Gaussian 16 10-Jun-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 80 80 761 (5D, 7F) 6-311++G(2d,p) 123 C1[X(C22H20O)] RCAM-B3LYP TD-FC 6-311++G(2d,p) SP # cam-b3lyp/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40) 280.23479999999984 0 1 AuxInfo=1/0/N:40,22,1,36,38,18,20,4,2,29,34,35,31,16,17,11,3,26,33,15,9,14,10/E:(4,5)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.3,20.3,21.3,23.1/rA:43nC3C3C3C3HHHHC3O1CHHCC3C3C3C3HC3HC3HHHCHHC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s2;s3;s4;;s9;s4s9;s11;s11;s3s9;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s26;s29;s29;s31;s31;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;/rC:.0106,3.0229,.1701;.6097,2.4683,-1.0396;1.2361,1.29,-1.2002;.4035,2.745,1.4218;-.7792,3.7539,.023;.5262,3.0944,-1.9248;1.6289,1.0825,-2.1924;-.1107,3.2003,2.261;1.124,.41,1.2369;.6557,-.4245,1.9806;1.5279,1.7903,1.7331;2.4427,2.1043,1.2178;1.7155,1.7349,2.8047;1.3708,.1089,-.2622;2.8217,-.4437,-.2865;3.8805,.2931,-.8315;3.1133,-1.6916,.285;5.1808,-.2127,-.8364;3.698,1.2715,-1.2574;4.4103,-2.1971,.2806;2.3284,-2.2706,.754;5.4512,-1.4619,-.2857;5.9806,.3766,-1.2707;4.6071,-3.1661,.7252;6.4609,-1.8561,-.2898;.374,-1.0052,-.7464;.7191,-1.3277,-1.7355;.4572,-1.8592,-.0759;-1.0646,-.5827,-.8324;-1.2911,.2021,-1.548;-2.0466,-1.1316,-.1062;-1.7795,-1.9061,.6099;-3.4815,-.8075,-.1514;-4.3526,-1.477,.7241;-4.0353,.1421,-1.0293;-5.7199,-1.2106,.729;-3.9473,-2.2148,1.4089;-5.3995,.4085,-1.0251;-3.3968,.6767,-1.7228;-6.2507,-.2654,-.146;-6.3692,-1.7419,1.4161;-5.8033,1.1447,-1.7113;-7.3141,-.0551,-.1464; g16 Output=tropone-crest_conformers-8-large-acetonitrile-ECD-ALL.log chk=tropone-crest-conf8-large-acetonitrile-ECD-CAM.chk mem=32GB nprocshared=22 # cam-b3lyp/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1112,11=9,25=1,30=1,70=2201,72=2,74=-40/1,2,3,8 4//1 5/5=2,38=5,53=2/2 8/6=1,10=2,108=40/1 9/41=40,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 tropone completo fenile equatoriale 807 A 761 A 1146 807 1752.9947119465 43 1.00e+00 60 F 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 0 0 0 0 280.23479999999984 AuxInfo=1/0/N:40,22,1,36,38,18,20,4,2,29,34,35,31,16,17,11,3,26,33,15,9,14,10/E:(4,5)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.3,20.3,21.3,23.1/rA:43nC3C3C3C3HHHHC3O1CHHCC3C3C3C3HC3HC3HHHCHHC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s2;s3;s4;;s9;s4s9;s11;s11;s3s9;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s26;s29;s29;s31;s31;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;/rC:.0106,3.0229,.1701;.6097,2.4683,-1.0396;1.2361,1.29,-1.2002;.4035,2.745,1.4218;-.7792,3.7539,.023;.5262,3.0944,-1.9248;1.6289,1.0825,-2.1924;-.1107,3.2003,2.261;1.1239,.41,1.2369;.6557,-.4245,1.9806;1.5279,1.7903,1.7331;2.4427,2.1043,1.2178;1.7155,1.7349,2.8047;1.3708,.1089,-.2622;2.8217,-.4437,-.2865;3.8805,.2931,-.8315;3.1133,-1.6916,.285;5.1808,-.2127,-.8364;3.698,1.2715,-1.2574;4.4103,-2.1971,.2806;2.3284,-2.2706,.754;5.4512,-1.4619,-.2857;5.9806,.3766,-1.2707;4.6071,-3.1661,.7252;6.4609,-1.8561,-.2898;.374,-1.0052,-.7464;.7191,-1.3277,-1.7355;.4572,-1.8592,-.0759;-1.0646,-.5827,-.8324;-1.2911,.2021,-1.548;-2.0466,-1.1316,-.1062;-1.7795,-1.9061,.6099;-3.4815,-.8075,-.1514;-4.3526,-1.477,.7241;-4.0353,.1421,-1.0293;-5.7199,-1.2106,.7291;-3.9473,-2.2148,1.4089;-5.3995,.4085,-1.0251;-3.3968,.6767,-1.7228;-6.2507,-.2654,-.146;-6.3691,-1.7419,1.4161;-5.8033,1.1448,-1.7113;-7.3141,-.0551,-.1464; 0.000000 1.459483 0.000000 2.526409 1.344102 0.000000 1.341010 2.485552 3.112154 0.000000 1.086144 2.170451 3.410033 2.091225 0.000000 2.158690 1.087488 2.070083 3.367108 2.435749 0.000000 3.459135 2.070748 1.087115 4.162730 4.224085 2.309843 0.000000 2.101925 3.456782 4.176522 1.084392 2.400481 4.235398 5.229181 0.000000 3.033929 3.111823 2.593464 2.450658 4.034470 4.190452 3.530865 3.218542 0.000000 3.946987 4.182392 3.659749 3.228308 4.832210 5.258564 4.542281 3.715531 1.211972 0.000000 2.502878 2.998495 2.989959 1.507548 3.478898 4.010600 3.990106 2.225233 1.521419 2.393212 0.000000 2.802973 2.930614 2.822365 2.147233 3.811731 3.811790 3.651818 2.968063 2.147073 3.189032 1.095888 0.000000 3.392185 4.066929 4.057968 2.157391 4.247130 5.062787 5.040263 2.403780 2.136211 2.542693 1.089311 1.784235 0.000000 3.244772 2.598175 1.514247 3.274284 4.241420 3.520137 2.177234 4.256551 1.548773 2.413704 2.614039 2.705731 3.488348 0.000000 4.486485 3.733645 2.520852 4.351396 5.539149 4.524623 2.717465 5.326164 2.435549 3.135582 3.277800 2.983117 3.940265 1.552807 0.000000 4.840603 3.933559 2.850003 4.814508 5.866837 4.504899 2.746765 5.826288 3.448259 4.338503 3.788679 3.089915 4.470831 2.580087 1.400361 0.000000 5.645031 5.032601 3.823493 5.321589 6.698737 5.872158 4.004528 6.183003 3.046361 3.243558 4.090769 3.965893 4.476998 2.564652 1.403095 2.402910 0.000000 6.181714 5.303206 4.236867 6.055672 7.210673 5.812662 4.016469 7.017357 4.598315 5.334559 4.894781 4.133500 5.390698 3.866469 2.433339 1.395225 2.778319 0.000000 4.324605 3.319200 2.462588 4.494848 5.276980 3.718678 2.278300 5.532284 3.686349 4.755714 3.731233 2.897642 4.543810 2.785305 2.156948 1.082556 3.391210 2.139826 0.000000 6.827731 6.160610 4.942426 6.463888 7.900061 6.924601 4.960570 7.313925 4.302504 4.486582 5.130084 4.821986 5.393844 3.853667 2.432975 2.778192 1.392023 2.403968 3.860519 0.000000 5.808105 5.350498 4.205856 5.413681 6.818029 6.261578 4.518133 6.176645 2.978158 2.776794 4.253304 4.400862 4.541465 2.758876 2.159474 3.390479 1.082302 3.860136 4.297394 2.136345 0.000000 7.065499 6.281287 5.116224 6.789224 8.131231 6.906675 4.971811 7.691342 4.954502 5.404543 5.481343 4.901977 5.807371 4.372351 2.819686 2.417630 2.417400 1.391738 3.389594 1.394435 3.389186 0.000000 6.687297 5.768445 4.832124 6.630513 7.666424 6.129008 4.503862 7.586214 5.465896 6.290279 5.554141 4.657741 6.053526 4.726442 3.408830 2.147144 3.862462 1.084212 2.451816 3.390571 4.944246 2.151902 0.000000 7.729169 7.130252 5.909949 7.286811 8.797247 7.929131 5.952559 8.071404 5.018246 4.970531 5.921465 5.718755 6.058477 4.708974 3.409186 3.862318 2.144653 3.389759 4.944646 1.084199 2.448566 2.153739 4.291954 0.000000 8.100791 7.314312 6.166451 7.796971 9.164521 7.899481 5.966859 8.675253 5.995747 6.395687 6.459368 5.839823 6.707451 5.456314 3.903651 3.401618 3.400544 2.153655 4.283913 2.155572 4.282408 1.083974 2.485528 2.486533 0.000000 4.147053 3.493843 2.493402 4.332072 4.956908 4.268397 2.832741 5.192900 2.549279 2.802389 3.910869 4.219821 4.681730 1.571423 2.553092 3.740143 3.006477 4.872564 4.061195 4.332116 2.769838 5.118449 5.798148 4.975418 6.163059 0.000000 4.802202 3.860801 2.721395 5.162894 5.582071 4.430410 2.616443 6.096178 3.466734 3.824788 4.733646 4.844700 5.566462 2.158479 2.702199 3.665860 3.153854 4.685960 3.982170 4.294776 3.110624 4.950950 5.550122 4.954941 5.944531 1.096032 0.000000 4.908692 4.436154 3.433363 4.842051 5.748523 5.287930 3.808704 5.602015 2.705051 2.515369 4.211667 4.617906 4.774810 2.177772 2.763829 4.113665 2.685738 5.059804 4.658270 3.983472 2.087843 5.014085 6.077332 4.423959 6.007485 1.088961 1.762156 0.000000 3.893771 3.486375 2.989218 4.279107 4.429327 4.152764 3.446408 4.978984 3.171329 3.301175 4.351367 4.870788 5.131191 2.595133 3.926982 5.022102 4.464717 6.256408 5.128431 5.815516 4.108323 6.597543 7.123743 6.424134 7.651804 1.501860 2.133622 2.125567 0.000000 3.550105 3.001184 2.773288 4.261212 3.917282 3.436613 3.117203 4.989095 3.692028 4.078438 4.608126 5.020868 5.507737 2.957632 4.350143 5.221790 5.132708 6.524107 5.110633 6.450251 4.951142 7.058343 7.279069 7.162506 8.118678 2.207403 2.533067 3.077788 1.085903 0.000000 4.644160 4.570170 4.223353 4.833830 5.048866 5.271274 4.771153 5.302499 3.772597 3.486662 4.969643 5.690097 5.553663 3.638866 4.919944 6.138897 5.204905 7.322063 6.332426 6.555611 4.601872 7.507132 8.250216 7.007286 8.540240 2.506969 3.215893 2.607555 1.339003 2.104363 0.000000 5.262401 5.250208 4.752381 5.201695 5.777589 6.061918 5.329376 5.620146 3.766621 3.162911 5.085650 5.854861 5.503524 3.839917 4.910538 6.240994 4.908312 7.307917 6.602010 6.205410 4.126546 7.299449 8.304620 6.510773 8.289545 2.699770 3.475412 2.340002 2.083951 3.056083 1.088091 0.000000 5.193266 5.315808 5.268310 5.494409 5.304633 5.867890 5.818456 5.765779 4.961836 4.669956 5.949282 6.741596 6.497007 4.939302 6.315166 7.474838 6.668132 8.709704 7.555800 8.024869 6.059308 8.957614 9.601376 8.470997 9.998529 3.906146 4.519423 4.077453 2.521032 2.787055 1.471799 2.164107 0.000000 6.292322 6.580314 6.526289 6.397860 6.373614 7.191505 7.129917 6.498662 5.815192 5.269690 6.802468 7.697087 7.174053 6.020371 7.318469 8.563727 7.481932 9.742686 8.734532 8.803654 6.728039 9.855652 10.685983 9.117586 10.867573 4.972488 5.638624 4.890892 3.746098 4.165873 2.475178 2.611143 1.404808 0.000000 5.109521 5.194967 5.397653 5.699680 4.975436 5.506915 5.858402 5.965023 5.641398 5.602335 6.426268 7.131922 7.092868 5.460351 6.921985 7.919733 7.496179 9.224969 7.818632 8.860928 7.035456 9.649807 10.021563 9.418832 10.710293 4.564886 5.026280 5.009711 3.064131 2.793449 2.535665 3.459876 1.406806 2.407565 0.000000 7.146607 7.531741 7.639456 7.322784 7.039604 8.036873 8.234028 7.298366 7.051454 6.544674 7.908503 8.823580 8.262555 7.280232 8.635931 9.842005 8.857488 11.057708 9.939997 10.188041 8.117851 11.219897 11.975839 10.510577 12.240412 6.273357 6.895574 6.263075 4.950181 5.176425 3.767963 4.003098 2.438904 1.393021 2.785613 0.000000 6.680772 6.978035 6.779257 6.597657 6.898023 7.701575 7.411890 6.690899 5.712860 4.971861 6.791424 7.715085 7.043806 6.039372 7.199368 8.519616 7.168672 9.611075 8.815526 8.433485 6.310036 9.579662 10.604674 8.634306 10.552043 4.978167 5.696461 4.661684 3.999650 4.651894 2.661136 2.330898 2.152207 1.085180 3.392259 2.147705 0.000000 6.126379 6.352446 6.696187 6.717213 5.799760 6.567960 7.156534 6.823738 6.904471 6.811259 7.583236 8.331022 8.188383 6.819716 8.298219 9.282752 8.865381 10.600223 9.141253 10.233594 8.370354 11.035491 11.382802 10.769141 12.097057 5.950588 6.399750 6.351777 4.450915 4.146704 3.802449 4.597281 2.433241 2.776778 1.389982 2.408573 3.861952 0.000000 4.549568 4.441741 4.702489 5.348757 4.401034 4.612684 5.063953 5.747884 5.410019 5.599188 6.118541 6.692190 6.910455 5.018568 6.479879 7.341752 7.212633 8.669070 7.134875 8.557080 6.899198 9.215520 9.393123 9.209967 10.278319 4.242782 4.578081 4.898674 2.796047 2.165627 2.776087 3.837721 2.163157 3.396903 1.083688 3.869154 4.297812 2.137631 0.000000 7.079315 7.438883 7.718978 7.469862 6.791243 7.770435 8.251860 7.450111 7.533517 7.228126 8.262161 9.113189 8.727437 7.631541 9.075254 10.169717 9.481802 11.452460 10.127830 10.842986 8.856135 11.763687 12.299659 11.272330 12.811552 6.692839 7.227245 6.895031 5.240891 5.175111 4.292622 4.822311 2.821740 2.414032 2.419549 1.393142 3.394583 1.396942 3.393872 0.000000 8.059570 8.512397 8.595175 8.124080 7.961919 9.060818 9.217815 8.019132 7.798029 7.169537 8.656773 9.616671 8.909391 8.133174 9.436964 10.688716 9.549849 11.866517 10.843196 10.848674 8.738714 11.945473 12.814967 11.089846 12.943485 7.119635 7.768381 6.988535 5.876875 6.192887 4.623280 4.662808 3.415955 2.148383 3.869933 1.084344 2.467575 3.394683 4.953495 2.152730 0.000000 6.392872 6.582553 7.059461 7.134536 5.920921 6.626476 7.448086 7.239492 7.564304 7.603396 8.125720 8.803245 8.790644 7.391947 8.885098 9.760950 9.567483 11.102234 9.512967 10.929502 9.157887 11.640041 11.817159 11.528144 12.705813 6.611553 6.975394 7.133948 5.119730 4.612548 4.676710 5.557599 3.411068 3.861221 2.143915 3.392654 4.946399 1.084455 2.451625 2.153804 4.293445 0.000000 7.951389 8.363699 8.719230 8.358241 7.565813 8.634372 9.244323 8.263236 8.563291 8.256980 9.225941 10.085533 9.666752 8.687170 10.144214 11.220930 10.563860 12.514921 11.147144 11.926106 9.934602 12.843278 13.349107 12.351265 13.892973 7.769753 8.287157 7.978308 6.309075 6.189253 5.376556 5.884714 3.905732 3.398507 3.401275 2.154791 4.291674 2.156956 4.285463 1.083995 2.485937 2.484088 0.000000 C22H20O 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 0 0 0 0 280.23479999999984 AuxInfo=1/0/N:40,22,1,36,38,18,20,4,2,29,34,35,31,16,17,11,3,26,33,15,9,14,10/E:(4,5)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.3,20.3,21.3,23.1/rA:43nC3C3C3C3HHHHC3O1CHHCC3C3C3C3HC3HC3HHHCHHC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s2;s3;s4;;s9;s4s9;s11;s11;s3s9;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s26;s29;s29;s31;s31;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;/rC:.0106,3.0229,.1701;.6097,2.4683,-1.0396;1.2361,1.29,-1.2002;.4035,2.745,1.4218;-.7792,3.7539,.023;.5262,3.0944,-1.9248;1.6289,1.0825,-2.1924;-.1107,3.2003,2.261;1.1239,.41,1.2369;.6557,-.4245,1.9806;1.5279,1.7903,1.7331;2.4427,2.1043,1.2178;1.7155,1.7349,2.8047;1.3708,.1089,-.2622;2.8217,-.4437,-.2865;3.8805,.2931,-.8315;3.1133,-1.6916,.285;5.1808,-.2127,-.8364;3.698,1.2715,-1.2574;4.4103,-2.1971,.2806;2.3284,-2.2706,.754;5.4512,-1.4619,-.2857;5.9806,.3766,-1.2707;4.6071,-3.1661,.7252;6.4609,-1.8561,-.2898;.374,-1.0052,-.7464;.7191,-1.3277,-1.7355;.4572,-1.8592,-.0759;-1.0646,-.5827,-.8324;-1.2911,.2021,-1.548;-2.0466,-1.1316,-.1062;-1.7795,-1.9061,.6099;-3.4815,-.8075,-.1514;-4.3526,-1.477,.7241;-4.0353,.1421,-1.0293;-5.7199,-1.2106,.7291;-3.9473,-2.2148,1.4089;-5.3995,.4085,-1.0251;-3.3968,.6767,-1.7228;-6.2507,-.2654,-.146;-6.3691,-1.7419,1.4161;-5.8033,1.1448,-1.7113;-7.3141,-.0551,-.1464; 0.5509437 0.1319412 0.1212795 14 -925.299596428 1 Singlet-A 4.3579 284.51 0.0206 0.000 75 81 0.11293 75 82 0.28972 75 83 0.14482 75 93 0.14264 75 95 -0.12904 78 82 0.23554 78 83 0.12575 79 81 0.15975 79 82 0.33443 79 83 0.11847 79 93 0.11429 79 95 -0.10230 -925.139447233 2 Singlet-A 4.7613 260.40 0.5837 0.000 80 81 0.57811 80 82 -0.28583 80 83 0.11359 80 88 0.14529 3 Singlet-A 5.0458 245.72 0.0730 0.000 77 81 -0.33164 77 82 0.21001 77 83 -0.11097 79 81 -0.16000 79 82 -0.13324 79 83 0.12529 80 81 -0.15029 80 88 0.44861 4 Singlet-A 5.1272 241.81 0.1912 0.000 75 82 -0.10010 77 81 -0.14206 78 82 -0.12992 79 81 0.39671 79 82 0.28230 79 83 -0.28012 80 82 0.22059 80 88 0.15703 5 Singlet-A 5.3006 233.90 0.0354 0.000 76 82 -0.17767 76 83 -0.21394 78 82 -0.17933 78 86 -0.25773 79 81 -0.12635 79 82 0.18173 79 83 0.34974 80 81 0.11636 80 82 0.22750 6 Singlet-A 5.3329 232.49 0.0136 0.000 75 86 -0.12086 76 81 0.10964 76 82 0.24432 76 83 0.25832 78 86 0.31748 79 82 0.15778 79 83 0.23761 80 81 0.12023 80 82 0.23702 7 Singlet-A 5.5335 224.06 0.0734 0.000 78 82 0.15206 78 83 0.15421 79 82 -0.22493 79 83 -0.13423 80 81 0.28112 80 82 0.37557 80 83 -0.33063 8 Singlet-A 5.7002 217.51 0.0968 0.000 75 81 0.15837 75 82 0.19551 78 81 0.11735 78 83 -0.23346 79 82 -0.14106 80 82 0.25306 80 83 0.45810 9 Singlet-A 5.8463 212.07 0.0608 0.000 75 82 -0.20963 75 83 -0.18215 76 86 -0.22103 78 81 0.25730 78 82 0.31650 78 83 0.20298 79 82 0.16362 80 83 0.17025 10 Singlet-A 5.8743 211.06 0.0063 0.000 78 83 0.11151 79 81 0.42171 79 82 -0.24472 79 83 0.31705 80 84 0.21826 80 85 0.10985 11 Singlet-A 5.8871 210.60 0.0058 0.000 79 81 -0.19543 79 82 0.12408 79 83 -0.14771 80 84 0.49847 80 85 0.26941 80 87 0.14424 80 90 -0.10242 80 94 -0.11092 12 Singlet-A 6.0046 206.48 0.0923 0.000 75 81 -0.15862 75 83 0.17950 78 81 -0.33467 78 83 0.39638 79 83 -0.12977 80 83 0.26496 13 Singlet-A 6.0614 204.55 0.3639 0.000 77 81 0.40549 77 82 -0.24304 77 83 0.11554 80 87 0.12561 80 88 0.44840 14 Singlet-A 6.1695 200.96 0.0011 0.000 79 81 -0.10802 79 84 0.48648 79 87 -0.30241 79 89 -0.21034 80 87 -0.13735 15 Singlet-A 6.3122 196.42 0.1607 0.000 77 88 -0.26458 80 85 -0.13156 80 87 0.40553 80 89 -0.12695 80 90 -0.16332 80 91 0.22346 80 95 0.13694 80 98 0.11841 16 Singlet-A 6.3366 195.66 0.2151 0.000 74 81 -0.10079 75 81 0.12896 77 88 0.37498 78 81 0.13414 78 82 -0.18524 80 85 0.11135 80 87 0.29907 80 89 -0.13875 80 90 0.14034 80 91 0.11679 80 92 -0.10002 17 Singlet-A 6.3770 194.42 0.2349 0.000 76 81 0.23956 76 82 0.36998 76 86 0.26723 78 82 0.12743 78 86 -0.23725 79 86 -0.21556 80 85 -0.10562 80 86 0.13506 80 90 -0.11101 18 Singlet-A 6.4158 193.25 0.2824 0.000 75 81 -0.25027 75 82 -0.16905 76 86 0.30400 77 88 0.10256 78 82 0.27824 78 83 -0.12128 78 86 0.14214 78 93 0.10813 80 85 0.15599 80 90 0.19730 19 Singlet-A 6.4234 193.02 0.2057 0.000 76 81 0.11663 76 82 0.14608 77 88 -0.30560 78 86 -0.15679 80 85 0.29896 80 90 0.36673 80 94 0.10957 20 Singlet-A 6.4981 190.80 0.0309 0.000 76 81 0.14513 76 82 0.15368 78 86 -0.10298 79 86 0.57282 79 87 0.13955 80 86 0.17359 21 Singlet-A 6.5333 189.77 0.0100 0.000 75 82 -0.18160 75 83 0.16036 76 86 0.13366 77 88 -0.13948 78 81 0.32999 78 82 -0.18136 78 83 0.12074 78 84 0.20054 78 85 -0.22418 79 89 -0.15964 80 90 -0.12589 22 Singlet-A 6.5903 188.13 0.0325 0.000 75 83 0.10832 76 86 0.15458 78 81 0.15402 78 83 0.15312 79 85 -0.10373 79 86 0.14228 79 87 -0.19994 79 89 0.36510 79 90 -0.13568 79 91 0.12069 79 93 -0.10156 79 94 0.11692 80 89 0.14153 23 Singlet-A 6.6142 187.45 0.0204 0.000 75 83 0.13009 76 86 0.13634 77 88 -0.14409 78 81 0.15452 78 83 0.10053 78 84 -0.21765 78 85 0.28302 78 87 -0.10252 79 85 0.21015 79 89 -0.19726 79 93 -0.10154 80 89 -0.13247 80 90 0.13142 24 Singlet-A 6.6331 186.92 0.0129 0.000 76 81 -0.19492 76 82 -0.10075 76 83 0.28700 78 85 -0.14522 79 89 0.10235 80 86 0.32641 80 89 -0.28379 80 92 -0.16389 80 101 -0.10162 25 Singlet-A 6.6529 186.36 0.1054 0.000 75 81 -0.17483 75 83 0.19092 76 81 -0.12782 76 83 0.27172 76 86 -0.12942 78 83 -0.11132 78 84 -0.13475 78 85 0.16182 78 86 -0.15906 79 93 0.19599 80 89 0.20908 80 92 0.11682 26 Singlet-A 6.6793 185.62 0.0013 0.000 77 84 0.48350 77 85 0.38484 77 87 0.18901 77 89 0.10255 27 Singlet-A 6.6898 185.33 0.0649 0.000 76 81 -0.12293 76 83 0.22890 76 84 0.14334 76 85 -0.14511 76 86 0.11604 78 81 -0.12163 78 86 -0.10949 79 85 0.16294 79 89 -0.15921 79 93 -0.20807 79 95 0.12334 80 86 0.10432 80 89 0.26369 80 92 0.13139 28 Singlet-A 6.7366 184.05 0.0061 0.000 76 81 -0.14599 76 84 -0.35057 76 85 0.46315 79 92 0.10075 80 86 0.10728 29 Singlet-A 6.7479 183.74 0.0708 0.000 75 81 -0.24661 75 83 0.33174 76 81 0.12649 76 86 -0.22590 78 83 -0.19930 79 92 0.12893 79 93 -0.25678 79 95 0.17329 30 Singlet-A 6.7995 182.34 0.0376 0.000 79 85 -0.32274 79 87 0.16631 79 89 -0.19819 79 91 0.18699 79 92 0.34167 79 95 0.12350 31 Singlet-A 6.8105 182.05 0.0546 0.000 75 86 -0.12977 76 81 0.12437 76 83 -0.21999 78 86 0.20642 79 86 -0.12806 80 86 0.44928 80 89 0.21731 80 95 -0.13855 32 Singlet-A 6.9008 179.67 0.0510 0.000 78 87 0.12159 79 90 -0.10368 80 84 0.12592 80 87 -0.11808 80 91 0.35617 80 93 -0.30741 80 96 0.14779 33 Singlet-A 6.9232 179.08 0.0232 0.000 76 86 -0.11809 78 95 -0.10040 80 84 0.15530 80 86 0.16073 80 91 -0.18230 80 92 0.26696 80 93 -0.10917 80 94 0.17588 80 95 0.28200 34 Singlet-A 6.9359 178.76 0.0093 0.000 73 81 0.18756 73 82 0.15648 73 83 -0.13582 78 89 0.10198 79 84 -0.19093 79 87 -0.11241 79 88 0.10411 79 90 0.20076 79 94 0.10654 79 97 0.14222 79 99 -0.10595 80 91 0.25069 80 95 -0.16449 35 Singlet-A 6.9578 178.19 0.0281 0.000 75 82 0.10669 78 84 0.10935 78 85 -0.14261 80 84 0.24539 80 85 -0.22952 80 86 -0.12160 80 93 0.13142 80 94 0.21271 80 95 -0.12796 80 96 -0.16589 80 97 -0.10301 80 100 -0.12043 80 102 -0.19644 36 Singlet-A 7.0007 177.10 0.0347 0.000 72 81 0.10422 73 81 0.30822 73 82 0.20708 73 83 -0.21476 79 86 -0.10174 79 87 0.15831 79 90 -0.22822 79 97 -0.10032 80 96 -0.11570 37 Singlet-A 7.0243 176.51 0.0173 0.000 77 81 0.13784 77 82 0.14387 77 83 -0.12926 77 87 -0.13822 77 91 -0.11773 80 92 -0.14990 80 93 0.20826 80 94 0.14618 80 95 0.17828 80 96 0.27409 80 97 -0.11791 80 102 -0.19999 80 107 0.10751 38 Singlet-A 7.0454 175.98 0.0753 0.000 75 81 -0.13755 75 83 -0.14327 76 81 0.35123 76 82 -0.31206 76 86 0.11057 76 90 -0.13103 76 92 0.14792 76 93 -0.17894 76 95 0.10676 80 95 0.11021 39 Singlet-A 7.0685 175.40 0.0017 0.000 77 81 0.36444 77 82 0.43283 77 83 -0.25749 80 92 0.11021 80 95 -0.10559 80 96 -0.13262 40 Singlet-A 7.0940 174.77 0.0152 0.000 74 81 0.30948 74 82 -0.18240 78 93 0.17682 78 95 -0.15166 79 87 -0.11091 80 87 0.12673 80 95 -0.10950 80 97 -0.12999 80 101 -0.16233 80 102 -0.17964 80 103 0.10704 80 104 -0.11380 80 105 -0.11864 PT105341.800S 2025-06-10T19:36:37.000 -19.20050 -10.35112 -10.28898 -10.27253 -10.26341 -10.26106 -10.26017 -10.25807 -10.25667 -10.25521 -10.25495 -10.25458 -10.25404 -10.25393 -10.25384 -10.25309 -10.25192 -10.25148 -10.25093 -10.25065 -10.25028 -10.24992 -10.24896 -1.14395 -0.96234 -0.95069 -0.93192 -0.90213 -0.87851 -0.85245 -0.83870 -0.83499 -0.83271 -0.81361 -0.78024 -0.73673 -0.70791 -0.69537 -0.68520 -0.67721 -0.67446 -0.63349 -0.61475 -0.60366 -0.59310 -0.58594 -0.57790 -0.55264 -0.54380 -0.53637 -0.53324 -0.52921 -0.52134 -0.51612 -0.50987 -0.50325 -0.49600 -0.49281 -0.48217 -0.47272 -0.46615 -0.45453 -0.45353 -0.44564 -0.44330 -0.42961 -0.42422 -0.41862 -0.41700 -0.40895 -0.40541 -0.39600 -0.37717 -0.36512 -0.33827 -0.31880 -0.31705 -0.30978 -0.29425 -0.27948 -0.00744 -0.00234 0.00392 0.01421 0.01952 0.02229 0.02295 0.02504 0.02965 0.03175 0.03422 0.04203 0.04344 0.04438 0.04765 0.04947 0.05643 0.06177 0.06312 0.06673 0.07152 0.07723 0.08062 0.08201 0.08800 0.08852 0.09025 0.09171 0.10009 0.10235 0.10631 0.10786 0.11765 0.11917 0.12390 0.12766 0.12930 0.13408 0.13580 0.13710 0.14023 0.14373 0.14423 0.14667 0.14699 0.14798 0.14946 0.15059 0.15248 0.15527 0.15655 0.15914 0.16173 0.16214 0.16398 0.16688 0.16922 0.17011 0.17557 0.17748 0.18006 0.18111 0.18335 0.18499 0.19044 0.19441 0.19606 0.19782 0.19924 0.20231 0.20588 0.20823 0.21145 0.21410 0.21558 0.22141 0.22144 0.22342 0.22622 0.22771 0.23277 0.23472 0.23661 0.24048 0.24259 0.24508 0.24817 0.25206 0.25648 0.25774 0.25988 0.26211 0.26504 0.26907 0.27201 0.27343 0.27691 0.27782 0.28273 0.28468 0.28870 0.29176 0.29306 0.29647 0.30377 0.30593 0.30790 0.30894 0.31382 0.31845 0.32174 0.32532 0.32918 0.32999 0.33325 0.33854 0.33912 0.34046 0.34286 0.34596 0.34779 0.35157 0.35382 0.35615 0.36116 0.36199 0.36725 0.36858 0.37199 0.37488 0.37815 0.38503 0.38898 0.39160 0.39909 0.40225 0.40626 0.40785 0.41022 0.41513 0.41740 0.42430 0.42799 0.43234 0.43873 0.44474 0.45429 0.45949 0.46405 0.47362 0.48059 0.48389 0.48825 0.50347 0.51335 0.52057 0.52649 0.54056 0.54642 0.54868 0.55285 0.55424 0.56421 0.56696 0.57481 0.58030 0.58120 0.58383 0.58811 0.59197 0.59553 0.59722 0.59995 0.60009 0.60449 0.60649 0.61035 0.61490 0.61941 0.62334 0.62616 0.62994 0.63638 0.63761 0.64582 0.64795 0.65234 0.65650 0.66439 0.66630 0.67069 0.67174 0.67856 0.68519 0.69056 0.69407 0.69918 0.70131 0.70712 0.70759 0.71121 0.71571 0.71705 0.72041 0.72688 0.72894 0.73443 0.73845 0.74196 0.74442 0.74551 0.75055 0.75344 0.75637 0.76002 0.76484 0.76848 0.77314 0.78258 0.78587 0.78689 0.79494 0.80136 0.80481 0.80807 0.81056 0.81386 0.81725 0.82067 0.82390 0.83097 0.83200 0.83954 0.83999 0.84701 0.85012 0.85996 0.86133 0.86420 0.86960 0.87816 0.87939 0.88379 0.88525 0.88800 0.89536 0.89724 0.89793 0.89833 0.90233 0.90752 0.91094 0.91453 0.92282 0.92544 0.92838 0.93115 0.93435 0.93618 0.94165 0.94906 0.95424 0.95764 0.96503 0.96994 0.98836 0.99356 1.00285 1.00751 1.02103 1.02368 1.02772 1.03782 1.04662 1.06266 1.06419 1.07011 1.08127 1.09065 1.09534 1.10939 1.11036 1.12512 1.12834 1.14595 1.16122 1.16563 1.17440 1.17772 1.18472 1.18871 1.19608 1.20182 1.20999 1.22103 1.23324 1.23738 1.23832 1.25362 1.26119 1.26483 1.27420 1.27950 1.28165 1.28912 1.29536 1.30117 1.31078 1.31210 1.31819 1.32883 1.33006 1.33367 1.34631 1.35475 1.35533 1.36688 1.37433 1.38257 1.39030 1.39480 1.39776 1.40400 1.40556 1.41336 1.41761 1.42730 1.43132 1.43478 1.43997 1.44191 1.44740 1.45008 1.46156 1.47128 1.48528 1.48759 1.49964 1.50308 1.51139 1.52839 1.53199 1.53830 1.55769 1.56802 1.57556 1.58291 1.58570 1.59760 1.60704 1.61149 1.61428 1.61574 1.62942 1.63455 1.64318 1.64794 1.65233 1.66539 1.67458 1.67737 1.68436 1.68983 1.69658 1.71454 1.72083 1.72840 1.74316 1.74875 1.75978 1.76258 1.77074 1.78259 1.78718 1.81894 1.82351 1.83302 1.84509 1.85465 1.86594 1.86767 1.87225 1.87767 1.89216 1.90874 1.93104 1.94469 1.96005 1.97274 1.98277 1.99639 2.00354 2.02171 2.02705 2.04298 2.05543 2.06146 2.07722 2.08742 2.09956 2.12523 2.16952 2.18291 2.18624 2.20551 2.22349 2.25399 2.26317 2.26923 2.28720 2.31945 2.34222 2.35536 2.36714 2.38812 2.40296 2.41586 2.42866 2.43582 2.44750 2.45393 2.46019 2.46587 2.47678 2.48103 2.51284 2.52118 2.55724 2.57775 2.63550 2.66331 2.67578 2.69250 2.70612 2.71935 2.73186 2.73235 2.73282 2.73907 2.74260 2.75221 2.76010 2.76870 2.80032 2.81599 2.81674 2.82876 2.83336 2.83709 2.84301 2.84686 2.84971 2.85743 2.86796 2.87383 2.87955 2.90080 2.90771 2.91101 2.91207 2.91500 2.92101 2.92805 2.93785 2.94455 2.95464 2.95831 2.96744 2.98891 2.99702 3.01009 3.01732 3.03012 3.04599 3.05094 3.05529 3.06470 3.07263 3.07640 3.08935 3.10722 3.11716 3.11832 3.14102 3.15580 3.16499 3.18246 3.18805 3.19829 3.20755 3.21081 3.21333 3.22354 3.23255 3.24827 3.24936 3.27003 3.27746 3.29148 3.29942 3.30355 3.32209 3.33249 3.33953 3.34656 3.35907 3.36126 3.36745 3.37267 3.37594 3.38134 3.39218 3.40517 3.40875 3.41134 3.41393 3.42994 3.43803 3.44272 3.44751 3.45390 3.45679 3.47282 3.47405 3.49344 3.50543 3.50906 3.52081 3.52718 3.53396 3.53508 3.53946 3.55217 3.56139 3.57128 3.58037 3.58984 3.59095 3.61150 3.61471 3.62280 3.62681 3.62894 3.63933 3.64013 3.64734 3.65060 3.65538 3.66184 3.66712 3.66817 3.67832 3.68354 3.68763 3.69066 3.69842 3.70405 3.70648 3.71245 3.72308 3.74104 3.75272 3.75532 3.75679 3.76663 3.77237 3.77612 3.78224 3.79856 3.80850 3.81086 3.81717 3.82371 3.82966 3.83321 3.83941 3.84020 3.84801 3.85173 3.85408 3.87527 3.88231 3.89684 3.90864 3.91944 3.92259 3.92981 3.93956 3.95372 3.95440 3.96384 3.96628 3.97005 3.97670 3.99207 4.00442 4.00506 4.01605 4.02463 4.03147 4.03804 4.04063 4.04606 4.04931 4.05993 4.07660 4.08351 4.09543 4.12660 4.12983 4.13854 4.16480 4.18719 4.19154 4.21747 4.22923 4.25566 4.28192 4.30383 4.33520 4.36695 4.40181 4.43704 4.46828 4.51795 4.55179 4.58351 4.60419 4.61832 4.63088 4.63575 4.66616 4.69299 4.72066 4.73683 4.87712 4.89828 4.91438 4.92719 4.99465 5.13773 5.20604 5.28205 5.36305 5.36430 5.50522 6.15087 6.95397 6.97948 7.16283 7.35011 7.36638 23.74762 23.78016 23.88971 23.94197 23.95066 23.96023 24.05130 24.06887 24.06993 24.09204 24.10550 24.13740 24.14324 24.16815 24.18173 24.19993 24.20483 24.21830 24.24986 24.25603 24.31920 24.34429 50.12649 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 40 41 42 43 C C C C H H H H C O C H H C C C C C H C H C H H H C H H C H C H C C C C H C H C H H H -0.252753 -0.016285 -0.613236 -0.011452 0.167655 0.165443 0.185190 0.168843 0.056210 -0.440746 -0.565584 0.157171 0.179391 0.792365 0.784439 -0.384650 -0.250606 -0.336063 0.186980 -0.387981 0.207505 -0.247327 0.170256 0.167893 0.164342 -0.346658 0.198855 0.098297 -0.052301 0.149496 -0.269221 0.138484 0.762502 -0.061938 -0.684635 -0.252683 0.160800 -0.239058 0.125432 -0.268159 0.164998 0.170941 0.157848 -0.00000 1.8586 2.2329 -2.3014 3.7063 -120.6399 -127.7877 -137.7728 -2.8032 -2.8412 -4.9930 8.0936 0.9458 -9.0393 -2.8032 -2.8412 -4.9930 14.3930 0.3707 -3.8375 10.2920 -4.9013 1.3370 -3.8234 23.6308 15.7391 15.4727 -8711.3571 -1883.6581 -965.2596 -141.2900 -143.1609 -91.4067 -55.8429 3.5576 5.7157 -1907.4822 -1834.6569 -442.4770 -172.6979 -1.1007 23.1642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CAIO MAZZAND 2025-06-10T00:00:00.000 0 tropone completo fenile equatoriale 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-925.2995964 RMSD=8.216e-09 PG=C01 [X(C22H20O1)] 0 0.010583 3.022899 0.170131 0 0.609711 2.46829 -1.03964 0 1.236103 1.289956 -1.200179 0 0.403456 2.745039 1.421831 0 -0.779176 3.753878 0.022958 0 0.526224 3.094442 -1.924848 0 1.628938 1.082522 -2.192384 0 -0.110737 3.200272 2.261042 0 1.123948 0.410001 1.236859 0 0.655678 -0.424523 1.980612 0 1.527863 1.790317 1.733142 0 2.442673 2.104263 1.217844 0 1.715488 1.734853 2.804738 0 1.370778 0.108876 -0.262173 0 2.821723 -0.443733 -0.286491 0 3.88051 0.293101 -0.831519 0 3.113336 -1.691559 0.284969 0 5.180816 -0.212699 -0.836439 0 3.697956 1.271463 -1.257441 0 4.410322 -2.197064 0.280564 0 2.328385 -2.27059 0.75396 0 5.451156 -1.461924 -0.285724 0 5.980599 0.376608 -1.270698 0 4.607143 -3.166086 0.725249 0 6.460919 -1.856084 -0.289766 0 0.373981 -1.005239 -0.746438 0 0.719122 -1.327713 -1.735465 0 0.457242 -1.859233 -0.075917 0 -1.064641 -0.582681 -0.832437 0 -1.291092 0.202098 -1.547998 0 -2.046557 -1.131622 -0.106191 0 -1.779507 -1.9061 0.609916 0 -3.48151 -0.807494 -0.151406 0 -4.352618 -1.476985 0.724058 0 -4.035311 0.14206 -1.029332 0 -5.71993 -1.210636 0.729052 0 -3.94732 -2.214766 1.408915 0 -5.399507 0.408519 -1.025054 0 -3.396837 0.676669 -1.722819 0 -6.250692 -0.265443 -0.146017 0 -6.369149 -1.741883 1.416142 0 -5.803334 1.144755 -1.711292 0 -7.314074 -0.055052 -0.146421 Gaussian 16 10-Jun-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 123 C1[X(C22H20O)] RwB97XD TD-FC 6-311++G(2d,p) SP # wb97xd/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40) geom=allcheck 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 0 0 0 0 280.23479999999984 AuxInfo=1/0/N:40,22,1,36,38,18,20,4,2,29,34,35,31,16,17,11,3,26,33,15,9,14,10/E:(4,5)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.3,20.3,21.3,23.1/rA:43nC3C3C3C3HHHHC3O1CHHCC3C3C3C3HC3HC3HHHCHHC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s2;s3;s4;;s9;s4s9;s11;s11;s3s9;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s26;s29;s29;s31;s31;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;/rC:.0106,3.0229,.1701;.6097,2.4683,-1.0396;1.2361,1.29,-1.2002;.4035,2.745,1.4218;-.7792,3.7539,.023;.5262,3.0944,-1.9248;1.6289,1.0825,-2.1924;-.1107,3.2003,2.261;1.1239,.41,1.2369;.6557,-.4245,1.9806;1.5279,1.7903,1.7331;2.4427,2.1043,1.2178;1.7155,1.7349,2.8047;1.3708,.1089,-.2622;2.8217,-.4437,-.2865;3.8805,.2931,-.8315;3.1133,-1.6916,.285;5.1808,-.2127,-.8364;3.698,1.2715,-1.2574;4.4103,-2.1971,.2806;2.3284,-2.2706,.754;5.4512,-1.4619,-.2857;5.9806,.3766,-1.2707;4.6071,-3.1661,.7252;6.4609,-1.8561,-.2898;.374,-1.0052,-.7464;.7191,-1.3277,-1.7355;.4572,-1.8592,-.0759;-1.0646,-.5827,-.8324;-1.2911,.2021,-1.548;-2.0466,-1.1316,-.1062;-1.7795,-1.9061,.6099;-3.4815,-.8075,-.1514;-4.3526,-1.477,.7241;-4.0353,.1421,-1.0293;-5.7199,-1.2106,.7291;-3.9473,-2.2148,1.4089;-5.3995,.4085,-1.0251;-3.3968,.6767,-1.7228;-6.2507,-.2654,-.146;-6.3691,-1.7419,1.4161;-5.8033,1.1448,-1.7113;-7.3141,-.0551,-.1464; oldchk=tropone-crest-conf8-large-acetonitrile-ECD-CAM.chk chk=tropone-crest-conf8-large-acetonitrile-ECD-WB97.chk mem=32GB nprocshared=22 # wb97xd/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40) geo 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1112,11=9,14=-4,25=1,30=1,70=2201,72=2,74=-58/1,2,3,8 4//1 5/5=2,38=5,53=2/2 8/6=1,10=2,108=40/1 9/41=40,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 tropone completo fenile equatoriale Charge = 0 Multiplicity = 1 Z-Matrix found in chk file. C,0,0.010583,3.022899,0.170131 C,0,0.609711,2.46829,-1.03964 C,0,1.236103,1.289956,-1.200179 C,0,0.403456,2.745039,1.421831 H,0,-0.779176,3.753878,0.022958 H,0,0.526224,3.094442,-1.924848 H,0,1.628938,1.082522,-2.192384 H,0,-0.110737,3.200272,2.261042 C,0,1.123948,0.410001,1.236859 O,0,0.655678,-0.424523,1.980612 C,0,1.527863,1.790317,1.733142 H,0,2.442673,2.104263,1.217844 H,0,1.715488,1.734853,2.804738 C,0,1.370778,0.108876,-0.262173 C,0,2.821723,-0.443733,-0.286491 C,0,3.88051,0.293101,-0.831519 C,0,3.113336,-1.691559,0.284969 C,0,5.180816,-0.212699,-0.836439 H,0,3.697956,1.271463,-1.257441 C,0,4.410322,-2.197064,0.280564 H,0,2.328385,-2.27059,0.75396 C,0,5.451156,-1.461924,-0.285724 H,0,5.980599,0.376608,-1.270698 H,0,4.607143,-3.166086,0.725249 H,0,6.460919,-1.856084,-0.289766 C,0,0.373981,-1.005239,-0.746438 H,0,0.719122,-1.327713,-1.735465 H,0,0.457242,-1.859233,-0.075917 C,0,-1.064641,-0.582681,-0.832437 H,0,-1.291092,0.202098,-1.547998 C,0,-2.046557,-1.131622,-0.106191 H,0,-1.779507,-1.9061,0.609916 C,0,-3.48151,-0.807494,-0.151406 C,0,-4.352618,-1.476985,0.724058 C,0,-4.035311,0.14206,-1.029332 C,0,-5.71993,-1.210636,0.729052 H,0,-3.94732,-2.214766,1.408915 C,0,-5.399507,0.408519,-1.025054 H,0,-3.396837,0.676669,-1.722819 C,0,-6.250692,-0.265443,-0.146017 H,0,-6.369149,-1.741883,1.416142 H,0,-5.803334,1.144755,-1.711292 H,0,-7.314074,-0.055052,-0.146421 Recover connectivity data from disk. 6-311++G(2d,p) (5D, 7F) 807 A 761 A 761 1146 807 80 80 1752.9947119465 43 43 43 1.00e+00 60 F 0.000000 1.459483 0.000000 2.526409 1.344102 0.000000 1.341010 2.485552 3.112154 0.000000 1.086144 2.170451 3.410033 2.091225 0.000000 2.158690 1.087488 2.070083 3.367108 2.435749 0.000000 3.459135 2.070748 1.087115 4.162730 4.224085 2.309843 0.000000 2.101925 3.456782 4.176522 1.084392 2.400481 4.235398 5.229181 0.000000 3.033929 3.111823 2.593464 2.450658 4.034470 4.190452 3.530865 3.218542 0.000000 3.946987 4.182392 3.659749 3.228308 4.832210 5.258564 4.542281 3.715531 1.211972 0.000000 2.502878 2.998495 2.989959 1.507548 3.478898 4.010600 3.990106 2.225233 1.521419 2.393212 0.000000 2.802973 2.930614 2.822365 2.147233 3.811731 3.811790 3.651818 2.968063 2.147073 3.189032 1.095888 0.000000 3.392185 4.066929 4.057968 2.157391 4.247130 5.062787 5.040263 2.403780 2.136211 2.542693 1.089311 1.784235 0.000000 3.244772 2.598175 1.514247 3.274284 4.241420 3.520137 2.177234 4.256551 1.548773 2.413704 2.614039 2.705731 3.488348 0.000000 4.486485 3.733645 2.520852 4.351396 5.539149 4.524623 2.717465 5.326164 2.435549 3.135582 3.277800 2.983117 3.940265 1.552807 0.000000 4.840603 3.933559 2.850003 4.814508 5.866837 4.504899 2.746765 5.826288 3.448259 4.338503 3.788679 3.089915 4.470831 2.580087 1.400361 0.000000 5.645031 5.032601 3.823493 5.321589 6.698737 5.872158 4.004528 6.183003 3.046361 3.243558 4.090769 3.965893 4.476998 2.564652 1.403095 2.402910 0.000000 6.181714 5.303206 4.236867 6.055672 7.210673 5.812662 4.016469 7.017357 4.598315 5.334559 4.894781 4.133500 5.390698 3.866469 2.433339 1.395225 2.778319 0.000000 4.324605 3.319200 2.462588 4.494848 5.276980 3.718678 2.278300 5.532284 3.686349 4.755714 3.731233 2.897642 4.543810 2.785305 2.156948 1.082556 3.391210 2.139826 0.000000 6.827731 6.160610 4.942426 6.463888 7.900061 6.924601 4.960570 7.313925 4.302504 4.486582 5.130084 4.821986 5.393844 3.853667 2.432975 2.778192 1.392023 2.403968 3.860519 0.000000 5.808105 5.350498 4.205856 5.413681 6.818029 6.261578 4.518133 6.176645 2.978158 2.776794 4.253304 4.400862 4.541465 2.758876 2.159474 3.390479 1.082302 3.860136 4.297394 2.136345 0.000000 7.065499 6.281287 5.116224 6.789224 8.131231 6.906675 4.971811 7.691342 4.954502 5.404543 5.481343 4.901977 5.807371 4.372351 2.819686 2.417630 2.417400 1.391738 3.389594 1.394435 3.389186 0.000000 6.687297 5.768445 4.832124 6.630513 7.666424 6.129008 4.503862 7.586214 5.465896 6.290279 5.554141 4.657741 6.053526 4.726442 3.408830 2.147144 3.862462 1.084212 2.451816 3.390571 4.944246 2.151902 0.000000 7.729169 7.130252 5.909949 7.286811 8.797247 7.929131 5.952559 8.071404 5.018246 4.970531 5.921465 5.718755 6.058477 4.708974 3.409186 3.862318 2.144653 3.389759 4.944646 1.084199 2.448566 2.153739 4.291954 0.000000 8.100791 7.314312 6.166451 7.796971 9.164521 7.899481 5.966859 8.675253 5.995747 6.395687 6.459368 5.839823 6.707451 5.456314 3.903651 3.401618 3.400544 2.153655 4.283913 2.155572 4.282408 1.083974 2.485528 2.486533 0.000000 4.147053 3.493843 2.493402 4.332072 4.956908 4.268397 2.832741 5.192900 2.549279 2.802389 3.910869 4.219821 4.681730 1.571423 2.553092 3.740143 3.006477 4.872564 4.061195 4.332116 2.769838 5.118449 5.798148 4.975418 6.163059 0.000000 4.802202 3.860801 2.721395 5.162894 5.582071 4.430410 2.616443 6.096178 3.466734 3.824788 4.733646 4.844700 5.566462 2.158479 2.702199 3.665860 3.153854 4.685960 3.982170 4.294776 3.110624 4.950950 5.550122 4.954941 5.944531 1.096032 0.000000 4.908692 4.436154 3.433363 4.842051 5.748523 5.287930 3.808704 5.602015 2.705051 2.515369 4.211667 4.617906 4.774810 2.177772 2.763829 4.113665 2.685738 5.059804 4.658270 3.983472 2.087843 5.014085 6.077332 4.423959 6.007485 1.088961 1.762156 0.000000 3.893771 3.486375 2.989218 4.279107 4.429327 4.152764 3.446408 4.978984 3.171329 3.301175 4.351367 4.870788 5.131191 2.595133 3.926982 5.022102 4.464717 6.256408 5.128431 5.815516 4.108323 6.597543 7.123743 6.424134 7.651804 1.501860 2.133622 2.125567 0.000000 3.550105 3.001184 2.773288 4.261212 3.917282 3.436613 3.117203 4.989095 3.692028 4.078438 4.608126 5.020868 5.507737 2.957632 4.350143 5.221790 5.132708 6.524107 5.110633 6.450251 4.951142 7.058343 7.279069 7.162506 8.118678 2.207403 2.533067 3.077788 1.085903 0.000000 4.644160 4.570170 4.223353 4.833830 5.048866 5.271274 4.771153 5.302499 3.772597 3.486662 4.969643 5.690097 5.553663 3.638866 4.919944 6.138897 5.204905 7.322063 6.332426 6.555611 4.601872 7.507132 8.250216 7.007286 8.540240 2.506969 3.215893 2.607555 1.339003 2.104363 0.000000 5.262401 5.250208 4.752381 5.201695 5.777589 6.061918 5.329376 5.620146 3.766621 3.162911 5.085650 5.854861 5.503524 3.839917 4.910538 6.240994 4.908312 7.307917 6.602010 6.205410 4.126546 7.299449 8.304620 6.510773 8.289545 2.699770 3.475412 2.340002 2.083951 3.056083 1.088091 0.000000 5.193266 5.315808 5.268310 5.494409 5.304633 5.867890 5.818456 5.765779 4.961836 4.669956 5.949282 6.741596 6.497007 4.939302 6.315166 7.474838 6.668132 8.709704 7.555800 8.024869 6.059308 8.957614 9.601376 8.470997 9.998529 3.906146 4.519423 4.077453 2.521032 2.787055 1.471799 2.164107 0.000000 6.292322 6.580314 6.526289 6.397860 6.373614 7.191505 7.129917 6.498662 5.815192 5.269690 6.802468 7.697087 7.174053 6.020371 7.318469 8.563727 7.481932 9.742686 8.734532 8.803654 6.728039 9.855652 10.685983 9.117586 10.867573 4.972488 5.638624 4.890892 3.746098 4.165873 2.475178 2.611143 1.404808 0.000000 5.109521 5.194967 5.397653 5.699680 4.975436 5.506915 5.858402 5.965023 5.641398 5.602335 6.426268 7.131922 7.092868 5.460351 6.921985 7.919733 7.496179 9.224969 7.818632 8.860928 7.035456 9.649807 10.021563 9.418832 10.710293 4.564886 5.026280 5.009711 3.064131 2.793449 2.535665 3.459876 1.406806 2.407565 0.000000 7.146607 7.531741 7.639456 7.322784 7.039604 8.036873 8.234028 7.298366 7.051454 6.544674 7.908503 8.823580 8.262555 7.280232 8.635931 9.842005 8.857488 11.057708 9.939997 10.188041 8.117851 11.219897 11.975839 10.510577 12.240412 6.273357 6.895574 6.263075 4.950181 5.176425 3.767963 4.003098 2.438904 1.393021 2.785613 0.000000 6.680772 6.978035 6.779257 6.597657 6.898023 7.701575 7.411890 6.690899 5.712860 4.971861 6.791424 7.715085 7.043806 6.039372 7.199368 8.519616 7.168672 9.611075 8.815526 8.433485 6.310036 9.579662 10.604674 8.634306 10.552043 4.978167 5.696461 4.661684 3.999650 4.651894 2.661136 2.330898 2.152207 1.085180 3.392259 2.147705 0.000000 6.126379 6.352446 6.696187 6.717213 5.799760 6.567960 7.156534 6.823738 6.904471 6.811259 7.583236 8.331022 8.188383 6.819716 8.298219 9.282752 8.865381 10.600223 9.141253 10.233594 8.370354 11.035491 11.382802 10.769141 12.097057 5.950588 6.399750 6.351777 4.450915 4.146704 3.802449 4.597281 2.433241 2.776778 1.389982 2.408573 3.861952 0.000000 4.549568 4.441741 4.702489 5.348757 4.401034 4.612684 5.063953 5.747884 5.410019 5.599188 6.118541 6.692190 6.910455 5.018568 6.479879 7.341752 7.212633 8.669070 7.134875 8.557080 6.899198 9.215520 9.393123 9.209967 10.278319 4.242782 4.578081 4.898674 2.796047 2.165627 2.776087 3.837721 2.163157 3.396903 1.083688 3.869154 4.297812 2.137631 0.000000 7.079315 7.438883 7.718978 7.469862 6.791243 7.770435 8.251860 7.450111 7.533517 7.228126 8.262161 9.113189 8.727437 7.631541 9.075254 10.169717 9.481802 11.452460 10.127830 10.842986 8.856135 11.763687 12.299659 11.272330 12.811552 6.692839 7.227245 6.895031 5.240891 5.175111 4.292622 4.822311 2.821740 2.414032 2.419549 1.393142 3.394583 1.396942 3.393872 0.000000 8.059570 8.512397 8.595175 8.124080 7.961919 9.060818 9.217815 8.019132 7.798029 7.169537 8.656773 9.616671 8.909391 8.133174 9.436964 10.688716 9.549849 11.866517 10.843196 10.848674 8.738714 11.945473 12.814967 11.089846 12.943485 7.119635 7.768381 6.988535 5.876875 6.192887 4.623280 4.662808 3.415955 2.148383 3.869933 1.084344 2.467575 3.394683 4.953495 2.152730 0.000000 6.392872 6.582553 7.059461 7.134536 5.920921 6.626476 7.448086 7.239492 7.564304 7.603396 8.125720 8.803245 8.790644 7.391947 8.885098 9.760950 9.567483 11.102234 9.512967 10.929502 9.157887 11.640041 11.817159 11.528144 12.705813 6.611553 6.975394 7.133948 5.119730 4.612548 4.676710 5.557599 3.411068 3.861221 2.143915 3.392654 4.946399 1.084455 2.451625 2.153804 4.293445 0.000000 7.951389 8.363699 8.719230 8.358241 7.565813 8.634372 9.244323 8.263236 8.563291 8.256980 9.225941 10.085533 9.666752 8.687170 10.144214 11.220930 10.563860 12.514921 11.147144 11.926106 9.934602 12.843278 13.349107 12.351265 13.892973 7.769753 8.287157 7.978308 6.309075 6.189253 5.376556 5.884714 3.905732 3.398507 3.401275 2.154791 4.291674 2.156956 4.285463 1.083995 2.485937 2.484088 0.000000 C22H20O 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 0 0 0 0 280.23479999999984 AuxInfo=1/0/N:40,22,1,36,38,18,20,4,2,29,34,35,31,16,17,11,3,26,33,15,9,14,10/E:(4,5)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.3,20.3,21.3,23.1/rA:43nC3C3C3C3HHHHC3O1CHHCC3C3C3C3HC3HC3HHHCHHC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s2;s3;s4;;s9;s4s9;s11;s11;s3s9;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s26;s29;s29;s31;s31;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;/rC:.0106,3.0229,.1701;.6097,2.4683,-1.0396;1.2361,1.29,-1.2002;.4035,2.745,1.4218;-.7792,3.7539,.023;.5262,3.0944,-1.9248;1.6289,1.0825,-2.1924;-.1107,3.2003,2.261;1.1239,.41,1.2369;.6557,-.4245,1.9806;1.5279,1.7903,1.7331;2.4427,2.1043,1.2178;1.7155,1.7349,2.8047;1.3708,.1089,-.2622;2.8217,-.4437,-.2865;3.8805,.2931,-.8315;3.1133,-1.6916,.285;5.1808,-.2127,-.8364;3.698,1.2715,-1.2574;4.4103,-2.1971,.2806;2.3284,-2.2706,.754;5.4512,-1.4619,-.2857;5.9806,.3766,-1.2707;4.6071,-3.1661,.7252;6.4609,-1.8561,-.2898;.374,-1.0052,-.7464;.7191,-1.3277,-1.7355;.4572,-1.8592,-.0759;-1.0646,-.5827,-.8324;-1.2911,.2021,-1.548;-2.0466,-1.1316,-.1062;-1.7795,-1.9061,.6099;-3.4815,-.8075,-.1514;-4.3526,-1.477,.7241;-4.0353,.1421,-1.0293;-5.7199,-1.2106,.7291;-3.9473,-2.2148,1.4089;-5.3995,.4085,-1.0251;-3.3968,.6767,-1.7228;-6.2507,-.2654,-.146;-6.3691,-1.7419,1.4161;-5.8033,1.1448,-1.7113;-7.3141,-.0551,-.1464; 0.5509437 0.1319412 0.1212795 15 -925.508530552 1 Singlet-A 4.3582 284.48 0.0205 0.000 75 82 0.28354 75 83 0.13636 75 93 0.10480 75 95 -0.15318 78 82 -0.24377 78 83 -0.12794 79 81 0.15111 79 82 0.35827 79 83 0.12055 79 95 -0.13462 -925.348369057 2 Singlet-A 4.7974 258.44 0.5960 0.000 80 81 0.58495 80 82 -0.25793 80 83 0.10481 80 88 0.15447 3 Singlet-A 5.0634 244.86 0.0706 0.000 74 88 0.10110 77 81 -0.34009 77 82 0.19110 77 83 -0.10078 79 81 -0.17180 79 82 -0.16007 79 83 0.15655 80 81 -0.13793 80 88 0.42907 4 Singlet-A 5.1342 241.49 0.2005 0.000 77 81 -0.16957 77 82 0.10164 78 82 0.13497 79 81 0.35745 79 82 0.28805 79 83 -0.29593 80 81 -0.12403 80 82 0.19694 80 88 0.17788 5 Singlet-A 5.3180 233.14 0.0241 0.000 75 86 0.13064 76 82 -0.21710 76 83 -0.25627 78 82 0.19227 78 86 0.30830 79 82 0.15196 79 83 0.30451 80 82 0.15002 6 Singlet-A 5.3558 231.50 0.0218 0.000 75 82 -0.10428 75 86 -0.11620 76 82 0.21463 76 83 0.21731 78 82 0.12934 78 86 -0.26019 79 82 0.20117 79 83 0.30910 79 95 -0.10271 80 82 0.21312 7 Singlet-A 5.6655 218.84 0.1032 0.000 75 83 0.11001 78 82 -0.11365 78 83 -0.23319 79 82 -0.16317 80 81 0.25736 80 82 0.39099 80 83 -0.33774 8 Singlet-A 5.7863 214.27 0.1477 0.000 74 82 -0.10796 75 81 0.18165 75 82 0.26958 76 86 0.14093 78 83 0.32397 79 82 -0.12729 80 82 0.28882 80 83 0.28803 9 Singlet-A 5.9200 209.43 0.0231 0.000 75 82 0.17686 75 83 0.23787 76 86 0.22004 78 81 0.28810 78 82 0.32541 80 82 -0.15504 80 83 -0.19878 80 95 0.10093 10 Singlet-A 6.0140 206.16 0.0037 0.000 79 81 0.50372 79 82 -0.28434 79 83 0.31546 11 Singlet-A 6.0920 203.52 0.2841 0.000 75 83 -0.10188 77 81 0.34892 77 82 -0.18521 78 81 -0.14169 78 83 0.21205 80 83 -0.22606 80 88 0.37960 12 Singlet-A 6.1274 202.34 0.1323 0.000 74 83 -0.10167 75 83 0.10881 77 81 0.21743 77 82 -0.12220 78 81 0.15440 78 83 -0.23385 80 83 0.27792 80 84 0.24999 80 85 0.13325 80 87 0.15745 80 88 0.24457 80 94 -0.10200 13 Singlet-A 6.1375 202.01 0.0404 0.000 78 81 -0.10703 78 83 0.15724 80 83 -0.18733 80 84 0.43781 80 85 0.23579 80 88 -0.12290 80 90 -0.12793 80 94 -0.12615 80 100 0.10388 80 101 -0.11572 14 Singlet-A 6.3849 194.18 0.5041 0.000 74 81 0.15081 76 86 0.10742 77 88 0.51788 78 81 -0.10434 79 84 0.19430 79 87 -0.11681 79 89 -0.10768 80 104 0.10371 15 Singlet-A 6.3962 193.84 0.1381 0.000 77 88 -0.22005 79 84 0.42398 79 87 -0.24569 79 89 -0.23633 16 Singlet-A 6.4514 192.18 0.2264 0.000 76 81 0.17453 76 82 0.35638 76 86 0.31523 77 88 -0.11710 78 82 -0.15599 78 86 0.26078 79 86 -0.20023 17 Singlet-A 6.4809 191.31 0.3006 0.000 75 81 -0.22721 75 82 -0.21636 76 81 -0.11385 76 82 -0.19137 76 83 -0.14923 76 86 0.31116 78 82 -0.26213 78 86 -0.25100 78 95 0.10358 79 86 0.11144 18 Singlet-A 6.6138 187.46 0.0062 0.000 80 87 0.46875 80 89 -0.16975 80 91 0.22725 80 95 0.16022 80 98 0.13246 19 Singlet-A 6.6393 186.74 0.0460 0.000 75 86 0.12115 76 81 0.13059 76 82 0.17149 78 86 0.13384 79 86 0.53015 79 87 0.10078 80 86 0.10191 20 Singlet-A 6.6669 185.97 0.0071 0.000 75 81 -0.14976 75 82 0.15357 75 83 -0.15011 76 86 -0.17250 77 88 0.22105 78 81 0.35773 78 82 -0.20353 78 83 0.19812 78 84 0.11361 80 85 -0.12885 80 90 -0.11640 21 Singlet-A 6.6991 185.08 0.0038 0.000 75 81 -0.10592 78 81 0.10109 78 84 -0.11178 79 86 -0.13481 80 85 0.30982 80 87 0.11772 80 90 0.39687 80 94 0.12562 80 97 -0.10516 22 Singlet-A 6.7367 184.04 0.1438 0.000 75 81 0.14222 75 82 0.15723 75 83 -0.14629 76 83 -0.11715 76 86 0.18252 78 81 0.14835 78 83 -0.11653 78 85 -0.11982 78 95 -0.10431 79 82 0.11679 79 86 0.15909 79 87 -0.12480 79 93 -0.19080 79 95 0.20322 79 96 0.11881 80 90 0.17832 23 Singlet-A 6.8047 182.20 0.0547 0.000 75 81 -0.16121 75 83 0.32672 76 81 -0.16416 76 82 -0.12090 76 83 0.29176 78 81 -0.10443 78 83 0.11196 78 84 0.12635 78 85 -0.11163 78 86 0.15773 79 86 0.13861 79 89 0.12419 79 95 0.10118 80 86 0.11228 24 Singlet-A 6.8422 181.20 0.0048 0.000 73 83 0.10067 75 85 0.11152 78 84 -0.23705 78 85 0.31182 78 87 -0.10855 79 85 -0.14591 79 89 0.15528 79 90 -0.10378 79 92 0.10405 79 94 0.11289 79 95 0.10822 79 96 0.13692 80 90 -0.11247 25 Singlet-A 6.8578 180.79 0.0369 0.000 73 82 -0.10806 78 84 0.10549 78 85 -0.10278 79 85 -0.16741 79 87 -0.18411 79 89 0.34662 79 90 -0.11048 79 91 0.15937 79 93 0.23193 79 95 -0.20937 26 Singlet-A 6.8608 180.71 0.0972 0.000 75 81 0.10305 75 83 -0.22668 76 81 -0.23133 76 82 -0.16510 76 83 0.32542 76 84 0.10008 76 86 0.22417 78 81 0.12985 78 83 -0.14719 79 95 -0.11577 80 86 0.14822 27 Singlet-A 6.8992 179.71 0.0017 0.000 77 84 0.45128 77 85 0.36754 77 87 0.19126 77 89 0.10058 77 118 -0.10899 80 87 0.10056 28 Singlet-A 6.9423 178.59 0.0157 0.000 73 81 -0.11678 73 82 -0.11089 73 83 0.13485 74 81 0.15153 75 83 -0.10489 78 85 -0.13882 79 89 -0.10672 80 86 -0.14405 80 89 0.31168 80 92 0.18076 80 94 0.12163 80 101 0.15357 29 Singlet-A 6.9523 178.34 0.0033 0.000 76 84 -0.34539 76 85 0.44865 76 105 0.10698 30 Singlet-A 6.9708 177.86 0.0544 0.000 73 81 0.32095 73 82 0.27570 73 83 -0.22785 76 85 0.12140 80 89 0.19324 80 92 0.10377 31 Singlet-A 7.0388 176.14 0.0625 0.000 79 85 0.29040 79 87 -0.14333 79 89 0.14308 79 90 -0.12040 79 91 -0.18342 79 92 -0.26078 79 93 -0.18629 79 97 -0.11298 79 99 0.14181 32 Singlet-A 7.0681 175.41 0.0315 0.000 75 81 -0.15861 75 82 0.14439 75 83 0.10457 76 86 0.10355 78 92 -0.11429 78 93 0.14820 78 95 -0.21609 78 96 -0.14411 80 86 0.14316 80 89 0.24314 80 93 0.10888 80 95 -0.20926 33 Singlet-A 7.1466 173.49 0.0520 0.000 70 81 -0.15676 71 81 -0.16787 72 81 -0.11339 72 82 0.12987 75 81 0.15308 75 82 -0.12612 75 86 -0.18927 80 86 0.37687 80 89 0.10251 34 Singlet-A 7.1523 173.35 0.0193 0.000 69 81 -0.10468 69 83 0.10659 70 82 -0.12232 70 83 0.11413 71 81 0.13608 71 82 -0.14674 71 83 0.10091 72 81 0.29165 72 83 -0.11648 74 81 -0.16152 78 89 0.11328 79 90 -0.14824 79 97 -0.12360 79 99 0.12625 35 Singlet-A 7.1793 172.70 0.0469 0.000 70 81 0.13714 71 81 0.26888 71 82 -0.13589 72 81 0.13596 72 82 -0.13698 75 86 -0.14709 78 89 -0.10121 78 95 0.12405 79 90 0.11864 80 86 0.29495 36 Singlet-A 7.2128 171.89 0.0081 0.000 69 81 0.11256 69 83 -0.14072 70 81 0.12516 70 83 -0.11155 71 81 0.11751 72 81 -0.15713 72 82 -0.15859 72 83 0.15861 74 81 -0.14695 74 82 0.13232 80 91 0.22280 80 95 -0.16721 80 103 0.12233 80 104 0.13886 37 Singlet-A 7.2267 171.56 0.0073 0.000 74 81 0.33687 74 82 -0.16831 78 89 0.10872 79 87 0.10164 79 90 -0.16697 79 97 -0.11003 80 86 0.12835 80 102 0.11868 80 104 -0.15343 38 Singlet-A 7.2601 170.78 0.0562 0.000 74 81 0.21944 74 82 -0.15235 79 90 0.11009 80 91 0.28731 80 92 -0.17448 80 93 -0.11411 80 95 -0.18724 80 96 0.20054 80 103 0.10035 39 Singlet-A 7.2783 170.35 0.0613 0.000 68 81 0.12703 70 81 -0.11362 71 81 0.29481 71 82 -0.17967 75 81 0.14753 75 83 0.13314 76 81 -0.22364 76 82 0.14979 76 92 -0.10302 76 93 0.17012 76 95 -0.19144 78 81 0.10129 40 Singlet-A 7.2948 169.96 0.0160 0.000 74 81 0.10003 77 87 -0.12104 77 91 -0.10333 80 84 0.16127 80 92 -0.14085 80 93 0.26443 80 95 0.11867 80 96 0.18912 80 97 -0.11878 80 100 -0.12936 80 101 0.10831 80 102 -0.22270 80 103 0.11822 80 107 0.24926 80 111 -0.12300 PT121159.800S 2025-06-10T21:08:46.000 -19.25241 -10.39132 -10.33116 -10.31474 -10.30535 -10.30236 -10.30168 -10.29889 -10.29793 -10.29707 -10.29637 -10.29595 -10.29528 -10.29508 -10.29493 -10.29424 -10.29316 -10.29272 -10.29238 -10.29202 -10.29185 -10.29155 -10.29094 -1.16419 -0.98018 -0.96879 -0.94975 -0.92027 -0.89705 -0.87088 -0.85740 -0.85381 -0.85155 -0.83242 -0.79896 -0.75555 -0.72654 -0.71401 -0.70399 -0.69607 -0.69332 -0.65224 -0.63320 -0.62189 -0.61144 -0.60458 -0.59611 -0.57107 -0.56220 -0.55554 -0.55141 -0.54749 -0.53923 -0.53415 -0.52796 -0.52125 -0.51386 -0.51060 -0.50037 -0.49093 -0.48444 -0.47345 -0.47273 -0.46395 -0.46260 -0.44788 -0.44220 -0.43635 -0.43490 -0.42690 -0.42310 -0.41398 -0.39668 -0.38617 -0.35741 -0.34008 -0.33833 -0.33012 -0.31415 -0.30019 0.01507 0.02087 0.02695 0.03883 0.04393 0.04562 0.04673 0.04870 0.05379 0.05492 0.05655 0.06466 0.06608 0.06646 0.07011 0.07151 0.08009 0.08294 0.08528 0.08968 0.09632 0.10178 0.10488 0.10569 0.11191 0.11464 0.11738 0.11937 0.12417 0.12810 0.13320 0.13578 0.14518 0.14669 0.15096 0.15366 0.15486 0.16170 0.16266 0.16392 0.16760 0.17091 0.17239 0.17332 0.17382 0.17657 0.17739 0.17968 0.18019 0.18273 0.18485 0.18783 0.18861 0.18965 0.19153 0.19436 0.19706 0.19906 0.20375 0.20611 0.20737 0.20997 0.21245 0.21316 0.21779 0.22281 0.22364 0.22620 0.22833 0.23110 0.23424 0.23555 0.24004 0.24324 0.24442 0.24820 0.24979 0.25053 0.25305 0.25621 0.26130 0.26206 0.26435 0.26595 0.26855 0.27145 0.27435 0.28012 0.28330 0.28359 0.28587 0.28982 0.29162 0.29588 0.29821 0.30153 0.30323 0.30482 0.30840 0.31156 0.31450 0.31721 0.31915 0.32302 0.32754 0.33057 0.33366 0.33611 0.33805 0.34341 0.34473 0.34934 0.35201 0.35586 0.35675 0.36281 0.36300 0.36532 0.36568 0.36896 0.37195 0.37509 0.37875 0.37975 0.38603 0.38726 0.39139 0.39361 0.39589 0.39970 0.40320 0.40932 0.41528 0.41704 0.42387 0.42760 0.43144 0.43364 0.43469 0.44074 0.44239 0.45078 0.45283 0.45884 0.46813 0.47076 0.48005 0.48512 0.49216 0.49926 0.50832 0.51043 0.51460 0.52924 0.53772 0.54716 0.55222 0.56628 0.56889 0.57172 0.57688 0.57849 0.58785 0.59162 0.59991 0.60503 0.60591 0.60815 0.61259 0.61508 0.62054 0.62124 0.62422 0.62433 0.62848 0.63106 0.63536 0.63911 0.64232 0.64709 0.65057 0.65504 0.66144 0.66172 0.66923 0.67195 0.67651 0.68148 0.68962 0.69138 0.69611 0.69721 0.70306 0.71022 0.71539 0.71613 0.72324 0.72556 0.73213 0.73458 0.73594 0.74147 0.74367 0.74889 0.75407 0.75679 0.75895 0.76416 0.76696 0.77019 0.77301 0.77602 0.77926 0.78285 0.78556 0.79051 0.79410 0.79786 0.80907 0.81137 0.81329 0.81927 0.82706 0.82941 0.83341 0.83537 0.84018 0.84323 0.84547 0.84683 0.85291 0.85672 0.86348 0.86572 0.87197 0.87489 0.88352 0.88589 0.89032 0.89710 0.90197 0.90413 0.90947 0.91067 0.91262 0.91788 0.92166 0.92362 0.92389 0.92570 0.93299 0.93714 0.93907 0.94837 0.95058 0.95339 0.95650 0.95815 0.96122 0.96630 0.97403 0.98045 0.98313 0.99042 0.99354 1.01395 1.01807 1.02749 1.03079 1.04420 1.04886 1.05196 1.06125 1.07090 1.08626 1.08802 1.09308 1.10434 1.11490 1.11987 1.13335 1.13499 1.14669 1.15243 1.16788 1.18230 1.18707 1.19495 1.19936 1.20521 1.20960 1.21654 1.22290 1.23092 1.24210 1.25450 1.25871 1.25963 1.27434 1.28129 1.28589 1.29811 1.30038 1.30485 1.31347 1.31688 1.32270 1.33206 1.33380 1.34097 1.34944 1.35156 1.35544 1.36889 1.37594 1.37857 1.38861 1.39628 1.40550 1.41246 1.41700 1.42097 1.42812 1.43000 1.43699 1.44017 1.44915 1.45240 1.45559 1.46177 1.46296 1.46947 1.47145 1.48280 1.49263 1.50634 1.50997 1.52112 1.52401 1.53239 1.54991 1.55419 1.56014 1.57865 1.58843 1.59667 1.60447 1.60664 1.61812 1.62638 1.63097 1.63510 1.63540 1.65163 1.65462 1.66417 1.66934 1.67416 1.68533 1.69435 1.69640 1.70443 1.71049 1.71696 1.73425 1.74135 1.74864 1.76039 1.76784 1.77737 1.78251 1.79030 1.80255 1.80676 1.83843 1.84261 1.85221 1.86345 1.87144 1.88417 1.88668 1.89109 1.89624 1.91061 1.92678 1.94944 1.96275 1.97833 1.99049 2.00003 2.01496 2.02159 2.04005 2.04763 2.06163 2.07397 2.08150 2.09324 2.10391 2.11919 2.14305 2.18768 2.20048 2.20416 2.22404 2.24220 2.27177 2.28148 2.28764 2.30537 2.33848 2.36492 2.37803 2.39006 2.40993 2.42548 2.43634 2.44898 2.45584 2.46876 2.47702 2.48372 2.49001 2.49933 2.50480 2.53554 2.54377 2.58026 2.59915 2.65537 2.68493 2.69755 2.71330 2.72754 2.75008 2.75145 2.75361 2.75648 2.76127 2.76269 2.77311 2.78350 2.80064 2.82341 2.83999 2.84117 2.85247 2.85702 2.86063 2.86645 2.87071 2.87318 2.88323 2.89174 2.89942 2.90900 2.92915 2.93818 2.94155 2.94700 2.94912 2.95259 2.96043 2.96812 2.97307 2.98031 2.98877 2.99832 3.01947 3.02774 3.03585 3.04506 3.05859 3.07363 3.07630 3.08432 3.09320 3.10221 3.10584 3.11995 3.13647 3.14448 3.14808 3.16768 3.18369 3.19459 3.20935 3.22087 3.22104 3.23378 3.23843 3.23978 3.24901 3.25731 3.27280 3.27470 3.29409 3.29973 3.31406 3.32373 3.32659 3.34520 3.35610 3.36284 3.37018 3.38248 3.38472 3.39037 3.39580 3.39913 3.40336 3.41710 3.42853 3.43218 3.43536 3.43752 3.45359 3.46278 3.46685 3.47300 3.47822 3.48148 3.49685 3.49908 3.51616 3.52991 3.53443 3.54372 3.54916 3.55738 3.55873 3.56295 3.57405 3.58328 3.59311 3.60386 3.61295 3.61331 3.63496 3.63680 3.64533 3.64880 3.65145 3.66148 3.66264 3.66854 3.67309 3.67809 3.68389 3.68852 3.68958 3.70007 3.70518 3.70930 3.71242 3.71987 3.72681 3.72841 3.73394 3.74559 3.76242 3.77519 3.77685 3.77925 3.78886 3.79436 3.79890 3.80441 3.82084 3.83143 3.83345 3.83938 3.84621 3.85106 3.85532 3.86241 3.86329 3.87057 3.87380 3.87730 3.89803 3.90481 3.91864 3.92920 3.94069 3.94387 3.95339 3.96194 3.97623 3.97719 3.98615 3.98935 3.99332 3.99910 4.01505 4.02662 4.02819 4.03863 4.04635 4.05338 4.06009 4.06371 4.06988 4.07324 4.08253 4.10014 4.10736 4.11936 4.15126 4.15312 4.16317 4.18729 4.21044 4.21587 4.24140 4.25341 4.27827 4.30397 4.32846 4.36031 4.39345 4.42913 4.46365 4.49504 4.54388 4.57947 4.61077 4.63167 4.64553 4.65924 4.66323 4.69389 4.72008 4.74817 4.76464 4.90610 4.92712 4.94349 4.95630 5.02377 5.16715 5.23484 5.32058 5.39343 5.39472 5.54224 6.18415 6.97815 7.00369 7.18926 7.37518 7.39515 23.81529 23.84782 23.95733 24.00901 24.01813 24.02781 24.11849 24.13622 24.13725 24.15932 24.17277 24.20465 24.21079 24.23623 24.24900 24.26704 24.27196 24.28531 24.31704 24.32331 24.38624 24.41109 50.21645 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 40 41 42 43 C C C C H H H H C O C H H C C C C C H C H C H H H C H H C H C H C C C C H C H C H H H -0.285789 -0.029277 -0.524274 -0.041040 0.206629 0.202003 0.214171 0.204810 0.145666 -0.418445 -0.709346 0.175790 0.211244 0.510415 0.806656 -0.363282 -0.199190 -0.380427 0.208313 -0.465302 0.233315 -0.350606 0.211679 0.209193 0.200846 -0.352469 0.223881 0.105729 -0.034115 0.161374 -0.296145 0.169740 0.766141 -0.026863 -0.687952 -0.308905 0.190808 -0.291561 0.152649 -0.356442 0.204885 0.211480 0.194016 -0.00000 1.8317 2.2057 -2.2410 3.6390 -118.2401 -126.0775 -136.0771 -2.9827 -2.8943 -5.2132 8.5581 0.7207 -9.2789 -2.9827 -2.8943 -5.2132 12.1791 0.6389 -3.1395 10.3578 -5.8272 1.1379 -4.0326 24.0541 16.2258 15.8730 -8523.7113 -1850.9405 -945.3332 -146.5186 -147.8643 -94.8764 -56.8731 3.8721 5.2687 -1878.8595 -1810.5867 -433.2371 -177.3748 -1.3500 23.4432 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CAIO MAZZAND 2025-06-10T00:00:00.000 0 tropone completo fenile equatoriale 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-925.5085306 RMSD=5.301e-09 PG=C01 [X(C22H20O1)] 0 0.010583 3.022899 0.170131 0 0.609711 2.46829 -1.03964 0 1.236103 1.289956 -1.200179 0 0.403456 2.745039 1.421831 0 -0.779176 3.753878 0.022958 0 0.526224 3.094442 -1.924848 0 1.628938 1.082522 -2.192384 0 -0.110737 3.200272 2.261042 0 1.123948 0.410001 1.236859 0 0.655678 -0.424523 1.980612 0 1.527863 1.790317 1.733142 0 2.442673 2.104263 1.217844 0 1.715488 1.734853 2.804738 0 1.370778 0.108876 -0.262173 0 2.821723 -0.443733 -0.286491 0 3.88051 0.293101 -0.831519 0 3.113336 -1.691559 0.284969 0 5.180816 -0.212699 -0.836439 0 3.697956 1.271463 -1.257441 0 4.410322 -2.197064 0.280564 0 2.328385 -2.27059 0.75396 0 5.451156 -1.461924 -0.285724 0 5.980599 0.376608 -1.270698 0 4.607143 -3.166086 0.725249 0 6.460919 -1.856084 -0.289766 0 0.373981 -1.005239 -0.746438 0 0.719122 -1.327713 -1.735465 0 0.457242 -1.859233 -0.075917 0 -1.064641 -0.582681 -0.832437 0 -1.291092 0.202098 -1.547998 0 -2.046557 -1.131622 -0.106191 0 -1.779507 -1.9061 0.609916 0 -3.48151 -0.807494 -0.151406 0 -4.352618 -1.476985 0.724058 0 -4.035311 0.14206 -1.029332 0 -5.71993 -1.210636 0.729052 0 -3.94732 -2.214766 1.408915 0 -5.399507 0.408519 -1.025054 0 -3.396837 0.676669 -1.722819 0 -6.250692 -0.265443 -0.146017 0 -6.369149 -1.741883 1.416142 0 -5.803334 1.144755 -1.711292 0 -7.314074 -0.055052 -0.146421 Gaussian 16 10-Jun-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 123 C1[X(C22H20O)] RM062X TD-FC 6-311++G(2d,p) SP # m062x/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40) geom=allcheck 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 0 0 0 0 280.23479999999984 AuxInfo=1/0/N:40,22,1,36,38,18,20,4,2,29,34,35,31,16,17,11,3,26,33,15,9,14,10/E:(4,5)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.3,20.3,21.3,23.1/rA:43nC3C3C3C3HHHHC3O1CHHCC3C3C3C3HC3HC3HHHCHHC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s2;s3;s4;;s9;s4s9;s11;s11;s3s9;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s26;s29;s29;s31;s31;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;/rC:.0106,3.0229,.1701;.6097,2.4683,-1.0396;1.2361,1.29,-1.2002;.4035,2.745,1.4218;-.7792,3.7539,.023;.5262,3.0944,-1.9248;1.6289,1.0825,-2.1924;-.1107,3.2003,2.261;1.1239,.41,1.2369;.6557,-.4245,1.9806;1.5279,1.7903,1.7331;2.4427,2.1043,1.2178;1.7155,1.7349,2.8047;1.3708,.1089,-.2622;2.8217,-.4437,-.2865;3.8805,.2931,-.8315;3.1133,-1.6916,.285;5.1808,-.2127,-.8364;3.698,1.2715,-1.2574;4.4103,-2.1971,.2806;2.3284,-2.2706,.754;5.4512,-1.4619,-.2857;5.9806,.3766,-1.2707;4.6071,-3.1661,.7252;6.4609,-1.8561,-.2898;.374,-1.0052,-.7464;.7191,-1.3277,-1.7355;.4572,-1.8592,-.0759;-1.0646,-.5827,-.8324;-1.2911,.2021,-1.548;-2.0466,-1.1316,-.1062;-1.7795,-1.9061,.6099;-3.4815,-.8075,-.1514;-4.3526,-1.477,.7241;-4.0353,.1421,-1.0293;-5.7199,-1.2106,.7291;-3.9473,-2.2148,1.4089;-5.3995,.4085,-1.0251;-3.3968,.6767,-1.7228;-6.2507,-.2654,-.146;-6.3691,-1.7419,1.4161;-5.8033,1.1448,-1.7113;-7.3141,-.0551,-.1464; oldchk=tropone-crest-conf8-large-acetonitrile-ECD-CAM.chk chk=tropone-crest-conf8-large-acetonitrile-ECD-M062X.chk mem=32GB nprocshared=22 # m062x/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40) geom 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1112,11=9,14=-4,25=1,30=1,70=2201,72=2,74=-55/1,2,3,8 4//1 5/5=2,38=5,53=2/2 8/6=1,10=2,108=40/1 9/41=40,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 tropone completo fenile equatoriale Charge = 0 Multiplicity = 1 Z-Matrix found in chk file. C,0,0.010583,3.022899,0.170131 C,0,0.609711,2.46829,-1.03964 C,0,1.236103,1.289956,-1.200179 C,0,0.403456,2.745039,1.421831 H,0,-0.779176,3.753878,0.022958 H,0,0.526224,3.094442,-1.924848 H,0,1.628938,1.082522,-2.192384 H,0,-0.110737,3.200272,2.261042 C,0,1.123948,0.410001,1.236859 O,0,0.655678,-0.424523,1.980612 C,0,1.527863,1.790317,1.733142 H,0,2.442673,2.104263,1.217844 H,0,1.715488,1.734853,2.804738 C,0,1.370778,0.108876,-0.262173 C,0,2.821723,-0.443733,-0.286491 C,0,3.88051,0.293101,-0.831519 C,0,3.113336,-1.691559,0.284969 C,0,5.180816,-0.212699,-0.836439 H,0,3.697956,1.271463,-1.257441 C,0,4.410322,-2.197064,0.280564 H,0,2.328385,-2.27059,0.75396 C,0,5.451156,-1.461924,-0.285724 H,0,5.980599,0.376608,-1.270698 H,0,4.607143,-3.166086,0.725249 H,0,6.460919,-1.856084,-0.289766 C,0,0.373981,-1.005239,-0.746438 H,0,0.719122,-1.327713,-1.735465 H,0,0.457242,-1.859233,-0.075917 C,0,-1.064641,-0.582681,-0.832437 H,0,-1.291092,0.202098,-1.547998 C,0,-2.046557,-1.131622,-0.106191 H,0,-1.779507,-1.9061,0.609916 C,0,-3.48151,-0.807494,-0.151406 C,0,-4.352618,-1.476985,0.724058 C,0,-4.035311,0.14206,-1.029332 C,0,-5.71993,-1.210636,0.729052 H,0,-3.94732,-2.214766,1.408915 C,0,-5.399507,0.408519,-1.025054 H,0,-3.396837,0.676669,-1.722819 C,0,-6.250692,-0.265443,-0.146017 H,0,-6.369149,-1.741883,1.416142 H,0,-5.803334,1.144755,-1.711292 H,0,-7.314074,-0.055052,-0.146421 Recover connectivity data from disk. 6-311++G(2d,p) (5D, 7F) 807 A 761 A 761 1146 807 80 80 1752.9947119465 43 43 43 1.00e+00 60 F 0.000000 1.459483 0.000000 2.526409 1.344102 0.000000 1.341010 2.485552 3.112154 0.000000 1.086144 2.170451 3.410033 2.091225 0.000000 2.158690 1.087488 2.070083 3.367108 2.435749 0.000000 3.459135 2.070748 1.087115 4.162730 4.224085 2.309843 0.000000 2.101925 3.456782 4.176522 1.084392 2.400481 4.235398 5.229181 0.000000 3.033929 3.111823 2.593464 2.450658 4.034470 4.190452 3.530865 3.218542 0.000000 3.946987 4.182392 3.659749 3.228308 4.832210 5.258564 4.542281 3.715531 1.211972 0.000000 2.502878 2.998495 2.989959 1.507548 3.478898 4.010600 3.990106 2.225233 1.521419 2.393212 0.000000 2.802973 2.930614 2.822365 2.147233 3.811731 3.811790 3.651818 2.968063 2.147073 3.189032 1.095888 0.000000 3.392185 4.066929 4.057968 2.157391 4.247130 5.062787 5.040263 2.403780 2.136211 2.542693 1.089311 1.784235 0.000000 3.244772 2.598175 1.514247 3.274284 4.241420 3.520137 2.177234 4.256551 1.548773 2.413704 2.614039 2.705731 3.488348 0.000000 4.486485 3.733645 2.520852 4.351396 5.539149 4.524623 2.717465 5.326164 2.435549 3.135582 3.277800 2.983117 3.940265 1.552807 0.000000 4.840603 3.933559 2.850003 4.814508 5.866837 4.504899 2.746765 5.826288 3.448259 4.338503 3.788679 3.089915 4.470831 2.580087 1.400361 0.000000 5.645031 5.032601 3.823493 5.321589 6.698737 5.872158 4.004528 6.183003 3.046361 3.243558 4.090769 3.965893 4.476998 2.564652 1.403095 2.402910 0.000000 6.181714 5.303206 4.236867 6.055672 7.210673 5.812662 4.016469 7.017357 4.598315 5.334559 4.894781 4.133500 5.390698 3.866469 2.433339 1.395225 2.778319 0.000000 4.324605 3.319200 2.462588 4.494848 5.276980 3.718678 2.278300 5.532284 3.686349 4.755714 3.731233 2.897642 4.543810 2.785305 2.156948 1.082556 3.391210 2.139826 0.000000 6.827731 6.160610 4.942426 6.463888 7.900061 6.924601 4.960570 7.313925 4.302504 4.486582 5.130084 4.821986 5.393844 3.853667 2.432975 2.778192 1.392023 2.403968 3.860519 0.000000 5.808105 5.350498 4.205856 5.413681 6.818029 6.261578 4.518133 6.176645 2.978158 2.776794 4.253304 4.400862 4.541465 2.758876 2.159474 3.390479 1.082302 3.860136 4.297394 2.136345 0.000000 7.065499 6.281287 5.116224 6.789224 8.131231 6.906675 4.971811 7.691342 4.954502 5.404543 5.481343 4.901977 5.807371 4.372351 2.819686 2.417630 2.417400 1.391738 3.389594 1.394435 3.389186 0.000000 6.687297 5.768445 4.832124 6.630513 7.666424 6.129008 4.503862 7.586214 5.465896 6.290279 5.554141 4.657741 6.053526 4.726442 3.408830 2.147144 3.862462 1.084212 2.451816 3.390571 4.944246 2.151902 0.000000 7.729169 7.130252 5.909949 7.286811 8.797247 7.929131 5.952559 8.071404 5.018246 4.970531 5.921465 5.718755 6.058477 4.708974 3.409186 3.862318 2.144653 3.389759 4.944646 1.084199 2.448566 2.153739 4.291954 0.000000 8.100791 7.314312 6.166451 7.796971 9.164521 7.899481 5.966859 8.675253 5.995747 6.395687 6.459368 5.839823 6.707451 5.456314 3.903651 3.401618 3.400544 2.153655 4.283913 2.155572 4.282408 1.083974 2.485528 2.486533 0.000000 4.147053 3.493843 2.493402 4.332072 4.956908 4.268397 2.832741 5.192900 2.549279 2.802389 3.910869 4.219821 4.681730 1.571423 2.553092 3.740143 3.006477 4.872564 4.061195 4.332116 2.769838 5.118449 5.798148 4.975418 6.163059 0.000000 4.802202 3.860801 2.721395 5.162894 5.582071 4.430410 2.616443 6.096178 3.466734 3.824788 4.733646 4.844700 5.566462 2.158479 2.702199 3.665860 3.153854 4.685960 3.982170 4.294776 3.110624 4.950950 5.550122 4.954941 5.944531 1.096032 0.000000 4.908692 4.436154 3.433363 4.842051 5.748523 5.287930 3.808704 5.602015 2.705051 2.515369 4.211667 4.617906 4.774810 2.177772 2.763829 4.113665 2.685738 5.059804 4.658270 3.983472 2.087843 5.014085 6.077332 4.423959 6.007485 1.088961 1.762156 0.000000 3.893771 3.486375 2.989218 4.279107 4.429327 4.152764 3.446408 4.978984 3.171329 3.301175 4.351367 4.870788 5.131191 2.595133 3.926982 5.022102 4.464717 6.256408 5.128431 5.815516 4.108323 6.597543 7.123743 6.424134 7.651804 1.501860 2.133622 2.125567 0.000000 3.550105 3.001184 2.773288 4.261212 3.917282 3.436613 3.117203 4.989095 3.692028 4.078438 4.608126 5.020868 5.507737 2.957632 4.350143 5.221790 5.132708 6.524107 5.110633 6.450251 4.951142 7.058343 7.279069 7.162506 8.118678 2.207403 2.533067 3.077788 1.085903 0.000000 4.644160 4.570170 4.223353 4.833830 5.048866 5.271274 4.771153 5.302499 3.772597 3.486662 4.969643 5.690097 5.553663 3.638866 4.919944 6.138897 5.204905 7.322063 6.332426 6.555611 4.601872 7.507132 8.250216 7.007286 8.540240 2.506969 3.215893 2.607555 1.339003 2.104363 0.000000 5.262401 5.250208 4.752381 5.201695 5.777589 6.061918 5.329376 5.620146 3.766621 3.162911 5.085650 5.854861 5.503524 3.839917 4.910538 6.240994 4.908312 7.307917 6.602010 6.205410 4.126546 7.299449 8.304620 6.510773 8.289545 2.699770 3.475412 2.340002 2.083951 3.056083 1.088091 0.000000 5.193266 5.315808 5.268310 5.494409 5.304633 5.867890 5.818456 5.765779 4.961836 4.669956 5.949282 6.741596 6.497007 4.939302 6.315166 7.474838 6.668132 8.709704 7.555800 8.024869 6.059308 8.957614 9.601376 8.470997 9.998529 3.906146 4.519423 4.077453 2.521032 2.787055 1.471799 2.164107 0.000000 6.292322 6.580314 6.526289 6.397860 6.373614 7.191505 7.129917 6.498662 5.815192 5.269690 6.802468 7.697087 7.174053 6.020371 7.318469 8.563727 7.481932 9.742686 8.734532 8.803654 6.728039 9.855652 10.685983 9.117586 10.867573 4.972488 5.638624 4.890892 3.746098 4.165873 2.475178 2.611143 1.404808 0.000000 5.109521 5.194967 5.397653 5.699680 4.975436 5.506915 5.858402 5.965023 5.641398 5.602335 6.426268 7.131922 7.092868 5.460351 6.921985 7.919733 7.496179 9.224969 7.818632 8.860928 7.035456 9.649807 10.021563 9.418832 10.710293 4.564886 5.026280 5.009711 3.064131 2.793449 2.535665 3.459876 1.406806 2.407565 0.000000 7.146607 7.531741 7.639456 7.322784 7.039604 8.036873 8.234028 7.298366 7.051454 6.544674 7.908503 8.823580 8.262555 7.280232 8.635931 9.842005 8.857488 11.057708 9.939997 10.188041 8.117851 11.219897 11.975839 10.510577 12.240412 6.273357 6.895574 6.263075 4.950181 5.176425 3.767963 4.003098 2.438904 1.393021 2.785613 0.000000 6.680772 6.978035 6.779257 6.597657 6.898023 7.701575 7.411890 6.690899 5.712860 4.971861 6.791424 7.715085 7.043806 6.039372 7.199368 8.519616 7.168672 9.611075 8.815526 8.433485 6.310036 9.579662 10.604674 8.634306 10.552043 4.978167 5.696461 4.661684 3.999650 4.651894 2.661136 2.330898 2.152207 1.085180 3.392259 2.147705 0.000000 6.126379 6.352446 6.696187 6.717213 5.799760 6.567960 7.156534 6.823738 6.904471 6.811259 7.583236 8.331022 8.188383 6.819716 8.298219 9.282752 8.865381 10.600223 9.141253 10.233594 8.370354 11.035491 11.382802 10.769141 12.097057 5.950588 6.399750 6.351777 4.450915 4.146704 3.802449 4.597281 2.433241 2.776778 1.389982 2.408573 3.861952 0.000000 4.549568 4.441741 4.702489 5.348757 4.401034 4.612684 5.063953 5.747884 5.410019 5.599188 6.118541 6.692190 6.910455 5.018568 6.479879 7.341752 7.212633 8.669070 7.134875 8.557080 6.899198 9.215520 9.393123 9.209967 10.278319 4.242782 4.578081 4.898674 2.796047 2.165627 2.776087 3.837721 2.163157 3.396903 1.083688 3.869154 4.297812 2.137631 0.000000 7.079315 7.438883 7.718978 7.469862 6.791243 7.770435 8.251860 7.450111 7.533517 7.228126 8.262161 9.113189 8.727437 7.631541 9.075254 10.169717 9.481802 11.452460 10.127830 10.842986 8.856135 11.763687 12.299659 11.272330 12.811552 6.692839 7.227245 6.895031 5.240891 5.175111 4.292622 4.822311 2.821740 2.414032 2.419549 1.393142 3.394583 1.396942 3.393872 0.000000 8.059570 8.512397 8.595175 8.124080 7.961919 9.060818 9.217815 8.019132 7.798029 7.169537 8.656773 9.616671 8.909391 8.133174 9.436964 10.688716 9.549849 11.866517 10.843196 10.848674 8.738714 11.945473 12.814967 11.089846 12.943485 7.119635 7.768381 6.988535 5.876875 6.192887 4.623280 4.662808 3.415955 2.148383 3.869933 1.084344 2.467575 3.394683 4.953495 2.152730 0.000000 6.392872 6.582553 7.059461 7.134536 5.920921 6.626476 7.448086 7.239492 7.564304 7.603396 8.125720 8.803245 8.790644 7.391947 8.885098 9.760950 9.567483 11.102234 9.512967 10.929502 9.157887 11.640041 11.817159 11.528144 12.705813 6.611553 6.975394 7.133948 5.119730 4.612548 4.676710 5.557599 3.411068 3.861221 2.143915 3.392654 4.946399 1.084455 2.451625 2.153804 4.293445 0.000000 7.951389 8.363699 8.719230 8.358241 7.565813 8.634372 9.244323 8.263236 8.563291 8.256980 9.225941 10.085533 9.666752 8.687170 10.144214 11.220930 10.563860 12.514921 11.147144 11.926106 9.934602 12.843278 13.349107 12.351265 13.892973 7.769753 8.287157 7.978308 6.309075 6.189253 5.376556 5.884714 3.905732 3.398507 3.401275 2.154791 4.291674 2.156956 4.285463 1.083995 2.485937 2.484088 0.000000 C22H20O 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 0 0 0 0 280.23479999999984 AuxInfo=1/0/N:40,22,1,36,38,18,20,4,2,29,34,35,31,16,17,11,3,26,33,15,9,14,10/E:(4,5)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.3,20.3,21.3,23.1/rA:43nC3C3C3C3HHHHC3O1CHHCC3C3C3C3HC3HC3HHHCHHC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s2;s3;s4;;s9;s4s9;s11;s11;s3s9;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s26;s29;s29;s31;s31;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;/rC:.0106,3.0229,.1701;.6097,2.4683,-1.0396;1.2361,1.29,-1.2002;.4035,2.745,1.4218;-.7792,3.7539,.023;.5262,3.0944,-1.9248;1.6289,1.0825,-2.1924;-.1107,3.2003,2.261;1.1239,.41,1.2369;.6557,-.4245,1.9806;1.5279,1.7903,1.7331;2.4427,2.1043,1.2178;1.7155,1.7349,2.8047;1.3708,.1089,-.2622;2.8217,-.4437,-.2865;3.8805,.2931,-.8315;3.1133,-1.6916,.285;5.1808,-.2127,-.8364;3.698,1.2715,-1.2574;4.4103,-2.1971,.2806;2.3284,-2.2706,.754;5.4512,-1.4619,-.2857;5.9806,.3766,-1.2707;4.6071,-3.1661,.7252;6.4609,-1.8561,-.2898;.374,-1.0052,-.7464;.7191,-1.3277,-1.7355;.4572,-1.8592,-.0759;-1.0646,-.5827,-.8324;-1.2911,.2021,-1.548;-2.0466,-1.1316,-.1062;-1.7795,-1.9061,.6099;-3.4815,-.8075,-.1514;-4.3526,-1.477,.7241;-4.0353,.1421,-1.0293;-5.7199,-1.2106,.7291;-3.9473,-2.2148,1.4089;-5.3995,.4085,-1.0251;-3.3968,.6767,-1.7228;-6.2507,-.2654,-.146;-6.3691,-1.7419,1.4161;-5.8033,1.1448,-1.7113;-7.3141,-.0551,-.1464; 0.5509437 0.1319412 0.1212795 15 -925.438617400 1 Singlet-A 4.1450 299.12 0.0131 0.000 75 82 0.29175 75 83 0.17600 75 96 -0.16898 75 97 0.16277 78 82 0.20964 78 83 0.12984 79 82 0.27054 79 83 0.13249 79 96 -0.11457 79 97 0.10738 -925.286290312 2 Singlet-A 4.7926 258.70 0.5902 0.000 80 81 0.62212 80 82 -0.19949 80 89 -0.13923 3 Singlet-A 5.0969 243.26 0.0694 0.000 77 81 0.33167 77 82 -0.15616 79 81 0.20026 79 82 0.20855 79 83 -0.14011 80 81 0.13560 80 88 -0.13238 80 89 0.40250 4 Singlet-A 5.1647 240.06 0.2168 0.000 77 81 -0.20205 77 82 0.10053 79 81 0.36336 79 82 0.32603 79 83 -0.23456 80 81 -0.12360 80 82 0.19277 80 89 -0.20949 5 Singlet-A 5.3395 232.20 0.0230 0.000 78 82 -0.15405 79 81 -0.19713 79 82 0.18534 79 83 0.38365 80 81 0.12720 80 82 0.39152 6 Singlet-A 5.3949 229.82 0.0008 0.000 75 87 -0.12409 76 82 0.26840 76 83 0.35271 76 96 0.11892 78 87 0.40485 80 82 0.14708 80 87 -0.10228 7 Singlet-A 5.5099 225.02 0.0850 0.000 78 82 -0.10889 78 83 -0.13312 79 82 0.28388 79 83 0.17522 80 81 -0.19891 80 82 -0.35237 80 83 0.36856 8 Singlet-A 5.6989 217.56 0.0756 0.000 75 82 0.14039 78 83 -0.14686 79 81 0.16320 79 82 -0.23187 80 82 0.23206 80 83 0.49190 9 Singlet-A 5.7324 216.29 0.0047 0.000 80 84 0.58476 80 85 0.23642 80 86 0.15468 80 94 -0.10650 10 Singlet-A 5.7834 214.38 0.0006 0.000 78 81 -0.11087 79 81 0.45468 79 82 -0.20949 79 83 0.38829 80 82 -0.10367 11 Singlet-A 5.9331 208.97 0.0949 0.000 75 82 -0.17369 75 83 -0.16416 76 87 -0.17374 78 81 0.26018 78 82 0.39510 78 83 0.21252 79 83 0.13020 79 84 -0.11830 12 Singlet-A 6.0049 206.47 0.1285 0.000 75 81 -0.16350 75 83 0.10395 78 81 -0.30537 78 83 0.45858 79 83 -0.11875 80 83 0.20870 80 86 0.14716 13 Singlet-A 6.0415 205.22 0.0020 0.000 78 81 0.10164 78 82 0.10739 79 81 -0.10597 79 84 0.48047 79 86 -0.23434 79 88 -0.14297 79 90 -0.10540 80 86 -0.24600 14 Singlet-A 6.0536 204.81 0.3580 0.000 77 81 -0.42483 77 82 0.18396 79 84 -0.13612 80 86 -0.13266 80 88 -0.10186 80 89 0.43285 15 Singlet-A 6.1372 202.02 0.0413 0.000 77 81 -0.12275 78 81 0.11093 78 83 -0.13087 79 84 0.15462 80 83 -0.11628 80 85 -0.10943 80 86 0.49290 80 88 -0.13568 80 89 0.10039 80 91 0.22101 16 Singlet-A 6.2190 199.36 0.0231 0.000 80 84 -0.10756 80 85 0.42700 80 88 -0.23335 80 90 0.37435 17 Singlet-A 6.3590 194.97 0.0625 0.000 75 81 -0.14609 76 82 -0.18975 77 89 0.20933 78 81 -0.27340 78 82 0.28612 78 83 -0.17603 78 87 0.10245 80 87 -0.21031 80 88 0.11432 80 90 0.16614 18 Singlet-A 6.3699 194.64 0.0878 0.000 76 81 -0.12167 76 82 -0.23375 76 87 -0.13005 78 87 0.14439 79 85 0.12181 79 86 0.18427 79 87 0.49281 79 91 -0.10536 19 Singlet-A 6.3902 194.02 0.0716 0.000 76 87 -0.13122 78 81 0.18549 78 82 -0.21693 78 83 0.10523 78 84 0.13196 78 85 -0.15065 79 87 -0.19552 80 87 -0.23741 80 88 0.32654 80 89 0.11446 80 96 0.11450 20 Singlet-A 6.4076 193.49 0.0287 0.000 76 81 0.14458 76 82 0.21472 78 87 -0.14862 79 85 -0.12694 79 86 -0.10575 79 87 0.33020 79 88 0.27662 80 87 0.13404 80 88 0.25043 80 90 0.18047 21 Singlet-A 6.4367 192.62 0.1463 0.000 76 81 -0.18412 76 82 -0.28068 77 89 -0.15954 78 87 0.16390 79 85 -0.15001 79 86 -0.25121 79 88 0.33950 79 91 0.11544 22 Singlet-A 6.4912 191.00 0.0086 0.000 77 89 -0.16499 78 84 -0.25221 78 85 0.34791 79 85 0.21106 80 85 -0.12211 80 88 0.12899 80 90 0.22641 80 92 0.10796 23 Singlet-A 6.5002 190.74 0.5962 0.000 74 81 0.12353 75 81 0.12241 75 82 0.17651 76 87 -0.33989 77 88 -0.12023 77 89 0.36691 78 82 -0.11139 80 88 -0.15975 24 Singlet-A 6.5310 189.84 0.0017 0.000 78 85 -0.11370 79 82 0.10889 79 85 0.40130 79 86 -0.19411 79 88 0.17296 79 91 -0.16143 79 92 -0.20882 79 97 -0.13053 80 85 0.13106 80 90 -0.13629 25 Singlet-A 6.5658 188.83 0.0337 0.000 76 81 -0.20889 76 82 -0.15011 76 83 0.33659 78 81 -0.15249 79 87 -0.10449 80 87 0.41391 80 88 0.15777 80 90 0.10307 26 Singlet-A 6.5732 188.62 0.0375 0.000 75 81 -0.12207 75 82 -0.15396 75 83 0.23389 76 81 -0.13759 76 83 0.10066 76 87 0.26099 77 89 0.27917 78 81 0.28116 78 83 0.10232 27 Singlet-A 6.5925 188.07 0.0012 0.000 77 84 0.50866 77 85 0.33921 77 86 0.19570 77 88 0.10325 77 90 0.10265 28 Singlet-A 6.6425 186.65 0.0059 0.000 76 81 -0.19419 76 82 0.10756 76 84 -0.32803 76 85 0.46455 80 85 0.10433 29 Singlet-A 6.6735 185.79 0.0694 0.000 75 81 0.19142 75 82 0.11265 76 83 -0.11160 76 87 0.13072 78 83 0.10140 78 87 0.12955 79 83 0.11551 79 85 -0.11041 79 88 -0.17011 79 92 0.12638 79 93 0.11478 79 94 0.18351 79 95 0.10989 79 96 0.29058 79 97 -0.21422 30 Singlet-A 6.6939 185.22 0.0377 0.000 76 83 -0.13842 78 87 0.13813 79 87 -0.10885 79 96 -0.10291 80 84 0.10688 80 86 -0.10778 80 87 0.13246 80 90 0.12988 80 91 0.39727 80 92 -0.11826 80 94 0.13986 80 95 -0.24935 31 Singlet-A 6.7097 184.78 0.0418 0.000 75 81 -0.12756 75 83 0.12457 76 87 -0.16540 79 84 -0.18293 79 86 -0.18944 79 88 -0.17890 79 89 -0.13794 79 90 0.11928 79 94 0.11306 79 96 0.10559 80 84 -0.10899 80 85 0.14629 80 91 0.23901 80 92 -0.13291 80 93 0.10228 80 95 -0.12315 80 96 0.11422 32 Singlet-A 6.7128 184.70 0.0942 0.000 76 81 0.17755 76 83 -0.28239 78 87 0.28014 79 86 -0.15090 79 87 -0.10516 80 87 0.28646 80 91 -0.18367 80 94 -0.12136 33 Singlet-A 6.7297 184.23 0.0033 0.000 76 85 -0.11906 78 84 -0.14479 78 85 0.22904 79 84 0.15708 79 86 0.18174 79 89 0.10538 80 84 -0.17002 80 85 0.17627 80 92 -0.14229 80 93 0.17897 80 94 -0.16406 34 Singlet-A 6.7550 183.54 0.0645 0.000 75 81 -0.23468 75 83 0.25663 76 81 0.13530 76 87 -0.24378 78 83 -0.16432 79 84 0.12211 79 86 0.15630 79 88 0.13245 79 90 -0.17428 79 93 0.13494 79 96 0.11550 79 97 -0.19619 35 Singlet-A 6.8105 182.05 0.0039 0.000 80 93 0.44808 80 94 0.24324 80 95 0.20183 80 97 0.14678 80 101 -0.13663 80 102 0.20175 36 Singlet-A 6.8495 181.01 0.0157 0.000 74 81 -0.10862 75 81 0.12611 75 82 -0.10487 76 87 -0.11393 80 85 0.13010 80 87 0.15419 80 93 -0.11784 80 94 0.18749 80 95 0.23655 80 96 0.31163 80 97 -0.17696 37 Singlet-A 6.9088 179.46 0.0174 0.000 72 81 -0.15565 72 82 -0.18542 72 83 0.16328 73 81 0.27961 73 82 0.23239 73 83 -0.19292 77 82 0.14865 38 Singlet-A 6.9190 179.19 0.0072 0.000 77 81 0.29954 77 82 0.47016 77 83 -0.26581 77 84 0.10255 77 86 -0.12734 39 Singlet-A 6.9277 178.97 0.0806 0.000 72 81 -0.13343 75 83 -0.11552 76 81 0.37136 76 82 -0.29000 76 83 0.15073 76 85 0.14850 76 87 0.15540 40 Singlet-A 6.9504 178.38 0.0009 0.000 78 86 0.24473 78 88 0.10312 78 90 -0.16851 78 91 -0.13980 79 86 0.12030 79 88 0.12971 79 89 -0.24293 79 92 -0.10854 79 93 -0.19962 79 95 0.10437 80 90 0.11377 80 94 -0.20874 80 95 0.11312 80 102 0.13053 PT124717.900S 2025-06-10T22:43:37.000 -19.63127 -10.64639 -10.58394 -10.56944 -10.55940 -10.55729 -10.55702 -10.55272 -10.55246 -10.55166 -10.55156 -10.55121 -10.55021 -10.54991 -10.54945 -10.54893 -10.54811 -10.54767 -10.54732 -10.54718 -10.54691 -10.54624 -10.54606 -1.18453 -0.98189 -0.97074 -0.95013 -0.91923 -0.89495 -0.86738 -0.85344 -0.84984 -0.84754 -0.82700 -0.79166 -0.74579 -0.71565 -0.70246 -0.69225 -0.68366 -0.68097 -0.63842 -0.61891 -0.60599 -0.59592 -0.59290 -0.57911 -0.55434 -0.54377 -0.53835 -0.53188 -0.52797 -0.52473 -0.51648 -0.50962 -0.50196 -0.49458 -0.49137 -0.48080 -0.47095 -0.46365 -0.45341 -0.45284 -0.44458 -0.44295 -0.42729 -0.42046 -0.41374 -0.41250 -0.40407 -0.40019 -0.39101 -0.37443 -0.36346 -0.34036 -0.31646 -0.31451 -0.30781 -0.29130 -0.27721 -0.02016 -0.01420 -0.00807 -0.00362 0.00227 0.00482 0.00931 0.01107 0.01253 0.01381 0.01644 0.02405 0.02564 0.02743 0.03005 0.03446 0.03657 0.04412 0.04453 0.04779 0.05309 0.05786 0.06141 0.06497 0.06940 0.07026 0.07156 0.07411 0.08164 0.08546 0.08758 0.08867 0.09829 0.09965 0.10447 0.11008 0.11273 0.11602 0.11816 0.12180 0.12286 0.12517 0.12741 0.12938 0.13114 0.13253 0.13470 0.13507 0.13655 0.13906 0.14011 0.14089 0.14237 0.14470 0.14681 0.14876 0.15051 0.15300 0.15652 0.15905 0.16156 0.16246 0.16354 0.16639 0.17065 0.17414 0.17577 0.17771 0.17927 0.18258 0.18519 0.18813 0.18909 0.19283 0.19498 0.20000 0.20134 0.20259 0.20533 0.20750 0.21143 0.21423 0.21573 0.21825 0.22110 0.22360 0.22528 0.22914 0.23468 0.23523 0.23822 0.23999 0.24102 0.24528 0.24905 0.25026 0.25360 0.25546 0.25894 0.26131 0.26446 0.26689 0.26910 0.27491 0.27962 0.28338 0.28418 0.28578 0.29053 0.29632 0.30009 0.30317 0.30479 0.30802 0.31121 0.31581 0.31628 0.31820 0.32167 0.32465 0.32601 0.32819 0.33158 0.33340 0.33668 0.34008 0.34558 0.34626 0.34861 0.35397 0.35706 0.36211 0.36475 0.37160 0.37481 0.38121 0.38616 0.38684 0.39083 0.39369 0.39595 0.40260 0.40801 0.41452 0.41656 0.42256 0.43200 0.43801 0.44112 0.45008 0.45753 0.46423 0.47101 0.48016 0.49423 0.50102 0.50672 0.51951 0.52277 0.52681 0.53026 0.53229 0.54357 0.54581 0.55500 0.56022 0.56184 0.56364 0.56832 0.57128 0.57581 0.57758 0.57871 0.58086 0.58303 0.58627 0.59051 0.59436 0.59688 0.60305 0.60625 0.60845 0.61697 0.61833 0.62258 0.62566 0.63238 0.63669 0.64267 0.64572 0.64987 0.65252 0.65745 0.66521 0.67122 0.67315 0.67849 0.67972 0.68760 0.68916 0.69178 0.69487 0.69630 0.70318 0.70862 0.71297 0.71357 0.71806 0.72212 0.72634 0.72721 0.72952 0.73266 0.73647 0.73913 0.74304 0.74512 0.75452 0.76369 0.76688 0.76774 0.77753 0.78118 0.78478 0.78883 0.79037 0.79375 0.79976 0.80491 0.80857 0.81232 0.81391 0.82098 0.82260 0.82614 0.83331 0.84124 0.84333 0.84574 0.85235 0.85590 0.86038 0.86442 0.86592 0.87013 0.87244 0.87922 0.88045 0.88382 0.88633 0.89131 0.89425 0.89515 0.90013 0.90517 0.90759 0.91134 0.91400 0.91498 0.91850 0.92861 0.93070 0.93485 0.94460 0.94761 0.96488 0.96924 0.97724 0.98339 0.99404 0.99676 1.00217 1.00857 1.01902 1.03639 1.03716 1.04036 1.05174 1.06474 1.06918 1.08094 1.08278 1.09574 1.10174 1.11608 1.13159 1.13669 1.14353 1.14775 1.15543 1.16024 1.16707 1.17212 1.18097 1.19323 1.20384 1.20865 1.21274 1.22333 1.23034 1.23466 1.24666 1.25006 1.25314 1.25959 1.26803 1.27186 1.28256 1.28363 1.29220 1.29945 1.30286 1.31021 1.31923 1.32567 1.33251 1.33930 1.34772 1.35532 1.36265 1.36691 1.36943 1.37559 1.37967 1.38627 1.38968 1.39992 1.40311 1.40908 1.41178 1.41271 1.42011 1.42042 1.43330 1.44119 1.45474 1.45863 1.46715 1.47302 1.48168 1.49474 1.50099 1.50741 1.52775 1.53536 1.54412 1.55037 1.55418 1.56398 1.57186 1.57724 1.58170 1.58424 1.59939 1.60140 1.61310 1.61664 1.62281 1.63034 1.63956 1.64295 1.64785 1.65366 1.66254 1.68137 1.68674 1.69331 1.70701 1.71115 1.72413 1.72757 1.73050 1.74653 1.75099 1.77977 1.78776 1.79703 1.80966 1.82000 1.82873 1.83140 1.83399 1.84074 1.85246 1.87090 1.89220 1.90416 1.92211 1.93256 1.94242 1.95512 1.96144 1.98017 1.98594 2.00113 2.01306 2.01922 2.03351 2.04268 2.05350 2.07949 2.12473 2.13839 2.14435 2.16118 2.17654 2.20734 2.21717 2.22521 2.23957 2.27360 2.30291 2.31530 2.33068 2.34578 2.36061 2.36779 2.38307 2.39134 2.39921 2.41094 2.42427 2.42959 2.43125 2.44154 2.46704 2.47579 2.51517 2.52840 2.57836 2.61128 2.62333 2.63573 2.65174 2.67309 2.67540 2.68132 2.68729 2.69745 2.70469 2.71408 2.72004 2.75029 2.75796 2.76938 2.77337 2.77994 2.78613 2.78816 2.79419 2.79918 2.80032 2.81061 2.81684 2.83130 2.84993 2.86474 2.87415 2.88105 2.90017 2.90102 2.90318 2.90658 2.91150 2.91747 2.92457 2.93621 2.94268 2.96359 2.96941 2.97614 2.98237 3.00076 3.01074 3.01261 3.02475 3.03111 3.04247 3.04887 3.06136 3.07479 3.07652 3.08746 3.09851 3.11944 3.13082 3.14009 3.14960 3.16179 3.16813 3.17231 3.17671 3.18301 3.18926 3.20211 3.20863 3.22019 3.22618 3.23896 3.24536 3.25301 3.26729 3.27824 3.28412 3.29148 3.30219 3.30344 3.31294 3.31519 3.31787 3.33080 3.33738 3.34351 3.34814 3.35238 3.36518 3.37169 3.38066 3.38265 3.39152 3.40134 3.40564 3.41878 3.42470 3.43954 3.45437 3.46139 3.46946 3.47137 3.48126 3.48261 3.49651 3.49962 3.50662 3.51882 3.52345 3.53650 3.54328 3.54969 3.55981 3.56267 3.57169 3.57648 3.57933 3.58542 3.58721 3.58743 3.59707 3.59753 3.60099 3.60943 3.61189 3.61768 3.62409 3.62788 3.63304 3.64157 3.65077 3.65634 3.66792 3.67946 3.68259 3.68933 3.69745 3.69934 3.71288 3.71519 3.72694 3.73177 3.74148 3.74981 3.75146 3.75796 3.76144 3.76636 3.77874 3.78910 3.79070 3.79354 3.80070 3.81203 3.82692 3.83441 3.84782 3.85622 3.86113 3.86460 3.87580 3.88930 3.89527 3.89703 3.90333 3.90582 3.91706 3.92566 3.94061 3.94469 3.94637 3.95851 3.96257 3.96845 3.97046 3.97661 3.98534 3.99039 4.00194 4.00602 4.01992 4.04453 4.04754 4.05641 4.08787 4.10413 4.11279 4.13551 4.15484 4.17121 4.19137 4.21973 4.25484 4.30207 4.33738 4.36542 4.38836 4.44514 4.48428 4.50141 4.51986 4.53380 4.55275 4.56993 4.59189 4.61480 4.63560 4.65602 4.78923 4.81192 4.83398 4.84632 4.91632 5.05662 5.13152 5.28042 5.28104 5.32100 5.54769 6.16763 6.88208 6.90565 7.07664 7.25609 7.27143 23.76978 23.80138 23.90820 23.95825 23.96649 23.97609 24.06475 24.08218 24.08322 24.10492 24.11801 24.14902 24.15454 24.17964 24.19218 24.20996 24.21511 24.22760 24.25821 24.26440 24.32553 24.34985 50.18504 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 40 41 42 43 C C C C H H H H C O C H H C C C C C H C H C H H H C H H C H C H C C C C H C H C H H H -0.259683 -0.129069 -0.501849 -0.083693 0.201004 0.205723 0.208339 0.199112 0.270010 -0.366890 -0.594514 0.174978 0.215711 -0.090952 0.544785 -0.320751 0.006207 -0.318896 0.197770 -0.285811 0.234899 -0.352394 0.212699 0.209180 0.196398 -0.251285 0.250270 0.096675 0.186176 0.128606 -0.300652 0.153492 0.737922 0.001974 -0.738746 -0.293709 0.192300 -0.279194 0.139277 -0.405644 0.203991 0.217062 0.189171 -0.00000 1.7995 2.1579 -2.2210 3.5816 -118.2945 -126.8167 -136.9330 -3.1326 -2.9654 -5.4744 9.0535 0.5314 -9.5849 -3.1326 -2.9654 -5.4744 10.6874 0.5602 -2.3206 10.6045 -6.8979 0.8074 -4.2670 24.3123 16.6674 16.1548 -8542.6677 -1864.7246 -951.9657 -151.5195 -152.0391 -97.3705 -58.0578 4.4192 4.5300 -1891.4015 -1824.5589 -436.4402 -181.8520 -1.5877 23.8778 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CAIO MAZZAND 2025-06-10T00:00:00.000 0 tropone completo fenile equatoriale 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-925.4386174 RMSD=7.134e-09 PG=C01 [X(C22H20O1)] 0 0.010583 3.022899 0.170131 0 0.609711 2.46829 -1.03964 0 1.236103 1.289956 -1.200179 0 0.403456 2.745039 1.421831 0 -0.779176 3.753878 0.022958 0 0.526224 3.094442 -1.924848 0 1.628938 1.082522 -2.192384 0 -0.110737 3.200272 2.261042 0 1.123948 0.410001 1.236859 0 0.655678 -0.424523 1.980612 0 1.527863 1.790317 1.733142 0 2.442673 2.104263 1.217844 0 1.715488 1.734853 2.804738 0 1.370778 0.108876 -0.262173 0 2.821723 -0.443733 -0.286491 0 3.88051 0.293101 -0.831519 0 3.113336 -1.691559 0.284969 0 5.180816 -0.212699 -0.836439 0 3.697956 1.271463 -1.257441 0 4.410322 -2.197064 0.280564 0 2.328385 -2.27059 0.75396 0 5.451156 -1.461924 -0.285724 0 5.980599 0.376608 -1.270698 0 4.607143 -3.166086 0.725249 0 6.460919 -1.856084 -0.289766 0 0.373981 -1.005239 -0.746438 0 0.719122 -1.327713 -1.735465 0 0.457242 -1.859233 -0.075917 0 -1.064641 -0.582681 -0.832437 0 -1.291092 0.202098 -1.547998 0 -2.046557 -1.131622 -0.106191 0 -1.779507 -1.9061 0.609916 0 -3.48151 -0.807494 -0.151406 0 -4.352618 -1.476985 0.724058 0 -4.035311 0.14206 -1.029332 0 -5.71993 -1.210636 0.729052 0 -3.94732 -2.214766 1.408915 0 -5.399507 0.408519 -1.025054 0 -3.396837 0.676669 -1.722819 0 -6.250692 -0.265443 -0.146017 0 -6.369149 -1.741883 1.416142 0 -5.803334 1.144755 -1.711292 0 -7.314074 -0.055052 -0.146421