Gaussian 09 15-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 33 (5D, 7F) 6-311+G(d,p) UCAM-B3LYP TD-FC 6-311+G(d,p) SP #p td=nstates=66 cam-b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm) nosymm scf=maxcyc=512 empiricaldispersion=gd3 238.17669999999995 0 2 AuxInfo=1/0/N:21,28,3,4,13,14,5,7,15,17,32,2,12,9,19,1,33,26,27/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHHHOOCHHHC2N1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s15;s21;s9s21;s19;s27;s28;s28;s28;s1;s32;/rC:-.0238,-.0204,1.2098;.0376,-1.3137,.545;.6084,-1.4704,-.7444;-.4289,-2.4824,1.1887;.678,-2.7097,-1.3542;1.0331,-.6109,-1.251;-.3651,-3.7317,.5831;-.8635,-2.4055,2.181;.1849,-3.8551,-.7029;1.1282,-2.8251,-2.3351;-.7464,-4.5962,1.1133;-.0543,1.2736,.544;.383,2.4415,1.2092;-.566,1.4318,-.7698;.3476,3.6913,.6024;.772,2.3635,2.2201;-.6071,2.6716,-1.3809;-.9683,.5731,-1.2957;-.1435,3.8163,-.7072;-1.0126,2.788,-2.3811;-.1709,-6.2211,-.7782;-1.2458,-6.1678,-.5664;.3747,-6.433,.1494;.7051,4.555,1.1502;.0183,-7.0156,-1.5011;.2965,-5.0195,-1.3912;-.2232,4.9811,-1.3988;.2154,6.1824,-.7643;.0585,6.9775,-1.4943;1.2797,6.1296,-.5043;-.3715,6.3931,.138;-.0566,-.0209,2.6234;-.0837,-.0213,3.7942; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-96605.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB chk=refdiarcn_rad_MeButa_cam #p td=nstates=66 cam-b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate, 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=9,16=1,25=1,30=1,70=2201,72=132,74=-40,124=31/1,2,8,3 4//1 5/5=2,7=512,38=5,53=132/2 8/6=1,10=2,108=66/1 9/41=66,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 UV/Vis 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 1 1 1 1 16 16 12 1 1 1 12 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 1 1 1 1 0 0 0 1 1 1 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 33 1.00e+00 60 F IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 502 RedAO= T EigKep= 1.38D-06 NBF= 502 NBsUse= 498 1.00D-06 EigRej= 7.94D-07 NBFU= 498 Grimme-D3 -0.0201451598 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 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 0 238.17669999999995 AuxInfo=1/0/N:21,28,3,4,13,14,5,7,15,17,32,2,12,9,19,1,33,26,27/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHHHOOCHHHC2N1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s15;s21;s9s21;s19;s27;s28;s28;s28;s1;s32;/rC:-.0238,-.0204,1.2098;.0376,-1.3138,.545;.6084,-1.4704,-.7444;-.4289,-2.4824,1.1887;.678,-2.7097,-1.3542;1.0331,-.6108,-1.251;-.3651,-3.7317,.5831;-.8635,-2.4055,2.181;.1849,-3.8551,-.7029;1.1282,-2.8252,-2.3351;-.7464,-4.5962,1.1133;-.0543,1.2736,.544;.383,2.4415,1.2092;-.566,1.4318,-.7698;.3476,3.6913,.6024;.772,2.3635,2.2201;-.6071,2.6716,-1.381;-.9683,.5731,-1.2957;-.1435,3.8163,-.7072;-1.0126,2.788,-2.3811;-.1709,-6.2211,-.7782;-1.2458,-6.1678,-.5664;.3747,-6.433,.1494;.7051,4.555,1.1502;.0183,-7.0156,-1.5011;.2965,-5.0195,-1.3912;-.2232,4.9811,-1.3988;.2154,6.1824,-.7643;.0585,6.9775,-1.4943;1.2797,6.1296,-.5043;-.3715,6.3931,.138;-.0566,-.0209,2.6234;-.0837,-.0213,3.7942; 0.000000 1.455510 0.000000 2.514221 1.418800 0.000000 2.495240 1.413423 2.415998 0.000000 3.781390 2.442476 1.382902 2.782634 0.000000 2.742431 2.170379 1.084361 3.404719 2.131189 0.000000 3.779262 2.451512 2.796982 1.389750 2.425992 3.880481 0.000000 2.708685 2.163383 3.405686 1.086004 3.868590 4.312289 2.135500 0.000000 4.290328 2.835025 2.422312 2.416422 1.406832 3.397773 1.404114 3.393706 0.000000 4.664745 3.430535 2.153038 3.867678 1.085436 2.467279 3.401088 4.953543 2.148150 0.000000 4.633479 3.422250 3.880302 2.138765 3.417030 4.963771 1.083455 2.439801 2.171447 4.306041 0.000000 1.455515 2.588962 3.103048 3.829301 4.472802 2.820528 5.015039 4.107310 5.283487 5.146557 5.937752 0.000000 2.495266 3.829137 4.378415 4.990458 5.761298 3.973852 6.249761 5.098180 6.583476 6.391737 7.128343 1.413400 0.000000 2.514255 3.103380 3.130944 4.378983 4.363600 2.638359 5.341532 4.849771 5.340347 4.841705 6.317808 1.418780 2.415865 0.000000 3.779331 5.014963 5.340933 6.249918 6.701514 4.734274 7.457117 6.413207 7.660169 7.190431 8.374937 2.451582 1.389739 2.796961 0.000000 2.708710 4.107037 4.849186 5.097973 6.206622 4.578584 6.412810 5.041801 6.896373 6.913672 7.208863 2.163350 1.086005 3.405571 2.135413 0.000000 3.781410 4.473047 4.363410 5.761864 5.532713 3.671743 6.702111 6.207278 6.609456 5.842632 7.685143 2.442459 2.782446 1.382900 2.425892 3.868402 0.000000 2.742632 2.821436 2.639352 3.974893 3.672974 2.325809 4.735531 4.579396 4.614149 4.126027 5.707389 2.170431 3.404628 1.084337 3.880417 4.312253 2.131066 0.000000 4.290546 5.283715 5.340024 6.584007 6.609206 4.612934 7.660618 6.897099 7.678364 6.955256 8.628229 2.835238 2.416489 2.422432 1.404188 3.393727 1.406825 3.397757 0.000000 4.664656 5.146771 4.841557 6.392296 5.842731 4.124817 7.191102 6.914277 6.955641 6.007745 8.173594 3.430438 3.867496 2.152910 3.401056 4.953360 1.085442 2.466911 2.148168 0.000000 6.513242 5.086861 4.814238 4.232344 3.658140 5.757398 2.843946 4.878031 2.393771 3.955217 2.559193 7.611286 8.904857 7.663056 10.021474 9.141902 8.923769 6.860384 10.037617 9.189197 0.000000 6.514521 5.142394 5.053219 4.162893 4.034853 6.044981 2.834050 4.674333 2.722903 4.465157 2.353919 7.617548 8.940126 7.632657 10.055199 9.198910 8.899842 6.785961 10.045731 9.140815 1.096871 0.000000 6.511886 5.145549 5.047808 4.163262 4.026854 6.024269 2.834153 4.677710 2.721773 4.444865 2.357939 7.728575 8.937532 7.973984 10.134443 9.045681 9.284385 7.278577 10.298014 9.662024 1.096822 1.791250 0.000000 4.633480 5.937531 6.317051 7.128331 7.684327 5.706074 8.374724 7.209129 8.627541 8.172696 9.265643 3.422281 2.138734 3.880298 1.083474 2.439624 3.417000 4.963724 2.171556 4.306122 10.982268 11.033217 11.038428 0.000000 7.502248 6.057885 5.627559 5.290053 4.358596 6.489455 3.908344 5.965610 3.263997 4.414420 3.643321 8.538046 9.844543 8.499091 10.916533 10.118471 9.708133 7.655349 10.862114 9.896868 1.090715 1.786194 1.786229 11.890338 0.000000 5.644345 4.189067 3.620944 3.690339 2.341355 4.471941 2.448257 4.575900 1.357200 2.529377 2.745794 6.593229 7.901606 6.538265 8.936144 8.232642 7.744013 5.734645 8.873089 7.978136 1.427587 2.092280 2.092252 9.914464 2.018396 0.000000 5.644398 6.593293 6.537756 7.902004 7.743565 5.733238 8.936469 8.233257 8.872940 7.977518 9.915056 4.189116 3.690315 3.620891 2.448303 4.575852 2.341247 4.471709 1.357043 2.529367 11.219480 11.226629 11.534117 2.746016 11.999573 10.014089 0.000000 6.513750 7.611729 7.662971 8.905553 8.923668 6.859579 10.022055 9.142805 10.037737 9.188956 10.983086 5.087347 4.232858 4.814479 2.844482 4.878556 3.658216 5.757424 2.393908 3.955245 12.409514 12.437955 12.649450 2.559986 13.220035 11.219721 1.427622 0.000000 7.502603 8.538377 8.498959 9.845106 9.707999 7.654530 10.917014 10.119198 10.862182 9.896622 11.891043 6.058219 5.290481 5.627598 3.908819 5.966107 4.358493 6.489210 3.264016 4.414227 13.219969 13.242415 13.514534 3.644149 13.993149 11.999779 2.018427 1.090714 0.000000 6.516114 7.618894 7.633420 8.941637 8.900440 6.786162 10.056470 9.200653 10.046500 9.141239 11.034668 5.143894 4.164401 5.054385 2.835345 4.675856 4.035635 6.046046 2.723643 4.465777 12.438591 12.554234 12.612102 2.355203 13.243148 11.227440 2.092346 1.096874 1.786143 0.000000 6.511698 7.728415 7.973334 8.937678 9.283803 7.277167 10.134543 9.046044 10.297662 9.661331 11.038812 5.145370 4.163141 5.047429 2.834153 4.677606 4.026430 6.023617 2.721472 4.444479 12.648988 12.610993 12.847767 2.358409 13.514127 11.533928 2.092223 1.096810 1.786293 1.791235 0.000000 1.414036 2.449546 3.726379 2.873387 4.857033 4.067719 4.245944 2.556007 5.081733 5.818444 4.867178 2.449426 2.873458 3.726099 4.245951 2.556289 4.856740 4.067457 5.081745 5.817996 7.072949 7.026667 6.886348 4.867179 8.120559 6.420888 6.420742 7.073308 8.120731 7.028307 6.885902 0.000000 2.585080 3.498909 4.814351 3.600709 5.857766 5.200780 4.915005 2.982442 5.915587 6.848208 5.343769 3.498716 3.600731 4.813908 4.914899 2.982790 5.857262 5.200302 5.915409 6.847518 7.704026 7.625301 7.389496 5.343686 8.773323 7.212121 7.211779 7.704193 8.773284 7.626859 7.388786 1.171044 0.000000 0.8887696 0.1587368 0.1375450 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= 510 510 510 510 510 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -822.823699883636 -822.935311689757 -0.111611806120 -823.000085046545 -0.064773356788 -823.077474569554 -0.077389523010 -823.086123189365 -0.008648619811 -823.086574781909 -0.000451592544 -823.086829799379 -0.000255017470 -823.086958836866 -0.000129037486 -823.086996933949 -0.000038097083 -823.087010430846 -0.000013496897 -823.087014523159 -0.000004092314 -823.087016581311 -0.000002058151 -823.087016944838 -0.000000363527 -823.087017009869 -0.000000065032 -823.087017036314 -0.000000026445 -823.087017043848 -0.000000007533 -823.087017044824 -0.000000000976 -823.087017045128 -0.000000000304 -823.087017045130 -0.000000000002 -823.087017045169 -0.000000000039 -823.087017045082 0.000000000087 -823.087017045117 -0.000000000035 -823.087017045117 0.000000000000 -823.087017045 23 0.8000 8.198213443950e+02 -4.429135150842e+03 1.529948252966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1096249 IEndB= 1096249 NGot= 5502926848 MDV= 5502365730 LenX= 5502365730 LenY= 5502093768 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8000 1 2.241-?Sym 2.6699 464.39 0.1879 1.006 -822.988901586 2 2.513-?Sym 3.2596 380.37 0.0113 1.328 3 2.339-?Sym 3.6241 342.11 0.0049 1.118 4 2.285-?Sym 3.6625 338.52 0.0006 1.056 5 2.635-?Sym 3.6658 338.22 0.5112 1.485 6 2.671-?Sym 3.8790 319.63 0.0097 1.534 7 2.390-?Sym 3.9384 314.81 0.0061 1.177 8 2.852-?Sym 4.0329 307.43 0.0791 1.784 9 3.144-?Sym 4.3999 281.79 0.1148 2.221 10 2.614-?Sym 4.5085 275.00 0.0677 1.458 11 2.833-?Sym 4.7537 260.81 0.0038 1.756 12 2.537-?Sym 4.8829 253.91 0.0058 1.359 13 2.282-?Sym 4.9443 250.76 0.0027 1.052 14 2.499-?Sym 4.9721 249.36 0.0074 1.311 15 2.949-?Sym 5.1053 242.86 0.0171 1.924 16 2.463-?Sym 5.1883 238.97 0.0834 1.266 17 3.050-?Sym 5.3659 231.06 0.0288 2.076 18 2.287-?Sym 5.4653 226.86 0.0030 1.058 19 2.661-?Sym 5.5656 222.77 0.0360 1.520 20 2.196-?Sym 5.5762 222.35 0.0175 0.955 21 2.430-?Sym 5.6970 217.63 0.0055 1.226 22 2.655-?Sym 5.7289 216.42 0.0005 1.512 23 2.955-?Sym 5.8463 212.07 0.0204 1.933 24 2.627-?Sym 5.8507 211.91 0.0062 1.475 25 2.915-?Sym 5.8601 211.58 0.0410 1.875 26 2.275-?Sym 5.9027 210.04 0.0086 1.044 27 2.196-?Sym 5.9280 209.15 0.0063 0.956 28 2.294-?Sym 5.9388 208.77 0.0146 1.066 29 2.159-?Sym 6.0203 205.94 0.0069 0.915 30 2.198-?Sym 6.0263 205.74 0.0081 0.957 31 2.304-?Sym 6.0332 205.50 0.0082 1.077 32 3.270-?Sym 6.1022 203.18 0.0004 2.423 33 2.327-?Sym 6.2042 199.84 0.0092 1.104 34 2.257-?Sym 6.2463 198.49 0.0116 1.023 35 2.879-?Sym 6.2671 197.83 0.0009 1.822 36 2.236-?Sym 6.2802 197.42 0.0269 1.000 37 2.230-?Sym 6.3171 196.27 0.0124 0.993 38 2.361-?Sym 6.3274 195.95 0.0010 1.144 39 2.247-?Sym 6.3621 194.88 0.0006 1.012 40 2.266-?Sym 6.3785 194.38 0.0003 1.033 41 2.860-?Sym 6.5023 190.68 0.0171 1.794 42 2.304-?Sym 6.5240 190.04 0.0556 1.077 43 2.253-?Sym 6.6069 187.66 0.0093 1.019 44 2.164-?Sym 6.6629 186.08 0.9814 0.920 45 2.481-?Sym 6.6638 186.06 0.0090 1.289 46 2.279-?Sym 6.7191 184.52 0.1042 1.048 47 2.573-?Sym 6.7697 183.15 0.1846 1.405 48 2.437-?Sym 6.7736 183.04 0.2472 1.234 49 2.793-?Sym 6.7881 182.65 0.1104 1.701 50 2.662-?Sym 6.8193 181.81 0.0469 1.522 51 2.597-?Sym 6.8384 181.30 0.0691 1.435 52 2.896-?Sym 6.8621 180.68 0.0029 1.846 53 2.646-?Sym 6.8928 179.87 0.1389 1.500 54 2.940-?Sym 6.9197 179.18 0.0017 1.911 55 3.130-?Sym 6.9212 179.14 0.0445 2.199 56 2.703-?Sym 6.9658 177.99 0.0067 1.576 57 2.703-?Sym 6.9687 177.91 0.0001 1.577 58 2.790-?Sym 6.9846 177.51 0.0067 1.696 59 2.992-?Sym 7.0083 176.91 0.0111 1.988 60 2.907-?Sym 7.0426 176.05 0.0044 1.863 61 2.412-?Sym 7.0544 175.75 0.0050 1.205 62 2.406-?Sym 7.0920 174.82 0.0006 1.198 63 3.133-?Sym 7.1096 174.39 0.0013 2.204 64 2.420-?Sym 7.1280 173.94 0.0413 1.214 65 2.924-?Sym 7.1473 173.47 0.0057 1.888 66 2.945-?Sym 7.1607 173.15 0.0083 1.918 PT109893.500S 2024-07-15T15:36:59.000 -10.30671 -10.30206 -10.30205 -10.29590 -10.27790 -10.27788 -10.26950 -10.26948 -10.26837 -10.26836 -10.26133 -10.26133 -10.25846 -10.25844 -1.16636 -1.16633 -1.00496 -0.96934 -0.95469 -0.90420 -0.85769 -0.85226 -0.84312 -0.82340 -0.78999 -0.76326 -0.71832 -0.69992 -0.68681 -0.67320 -0.62589 -0.62369 -0.60228 -0.58708 -0.56215 -0.56155 -0.55317 -0.55316 -0.53260 -0.52786 -0.50863 -0.50688 -0.50029 -0.49632 -0.48051 -0.47975 -0.46623 -0.46144 -0.45411 -0.45403 -0.43926 -0.43546 -0.41558 -0.40892 -0.40831 -0.40468 -0.40064 -0.34473 -0.33372 -0.32929 -0.29589 -0.23845 0.00980 0.01509 0.01609 0.02700 0.03247 0.03491 0.04214 0.04405 0.04916 0.05782 0.06056 0.06066 0.06848 0.06945 0.07109 0.07259 0.07600 0.07792 0.08998 0.09427 0.09731 0.10378 0.10545 0.11289 0.11802 0.11956 0.12041 0.13056 0.13205 0.13566 0.14175 0.14492 0.14596 0.15955 0.16193 0.16830 0.17111 0.17325 0.17451 0.17669 0.17934 0.18206 0.18996 0.19281 0.19305 0.19687 0.20106 0.20631 0.21143 0.21580 0.21798 0.22150 0.22299 0.22652 0.23439 0.23681 0.23834 0.24079 0.24184 0.24598 0.24617 0.25181 0.25925 0.26140 0.26191 0.26198 0.26716 0.26831 0.27363 0.27399 0.27574 0.27770 0.28420 0.28979 0.29023 0.29767 0.29964 0.30132 0.30441 0.30712 0.30847 0.31591 0.32078 0.32221 0.32854 0.33264 0.33459 0.34005 0.34623 0.34670 0.35084 0.35439 0.35754 0.36505 0.37470 0.37637 0.38373 0.39235 0.39629 0.39667 0.40454 0.41450 0.42043 0.43254 0.43851 0.45415 0.46035 0.46795 0.48541 0.48666 0.49092 0.53632 0.53658 0.55626 0.55914 0.56513 0.57174 0.57204 0.57905 0.58448 0.59333 0.60607 0.61596 0.62393 0.62978 0.64464 0.64504 0.65039 0.65707 0.66128 0.67037 0.67180 0.68191 0.68407 0.68430 0.68748 0.68782 0.69256 0.70767 0.70798 0.72364 0.72391 0.72595 0.73548 0.74053 0.75079 0.75236 0.76116 0.76885 0.76896 0.77132 0.77724 0.79221 0.79373 0.79481 0.80534 0.80585 0.81388 0.81782 0.82367 0.82583 0.84626 0.85116 0.86079 0.86609 0.89886 0.90267 0.91724 0.93114 0.93488 0.93641 0.94651 0.94849 0.96022 0.96812 0.97506 0.97530 0.98224 0.99490 1.00002 1.01161 1.01236 1.02764 1.04528 1.05337 1.05414 1.06434 1.07259 1.07312 1.08313 1.09153 1.09818 1.10298 1.10735 1.11465 1.12480 1.12594 1.13885 1.15466 1.16056 1.16146 1.17477 1.19148 1.20532 1.21211 1.22995 1.25404 1.30499 1.31926 1.32700 1.33945 1.34660 1.34759 1.35923 1.36966 1.41157 1.44485 1.44684 1.47073 1.48046 1.50275 1.50314 1.51340 1.52551 1.54966 1.55412 1.55619 1.57523 1.59033 1.59333 1.59675 1.61036 1.61437 1.61498 1.62492 1.62848 1.64860 1.65068 1.65968 1.65980 1.66919 1.69508 1.70339 1.71398 1.72317 1.72770 1.75720 1.75873 1.76055 1.76376 1.77516 1.77746 1.78049 1.78125 1.79742 1.82106 1.83718 1.85173 1.85269 1.86420 1.88590 1.89898 1.90012 1.91740 1.93934 1.94653 1.96306 1.96873 1.98282 1.98773 2.00028 2.00141 2.02398 2.03337 2.04471 2.04628 2.05428 2.06906 2.09102 2.09219 2.10571 2.11676 2.12301 2.13990 2.14125 2.14923 2.15432 2.16769 2.18014 2.18124 2.18543 2.19596 2.21075 2.24117 2.27376 2.27544 2.30489 2.31599 2.36997 2.37455 2.39172 2.39800 2.42174 2.46075 2.48146 2.48493 2.49443 2.50268 2.50636 2.50673 2.54208 2.54473 2.58516 2.58733 2.59808 2.61374 2.61581 2.67390 2.68292 2.68734 2.70105 2.71798 2.72545 2.72811 2.72829 2.74978 2.75340 2.75818 2.78414 2.79137 2.79508 2.80264 2.82519 2.83170 2.83453 2.84099 2.85927 2.86751 2.87316 2.87537 2.88243 2.91799 2.92446 2.94687 2.95000 2.98254 2.98286 2.99981 3.00591 3.00846 3.01334 3.06143 3.06310 3.10898 3.11104 3.11173 3.13829 3.14130 3.14853 3.15568 3.17309 3.18478 3.20519 3.20547 3.25707 3.26372 3.27040 3.30429 3.30946 3.31022 3.37649 3.40105 3.43934 3.46260 3.48468 3.51908 3.55455 3.56841 3.60213 3.63468 3.64863 3.69108 3.69348 3.75645 3.81630 3.83901 3.83976 3.89804 3.89990 4.05154 4.06487 4.07394 4.12318 4.15007 4.15182 4.19314 4.21748 4.22367 4.23403 4.24104 4.28461 4.32964 4.61923 4.66407 4.89094 4.91111 5.08378 5.08501 5.45479 5.45749 5.84790 5.85445 23.61659 23.72889 23.88294 23.96335 23.96396 23.98051 23.98230 23.99498 24.00802 24.05350 24.05893 24.16314 24.16416 24.22564 24.23011 24.50915 35.90366 49.99777 50.00088 -19.24068 -19.24067 -14.39421 -10.32682 -10.32681 -10.30210 -10.30209 -10.29818 -10.29751 -10.27986 -10.27984 -10.26714 -10.26714 -10.26633 -10.26632 -10.26247 -10.26247 -10.25964 -10.25962 -1.16415 -1.16411 -0.99783 -0.96503 -0.95271 -0.89593 -0.85588 -0.85082 -0.84160 -0.81746 -0.79007 -0.75715 -0.71630 -0.69795 -0.68488 -0.67140 -0.62458 -0.62281 -0.59962 -0.58543 -0.56072 -0.56037 -0.54962 -0.54958 -0.53119 -0.52680 -0.50798 -0.50626 -0.49586 -0.49436 -0.47745 -0.47192 -0.46120 -0.45899 -0.44831 -0.44058 -0.43737 -0.43206 -0.41128 -0.40538 -0.40131 -0.39960 -0.39713 -0.32941 -0.32683 -0.31782 -0.28614 -0.08025 0.01481 0.02246 0.02417 0.02742 0.03410 0.04249 0.04373 0.04425 0.04923 0.05822 0.06097 0.06186 0.06891 0.06983 0.07122 0.07417 0.07618 0.07865 0.09065 0.09472 0.09781 0.10406 0.10558 0.11276 0.11966 0.12067 0.12619 0.13257 0.13322 0.13576 0.14288 0.14501 0.15112 0.16070 0.16282 0.16874 0.17175 0.17517 0.17717 0.17819 0.17996 0.18280 0.19115 0.19345 0.19362 0.19792 0.20218 0.20762 0.21257 0.21619 0.21879 0.22207 0.22692 0.22717 0.23485 0.23704 0.24098 0.24266 0.24272 0.24663 0.24739 0.25205 0.25986 0.26192 0.26214 0.26316 0.26844 0.26936 0.27474 0.27541 0.27706 0.28232 0.28753 0.29071 0.29195 0.29932 0.29976 0.30192 0.30516 0.30805 0.30979 0.31739 0.32111 0.32307 0.32939 0.33342 0.33553 0.34139 0.34698 0.34805 0.35153 0.35481 0.35906 0.36588 0.37773 0.37858 0.38475 0.39410 0.39711 0.39715 0.40525 0.41506 0.42074 0.43294 0.43922 0.45676 0.46247 0.46867 0.48555 0.48708 0.49219 0.53702 0.53718 0.55765 0.56078 0.56608 0.57351 0.57400 0.58103 0.58589 0.59337 0.60700 0.61759 0.62440 0.62951 0.64429 0.64457 0.65130 0.66042 0.66379 0.67294 0.67511 0.68213 0.68426 0.68525 0.68810 0.68941 0.69353 0.70819 0.71037 0.72373 0.72425 0.72655 0.73624 0.74093 0.75352 0.76212 0.76459 0.76996 0.77064 0.77303 0.77722 0.79349 0.79432 0.79649 0.80657 0.80880 0.81503 0.81840 0.82478 0.82638 0.84740 0.85256 0.86263 0.87033 0.89963 0.90479 0.91712 0.93260 0.93613 0.93752 0.94830 0.95138 0.96633 0.97131 0.97609 0.97843 0.98563 0.99963 1.00116 1.01296 1.01321 1.03148 1.04763 1.05436 1.05805 1.06574 1.07352 1.07425 1.08452 1.09424 1.09971 1.10489 1.10814 1.11670 1.12660 1.12747 1.14093 1.15610 1.16264 1.16361 1.17639 1.19359 1.20731 1.21662 1.23152 1.25708 1.30804 1.32430 1.32792 1.34118 1.34816 1.34876 1.36038 1.37082 1.41136 1.44580 1.44881 1.47230 1.48466 1.50297 1.50330 1.51538 1.52606 1.55056 1.55419 1.55756 1.57710 1.59148 1.59386 1.59778 1.61094 1.61476 1.61905 1.62651 1.62948 1.65020 1.65145 1.66110 1.66287 1.67083 1.69629 1.70514 1.71468 1.72374 1.72940 1.75754 1.75938 1.76091 1.76655 1.77841 1.77913 1.78235 1.78431 1.80078 1.82534 1.83663 1.85336 1.85457 1.86470 1.88950 1.89927 1.90178 1.92203 1.94173 1.94863 1.96479 1.97149 1.98384 1.98890 2.00223 2.00528 2.03198 2.03554 2.04696 2.05657 2.05660 2.07081 2.09279 2.09361 2.10895 2.11840 2.12805 2.14237 2.14242 2.15107 2.16063 2.17715 2.18142 2.18190 2.19196 2.19638 2.21205 2.24167 2.27621 2.27754 2.30834 2.32009 2.37032 2.37710 2.39350 2.40184 2.42604 2.46324 2.48263 2.48520 2.49478 2.50413 2.50667 2.50702 2.54239 2.54502 2.58552 2.58770 2.59951 2.61382 2.61624 2.67987 2.68504 2.68771 2.70221 2.71909 2.72791 2.73063 2.73106 2.75349 2.75486 2.75862 2.78430 2.79185 2.79535 2.80404 2.82566 2.83281 2.83710 2.84492 2.86351 2.86773 2.87397 2.87564 2.88332 2.91916 2.92565 2.94834 2.95006 2.98245 2.98324 3.00303 3.00982 3.00990 3.01569 3.06338 3.06430 3.11279 3.11380 3.11413 3.13980 3.15042 3.15247 3.16664 3.17377 3.18746 3.20629 3.20651 3.25851 3.26433 3.27337 3.30642 3.31315 3.31395 3.37731 3.40209 3.44016 3.46358 3.48555 3.51987 3.55533 3.56897 3.60279 3.63528 3.64957 3.69172 3.69368 3.75982 3.82081 3.83924 3.83999 3.89818 3.90037 4.06374 4.06569 4.08077 4.12980 4.15096 4.15265 4.19700 4.21956 4.22486 4.23539 4.24235 4.28643 4.33202 4.62467 4.66872 4.89258 4.91270 5.08791 5.08914 5.45575 5.45844 5.84912 5.85569 23.61837 23.72970 23.88955 23.96333 23.96393 23.98123 23.98313 23.99622 24.00860 24.05394 24.05885 24.16363 24.16464 24.22608 24.23054 24.50866 35.90889 49.99882 50.00193 0.0897 0.0032 -3.8734 3.8744 -114.2660 -59.8045 -134.4860 9.6896 0.4626 0.3245 -11.4139 43.0477 -31.6338 9.6896 0.4626 0.3245 -0.5014 3.6448 -143.2773 -1.0453 2.1016 -14.0560 2.1001 2.9873 18.7424 5.7802 -256.0701 -5697.3266 -2008.0461 17.4402 14.2931 280.6068 4.8841 25.4689 2.5051 -1451.6102 -294.0782 -1674.7576 -0.3942 5.1677 13.6582 GINC-KIMIK2183 EGARCIAP 2024-07-15T00:00:00.000 0 UV/Vis 0 2 Version=EM64L-G09RevD.01 HF=-823.087017 S2=0.800027 S2-1=0. S2A=0.752314 RMSD=2.463e-09 PG=C01 [X(C16H14N1O2)] 0 -0.023831 -0.020386 1.209781 0 0.037569 -1.313753 0.544994 0 0.608378 -1.470444 -0.744432 0 -0.428931 -2.482432 1.188679 0 0.677965 -2.709707 -1.354189 0 1.033054 -0.610845 -1.250967 0 -0.365084 -3.731671 0.583097 0 -0.86346 -2.405498 2.180985 0 0.184865 -3.855084 -0.702928 0 1.128234 -2.825152 -2.335057 0 -0.746415 -4.596158 1.113307 0 -0.054322 1.273578 0.544009 0 0.383015 2.441489 1.209156 0 -0.566028 1.431786 -0.769789 0 0.347561 3.69129 0.602431 0 0.771978 2.363524 2.220114 0 -0.607125 2.671626 -1.380953 0 -0.968344 0.573126 -1.295747 0 -0.143469 3.816256 -0.707156 0 -1.012595 2.788023 -2.381068 0 -0.170901 -6.221072 -0.778228 0 -1.245806 -6.167819 -0.566403 0 0.374658 -6.432986 0.149391 0 0.705102 4.55501 1.150215 0 0.018336 -7.015593 -1.501129 0 0.296488 -5.01948 -1.391196 0 -0.223206 4.981112 -1.398762 0 0.215423 6.182419 -0.764278 0 0.058527 6.977497 -1.494273 0 1.279734 6.129603 -0.504305 0 -0.371479 6.393092 0.138028 0 -0.05657 -0.020894 2.623438 0 -0.083693 -0.021265 3.794168