Gaussian 09 22-Apr-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 87 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethanol) nosymm scf=maxcyc=512 536.4068999999997 0 1 AuxInfo=1/0/N:74,78,67,69,25,27,65,66,23,24,3,4,13,14,5,7,15,17,47,48,33,34,49,52,35,38,61,71,29,64,22,2,12,9,19,1,46,32,57,43,60;82,86/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(32,33)(34,35)(37,38)(39,40);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3;/rA:87nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCCHHCHHHHOHHNCCCHHCHHHHOHHOCHHC3C3C3C3HC3HC3HHCHHHCHHHCHHHOH/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;s25;s27;s19;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35s38;s38;s38;s9;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49s52;s52;s52;s1;s60;s61;s61;s61;s64;s64;s65;s65;s66;s66;s67s69;s67;s69;s71;s74;s74;s74;s29;s78;s78;s78;;s82;s82;s82;s82;s86;/rC:-.0745,.1728,-.7601;-1.3073,-.6175,-.3106;-2.5502,-.3408,-.9091;-1.3029,-1.4934,.7769;-3.7202,-.9337,-.4593;-2.6062,.3793,-1.7189;-2.472,-2.1101,1.2281;-.3735,-1.717,1.2892;-3.7114,-1.8468,.6186;-4.6598,-.6628,-.93;-2.3994,-2.8055,2.0559;1.2685,-.3832,-.255;2.2624,.4686,.2451;1.5923,-1.7366,-.3972;3.5091,-.017,.6239;2.0657,1.5319,.3205;2.8358,-2.2366,-.0119;.8586,-2.4251,-.806;3.825,-1.3856,.516;4.258,.6825,.9825;3.0194,-3.2996,-.1161;.045,.2723,-2.2904;.6434,1.394,-2.8793;-.3377,-.7862,-3.1218;.8269,1.4621,-4.2596;.9664,2.2179,-2.2527;-.1455,-.7159,-4.5024;-.7965,-1.6715,-2.6931;.433,.4109,-5.0993;1.2893,2.3472,-4.6913;-.4555,-1.552,-5.1251;5.1077,-1.8416,.8901;5.5688,-1.4721,2.2386;5.4553,-3.2284,.5799;7.0648,-1.7359,2.3697;5.0284,-2.0582,3.0025;5.3744,-.4148,2.4277;6.9573,-3.436,.7675;4.9065,-3.9403,1.2223;5.1992,-3.4428,-.4622;7.3956,-1.5437,3.3945;7.6184,-1.0716,1.6864;7.3746,-3.0979,2.0868;7.2143,-4.4883,.6158;7.5055,-2.8269,.0305;-4.919,-2.4104,1.0727;-5.8034,-3.0098,.0603;-4.8818,-3.2231,2.2888;-7.1904,-3.2453,.6492;-5.3885,-3.9715,-.2881;-5.8916,-2.3501,-.8044;-6.3025,-3.456,2.8001;-4.3923,-4.197,2.1109;-4.3174,-2.6943,3.0627;-7.8238,-3.7689,-.0726;-7.6564,-2.2772,.8955;-7.1254,-4.067,1.8115;-6.2861,-4.1325,3.6594;-6.7404,-2.4946,3.1142;-.2284,1.5526,-.3131;-.5657,1.7486,1.0789;-1.6343,1.5475,1.2173;-.005,1.0438,1.7012;-.2195,3.1705,1.4297;.9364,3.4712,2.1581;-1.0343,4.2263,.9976;1.2718,4.7953,2.4483;1.5807,2.6648,2.5005;-.6932,5.5468,1.2846;-1.9258,4.0065,.4164;.4634,5.8549,2.0177;2.1749,5.0071,3.0162;-1.3349,6.3533,.9365;.8073,7.2871,2.3537;.5394,7.9649,1.5358;.2611,7.6241,3.2447;1.8758,7.4058,2.5609;.6065,.5048,-6.5968;-.2201,1.0637,-7.0553;1.5332,1.0264,-6.8602;.6281,-.4865,-7.0614;-1.7971,3.9057,-2.5304;-2.6531,4.4215,-2.9773;-1.223,4.6381,-1.9425;-1.1547,3.5307,-3.3399;-2.306,2.8536,-1.7204;-1.5399,2.4071,-1.3031; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-111187.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethano 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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 1 14 12 12 12 1 1 12 1 1 1 1 16 1 1 14 12 12 12 1 1 12 1 1 1 1 16 1 1 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 16 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 1.0078250 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 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 15.9949146 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 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 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 1 2 0 0 0 1 1 0 1 1 1 1 0 1 1 2 0 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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 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 87 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=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= 1210 RedAO= T EigKep= 1.14D-06 NBF= 1210 NBsUse= 1197 1.00D-06 EigRej= 9.05D-07 NBFU= 1197 Grimme-D3 -0.1063628831 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 536.4068999999997 AuxInfo=1/0/N:74,78,67,69,25,27,65,66,23,24,3,4,13,14,5,7,15,17,47,48,33,34,49,52,35,38,61,71,29,64,22,2,12,9,19,1,46,32,57,43,60;82,86/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(32,33)(34,35)(37,38)(39,40);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3;/rA:87nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCCHHCHHHHOHHNCCCHHCHHHHOHHOCHHC3C3C3C3HC3HC3HHCHHHCHHHCHHHOH/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;s25;s27;s19;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35s38;s38;s38;s9;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49s52;s52;s52;s1;s60;s61;s61;s61;s64;s64;s65;s65;s66;s66;s67s69;s67;s69;s71;s74;s74;s74;s29;s78;s78;s78;;s82;s82;s82;s82;s86;/rC:-.0745,.1728,-.7601;-1.3072,-.6175,-.3106;-2.5502,-.3408,-.9091;-1.3029,-1.4934,.7768;-3.7202,-.9337,-.4593;-2.6062,.3793,-1.7189;-2.4721,-2.1101,1.2281;-.3736,-1.717,1.2891;-3.7114,-1.8468,.6186;-4.6598,-.6628,-.93;-2.3994,-2.8055,2.0559;1.2685,-.3832,-.255;2.2624,.4686,.2451;1.5923,-1.7366,-.3972;3.5091,-.017,.6239;2.0657,1.5319,.3205;2.8358,-2.2366,-.0119;.8586,-2.4251,-.806;3.825,-1.3856,.516;4.258,.6825,.9825;3.0194,-3.2996,-.1161;.045,.2723,-2.2904;.6434,1.394,-2.8793;-.3377,-.7861,-3.1218;.8269,1.4621,-4.2596;.9664,2.2179,-2.2527;-.1455,-.7159,-4.5024;-.7965,-1.6715,-2.6931;.4329,.4109,-5.0993;1.2893,2.3472,-4.6913;-.4555,-1.5521,-5.1251;5.1077,-1.8416,.8901;5.5688,-1.4721,2.2386;5.4553,-3.2284,.5799;7.0648,-1.7359,2.3698;5.0284,-2.0582,3.0025;5.3744,-.4148,2.4277;6.9573,-3.436,.7675;4.9065,-3.9403,1.2222;5.1992,-3.4428,-.4622;7.3956,-1.5437,3.3945;7.6184,-1.0716,1.6864;7.3746,-3.0979,2.0868;7.2143,-4.4883,.6157;7.5055,-2.8269,.0305;-4.919,-2.4104,1.0727;-5.8035,-3.0098,.0603;-4.8818,-3.2231,2.2888;-7.1904,-3.2453,.6492;-5.3885,-3.9715,-.2881;-5.8916,-2.3501,-.8045;-6.3025,-3.456,2.8001;-4.3923,-4.197,2.1109;-4.3174,-2.6943,3.0626;-7.8238,-3.7689,-.0726;-7.6564,-2.2772,.8955;-7.1254,-4.067,1.8115;-6.2861,-4.1325,3.6594;-6.7404,-2.4946,3.1142;-.2284,1.5526,-.3131;-.5657,1.7486,1.0789;-1.6343,1.5475,1.2173;-.005,1.0438,1.7012;-.2195,3.1705,1.4297;.9364,3.4712,2.1581;-1.0343,4.2263,.9976;1.2718,4.7953,2.4483;1.5807,2.6648,2.5005;-.6932,5.5468,1.2846;-1.9258,4.0066,.4164;.4634,5.8549,2.0177;2.1749,5.0071,3.0162;-1.3349,6.3533,.9365;.8073,7.2871,2.3537;.5394,7.9649,1.5358;.2611,7.6241,3.2447;1.8758,7.4058,2.5609;.6065,.5048,-6.5968;-.2201,1.0637,-7.0553;1.5332,1.0264,-6.8602;.6281,-.4865,-7.0614;-1.7971,3.9057,-2.5304;-2.6531,4.4214,-2.9772;-1.223,4.6381,-1.9425;-1.1547,3.5307,-3.3399;-2.306,2.8536,-1.7204;-1.5399,2.4071,-1.3031; 0.0661313 0.0460741 0.0390521 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= 1098 1110 1113 1123 1123 MxSgAt= 87 MxSgA2= 87. 1 Closed 1 1 1 -1846.40430149053 -1846.85849417395 -0.454192683419 -1847.35809284886 -0.499598674907 -1847.38440534454 -0.026312495685 -1847.39431852864 -0.009913184095 -1847.39480814349 -0.000489614856 -1847.39495488325 -0.000146739761 -1847.39496169983 -0.000006816578 -1847.39496227151 -0.000000571679 -1847.39496235118 -0.000000079669 -1847.39496235473 -0.000000003548 -1847.39496235589 -0.000000001166 -1847.39496235602 -0.000000000130 -1847.39496235589 0.000000000129 -1847.39496235602 -0.000000000122 -1847.39496235605 -0.000000000033 -1847.39496235547 0.000000000578 -1847.39496235582 -0.000000000353 -1847.39496235559 0.000000000231 -1847.39496236 19 1.838971271853e+03 -1.440072818661e+04 5.663981743499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 5014021 IEndB= 5014021 NGot= 5502926848 MDV= 5499747258 LenX= 5499747258 LenY= 5498175996 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. PT22361.800S 2024-04-22T12:21:47.000 -14.33194 -10.25813 -10.22629 -10.22278 -10.22252 -10.22238 -10.22215 -10.22103 -10.21845 -10.20649 -10.20565 -10.20516 -10.20441 -10.20409 -10.18993 -10.18847 -10.18695 -10.18590 -10.18454 -10.18256 -10.18081 -10.18025 -10.17998 -10.17824 -10.17806 -10.17789 -10.17767 -10.17740 -10.17686 -10.17677 -10.17645 -10.17637 -10.17607 -10.17580 -10.17578 -10.17529 -10.16875 -10.16780 -1.05107 -1.05054 -1.05017 -1.01095 -0.95137 -0.94955 -0.87530 -0.86549 -0.85841 -0.85410 -0.80993 -0.78646 -0.78382 -0.78308 -0.76982 -0.76149 -0.75381 -0.75223 -0.75151 -0.74944 -0.73240 -0.70998 -0.69336 -0.69009 -0.67573 -0.66860 -0.66765 -0.66391 -0.64265 -0.61899 -0.61666 -0.61361 -0.60866 -0.60590 -0.59559 -0.58087 -0.57893 -0.57133 -0.56582 -0.54507 -0.54318 -0.52522 -0.51370 -0.51255 -0.50062 -0.49703 -0.48811 -0.48746 -0.48472 -0.48301 -0.47893 -0.47742 -0.47540 -0.46694 -0.46422 -0.46076 -0.45874 -0.45593 -0.45479 -0.45304 -0.44418 -0.43908 -0.43861 -0.43564 -0.43537 -0.43199 -0.42923 -0.42550 -0.42372 -0.42287 -0.42221 -0.42152 -0.42000 -0.41911 -0.40747 -0.40020 -0.39923 -0.39583 -0.38776 -0.38621 -0.38041 -0.37744 -0.37453 -0.37179 -0.36851 -0.36695 -0.36598 -0.36228 -0.36050 -0.35647 -0.34856 -0.34648 -0.34490 -0.34285 -0.34090 -0.33861 -0.32521 -0.32455 -0.32290 -0.29884 -0.29298 -0.28349 -0.27494 -0.27050 -0.26976 -0.26382 -0.26332 -0.26146 -0.25635 -0.25104 -0.24565 -0.21268 -0.20981 -0.03200 -0.02888 -0.02577 -0.02261 -0.02148 -0.01713 -0.00665 -0.00375 -0.00069 0.00527 0.00669 0.00919 0.01488 0.01728 0.01843 0.01904 0.02271 0.02360 0.02417 0.02900 0.03067 0.03204 0.03446 0.03661 0.03942 0.04155 0.04340 0.04540 0.04652 0.05032 0.05242 0.05473 0.05534 0.05841 0.05863 0.06015 0.06237 0.06418 0.06678 0.06941 0.07189 0.07572 0.07634 0.07927 0.08113 0.08130 0.08475 0.08585 0.08836 0.08973 0.09136 0.09198 0.09477 0.09650 0.09752 0.10038 0.10163 0.10539 0.10662 0.10837 0.11042 0.11261 0.11392 0.11550 0.11741 0.11832 0.12131 0.12360 0.12444 0.12839 0.12904 0.13024 0.13365 0.13474 0.13638 0.13663 0.13898 0.14154 0.14196 0.14455 0.14543 0.14679 0.15023 0.15147 0.15178 0.15396 0.15517 0.15678 0.15920 0.16250 0.16339 0.16516 0.16617 0.16704 0.17071 0.17272 0.17415 0.17570 0.17652 0.17730 0.18073 0.18209 0.18472 0.18563 0.18634 0.18839 0.18987 0.19093 0.19313 0.19401 0.19490 0.19599 0.19762 0.19962 0.20001 0.20242 0.20360 0.20432 0.20559 0.20679 0.20844 0.20962 0.21086 0.21189 0.21312 0.21434 0.21624 0.21695 0.21879 0.21960 0.22107 0.22375 0.22567 0.22799 0.22853 0.22938 0.22989 0.23242 0.23285 0.23529 0.23550 0.23712 0.23872 0.23927 0.24047 0.24110 0.24134 0.24378 0.24521 0.24638 0.24875 0.25050 0.25091 0.25322 0.25450 0.25562 0.25736 0.25955 0.26060 0.26215 0.26266 0.26410 0.26608 0.26729 0.26820 0.26942 0.27042 0.27229 0.27342 0.27576 0.27607 0.27846 0.27912 0.28161 0.28321 0.28419 0.28532 0.28622 0.28857 0.29022 0.29156 0.29326 0.29574 0.29722 0.29732 0.30123 0.30288 0.30413 0.30579 0.30854 0.31001 0.31155 0.31261 0.31518 0.31764 0.31892 0.31986 0.32191 0.32652 0.32736 0.32828 0.32852 0.32999 0.33348 0.33471 0.33737 0.33980 0.34218 0.34325 0.34530 0.34752 0.34837 0.35052 0.35156 0.35341 0.35588 0.35729 0.35858 0.35963 0.36192 0.36487 0.36978 0.37017 0.37258 0.37321 0.37891 0.38077 0.38413 0.38554 0.38924 0.39166 0.39438 0.39817 0.40015 0.40270 0.40355 0.40777 0.41098 0.41282 0.41814 0.42188 0.42386 0.42855 0.43187 0.43372 0.43777 0.44676 0.45046 0.45576 0.45995 0.46534 0.47009 0.47566 0.47742 0.48401 0.48424 0.48883 0.49368 0.49546 0.49710 0.50140 0.50331 0.50975 0.51075 0.51417 0.51458 0.51918 0.52251 0.52706 0.52951 0.53179 0.53596 0.54044 0.54321 0.54633 0.54942 0.55154 0.55729 0.55801 0.56112 0.56400 0.56524 0.56891 0.57266 0.57798 0.57883 0.58333 0.58396 0.58758 0.58993 0.59393 0.59650 0.59831 0.60107 0.60441 0.60629 0.60967 0.61496 0.61721 0.61997 0.62110 0.62391 0.62736 0.63058 0.63414 0.63827 0.64381 0.64493 0.64845 0.64970 0.65254 0.65394 0.65616 0.65802 0.66051 0.66182 0.66787 0.67278 0.67435 0.67601 0.67759 0.67874 0.68268 0.68409 0.68641 0.68858 0.69201 0.69366 0.69410 0.69631 0.69913 0.69931 0.70421 0.70528 0.70868 0.71098 0.71171 0.71287 0.71398 0.71725 0.71868 0.71991 0.72517 0.72541 0.72768 0.73052 0.73231 0.73391 0.73605 0.73763 0.74245 0.74463 0.74523 0.74730 0.74885 0.75271 0.75419 0.75546 0.75800 0.75898 0.76299 0.76527 0.76810 0.77027 0.77140 0.77250 0.77387 0.78082 0.78179 0.78721 0.79048 0.79232 0.79517 0.79772 0.79877 0.80151 0.80273 0.81009 0.81347 0.81753 0.81871 0.82642 0.82913 0.83090 0.83250 0.83485 0.84220 0.84404 0.85010 0.85443 0.85702 0.86410 0.86823 0.87206 0.87991 0.88427 0.88636 0.89035 0.89456 0.89551 0.89903 0.89971 0.90337 0.90734 0.91287 0.91993 0.92080 0.92241 0.92595 0.92765 0.93189 0.93679 0.94030 0.94334 0.94757 0.94823 0.95465 0.95768 0.96236 0.96448 0.97205 0.97631 0.97813 0.98503 0.98709 0.99156 0.99571 1.00220 1.00580 1.00847 1.01166 1.01583 1.01641 1.02076 1.02535 1.02895 1.03491 1.03834 1.04434 1.04586 1.04928 1.05350 1.05851 1.06028 1.06382 1.07023 1.07414 1.07875 1.08343 1.08547 1.08766 1.09102 1.09472 1.09732 1.10401 1.10540 1.11210 1.11441 1.11960 1.12733 1.13231 1.14126 1.14759 1.15339 1.15869 1.16402 1.17418 1.18057 1.18284 1.18810 1.19147 1.19318 1.19539 1.20126 1.20735 1.21177 1.21911 1.22449 1.23051 1.23516 1.24700 1.25914 1.26425 1.27114 1.27686 1.29050 1.29146 1.29277 1.30606 1.30838 1.32175 1.32459 1.33067 1.33760 1.34928 1.34969 1.35150 1.35534 1.36335 1.36538 1.37079 1.37614 1.38122 1.38534 1.39188 1.39511 1.40021 1.41068 1.41390 1.42634 1.43623 1.45199 1.45494 1.46685 1.47010 1.47351 1.47540 1.48139 1.48582 1.48966 1.49395 1.49698 1.50017 1.50594 1.50956 1.51674 1.51950 1.52641 1.52782 1.53038 1.53498 1.53824 1.54059 1.54434 1.54564 1.54650 1.55205 1.55355 1.55694 1.55867 1.56188 1.56438 1.56801 1.57244 1.57292 1.57967 1.58230 1.58444 1.58551 1.58715 1.59070 1.59268 1.59408 1.59641 1.59955 1.60023 1.60254 1.60597 1.60621 1.60847 1.61294 1.61532 1.61645 1.61844 1.62182 1.62243 1.62854 1.63252 1.63567 1.63589 1.63868 1.63953 1.64241 1.64629 1.65287 1.65685 1.65749 1.66684 1.66714 1.67274 1.67539 1.67916 1.68479 1.69281 1.69382 1.69634 1.70044 1.70742 1.70964 1.71375 1.71576 1.71931 1.72284 1.72756 1.72800 1.72920 1.73479 1.73827 1.73880 1.73994 1.74376 1.74978 1.75034 1.75472 1.75987 1.76468 1.76789 1.77680 1.77888 1.78014 1.78713 1.79227 1.79830 1.80178 1.80474 1.80577 1.81336 1.81676 1.82004 1.82314 1.83492 1.83781 1.84255 1.84770 1.85531 1.85785 1.86092 1.86445 1.86719 1.87078 1.87743 1.88490 1.88750 1.89321 1.89807 1.90205 1.90252 1.91076 1.91630 1.91657 1.92640 1.92954 1.93146 1.93901 1.93986 1.94419 1.94770 1.94999 1.95551 1.96048 1.96219 1.97077 1.97421 1.97981 1.98097 1.98686 1.99657 1.99930 2.00336 2.00707 2.01018 2.01709 2.02035 2.02170 2.02498 2.03200 2.03573 2.04075 2.04583 2.05291 2.05552 2.06053 2.06512 2.06914 2.07000 2.07323 2.07463 2.07689 2.08129 2.08682 2.09195 2.09949 2.10089 2.10599 2.11362 2.12425 2.12625 2.13003 2.13691 2.14322 2.14751 2.14877 2.16073 2.16949 2.17140 2.17432 2.17838 2.18596 2.18915 2.19931 2.20431 2.21164 2.21407 2.22084 2.22715 2.23639 2.24112 2.25303 2.25885 2.26145 2.26343 2.26745 2.27165 2.27681 2.27964 2.29386 2.29550 2.30584 2.31315 2.32164 2.32755 2.33109 2.33344 2.34562 2.35389 2.36352 2.37657 2.38926 2.39051 2.40280 2.40508 2.40874 2.42013 2.42095 2.42781 2.43243 2.43578 2.44012 2.44230 2.44429 2.44696 2.44850 2.45506 2.45893 2.46535 2.46861 2.48292 2.48626 2.49456 2.50205 2.50317 2.50517 2.50847 2.51301 2.51383 2.51768 2.51956 2.52713 2.54687 2.54969 2.55392 2.55599 2.55865 2.56109 2.57000 2.57295 2.58651 2.59476 2.59970 2.60105 2.60251 2.60466 2.60766 2.61017 2.61516 2.62394 2.62822 2.63297 2.63733 2.65418 2.66154 2.66240 2.66511 2.67840 2.68776 2.69019 2.69412 2.70089 2.70371 2.70455 2.71212 2.71308 2.73030 2.73184 2.73303 2.73973 2.74262 2.74614 2.75077 2.75295 2.76347 2.76397 2.77173 2.77533 2.77979 2.78313 2.78977 2.79458 2.79997 2.80181 2.80526 2.81309 2.81408 2.82041 2.82717 2.82834 2.83710 2.83873 2.85072 2.85291 2.85789 2.85990 2.86344 2.87040 2.87280 2.87728 2.88299 2.88636 2.89018 2.89492 2.89794 2.89910 2.90481 2.91458 2.91968 2.92326 2.92533 2.92839 2.93346 2.93759 2.93932 2.94210 2.94763 2.94932 2.95565 2.95736 2.96012 2.96083 2.96607 2.97390 2.97674 2.98567 2.98916 2.99216 2.99988 3.00747 3.01311 3.01849 3.02232 3.02737 3.02852 3.03401 3.04035 3.05401 3.06634 3.07018 3.08228 3.08381 3.10033 3.10906 3.11247 3.11735 3.12200 3.13205 3.14175 3.14731 3.16984 3.17273 3.17814 3.19645 3.19724 3.19883 3.20247 3.20867 3.21152 3.22071 3.23321 3.23674 3.23708 3.24416 3.25421 3.25937 3.27499 3.28074 3.30058 3.31983 3.32659 3.33416 3.34458 3.34538 3.35414 3.37594 3.39635 3.41642 3.42642 3.42905 3.44341 3.47558 3.50788 3.51942 3.53116 3.53815 3.55798 3.56675 3.57625 3.57857 3.58909 3.59552 3.59709 3.60009 3.62119 3.64833 3.65237 3.67543 3.71167 3.72203 3.73102 3.74145 3.74970 3.76532 3.76782 3.79796 3.79928 3.80027 3.80115 3.80721 3.81057 3.82211 3.82429 3.82619 3.82794 3.83017 3.83118 3.85771 3.87568 3.95729 3.97217 3.98035 4.00165 4.01234 4.01496 4.01657 4.03313 4.04582 4.06395 4.06430 4.09220 4.10996 4.14204 4.14390 4.15355 4.15998 4.16617 4.16969 4.17783 4.18496 4.19190 4.20105 4.21935 4.24728 4.26855 4.29325 4.31186 4.31559 4.31782 4.37405 4.41874 4.51462 4.84802 4.85061 4.85430 4.86454 4.88180 4.89027 5.04840 5.05759 5.10642 5.10705 5.13763 5.32297 5.38585 5.38670 5.42692 5.51573 5.65069 5.65114 5.69945 5.77756 23.62802 23.64981 23.67627 23.70824 23.81925 23.81994 23.84215 23.86917 23.87114 23.89655 23.89738 23.92030 23.92682 23.92747 23.93230 23.93414 23.93654 23.96211 23.96988 23.97740 23.98492 23.99022 23.99648 24.00790 24.00969 24.05422 24.07409 24.08062 24.08385 24.09646 24.10345 24.12029 24.12623 24.18004 24.18243 24.18715 24.19569 35.59766 35.60247 49.91931 49.91996 49.95376 50.04593 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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 H N C C C H H C H H H H O H H N C C C H H C H H H H O H H O C H H C C C C H C H C H H C H H H C H H H C H H H O H 1.477541 0.466523 -0.509470 -0.441328 -0.581709 0.172263 0.129724 0.164322 -0.401038 0.132137 0.140620 0.599533 -0.520320 -0.315201 -0.584126 0.154044 0.045390 0.142719 -0.555563 0.131423 0.141839 0.793350 -0.614451 -0.470042 -0.389008 0.160458 -0.849979 0.145112 0.389200 0.131234 0.133240 0.173655 -0.157493 0.048391 -0.268673 0.148412 0.171119 -0.532996 0.159785 0.165909 0.171383 0.146782 -0.225475 0.174688 0.150802 0.173656 -0.176645 0.046282 -0.243298 0.151083 0.172992 -0.522222 0.162943 0.165375 0.172326 0.147448 -0.223937 0.175155 0.150928 0.025352 -0.488394 0.209163 0.175465 0.328056 -0.218134 -0.047298 -0.648411 0.153025 -0.684339 0.167629 0.699425 0.136853 0.139024 -0.538720 0.151990 0.174633 0.149032 -0.487469 0.173573 0.152490 0.148989 -0.351259 0.145630 0.144552 0.152490 -0.430172 0.370013 0.00000 1.9246 0.0570 0.6103 2.0198 -268.4946 -245.2824 -243.2242 8.3370 1.4632 8.8885 -16.1608 7.0513 9.1095 8.3370 1.4632 8.8885 -19.2560 139.5096 -36.7873 72.3582 116.2260 -63.2940 -11.6884 6.9640 -15.3507 36.0306 -22924.1561 -12518.7807 -7658.9859 -454.2662 -186.4191 -888.4723 650.5980 -373.5143 159.2476 -6535.8830 -4988.4797 -3505.3616 809.7502 -78.2979 118.3808 GINC-KIMIK2188 EGARCIAP 2024-04-22T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1847.3949624 RMSD=3.737e-10 Dipole=0.757191,0.0224307,0.2400956 Quadrupole=-12.0151851,5.2424922,6.7726929,6.1983511,1.0878528,6.6083984 PG=C01[X(C37H44N2O4)] 0 -0.074534 0.172813 -0.76005 0 -1.307248 -0.617518 -0.310615 0 -2.550171 -0.340819 -0.909085 0 -1.302938 -1.493443 0.776848 0 -3.720188 -0.933708 -0.459258 0 -2.606188 0.379317 -1.718944 0 -2.472051 -2.110074 1.228118 0 -0.373552 -1.71704 1.289148 0 -3.71144 -1.84681 0.618615 0 -4.659764 -0.662757 -0.929976 0 -2.399444 -2.805525 2.055872 0 1.268473 -0.38322 -0.25495 0 2.262421 0.468592 0.245055 0 1.59227 -1.736553 -0.397234 0 3.509145 -0.016968 0.623878 0 2.065726 1.531927 0.320491 0 2.835829 -2.236636 -0.011872 0 0.858557 -2.425123 -0.805983 0 3.825038 -1.385609 0.516037 0 4.258046 0.682475 0.982456 0 3.019366 -3.299643 -0.116079 0 0.044988 0.27227 -2.290381 0 0.643415 1.394024 -2.87934 0 -0.337686 -0.786148 -3.121845 0 0.826903 1.462072 -4.259618 0 0.96641 2.217888 -2.252746 0 -0.145469 -0.71589 -4.502404 0 -0.796522 -1.671506 -2.693089 0 0.432947 0.4109 -5.099274 0 1.289316 2.347191 -4.691265 0 -0.455539 -1.552054 -5.125117 0 5.107733 -1.841602 0.890138 0 5.568756 -1.472085 2.238584 0 5.4553 -3.228395 0.579949 0 7.064765 -1.735944 2.369753 0 5.028357 -2.058235 3.002502 0 5.374388 -0.41481 2.427744 0 6.9573 -3.435983 0.767496 0 4.906507 -3.940262 1.222246 0 5.199207 -3.442828 -0.462248 0 7.395624 -1.543721 3.394523 0 7.618435 -1.07155 1.686424 0 7.374605 -3.097914 2.086827 0 7.214274 -4.488315 0.615747 0 7.505501 -2.826912 0.030455 0 -4.919035 -2.410393 1.072735 0 -5.803451 -3.009772 0.060275 0 -4.881765 -3.223131 2.28878 0 -7.190432 -3.245259 0.649214 0 -5.388483 -3.971535 -0.288111 0 -5.891616 -2.350143 -0.804452 0 -6.302462 -3.45603 2.80007 0 -4.392334 -4.196959 2.110933 0 -4.317419 -2.6943 3.062646 0 -7.82383 -3.76889 -0.072611 0 -7.656423 -2.277245 0.895482 0 -7.125388 -4.067041 1.81154 0 -6.286059 -4.132492 3.659436 0 -6.740414 -2.49459 3.114239 0 -0.228369 1.552589 -0.313129 0 -0.565742 1.748624 1.078887 0 -1.634268 1.547481 1.217309 0 -0.004995 1.043793 1.70118 0 -0.219459 3.170511 1.429724 0 0.936362 3.471226 2.158068 0 -1.034285 4.226327 0.997582 0 1.271818 4.795284 2.448313 0 1.580677 2.664769 2.500526 0 -0.693225 5.546792 1.28462 0 -1.925843 4.006552 0.416383 0 0.463395 5.854949 2.017729 0 2.1749 5.00708 3.016169 0 -1.334913 6.353315 0.936544 0 0.807285 7.287124 2.353708 0 0.539415 7.964889 1.53579 0 0.261067 7.62409 3.244699 0 1.8758 7.405803 2.560924 0 0.606475 0.504788 -6.596781 0 -0.220109 1.063718 -7.055328 0 1.533231 1.026395 -6.860228 0 0.628138 -0.486468 -7.061397 0 -1.797082 3.90573 -2.530385 0 -2.653083 4.421448 -2.977246 0 -1.223006 4.638131 -1.94246 0 -1.154724 3.53071 -3.3399 0 -2.306028 2.853584 -1.720357 0 -1.539866 2.407112 -1.303061