Gaussian 09 23-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 50 50 (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=512 426.27329999999984 0 1 AuxInfo=1/0/N:41,28,13,15,12,16,4,36,3,37,6,34,23,14,11,5,35,7,33,2,32,21,25,1,24,45,48,26,46,47,49,50,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(20,21)(26,27)(29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,28.1,29.1,30.1,31.1,32.1/rA:50nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHNO1O1NO1O1/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s45;s45;s35;s48;s48;/rC:-.006,.1474,-.2857;1.1032,1.0609,.2586;1.279,1.521,1.5587;2.3618,2.3548,1.8396;3.2404,2.7005,.8087;3.0889,2.2438,-.501;2.0032,1.4148,-.7622;3.7963,2.533,-1.268;2.5323,2.7332,2.8391;.5998,1.2328,2.3546;-.0315,-1.1777,.4904;.712,-2.279,.0463;.745,-3.4628,.7817;.0442,-3.5923,1.9875;-.6923,-2.4876,2.4317;-.7253,-1.2984,1.7038;-1.315,-.4768,2.0954;-1.2518,-2.5534,3.3615;1.3246,-4.3025,.4061;1.2684,-2.2209,-.8829;-1.3806,.9213,-.1404;-1.4307,1.357,.8608;-1.4678,2.0339,-1.0906;-1.5332,2.9142,-1.8434;-2.6201,.0173,-.3072;-2.8082,-.7419,-1.231;-3.4534,.2001,.7178;-4.6529,-.6133,.7069;-5.2319,-.4139,-.1971;-5.2062,-.3194,1.597;-4.38,-1.6702,.7483;.4169,.0082,-1.7546;1.5785,.7666,-2.0051;2.1518,.8099,-3.2713;1.5318,.0678,-4.2759;.3868,-.6998,-4.0506;-.1763,-.7314,-2.774;-1.0662,-1.3158,-2.5842;-.0501,-1.262,-4.8658;3.0422,1.3878,-3.4841;.102,-4.8677,2.7932;.2549,-5.7407,2.1504;.9338,-4.8396,3.5093;-.8174,-5.02,3.3679;4.3754,3.5801,1.1173;5.1451,3.8761,.2009;4.5033,3.9803,2.2761;2.1122,.0912,-5.6254;1.5566,-.5637,-6.5094;3.1279,.7659,-5.8076; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-142439.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 12 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 12 14 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 2 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 2 0 0 2 0 0 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 50 1.00e+00 60 F 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= 828 RedAO= T EigKep= 1.03D-06 NBF= 828 NBsUse= 816 1.00D-06 EigRej= 8.73D-07 NBFU= 816 Grimme-D3 -0.0625090175 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 0 426.27329999999984 AuxInfo=1/0/N:41,28,13,15,12,16,4,36,3,37,6,34,23,14,11,5,35,7,33,2,32,21,25,1,24,45,48,26,46,47,49,50,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(20,21)(26,27)(29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,28.1,29.1,30.1,31.1,32.1/rA:50nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHNO1O1NO1O1/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s45;s45;s35;s48;s48;/rC:-.006,.1474,-.2857;1.1032,1.0609,.2586;1.279,1.521,1.5587;2.3618,2.3548,1.8396;3.2404,2.7005,.8087;3.0889,2.2438,-.501;2.0032,1.4148,-.7622;3.7963,2.533,-1.268;2.5323,2.7332,2.8391;.5998,1.2328,2.3546;-.0315,-1.1777,.4904;.712,-2.279,.0463;.745,-3.4628,.7817;.0442,-3.5923,1.9875;-.6923,-2.4876,2.4317;-.7253,-1.2984,1.7038;-1.315,-.4768,2.0954;-1.2518,-2.5534,3.3615;1.3246,-4.3025,.4061;1.2684,-2.2209,-.8829;-1.3806,.9213,-.1404;-1.4307,1.357,.8608;-1.4678,2.0339,-1.0906;-1.5332,2.9142,-1.8434;-2.6201,.0173,-.3072;-2.8082,-.7419,-1.231;-3.4534,.2001,.7178;-4.6529,-.6133,.7069;-5.2319,-.4139,-.1971;-5.2062,-.3194,1.597;-4.3801,-1.6702,.7484;.4169,.0082,-1.7546;1.5785,.7666,-2.0051;2.1518,.8099,-3.2712;1.5318,.0678,-4.2759;.3868,-.6998,-4.0506;-.1763,-.7314,-2.774;-1.0662,-1.3158,-2.5842;-.0501,-1.262,-4.8658;3.0422,1.3878,-3.4841;.102,-4.8677,2.7932;.2549,-5.7407,2.1504;.9338,-4.8396,3.5093;-.8174,-5.02,3.3679;4.3754,3.5801,1.1173;5.1451,3.8761,.2009;4.5033,3.9803,2.2761;2.1122,.0912,-5.6254;1.5566,-.5637,-6.5094;3.1279,.7659,-5.8076; 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4.958696 5.189444 4.325486 2.959301 2.637786 4.934850 5.908025 4.176333 0.000000 2.192553 2.621273 2.802992 4.041922 4.860760 4.802914 3.798606 5.765138 4.638229 2.523856 2.918855 4.298258 5.288683 5.285826 4.218259 2.873909 2.213741 4.645018 6.310945 4.809018 1.092946 0.000000 2.518699 3.062226 3.850613 4.832707 5.120456 4.599509 3.541096 5.290734 5.650862 4.097070 3.857128 4.964441 6.214191 6.589025 5.783785 4.411854 4.059322 6.396150 7.084359 5.062963 1.465767 2.065773 0.000000 3.523310 3.847517 4.628599 5.389638 5.465018 4.859522 3.990379 5.373988 6.203746 4.999953 4.944230 5.964970 7.262710 7.713493 6.939933 5.566071 5.202026 7.554060 8.081300 5.927912 2.625861 3.122167 1.160097 0.000000 2.617486 3.907976 4.576715 5.906994 6.541439 6.130888 4.851312 6.958644 6.619876 4.350928 2.960622 4.062131 4.961937 5.039202 4.182421 3.060362 2.778573 4.684001 5.893243 4.523406 1.543262 2.138605 2.451175 3.454448 0.000000 3.088218 4.557173 5.441390 6.763670 7.252308 6.650049 5.293474 7.372004 7.560595 5.326364 3.295936 4.047935 4.907069 5.159418 4.575975 3.641596 3.655823 5.176302 5.695439 4.350518 2.448266 3.267735 3.085720 3.920176 1.210386 0.000000 3.590869 4.659830 4.984705 6.302173 7.146071 6.961568 5.782749 7.870445 6.836972 4.491484 3.695841 4.893570 5.571990 5.312928 4.217150 3.264991 2.632260 4.406484 6.572631 5.542401 2.356509 2.334486 3.252012 4.196809 1.333582 2.258614 0.000000 4.812250 6.011338 6.361460 7.700552 8.561248 8.340091 7.111607 9.229762 8.208021 5.806322 4.660747 5.656211 6.104286 5.707624 4.708916 4.109666 3.617776 4.730503 7.030725 6.338213 3.712272 3.779928 4.514781 5.355338 2.357583 2.678550 1.449333 0.000000 5.256700 6.520379 7.015565 8.335316 9.082381 8.740162 7.483950 9.557136 8.910903 6.575003 5.300940 6.234368 6.780639 6.535448 5.640791 4.970452 4.538926 5.751666 7.646759 6.781494 4.076573 4.324754 4.577967 5.240826 2.649374 2.655284 2.092151 1.091902 0.000000 5.550241 6.595850 6.741411 8.030265 9.004774 8.932004 7.781345 9.868657 8.411008 6.057449 5.360872 6.424165 6.779568 6.199276 5.076688 4.587886 3.926182 4.872448 7.741768 7.189291 4.381046 4.196020 5.170781 5.981968 3.229164 3.731825 2.028645 1.088535 1.796831 0.000000 4.848251 6.145275 6.547155 7.927415 8.785047 8.524385 7.248778 9.411989 8.458184 5.983805 4.383940 5.176140 5.429629 4.980387 4.135360 3.795866 3.554349 4.170629 6.292032 5.904994 4.062331 4.227837 5.057962 5.986485 2.656896 2.692587 2.087466 1.092288 1.788242 1.796470 0.000000 1.534925 2.373211 3.743051 4.712530 4.668135 3.702578 2.340899 4.246434 5.744824 4.291727 2.578308 2.926033 4.311420 5.206336 4.998475 3.869424 4.249434 5.959925 4.906593 2.540423 2.582739 3.474652 2.845493 3.500767 3.364292 3.352335 4.596591 5.669909 5.874718 6.554407 5.665017 0.000000 2.418801 2.331713 3.655152 4.232948 3.797290 2.593353 1.464670 2.929508 5.314480 4.492503 3.549728 3.772961 5.133156 6.107008 5.952518 4.829919 5.170440 6.916209 5.619116 3.206394 3.501098 4.197341 3.423884 3.784300 4.590560 4.703058 5.749398 6.934697 7.144520 7.758103 7.001758 1.409771 0.000000 3.742787 3.690814 4.959465 5.343360 4.626606 3.257014 2.585164 3.112296 6.417173 5.851297 4.782014 4.756110 6.054873 7.174668 7.175403 6.121572 6.517339 8.178595 6.351672 3.958595 4.721506 5.496129 4.399488 4.477258 5.673188 5.583270 6.906705 8.009688 8.091147 8.894731 8.060606 2.439852 1.390514 0.000000 4.276977 4.661644 6.018180 6.581665 5.975249 4.626974 3.792391 4.500292 7.663431 6.796240 5.168423 4.986036 6.217965 7.405343 7.514541 6.535839 6.999590 8.540960 6.408057 4.101183 5.129595 6.068231 4.796820 4.838663 5.743770 5.363084 7.057340 7.971316 7.912970 8.946596 7.950670 2.757384 2.376290 1.394439 0.000000 3.878958 4.709749 6.098560 6.922815 6.581621 5.344645 4.230529 5.460643 7.990999 6.693754 4.585160 4.402675 5.577894 6.703881 6.810315 5.891314 6.381150 7.814016 5.806930 3.622807 4.587092 5.626268 4.435610 4.649606 4.854720 4.261459 6.188224 6.931037 6.819107 7.957508 6.833306 2.402795 2.784682 2.449884 1.396777 0.000000 2.644405 3.747747 5.095464 6.103426 6.023906 4.967857 3.661082 5.357820 7.130670 5.546400 3.297923 3.337352 4.577340 5.559227 5.518108 4.546778 5.007242 6.489978 5.011816 2.807451 3.334309 4.375623 3.485529 3.999651 3.552104 3.050873 4.878443 5.671852 5.683264 6.676468 5.564116 1.392089 2.432027 2.836054 2.410822 1.395634 0.000000 2.923742 4.293729 5.541795 6.692881 6.796264 5.854495 4.494102 6.339556 7.665216 5.801940 3.246973 3.317995 4.383981 5.226473 5.164510 4.301560 4.760748 6.075928 4.855750 3.027177 3.328042 4.375412 3.689563 4.319656 3.062066 2.279281 4.347370 4.918222 4.885104 5.967835 4.713065 2.154221 3.415635 3.917456 3.394953 2.154278 1.081407 0.000000 4.792234 5.743212 7.126431 7.991276 7.663451 6.418305 5.312265 6.491601 9.055119 7.666808 5.356875 5.073793 6.113083 7.239268 7.427509 6.604275 7.118625 8.414237 6.239186 4.303618 5.372748 6.446556 5.208161 5.364161 5.387172 4.592316 6.700456 7.256775 7.026100 8.321157 7.101649 3.392719 3.866647 3.418152 2.149111 1.082351 2.161732 2.498193 0.000000 4.589091 4.227776 5.343855 5.453395 4.493398 3.103766 2.913540 2.605961 6.484806 6.330847 5.641491 5.598140 6.855838 7.982968 7.997641 6.951534 7.320739 8.990743 7.103744 4.789106 5.564103 6.235866 5.146563 5.094701 6.635736 6.621185 7.826838 8.987966 9.083548 9.837139 9.074972 3.433195 2.171521 1.082640 2.156588 3.424980 3.918480 4.999872 4.300364 0.000000 5.885814 6.524942 6.612481 7.627652 8.429994 8.387300 7.464942 9.214795 7.980101 6.136501 4.351616 3.823476 2.536411 1.509699 2.535071 3.822448 4.666308 2.740801 2.740895 4.677583 6.657066 6.695528 8.073465 9.204864 6.394203 6.456423 6.529194 6.712785 7.564982 7.091884 5.873204 6.675049 7.546522 8.556553 8.739294 8.018060 6.941166 6.549590 8.466666 9.337061 0.000000 6.377503 7.110550 7.357386 8.370962 9.053520 8.877686 7.920903 9.627127 8.801557 6.985025 4.863966 4.076686 2.702280 2.164870 3.399869 4.571016 5.493251 3.727749 2.501048 4.755724 7.232201 7.408192 8.597482 9.698164 6.889134 6.767878 7.148186 7.242951 7.999433 7.714948 6.325979 6.951623 7.833623 8.712220 8.755901 7.992460 7.037629 6.613728 8.329386 9.504312 1.094850 0.000000 6.336849 6.738822 6.661926 7.522435 8.334635 8.420315 7.648992 9.239739 7.768628 6.190260 4.843019 4.312589 3.061232 2.159397 3.055720 4.307252 5.107804 3.166337 3.173505 5.124566 7.201697 7.141650 8.612337 9.739532 7.126408 7.298207 7.241408 7.544928 8.446309 7.860558 6.775334 7.174774 7.890166 8.909352 9.222215 8.636462 7.588754 7.317649 9.160222 9.598632 1.097940 1.766207 0.000000 6.380439 7.094663 7.103046 8.175063 9.089613 9.109935 8.149897 9.991349 8.462411 6.491030 4.864256 4.570062 3.399208 2.164803 2.702855 4.077792 4.744207 2.504651 3.724974 5.500462 6.922781 6.879549 8.370180 9.519558 6.490865 6.589045 6.420373 6.419613 7.308500 6.670358 5.547656 7.283340 8.252017 9.321106 9.477986 8.668799 7.518385 7.015054 9.083259 10.144314 1.094884 1.775265 1.766105 0.000000 5.740020 4.217960 3.744632 2.465258 1.468736 2.461670 3.721356 2.668606 2.660626 4.614739 6.515421 6.992650 7.930631 8.423732 8.014133 7.082396 7.056600 8.620985 8.482229 6.877955 6.463869 6.222461 6.434947 6.642303 7.978724 8.706218 8.536580 9.963054 10.487058 10.355826 10.215623 6.056101 5.048524 5.646018 7.036240 7.805980 7.378961 8.202554 8.878509 5.268403 9.614368 10.243187 9.405206 10.295273 0.000000 6.377523 4.926002 4.726144 3.570149 2.319337 2.717538 4.105726 2.404324 3.884951 5.681964 7.240280 7.586924 8.576525 9.218813 8.918950 7.968343 8.016801 9.604528 9.029199 7.305935 7.171541 7.072663 6.985149 7.050095 8.686016 9.307582 9.365532 10.789366 11.235783 11.256125 11.035780 6.414099 5.220688 5.515159 6.899326 7.852084 7.641740 8.561111 8.891632 4.918606 10.421411 10.963385 10.229514 11.167863 1.232779 0.000000 6.448847 4.914738 4.118138 2.723766 2.320827 3.567742 4.697254 3.893003 2.399447 4.774161 7.096401 7.650219 8.471016 8.792652 8.297754 7.451875 7.331535 8.774324 9.066730 7.674606 7.058115 6.640658 7.125876 7.385579 8.551200 9.383916 8.945804 10.363396 10.963561 10.640677 10.638441 6.980251 6.100113 6.808401 8.189415 8.881237 8.342831 9.093475 9.961030 6.483496 9.895770 10.609545 9.594426 10.512281 1.232642 2.174646 0.000000 5.744772 6.048080 7.372275 7.804622 7.034126 5.643255 5.041226 5.271159 8.877167 8.201883 6.603711 6.304502 7.453282 8.706416 8.912520 7.981207 8.466397 9.953631 7.503618 5.343157 6.555485 7.498329 6.095535 5.963335 7.119237 6.649518 8.439438 9.293071 9.146430 10.290384 9.266995 4.226572 3.721183 2.461723 1.469253 2.466385 3.747658 4.618582 2.661584 2.670439 9.975225 9.895660 10.447248 10.751175 7.921990 7.580844 9.125578 0.000000 6.456190 6.974991 8.337781 8.881003 8.188127 6.806651 6.094590 6.486769 9.960744 9.094718 7.203958 6.828843 7.888230 9.146484 9.418247 8.555939 9.071803 10.453761 7.864935 5.872581 7.169211 8.181263 6.727485 6.588946 7.500007 6.851713 8.827039 9.520295 9.271007 10.559867 9.441620 4.922821 4.696684 3.567475 2.321248 2.726377 4.121289 4.780438 2.402271 3.894631 10.352760 10.172931 10.910855 11.093119 9.125973 8.810076 10.320703 1.232537 0.000000 6.379262 6.401930 7.632281 7.848009 6.894302 5.508664 5.209770 4.917057 8.887670 8.557496 7.309197 7.026810 8.184067 9.448111 9.647049 8.690755 9.151035 10.689780 8.218917 6.052393 7.243467 8.099216 6.706616 6.484995 7.990859 7.645666 9.285139 10.241137 10.136784 11.201050 10.260795 4.934586 4.105989 2.718042 2.319710 3.570574 4.728908 5.684559 3.885729 2.406852 10.717624 10.673308 11.092378 11.542642 7.578290 7.060101 8.807448 1.232820 2.174646 0.000000 0.1322982 0.1083703 0.0820281 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= 826 830 830 830 830 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1539.83896858488 -1540.04746917025 -0.208500585369 -1540.62598236425 -0.578513194003 -1540.66761385511 -0.041631490865 -1540.69118035256 -0.023566497442 -1540.69437708893 -0.003196736378 -1540.69460471299 -0.000227624058 -1540.69464281521 -0.000038102218 -1540.69464541935 -0.000002604146 -1540.69464555652 -0.000000137167 -1540.69464559843 -0.000000041913 -1540.69464560647 -0.000000008032 -1540.69464560764 -0.000000001176 -1540.69464560779 -0.000000000152 -1540.69464560800 -0.000000000203 -1540.69464560779 0.000000000212 -1540.69464561 16 1.534328492033e+03 -1.015584153313e+04 3.798663769110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2516123 IEndB= 2516123 NGot= 5502926848 MDV= 5501416076 LenX= 5501416076 LenY= 5500673894 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. PT9085.400S 2024-05-23T09:36:35.000 -19.14747 -14.57335 -14.57285 -14.34346 -10.34360 -10.26650 -10.25764 -10.25649 -10.25550 -10.24518 -10.23742 -10.22556 -10.22308 -10.22183 -10.22109 -10.22008 -10.21831 -10.21829 -10.21518 -10.21325 -10.20954 -10.20681 -10.19699 -10.19246 -10.18997 -10.18616 -10.18524 -10.17206 -1.25177 -1.25132 -1.14393 -1.07800 -1.07759 -1.05723 -0.94759 -0.93468 -0.90400 -0.89004 -0.86817 -0.84149 -0.82119 -0.80696 -0.79474 -0.77083 -0.76771 -0.76181 -0.74002 -0.71475 -0.71046 -0.67494 -0.66415 -0.63021 -0.62292 -0.61880 -0.60965 -0.60308 -0.59133 -0.58505 -0.56452 -0.56156 -0.55715 -0.55664 -0.55150 -0.54538 -0.53768 -0.52599 -0.52356 -0.51466 -0.50648 -0.49518 -0.48753 -0.47999 -0.47679 -0.47102 -0.46740 -0.46491 -0.45980 -0.45021 -0.44950 -0.43570 -0.42808 -0.42478 -0.41277 -0.40906 -0.40305 -0.39897 -0.39587 -0.39417 -0.39006 -0.38887 -0.38003 -0.36916 -0.36796 -0.35996 -0.35709 -0.35055 -0.34059 -0.34034 -0.33984 -0.33971 -0.33841 -0.32709 -0.32060 -0.31992 -0.31613 -0.29796 -0.29306 -0.27106 -0.26382 -0.25536 -0.12196 -0.11768 -0.07713 -0.05448 -0.04110 -0.03177 -0.02501 -0.02194 -0.00697 -0.00251 0.00454 0.00654 0.00964 0.01145 0.01360 0.02088 0.02314 0.02682 0.02901 0.03807 0.03938 0.04250 0.04360 0.04597 0.04929 0.05255 0.05948 0.06225 0.06287 0.06806 0.07107 0.07320 0.07532 0.08161 0.08823 0.09003 0.09214 0.09417 0.09853 0.09903 0.10267 0.10501 0.10602 0.10734 0.11127 0.11646 0.11757 0.12005 0.12273 0.12408 0.12785 0.12877 0.13335 0.13508 0.13859 0.13962 0.14280 0.14470 0.14597 0.14936 0.15064 0.15314 0.15557 0.15749 0.15896 0.16154 0.16326 0.16724 0.16879 0.17080 0.17462 0.17740 0.17958 0.18251 0.18277 0.18471 0.18577 0.18772 0.19172 0.19200 0.19355 0.19604 0.19865 0.20127 0.20312 0.20499 0.20710 0.20868 0.21353 0.21588 0.21671 0.21855 0.22175 0.22500 0.22667 0.22781 0.23039 0.23381 0.23437 0.23526 0.23907 0.23957 0.24200 0.24578 0.24732 0.25136 0.25171 0.25394 0.25607 0.25793 0.26075 0.26168 0.26293 0.26676 0.26899 0.27175 0.27286 0.27532 0.27749 0.27917 0.28015 0.28505 0.28748 0.28848 0.29085 0.29216 0.29639 0.30061 0.30288 0.30536 0.30683 0.31224 0.31344 0.31566 0.31653 0.32089 0.32521 0.32802 0.33202 0.33454 0.33519 0.33579 0.33910 0.34102 0.34528 0.34646 0.34800 0.35180 0.35752 0.36157 0.36243 0.36827 0.37052 0.37607 0.37842 0.38044 0.38174 0.38457 0.38657 0.39192 0.39461 0.39602 0.40463 0.40777 0.40998 0.41698 0.42310 0.42808 0.43052 0.43512 0.43940 0.44670 0.44886 0.45416 0.46435 0.46696 0.46980 0.47561 0.47867 0.48594 0.49142 0.49957 0.50296 0.51094 0.51750 0.52230 0.52647 0.52720 0.54178 0.54529 0.54722 0.55380 0.55656 0.56228 0.56563 0.56962 0.57533 0.58326 0.59081 0.59218 0.59539 0.60302 0.60483 0.61702 0.61908 0.62037 0.62189 0.62659 0.63004 0.63298 0.63830 0.64196 0.64498 0.64960 0.65092 0.65413 0.66081 0.66312 0.66633 0.66776 0.67228 0.67769 0.68068 0.68252 0.69008 0.69500 0.69710 0.69989 0.70438 0.70539 0.70898 0.71292 0.71673 0.72226 0.72651 0.72995 0.73078 0.73640 0.73996 0.74376 0.75023 0.75199 0.75697 0.76299 0.76787 0.77348 0.77658 0.78774 0.79062 0.79448 0.80136 0.80525 0.81187 0.81324 0.81689 0.82512 0.82540 0.82773 0.84264 0.85371 0.86072 0.87051 0.87346 0.87614 0.88155 0.88474 0.89080 0.89953 0.90430 0.90644 0.91241 0.91441 0.92014 0.92618 0.93299 0.93857 0.93863 0.94673 0.95057 0.95674 0.96187 0.96559 0.97363 0.97862 0.98876 0.99136 0.99430 1.00446 1.01055 1.01581 1.02052 1.02385 1.02667 1.03024 1.04075 1.04785 1.04984 1.05548 1.05612 1.05984 1.06344 1.06740 1.06938 1.07314 1.07839 1.08237 1.08890 1.09730 1.10201 1.10675 1.11036 1.12607 1.13468 1.14396 1.14652 1.14862 1.15632 1.16547 1.16856 1.17813 1.18071 1.18511 1.19715 1.20410 1.21174 1.21533 1.22196 1.22974 1.24237 1.24247 1.24719 1.25839 1.26818 1.27187 1.28078 1.29356 1.29826 1.30476 1.30935 1.32582 1.33201 1.34358 1.35068 1.36079 1.36501 1.38165 1.38390 1.38794 1.39733 1.41130 1.41658 1.42827 1.43726 1.44311 1.44615 1.45851 1.46160 1.47989 1.48334 1.48977 1.49968 1.50234 1.50645 1.51279 1.51792 1.52537 1.53099 1.53481 1.54322 1.54861 1.55291 1.55514 1.55843 1.56128 1.56469 1.57092 1.57558 1.57944 1.59051 1.59783 1.60156 1.60520 1.61064 1.62101 1.62878 1.63502 1.63699 1.64982 1.66329 1.67757 1.67929 1.68463 1.68709 1.69241 1.70282 1.70435 1.71260 1.71378 1.71738 1.72781 1.73803 1.74396 1.75470 1.76688 1.76910 1.77253 1.78071 1.78723 1.79878 1.80590 1.80921 1.81724 1.82524 1.82992 1.83189 1.83905 1.85394 1.85624 1.86320 1.87043 1.87668 1.88374 1.89143 1.89843 1.90474 1.90691 1.91374 1.91823 1.92882 1.93142 1.93920 1.94872 1.95876 1.96212 1.96462 1.97199 1.97368 1.98652 1.99217 1.99678 2.00228 2.01105 2.02231 2.02657 2.03132 2.03247 2.05365 2.06074 2.06314 2.07588 2.08126 2.08626 2.08774 2.10237 2.11076 2.11303 2.11909 2.12082 2.13488 2.14584 2.16257 2.17263 2.19061 2.20366 2.20869 2.21872 2.23543 2.24562 2.25126 2.25513 2.26349 2.27445 2.29037 2.29815 2.31840 2.33468 2.33611 2.34526 2.36020 2.38311 2.38795 2.40691 2.41545 2.41646 2.42480 2.43081 2.44420 2.44751 2.46051 2.46401 2.47998 2.48524 2.49838 2.50621 2.52165 2.53184 2.54609 2.54941 2.55822 2.57373 2.58182 2.60822 2.61039 2.62007 2.62515 2.63527 2.64803 2.65735 2.66157 2.67316 2.68660 2.69457 2.70525 2.70959 2.72192 2.74389 2.74804 2.75544 2.75718 2.75920 2.76136 2.76398 2.76595 2.77014 2.77771 2.78170 2.79199 2.79595 2.80516 2.80883 2.81127 2.81406 2.81723 2.82055 2.82541 2.83883 2.84451 2.84763 2.85121 2.85178 2.85817 2.86247 2.86871 2.88239 2.88970 2.89040 2.89682 2.89811 2.90610 2.92216 2.92865 2.93685 2.94017 2.94569 2.94776 2.96270 2.96414 2.97940 2.99471 3.00300 3.01982 3.02631 3.03572 3.05530 3.07011 3.08099 3.09342 3.09575 3.10486 3.10594 3.12733 3.14121 3.15812 3.16039 3.17096 3.19706 3.19846 3.20726 3.21840 3.22398 3.23428 3.24524 3.26791 3.29703 3.31045 3.31278 3.32178 3.34130 3.34278 3.34341 3.36634 3.37760 3.39251 3.41540 3.44971 3.46099 3.47847 3.51230 3.52973 3.53580 3.54364 3.55829 3.56711 3.58055 3.60019 3.63463 3.65664 3.66958 3.67785 3.68785 3.70257 3.71559 3.76023 3.76885 3.77359 3.78600 3.79844 3.80666 3.80962 3.81859 3.81994 3.82598 3.83541 3.90231 3.94315 3.99953 4.01062 4.03105 4.03970 4.05714 4.09342 4.11143 4.15030 4.17096 4.17856 4.18508 4.22648 4.26047 4.29288 4.37406 4.45364 4.51823 4.53184 4.61708 4.66531 4.71146 4.73796 4.81431 4.84227 4.85034 4.97187 4.97687 4.99838 5.00100 5.06855 5.09695 5.10047 5.13040 5.15418 5.16665 5.26037 5.38576 5.61379 5.72024 5.73256 5.87866 6.23055 6.23521 23.53581 23.64549 23.68489 23.78566 23.82775 23.87122 23.90826 23.92626 23.93016 23.93493 23.95496 23.96007 23.96828 23.99709 24.03140 24.06073 24.06632 24.08196 24.08348 24.09806 24.15114 24.15545 24.17626 24.35709 35.38265 35.39215 35.87133 49.87986 49.88170 49.89635 49.97650 49.97859 50.01017 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 C C C C C C C H H H C C C C C C H H H H C H C N C O O C H H H C C C C C C H H H C H H H N O O N O O 1.844175 0.460873 -0.450907 -0.714903 -0.408656 -0.483522 0.546302 0.178480 0.180206 0.165604 0.361523 -0.539365 -0.772263 0.553484 -0.293358 -0.395723 0.155764 0.141765 0.141575 0.166665 0.197079 0.244801 -0.410680 -0.297626 -0.531185 -0.236850 0.022094 -0.221193 0.178374 0.178624 0.183081 0.720132 0.543662 -0.468688 -0.282712 -0.316791 -0.366848 0.182323 0.176183 0.176705 -0.428587 0.154152 0.179260 0.154714 -0.216484 -0.046770 -0.022140 -0.220714 -0.026535 -0.035103 0.00000 -7.8873 -8.1813 10.2218 15.2849 -209.4636 -208.0503 -234.7989 -19.2634 -3.4195 -1.9091 7.9740 9.3873 -17.3613 -19.2634 -3.4195 -1.9091 -649.1351 -310.8897 750.4850 -203.6837 -207.1467 161.0598 -267.1380 -91.2820 144.8756 -36.0496 -7113.9896 -5836.6317 -10126.9281 -2119.0386 426.5934 -1846.8748 236.6352 1489.0156 352.0695 -2716.6532 -2834.0320 -2235.8677 -45.6770 -23.2111 -517.2783 GINC-KIMIK2204 EGARCIAP 2024-05-23T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1540.6946456 RMSD=5.708e-09 Dipole=-3.103097,-3.2187562,4.0215538 Quadrupole=5.9284764,6.9792475,-12.9077239,-14.3218322,-2.542345,-1.4193977 PG=C01 [X(C24H17N3O6)] 0 -0.005963 0.147423 -0.285696 0 1.10319 1.06087 0.258552 0 1.279006 1.521006 1.558743 0 2.3618 2.354826 1.839586 0 3.240378 2.70047 0.80874 0 3.088897 2.243779 -0.501042 0 2.003209 1.414777 -0.762241 0 3.796307 2.533036 -1.268029 0 2.532262 2.733194 2.839099 0 0.599771 1.23282 2.354581 0 -0.031499 -1.177743 0.4904 0 0.71198 -2.279032 0.046262 0 0.745006 -3.462804 0.781686 0 0.044226 -3.592272 1.987525 0 -0.692323 -2.487597 2.431706 0 -0.725256 -1.298406 1.703795 0 -1.314968 -0.476842 2.095439 0 -1.251833 -2.553372 3.361464 0 1.324634 -4.302486 0.406102 0 1.268363 -2.22091 -0.882922 0 -1.380558 0.921313 -0.140355 0 -1.43073 1.356956 0.860759 0 -1.467843 2.033928 -1.090587 0 -1.533179 2.914162 -1.843412 0 -2.620123 0.017276 -0.307244 0 -2.808214 -0.741926 -1.230969 0 -3.453359 0.20008 0.717813 0 -4.652875 -0.613313 0.706894 0 -5.231861 -0.41386 -0.197121 0 -5.206205 -0.319426 1.597043 0 -4.380051 -1.670167 0.748354 0 0.416884 0.008178 -1.754643 0 1.578548 0.766623 -2.005148 0 2.151823 0.809909 -3.271249 0 1.531781 0.067796 -4.275876 0 0.386809 -0.699836 -4.05056 0 -0.17632 -0.731411 -2.77397 0 -1.066214 -1.315804 -2.584196 0 -0.050122 -1.261968 -4.86578 0 3.042239 1.387813 -3.484079 0 0.102009 -4.867712 2.793195 0 0.254934 -5.740699 2.150386 0 0.933794 -4.839606 3.509307 0 -0.817371 -5.020045 3.367918 0 4.375367 3.580118 1.117294 0 5.145086 3.876052 0.200943 0 4.50334 3.980293 2.276125 0 2.112239 0.091249 -5.625403 0 1.55664 -0.563683 -6.50944 0 3.127854 0.765911 -5.80762