Gaussian 09 27-Feb-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 63 (5D, 7F) 6-311+G(d,p) RB3LYP TD-FC 6-311+G(d,p) SP #p td=nstates=20 b3lyp 6-311+g(d,p) scrf=(solvent=ethanol,pcm) nosymm scf=maxcyc=512 396.3117999999998 1 1 AuxInfo=1/0/N:60,15,17,13,14,3,4,23,24,5,7,25,27,31,32,46,47,33,36,48,51,19,12,2,22,9,29,1,43,45,44,56/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15,16,17)(18,19,20,21)(24,25)(26,27)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:63nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCCHHCHHHHHHNONCCCHHCHHHHOHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;;;s31;s31;s31;s32;s32;s32;s33;s33;s36;s36;s9s31s32;s33s36;s29;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48s51;s51;s51;s25;s19;s60;s60;s60;/rC:-.1734,.003,1.1687;-.1948,-1.2388,.4546;.3467,-1.3705,-.857;-.7537,-2.4182,1.0246;.3302,-2.5627,-1.5394;.8501,-.5219,-1.3074;-.7973,-3.6109,.3428;-1.2207,-2.3619,2.0017;-.2489,-3.7374,-.9696;.82,-2.6059,-2.5035;-1.3038,-4.4467,.8071;-.1241,-.015,2.6358;-.886,.8961,3.399;.6818,-.9465,3.3247;-.8479,.8654,4.7872;-1.5358,1.6021,2.8921;.7294,-.9547,4.7134;1.2929,-1.6426,2.7594;-.0347,-.053,5.4709;-1.4622,1.5601,5.3538;1.3712,-1.6697,5.2214;-.2015,1.2624,.4853;.3916,2.4308,1.0452;-.8402,1.4256,-.7766;.3797,3.6407,.3949;.9211,2.3536,1.9885;-.8797,2.6368,-1.4263;-1.3782,.5882,-1.2079;-.2544,3.7962,-.8753;-1.4485,2.7064,-2.344;-.6849,-6.1878,-1.019;-.1535,-5.0368,-3.0988;.2108,-7.3339,-1.4995;-1.7317,-6.3927,-1.2832;-.6034,-6.1281,.0656;.7304,-6.2206,-3.4858;-1.1639,-5.1943,-3.5022;.2428,-4.1232,-3.536;-.1781,-8.2839,-1.1233;1.2302,-7.1876,-1.1082;.7211,-6.3519,-4.5711;1.7655,-6.0361,-3.1574;-.2563,-4.9265,-1.6364;.2376,-7.4287,-2.9175;-.2551,4.9905,-1.5342;-.7746,5.1461,-2.8988;-.0761,6.2852,-.8601;.0867,6.147,-3.6748;-1.816,5.4952,-2.8617;-.7431,4.1943,-3.4278;.7656,7.2261,-1.7193;-1.0683,6.7313,-.7017;.3942,6.1606,.1125;-.3679,6.3406,-4.6501;1.0904,5.72,-3.8296;.1825,7.3974,-3.0058;.8077,8.2145,-1.2541;1.7899,6.8313,-1.8114;.9045,4.4698,.8512;.0351,-.0507,6.9766;.793,.6635,7.3248;-.9202,.2474,7.4205;.3091,-1.0354,7.3677; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10353.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB chk=uvvis_frag1cat #p td=nstates=20 b3lyp 6-311+g(d,p) scrf=(solvent=ethanol,pcm) nosymm 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=4,74=-5/1,2,8,3 4//1 5/5=2,7=512,38=5,53=4/2 8/6=1,10=2,108=20/1 9/41=20,42=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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 12 1 1 12 1 1 1 1 1 1 14 16 14 12 12 12 1 1 12 1 1 1 1 16 1 1 1 12 1 1 1 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 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 1 1 0 1 1 1 1 1 1 2 0 2 0 0 0 1 1 0 1 1 1 1 0 1 1 1 0 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 63 1.00e+00 60 T IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 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= 890 RedAO= T EigKep= 1.02D-06 NBF= 890 NBsUse= 881 1.00D-06 EigRej= 8.98D-07 NBFU= 881 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.3117999999998 AuxInfo=1/0/N:60,15,17,13,14,3,4,23,24,5,7,25,27,31,32,46,47,33,36,48,51,19,12,2,22,9,29,1,43,45,44,56/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15,16,17)(18,19,20,21)(24,25)(26,27)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:63nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCCHHCHHHHHHNONCCCHHCHHHHOHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;;;s31;s31;s31;s32;s32;s32;s33;s33;s36;s36;s9s31s32;s33s36;s29;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48s51;s51;s51;s25;s19;s60;s60;s60;/rC:-.1734,.003,1.1688;-.1948,-1.2388,.4546;.3467,-1.3705,-.857;-.7537,-2.4182,1.0246;.3302,-2.5627,-1.5394;.8501,-.5219,-1.3074;-.7973,-3.6109,.3428;-1.2207,-2.3619,2.0017;-.2489,-3.7374,-.9696;.82,-2.6059,-2.5035;-1.3038,-4.4467,.8071;-.1241,-.015,2.6358;-.886,.8961,3.399;.6818,-.9465,3.3247;-.8479,.8654,4.7872;-1.5359,1.6021,2.8921;.7294,-.9547,4.7134;1.2929,-1.6426,2.7594;-.0347,-.053,5.4708;-1.4622,1.5602,5.3538;1.3712,-1.6697,5.2214;-.2015,1.2624,.4853;.3916,2.4308,1.0452;-.8402,1.4256,-.7766;.3798,3.6407,.3949;.9211,2.3536,1.9885;-.8797,2.6368,-1.4262;-1.3782,.5882,-1.2079;-.2544,3.7962,-.8753;-1.4485,2.7064,-2.344;-.6849,-6.1878,-1.019;-.1535,-5.0368,-3.0988;.2108,-7.3339,-1.4995;-1.7317,-6.3927,-1.2832;-.6034,-6.1281,.0656;.7304,-6.2206,-3.4858;-1.1639,-5.1943,-3.5022;.2428,-4.1232,-3.5361;-.1781,-8.2839,-1.1233;1.2302,-7.1876,-1.1082;.7211,-6.3519,-4.5711;1.7655,-6.0361,-3.1574;-.2563,-4.9265,-1.6364;.2376,-7.4287,-2.9175;-.2551,4.9905,-1.5342;-.7746,5.1461,-2.8988;-.0761,6.2852,-.8601;.0867,6.147,-3.6748;-1.816,5.4952,-2.8617;-.7431,4.1943,-3.4278;.7656,7.2261,-1.7193;-1.0683,6.7313,-.7017;.3942,6.1606,.1125;-.3679,6.3406,-4.6501;1.0904,5.7201,-3.8296;.1825,7.3974,-3.0058;.8077,8.2145,-1.2541;1.7899,6.8313,-1.8114;.9045,4.4698,.8512;.0351,-.0507,6.9766;.793,.6635,7.3248;-.9201,.2474,7.4205;.3091,-1.0354,7.3677; 0.1460447 0.0621203 0.0446470 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= 863 865 867 868 871 MxSgAt= 63 MxSgA2= 63. 1 Closed 1 1 1 -1345.13463449525 -1345.42268284522 -0.288048349968 -1345.71186068272 -0.289177837501 -1345.58214160061 0.129719082110 -1345.75833676922 -0.176195168609 -1345.76699573478 -0.008658965556 -1345.76746954607 -0.000473811288 -1345.76748000164 -0.000010455574 -1345.76748158512 -0.000001583477 -1345.76748167143 -0.000000086308 -1345.76748168362 -0.000000012194 -1345.76748168472 -0.000000001104 -1345.76748168488 -0.000000000161 -1345.76748168492 -0.000000000038 -1345.76748168467 0.000000000256 -1345.76748168492 -0.000000000253 -1345.76748168487 0.000000000048 -1345.76748168477 0.000000000101 -1345.76748168 18 1.339581938036e+03 -9.014800736777e+03 3.373808076929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2844268 IEndB= 2844268 NGot= 5502926848 MDV= 5501196755 LenX= 5501196755 LenY= 5500345749 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. 1 Singlet-?Sym 2.3616 525.00 1.1082 0.000 114 115 0.70878 -1345.68069482 2 Singlet-?Sym 2.8969 427.98 0.5119 0.000 113 115 0.69610 3 Singlet-?Sym 3.4441 359.99 0.0011 0.000 111 115 0.69778 4 Singlet-?Sym 3.5827 346.07 0.0105 0.000 109 115 0.45290 110 115 0.30412 112 115 -0.42859 5 Singlet-?Sym 3.6714 337.71 0.0338 0.000 109 115 0.35266 110 115 0.25439 112 115 0.53931 6 Singlet-?Sym 3.7797 328.03 0.0046 0.000 107 115 0.35159 108 115 0.60395 7 Singlet-?Sym 3.8563 321.51 0.0060 0.000 109 115 -0.39678 110 115 0.57714 8 Singlet-?Sym 4.0675 304.82 0.0282 0.000 107 115 0.50995 108 115 -0.28928 114 116 -0.33823 114 118 -0.15911 9 Singlet-?Sym 4.0909 303.07 0.0327 0.000 107 115 0.29021 108 115 -0.16765 114 116 0.60202 10 Singlet-?Sym 4.3057 287.95 0.1562 0.000 114 117 0.68812 11 Singlet-?Sym 4.5458 272.74 0.0678 0.000 113 116 -0.23298 114 118 0.44194 114 119 -0.42905 114 120 -0.12383 12 Singlet-?Sym 4.5700 271.30 0.0892 0.000 107 115 0.10195 113 116 0.23808 113 117 0.11028 114 118 0.46055 114 119 0.40064 114 120 -0.11698 13 Singlet-?Sym 4.7241 262.45 0.0163 0.000 113 116 0.60031 114 119 -0.34579 14 Singlet-?Sym 4.7850 259.11 0.0561 0.000 114 118 0.14848 114 120 0.66780 15 Singlet-?Sym 4.8430 256.01 0.0034 0.000 102 115 0.10743 104 115 -0.10392 106 115 0.61114 113 118 -0.29120 16 Singlet-?Sym 5.0044 247.75 0.0078 0.000 113 117 0.64109 113 119 0.16974 114 118 -0.10488 17 Singlet-?Sym 5.0595 245.05 0.0993 0.000 102 115 0.14591 106 115 0.24615 111 117 -0.10091 113 118 0.59560 114 121 -0.12795 18 Singlet-?Sym 5.1461 240.93 0.0026 0.000 113 118 0.10263 114 121 0.66904 19 Singlet-?Sym 5.2126 237.85 0.0002 0.000 100 115 0.12251 101 115 -0.10202 103 115 0.25654 105 115 0.62652 20 Singlet-?Sym 5.2575 235.83 0.0079 0.000 111 117 -0.13769 113 117 -0.14115 113 119 0.61415 113 120 -0.17811 PT85032.100S 2024-02-27T12:31:07.000 -10.25931 -10.24370 -10.23371 -10.23366 -10.23322 -10.23312 -10.22448 -10.22422 -10.22396 -10.22377 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0.70735 0.70961 0.71300 0.71616 0.72043 0.72164 0.72319 0.72761 0.73007 0.73262 0.73571 0.73935 0.74089 0.74354 0.74747 0.75022 0.75201 0.75369 0.75840 0.76052 0.76344 0.76787 0.77142 0.77524 0.77962 0.78303 0.78779 0.79304 0.79495 0.80402 0.80519 0.82326 0.82590 0.83147 0.84548 0.84870 0.85505 0.86555 0.86750 0.87233 0.87786 0.88031 0.88754 0.89110 0.89518 0.90282 0.90648 0.90813 0.91429 0.91600 0.91805 0.92098 0.92718 0.93317 0.93635 0.93921 0.94770 0.95473 0.96456 0.96939 0.97851 0.98485 0.98978 0.99505 1.00062 1.00115 1.00343 1.01219 1.01853 1.02274 1.02544 1.02561 1.02826 1.03651 1.03762 1.05115 1.05597 1.05922 1.06115 1.07961 1.07973 1.08586 1.10057 1.10441 1.10959 1.11277 1.11668 1.12154 1.13253 1.13509 1.13909 1.14370 1.15886 1.17275 1.17982 1.18431 1.19119 1.19887 1.20555 1.21432 1.22393 1.23466 1.23805 1.27137 1.27499 1.28459 1.30274 1.31214 1.32163 1.32528 1.32881 1.33058 1.33906 1.34130 1.35359 1.35737 1.36372 1.36701 1.37668 1.38439 1.39217 1.40873 1.42768 1.43783 1.44277 1.44588 1.45866 1.46556 1.47260 1.47783 1.48733 1.49620 1.50191 1.50526 1.50701 1.50949 1.51545 1.51619 1.52044 1.52481 1.52868 1.53791 1.53864 1.54697 1.54777 1.54978 1.55422 1.55734 1.55967 1.56586 1.56970 1.57256 1.57818 1.57874 1.58162 1.58328 1.58815 1.59006 1.59370 1.59765 1.60239 1.60821 1.61019 1.61757 1.62074 1.62301 1.62470 1.62724 1.63312 1.63708 1.64632 1.65135 1.65773 1.66094 1.66672 1.66893 1.68245 1.68836 1.69469 1.69608 1.70359 1.70399 1.70579 1.71316 1.71853 1.71967 1.72665 1.72955 1.73638 1.74088 1.74334 1.75133 1.76032 1.77364 1.77554 1.77704 1.78754 1.79545 1.80336 1.80529 1.80665 1.81306 1.81614 1.82251 1.82907 1.83583 1.84253 1.84839 1.85613 1.86796 1.87173 1.87695 1.88527 1.88805 1.89449 1.89741 1.90438 1.90926 1.91319 1.91718 1.91801 1.92198 1.92399 1.94291 1.94402 1.94909 1.95734 1.97169 1.97787 1.98236 1.98660 1.99458 1.99875 2.00174 2.01059 2.01625 2.02446 2.03374 2.03790 2.04510 2.04942 2.05449 2.05964 2.06870 2.07114 2.07434 2.07573 2.08087 2.08400 2.09668 2.09941 2.10103 2.11380 2.12141 2.12963 2.13502 2.14370 2.15705 2.16883 2.18287 2.19707 2.20502 2.20808 2.21234 2.21685 2.22172 2.22488 2.22685 2.25500 2.26423 2.27311 2.28284 2.28519 2.29450 2.29811 2.30276 2.31103 2.31833 2.33233 2.34619 2.36769 2.37673 2.38143 2.38324 2.40918 2.41146 2.41664 2.41940 2.42335 2.43208 2.43311 2.44146 2.44214 2.44735 2.45034 2.45635 2.48473 2.49156 2.49998 2.50123 2.50785 2.51528 2.52199 2.52815 2.54545 2.55370 2.55518 2.56793 2.57527 2.58569 2.58936 2.59194 2.60087 2.60637 2.60881 2.61147 2.63463 2.63677 2.63991 2.66551 2.66582 2.68199 2.68425 2.68878 2.69161 2.69888 2.70867 2.71150 2.71450 2.71486 2.71727 2.72138 2.73268 2.74142 2.74472 2.74885 2.75522 2.76294 2.76816 2.77614 2.78491 2.78862 2.79838 2.80267 2.80566 2.81224 2.82113 2.82876 2.83158 2.83487 2.84701 2.84870 2.85585 2.85901 2.86825 2.86953 2.87785 2.88708 2.89211 2.89771 2.90935 2.91524 2.92062 2.92180 2.92584 2.92860 2.93225 2.93603 2.93744 2.94285 2.94767 2.94995 2.95207 2.96111 2.96720 2.97192 2.97880 2.99068 2.99418 3.00939 3.01100 3.01688 3.02800 3.05400 3.06842 3.08278 3.09396 3.09734 3.11724 3.15751 3.15779 3.17344 3.17385 3.19146 3.19919 3.20530 3.20978 3.21913 3.23876 3.25542 3.26043 3.31789 3.32209 3.33224 3.33470 3.36695 3.37237 3.37878 3.40543 3.40657 3.43272 3.47602 3.51257 3.52359 3.52671 3.53426 3.53594 3.55177 3.55256 3.57204 3.60839 3.61098 3.63903 3.66997 3.69353 3.72052 3.72182 3.77409 3.77452 3.78594 3.78717 3.79242 3.81614 3.81687 3.81691 3.83165 3.83246 3.91640 3.96052 3.96151 3.97958 3.98852 3.99732 4.01237 4.01873 4.05407 4.05456 4.07017 4.07239 4.13421 4.13870 4.14673 4.15063 4.15918 4.16335 4.17809 4.19295 4.28543 4.28594 4.30360 4.50278 4.53860 4.80166 4.81995 4.83012 4.83320 4.83492 5.08662 5.09256 5.09303 5.10112 5.38223 5.38336 5.64634 5.64694 23.53920 23.68808 23.69935 23.80482 23.80529 23.85678 23.86355 23.88420 23.88753 23.88832 23.89147 23.89428 23.91814 23.91923 23.92055 23.92891 23.93508 23.93818 23.95317 23.98686 23.98989 24.02650 24.08923 24.11822 24.11909 24.16027 24.17041 24.17331 35.56944 35.57033 49.90604 49.90670 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H C C C H H C H H H H H H N O N C C C H H C H H H H O H H H C H H H 0.871005 0.746512 -0.650669 -0.515549 -0.133736 0.176626 -0.061721 0.172048 -0.383151 0.142694 0.149571 0.644001 -0.220342 -0.230872 -0.823394 0.161571 -0.891149 0.161542 0.737298 0.148391 0.147963 0.894864 -0.578384 -0.622619 -0.037346 0.171523 -0.289861 0.177280 -0.362920 0.149284 -0.100470 -0.164896 -0.325791 0.187116 0.172992 -0.248563 0.185686 0.175616 0.183019 0.157207 0.179569 0.154890 0.195223 -0.211685 0.188599 -0.083779 -0.157420 -0.342809 0.187239 0.173319 -0.252198 0.185301 0.175572 0.183091 0.157144 -0.211114 0.179556 0.154725 0.142680 -0.569109 0.184770 0.157631 0.156428 1.00000 -0.5284 0.0071 0.7264 0.8983 -184.3617 -119.7042 -136.0141 1.2653 1.0696 0.3041 -37.6684 26.9892 10.6792 1.2653 1.0696 0.3041 54.7610 -3.3502 92.4780 17.3397 1.8420 -17.3417 17.4080 0.4582 78.7336 12.8186 -646.2824 -20633.2255 -7470.8813 2.6621 42.6733 310.3167 12.5916 56.9610 39.9573 -3412.7480 -1583.6813 -5171.6942 4.7564 27.9840 -153.2345 GINC-KIMIK2175 EGARCIAP 2024-02-27T00:00:00.000 0 UV/Vis 1 1 Version=EM64L-G09RevD.01 HF=-1345.7674817 RMSD=5.838e-09 PG=C01 [X(C28H31N2O2)] 0 -0.173437 0.003011 1.168755 0 -0.194789 -1.238818 0.454615 0 0.346732 -1.370507 -0.856986 0 -0.753658 -2.418207 1.02456 0 0.330211 -2.562684 -1.539434 0 0.850135 -0.521855 -1.307436 0 -0.797262 -3.610886 0.34281 0 -1.220716 -2.361886 2.001732 0 -0.24886 -3.737419 -0.969611 0 0.820047 -2.60592 -2.503472 0 -1.30382 -4.446721 0.807079 0 -0.124147 -0.014955 2.63576 0 -0.885952 0.896119 3.398994 0 0.681764 -0.946468 3.324692 0 -0.847872 0.865406 4.787228 0 -1.535854 1.602093 2.89209 0 0.729395 -0.954715 4.713438 0 1.292899 -1.642578 2.759386 0 -0.034708 -0.053003 5.470849 0 -1.462243 1.560153 5.353795 0 1.371198 -1.669672 5.22136 0 -0.201524 1.262438 0.485311 0 0.391596 2.430756 1.045226 0 -0.840235 1.425641 -0.776641 0 0.379751 3.640696 0.394901 0 0.921142 2.35364 1.988525 0 -0.879672 2.636846 -1.426246 0 -1.378204 0.588204 -1.207894 0 -0.254394 3.79617 -0.875322 0 -1.448487 2.706352 -2.344035 0 -0.684929 -6.187819 -1.018988 0 -0.15349 -5.036765 -3.098771 0 0.210795 -7.333935 -1.499522 0 -1.731708 -6.392687 -1.283199 0 -0.603418 -6.12812 0.065579 0 0.730437 -6.220583 -3.485834 0 -1.163868 -5.194278 -3.502237 0 0.242798 -4.123223 -3.536051 0 -0.17808 -8.283918 -1.123266 0 1.230186 -7.187649 -1.108203 0 0.721102 -6.351861 -4.571092 0 1.765535 -6.036131 -3.157379 0 -0.2563 -4.926485 -1.636405 0 0.237561 -7.428663 -2.91755 0 -0.255129 4.99048 -1.534186 0 -0.774595 5.146066 -2.898762 0 -0.076089 6.285201 -0.860122 0 0.086665 6.146992 -3.674837 0 -1.81599 5.495162 -2.861698 0 -0.743126 4.194316 -3.42781 0 0.765601 7.22608 -1.719327 0 -1.068306 6.731307 -0.701697 0 0.394184 6.160633 0.112548 0 -0.367907 6.340563 -4.650074 0 1.090403 5.720053 -3.829559 0 0.182485 7.397352 -3.005801 0 0.807743 8.214471 -1.254128 0 1.789889 6.83128 -1.811371 0 0.90446 4.469843 0.851175 0 0.03509 -0.050721 6.976598 0 0.79297 0.663521 7.324793 0 -0.920149 0.247436 7.420472 0 0.309138 -1.03543 7.367733