Gaussian 16 24-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 49 49 (6D, 7F) 6-31G(d) 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 0 505.2897829999998 AuxInfo=1/0/N:1,2,3,4;13,14,15,16;7,8,9,10;23,26,29,32,25,28,24,31,21,20;36;40,27,30,33,22;37;43/E:;;(3,4);(2,3,4)(5,6);;(2,3,4);;/CRV:2*2.3,4.1;2.3,3-1,4.1;2-1,3.1,4.1,5-1,6.1,9.4,10.4;;2.1,3-1,4.1,5.4;;/rA:49nCC3OO1HHCC3OO1HHCC3OO1HHHP4P4P4COOOO1O1O1OOO1O1HHMg5OHHOHHO3HHHHHH/rB:s1;s2;s2;s1;s1;;s7;s8;s8;s7;s7;;s13;s14;s14;s13;s13;s3;;;;;s20s23;s20;s21;s22;s20;s21;s22;s20s21;s21;s22;s23;s23;s9s25s26s30;;s37;s37;s22;s15;s40;s36;s43;s43;s23;s7;s13;s1;/rC:-3.5195,4.6718,1.9226;-2.2618,4.3686,2.7071;-2.4156,3.2844,3.4842;-1.2779,5.0876,2.7367;-3.8011,5.715,2.1136;-4.337,4.0217,2.2445;.6119,-2.6213,3.4416;1.1916,-1.743,2.3629;.4141,-1.3099,1.4733;2.4482,-1.5408,2.3964;.9613,-2.2783,4.4237;1.0335,-3.6276,3.3126;2.1619,1.3815,4.376;.7887,1.8203,3.9289;.6933,1.8442,2.6099;-.1216,2.139,4.6914;2.8711,2.1983,4.1911;2.4846,.5297,3.7701;-1.5505,3.0221,3.888;.5869,-.4454,-3.5869;-.4648,-3.0407,-2.308;-1.6855,1.3446,.3303;2.5328,-2.0918,-4.1316;1.5977,-1.1655,-4.6808;1.4678,-.1522,-2.3625;.3897,-2.604,-1.0578;-1.2491,2.7894,.5897;-.0726,.6868,-4.3182;.2512,-4.0897,-3.1467;-.6229,.5169,-.4542;-.5003,-1.5926,-3.26;-1.927,-3.2747,-1.989;-3.1212,1.1252,-.1147;2.0718,-2.7498,-3.3934;3.391,-1.5684,-3.6912;.9654,-.7199,-.4858;2.8532,-2.2506,-.3282;2.8347,-2.3011,.6472;2.0407,-2.7318,-.6491;-1.5277,.6617,1.9127;-.2708,1.7534,2.2845;-1.0277,-.1726,1.7919;2.3884,.5379,.588;1.7926,1.1382,1.0781;2.6037,-.1559,1.2643;2.8652,-2.7049,-4.9432;-.4533,-2.7185,3.4713;2.2122,1.1101,5.4103;-3.4052,4.5535,.8653;/R:/0/N:7,23,8,36,10,43,40,27,33,29,32,28,24,9,30,26,25,31,22,21,20;1,2,3,4;13,14,15,16;37/E:(8,9)(10,11);;;/CRV:3.3,4.5,5.1,6.3,8.1,9.1,10.1,11.1,12.1,19.4,20.4,21.4;2*2.3,4.1; g16 /opt/share/sw/Gaussian16/g16/l1.exe "/tmp/Gau-3927865.inp" -scrdir="/tmp/" oldchk=../cluster_model_staffetta_prot_TS_prod_prod2_attempt3.chk chk=cluster_model_staffetta_prot_TS_prod_prod2_attempt3_IRC_1.chk nproc=16 mem=24GB #p b3lyp/6-31g(d) nosymm int=superfinegrid geom=checkpoint guess=read 1/10=5,18=10,26=6,29=2,38=1,40=2,42=15,44=3,172=1/1,23 2/12=2,15=1,29=1,40=1/2 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2103,71=2,72=1,74=-5,75=-7,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1,90=-1/1,2,3,16 1/18=10,26=6,42=15,44=3/23(2) 2/15=1,29=1/2 99/5=20/99 2/15=1,29=1/2 3/5=1,6=6,7=1,11=2,14=-2,25=1,30=1,70=2105,71=2,72=1,74=-5,75=-7,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1,90=-1/1,2,3,16 1/18=10,26=6,42=15,44=3/23(-8) 2/15=1,29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 Reac Redundant internal coordinates found in file. (old form). 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 12 12 16 16 1 1 12 12 16 16 1 1 12 12 16 16 1 1 1 31 31 31 12 16 16 16 16 16 16 16 16 16 16 1 1 24 16 1 1 16 1 1 16 1 1 1 1 1 1 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 30.9737634 30.9737634 30.9737634 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 23.9850450 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 12.9400000 12.9400000 12.9400000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 10.8000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian16/g16/l101.exe) 0.10000e-02 0.10000e-05 F 49 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= 7 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= 504 RedAO= T EigKep= 3.78D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 0.000000 1.513032 0.000000 2.362646 1.342777 0.000000 2.420847 1.218981 2.259394 0.000000 1.097280 2.129451 3.115421 2.673673 0.000000 1.092922 2.154266 2.402560 3.276661 1.780812 0.000000 8.518518 7.593155 6.636626 7.968404 9.525322 8.369875 0.000000 7.971046 7.028177 6.288368 7.272870 8.978323 7.988209 1.507037 0.000000 7.173216 6.397420 5.758280 6.736927 8.217426 7.182858 2.373421 1.258370 0.000000 8.627501 7.563103 6.936985 7.611469 9.580164 8.775160 2.373161 1.273186 2.245697 0.000000 8.639275 7.583938 6.574936 7.881415 9.586951 8.515377 1.097373 2.141607 3.153092 2.620011 0.000000 9.567753 8.669727 7.726653 9.034851 10.587477 9.407220 1.098622 2.116299 3.023015 2.682411 1.749308 0.000000 7.008790 5.592531 5.036826 5.315477 7.710667 7.331405 4.392983 3.841401 4.327106 3.541218 3.852035 5.243548 0.000000 5.542318 4.158382 3.550946 4.045670 6.287324 5.827258 4.471813 3.913042 3.996070 4.049590 4.132023 5.488118 1.509265 0.000000 5.120101 3.887723 3.536090 3.797524 5.952225 5.493566 4.543053 3.630039 3.364223 3.818799 4.511870 5.527208 2.343038 1.322696 0.000000 5.062360 3.672754 2.834079 3.721886 5.742110 5.225147 4.975969 4.713352 4.747346 5.040900 4.555955 6.040543 2.426368 1.229443 2.254659 0.000000 7.218378 5.767097 5.443285 5.260976 7.823181 7.685830 5.375444 4.658046 5.072621 4.169026 4.872612 6.171704 1.097482 2.132624 2.714555 3.034821 0.000000 7.524605 6.196385 5.628699 5.999904 8.315133 7.813853 3.680187 2.969338 3.598086 2.484942 3.260759 4.426909 1.094020 2.137035 2.506548 3.198534 1.763852 0.000000 3.234383 1.927004 0.990110 2.380317 3.932574 3.386016 6.059991 5.705339 5.334420 6.247696 5.889882 7.157276 4.087926 2.630184 2.838206 1.862045 4.507907 4.744243 0.000000 8.567521 8.420405 8.539683 8.606888 9.471044 8.843358 7.357576 6.119530 5.136374 6.361142 8.226062 7.611066 8.320154 7.852472 6.607074 8.701157 8.526703 7.660076 8.512637 0.000000 9.311935 9.125668 8.795557 9.600994 10.360703 9.251905 5.864471 5.122928 4.250428 5.732932 6.923107 5.846372 8.433883 8.006241 7.027733 8.714225 8.989691 7.641276 8.736498 3.078512 0.000000 4.119328 3.889128 3.773935 4.468371 5.172606 4.226282 5.539560 4.684269 3.572252 5.448103 6.073458 6.403925 5.583100 4.392969 3.332382 4.700612 6.033073 5.466802 3.935611 4.869528 5.261390 0.000000 10.910097 10.558991 10.554178 10.641339 11.835013 11.190384 7.830922 6.640692 6.042808 6.551803 8.700401 7.747442 9.196747 9.127895 8.020199 10.138539 9.369502 8.325321 10.350783 2.606534 3.634813 7.036486 0.000000 10.191446 10.005168 10.127986 10.118788 11.074907 10.492326 8.310498 7.078987 6.268581 7.138055 9.194287 8.383015 9.425038 9.148637 7.939210 10.085327 9.573356 8.664768 10.043483 1.654421 3.660694 6.495538 1.426201 0.000000 8.155140 7.749061 7.815034 7.809980 9.067592 8.505413 6.365207 4.993560 4.142900 5.053364 7.129405 6.668821 6.945561 6.628257 5.413875 7.585017 7.102431 6.253575 7.632453 1.536579 3.475800 4.408519 2.833013 2.533458 0.000000 8.780789 8.355945 7.948118 8.737260 9.840060 8.783381 4.504827 3.617339 2.842834 4.159242 5.520739 4.534555 6.967821 6.678413 5.773276 7.470606 7.534674 6.125087 7.738092 3.330907 1.576021 4.671762 3.782063 4.081083 2.979251 0.000000 3.236500 2.828909 3.159730 3.145160 4.170657 3.713807 6.393118 5.444559 4.511158 5.973625 6.728045 7.334975 5.287011 4.030154 2.957590 4.303261 5.504183 5.400130 3.320159 5.592709 6.557580 1.531343 7.772993 7.178031 4.974926 5.872714 0.000000 8.167599 8.228206 8.550743 8.401870 8.975177 8.507460 8.463233 7.220723 6.145333 7.510181 9.288766 8.835540 9.003575 8.369120 7.065758 9.126016 9.130144 8.484364 8.659069 1.500542 4.253164 4.964201 3.813571 2.520386 2.627083 4.655525 5.467443 0.000000 10.801836 10.588877 10.269253 11.007946 11.841619 10.766244 6.759541 6.061929 5.394298 6.484629 7.816361 6.522906 9.496087 9.234824 8.279206 10.018518 10.012386 8.612132 10.164176 3.686107 1.521967 6.735912 3.188717 3.566175 4.195113 2.567121 7.970783 4.928715 0.000000 5.594871 5.245469 5.136500 5.612629 6.611712 5.775945 5.152682 4.041694 2.850895 4.668144 5.840927 5.840326 5.642055 4.785731 3.589234 5.418415 6.050993 5.244141 5.098112 3.493307 4.014772 1.558770 5.503379 5.062220 2.908638 3.336173 2.577968 3.906715 5.406907 0.000000 8.672833 8.616553 8.540364 9.010548 9.652594 8.748782 6.870663 5.873817 4.829085 6.378979 7.851423 7.049312 8.616295 8.061663 6.905944 8.791619 9.014291 7.926894 8.572756 1.613947 1.733399 4.787763 3.195095 2.569566 2.598758 2.581653 5.880726 2.549213 2.610163 3.512518 0.000000 8.999033 8.976871 8.556590 9.627070 10.057696 8.773135 6.030215 5.568704 4.618275 6.432783 7.103285 6.082450 8.883220 8.267763 7.363330 8.786019 9.548311 8.191590 8.621470 4.108259 1.514836 5.174505 5.087309 4.911054 4.627530 2.585385 6.624345 4.955579 2.597914 4.293324 2.545684 0.000000 4.109395 4.384091 4.255769 5.218079 5.147160 3.928553 6.373353 5.741550 4.577082 6.665710 6.989108 7.183149 6.938502 5.667610 4.742460 5.755330 7.456570 6.846269 4.699639 5.317260 5.405801 1.519044 7.645497 6.954563 5.267240 5.208041 2.602023 5.211204 6.911002 2.593683 4.914200 4.929332 0.000000 10.705263 10.327985 10.190663 10.498714 11.682086 10.895529 6.990332 5.909594 5.339136 5.926712 7.909617 6.842455 8.799961 8.726336 7.684066 9.699210 9.091132 7.889307 9.972674 2.748191 2.774328 6.689384 1.091104 2.095730 2.859200 2.882000 7.587884 4.154947 2.273958 5.154774 2.823526 4.270654 7.261789 0.000000 10.872435 10.399021 10.428438 10.364274 11.767342 11.234065 7.727083 6.443534 5.966627 6.160245 8.500453 7.671404 8.677077 8.736196 7.656824 9.815796 8.751548 7.803454 10.145654 3.022427 4.352899 7.101346 1.097392 2.087488 2.733081 4.124924 7.671161 4.180352 4.063474 5.562173 3.915146 5.838674 7.902933 1.795717 0.000000 7.415211 6.819236 6.574683 7.010262 8.419302 7.619280 4.377713 3.035234 2.118965 3.343601 5.150851 4.784024 5.429943 5.096444 4.028900 6.013131 5.832824 4.688485 6.281889 3.136126 3.278998 3.457709 4.198908 4.265764 2.024015 2.051453 4.286704 4.212333 4.352708 2.013304 3.256693 4.141554 4.499220 3.714675 4.108273 0.000000 9.674576 8.898861 8.539963 8.961505 10.662708 9.882336 4.401363 3.203192 3.174875 2.844555 5.114695 4.296812 5.983254 6.241596 5.483161 7.301617 6.341746 4.966048 8.060395 4.360509 3.943708 5.827478 3.820196 4.658245 3.234343 2.593466 6.562997 5.754035 4.254065 4.445037 4.502713 5.163115 6.865576 3.202426 3.473361 2.435512 0.000000 9.519706 8.643070 8.173910 8.710498 10.509187 9.693511 3.585015 2.440309 2.743138 1.946157 4.215713 3.479715 5.283795 5.651756 5.061797 6.694002 5.727667 4.229490 7.620345 5.140381 4.490721 5.815896 4.792869 5.586352 3.942616 2.996117 6.526417 6.483445 4.926197 4.594505 5.185582 5.529157 6.913327 4.136395 4.434788 2.697817 0.976827 0.000000 9.609518 8.954933 8.552044 9.144369 10.635209 9.729263 4.334454 3.281908 3.028622 3.295471 5.206141 4.184753 6.495052 6.576308 5.777245 7.544580 6.958750 5.510330 8.160222 3.996419 3.020669 5.609033 3.574834 4.347871 3.149274 1.705587 6.545286 5.441945 3.359194 4.205566 3.817176 4.222879 6.465904 2.744519 3.525715 2.287046 0.997375 1.580003 0.000000 4.477549 3.861476 3.183774 4.508889 5.544783 4.392302 4.206325 3.657810 2.801880 4.570824 4.598195 5.188184 4.494301 3.282301 2.611011 3.446809 5.186771 4.423323 3.077950 5.995231 5.714188 1.730734 7.784838 7.522109 5.283277 4.813025 2.520958 6.398679 7.165048 2.538128 5.735393 5.556756 2.620040 7.262908 7.782725 3.725234 5.718017 5.423178 5.550888 0.000000 4.382042 3.313884 2.895419 3.512213 5.309110 4.656308 4.610411 3.790672 3.241999 4.272792 4.727435 5.631423 3.229600 1.957336 1.021570 2.442111 3.702036 3.361031 2.412108 6.327988 6.641687 2.446915 7.988257 7.779939 5.314945 5.531200 2.214211 6.691276 7.994517 3.025447 6.479978 6.803465 3.778323 7.616122 7.755770 3.914079 5.711184 5.363232 5.836620 1.705847 0.000000 5.449305 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5.258029 5.246157 2.621120 5.189942 6.952284 2.590545 4.934694 4.988795 0.000000 10.705170 10.330789 10.199660 10.494930 11.680007 10.897857 6.990290 5.908603 5.330500 5.930056 7.909754 6.843741 8.799896 8.715038 7.709953 9.681379 9.086030 7.889020 9.963568 2.747981 2.774144 6.688296 1.091096 2.095776 2.858920 2.881140 7.587374 4.154909 2.274259 5.154961 2.823588 4.270526 7.278919 0.000000 10.872331 10.402545 10.438402 10.361036 11.764833 11.236286 7.727047 6.442370 5.958755 6.163027 8.500625 7.672749 8.677017 8.717866 7.654307 9.794097 8.745980 7.804605 10.139250 3.022174 4.352785 7.106342 1.097384 2.087520 2.732598 4.124262 7.669458 4.180159 4.063733 5.560179 3.915102 5.838527 7.901685 1.795697 0.000000 7.415211 6.821542 6.584078 7.005907 8.417910 7.622207 4.377713 3.035884 2.114868 3.347534 5.150830 4.785245 5.429943 5.083674 4.067014 5.993452 5.830679 4.687655 6.273064 3.136306 3.279293 3.436410 4.198908 4.266036 2.024471 2.051858 4.231464 4.212429 4.353325 2.011988 3.256888 4.141657 4.508134 3.714593 4.108195 0.000000 9.676716 8.902877 8.551372 8.958985 10.663672 9.887577 4.401590 3.201958 3.166248 2.847759 5.115168 4.297839 5.984380 6.242311 5.524647 7.294275 6.335637 4.966624 8.054411 4.362197 3.944618 5.800114 3.820639 4.659497 3.236458 2.594510 6.483245 5.755871 4.254882 4.445952 4.504323 5.164088 6.884645 3.202633 3.473794 2.437699 0.000000 9.519654 8.644351 8.183003 8.705388 10.508289 9.696891 3.584907 2.437665 2.733290 1.948234 4.215803 3.480995 5.283369 5.657376 5.113200 6.689919 5.719238 4.228084 7.612386 5.140825 4.491437 5.776662 4.793274 5.586976 3.943113 2.996954 6.419720 6.483813 4.927538 4.593454 5.186303 5.529860 6.933475 4.136833 4.435080 2.698032 0.976870 0.000000 9.609874 8.956934 8.561076 9.139944 10.634451 9.732680 4.333780 3.279898 3.017941 3.298276 5.205665 4.185276 6.494750 6.576825 5.830049 7.535645 6.952368 5.508707 8.150774 3.997492 3.021445 5.580904 3.575697 4.349072 3.150410 1.706092 6.479027 5.443035 3.360515 4.206314 3.818376 4.223498 6.492843 2.745304 3.526479 2.287593 0.997269 1.579877 0.000000 4.543007 3.960278 3.273020 4.625581 5.615634 4.431150 4.171795 3.656791 2.793145 4.599309 4.586058 5.144960 4.597837 3.394019 2.836746 3.531333 5.310771 4.507051 3.166311 5.987553 5.642294 1.686033 7.775004 7.513800 5.300739 4.759817 2.506681 6.400195 7.097496 2.548989 5.688663 5.455405 2.591562 7.238445 7.791431 3.730758 5.722392 5.428370 5.529559 0.000000 4.177105 3.079002 2.894088 3.129149 5.055095 4.580593 5.110630 4.214922 3.659677 4.591130 5.211790 6.115714 3.351282 2.065063 1.043139 2.573860 3.669214 3.548978 2.427810 6.315231 6.882645 2.482787 8.029491 7.767247 5.294535 5.803038 1.752187 6.586765 8.225464 3.107647 6.590030 7.095596 3.851907 7.730399 7.759647 4.072080 5.909109 5.611886 6.077557 2.274585 0.000000 5.499033 4.850351 4.150024 5.405191 6.567288 5.407794 3.342477 2.756866 1.843752 3.775441 3.891527 4.260664 4.422681 3.488047 2.933118 3.849845 5.197172 4.110894 3.896443 5.614668 4.995399 2.172301 7.154433 7.042809 4.844935 3.966864 3.140018 6.245656 6.391172 2.398041 5.251172 4.927213 3.158314 6.541953 7.166580 3.065245 4.866123 4.534132 4.651188 0.977303 2.663512 0.000000 7.337792 6.393940 6.260759 6.226160 8.215603 7.760842 4.611887 3.126927 2.844252 2.755312 4.967042 5.157660 3.888770 3.902710 2.939298 5.051633 3.994592 3.185580 5.707812 4.652314 5.415327 4.139182 5.402441 5.592726 3.166921 4.070195 4.171923 5.492016 6.317821 3.184459 5.262269 6.308553 5.574505 5.170537 4.871028 2.181482 2.969562 2.870115 3.510045 4.214125 3.387997 3.711208 0.000000 6.443298 5.442573 5.317035 5.271455 7.307462 6.884203 4.590575 3.207850 2.839419 3.050987 4.847728 5.314001 3.320792 3.069746 1.995523 4.183664 3.453768 2.838424 4.756259 5.078204 5.837011 3.543884 6.176466 6.210402 3.694291 4.533986 3.372732 5.735302 6.899167 2.930463 5.621507 6.540385 5.044798 5.933620 5.713018 2.568979 3.817869 3.614072 4.243827 3.558784 2.433689 3.226018 0.978005 0.000000 7.832804 6.808712 6.495485 6.691231 8.736613 8.170916 3.845935 2.391595 2.483448 1.795159 4.146806 4.325708 3.504511 3.781923 3.104758 4.938620 3.765225 2.606120 5.854860 5.260671 5.520752 4.607102 5.728465 6.110858 3.799479 4.033861 4.771420 6.248212 6.358332 3.717261 5.670812 6.389913 6.028774 5.352891 5.207500 2.462631 2.637915 2.237116 3.252397 4.329538 3.732315 3.683475 0.992478 1.537550 0.000000 11.929716 11.615788 11.618808 11.695891 12.847948 12.199727 8.682645 7.555692 7.000638 7.446160 9.568091 8.508054 10.199997 10.157904 9.090483 11.168978 10.361850 9.302574 11.406343 3.483355 4.259556 8.065786 1.070042 2.011058 3.889199 4.607287 8.835381 4.530298 3.460903 6.533944 3.923811 5.658209 8.600602 1.741674 1.770793 5.236175 4.637397 5.605418 4.373337 8.795735 9.098749 8.159891 6.426916 7.225136 6.710474 0.000000 8.149675 7.352270 6.320017 7.877890 9.175741 7.879059 1.069960 2.211829 2.595792 3.312029 1.760812 1.749611 4.946456 4.762848 4.908779 5.036378 5.976459 4.384028 5.846179 7.487970 5.788590 5.214281 8.192320 8.548680 6.656986 4.609137 6.130440 8.510066 6.795883 5.092322 6.825302 5.683352 5.946640 7.314424 8.209838 4.654643 5.058863 4.354410 4.815880 3.809387 5.170370 3.060656 5.195074 5.061610 4.560442 9.045227 0.000000 7.596260 6.158523 5.470558 5.923708 8.261322 7.839092 4.512258 4.298185 4.964174 4.018289 3.744151 5.313673 1.070552 2.210456 3.302536 2.673999 1.760655 1.760004 4.488502 9.274376 9.163703 6.352142 10.069893 10.363055 7.910114 7.678811 5.973136 10.002239 10.203983 6.537944 9.478419 9.545371 7.674282 9.613682 9.560322 6.298216 6.681847 5.891183 7.176374 5.230068 4.222316 5.051255 4.860288 4.345752 4.357543 11.053286 5.051988 0.000000 1.070029 2.178778 3.075186 2.883729 1.747921 1.746748 8.617018 7.941583 7.033401 8.589879 8.854048 9.624533 7.306115 5.833614 5.191073 5.550292 7.494569 7.701323 3.861537 7.794339 8.740372 3.713516 10.217131 9.407474 7.504275 8.326989 2.901097 7.275209 10.206710 5.076305 7.951801 8.462424 3.506869 10.073285 10.218914 6.981202 9.323638 9.272056 9.221499 4.506352 4.192424 5.418725 7.059424 6.231822 7.652165 11.213407 8.269732 8.004429 0.000000 0.1850921 0.0808865 0.0690849 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 495 495 495 495 495 MxSgAt= 49 MxSgA2= 49. 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 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= 504 RedAO= T EigKep= 3.80D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 495 495 495 495 495 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -2932.51693410274 -2932.51727965236 -0.000345549620 -2932.51726826895 0.000011383412 -2932.51729625536 -0.000027986419 -2932.51729645091 -0.000000195546 -2932.51729661613 -0.000000165222 -2932.51729661746 -0.000000001330 -2932.51729661878 -0.000000001319 -2932.51729661891 -0.000000000126 -2932.51729662 9 2.913006628182e+03 -1.605084180507e+04 5.711180922445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 310.569 -3.227 274.181 7.695 -2.406 281.856 4.60841232e+00 1.50471130e+00 8.83886835e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 6 8 8 1 1 6 6 8 8 1 1 6 6 8 8 1 1 1 15 15 15 6 8 8 8 8 8 8 8 8 8 8 1 1 12 8 1 1 8 1 1 8 1 1 1 1 1 1 -0.000000000 -0.000000000 -0.000000000 0.000006561 -0.000003907 -0.000002662 0.000066988 -0.000016748 -0.000043033 0.000001971 0.000024694 -0.000023568 0.000000013 -0.000000470 0.000000397 0.000000535 -0.000000334 0.000000335 -0.000000000 -0.000000000 -0.000000000 0.000001436 0.000003270 0.000008301 -0.000055284 0.000049935 0.000023980 -0.000025437 -0.000024483 -0.000029784 0.000000182 0.000000194 -0.000000495 0.000000006 0.000000253 -0.000000502 -0.000000000 -0.000000000 -0.000000000 0.000008125 -0.000100620 -0.000051544 -0.000716559 -0.000673909 0.000179183 0.000021383 -0.000080608 0.000223439 -0.000002420 0.000001177 0.000000127 0.000001017 0.000001872 0.000000665 0.000019542 -0.000011413 -0.000006078 -0.000001428 -0.000000089 -0.000003409 -0.000002366 0.000001271 0.000001418 -0.000070716 0.000467271 -0.000660688 -0.000000000 -0.000000000 -0.000000000 -0.000000867 0.000002027 0.000003076 -0.000010495 0.000003056 0.000007025 -0.000005998 0.000006807 0.000006166 -0.000387828 0.000286274 -0.000674758 -0.000003099 -0.000000074 0.000002307 0.000001127 0.000002311 0.000005034 -0.000050072 -0.000002008 0.000048761 -0.000001395 0.000000763 0.000002696 -0.000000925 0.000001692 0.000002779 -0.000030172 -0.000343138 0.000201229 -0.000000048 0.000000070 -0.000000025 -0.000000054 0.000000029 -0.000000073 -0.000000000 -0.000000000 -0.000000000 -0.000007486 0.000010976 -0.000003836 0.000000266 0.000000273 -0.000001262 0.000000459 0.000000863 0.000000539 0.000604932 0.000421668 0.000216681 0.000116059 -0.000174654 0.000030942 -0.000029699 0.000010301 0.000001351 -0.000043013 0.000032827 0.000021505 -0.000007812 0.000004521 0.000021559 0.000000374 0.000004500 -0.000001618 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 0.000716559 0.000148437 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) Closed 1 1 1 -2932.51707678461 -2932.51738020336 -0.000303418749 -2932.51736897167 0.000011231692 -2932.51739607243 -0.000027100758 -2932.51739625395 -0.000000181529 -2932.51739642155 -0.000000167597 -2932.51739642279 -0.000000001239 -2932.51739642388 -0.000000001090 -2932.51739642394 -0.000000000056 -2932.51739642 9 2.913007893848e+03 -1.605100350698e+04 5.711248558142e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51727524035 -2932.51752745151 -0.000252211156 -2932.51751746429 0.000009987212 -2932.51754076378 -0.000023299491 -2932.51754091539 -0.000000151605 -2932.51754106352 -0.000000148130 -2932.51754106446 -0.000000000937 -2932.51754106537 -0.000000000910 -2932.51754106533 0.000000000037 -2932.51754107 9 2.913008633693e+03 -1.605119144977e+04 5.711329470250e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51746858561 -2932.51770034527 -0.000231759658 -2932.51769001587 0.000010329399 -2932.51771403027 -0.000024014401 -2932.51771419613 -0.000000165863 -2932.51771434537 -0.000000149234 -2932.51771434614 -0.000000000775 -2932.51771434698 -0.000000000834 -2932.51771434699 -0.000000000017 -2932.51771435 9 2.913008951435e+03 -1.605137529954e+04 5.711408026112e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51767908536 -2932.51789176531 -0.000212679945 -2932.51788136252 0.000010402784 -2932.51790533021 -0.000023967687 -2932.51790550502 -0.000000174810 -2932.51790564829 -0.000000143265 -2932.51790564894 -0.000000000649 -2932.51790564979 -0.000000000850 -2932.51790564987 -0.000000000080 -2932.51790565 9 2.913008977642e+03 -1.605156450105e+04 5.711489109668e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51788752078 -2932.51809240262 -0.000204881832 -2932.51808158326 0.000010819362 -2932.51810693597 -0.000025352718 -2932.51810713707 -0.000000201093 -2932.51810728134 -0.000000144270 -2932.51810728209 -0.000000000749 -2932.51810728271 -0.000000000629 -2932.51810728287 -0.000000000153 -2932.51810728 9 2.913008856830e+03 -1.605175325870e+04 5.711569503245e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51810026575 -2932.51829893944 -0.000198673690 -2932.51828776256 0.000011176878 -2932.51831420027 -0.000026437709 -2932.51831442148 -0.000000221211 -2932.51831456421 -0.000000142732 -2932.51831456492 -0.000000000706 -2932.51831456571 -0.000000000793 -2932.51831456567 0.000000000045 -2932.51831457 9 2.913008586050e+03 -1.605194534993e+04 5.711651312676e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51830530061 -2932.51850699153 -0.000201690914 -2932.51849526003 0.000011731494 -2932.51852440148 -0.000029141449 -2932.51852466472 -0.000000263241 -2932.51852481524 -0.000000150523 -2932.51852481616 -0.000000000919 -2932.51852481694 -0.000000000777 -2932.51852481684 0.000000000099 -2932.51852482 9 2.913008311521e+03 -1.605214131850e+04 5.711734250091e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51850618438 -2932.51871658098 -0.000210396603 -2932.51870405710 0.000012523884 -2932.51873676802 -0.000032710928 -2932.51873708465 -0.000000316621 -2932.51873724602 -0.000000161377 -2932.51873724682 -0.000000000792 -2932.51873724769 -0.000000000870 -2932.51873724776 -0.000000000073 -2932.51873725 9 2.913007753627e+03 -1.605235181511e+04 5.711823834417e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51869206516 -2932.51892647861 -0.000234413448 -2932.51891333278 0.000013145822 -2932.51895285181 -0.000039519027 -2932.51895328401 -0.000000432199 -2932.51895347675 -0.000000192737 -2932.51895347796 -0.000000001215 -2932.51895347897 -0.000000001010 -2932.51895347900 -0.000000000028 -2932.51895348 9 2.913007347088e+03 -1.605258809717e+04 5.711924213988e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51886352224 -2932.51914220896 -0.000278686724 -2932.51912769922 0.000014509742 -2932.51917835825 -0.000050659028 -2932.51917898143 -0.000000623186 -2932.51917921968 -0.000000238246 -2932.51917922119 -0.000000001512 -2932.51917922243 -0.000000001235 -2932.51917922260 -0.000000000170 -2932.51917922 9 2.913006281555e+03 -1.605285936334e+04 5.712040193378e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51898475476 -2932.51936565954 -0.000380904782 -2932.51935309829 0.000012561252 -2932.51942772260 -0.000074624311 -2932.51942893218 -0.000001209582 -2932.51942930433 -0.000000372148 -2932.51942930711 -0.000000002783 -2932.51942930914 -0.000000002021 -2932.51942930936 -0.000000000227 -2932.51942930938 -0.000000000018 -2932.51942931 10 2.913006553498e+03 -1.605318186797e+04 5.712174212702e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51903791199 -2932.51962810623 -0.000590194239 -2932.51961531700 0.000012789230 -2932.51973933512 -0.000124018125 -2932.51974167101 -0.000002335886 -2932.51974225059 -0.000000579575 -2932.51974225532 -0.000000004730 -2932.51974225872 -0.000000003408 -2932.51974225904 -0.000000000318 -2932.51974225905 -0.000000000007 -2932.51974226 10 2.913004375977e+03 -1.605351575088e+04 5.712308119887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51974600519 -2932.51976151725 -0.000015512060 -2932.51976403478 -0.000002517524 -2932.51976764318 -0.000003608401 -2932.51976777828 -0.000000135103 -2932.51976779990 -0.000000021620 -2932.51976780026 -0.000000000357 -2932.51976780042 -0.000000000159 -2932.51976780 8 2.913004502449e+03 -1.605347365833e+04 5.712277524997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51895771638 -2932.51999430592 -0.001036589540 -2932.52001844428 -0.000024138366 -2932.52024722769 -0.000228783410 -2932.52025350079 -0.000006273097 -2932.52025471157 -0.000001210778 -2932.52025472513 -0.000000013563 -2932.52025473191 -0.000000006778 -2932.52025473226 -0.000000000347 -2932.52025473242 -0.000000000159 -2932.52025473 10 2.913010574356e+03 -1.605379735776e+04 5.712380437951e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.52029619555 -2932.52030993636 -0.000013740811 -2932.52031050078 -0.000000564420 -2932.52031402799 -0.000003527205 -2932.52031411253 -0.000000084540 -2932.52031413512 -0.000000022590 -2932.52031413539 -0.000000000277 -2932.52031413551 -0.000000000113 -2932.52031414 8 2.913005284986e+03 -1.605367784458e+04 5.712317899800e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.52033635878 -2932.52034400267 -0.000007643890 -2932.52034520377 -0.000001201095 -2932.52034702547 -0.000001821701 -2932.52034709578 -0.000000070308 -2932.52034710561 -0.000000009830 -2932.52034710577 -0.000000000166 -2932.52034710570 0.000000000073 -2932.52034711 8 2.913005520119e+03 -1.605364851243e+04 5.712296825979e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51911719769 -2932.52067857751 -0.001561379816 -2932.52077207110 -0.000093493590 -2932.52112327438 -0.000351203285 -2932.52113555252 -0.000012278132 -2932.52113749017 -0.000001937652 -2932.52113752574 -0.000000035574 -2932.52113753480 -0.000000009052 -2932.52113753561 -0.000000000815 -2932.52113753556 0.000000000048 -2932.52113754 10 2.913022700271e+03 -1.605379852121e+04 5.712285764252e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.52120668367 -2932.52121657010 -0.000009886434 -2932.52121586075 0.000000709354 -2932.52121768868 -0.000001827929 -2932.52121772268 -0.000000034004 -2932.52121773172 -0.000000009041 -2932.52121773183 -0.000000000103 -2932.52121773187 -0.000000000041 -2932.52121773 8 2.913021146686e+03 -1.605368069916e+04 5.712223008659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.52124934170 -2932.52125460547 -0.000005263764 -2932.52125479353 -0.000000188062 -2932.52125609256 -0.000001299029 -2932.52125612870 -0.000000036146 -2932.52125613557 -0.000000006863 -2932.52125613555 0.000000000016 -2932.52125613566 -0.000000000106 -2932.52125614 8 2.913021168518e+03 -1.605365204108e+04 5.712204659707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.42008633393 -2930.89068188327 1.529404450659 -2932.49840910363 -1.607727220362 -2932.50391612144 -0.005507017806 -2932.51685748507 -0.012941363629 -2932.51720536472 -0.000347879655 -2932.51729955596 -0.000094191239 -2932.51730130213 -0.000001746164 -2932.51730182602 -0.000000523896 -2932.51730184945 -0.000000023429 -2932.51730185575 -0.000000006293 -2932.51730185629 -0.000000000543 -2932.51730185634 -0.000000000047 -2932.51730186 13 2.913000055092e+03 -1.605055012413e+04 5.711062084872e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51706678163 -2932.51742388242 -0.000357100793 -2932.51741719184 0.000006690585 -2932.51743592568 -0.000018733836 -2932.51743618136 -0.000000255686 -2932.51743625364 -0.000000072280 -2932.51743625637 -0.000000002725 -2932.51743625709 -0.000000000719 -2932.51743625726 -0.000000000170 -2932.51743626 9 2.912993988260e+03 -1.605040748473e+04 5.711004365878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51729562400 -2932.51765650157 -0.000360877565 -2932.51765032364 0.000006177926 -2932.51766808351 -0.000017759869 -2932.51766837998 -0.000000296472 -2932.51766843952 -0.000000059534 -2932.51766844278 -0.000000003264 -2932.51766844328 -0.000000000505 -2932.51766844328 0.000000000003 -2932.51766844 9 2.912986388875e+03 -1.605028924635e+04 5.710958467702e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51763306164 -2932.51798214479 -0.000349083153 -2932.51797661613 0.000005528661 -2932.51799265401 -0.000016037882 -2932.51799298668 -0.000000332670 -2932.51799303544 -0.000000048760 -2932.51799303912 -0.000000003673 -2932.51799303967 -0.000000000555 -2932.51799303989 -0.000000000221 -2932.51799304 9 2.912977249695e+03 -1.605019628912e+04 5.710924899666e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51807871155 -2932.51838577836 -0.000307066814 -2932.51838096768 0.000004810680 -2932.51839463953 -0.000013671846 -2932.51839495494 -0.000000315410 -2932.51839499677 -0.000000041832 -2932.51839500017 -0.000000003401 -2932.51839500073 -0.000000000561 -2932.51839500087 -0.000000000140 -2932.51839500 9 2.912967358313e+03 -1.605013625409e+04 5.710906700290e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51858536989 -2932.51884738864 -0.000262018744 -2932.51884280814 0.000004580495 -2932.51885486592 -0.000012057781 -2932.51885513057 -0.000000264649 -2932.51885516696 -0.000000036386 -2932.51885517040 -0.000000003439 -2932.51885517098 -0.000000000588 -2932.51885517103 -0.000000000049 -2932.51885517 9 2.912956833254e+03 -1.605012467579e+04 5.710911755180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51913793414 -2932.51934991968 -0.000211985544 -2932.51934566274 0.000004256944 -2932.51935601282 -0.000010350085 -2932.51935620610 -0.000000193282 -2932.51935623695 -0.000000030845 -2932.51935623973 -0.000000002783 -2932.51935624023 -0.000000000503 -2932.51935624028 -0.000000000043 -2932.51935624 9 2.912946555506e+03 -1.605017214836e+04 5.710944902335e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51970932902 -2932.51987929081 -0.000169961786 -2932.51987496783 0.000004322980 -2932.51988441890 -0.000009451069 -2932.51988453942 -0.000000120520 -2932.51988456736 -0.000000027944 -2932.51988456954 -0.000000002179 -2932.51988457001 -0.000000000472 -2932.51988456987 0.000000000142 -2932.51988457 9 2.912936773187e+03 -1.605028340578e+04 5.711008258482e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.52029141421 -2932.52042968289 -0.000138268672 -2932.52042530142 0.000004381463 -2932.52043412589 -0.000008824467 -2932.52043419877 -0.000000072876 -2932.52043422534 -0.000000026569 -2932.52043422678 -0.000000001448 -2932.52043422729 -0.000000000503 -2932.52043422721 0.000000000079 -2932.52043423 9 2.912927886384e+03 -1.605045643785e+04 5.711100684513e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.52087366452 -2932.52099789797 -0.000124233453 -2932.52099263968 0.000005258294 -2932.52100258041 -0.000009940733 -2932.52100263293 -0.000000052512 -2932.52100266485 -0.000000031921 -2932.52100266613 -0.000000001284 -2932.52100266648 -0.000000000345 -2932.52100266655 -0.000000000074 -2932.52100267 9 2.912919379999e+03 -1.605068348596e+04 5.711218952426e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.52147204076 -2932.52158327212 -0.000111231353 -2932.52157816393 0.000005108188 -2932.52158761413 -0.000009450201 -2932.52158765733 -0.000000043204 -2932.52158768840 -0.000000031067 -2932.52158768934 -0.000000000937 -2932.52158768970 -0.000000000361 -2932.52158768973 -0.000000000028 -2932.52158769 9 2.912911826013e+03 -1.605095752801e+04 5.711359369740e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.52207336504 -2932.52218210102 -0.000108735978 -2932.52217604516 0.000006055859 -2932.52218719064 -0.000011145481 -2932.52218723866 -0.000000048023 -2932.52218727820 -0.000000039539 -2932.52218727928 -0.000000001075 -2932.52218727950 -0.000000000218 -2932.52218727963 -0.000000000134 -2932.52218728 9 2.912904352049e+03 -1.605127158260e+04 5.711518992729e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.52269454870 -2932.52279530234 -0.000100753645 -2932.52278980745 0.000005494890 -2932.52279977085 -0.000009963393 -2932.52279981087 -0.000000040022 -2932.52279984583 -0.000000034961 -2932.52279984675 -0.000000000917 -2932.52279984716 -0.000000000410 -2932.52279984705 0.000000000112 -2932.52279985 9 2.912898013807e+03 -1.605162225747e+04 5.711695603471e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.52331193382 -2932.52341804952 -0.000106115695 -2932.52341101495 0.000007034565 -2932.52342439226 -0.000013377313 -2932.52342445523 -0.000000062972 -2932.52342450674 -0.000000051505 -2932.52342450757 -0.000000000827 -2932.52342450787 -0.000000000305 -2932.52342450791 -0.000000000035 -2932.52342451 9 2.912891236703e+03 -1.605200484396e+04 5.711887698495e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.52395874680 -2932.52405603830 -0.000097291499 -2932.52405022986 0.000005808442 -2932.52406074609 -0.000010516227 -2932.52406078894 -0.000000042854 -2932.52406082769 -0.000000038752 -2932.52406082851 -0.000000000816 -2932.52406082883 -0.000000000326 -2932.52406082886 -0.000000000022 -2932.52406083 9 2.912886026697e+03 -1.605241547131e+04 5.712092339394e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 310.618 -6.281 271.110 9.497 -4.866 285.761 PT39899.100S Thu Oct 24 12:33:10 2024 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 C C O O H H C C O O H H C C O O H H H P P P C O O O O O O O O O O H H Mg O H H O H H O H H H H H H -0.526664 0.623783 -0.610372 -0.540568 0.136758 0.158170 -0.522489 0.608082 -0.545873 -0.627693 0.146850 0.161527 -0.546028 0.595966 -0.607981 -0.532024 0.180075 0.206614 0.431002 1.235210 1.147396 1.075757 -0.228422 -0.569272 -0.715603 -0.770690 -0.765952 -0.675159 -0.750177 -0.711121 -0.690871 -0.725103 -0.728237 0.199744 0.125587 0.499185 -0.852657 0.421803 0.459722 -0.843483 0.491279 0.451550 -0.845044 0.474564 0.449257 0.107182 0.170801 0.162940 0.210680 -4.00000 -19.07315 -19.05661 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0.92064 0.92740 0.94098 0.94792 0.95147 0.95509 0.96342 0.96613 0.97225 0.97328 0.97997 0.99173 0.99434 0.99705 0.99947 1.00504 1.01295 1.01699 1.02061 1.02386 1.03747 1.05161 1.05955 1.06340 1.07052 1.07814 1.08406 1.09548 1.10110 1.10697 1.11204 1.12012 1.13152 1.13470 1.14237 1.15384 1.15775 1.16188 1.16759 1.17135 1.17662 1.18330 1.19151 1.19877 1.20005 1.20743 1.21216 1.21413 1.21955 1.22755 1.23807 1.24342 1.25156 1.25615 1.26099 1.27271 1.28188 1.28540 1.29618 1.30018 1.30695 1.31266 1.31651 1.32889 1.33508 1.33728 1.34814 1.36028 1.36830 1.38299 1.38863 1.39364 1.39758 1.40109 1.41700 1.43515 1.44948 1.45217 1.45395 1.45926 1.46987 1.48133 1.48540 1.49531 1.50267 1.51788 1.52210 1.52450 1.52693 1.54228 1.54648 1.56373 1.57071 1.58844 1.60148 1.61936 1.63287 1.64137 1.64947 1.66889 1.67313 1.67566 1.68585 1.69095 1.69675 1.70613 1.71399 1.73158 1.75328 1.75804 1.77451 1.78335 1.82391 1.83556 1.84654 1.85011 1.85236 1.86591 1.87168 1.88480 1.89201 1.89532 1.89934 1.90173 1.90483 1.91440 1.91907 1.92185 1.93031 1.93402 1.94133 1.94337 1.94963 1.95858 1.96279 1.96759 1.97075 1.97331 1.97607 1.98157 1.98774 1.98994 1.99377 2.00041 2.00084 2.00772 2.00906 2.01278 2.01576 2.02653 2.03203 2.03779 2.04203 2.04570 2.05549 2.06669 2.07297 2.07383 2.09545 2.09925 2.10786 2.11905 2.13187 2.13799 2.17306 2.17550 2.18312 2.19821 2.21238 2.21696 2.22391 2.23229 2.25300 2.25697 2.26330 2.27485 2.28316 2.28998 2.30155 2.30815 2.31014 2.32605 2.33159 2.33374 2.34976 2.35995 2.36472 2.38382 2.39808 2.41115 2.42112 2.44313 2.45350 2.46255 2.47867 2.48801 2.50591 2.51048 2.51603 2.51778 2.53696 2.54232 2.55391 2.58556 2.59214 2.61154 2.62295 2.63837 2.65632 2.66481 2.73062 2.74013 2.76934 2.77187 2.79007 2.81708 2.82937 2.85610 2.87297 2.89343 2.89766 2.91018 2.92665 2.95724 2.97004 2.97940 2.99529 2.99683 3.00901 3.02431 3.03007 3.04414 3.06475 3.06885 3.14006 3.14450 3.17313 3.21786 3.67659 3.69590 3.71373 3.92980 3.94195 3.96809 3.99064 3.99856 4.04958 4.05021 4.09199 4.12366 4.13558 4.15899 4.18378 4.21249 4.23160 4.24896 4.26478 4.29706 4.37414 4.37858 4.39834 4.44051 4.46245 4.55557 4.56551 4.57702 4.64496 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 C C O O H H C C O O H H C C O O H H H P P P C O O O O O O O O O O H H Mg O H H O H H O H H H H H H -0.527156 0.625931 -0.612064 -0.544397 0.137999 0.159666 -0.522591 0.608703 -0.543802 -0.628719 0.146530 0.160812 -0.543486 0.610101 -0.610306 -0.535381 0.176382 0.205436 0.433888 1.234566 1.147044 1.097008 -0.228439 -0.569339 -0.715679 -0.770131 -0.774297 -0.675545 -0.750244 -0.711373 -0.690991 -0.725253 -0.729790 0.199847 0.125596 0.501608 -0.852815 0.421461 0.459590 -0.832760 0.471075 0.447723 -0.847179 0.474224 0.448237 0.107153 0.171141 0.161608 0.208405 -4.00000 4.54961388e+00 1.78816874e+00 8.58789592e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.5640 4.5451 21.8283 25.1168 -274.5563 -338.6083 -348.4194 13.2223 8.8074 -73.7805 45.9717 -18.0803 -27.8914 13.2223 8.8074 -73.7805 35.6277 66.6177 277.0043 76.5112 37.6050 15.0504 33.8559 27.1734 85.4559 68.1520 -4287.9882 -9294.3797 -11796.8776 1280.8343 406.8165 1179.7973 -3475.2845 715.9335 -2835.2204 -1965.3998 -2359.3539 -3718.7093 -743.6941 154.2854 519.1529