Gaussian 09 20-Jun-2023 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 29 29 51 51 398 (5D, 7F) 6-311+G(d,p) 81 C1[X(C11H15N3)] RM062X TD-FC 6-311+G(d,p) SP #p td=(nstates=100) m062x/6-311+g(d,p) scrf=(solvent=dichloromethane) 174.13779999999997 0 1 AuxInfo=1/0/N:11,12,13,14,7,6,8,2,3,1,4,5,9,10/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:29C3C3C3C3N2C3C3C3NNCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s6;s3s7;s1;s4;s9;s9;s10;s10;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /opt/nce/packages/global/g09/l1.exe "/scratch/konjamp/Gau-41128.inp" -scrdir="/scratch/konjamp/" mem=28800MB nprocshared=8 chk=azapent_m06_uv_dichloromethane.chk #p td=(nstates=100) m062x/6-311+g(d,p) scrf=(solvent=dichloromethane) 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=9,16=1,25=1,30=1,70=2201,72=9,74=-55/1,2,8,3 4//1 5/5=2,38=5,53=9/2 8/6=1,10=2,108=100/1 9/41=100,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Title card 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 12 12 12 12 14 12 12 12 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 2 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /opt/nce/packages/global/g09/l101.exe) 0.10000e-02 0.10000e-05 F 412 A 398 A 624 412 892.8181829727 29 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 398 RedAO= T EigKep= 1.02D-06 NBF= 398 NBsUse= 397 1.00D-06 EigRej= 7.41D-08 NBFU= 397 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 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 0 174.13779999999997 AuxInfo=1/0/N:11,12,13,14,7,6,8,2,3,1,4,5,9,10/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:29C3C3C3C3N2C3C3C3NNCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s6;s3s7;s1;s4;s9;s9;s10;s10;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.442866 0.000000 2.263328 1.413088 0.000000 2.151869 2.263347 1.442904 0.000000 1.357928 2.332780 2.332777 1.357889 0.000000 2.728362 1.405888 2.287650 3.521889 3.737515 0.000000 3.699344 2.258871 2.258872 3.699383 4.367449 1.409849 0.000000 3.521845 2.287643 1.405864 2.728373 3.737486 2.304768 1.409879 0.000000 1.329884 2.469257 3.556234 3.426704 2.344053 3.409183 4.636715 4.722796 0.000000 3.426724 3.556248 2.469277 1.329887 2.344042 4.722827 4.636739 3.409174 4.634935 0.000000 2.403402 2.889560 4.250071 4.535227 3.666767 3.226380 4.622021 5.123706 1.452759 5.828469 0.000000 2.436366 3.800437 4.667808 4.137746 2.812143 4.847486 6.027300 5.956327 1.453426 5.119022 2.495327 0.000000 4.535237 4.250088 2.889580 2.403421 3.666755 5.123733 4.622054 3.226382 5.828466 1.452758 6.873996 6.477423 0.000000 4.137778 4.667822 3.800456 2.436356 2.812138 5.956361 6.027322 4.847473 5.119028 1.453426 6.477430 5.197909 2.495323 0.000000 3.278205 2.240661 3.339716 4.481797 4.479018 1.080688 2.216144 3.342332 3.569840 5.732424 2.929276 5.007275 6.198042 6.901682 0.000000 4.743683 3.302716 3.302710 4.743716 5.447964 2.216134 1.080726 2.216153 5.598779 5.598792 5.404647 7.017239 5.404666 7.017252 2.655164 0.000000 4.481761 3.339712 2.240648 3.278224 4.478991 3.342324 2.216162 1.080687 5.732396 3.569836 6.198014 6.901649 2.929283 5.007266 4.340251 2.655168 0.000000 2.811339 3.034548 4.383418 4.810494 4.072092 3.124896 4.484373 5.107298 2.110047 6.105063 1.094599 3.117631 7.062023 6.820959 2.705371 5.179236 6.168579 0.000000 2.636608 2.695243 4.069088 4.593847 3.948036 2.739014 4.112402 4.760199 2.093081 5.904450 1.091392 3.301854 6.811594 6.714627 2.337084 4.812993 5.831439 1.777165 0.000000 3.282315 3.944200 5.277139 5.430578 4.415397 4.277776 5.680136 6.192483 2.077306 6.680667 1.089189 2.527434 7.808872 7.183383 3.876336 6.428162 7.264899 1.780027 1.776283 0.000000 2.511822 3.954168 4.508018 3.666897 2.314876 5.193921 6.206547 5.883937 2.074589 4.435822 3.395481 1.086085 5.859021 4.291785 5.555214 7.253145 6.727212 3.972320 4.090381 3.577691 0.000000 3.121793 4.389530 5.302754 4.819157 3.533331 5.321632 6.532844 6.538795 2.097103 5.781865 2.777167 1.093811 7.125286 5.809896 5.377417 7.482347 7.490147 3.081323 3.781325 2.660153 1.781641 0.000000 3.169639 4.456608 5.381585 4.889179 3.586279 5.411362 6.640342 6.642668 2.093103 5.850577 2.772176 1.092796 7.207795 5.887944 5.464751 7.598903 7.603555 3.605091 3.425117 2.448633 1.782640 1.779141 0.000000 4.810522 4.383476 3.034600 2.811390 4.072097 5.107384 4.484455 3.124919 6.105084 2.110051 7.062054 6.820969 1.094598 3.117610 6.168679 5.179303 2.705360 7.080923 7.051676 8.047407 6.266139 7.338103 7.654846 0.000000 5.430587 5.277149 3.944216 3.282321 4.415380 6.192501 5.680165 4.277780 6.680659 2.077301 7.808866 7.183371 1.089191 2.527430 7.264915 6.428177 3.876355 8.047377 7.769123 8.698304 6.453629 7.846051 7.874724 1.780025 0.000000 4.593844 4.069085 2.695246 2.636616 3.948019 4.760187 4.112411 2.739019 5.904439 2.093079 6.811581 6.714614 1.091390 3.301862 5.831419 4.812985 2.337125 7.051622 6.576464 7.769122 6.208321 7.449278 7.354099 1.777167 1.776279 0.000000 3.666935 4.508029 3.954184 2.511801 2.314876 5.883972 6.206563 5.193905 4.435830 2.074589 5.859030 4.291786 3.395478 1.086086 6.727243 7.253156 5.555202 6.266136 6.208334 6.453643 3.316688 4.893790 4.953459 3.972304 3.577686 4.090389 0.000000 4.889212 5.381596 4.456633 3.169625 3.586271 6.642691 6.640369 5.411371 5.850579 2.093104 7.207798 5.887937 2.772181 1.092795 7.603567 7.598922 5.464781 7.654832 7.354105 7.874736 4.953448 6.595670 6.439828 3.605076 2.448628 3.425143 1.782638 0.000000 4.819187 5.302773 4.389545 3.121795 3.533331 6.538843 6.532866 5.321603 5.781875 2.097105 7.125297 5.809904 2.777159 1.093811 7.490204 7.482360 5.377374 7.338099 7.449297 7.846064 4.893799 6.263772 6.595684 3.081285 2.660158 3.781323 1.781640 1.779140 0.000000 C11H15N3 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 0 174.13779999999997 AuxInfo=1/0/N:11,12,13,14,7,6,8,2,3,1,4,5,9,10/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:29C3C3C3C3N2C3C3C3NNCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s6;s3s7;s1;s4;s9;s9;s10;s10;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9545451 0.6199371 0.3795983 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -591.921280864666 -592.111889781654 -0.190608916988 -592.298457170247 -0.186567388593 -592.316767942245 -0.018310771998 -592.320006134521 -0.003238192276 -592.320120299169 -0.000114164648 -592.320129110931 -0.000008811762 -592.320129859716 -0.000000748786 -592.320130076937 -0.000000217221 -592.320130083843 -0.000000006906 -592.320130084906 -0.000000001063 -592.320130085037 -0.000000000131 -592.320130085069 -0.000000000032 -592.320130085063 0.000000000006 -592.320130085053 0.000000000010 -592.320130085044 0.000000000009 -592.320130085064 -0.000000000020 -592.320130085046 0.000000000018 -592.320130085058 -0.000000000013 -592.320130085041 0.000000000018 -592.320130085 20 5.899064240467e+02 -3.162274328374e+03 1.087229591269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=3188055543. IVT= 534150 IEndB= 534150 NGot= 3774873600 MDV= 622040350 LenX= 622040350 LenY= 621870165 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 79401 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1 Singlet-A 2.6913 460.69 0.0054 0.000 51 52 0.69473 -592.221227790 2 Singlet-A 3.8728 320.14 0.2942 0.000 50 52 0.70299 3 Singlet-A 4.7302 262.11 0.7259 0.000 49 52 0.68853 4 Singlet-A 4.9470 250.63 0.0028 0.000 51 53 0.60379 51 55 0.16539 51 57 -0.25323 51 59 0.14805 5 Singlet-A 5.0846 243.84 0.0144 0.000 48 52 0.69569 6 Singlet-A 5.2744 235.07 0.0001 0.000 50 53 0.60591 50 55 0.20002 50 57 -0.21507 50 59 0.15011 7 Singlet-A 5.4796 226.26 0.0096 0.000 51 55 0.61818 51 59 -0.29100 8 Singlet-A 5.5675 222.69 0.0002 0.000 51 54 0.64607 51 58 0.21585 51 63 -0.15032 9 Singlet-A 5.6795 218.30 0.0033 0.000 51 56 0.66183 51 64 -0.17633 51 68 -0.13348 10 Singlet-A 5.7829 214.40 0.0517 0.000 49 53 -0.18797 50 54 0.62617 50 58 0.19411 50 63 -0.14142 11 Singlet-A 5.8313 212.62 0.0000 0.000 50 55 0.61073 50 59 -0.30139 12 Singlet-A 5.9389 208.77 0.0021 0.000 49 53 0.11339 51 53 -0.32735 51 55 0.15013 51 57 -0.37384 51 59 0.38135 51 66 -0.16860 51 70 0.12314 13 Singlet-A 5.9656 207.83 0.0903 0.000 50 56 0.64752 50 64 -0.20407 50 65 0.11544 50 68 -0.10773 14 Singlet-A 6.0732 204.15 0.0001 0.000 51 54 -0.19367 51 58 0.61577 51 61 -0.20818 51 63 0.13962 15 Singlet-A 6.0985 203.30 0.0152 0.000 49 53 0.42247 49 55 -0.11266 49 57 -0.12788 49 59 0.10027 50 58 0.24551 51 53 0.10313 51 57 0.33107 51 59 0.22789 51 62 -0.10621 16 Singlet-A 6.1730 200.85 0.0091 0.000 49 53 -0.29501 50 58 -0.23447 51 55 0.20314 51 57 0.34016 51 59 0.35900 51 62 -0.13926 51 66 -0.10403 17 Singlet-A 6.2169 199.43 0.5932 0.000 51 64 0.35026 51 65 0.49893 51 66 -0.23834 51 68 0.14973 18 Singlet-A 6.2281 199.07 0.0000 0.000 49 54 -0.15268 50 53 0.30525 50 55 -0.14207 50 57 0.49907 50 59 -0.21926 50 62 -0.10067 50 66 0.13896 50 70 -0.12960 19 Singlet-A 6.3946 193.89 0.0010 0.000 49 53 -0.27779 49 57 0.12729 50 54 -0.24184 50 58 0.51980 50 61 -0.19136 20 Singlet-A 6.4223 193.05 0.0071 0.000 51 60 0.65892 51 61 0.10873 51 69 -0.14158 21 Singlet-A 6.4753 191.47 0.0003 0.000 50 53 -0.10291 50 55 0.19410 50 57 0.33411 50 59 0.52965 50 62 -0.14641 50 66 -0.13625 22 Singlet-A 6.4988 190.78 0.0003 0.000 46 52 0.68978 23 Singlet-A 6.5418 189.53 0.0310 0.000 50 64 0.11530 50 65 0.58312 50 66 -0.25816 51 60 0.12769 24 Singlet-A 6.5905 188.13 0.0359 0.000 49 56 -0.10760 51 56 0.14798 51 62 -0.15804 51 64 0.51412 51 65 -0.33996 25 Singlet-A 6.6571 186.24 0.0005 0.000 49 54 0.26689 49 63 -0.10755 50 62 -0.10960 51 54 0.17858 51 58 -0.11753 51 63 0.56902 26 Singlet-A 6.6656 186.01 0.0004 0.000 49 54 0.51060 49 58 -0.13068 49 63 -0.15242 50 62 -0.18498 51 61 0.13240 51 63 -0.29944 27 Singlet-A 6.6770 185.69 0.0015 0.000 49 56 0.11867 50 60 -0.32123 51 57 0.14815 51 62 0.54457 51 64 0.12048 51 66 0.10352 28 Singlet-A 6.6834 185.51 0.0242 0.000 49 56 -0.25149 50 60 0.52062 51 62 0.30979 29 Singlet-A 6.7704 183.13 0.0004 0.000 51 58 0.22336 51 61 0.61124 51 63 0.12329 51 67 -0.16994 30 Singlet-A 6.8301 181.53 0.0743 0.000 50 56 0.23321 50 64 0.61770 50 73 0.11786 31 Singlet-A 6.8373 181.34 0.0016 0.000 49 53 0.15798 49 55 -0.21018 49 57 0.17311 49 59 -0.25671 50 61 0.11046 50 63 -0.27185 51 57 -0.10862 51 62 -0.10153 51 65 0.11553 51 66 0.33224 51 70 -0.19661 32 Singlet-A 6.8674 180.54 0.0165 0.000 49 56 -0.11528 49 57 -0.13725 49 59 0.10120 50 54 0.12582 50 63 0.44720 51 59 0.12813 51 65 0.14102 51 66 0.32724 51 70 -0.17649 33 Singlet-A 6.9352 178.78 0.0010 0.000 49 55 0.31104 49 56 0.38366 49 57 0.12186 49 59 0.15989 50 60 0.18692 50 61 -0.23597 50 63 -0.15299 51 64 0.11337 51 66 0.15534 34 Singlet-A 6.9457 178.51 0.0085 0.000 49 55 -0.30094 49 56 0.43636 49 59 -0.10323 50 60 0.16329 50 61 0.24513 50 63 0.21787 35 Singlet-A 6.9802 177.62 0.0016 0.000 49 54 0.19028 50 57 0.19934 50 62 0.60783 36 Singlet-A 7.1175 174.20 0.0006 0.000 49 55 0.32061 49 59 0.15368 50 58 0.20228 50 61 0.50012 50 67 -0.16948 37 Singlet-A 7.1535 173.32 0.0004 0.000 47 52 0.43398 48 53 0.14459 49 55 -0.10437 49 56 0.13361 49 65 -0.14418 51 65 0.17042 51 68 -0.34134 51 77 0.11182 38 Singlet-A 7.1660 173.02 0.0005 0.000 49 54 0.10226 49 63 0.12492 50 57 -0.11227 50 59 0.16606 50 65 0.19943 50 66 0.48246 50 68 0.12342 50 70 -0.26122 50 79 -0.13299 39 Singlet-A 7.1835 172.60 0.0127 0.000 47 52 0.10249 49 53 0.19155 49 55 0.15118 49 57 0.44621 49 59 -0.26636 50 54 0.10330 50 63 0.29359 51 66 -0.10919 51 68 -0.10955 40 Singlet-A 7.2016 172.16 0.0165 0.000 47 52 0.40154 51 68 0.48103 51 77 -0.15275 41 Singlet-A 7.2018 172.16 0.0009 0.000 45 52 0.16449 49 60 0.10786 51 60 -0.11877 51 61 0.11163 51 67 0.50288 51 69 -0.34297 51 75 -0.13610 42 Singlet-A 7.2351 171.37 0.0002 0.000 45 52 -0.23811 49 60 -0.11732 50 68 0.10364 51 61 0.13989 51 67 0.40345 51 69 0.40656 51 75 0.13048 43 Singlet-A 7.3176 169.43 0.0474 0.000 45 52 0.43748 50 68 -0.28527 50 77 0.18190 51 69 0.34729 44 Singlet-A 7.3461 168.78 0.0002 0.000 49 55 0.24830 49 57 -0.30117 49 59 -0.31546 49 62 -0.28945 50 67 0.33595 45 Singlet-A 7.3602 168.45 0.0011 0.000 49 54 0.17017 49 58 0.60608 49 63 0.16670 50 70 -0.11921 46 Singlet-A 7.4781 165.80 0.0420 0.000 47 52 -0.11892 48 53 0.29694 48 57 -0.11495 49 64 -0.16782 50 60 0.14026 50 67 -0.10616 50 69 0.34949 50 75 0.15483 51 65 -0.10318 51 68 0.15679 51 70 -0.13931 51 73 -0.15358 51 74 -0.12729 51 77 0.13781 47 Singlet-A 7.4849 165.65 0.0144 0.000 45 52 -0.33666 49 60 0.44936 50 64 0.11277 50 68 -0.37020 48 Singlet-A 7.5215 164.84 0.0032 0.000 48 53 0.12118 50 67 0.24906 50 69 0.10379 51 65 0.10030 51 66 0.21901 51 70 0.52193 49 Singlet-A 7.5739 163.70 0.0056 0.000 48 53 0.14020 49 55 -0.12008 49 57 0.19467 49 59 0.26641 50 61 0.14054 50 67 0.45058 51 70 -0.23755 50 Singlet-A 7.6062 163.00 0.0002 0.000 49 54 0.13782 49 58 -0.19225 49 60 0.20080 49 61 -0.21744 49 63 0.48356 50 66 -0.16523 50 68 0.13023 50 71 -0.11545 51 Singlet-A 7.6120 162.88 0.0091 0.000 44 52 0.24661 47 52 -0.16359 48 53 0.39425 48 57 -0.15213 49 64 0.12157 50 67 -0.13951 50 69 -0.30806 51 73 0.11604 52 Singlet-A 7.6272 162.55 0.0000 0.000 45 52 0.14058 49 60 0.42730 49 61 0.16632 49 63 -0.20008 50 68 0.41239 53 Singlet-A 7.6275 162.55 0.0031 0.000 42 52 0.17258 44 52 0.55105 47 52 0.11187 48 53 -0.15256 48 65 -0.14312 49 65 0.10052 50 69 0.18102 54 Singlet-A 7.7205 160.59 0.0003 0.000 44 52 -0.13276 47 52 0.18102 48 53 0.17340 49 64 0.42996 49 65 0.32561 49 66 -0.12262 49 77 0.14956 50 69 0.18138 55 Singlet-A 7.7819 159.32 0.0038 0.000 49 64 -0.13669 50 69 0.28387 51 71 -0.21597 51 73 0.38920 51 74 0.30428 51 77 -0.25262 56 Singlet-A 7.7820 159.32 0.0008 0.000 49 58 0.14231 49 61 -0.33587 49 67 -0.10435 50 62 -0.13810 50 65 0.12538 50 66 0.18950 50 70 0.48087 57 Singlet-A 7.8582 157.78 0.0064 0.000 48 53 0.12168 49 64 -0.18319 49 65 0.25258 51 68 -0.12901 51 71 0.36789 51 73 -0.21003 51 74 0.14237 51 77 -0.32444 58 Singlet-A 7.8822 157.30 0.0032 0.000 49 61 0.41218 49 63 0.25977 49 67 0.22567 50 66 0.11493 50 70 0.30425 50 74 0.18040 51 72 0.11279 59 Singlet-A 7.8859 157.22 0.0017 0.000 49 62 -0.13810 49 65 -0.13253 51 71 0.48281 51 73 0.38236 51 77 0.12793 60 Singlet-A 7.9206 156.53 0.0551 0.000 45 52 0.11832 50 65 0.13797 50 70 -0.10332 50 71 -0.12610 50 73 0.48793 50 74 0.29860 50 77 -0.21475 51 75 -0.11692 61 Singlet-A 7.9341 156.27 0.0018 0.000 49 57 -0.12345 49 59 -0.21659 49 62 0.53736 49 66 -0.19310 51 71 0.14051 51 73 0.11644 51 74 -0.10042 62 Singlet-A 7.9760 155.45 0.0009 0.000 49 63 -0.10690 51 72 0.61239 51 75 0.16241 51 76 -0.11254 51 81 -0.14444 63 Singlet-A 8.0048 154.89 0.0378 0.000 49 62 0.11196 49 64 0.39152 49 65 -0.36711 49 66 0.11713 50 69 0.10341 51 73 -0.21104 51 74 0.18580 51 77 -0.20360 64 Singlet-A 8.0159 154.67 0.0077 0.000 41 52 -0.19838 42 52 -0.16854 44 52 0.22860 48 56 -0.13679 48 64 0.10239 48 65 0.28248 48 66 -0.12867 48 77 0.17640 49 66 -0.15464 51 74 -0.26000 51 77 -0.21611 65 Singlet-A 8.0443 154.13 0.0203 0.000 45 52 0.10422 50 77 -0.11825 51 69 -0.22109 51 72 -0.18039 51 75 0.56464 51 78 0.16844 66 Singlet-A 8.0680 153.67 0.0064 0.000 41 52 -0.17481 42 52 -0.15478 44 52 0.17032 48 65 0.18730 48 77 0.10771 49 62 0.13821 49 65 0.16211 49 66 0.22659 50 72 -0.12095 51 74 0.30674 51 77 0.25093 51 79 -0.11290 67 Singlet-A 8.1820 151.53 0.0291 0.000 49 66 -0.36322 49 70 0.12931 50 72 0.37120 51 74 0.29798 51 77 0.15732 68 Singlet-A 8.1896 151.39 0.0001 0.000 50 71 0.64079 50 73 0.16866 69 Singlet-A 8.2158 150.91 0.0118 0.000 41 52 -0.18338 42 52 -0.20083 48 56 0.60038 48 68 -0.11303 70 Singlet-A 8.2269 150.71 0.1265 0.000 45 52 -0.12527 49 61 0.10892 49 69 0.11812 50 64 -0.12463 50 73 0.36165 50 74 -0.20817 50 77 0.42888 51 75 0.13664 71 Singlet-A 8.2922 149.52 0.0045 0.000 48 55 0.41466 48 56 -0.12094 48 57 -0.13494 48 59 0.37386 48 62 0.10404 49 68 0.23803 50 75 -0.16507 72 Singlet-A 8.3092 149.21 0.0147 0.000 48 54 0.65434 48 58 -0.13025 48 63 -0.19217 73 Singlet-A 8.3250 148.93 0.0320 0.000 49 65 0.11459 49 66 0.34926 50 72 0.45518 50 75 0.19975 50 81 -0.14190 74 Singlet-A 8.3412 148.64 0.0049 0.000 48 55 0.18502 48 59 0.17385 49 68 -0.30049 50 69 -0.19234 50 72 -0.22625 50 75 0.42910 75 Singlet-A 8.3609 148.29 0.0061 0.000 43 52 0.22536 49 61 -0.21402 49 67 0.27708 50 66 -0.11462 50 71 0.10419 50 74 0.35262 50 77 0.25670 51 76 0.13516 51 78 -0.12388 76 Singlet-A 8.3654 148.21 0.0002 0.000 41 52 0.30012 42 52 0.33687 48 55 0.12229 48 56 0.20907 48 59 0.11676 48 64 0.17277 48 65 0.29725 48 66 -0.14954 48 77 0.18655 77 Singlet-A 8.3924 147.73 0.0006 0.000 40 52 -0.14407 43 52 0.60796 50 74 -0.15239 50 77 -0.13620 78 Singlet-A 8.4232 147.19 0.0113 0.000 49 68 0.51658 49 73 -0.10543 50 69 -0.10775 50 75 0.30168 50 78 0.18790 51 82 0.10079 79 Singlet-A 8.4458 146.80 0.0463 0.000 49 67 0.11279 49 69 -0.11753 50 74 -0.19445 50 77 -0.20117 51 75 0.12742 51 76 0.43386 51 78 -0.36483 80 Singlet-A 8.4629 146.50 0.0308 0.000 49 67 0.19882 49 69 0.10838 51 67 -0.10047 51 72 0.10175 51 75 -0.14617 51 76 0.32082 51 78 0.45031 51 83 -0.10682 51 89 0.10348 81 Singlet-A 8.4968 145.92 0.0241 0.000 49 67 -0.22425 49 69 0.58236 50 73 -0.13291 51 76 0.12658 82 Singlet-A 8.5516 144.98 0.0103 0.000 49 61 -0.11514 49 67 0.39576 49 69 0.25920 50 74 -0.23658 50 77 -0.13079 51 76 -0.25911 51 81 -0.10365 83 Singlet-A 8.5790 144.52 0.0509 0.000 49 70 0.19695 49 74 -0.10888 51 70 -0.10382 51 79 0.48358 51 80 0.31055 51 82 -0.14341 51 84 -0.11978 84 Singlet-A 8.6568 143.22 0.0029 0.000 48 53 0.28642 48 55 0.40717 48 57 0.34570 48 59 -0.32303 85 Singlet-A 8.7077 142.39 0.0017 0.000 49 62 -0.11408 49 70 -0.37283 49 71 -0.15540 50 76 0.44355 51 79 0.13843 86 Singlet-A 8.7408 141.85 0.0058 0.000 51 72 0.10389 51 76 -0.17536 51 81 0.52293 51 85 -0.13382 51 87 0.23020 51 89 0.11909 51 109 0.12227 87 Singlet-A 8.7749 141.29 0.0012 0.000 31 52 -0.11055 34 52 0.14583 39 52 0.49769 41 52 0.20886 42 52 -0.23792 49 71 -0.15507 50 76 -0.19277 88 Singlet-A 8.7755 141.28 0.0001 0.000 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0.32777 48 62 0.17617 49 71 0.13815 96 Singlet-A 8.9304 138.83 0.0023 0.000 48 54 0.15346 48 58 0.67315 97 Singlet-A 9.0490 137.01 0.0086 0.000 49 75 0.13956 50 79 -0.20124 50 80 0.47140 50 82 0.37257 98 Singlet-A 9.0520 136.97 0.0005 0.000 49 70 0.16468 49 73 -0.13244 49 74 0.24781 49 77 -0.17088 50 72 0.13822 50 81 0.43371 50 87 0.17115 99 Singlet-A 9.0798 136.55 0.0005 0.000 40 52 0.53899 43 52 0.12899 48 60 0.32245 49 72 -0.19953 100 Singlet-A 9.1010 136.23 0.0032 0.000 41 52 0.11959 42 52 -0.10668 46 53 0.16390 49 65 -0.14306 49 74 -0.16655 49 77 0.45625 50 81 0.26548 PT28107.900S 2023-06-20T22:08:13.000 -14.80183 -14.80182 -14.71849 -10.63281 -10.63281 -10.57518 -10.57518 -10.57077 -10.57077 -10.52712 -10.52712 -10.51573 -10.51503 -10.51143 -1.12040 -1.09195 -1.02432 -0.94728 -0.84445 -0.83800 -0.83406 -0.79310 -0.78418 -0.77085 -0.67535 -0.64107 -0.62902 -0.62351 -0.58182 -0.56724 -0.56628 -0.55573 -0.53840 -0.51842 -0.48823 -0.48029 -0.47924 -0.47787 -0.47080 -0.45929 -0.45790 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2.31909 2.33724 2.37152 2.41868 2.42759 2.45019 2.46605 2.48854 2.49258 2.50113 2.50209 2.51747 2.52338 2.53226 2.55599 2.56666 2.57515 2.58219 2.58787 2.58957 2.59741 2.61043 2.61046 2.62423 2.65714 2.65740 2.66839 2.67539 2.69592 2.71923 2.72817 2.73268 2.74808 2.76111 2.77677 2.78701 2.80011 2.81613 2.84330 2.84912 2.86186 2.87700 2.88583 2.89004 2.93523 2.99136 3.00160 3.00262 3.02422 3.04523 3.06374 3.07337 3.08680 3.11313 3.11640 3.12745 3.15907 3.23466 3.30127 3.33363 3.38696 3.46979 3.54677 3.54688 3.60851 3.65686 3.68242 3.69286 3.73037 3.76437 3.76880 3.78725 3.81137 3.81325 3.82715 3.84588 3.89723 3.89807 3.94254 3.95866 4.04791 4.07593 4.10128 4.14157 4.22505 4.23404 4.34208 4.67206 4.74265 4.94787 4.94807 5.05988 5.12263 5.35169 23.76689 23.94821 23.99703 24.00443 24.02242 24.04657 24.05095 24.08590 24.12978 24.26308 24.27294 35.63764 35.77862 35.82753 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 C C C C N C C C N N C C C C H H H H H H H H H H H H H H H -0.906003 1.018292 1.018409 -0.906037 -0.418916 -0.506234 -0.468286 -0.506119 0.115418 0.115428 -0.283154 -0.387551 -0.283156 -0.387545 0.162748 0.150285 0.162750 0.209741 0.171473 0.188705 0.210685 0.189562 0.184673 0.209742 0.188704 0.171469 0.210683 0.184673 0.189560 -0.00000 -0.0000 -4.4975 0.2137 4.5026 -51.9760 -86.4642 -89.7112 0.0006 0.0001 -0.1360 24.0745 -10.4138 -13.6607 0.0006 0.0001 -0.1360 -0.0002 -44.2543 1.0361 -0.0000 -29.7911 -0.6804 0.0003 -15.7432 1.1821 0.0008 -1943.2424 -1567.6787 -131.2085 0.0034 0.0006 0.0054 3.1781 -0.0004 -1.8737 -573.3751 -405.1091 -316.8977 3.2056 0.0022 0.0010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CN044 KONJAMP 2023-06-20T00:00:00.000 0 Title card 0 1 Version=ES64L-G09RevE.01 State=1-A HF=-592.3201301 RMSD=6.678e-09 PG=C01 [X(C11H15N3)] 0 -1.075934 -0.41344 -0.029947 0 -0.706559 0.981332 -0.035971 0 0.706529 0.981352 -0.035956 0 1.075935 -0.413451 -0.029976 0 0.000021 -1.24181 -0.020308 0 -1.152412 2.313328 0.023384 0 -0.000047 3.125023 0.053072 0 1.152356 2.313328 0.023473 0 -2.317455 -0.890095 -0.033942 0 2.31748 -0.890054 -0.033958 0 -3.436995 0.035704 -0.027997 0 -2.598926 -2.313191 0.055611 0 3.437001 0.035766 -0.028011 0 2.598983 -2.313143 0.055604 0 -2.17016 2.675691 0.051109 0 -0.000049 4.204932 0.095094 0 2.170091 2.675719 0.051288 0 -3.540445 0.521994 0.947178 0 -3.288244 0.803398 -0.789348 0 -4.349148 -0.51591 -0.251676 0 -1.65831 -2.855876 0.037842 0 -3.13185 -2.531879 0.985444 0 -3.219888 -2.621037 -0.789279 0 3.540478 0.522025 0.947176 0 4.349156 -0.515829 -0.251735 0 3.28822 0.803477 -0.789336 0 1.658378 -2.855848 0.037849 0 3.21994 -2.620985 -0.789291 0 3.131922 -2.531815 0.985432