Gaussian 16 4-Aug-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 39 39 80 80 649 (5D, 7F) Aug-CC-pVDZ 111 C1[X(C15H18N4OS)] RB3LYP TD-FC Aug-CC-pVDZ SP # td=(nstates=5) b3lyp/aug-cc-pvdz scrf=(smd,solvent=water) empiricaldispersion=gd3bj geom=check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.25169999999997 AuxInfo=1/0/N:29,32,19,25,26,9,7,11,1,10,5,6,2,3,4,15,16,17,24,18,23/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1/rA:39nC3C3C3C3C3C3C3HC3C3C3HHHN2NNO1CHHHSNCCHHCHHCHHHHHHH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s3s4;s1s4;s4;s17;s19;s19;s19;s2s6;s10;s24;s24;s25;s25;s25;s26;s26;s26;s29;s29;s29;s32;s32;s32;s16;/rC:-3.7502,-1.0123,.1799;-2.422,-.8029,-.0079;-1.9216,.5533,-.1236;-4.2759,1.3288,-.0057;.3666,.0726,.0255;.2457,-1.3339,.0611;1.3809,-2.1119,.2926;1.2919,-3.2005,.319;2.6365,-1.5348,.4766;2.7946,-.1262,.4561;1.6314,.6446,.2209;-4.1728,-2.0101,.2929;3.487,-2.1923,.642;1.6724,1.7311,.193;-.6944,.9729,-.1622;-2.9219,1.5178,-.1785;-4.6684,.0216,.2014;-5.0762,2.2654,-.0281;-6.0953,-.2328,.4029;-6.6692,.0828,-.4799;-6.2352,-1.3068,.5659;-6.4603,.321,1.279;-1.3025,-2.1508,-.3086;4.0202,.4741,.7017;4.1854,1.9136,.5051;5.2356,-.3372,.7533;5.116,2.2003,1.0158;3.3734,2.4387,1.0322;4.2372,2.3779,-.952;5.0678,-1.1858,1.4348;6.0122,.282,1.2252;5.7405,-.8519,-.5964;4.2941,3.4784,-.9917;3.3388,2.0658,-1.5069;5.118,1.9723,-1.4722;6.6167,-1.5038,-.4444;6.0421,-.0237,-1.2552;4.9685,-1.4393,-1.1178;-2.6252,2.4877,-.2686; /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/g16 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/hpearce/job_41748373/Gau-2701490.inp" -scrdir="/scratch/hpearce/job_41748373/" CPU=96,97,98,99,100,101 nprocshared=6 mem=3GB oldchk=tC-DEA-T-like-B3LYP-ccpVDZ-opt-freq-grnd.chk chk=tC-DEA-T-like-TD-B3LYP-smd-H2O-d3bj-aug-ccpVDZ-abs@B3LYP_cc-PVDZ-smd-H2O-d3 # td=(nstates=5) b3lyp/aug-cc-pvdz scrf=(smd,solvent=water) empiricald 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=16,7=10,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,124=41/1,2,3,8 4//1 5/5=2,38=5,53=1/2 8/6=1,10=1,108=5/1 9/41=5,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Title Card Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "tC-DEA-T-like-TD-B3LYP-smd-H2O-d3bj-aug-ccpVDZ-abs@B3LYP_cc-PVDZ-smd-H2O-d3bj.chk" Charge = 0 Multiplicity = 1 691 A 649 A 1139 691 1755.3308603915 39 1.00e+00 60 F 0.000000 1.357690 0.000000 2.426278 1.450143 0.000000 2.406574 2.825125 2.481558 0.000000 4.260190 2.922995 2.342937 4.809612 0.000000 4.010648 2.720931 2.879735 5.247848 1.412090 0.000000 5.248824 4.033061 4.264131 6.627743 2.423215 1.395511 0.000000 5.498278 4.432672 4.961206 7.184794 3.413994 2.155298 1.092550 0.000000 6.414969 5.134109 5.049468 7.497676 2.817753 2.434939 1.394104 2.146448 0.000000 6.610340 5.280746 4.800074 7.233460 2.473893 2.848052 2.443041 3.424655 1.417631 0.000000 5.631046 4.310149 3.570840 5.951118 1.401792 2.420723 2.768767 3.861284 2.413612 1.415108 0.000000 1.089441 2.147780 3.436824 3.353807 5.001491 4.475950 5.554578 5.592918 6.828329 7.219425 6.382826 0.000000 7.347316 6.104801 6.113684 8.548701 3.904656 3.402936 2.136398 2.437010 1.087602 2.186938 3.415905 7.669846 0.000000 6.077137 4.819315 3.795362 5.965244 2.117537 3.383351 3.855341 4.947875 3.417060 2.185892 1.087664 6.940650 4.345954 0.000000 3.660114 2.482355 1.297612 3.602602 1.404115 2.501007 3.745611 4.646982 4.218022 3.709895 2.379840 4.604856 5.305554 2.510507 0.000000 2.686276 2.380078 1.390652 1.378051 3.597858 4.268892 5.648942 6.345576 6.375244 5.981962 4.653412 3.772665 7.450607 4.614226 2.293253 0.000000 1.382912 2.402095 2.816598 1.380511 5.038383 5.099612 6.415159 6.776551 7.474001 7.468865 6.330576 2.093245 8.462032 6.567269 4.102495 2.330984 0.000000 3.541908 4.057116 3.590583 1.232179 5.868245 6.425464 7.807587 8.399448 8.612996 8.240444 6.905175 4.381710 9.677246 6.773394 4.570493 2.285345 2.292140 0.000000 2.481264 3.739903 4.279533 2.432186 6.480110 6.444985 7.709496 7.961500 8.828667 8.890701 7.778442 2.620496 9.783476 8.014863 5.562635 3.670563 1.463284 2.732263 0.000000 3.186695 4.364195 4.784116 2.739551 7.053962 7.079283 8.379592 8.648608 9.493604 9.512302 8.349041 3.348103 10.468186 8.529500 6.049134 4.023991 2.114458 2.739583 1.099229 0.000000 2.531985 3.888946 4.747880 3.333485 6.766022 6.500646 7.663411 7.765635 8.875131 9.107359 8.112360 2.196092 9.762723 8.479317 6.035598 4.417119 2.086228 3.802256 1.095329 1.792536 0.000000 3.214068 4.384886 4.756137 2.727189 6.945508 7.013780 8.269003 8.568545 9.318834 9.302209 8.166998 3.411600 10.279631 8.325216 5.978973 4.009624 2.112279 2.721227 1.098792 1.787118 1.791321 0.000000 2.743377 1.777780 2.780197 4.587020 2.800187 1.789169 2.750195 2.868264 4.063506 4.633622 4.086856 2.935975 4.883100 4.916425 3.185762 4.012251 4.038404 5.815746 5.211114 5.815490 5.080221 5.935745 0.000000 7.928536 6.605785 5.999413 8.370006 3.737290 4.233912 3.717655 4.592690 2.449719 1.386641 2.442698 8.571073 2.719858 2.711269 4.818959 7.075085 8.714810 9.299852 10.144574 10.761654 10.409816 10.497552 6.020176 0.000000 8.464092 7.162411 6.288212 8.496879 4.266441 5.124864 4.910707 5.878833 3.780393 2.469281 2.866038 9.235749 4.167107 2.538856 5.014199 7.151042 9.058831 9.283657 10.502843 11.051899 10.907064 10.791974 6.877410 1.462190 0.000000 9.029409 7.709436 7.265541 9.686132 4.940129 5.135333 4.268607 4.892852 2.875110 2.468064 3.773309 9.567041 2.551796 4.157903 6.141597 8.417488 9.925911 10.663904 11.336800 11.975904 11.513276 11.726234 6.867630 1.462201 2.496088 0.000000 9.467293 8.178538 7.317055 9.487433 5.297606 6.092730 5.750568 6.654126 4.515475 3.333844 3.898036 10.224033 4.699789 3.571476 6.054290 8.154740 10.057109 10.245790 11.488619 12.066982 11.889175 11.730836 7.866608 2.068581 1.099561 2.553771 0.000000 7.961301 6.721357 5.738322 7.798814 3.956390 4.995802 5.022486 6.053265 4.079312 2.691774 2.629033 8.791078 4.648799 2.024435 4.485739 6.476461 8.438261 8.517696 9.858449 10.425492 10.323386 10.062211 6.687745 2.094584 1.101326 3.354266 1.758913 0.000000 8.750670 7.440040 6.476668 8.629606 4.609959 5.543986 5.464985 6.434970 4.462351 3.214714 3.342251 9.567252 4.898021 2.882313 5.188304 7.251969 9.284047 9.359866 10.743012 11.155305 11.205071 11.119619 7.184158 2.531050 1.530201 3.358067 2.162446 2.164962 0.000000 8.908551 7.637059 7.369189 9.782811 5.066637 5.016093 3.969320 4.422765 2.636471 2.692219 4.078347 9.347233 2.034788 4.645348 6.357119 8.587620 9.888029 10.814474 11.251090 11.959620 11.336987 11.627206 6.674682 2.095323 3.354027 1.101309 3.412288 4.021253 4.368893 0.000000 9.903197 8.592634 8.052245 10.414252 5.775462 6.100706 5.296215 5.935503 3.905971 3.333323 4.509072 10.481248 3.583176 4.690316 6.883332 9.127734 10.732769 11.333962 12.146299 12.797088 12.367647 12.472716 7.859807 2.068570 2.552986 1.099605 2.127594 3.413477 3.504778 1.758008 0.000000 9.523789 8.183839 7.804260 10.268089 5.488183 5.554921 4.624309 5.113087 3.354454 3.211343 4.448875 10.020245 2.899805 4.883096 6.702707 8.990406 10.475954 11.271337 11.894032 12.445426 12.040603 12.399723 7.167586 2.530371 3.358529 1.530266 3.507858 4.368503 3.580225 2.165654 2.162835 0.000000 9.287134 8.025202 6.924298 8.890394 5.297143 6.376202 6.433333 7.439002 5.480496 4.163849 4.073229 10.171632 5.956279 3.366002 5.643642 7.521717 9.679920 9.497575 11.120154 11.488559 11.670131 11.436070 7.967259 3.459508 2.168145 4.299995 2.517763 2.454556 1.102673 5.314291 4.252414 4.582548 0.000000 7.910384 6.607812 5.645653 7.796205 3.892945 4.856282 4.952251 5.937808 4.170371 2.992391 2.814344 8.733596 4.771943 2.403875 4.389658 6.423477 8.438764 8.546309 9.896088 10.254124 10.360160 10.335768 6.384166 2.806380 2.188204 3.805398 3.088823 2.566610 1.101151 4.713454 4.218237 3.887211 1.781455 0.000000 9.501690 8.166820 7.306732 9.529429 5.331725 6.084442 5.810415 6.678683 4.717539 3.676938 4.097036 10.261224 4.947124 3.834431 6.041368 8.155943 10.118290 10.300151 11.580815 11.978831 11.991723 12.014676 7.718596 2.859244 2.186961 3.209432 2.498411 3.087548 1.100343 4.292698 3.306434 3.021718 1.782643 1.781974 0.000000 10.397356 9.076350 8.788507 11.263484 6.462933 6.393262 5.322300 5.640465 4.085460 4.161380 5.469166 10.826492 3.383734 5.942818 7.724368 10.009292 11.406075 12.292515 12.803455 13.380390 12.893096 13.315736 7.946792 3.459383 4.300156 2.168627 4.254916 5.314390 4.581193 2.455944 2.518322 1.102647 5.524146 4.961456 3.922510 0.000000 9.946201 8.590934 8.064411 10.481068 5.818994 6.086642 5.336973 5.927426 4.108591 3.672223 4.698946 10.520754 3.851116 4.926557 6.896974 9.159093 10.809238 11.417700 12.251921 12.735405 12.477819 12.761342 7.704831 2.857476 3.209222 2.186973 3.310753 4.291578 3.019471 3.088062 2.499310 1.100401 3.922941 3.425994 2.210252 1.782784 0.000000 8.825113 7.500419 7.241029 9.713839 4.976947 4.868812 3.913124 4.322432 2.826505 2.987799 4.155822 9.267081 2.420524 4.757480 6.228965 8.478497 9.835896 10.761467 11.232790 11.754163 11.330310 11.809360 6.362931 2.805451 3.806378 2.187907 4.221371 4.712257 3.890108 2.567052 3.088928 1.101249 4.965272 3.884963 3.433187 1.781640 1.781948 0.000000 3.703639 3.307186 2.063540 2.033986 3.856215 4.791203 6.125364 6.931456 6.664981 6.060704 4.664250 4.789619 7.751795 4.388056 2.456427 1.018256 3.236906 2.472824 4.460207 4.709793 5.303509 4.668816 4.823595 7.011253 6.878409 8.415271 7.852302 6.138227 6.897253 8.693597 9.038880 9.013641 7.027206 6.105784 7.853080 10.068578 9.077612 8.591081 0.000000 C15H18N4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.25169999999997 AuxInfo=1/0/N:29,32,19,25,26,9,7,11,1,10,5,6,2,3,4,15,16,17,24,18,23/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1/rA:39nC3C3C3C3C3C3C3HC3C3C3HHHN2NNO1CHHHSNCCHHCHHCHHHHHHH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s3s4;s1s4;s4;s17;s19;s19;s19;s2s6;s10;s24;s24;s25;s25;s25;s26;s26;s26;s29;s29;s29;s32;s32;s32;s16;/rC:3.7371,-1.0391,-.0796;2.4104,-.8134,.1002;1.918,.5495,.1528;4.2765,1.3051,-.0054;-.3732,.0756,.0303;-.2604,-1.3316,.0607;-1.4004,-2.1131,-.1321;-1.3177,-3.2022,-.1074;-2.6531,-1.5381,-.341;-2.8031,-.1291,-.3866;-1.635,.6451,-.1898;4.1537,-2.0435,-.1463;-3.5076,-2.1977,-.4739;-1.6698,1.732,-.213;.6933,.9777,.1736;2.9239,1.5098,.1606;4.6611,-.0127,-.1513;5.0822,2.2371,-.0283;6.0861,-.2845,-.343;6.6635,.069,.523;6.2196,-1.3658,-.4555;6.4527,.2253,-1.2447;1.2839,-2.1392,.4659;-4.0257,.466,-.6581;-4.1823,1.9141,-.5292;-5.2458,-.3398,-.6695;-5.1123,2.1818,-1.0513;-3.3684,2.4091,-1.0818;-4.2287,2.4467,.9045;-5.0841,-1.2205,-1.3106;-6.0198,.261,-1.1687;-5.7511,-.7875,.7038;-4.2793,3.5482,.8924;-3.331,2.1559,1.472;-5.1108,2.0712,1.4446;-6.6313,-1.4407,.584;-6.0467,.0725,1.3233;-4.9814,-1.3541,1.2509;2.6329,2.4846,.2054; 0.7402061 0.1281041 0.1121533 15 -1275.10773348 1 Singlet-A 2.8014 442.58 0.0830 0.000 80 81 0.69998 -1275.00478430 2 Singlet-A 3.4328 361.18 0.0057 0.000 79 81 0.13040 80 82 0.67652 3 Singlet-A 3.6685 337.97 0.2286 0.000 79 81 0.64821 80 82 -0.14223 80 83 0.20481 4 Singlet-A 3.9522 313.71 0.3561 0.000 79 81 -0.22370 79 82 -0.19853 80 83 0.61667 5 Singlet-A 4.0836 303.62 0.0055 0.000 80 84 0.65294 80 85 -0.16821 80 87 0.10090 PT19002.100S Mon Aug 4 19:03:18 2025 -88.90590 -19.13927 -14.40094 -14.39015 -14.34117 -14.32537 -10.33970 -10.28893 -10.25021 -10.23310 -10.22755 -10.22719 -10.22083 -10.21166 -10.20667 -10.20652 -10.19233 -10.17941 -10.17740 -10.16779 -10.16768 -7.96541 -5.92969 -5.92599 -5.91977 -1.08465 -0.99953 -0.97036 -0.94592 -0.91879 -0.84705 -0.83306 -0.77524 -0.76539 -0.75058 -0.73614 -0.71874 -0.69838 -0.67376 -0.65418 -0.62868 -0.61833 -0.59506 -0.57403 -0.56856 -0.54353 -0.52088 -0.49957 -0.49575 -0.48859 -0.47977 -0.46782 -0.45222 -0.44578 -0.43923 -0.43368 -0.43258 -0.42535 -0.41803 -0.40977 -0.40820 -0.40433 -0.38753 -0.38026 -0.37533 -0.36906 -0.36348 -0.35840 -0.34754 -0.34602 -0.34186 -0.32267 -0.31760 -0.30555 -0.30149 -0.28209 -0.27781 -0.24205 -0.21103 -0.17859 -0.05553 -0.02630 -0.01025 -0.00528 -0.00110 0.00582 0.01068 0.01234 0.01280 0.01678 0.02519 0.02717 0.03064 0.03173 0.03463 0.03722 0.04120 0.04328 0.04661 0.05214 0.05561 0.05766 0.06093 0.06693 0.06870 0.07048 0.07773 0.07873 0.08060 0.08257 0.08571 0.08684 0.09097 0.09357 0.09793 0.10031 0.10238 0.10493 0.10663 0.10826 0.10899 0.11207 0.11570 0.11669 0.11787 0.12079 0.12272 0.12364 0.12644 0.12920 0.13043 0.13402 0.13688 0.13824 0.14100 0.14174 0.14425 0.14613 0.14837 0.15202 0.15678 0.15799 0.16092 0.16361 0.16769 0.16970 0.17242 0.17430 0.17530 0.17900 0.17985 0.18430 0.18593 0.19079 0.19268 0.19670 0.19875 0.20239 0.20478 0.20779 0.21010 0.21317 0.21399 0.21562 0.21822 0.22288 0.22525 0.22834 0.23057 0.23602 0.23774 0.24071 0.24451 0.24504 0.24772 0.24937 0.25112 0.25535 0.25822 0.25972 0.26189 0.26454 0.26542 0.26850 0.27034 0.27407 0.27886 0.27924 0.28098 0.28387 0.28558 0.29188 0.29385 0.29539 0.30284 0.30431 0.30656 0.30942 0.31194 0.31583 0.32011 0.32283 0.32623 0.32741 0.32942 0.33226 0.33447 0.33901 0.34219 0.34598 0.34893 0.35317 0.35568 0.35676 0.36104 0.36224 0.36740 0.36833 0.37127 0.37251 0.37503 0.37930 0.38418 0.38541 0.39271 0.39491 0.39824 0.40045 0.40545 0.40823 0.41477 0.41539 0.42113 0.42289 0.42786 0.43486 0.43950 0.44036 0.44273 0.44600 0.44786 0.45334 0.45515 0.45987 0.46422 0.46695 0.46994 0.47251 0.47529 0.47843 0.48480 0.48792 0.49071 0.49338 0.49680 0.50190 0.50802 0.51065 0.51320 0.51477 0.52292 0.52775 0.53089 0.53132 0.53366 0.53814 0.54262 0.54416 0.54647 0.54748 0.55616 0.55763 0.55883 0.56065 0.56704 0.57054 0.57180 0.57621 0.57991 0.58276 0.58642 0.58851 0.59086 0.60163 0.60344 0.60576 0.61121 0.61247 0.61695 0.62131 0.62447 0.62674 0.62927 0.63551 0.63764 0.63935 0.64746 0.65017 0.65380 0.65552 0.65709 0.65948 0.66393 0.66683 0.66838 0.67349 0.67871 0.68017 0.68296 0.69013 0.69301 0.69912 0.70017 0.70368 0.70752 0.71119 0.71544 0.71597 0.72219 0.72384 0.72699 0.73115 0.73251 0.73841 0.73910 0.74348 0.74807 0.75226 0.75736 0.76344 0.76745 0.77037 0.77096 0.77117 0.77767 0.78011 0.78310 0.78748 0.79079 0.79517 0.80420 0.80617 0.80935 0.81209 0.82179 0.82512 0.82698 0.83908 0.83976 0.84366 0.84556 0.85375 0.85436 0.85635 0.85866 0.86357 0.86801 0.87142 0.87652 0.87911 0.88254 0.88943 0.89407 0.89484 0.90121 0.91077 0.92136 0.92639 0.93158 0.93586 0.94164 0.95191 0.95417 0.95828 0.96923 0.97380 0.98126 0.98814 0.99347 0.99541 0.99812 1.00975 1.01537 1.01908 1.02797 1.03672 1.04479 1.05230 1.05555 1.06270 1.06297 1.07141 1.07502 1.07728 1.08746 1.08930 1.09250 1.10565 1.11270 1.11675 1.12284 1.13783 1.14842 1.15029 1.15547 1.16106 1.16603 1.17331 1.18110 1.18639 1.19082 1.19744 1.20365 1.21650 1.23538 1.23747 1.24443 1.25386 1.25843 1.26330 1.27541 1.28970 1.30088 1.31999 1.32846 1.33889 1.34417 1.35262 1.36710 1.37672 1.37782 1.38138 1.38606 1.39280 1.40044 1.40781 1.42185 1.43226 1.43627 1.44528 1.44782 1.46057 1.47023 1.47696 1.48163 1.48649 1.49285 1.50184 1.50427 1.51066 1.51096 1.52215 1.52988 1.53607 1.54406 1.54911 1.55307 1.55487 1.56465 1.57952 1.58428 1.59058 1.59859 1.60290 1.61566 1.61829 1.62445 1.63773 1.63849 1.64286 1.65037 1.65378 1.66093 1.66662 1.67398 1.68305 1.69209 1.69562 1.70222 1.71342 1.71584 1.72656 1.73251 1.74422 1.75039 1.75323 1.76116 1.76890 1.76942 1.77490 1.77694 1.78657 1.79240 1.80057 1.80815 1.81373 1.81933 1.82445 1.83447 1.83666 1.84577 1.85741 1.86329 1.87512 1.88116 1.88704 1.88870 1.89515 1.90627 1.91189 1.91190 1.92011 1.93207 1.93464 1.93997 1.94784 1.95384 1.95978 1.96521 1.97703 1.97775 1.98502 1.99176 2.00184 2.00673 2.01438 2.01691 2.02612 2.02903 2.03170 2.03442 2.04081 2.04784 2.05506 2.06167 2.06272 2.06590 2.07905 2.09494 2.09942 2.10365 2.11401 2.12334 2.13200 2.14379 2.14708 2.16173 2.16823 2.17938 2.18437 2.18785 2.19668 2.21706 2.22410 2.23105 2.23382 2.24752 2.26196 2.26238 2.27411 2.27658 2.28574 2.28988 2.30847 2.31554 2.32580 2.33442 2.34162 2.35623 2.35872 2.36106 2.38339 2.40198 2.41199 2.42403 2.43586 2.44558 2.45092 2.45872 2.46407 2.47939 2.48506 2.49444 2.50179 2.50594 2.51731 2.52544 2.53064 2.53827 2.56556 2.56934 2.57579 2.59797 2.60978 2.61150 2.62440 2.62960 2.63467 2.64703 2.64805 2.65833 2.66617 2.68960 2.69072 2.70150 2.73388 2.74925 2.75205 2.75873 2.77828 2.78649 2.82198 2.83995 2.85456 2.86000 2.86956 2.89344 2.93355 2.94477 2.94765 2.97076 2.97629 3.00105 3.02554 3.05031 3.07064 3.09783 3.14786 3.18811 3.19873 3.24821 3.28636 3.33821 3.34621 3.36335 3.38853 3.41948 3.44556 3.46636 3.48571 3.52740 3.59099 3.59684 3.67709 3.79357 3.84716 3.96266 4.71344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C C C C C H C C C H H H N N N O C H H H S N C C H H C H H C H H H H H H H 1.240824 0.605526 -0.187840 0.288960 -0.549318 0.769140 0.463637 -1.027783 1.205894 0.181259 2.440705 -0.994037 -1.522269 -1.783134 -0.088230 -0.285311 -0.345710 -0.676462 1.143703 -0.159220 -0.370801 -0.172191 -0.212990 0.098294 0.916415 0.936320 -0.590144 -0.483526 1.178295 -0.484395 -0.597605 1.205326 -0.308494 -0.312990 -0.405684 -0.316453 -0.395749 -0.315015 -0.088946 -0.00000 -1.6849 -3.3912 -1.0046 3.9177 -97.4157 -134.0132 -137.6321 -27.5446 -0.0584 0.6429 25.6047 -10.9929 -14.6118 -27.5446 -0.0584 0.6429 -48.2685 -10.0863 -2.4464 -51.8101 -138.4516 -30.1057 16.9917 9.0511 -4.6800 4.5917 -9402.9885 -1805.8070 -357.5589 -897.9567 21.9777 -123.8047 -0.8542 -3.8218 -1.4680 -2205.6577 -1821.7719 -381.2592 16.9014 17.7254 10.1985 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-EXP-3-12 HPEARCE 2025-08-04T00:00:00.000 0 Title Card 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1275.1077335 RMSD=5.626e-09 PG=C01 [X(C15H18N4O1S1)] 0 -3.7502260052 -1.0122926782 0.1798752486 0 -2.4219857907 -0.8029004786 -0.0078849651 0 -1.9216250411 0.5532576638 -0.1235938032 0 -4.275923849 1.3288219149 -0.0056589927 0 0.3666225313 0.0725730863 0.0254623061 0 0.2457420389 -1.3338825015 0.0610620624 0 1.380888389 -2.1118934395 0.292560519 0 1.2919439304 -3.2004960657 0.3189851516 0 2.6365394134 -1.534821864 0.4765603947 0 2.7946281201 -0.1261818017 0.4560825076 0 1.6313850637 0.6445878275 0.2209004385 0 -4.1727560426 -2.0100721122 0.2929472773 0 3.4869747722 -2.1922826998 0.6420382179 0 1.6724224343 1.7311197259 0.1930076513 0 -0.6943602786 0.9729365914 -0.1621573335 0 -2.9218780665 1.5178275696 -0.1784674633 0 -4.6684301303 0.0215764 0.2013672239 0 -5.0762415661 2.2654392966 -0.02813975 0 -6.0952749459 -0.2327632268 0.4029251884 0 -6.6692092429 0.082843179 -0.4798523981 0 -6.2352123172 -1.3068161061 0.5659388377 0 -6.4603164381 0.3209890082 1.2789661597 0 -1.3025159139 -2.1508079238 -0.3086063349 0 4.0202309477 0.4741209716 0.7016601425 0 4.1854074494 1.9135930263 0.5050966289 0 5.2356279342 -0.3371573996 0.7533212948 0 5.1160189069 2.2002719417 1.015793782 0 3.373420879 2.4387233729 1.0321969506 0 4.2372357872 2.3779079703 -0.952037392 0 5.0677828967 -1.1858471482 1.4348159403 0 6.0122226328 0.2820333136 1.2251630413 0 5.7405160696 -0.851906629 -0.5964329421 0 4.2941483328 3.4783968888 -0.9917058817 0 3.3387866534 2.0658113931 -1.5069415215 0 5.1179675536 1.9723200338 -1.4721952978 0 6.6167289503 -1.5037940339 -0.4443689643 0 6.0421255684 -0.0236900781 -1.2551977485 0 4.9685152302 -1.4392513937 -1.1177682498 0 -2.6251942472 2.487725135 -0.2685903365