.000120 0.000951 -0.026414 18 H -0.000054 -0.010428 -0.037213 -0.000104 0.000389 0.006424 19 H -0.000032 -0.000016 -0.000042 -0.001009 -0.003075 -0.000569 20 H -0.000031 -0.000015 -0.000042 -0.001124 -0.003298 -0.000501 21 H 0.000088 0.000022 0.000015 0.001517 0.005984 0.000818 22 H -0.035287 -0.010901 -0.000270 0.004944 0.000745 0.000005 23 H -0.035318 -0.010805 -0.000272 0.004857 0.000736 0.000002 24 H -0.032359 0.009627 0.000182 -0.023039 0.004409 -0.000022 7 8 9 10 11 12 1 N 0.001392 -0.001322 0.000698 0.006951 -0.104778 -0.104785 2 C 0.001010 -0.001858 -0.000298 -0.053950 0.688645 -0.003331 3 N 0.003201 0.010305 -0.058834 0.275286 -0.110212 0.000581 4 C -0.045653 -0.002583 0.014551 0.000446 0.000254 0.718914 5 C 0.410648 -0.164211 -0.073104 0.005553 0.000367 -0.126962 6 C -0.093628 -0.149372 0.493294 -0.061706 -0.001949 0.001470 7 N 6.292804 0.461866 -0.113745 -0.000663 -0.000011 -0.004495 8 C 0.461866 4.891849 0.563086 -0.001055 -0.000029 -0.001755 9 N -0.113745 0.563086 6.496297 -0.012868 -0.000285 -0.000331 10 C -0.000663 -0.001055 -0.012868 4.867020 0.009069 0.000058 11 O -0.000011 -0.000029 -0.000285 0.009069 7.871867 -0.000258 12 O -0.004495 -0.001755 -0.000331 0.000058 -0.000258 7.880233 13 C 0.288473 -0.042560 0.002894 0.000044 0.000000 0.008597 14 C -0.000228 0.000062 0.000101 -0.000964 0.000856 -0.019274 15 H -0.044523 0.415417 -0.024202 0.000004 -0.000000 -0.000026 16 H 0.000018 -0.000004 0.000549 0.406618 0.003692 -0.000001 17 H 0.000341 -0.000341 0.015510 0.409919 0.002063 0.000003 18 H 0.000019 -0.000004 0.000549 0.406578 0.003712 -0.000001 19 H -0.037615 0.001612 -0.000077 -0.000001 0.000000 0.002012 20 H -0.037455 0.001708 -0.000090 -0.000001 0.000000 0.002168 21 H -0.028607 -0.010890 0.000505 -0.000000 0.000000 0.001446 22 H 0.000008 -0.000004 0.000001 -0.000063 0.003572 0.000890 23 H 0.000009 -0.000004 0.000001 -0.000063 0.003524 0.000886 24 H -0.000004 0.000034 0.000013 -0.000013 0.001866 0.020181 13 14 15 16 17 18 1 N 0.000751 0.266523 0.000011 -0.000055 0.000210 -0.000054 2 C -0.000193 -0.057799 0.000000 -0.010415 0.010620 -0.010428 3 N -0.000191 0.005969 -0.000097 -0.037254 -0.026948 -0.037213 4 C -0.000512 -0.051018 -0.000052 -0.000092 -0.000120 -0.000104 5 C -0.058253 -0.001930 0.010026 0.000390 0.000951 0.000389 6 C 0.007302 0.000388 0.004964 0.006420 -0.026414 0.006424 7 N 0.288473 -0.000228 -0.044523 0.000018 0.000341 0.000019 8 C -0.042560 0.000062 0.415417 -0.000004 -0.000341 -0.000004 9 N 0.002894 0.000101 -0.024202 0.000549 0.015510 0.000549 10 C 0.000044 -0.000964 0.000004 0.406618 0.409919 0.406578 11 O 0.000000 0.000856 -0.000000 0.003692 0.002063 0.003712 12 O 0.008597 -0.019274 -0.000026 -0.000001 0.000003 -0.000001 13 C 4.835080 0.000015 -0.008105 -0.000001 0.000011 -0.000001 14 C 0.000015 4.888597 -0.000000 -0.000073 0.000007 -0.000071 15 H -0.008105 -0.000000 0.495330 -0.000000 -0.000162 -0.000000 16 H -0.000001 -0.000073 -0.000000 0.557566 -0.024768 -0.034424 17 H 0.000011 0.000007 -0.000162 -0.024768 0.506503 -0.024741 18 H -0.000001 -0.000071 -0.000000 -0.034424 -0.024741 0.557472 19 H 0.413880 -0.000003 0.000172 0.000000 0.000000 -0.000000 20 H 0.414145 -0.000003 0.000167 -0.000000 0.000000 0.000000 21 H 0.383848 -0.000001 0.001749 -0.000000 -0.000001 -0.000000 22 H -0.000003 0.407294 0.000000 0.000048 -0.000001 -0.000023 23 H -0.000003 0.407421 0.000000 -0.000022 -0.000001 0.000048 24 H -0.000055 0.407717 0.000000 -0.000000 -0.000002 -0.000000 19 20 21 22 23 24 1 N -0.000032 -0.000031 0.000088 -0.035287 -0.035318 -0.032359 2 C -0.000016 -0.000015 0.000022 -0.010901 -0.010805 0.009627 3 N -0.000042 -0.000042 0.000015 -0.000270 -0.000272 0.000182 4 C -0.001009 -0.001124 0.001517 0.004944 0.004857 -0.023039 5 C -0.003075 -0.003298 0.005984 0.000745 0.000736 0.004409 6 C -0.000569 -0.000501 0.000818 0.000005 0.000002 -0.000022 7 N -0.037615 -0.037455 -0.028607 0.000008 0.000009 -0.000004 8 C 0.001612 0.001708 -0.010890 -0.000004 -0.000004 0.000034 9 N -0.000077 -0.000090 0.000505 0.000001 0.000001 0.000013 10 C -0.000001 -0.000001 -0.000000 -0.000063 -0.000063 -0.000013 11 O 0.000000 0.000000 0.000000 0.003572 0.003524 0.001866 12 O 0.002012 0.002168 0.001446 0.000890 0.000886 0.020181 13 C 0.413880 0.414145 0.383848 -0.000003 -0.000003 -0.000055 14 C -0.000003 -0.000003 -0.000001 0.407294 0.407421 0.407717 15 H 0.000172 0.000167 0.001749 0.000000 0.000000 0.000000 16 H 0.000000 -0.000000 -0.000000 0.000048 -0.000022 -0.000000 17 H 0.000000 0.000000 -0.000001 -0.000001 -0.000001 -0.000002 18 H -0.000000 0.000000 -0.000000 -0.000023 0.000048 -0.000000 19 H 0.535080 -0.031518 -0.026496 0.000004 -0.000002 0.000001 20 H -0.031518 0.534016 -0.026344 -0.000002 0.000004 0.000001 21 H -0.026496 -0.026344 0.573105 -0.000000 -0.000000 -0.000002 22 H 0.000004 -0.000002 -0.000000 0.557320 -0.032625 -0.024579 23 H -0.000002 0.000004 -0.000000 -0.032625 0.557479 -0.024614 24 H 0.000001 0.000001 -0.000002 -0.024579 -0.024614 0.500108 Mulliken charges: 1 1 N -0.110090 2 C 0.280448 3 N -0.099459 4 C 0.232482 5 C -0.077098 6 C 0.196416 7 N -0.053163 8 C 0.030051 9 N -0.304214 10 C -0.256199 11 O -0.371965 12 O -0.376221 13 C -0.245162 14 C -0.253587 15 H 0.149327 16 H 0.131810 17 H 0.157358 18 H 0.131873 19 H 0.147693 20 H 0.148214 21 H 0.123246 22 H 0.128927 23 H 0.128762 24 H 0.160551 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.110090 2 C 0.280448 3 N -0.099459 4 C 0.232482 5 C -0.077098 6 C 0.196416 7 N -0.053163 8 C 0.179378 9 N -0.304214 10 C 0.164843 11 O -0.371965 12 O -0.376221 13 C 0.173990 14 C 0.164653 Electronic spatial extent (au): = 2542.8475 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8134 Y= 0.8351 Z= -0.0017 Tot= 3.9037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.3843 YY= -86.6100 ZZ= -80.4329 XY= 1.0086 XZ= -0.0033 YZ= 0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4248 YY= -5.8010 ZZ= 0.3762 XY= 1.0086 XZ= -0.0033 YZ= 0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.7310 YYY= 11.7677 ZZZ= -0.0082 XYY= -27.8881 XXY= -11.1418 XXZ= 0.0065 XZZ= -5.6473 YZZ= -4.2899 YYZ= -0.0082 XYZ= 0.0080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1870.7170 YYYY= -1377.6342 ZZZZ= -99.3328 XXXY= 28.7196 XXXZ= 0.0593 YYYX= -15.3837 YYYZ= 0.0119 ZZZX= -0.0489 ZZZY= -0.0048 XXYY= -482.7128 XXZZ= -332.3894 YYZZ= -234.4557 XXYZ= 0.0445 YYXZ= 0.0105 ZZXY= -9.6863 N-N= 9.300043638216D+02 E-N=-3.448143713581D+03 KE= 6.774064857402D+02 Leave Link 601 at Wed Jul 15 08:53:13 2026, MaxMem= 13421772800 cpu: 3.6 elap: 0.2 (Enter /opt/g16/l9999.exe) Electronic transition elements 1 2 3 4 5 1 -0.680469D+03 -0.680458D+03 -0.680433D+03 -0.680420D+03 -0.680420D+03 2 0.460741D+00 0.131144D-02 0.309852D+00 -0.908882D+00 -0.146583D-01 3 0.964730D+00 -0.107685D-02 -0.221770D+00 0.252231D+00 0.251417D-02 4 0.109338D-01 0.159083D-01 -0.357227D-01 0.848966D-01 0.310041D-01 5 -0.769609D-01 -0.334475D-03 -0.633235D-01 0.198512D+00 0.291967D-02 6 -0.164867D+00 0.256860D-03 0.457877D-01 -0.555296D-01 -0.367306D-03 7 -0.200211D-02 -0.408695D-02 0.732762D-02 -0.185194D-01 -0.103001D-01 8 0.822496D-01 0.350355D-01 0.264897D-01 0.333301D-01 0.118630D+00 9 -0.510845D-01 -0.694177D+00 -0.166012D-01 -0.203616D-01 -0.118900D+00 10 0.101326D+01 -0.376412D-01 0.331171D+00 0.438126D+00 -0.725236D-02 11 0.323262D+00 0.492079D-02 -0.192341D-01 0.641652D+00 0.171817D-01 12 -0.122957D+00 -0.385509D-03 0.110108D+00 -0.394166D+00 -0.113528D-01 13 0.123836D-01 -0.446970D-02 -0.294460D-01 -0.377994D-01 -0.266779D-02 14 0.120237D+00 -0.113584D-02 -0.301325D+00 0.265330D-01 0.273096D-02 15 -0.195347D-01 0.316716D-01 -0.159121D-01 -0.541718D-01 0.393066D-01 16 -0.163435D-01 0.655488D-02 0.311567D-01 -0.205910D-01 0.459513D-01 6 7 8 9 10 1 -0.680416D+03 -0.680414D+03 -0.680414D+03 -0.680411D+03 -0.680409D+03 2 -0.153994D-01 -0.301026D+00 0.282740D-02 -0.286726D-02 0.156265D+01 3 0.504509D-03 -0.461096D+00 -0.265920D-02 0.150697D-02 -0.647667D-01 4 -0.194410D+00 0.383383D-02 0.279652D-02 -0.124560D-01 -0.129209D+00 5 0.302089D-02 0.682959D-01 -0.656398D-03 0.598911D-03 -0.359503D+00 6 0.169351D-03 0.102804D+00 0.625363D-03 -0.255937D-03 0.160916D-01 7 0.373864D-01 -0.840004D-03 -0.103979D-02 0.178034D-02 0.298556D-01 8 -0.865288D-01 0.354913D-01 0.745878D-03 -0.806834D+00 -0.714383D-01 9 -0.199029D+00 -0.174788D-01 0.169059D+00 0.381936D+00 0.426114D-01 10 0.856609D-03 0.433710D+00 0.829400D-02 0.855637D-01 -0.860156D+00 11 0.155140D-01 0.673446D-02 0.856553D-02 -0.739856D-02 0.110237D+01 12 0.560406D-02 0.395842D-01 -0.398738D-02 0.507606D-02 -0.451121D+00 13 -0.217069D-01 -0.585601D-01 -0.416726D-02 0.176968D-02 0.542980D-01 14 -0.146631D-02 0.315187D+00 0.264152D-02 -0.215100D-02 0.627417D-01 15 0.926268D-01 0.763379D-02 0.509075D-01 -0.359597D-01 -0.822479D-01 16 -0.458868D-01 -0.196422D-01 0.448734D-01 -0.423909D-01 -0.309549D-01 1\1\GINC-DIRAC\SP\RB3LYP TD-FC\def2TZVP\C8H10N4O2\NORA\15-Jul-2026\0\\ #P TD(NStates=10) B3LYP/def2TZVP Geom=AllCheck Guess=Read\\Caffeine Op timization\\0,1\N,0,1.5331582408,0.6501217021,-0.0563814384\C,0,1.6883 454955,-0.7422231871,-0.1389102331\N,0,0.5383267933,-1.5145687535,-0.0 844931531\C,0,0.3166587835,1.3569773812,0.0777188057\C,0,-0.7992003229 ,0.4652034723,0.1227210532\C,0,-0.6829034625,-0.9050831723,0.044759517 6\N,0,-2.156956258,0.7074983046,0.2452930405\C,0,-2.747797032,-0.50639 02379,0.2323622861\N,0,-1.8920574053,-1.5118050415,0.1126121781\C,0,0. 6740012385,-2.9658520065,-0.1683768804\O,0,2.7879635239,-1.2496692661, -0.2534420226\O,0,0.270977994,2.5762034272,0.143096967\C,0,-2.80949274 38,2.0020640579,0.3617889649\C,0,2.7760407545,1.421624645,-0.118152212 1\H,0,-3.8175798209,-0.6186028735,0.3135556961\H,0,1.1482819235,-3.244 5309399,-1.1084626794\H,0,-0.3209535523,-3.3961698812,-0.1085363157\H, 0,1.2921635719,-3.3325922657,0.6499781628\H,0,-2.5988605643,2.61239246 77,-0.5146259752\H,0,-2.4484257372,2.5296908958,1.2427084806\H,0,-3.88 21043697,1.8382687747,0.4457789824\H,0,3.2933028498,1.2217552504,-1.05 52301565\H,0,3.4333192953,1.1371639529,0.7020493825\H,0,2.5123908044,2 .4712232935,-0.0465124511\\Version=ES64L-G16RevB.01\State=1-A\HF=-680. 6403164\RMSD=6.953e-09\PG=C01 [X(C8H10N4O2)]\\@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 2 hours 58 minutes 24.9 seconds. Elapsed time: 0 days 0 hours 7 minutes 8.3 seconds. File lengths (MBytes): RWF= 1149 Int= 0 D2E= 0 Chk= 89 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 15 08:53:13 2026.