Gaussian 16 16-Aug-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 37 37 (5D, 7F) 6-311+G(d,p) 386.18109999999984 1 1 AuxInfo=1/0/N:34,15,33,12,29,23,1,2,28,31,21,3,18,10,4,19,8,30,36,11,5,20,9,27/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1/rA:37nC3C3C3C3NHHC3O1C3N2CHHCHHC3C3NCHCHHHSC3C3CC3HC3C3HBrH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s21;s23;s28;s18s27s28;s29;s29;s30;s31s33;s33;s31;s34;/rC:1.2505,-.6239,.5526;2.6323,-.6178,.4359;2.9754,.7251,.283;1.8539,1.5157,.2959;.7963,.6693,.4708;-.171,.9541,.5346;.5544,-1.4374,.6822;1.9438,2.9459,.0926;1.0419,3.7502,.0976;4.3226,1.2038,.1347;5.3304,.4354,.2877;5.0942,-.9458,.7495;5.9281,-1.5585,.4079;5.1481,-.9094,1.844;3.7562,-1.6102,.3247;3.8298,-1.9507,-.7126;3.6059,-2.4945,.9454;4.4753,2.6202,-.124;3.3771,3.4297,-.1708;3.4686,4.7511,-.4315;4.7562,5.3217,-.7047;4.6857,6.4056,-.7012;5.3516,4.7589,-2.0148;5.9756,5.5122,-2.4977;4.5573,4.4747,-2.7106;2.6634,5.326,-.2105;5.9995,4.8108,.6002;6.205,3.5799,-1.6216;7.2379,3.0673,-2.3306;5.904,3.1322,-.236;8.1297,2.1695,-1.677;7.4651,3.4074,-3.3331;6.8822,2.1825,.3615;8.0019,1.7895,-.3453;6.8139,1.9964,1.4249;9.6059,1.5725,-2.6379;8.7531,1.163,.115; g16 Output=A1Cation_Cyclopropane_TS3_IRC_F.log nprocshared=32 mem=64GB #p irc=(calcfc,maxpoints=500,forward,lqa,nogradstop) 6-311+g(d,p) nosy 1/10=4,18=10,22=1,26=3,38=1,42=500,44=3,45=2,108=-1,172=1/1,23 2/12=2,15=1,17=6,18=5,29=1,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=2,74=-55,140=1/1,2,3 4//1 5/5=4,38=5/2 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=1,20=2,30=2,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/10=4,18=10,22=1,26=3,42=500,44=3,45=2,108=-1/23(2) 2/15=1,29=1/2 99/5=20/99 2/15=1,29=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=2,74=-55,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=4,38=5/2 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=1,20=2,30=2,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/18=10,22=1,26=3,42=500,44=3,45=2,108=-1/23(-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 Title Card Required 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 12 12 12 12 14 1 1 12 16 12 14 12 1 1 12 1 1 12 12 14 12 1 12 1 1 1 32 12 12 12 12 1 12 12 1 79 1 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 78.9183361 1.0078250 0 0 0 0 2 1 1 0 0 0 2 0 1 1 0 1 1 0 0 2 0 1 0 1 1 1 0 0 0 0 0 1 0 0 1 3 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 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) 0.10000e-02 0.10000e-05 F 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 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= 640 RedAO= T EigKep= 1.23D-06 NBF= 640 NBsUse= 633 1.00D-06 EigRej= 8.61D-07 NBFU= 633 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 0 386.18109999999984 AuxInfo=1/0/N:34,15,33,12,29,23,1,2,28,31,21,3,18,10,4,19,8,30,36,11,5,20,9,27/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1/rA:37nC3C3C3C3NHHC3O1C3N2CHHCHHC3C3NCHCHHHSC3C3CC3HC3C3HBrH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s21;s23;s28;s18s27s28;s29;s29;s30;s31s33;s33;s31;s34;/rC:1.2505,-.6239,.5526;2.6323,-.6178,.4359;2.9754,.7251,.283;1.8539,1.5157,.2959;.7963,.6693,.4708;-.171,.9541,.5346;.5544,-1.4374,.6822;1.9438,2.9459,.0926;1.0419,3.7502,.0976;4.3226,1.2038,.1347;5.3304,.4354,.2877;5.0942,-.9458,.7495;5.9281,-1.5585,.4079;5.1481,-.9094,1.844;3.7562,-1.6102,.3247;3.8298,-1.9507,-.7125;3.6059,-2.4945,.9454;4.4753,2.6202,-.124;3.3771,3.4297,-.1708;3.4686,4.7511,-.4315;4.7562,5.3217,-.7047;4.6857,6.4056,-.7012;5.3516,4.7589,-2.0148;5.9756,5.5122,-2.4977;4.5573,4.4747,-2.7106;2.6634,5.326,-.2105;5.9995,4.8108,.6002;6.205,3.5799,-1.6216;7.2379,3.0673,-2.3306;5.904,3.1321,-.236;8.1297,2.1695,-1.677;7.4651,3.4075,-3.3332;6.8822,2.1825,.3615;8.0019,1.7895,-.3453;6.8139,1.9964,1.4249;9.6059,1.5725,-2.6379;8.7531,1.163,.115; 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3.226412 4.908876 6.012679 2.876681 2.581410 1.553031 2.174069 2.176334 0.000000 3.164555 2.128274 2.980162 4.115466 4.179409 5.099035 3.596898 5.308759 6.397575 3.303287 2.990952 2.178529 2.410804 3.059078 1.094228 0.000000 3.033440 2.174714 3.346966 4.424110 4.257837 5.130945 3.240169 5.752245 6.803575 3.853340 3.462758 2.156793 2.560776 2.387079 1.090820 1.759177 0.000000 4.624070 3.767673 2.450949 2.875477 4.206575 4.979805 5.699911 2.561599 3.621370 1.447951 2.381998 3.723254 4.455905 4.096830 4.314484 4.653672 5.297169 0.000000 4.634423 4.160015 2.771722 2.490323 3.833036 4.383572 5.690801 1.535535 2.372315 2.437657 3.604341 4.789647 5.632480 5.101365 5.078387 5.426594 6.032816 1.365140 0.000000 5.897328 5.502425 4.118501 3.688372 4.961424 5.347624 6.930420 2.420355 2.677780 3.692284 4.754779 6.040811 6.823777 6.327649 6.412467 6.717394 7.376490 2.376648 1.349880 0.000000 7.015757 6.410132 5.027481 4.889824 6.221499 6.699947 8.078676 3.766897 4.112094 4.224883 5.018966 6.442854 7.067386 6.743584 7.078861 7.331178 8.070855 2.777396 2.401328 1.434642 0.000000 7.923805 7.405291 6.013503 5.738019 7.028927 7.404986 8.971926 4.485239 4.578912 5.281067 6.085794 7.504334 8.136395 7.758961 8.134462 8.400087 9.115338 3.834924 3.293860 2.071620 1.086257 0.000000 7.237827 6.504645 5.215226 5.300221 6.607137 7.174692 8.287535 4.397912 4.904443 4.280000 4.898448 6.344430 6.790561 6.860168 6.970247 7.002248 8.026385 2.986134 3.010956 2.460254 1.545168 2.209258 0.000000 8.323652 7.573719 6.296858 6.384749 7.687046 8.231183 9.370156 5.436081 5.846497 5.312682 5.826561 7.281995 7.644599 7.795675 7.976233 7.967864 9.032063 4.030971 4.062423 3.336720 2.176698 2.385308 1.090847 0.000000 6.897782 6.288084 5.052115 5.010318 6.224729 6.729281 7.904967 4.126210 4.557278 4.341636 5.089526 6.453101 6.928466 7.076865 6.846950 6.768140 7.927262 3.183730 2.989207 2.540883 2.186434 2.789776 1.093573 1.770115 0.000000 6.162787 5.978969 4.637798 3.928171 5.063093 5.263358 7.140691 2.504881 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1.93386 1.93744 1.95326 1.96021 1.97086 1.97674 1.98533 1.98997 2.00359 2.01454 2.02228 2.02583 2.04010 2.07340 2.07405 2.08953 2.10093 2.10497 2.12813 2.13371 2.14168 2.14704 2.16358 2.18648 2.19247 2.21020 2.22294 2.23161 2.25424 2.27111 2.28721 2.29636 2.31792 2.34030 2.35326 2.36144 2.37126 2.39514 2.40853 2.41716 2.43078 2.44694 2.45655 2.46004 2.47327 2.48949 2.49164 2.49495 2.50803 2.52034 2.54592 2.56075 2.56964 2.58659 2.60248 2.61885 2.63131 2.64406 2.65247 2.66155 2.67439 2.68333 2.68883 2.70105 2.71757 2.72289 2.73278 2.74140 2.75251 2.75858 2.76925 2.78057 2.79077 2.80570 2.80987 2.81436 2.82123 2.83220 2.83669 2.84799 2.86481 2.87182 2.87828 2.88931 2.90872 2.92026 2.93477 2.93832 2.96497 2.96543 2.97781 3.01316 3.03855 3.04182 3.06441 3.08701 3.09419 3.10929 3.13479 3.14534 3.18367 3.21705 3.22402 3.25241 3.26408 3.29937 3.31362 3.32351 3.35781 3.39530 3.40864 3.44123 3.46131 3.48339 3.50318 3.53039 3.54785 3.57789 3.61189 3.63166 3.64724 3.67083 3.68182 3.69965 3.75700 3.78195 3.79606 3.85306 3.89509 3.92130 3.95223 3.96989 4.00361 4.03763 4.07075 4.09259 4.10607 4.15818 4.16134 4.19918 4.21986 4.25529 4.26410 4.33936 4.40972 4.50253 4.57611 4.61683 4.69522 4.79491 4.85633 4.95121 5.00901 5.06711 5.07623 5.28105 5.76911 6.79617 7.52428 7.63893 7.70037 8.06063 17.45548 17.55601 17.64484 23.51913 23.59508 23.73458 23.76935 23.79315 23.80979 23.82010 23.86519 23.86708 23.90556 23.93021 23.94027 23.99804 24.05681 24.06803 24.09693 24.13201 24.14375 35.61747 35.64654 35.69163 48.30592 50.05852 189.38573 290.66778 290.78895 290.879971020 .88308 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 C C C C N H H C O C N C H H C H H C C N C H C H H H S C C C C H C C H Br H -0.306661 0.805470 1.014681 -0.441176 -0.131946 0.364114 0.175858 -0.973916 -0.242958 -0.287909 0.252137 -0.237331 0.203262 0.216827 -0.816448 0.236035 0.220319 0.110405 -0.181654 0.006385 -1.054987 0.276999 -0.096218 0.238788 0.257127 0.350302 0.232929 -1.162849 0.004447 0.600082 0.712335 0.207974 0.320248 -0.345462 0.243827 0.026268 0.202694 1.00000 24.5605 9.5141 -2.9777 26.5067 15.1990 -94.2358 -140.8607 60.2054 -27.1892 -19.8677 88.4981 -20.9366 -67.5615 60.2054 -27.1892 -19.8677 -1086.4263 -697.2404 174.8426 -478.6549 20.5896 -147.1481 -673.0854 -291.0981 -12.4702 -117.2572 -19982.6331 -6117.0911 -1497.3283 -3172.1928 91.5465 -3946.0011 288.0588 1737.9542 584.0950 -4916.5059 -4392.1756 -1429.6670 -506.6075 194.5233 -1500.5610 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 0 386.18109999999984 AuxInfo=1/0/N:15,12,29,23,34,1,2,28,31,33,21,3,18,4,19,10,8,30,36,5,20,11,9,27/CRV:3.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:37nC3C3C3C3NHHC3O1C3NCHHCHHC3C3NCHCHHHSC3C3CC3HCC3HBrH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s21;s23;s28;s18s27s28;s29;s29;s11s30;s31s33;s33;s31;s34;/rC:-3.9241,-2.7994,1.415;-2.5543,-2.6981,1.2178;-2.3782,-1.4023,.7455;-3.5563,-.7023,.6848;-4.5073,-1.5907,1.0929;-5.4964,-1.3922,1.1668;-4.5371,-3.6183,1.7567;-3.5636,.7453,.4077;-4.5237,1.4691,.3886;-1.1299,-.7768,.5904;-.0131,-1.3404,.951;-.0424,-2.6395,1.663;.862,-3.1916,1.4075;-.0142,-2.4115,2.7338;-1.29,-3.5209,1.3295;-1.1172,-4.0314,.3785;-1.3542,-4.2889,2.1005;-1.0269,.5672,.2492;-2.1507,1.3447,.2179;-2.0187,2.6714,.1655;-.6655,3.2358,.2357;-.7519,4.3001,.4337;.1564,2.9298,-1.0442;.8503,3.7511,-1.2285;-.5087,2.845,-1.9073;-2.8365,3.2482,.3292;.3141,2.4538,1.605;.9222,1.6444,-.7972;1.9305,1.1329,-1.498;.4008,.9931,.4489;2.5825,-.1003,-1.0398;2.3128,1.6183,-2.3874;1.1078,-.3184,.9414;2.2465,-.7642,.0689;1.4418,-.2261,1.9795;4.0233,-.7057,-2.0998;2.8077,-1.6353,.3844; 0.000000 1.387626 0.000000 2.188576 1.390379 0.000000 2.250762 2.295905 1.371741 0.000000 1.380090 2.248552 2.165460 1.363835 0.000000 2.124626 3.219345 3.146590 2.114736 1.011587 0.000000 1.078477 2.251323 3.254816 3.257847 2.133683 2.494824 0.000000 3.702567 3.678529 2.476149 1.473910 2.610925 2.980059 4.669920 0.000000 4.430855 4.683088 3.602140 2.395526 3.139845 3.120639 5.268130 1.202542 0.000000 3.546623 2.472672 1.404859 2.429425 3.510244 4.447205 4.587299 2.876233 4.074607 0.000000 4.199980 2.893483 2.374815 3.610050 4.503379 5.487814 5.128747 4.153412 5.343664 1.301896 0.000000 3.892862 2.551673 2.797892 4.130001 4.621665 5.616776 4.600898 5.042884 6.211774 2.408896 1.481703 0.000000 4.802162 3.456976 3.760155 5.122553 5.611692 6.612544 5.427123 6.007023 7.194861 3.235252 2.097932 1.090008 0.000000 4.144576 2.972009 3.249731 4.434724 4.853314 5.792253 4.782020 5.289059 6.394905 2.917451 2.079807 1.095265 1.770750 0.000000 2.732447 1.512566 2.452253 3.673689 3.759284 4.717179 3.276441 4.921255 6.020098 2.846432 2.555082 1.563488 2.178470 2.197913 0.000000 3.235925 2.132504 2.938870 4.138362 4.237934 5.173479 3.710214 5.366784 6.469911 3.261568 2.964548 2.177689 2.383529 3.064086 1.093151 0.000000 3.048472 2.179456 3.349165 4.440377 4.270538 5.140163 3.270876 5.752347 6.791941 3.829563 3.437040 2.152302 2.568170 2.391953 1.090080 1.757170 0.000000 4.592093 3.732804 2.439598 2.863552 4.181160 4.965724 5.666827 2.547883 3.613948 1.390478 2.271420 3.640222 4.363335 4.008982 4.236663 4.601375 5.207341 0.000000 4.663844 4.184140 2.806474 2.526717 3.864706 4.425478 5.717879 1.546471 2.382386 2.383584 3.509486 4.733609 5.574040 5.000378 5.064638 5.476926 5.992991 1.366907 0.000000 5.926308 5.497791 4.130477 3.743825 5.021844 5.441492 6.959482 2.480990 2.787559 3.586135 4.553435 5.861208 6.649518 6.037389 6.342741 6.766529 7.254735 2.327700 1.334273 0.000000 6.959334 6.304206 4.970439 4.905877 6.228117 6.754474 8.017534 3.825071 4.246244 4.054876 4.677441 6.078180 6.709538 6.209367 6.873069 7.282625 7.782804 2.692923 2.404651 1.467868 0.000000 7.837615 7.269000 5.937999 5.740419 7.017068 7.446455 8.875734 4.532427 4.716257 5.093357 5.712162 7.083297 7.725259 7.133050 7.890523 8.339737 8.769933 3.747539 3.276826 2.080700 1.086063 0.000000 7.451304 6.643666 5.328666 5.474165 6.837571 7.451329 8.529454 4.551739 5.107809 4.250346 4.716429 6.195664 6.631854 6.544661 7.024162 7.218409 8.017534 2.941896 3.070510 2.502202 1.551519 2.210654 0.000000 8.525952 7.692087 6.393565 6.550755 7.913764 8.513013 9.604335 5.585186 6.058235 5.266057 5.605303 7.070926 7.426359 7.377338 8.000430 8.186677 8.976829 3.980484 4.109576 3.367474 2.169541 2.373054 1.090863 0.000000 7.386555 6.684047 5.345246 5.346997 6.683183 7.230514 8.451413 4.370356 4.825351 4.443130 5.092456 6.560793 7.021940 7.029591 7.184145 7.271877 8.226120 3.179131 3.076222 2.570309 2.183964 2.767106 1.092902 1.768833 0.000000 6.239790 6.018956 4.691571 4.031318 5.175911 5.413852 7.216548 2.607585 2.452650 4.379644 5.423420 6.652155 7.504227 6.766100 7.015201 7.480081 7.883057 3.235560 2.026344 1.014077 2.173093 2.337281 3.308300 4.033803 3.253131 0.000000 6.752370 5.909305 4.780928 5.078260 6.314008 6.981857 7.773499 4.403322 5.084701 3.681217 3.864012 5.106114 5.675404 5.005277 6.192435 6.753612 6.963647 2.682494 3.038048 2.749852 1.856393 2.432581 2.696321 3.162189 3.628587 3.490779 0.000000 6.937358 5.916344 4.749155 5.268800 6.596743 7.367217 8.001319 4.730934 5.576191 3.463844 3.583271 5.033346 5.315202 5.458451 6.008063 6.144597 6.984385 2.460418 3.249988 3.260351 2.473818 3.372017 1.516529 2.151647 2.172851 4.238908 2.606786 0.000000 7.630539 6.493536 5.479554 6.183709 7.454935 8.284711 8.660063 5.828095 6.732661 4.168251 3.986567 5.302412 5.318414 5.852600 6.326527 6.283342 7.289314 3.481161 4.432279 4.553022 3.763851 4.577987 2.565605 2.845080 3.008081 5.526051 3.739785 1.330232 0.000000 5.832716 4.790464 3.680845 4.311473 5.583882 6.401691 6.881659 3.972269 4.947766 2.344223 2.422514 3.855680 4.317839 4.121174 4.900047 5.249297 5.805747 1.503113 2.585901 2.958149 2.492352 3.502180 2.457693 3.259233 3.131855 3.947113 1.864846 1.499600 2.479963 0.000000 7.459650 6.183172 5.430506 6.404797 7.552087 8.473855 8.419269 6.370537 7.416232 4.110541 3.498299 4.543396 4.301792 5.130692 5.684211 5.581455 6.549981 3.890255 5.106112 5.505038 4.827547 5.714291 3.881726 4.227262 4.356938 6.515502 4.320145 2.420635 1.468305 2.858610 0.000000 8.536600 7.437601 6.398800 7.019319 8.302050 9.092824 9.566431 6.565565 7.380118 5.143523 5.030800 6.331013 6.296161 6.919604 7.294352 7.164829 8.275423 4.382868 5.175431 5.136926 4.285655 4.954125 2.859101 2.833898 3.113910 6.045807 4.542253 2.112686 1.082948 3.477299 2.200554 0.000000 5.630268 4.376134 3.655914 4.686989 5.759463 6.694795 6.589286 4.820615 5.934228 2.311005 1.516905 2.689102 2.921132 2.975334 4.019483 4.365077 4.813458 2.412581 3.729289 4.395031 4.034234 5.004766 3.924198 4.619110 4.553633 5.352921 2.959009 2.628632 2.955289 1.569279 2.479304 4.035289 0.000000 6.635519 5.301657 4.717251 5.835721 6.880761 7.845520 7.550560 6.012444 7.136137 3.416412 2.493175 3.361130 3.098603 3.863435 4.657863 4.699473 5.432822 3.538319 4.878976 5.477570 4.950411 5.896650 4.387844 4.901065 4.951998 6.481005 4.055729 2.881827 2.480692 2.576643 1.335157 3.422529 1.502122 0.000000 5.977750 4.760241 4.183185 5.185067 6.167687 7.082364 6.877742 5.335570 6.402541 2.974347 2.101473 2.850910 3.075331 2.732126 4.329092 4.857173 4.933357 3.117392 4.298528 4.864331 4.412096 5.262071 4.555872 5.143958 5.323923 5.753187 2.931563 3.388078 3.765515 2.216567 3.230022 4.819815 1.094470 2.141863 0.000000 8.938590 7.631571 7.039860 8.074936 9.151336 10.087944 9.830323 8.121150 9.163645 5.813541 5.099298 5.867537 5.336154 6.524911 6.922202 6.605058 7.707023 5.713302 6.906058 7.282969 6.555463 7.367477 5.411521 5.539919 5.760538 8.281912 6.120937 4.103276 2.850009 4.743914 1.888420 2.899916 4.230643 2.804198 4.851257 0.000000 6.909068 5.529540 5.203722 6.439127 7.349404 8.344508 7.730566 6.801571 7.961618 4.035416 2.892296 3.281284 2.693487 3.753081 4.608752 4.598532 5.225695 4.424227 5.787439 6.472264 5.984391 6.921231 5.469148 5.953748 6.026945 7.463891 4.942579 3.963342 3.460653 3.564618 2.105987 4.302755 2.221287 1.083294 2.529053 2.917647 0.000000 0.3137236 0.1378098 0.1069270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 652 651 651 651 652 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 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= 640 RedAO= T EigKep= 1.10D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 7.95D-07 NBFU= 634 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 651 651 651 651 651 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -3904.65943830056 -3904.88834478654 -0.228906485983 -3905.02677253450 -0.138427747957 -3905.12427176988 -0.097499235382 -3905.15574852465 -0.031476754765 -3905.15751088735 -0.001762362703 -3905.15771606181 -0.000205174465 -3905.15775809040 -0.000042028588 -3905.15776694248 -0.000008852081 -3905.15776850702 -0.000001564539 -3905.15776887763 -0.000000370612 -3905.15776891848 -0.000000040844 -3905.15776892821 -0.000000009733 -3905.15776892971 -0.000000001494 -3905.15776893004 -0.000000000334 -3905.15776893007 -0.000000000027 -3905.15776893004 0.000000000031 -3905.15776893007 -0.000000000033 -3905.15776893016 -0.000000000093 -3905.15776893008 0.000000000080 -3905.15776893 20 3.898046455751e+03 -1.452365484855e+04 4.080673839199e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11426 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Raff kept on since 80.42% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 5.33D-14 1.00D-09 XBig12= 2.94D-01 9.76D-02. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.33D-14 1.00D-09 XBig12= 2.24D-02 3.23D-02. 108 vectors produced by pass 2 Test12= 5.33D-14 1.00D-09 XBig12= 5.48D-04 3.76D-03. 108 vectors produced by pass 3 Test12= 5.33D-14 1.00D-09 XBig12= 5.12D-06 3.21D-04. 108 vectors produced by pass 4 Test12= 5.33D-14 1.00D-09 XBig12= 5.36D-08 1.80D-05. 108 vectors produced by pass 5 Test12= 5.33D-14 1.00D-09 XBig12= 3.18D-10 1.37D-06. 106 vectors produced by pass 6 Test12= 5.33D-14 1.00D-09 XBig12= 1.63D-12 9.50D-08. 41 vectors produced by pass 7 Test12= 5.33D-14 1.00D-09 XBig12= 6.70D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 795 with 114 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 415.624 -56.399 405.629 -38.026 -20.673 282.907 9.66285148e+00 3.74314766e+00 -1.17152242e+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 6 6 6 6 7 1 1 6 8 6 7 6 1 1 6 1 1 6 6 7 6 1 6 1 1 1 16 6 6 6 6 1 6 6 1 35 1 -0.000000631 0.000001960 -0.000000499 -0.000002300 -0.000000531 0.000000081 -0.000000451 0.000001347 -0.000000380 -0.000000392 0.000002193 -0.000001235 -0.000001270 0.000000829 -0.000000569 -0.000000231 0.000001831 -0.000000932 -0.000001767 0.000001678 -0.000000808 0.000000532 0.000000215 -0.000000011 0.000000615 0.000002120 -0.000000484 0.000001289 -0.000001673 -0.000001020 -0.000002061 -0.000001816 0.000001443 -0.000003282 -0.000000169 -0.000000017 -0.000002136 -0.000000335 0.000000165 -0.000001127 -0.000000265 -0.000000036 -0.000001094 0.000001279 -0.000000838 -0.000001581 0.000000019 -0.000000092 -0.000002080 0.000000260 -0.000000000 0.000001284 0.000001618 -0.000001014 0.000000027 0.000002405 -0.000000257 0.000001127 -0.000000636 -0.000003734 -0.000000574 0.000000139 -0.000000006 0.000002182 -0.000000063 -0.000000083 0.000003660 0.000000241 -0.000000427 0.000001985 -0.000000150 0.000000098 0.000000679 -0.000000871 0.000001431 0.000002112 0.000000656 0.000001319 0.000000595 -0.000001153 0.000000396 -0.000005394 0.000002084 0.000000947 0.000006230 -0.000004389 0.000000935 0.000003311 -0.000003935 0.000004330 -0.000000683 0.000002313 -0.000002031 0.000001347 -0.000001316 0.000000688 0.000004562 0.000000329 -0.000000783 -0.000002561 0.000000499 0.000002520 -0.000000303 -0.000001555 -0.000000096 -0.000001498 -0.000003418 -0.000000094 -0.000000121 -0.000001739 0.000001095 0.000006230 0.000001773 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) Closed 1 1 1 -3905.15721558517 -3905.15774930587 -0.000533720699 -3905.15776990661 -0.000020600738 -3905.15777032347 -0.000000416859 -3905.15778636044 -0.000016036972 -3905.15778792691 -0.000001566469 -3905.15778815212 -0.000000225209 -3905.15778821131 -0.000000059189 -3905.15778821532 -0.000000004012 -3905.15778821576 -0.000000000438 -3905.15778821591 -0.000000000155 -3905.15778821588 0.000000000029 -3905.15778821592 -0.000000000039 -3905.15778821594 -0.000000000014 -3905.15778821594 -0.000000000009 -3905.15778822 15 3.898041426957e+03 -1.452542218048e+04 4.081564291701e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.15724867098 -3905.15781206551 -0.000563394525 -3905.15783404032 -0.000021974813 -3905.15783399024 0.000000050078 -3905.15785241876 -0.000018428518 -3905.15785411367 -0.000001694905 -3905.15785435716 -0.000000243494 -3905.15785442102 -0.000000063854 -3905.15785442523 -0.000000004214 -3905.15785442573 -0.000000000499 -3905.15785442588 -0.000000000155 -3905.15785442598 -0.000000000095 -3905.15785442597 0.000000000010 -3905.15785442588 0.000000000083 -3905.15785442593 -0.000000000049 -3905.15785443 15 3.898035348209e+03 -1.452719378878e+04 4.082457475163e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.15732943098 -3905.15793261981 -0.000603188836 -3905.15795638743 -0.000023767619 -3905.15795559592 0.000000791511 -3905.15797696488 -0.000021368955 -3905.15797880429 -0.000001839408 -3905.15797906893 -0.000000264649 -3905.15797913718 -0.000000068248 -3905.15797914160 -0.000000004417 -3905.15797914217 -0.000000000575 -3905.15797914236 -0.000000000189 -3905.15797914230 0.000000000066 -3905.15797914237 -0.000000000075 -3905.15797914234 0.000000000027 -3905.15797914232 0.000000000026 -3905.15797914 15 3.898027899005e+03 -1.452895864934e+04 4.083348198655e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.15748790893 -3905.15812495819 -0.000637049267 -3905.15814940293 -0.000024444740 -3905.15814712980 0.000002273136 -3905.15817225163 -0.000025121833 -3905.15817412765 -0.000001876018 -3905.15817440320 -0.000000275546 -3905.15817447374 -0.000000070544 -3905.15817447823 -0.000000004489 -3905.15817447884 -0.000000000611 -3905.15817447900 -0.000000000155 -3905.15817447903 -0.000000000035 -3905.15817447901 0.000000000020 -3905.15817447905 -0.000000000038 -3905.15817447901 0.000000000041 -3905.15817448 15 3.898019237239e+03 -1.453071284179e+04 4.084234193625e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.15772957240 -3905.15840074925 -0.000671176853 -3905.15842543140 -0.000024682156 -3905.15842130130 0.000004130105 -3905.15845098242 -0.000029681123 -3905.15845287921 -0.000001896791 -3905.15845316325 -0.000000284038 -3905.15845323549 -0.000000072236 -3905.15845324016 -0.000000004669 -3905.15845324073 -0.000000000572 -3905.15845324088 -0.000000000148 -3905.15845324088 -0.000000000005 -3905.15845324092 -0.000000000044 -3905.15845324091 0.000000000018 -3905.15845324086 0.000000000045 -3905.15845324 15 3.898009463206e+03 -1.453246073723e+04 4.085117499920e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.15806693711 -3905.15877316853 -0.000706231422 -3905.15879778297 -0.000024614439 -3905.15879235874 0.000005424237 -3905.15882641506 -0.000034056327 -3905.15882834423 -0.000001929167 -3905.15882863540 -0.000000291166 -3905.15882870866 -0.000000073260 -3905.15882871338 -0.000000004724 -3905.15882871395 -0.000000000569 -3905.15882871416 -0.000000000210 -3905.15882871416 0.000000000005 -3905.15882871420 -0.000000000041 -3905.15882871412 0.000000000074 -3905.15882871416 -0.000000000038 -3905.15882871 15 3.897998661611e+03 -1.453420400165e+04 4.085998851481e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.15851148368 -3905.15925572683 -0.000744243151 -3905.15928020008 -0.000024473252 -3905.15927355293 0.000006647158 -3905.15931226643 -0.000038713504 -3905.15931423733 -0.000001970904 -3905.15931453522 -0.000000297883 -3905.15931460920 -0.000000073978 -3905.15931461412 -0.000000004921 -3905.15931461464 -0.000000000523 -3905.15931461486 -0.000000000223 -3905.15931461488 -0.000000000023 -3905.15931461490 -0.000000000012 -3905.15931461490 -0.000000000006 -3905.15931461489 0.000000000015 -3905.15931461 15 3.897986767086e+03 -1.453593852273e+04 4.086876227394e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.15907834884 -3905.15986223321 -0.000783884372 -3905.15988659131 -0.000024358105 -3905.15988491353 0.000001677781 -3905.15992214889 -0.000037235362 -3905.15992432490 -0.000002176006 -3905.15992462941 -0.000000304509 -3905.15992470356 -0.000000074147 -3905.15992470873 -0.000000005175 -3905.15992470931 -0.000000000580 -3905.15992470945 -0.000000000143 -3905.15992470951 -0.000000000057 -3905.15992470949 0.000000000021 -3905.15992470944 0.000000000046 -3905.15992471 14 3.897973780060e+03 -1.453766365694e+04 4.087749264029e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.15978119766 -3905.16060800908 -0.000826811419 -3905.16063227860 -0.000024269520 -3905.16063574764 -0.000003469045 -3905.16067163970 -0.000035892060 -3905.16067405511 -0.000002415404 -3905.16067436560 -0.000000310490 -3905.16067443961 -0.000000074013 -3905.16067444495 -0.000000005342 -3905.16067444556 -0.000000000608 -3905.16067444574 -0.000000000184 -3905.16067444580 -0.000000000061 -3905.16067444578 0.000000000021 -3905.16067444578 -0.000000000002 -3905.16067444578 0.000000000005 -3905.16067445 15 3.897959688628e+03 -1.453938108924e+04 4.088618778111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.16063433882 -3905.16151006913 -0.000875730312 -3905.16153409929 -0.000024030164 -3905.16154341469 -0.000009315392 -3905.16157778145 -0.000034366761 -3905.16158048388 -0.000002702432 -3905.16158079930 -0.000000315422 -3905.16158087277 -0.000000073471 -3905.16158087832 -0.000000005543 -3905.16158087896 -0.000000000647 -3905.16158087916 -0.000000000195 -3905.16158087916 -0.000000000007 -3905.16158087927 -0.000000000105 -3905.16158087919 0.000000000078 -3905.16158087923 -0.000000000042 -3905.16158088 15 3.897944488518e+03 -1.454109025077e+04 4.089484472639e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.16165694732 -3905.16258420536 -0.000927258035 -3905.16260771288 -0.000023507519 -3905.16262333697 -0.000015624096 -3905.16265585328 -0.000032516310 -3905.16265886083 -0.000003007550 -3905.16265917636 -0.000000315526 -3905.16265924839 -0.000000072033 -3905.16265925431 -0.000000005916 -3905.16265925500 -0.000000000693 -3905.16265925521 -0.000000000209 -3905.16265925527 -0.000000000060 -3905.16265925524 0.000000000025 -3905.16265925530 -0.000000000060 -3905.16265925527 0.000000000033 -3905.16265926 15 3.897928358423e+03 -1.454279269374e+04 4.090346988509e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.16286553907 -3905.16384134173 -0.000975802661 -3905.16386348492 -0.000022143196 -3905.16388642195 -0.000022937031 -3905.16391593754 -0.000029515588 -3905.16391927088 -0.000003333340 -3905.16391957773 -0.000000306854 -3905.16391964707 -0.000000069334 -3905.16391965333 -0.000000006261 -3905.16391965403 -0.000000000702 -3905.16391965428 -0.000000000248 -3905.16391965442 -0.000000000136 -3905.16391965430 0.000000000118 -3905.16391965432 -0.000000000025 -3905.16391965430 0.000000000024 -3905.16391965 15 3.897911813751e+03 -1.454449497628e+04 4.091209196833e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.16426543749 -3905.16528217279 -0.001016735305 -3905.16530163129 -0.000019458505 -3905.16533296966 -0.000031338363 -3905.16535983553 -0.000026865873 -3905.16536170824 -0.000001872711 -3905.16536199592 -0.000000287677 -3905.16536206140 -0.000000065476 -3905.16536206795 -0.000000006558 -3905.16536206876 -0.000000000803 -3905.16536206894 -0.000000000184 -3905.16536206904 -0.000000000096 -3905.16536206900 0.000000000039 -3905.16536206905 -0.000000000054 -3905.16536206905 0.000000000005 -3905.16536207 15 3.897895533274e+03 -1.454620694763e+04 4.092075490807e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.16585112772 -3905.16689242175 -0.001041294025 -3905.16690751019 -0.000015088439 -3905.16694772597 -0.000040215782 -3905.16696943131 -0.000021705337 -3905.16697114204 -0.000001710732 -3905.16697139978 -0.000000257738 -3905.16697146000 -0.000000060223 -3905.16697146667 -0.000000006667 -3905.16697146747 -0.000000000806 -3905.16697146768 -0.000000000208 -3905.16697146772 -0.000000000039 -3905.16697146778 -0.000000000064 -3905.16697146775 0.000000000029 -3905.16697146779 -0.000000000033 -3905.16697147 15 3.897880666300e+03 -1.454794605607e+04 4.092953706317e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.16759376487 -3905.16863981431 -0.001046049443 -3905.16864939824 -0.000009583923 -3905.16869750273 -0.000048104495 -3905.16871399609 -0.000016493357 -3905.16871551209 -0.000001515998 -3905.16871573332 -0.000000221234 -3905.16871578776 -0.000000054439 -3905.16871579438 -0.000000006620 -3905.16871579513 -0.000000000747 -3905.16871579538 -0.000000000250 -3905.16871579537 0.000000000006 -3905.16871579540 -0.000000000027 -3905.16871579539 0.000000000003 -3905.16871579541 -0.000000000019 -3905.16871580 15 3.897868192707e+03 -1.454972921005e+04 4.093851555839e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.16945505136 -3905.17047686274 -0.001021811378 -3905.17048007857 -0.000003215830 -3905.17053449352 -0.000054414947 -3905.17054620502 -0.000011711501 -3905.17054750394 -0.000001298920 -3905.17054768597 -0.000000182028 -3905.17054773375 -0.000000047781 -3905.17054773987 -0.000000006126 -3905.17054774058 -0.000000000702 -3905.17054774083 -0.000000000249 -3905.17054774092 -0.000000000095 -3905.17054774088 0.000000000037 -3905.17054774088 0.000000000006 -3905.17054774090 -0.000000000022 -3905.17054774 15 3.897859727588e+03 -1.455158176385e+04 4.094780464400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.17136987682 -3905.17234583664 -0.000975959822 -3905.17234379448 0.000002042165 -3905.17240103096 -0.000057236479 -3905.17240931527 -0.000008284311 -3905.17241040789 -0.000001092620 -3905.17241055368 -0.000000145796 -3905.17241059440 -0.000000040716 -3905.17241059998 -0.000000005577 -3905.17241060056 -0.000000000587 -3905.17241060078 -0.000000000216 -3905.17241060082 -0.000000000044 -3905.17241060082 0.000000000005 -3905.17241060080 0.000000000023 -3905.17241060081 -0.000000000015 -3905.17241060 15 3.897855469034e+03 -1.455351375888e+04 4.095745318776e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.17330251648 -3905.17419081477 -0.000888298289 -3905.17418352704 0.000007287728 -3905.17424154109 -0.000058014050 -3905.17424695607 -0.000005414978 -3905.17424783172 -0.000000875658 -3905.17424794307 -0.000000111343 -3905.17424797585 -0.000000032784 -3905.17424798063 -0.000000004781 -3905.17424798118 -0.000000000552 -3905.17424798134 -0.000000000157 -3905.17424798135 -0.000000000011 -3905.17424798135 0.000000000003 -3905.17424798134 0.000000000008 -3905.17424798 14 3.897858153407e+03 -1.455555859518e+04 4.096760710521e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.17514767002 -3905.17596103619 -0.000813366173 -3905.17595346028 0.000007575910 -3905.17600565171 -0.000052191430 -3905.17600982306 -0.000004171346 -3905.17601054353 -0.000000720473 -3905.17601062821 -0.000000084679 -3905.17601065352 -0.000000025314 -3905.17601065733 -0.000000003807 -3905.17601065781 -0.000000000482 -3905.17601065796 -0.000000000153 -3905.17601065795 0.000000000010 -3905.17601065800 -0.000000000050 -3905.17601065802 -0.000000000021 -3905.17601065795 0.000000000079 -3905.17601066 15 3.897863359167e+03 -1.455766087100e+04 4.097802487848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.17696167905 -3905.17761341689 -0.000651737840 -3905.17760048816 0.000012928722 -3905.17765219240 -0.000051704235 -3905.17765444463 -0.000002252233 -3905.17765494652 -0.000000501890 -3905.17765500567 -0.000000059150 -3905.17765502225 -0.000000016580 -3905.17765502514 -0.000000002884 -3905.17765502552 -0.000000000384 -3905.17765502563 -0.000000000109 -3905.17765502560 0.000000000033 -3905.17765502561 -0.000000000016 -3905.17765502567 -0.000000000056 -3905.17765503 14 3.897883164239e+03 -1.455993254959e+04 4.098917277025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.17838446295 -3905.17908765093 -0.000703187985 -3905.17908991123 -0.000002260297 -3905.17911919783 -0.000029286597 -3905.17912403800 -0.000004840173 -3905.17912460581 -0.000000567810 -3905.17912465735 -0.000000051538 -3905.17912467287 -0.000000015519 -3905.17912467537 -0.000000002497 -3905.17912467574 -0.000000000375 -3905.17912467584 -0.000000000096 -3905.17912467583 0.000000000006 -3905.17912467586 -0.000000000026 -3905.17912467590 -0.000000000044 -3905.17912467592 -0.000000000024 -3905.17912468 15 3.897884471849e+03 -1.456195730019e+04 4.099923140062e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.17987526121 -3905.18035845910 -0.000483197888 -3905.18034952669 0.000008932412 -3905.18039609128 -0.000046564594 -3905.18039864039 -0.000002549112 -3905.18039898035 -0.000000339955 -3905.18039902051 -0.000000040166 -3905.18039902595 -0.000000005435 -3905.18039902675 -0.000000000799 -3905.18039902691 -0.000000000161 -3905.18039902694 -0.000000000035 -3905.18039902694 0.000000000006 -3905.18039902689 0.000000000044 -3905.18039902691 -0.000000000015 -3905.18039903 14 3.897929278665e+03 -1.456434695175e+04 4.101077604333e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18106028518 -3905.18169677472 -0.000636489536 -3905.18170342847 -0.000006653748 -3905.18172106860 -0.000017640135 -3905.18172670875 -0.000005640146 -3905.18172718778 -0.000000479032 -3905.18172722687 -0.000000039089 -3905.18172723819 -0.000000011320 -3905.18172724018 -0.000000001991 -3905.18172724046 -0.000000000279 -3905.18172724052 -0.000000000062 -3905.18172724063 -0.000000000106 -3905.18172724058 0.000000000044 -3905.18172724058 0.000000000001 -3905.18172724059 -0.000000000005 -3905.18172724 15 3.897930269902e+03 -1.456618141362e+04 4.101988631715e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18241210509 -3905.18285365635 -0.000441551265 -3905.18285320792 0.000000448434 -3905.18287284663 -0.000019638708 -3905.18287501880 -0.000002172177 -3905.18287526760 -0.000000248797 -3905.18287528439 -0.000000016787 -3905.18287528759 -0.000000003200 -3905.18287528827 -0.000000000683 -3905.18287528840 -0.000000000126 -3905.18287528836 0.000000000033 -3905.18287528842 -0.000000000055 -3905.18287528842 0.000000000000 -3905.18287529 13 3.897955515971e+03 -1.456827874072e+04 4.103012610223e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18337939619 -3905.18386181031 -0.000482414122 -3905.18386080248 0.000001007828 -3905.18388140122 -0.000020598744 -3905.18388357472 -0.000002173492 -3905.18388380902 -0.000000234299 -3905.18388382405 -0.000000015031 -3905.18388382811 -0.000000004067 -3905.18388382895 -0.000000000836 -3905.18388382907 -0.000000000116 -3905.18388382903 0.000000000031 -3905.18388382898 0.000000000053 -3905.18388382906 -0.000000000075 -3905.18388382912 -0.000000000059 -3905.18388383 14 3.897976413728e+03 -1.457025662698e+04 4.103981183425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18430041478 -3905.18473583938 -0.000435424605 -3905.18473992592 -0.000004086540 -3905.18475039150 -0.000010465574 -3905.18475392986 -0.000003538360 -3905.18475413599 -0.000000206135 -3905.18475414574 -0.000000009753 -3905.18475414816 -0.000000002417 -3905.18475414858 -0.000000000414 -3905.18475414863 -0.000000000053 -3905.18475414865 -0.000000000025 -3905.18475414867 -0.000000000011 -3905.18475414864 0.000000000025 -3905.18475415 13 3.897992228318e+03 -1.457198633573e+04 4.104828839163e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18499474732 -3905.18546778642 -0.000473039106 -3905.18546574301 0.000002043411 -3905.18548781993 -0.000022076915 -3905.18548970136 -0.000001881430 -3905.18548993428 -0.000000232923 -3905.18548994931 -0.000000015033 -3905.18548995280 -0.000000003485 -3905.18548995353 -0.000000000737 -3905.18548995358 -0.000000000046 -3905.18548995363 -0.000000000045 -3905.18548995365 -0.000000000028 -3905.18548995369 -0.000000000035 -3905.18548995366 0.000000000030 -3905.18548995 14 3.898014820830e+03 -1.457371592311e+04 4.105673198934e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18557976096 -3905.18605873334 -0.000478972385 -3905.18607025712 -0.000011523780 -3905.18607584250 -0.000005585373 -3905.18607696570 -0.000001123198 -3905.18607721906 -0.000000253365 -3905.18607722909 -0.000000010026 -3905.18607723161 -0.000000002518 -3905.18607723206 -0.000000000455 -3905.18607723209 -0.000000000027 -3905.18607723208 0.000000000005 -3905.18607723210 -0.000000000021 -3905.18607723211 -0.000000000005 -3905.18607723209 0.000000000021 -3905.18607723 14 3.898019260656e+03 -1.457489628358e+04 4.106254598590e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18586678676 -3905.18649939405 -0.000632607287 -3905.18649019886 0.000009195193 -3905.18653088769 -0.000040688832 -3905.18653260036 -0.000001712667 -3905.18653294290 -0.000000342539 -3905.18653297424 -0.000000031343 -3905.18653298030 -0.000000006059 -3905.18653298157 -0.000000001270 -3905.18653298194 -0.000000000377 -3905.18653298193 0.000000000013 -3905.18653298192 0.000000000015 -3905.18653298199 -0.000000000068 -3905.18653298200 -0.000000000011 -3905.18653298 14 3.898046037334e+03 -1.457642149613e+04 4.106995212264e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18611814331 -3905.18682056099 -0.000702417681 -3905.18684014378 -0.000019582792 -3905.18684743502 -0.000007291241 -3905.18684848581 -0.000001050794 -3905.18684874691 -0.000000261093 -3905.18684877543 -0.000000028520 -3905.18684878118 -0.000000005750 -3905.18684878281 -0.000000001637 -3905.18684878300 -0.000000000190 -3905.18684878307 -0.000000000066 -3905.18684878306 0.000000000007 -3905.18684878314 -0.000000000080 -3905.18684878314 0.000000000004 -3905.18684878 14 3.898040633442e+03 -1.457691373018e+04 4.107240054155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18654637369 -3905.18717464380 -0.000628270103 -3905.18717229283 0.000002350972 -3905.18720345872 -0.000031165890 -3905.18720629816 -0.000002839449 -3905.18720664327 -0.000000345109 -3905.18720667715 -0.000000033877 -3905.18720668416 -0.000000007011 -3905.18720668577 -0.000000001611 -3905.18720668604 -0.000000000266 -3905.18720668609 -0.000000000055 -3905.18720668615 -0.000000000053 -3905.18720668615 -0.000000000004 -3905.18720668612 0.000000000033 -3905.18720669 14 3.898053315866e+03 -1.457781119693e+04 4.107677871926e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18702837377 -3905.18746938423 -0.000441010459 -3905.18748007238 -0.000010688152 -3905.18748630598 -0.000006233599 -3905.18748691717 -0.000000611186 -3905.18748715538 -0.000000238214 -3905.18748716456 -0.000000009185 -3905.18748716708 -0.000000002518 -3905.18748716749 -0.000000000406 -3905.18748716755 -0.000000000057 -3905.18748716753 0.000000000019 -3905.18748716753 0.000000000001 -3905.18748716751 0.000000000018 -3905.18748716757 -0.000000000061 -3905.18748717 14 3.898058182773e+03 -1.457809687110e+04 4.107816083311e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18723477230 -3905.18770291153 -0.000468139232 -3905.18770787409 -0.000004962562 -3905.18772157161 -0.000013697511 -3905.18772511809 -0.000003546485 -3905.18772541237 -0.000000294283 -3905.18772542799 -0.000000015619 -3905.18772543064 -0.000000002644 -3905.18772543115 -0.000000000514 -3905.18772543124 -0.000000000094 -3905.18772543126 -0.000000000012 -3905.18772543123 0.000000000025 -3905.18772543119 0.000000000045 -3905.18772543 13 3.898056366677e+03 -1.457856098248e+04 4.108046738677e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18746670301 -3905.18790248760 -0.000435784599 -3905.18791403586 -0.000011548252 -3905.18792089850 -0.000006862642 -3905.18792146398 -0.000000565482 -3905.18792166359 -0.000000199608 -3905.18792167371 -0.000000010120 -3905.18792167608 -0.000000002377 -3905.18792167641 -0.000000000330 -3905.18792167642 -0.000000000003 -3905.18792167649 -0.000000000070 -3905.18792167642 0.000000000069 -3905.18792167644 -0.000000000025 -3905.18792167644 -0.000000000002 -3905.18792168 14 3.898065058760e+03 -1.457872956440e+04 4.108126472372e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18744860631 -3905.18803711743 -0.000588511118 -3905.18804332746 -0.000006210028 -3905.18806405328 -0.000020725829 -3905.18806773351 -0.000003680226 -3905.18806816668 -0.000000433169 -3905.18806819141 -0.000000024736 -3905.18806819465 -0.000000003231 -3905.18806819519 -0.000000000548 -3905.18806819529 -0.000000000094 -3905.18806819523 0.000000000055 -3905.18806819535 -0.000000000113 -3905.18806819523 0.000000000112 -3905.18806819527 -0.000000000033 -3905.18806820 14 3.898054056554e+03 -1.457888146846e+04 4.108203829248e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18746344837 -3905.18810795604 -0.000644507665 -3905.18812378356 -0.000015827523 -3905.18813753636 -0.000013752797 -3905.18813855592 -0.000001019563 -3905.18813888216 -0.000000326246 -3905.18813890752 -0.000000025350 -3905.18813891096 -0.000000003445 -3905.18813891168 -0.000000000724 -3905.18813891180 -0.000000000114 -3905.18813891179 0.000000000008 -3905.18813891178 0.000000000005 -3905.18813891176 0.000000000026 -3905.18813891176 0.000000000000 -3905.18813891 14 3.898074919521e+03 -1.457908289499e+04 4.108298064942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18756455567 -3905.18825747229 -0.000692916616 -3905.18826544937 -0.000007977086 -3905.18828725184 -0.000021802473 -3905.18829128375 -0.000004031906 -3905.18829173359 -0.000000449835 -3905.18829176463 -0.000000031043 -3905.18829176901 -0.000000004376 -3905.18829176968 -0.000000000679 -3905.18829176969 -0.000000000006 -3905.18829176969 0.000000000001 -3905.18829176970 -0.000000000010 -3905.18829176962 0.000000000080 -3905.18829176957 0.000000000050 -3905.18829177 14 3.898052871135e+03 -1.457869401130e+04 4.108109215293e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18799950872 -3905.18845957606 -0.000460067335 -3905.18847167288 -0.000012096827 -3905.18847728340 -0.000005610514 -3905.18847793538 -0.000000651988 -3905.18847813482 -0.000000199436 -3905.18847814645 -0.000000011627 -3905.18847814820 -0.000000001757 -3905.18847814859 -0.000000000385 -3905.18847814863 -0.000000000045 -3905.18847814864 -0.000000000008 -3905.18847814869 -0.000000000047 -3905.18847814869 -0.000000000005 -3905.18847814869 0.000000000005 -3905.18847815 14 3.898068570526e+03 -1.457865383734e+04 4.108084610946e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18804770670 -3905.18862520693 -0.000577500223 -3905.18863894374 -0.000013736812 -3905.18864974362 -0.000010799885 -3905.18865061649 -0.000000872872 -3905.18865085756 -0.000000241063 -3905.18865087744 -0.000000019886 -3905.18865088011 -0.000000002666 -3905.18865088071 -0.000000000604 -3905.18865088065 0.000000000059 -3905.18865088069 -0.000000000039 -3905.18865088069 0.000000000002 -3905.18865088073 -0.000000000034 -3905.18865088075 -0.000000000024 -3905.18865088 14 3.898057878946e+03 -1.457880823370e+04 4.108164646975e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18824143057 -3905.18877059771 -0.000529167137 -3905.18878236523 -0.000011767518 -3905.18879531685 -0.000012951627 -3905.18879626769 -0.000000950840 -3905.18879662152 -0.000000353825 -3905.18879664332 -0.000000021804 -3905.18879664568 -0.000000002353 -3905.18879664622 -0.000000000547 -3905.18879664630 -0.000000000074 -3905.18879664631 -0.000000000011 -3905.18879664632 -0.000000000018 -3905.18879664633 -0.000000000002 -3905.18879664630 0.000000000027 -3905.18879664633 -0.000000000029 -3905.18879665 15 3.898066673164e+03 -1.457929455168e+04 4.108401257711e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18830538132 -3905.18889509751 -0.000589716186 -3905.18890874332 -0.000013645817 -3905.18891931992 -0.000010576603 -3905.18892008556 -0.000000765634 -3905.18892031557 -0.000000230015 -3905.18892032202 -0.000000006446 -3905.18892032394 -0.000000001919 -3905.18892032422 -0.000000000280 -3905.18892032422 -0.000000000004 -3905.18892032424 -0.000000000021 -3905.18892032424 0.000000000000 -3905.18892032423 0.000000000018 -3905.18892032423 -0.000000000008 -3905.18892032 14 3.898067775646e+03 -1.457952541784e+04 4.108513703439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18850008672 -3905.18901494190 -0.000514855187 -3905.18902579324 -0.000010851335 -3905.18903255444 -0.000006761205 -3905.18903827826 -0.000005723817 -3905.18903857169 -0.000000293429 -3905.18903858636 -0.000000014667 -3905.18903858928 -0.000000002928 -3905.18903858984 -0.000000000554 -3905.18903858996 -0.000000000123 -3905.18903858997 -0.000000000005 -3905.18903858996 0.000000000007 -3905.18903858999 -0.000000000030 -3905.18903858998 0.000000000004 -3905.18903859 14 3.898065969828e+03 -1.457931099137e+04 4.108407172834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18865314471 -3905.18915134013 -0.000498195422 -3905.18916167612 -0.000010335988 -3905.18917125001 -0.000009573885 -3905.18917187798 -0.000000627972 -3905.18917205594 -0.000000177957 -3905.18917206421 -0.000000008275 -3905.18917206620 -0.000000001992 -3905.18917206671 -0.000000000508 -3905.18917206675 -0.000000000037 -3905.18917206674 0.000000000008 -3905.18917206675 -0.000000000005 -3905.18917206670 0.000000000041 -3905.18917207 13 3.898067597326e+03 -1.457929100061e+04 4.108396831571e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18877437833 -3905.18927210738 -0.000497729049 -3905.18928413808 -0.000012030695 -3905.18929437574 -0.000010237668 -3905.18929519574 -0.000000820000 -3905.18929547036 -0.000000274616 -3905.18929548529 -0.000000014930 -3905.18929548811 -0.000000002815 -3905.18929548873 -0.000000000627 -3905.18929548881 -0.000000000073 -3905.18929548880 0.000000000010 -3905.18929548884 -0.000000000045 -3905.18929548885 -0.000000000011 -3905.18929549 13 3.898064474921e+03 -1.457928108547e+04 4.108390206046e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18891997187 -3905.18938910473 -0.000469132861 -3905.18939984167 -0.000010736935 -3905.18940834456 -0.000008502887 -3905.18940896662 -0.000000622064 -3905.18940917860 -0.000000211984 -3905.18940919307 -0.000000014471 -3905.18940919503 -0.000000001954 -3905.18940919559 -0.000000000564 -3905.18940919570 -0.000000000112 -3905.18940919573 -0.000000000023 -3905.18940919569 0.000000000033 -3905.18940919575 -0.000000000057 -3905.18940919573 0.000000000025 -3905.18940920 14 3.898070811649e+03 -1.457960463313e+04 4.108548942633e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18895488199 -3905.18948648578 -0.000531603795 -3905.18950092985 -0.000014444072 -3905.18950846626 -0.000007536410 -3905.18950933246 -0.000000866197 -3905.18950956209 -0.000000229628 -3905.18950957268 -0.000000010595 -3905.18950957571 -0.000000003030 -3905.18950957617 -0.000000000456 -3905.18950957624 -0.000000000075 -3905.18950957630 -0.000000000059 -3905.18950957632 -0.000000000022 -3905.18950957631 0.000000000015 -3905.18950957634 -0.000000000026 -3905.18950958 14 3.898063082772e+03 -1.457929646201e+04 4.108396949868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18908012599 -3905.18957951211 -0.000499386120 -3905.18959139532 -0.000011883209 -3905.18960034131 -0.000008945995 -3905.18960103735 -0.000000696038 -3905.18960128379 -0.000000246438 -3905.18960129774 -0.000000013956 -3905.18960130002 -0.000000002277 -3905.18960130063 -0.000000000608 -3905.18960130076 -0.000000000129 -3905.18960130079 -0.000000000034 -3905.18960130077 0.000000000023 -3905.18960130082 -0.000000000046 -3905.18960130081 0.000000000007 -3905.18960130 14 3.898071496338e+03 -1.457971461079e+04 4.108601109781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18918528211 -3905.18968050073 -0.000495218612 -3905.18969303206 -0.000012531334 -3905.18970033280 -0.000007300743 -3905.18970110061 -0.000000767809 -3905.18970127189 -0.000000171283 -3905.18970128185 -0.000000009961 -3905.18970128400 -0.000000002145 -3905.18970128435 -0.000000000346 -3905.18970128432 0.000000000024 -3905.18970128439 -0.000000000073 -3905.18970128439 0.000000000006 -3905.18970128441 -0.000000000026 -3905.18970128439 0.000000000022 -3905.18970128445 -0.000000000060 -3905.18970128 15 3.898065215573e+03 -1.457938599048e+04 4.108438673794e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18932801766 -3905.18977295376 -0.000444936096 -3905.18978298202 -0.000010028269 -3905.18979223400 -0.000009251979 -3905.18979288075 -0.000000646744 -3905.18979311898 -0.000000238230 -3905.18979313343 -0.000000014456 -3905.18979313581 -0.000000002377 -3905.18979313648 -0.000000000673 -3905.18979313658 -0.000000000098 -3905.18979313658 -0.000000000002 -3905.18979313659 -0.000000000010 -3905.18979313664 -0.000000000048 -3905.18979313653 0.000000000114 -3905.18979314 14 3.898069974387e+03 -1.457970056490e+04 4.108592937992e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18940789298 -3905.18986283184 -0.000454938854 -3905.18987359143 -0.000010759589 -3905.18988080438 -0.000007212951 -3905.18988145810 -0.000000653727 -3905.18988161839 -0.000000160281 -3905.18988162956 -0.000000011177 -3905.18988163094 -0.000000001377 -3905.18988163141 -0.000000000467 -3905.18988163140 0.000000000007 -3905.18988163138 0.000000000015 -3905.18988163137 0.000000000013 -3905.18988163138 -0.000000000009 -3905.18988163142 -0.000000000038 -3905.18988163140 0.000000000020 -3905.18988163 15 3.898066338049e+03 -1.457963180650e+04 4.108558780641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18948849498 -3905.18993219507 -0.000443700091 -3905.18994321941 -0.000011024340 -3905.18995227296 -0.000009053550 -3905.18995290275 -0.000000629786 -3905.18995317696 -0.000000274217 -3905.18995318986 -0.000000012898 -3905.18995319252 -0.000000002654 -3905.18995319318 -0.000000000659 -3905.18995319320 -0.000000000025 -3905.18995319329 -0.000000000091 -3905.18995319335 -0.000000000058 -3905.18995319331 0.000000000035 -3905.18995319331 0.000000000003 -3905.18995319 14 3.898070664406e+03 -1.457999911920e+04 4.108739852260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18956936263 -3905.19000993232 -0.000440569689 -3905.19001925702 -0.000009324702 -3905.19002664764 -0.000007390625 -3905.19002726786 -0.000000620219 -3905.19002740647 -0.000000138610 -3905.19002741654 -0.000000010070 -3905.19002741780 -0.000000001264 -3905.19002741812 -0.000000000317 -3905.19002741817 -0.000000000045 -3905.19002741814 0.000000000028 -3905.19002741820 -0.000000000058 -3905.19002741814 0.000000000055 -3905.19002741819 -0.000000000046 -3905.19002741821 -0.000000000018 -3905.19002742 15 3.898066518598e+03 -1.457964408665e+04 4.108562857512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18961526536 -3905.19004167270 -0.000426407345 -3905.19005311184 -0.000011439139 -3905.19006143485 -0.000008323002 -3905.19006197515 -0.000000540300 -3905.19006224488 -0.000000269732 -3905.19006225550 -0.000000010623 -3905.19006225745 -0.000000001953 -3905.19006225785 -0.000000000395 -3905.19006225793 -0.000000000082 -3905.19006225795 -0.000000000023 -3905.19006225795 0.000000000000 -3905.19006225794 0.000000000010 -3905.19006226 13 3.898069393928e+03 -1.458028248449e+04 4.108881140349e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18960784587 -3905.19009977031 -0.000491924441 -3905.19011077186 -0.000011001546 -3905.19012098065 -0.000010208794 -3905.19012161222 -0.000000631561 -3905.19012181953 -0.000000207315 -3905.19012183011 -0.000000010578 -3905.19012183199 -0.000000001879 -3905.19012183236 -0.000000000368 -3905.19012183244 -0.000000000085 -3905.19012183246 -0.000000000015 -3905.19012183246 0.000000000000 -3905.19012183239 0.000000000067 -3905.19012183245 -0.000000000062 -3905.19012183246 -0.000000000012 -3905.19012183 15 3.898067142813e+03 -1.457950353408e+04 4.108491427030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18981087640 -3905.19023682193 -0.000425945530 -3905.19024262737 -0.000005805437 -3905.19025397829 -0.000011350919 -3905.19025441208 -0.000000433797 -3905.19025463961 -0.000000227524 -3905.19025465110 -0.000000011492 -3905.19025465303 -0.000000001934 -3905.19025465353 -0.000000000494 -3905.19025465358 -0.000000000051 -3905.19025465362 -0.000000000042 -3905.19025465361 0.000000000006 -3905.19025465360 0.000000000010 -3905.19025465364 -0.000000000035 -3905.19025465364 -0.000000000002 -3905.19025465 15 3.898069319630e+03 -1.457990805743e+04 4.108693702983e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18986623026 -3905.19030286597 -0.000436635711 -3905.19031495673 -0.000012090756 -3905.19032009654 -0.000005139805 -3905.19032055577 -0.000000459237 -3905.19032069437 -0.000000138597 -3905.19032070089 -0.000000006525 -3905.19032070232 -0.000000001424 -3905.19032070273 -0.000000000413 -3905.19032070282 -0.000000000090 -3905.19032070278 0.000000000041 -3905.19032070282 -0.000000000035 -3905.19032070280 0.000000000013 -3905.19032070 13 3.898064780941e+03 -1.457985241437e+04 4.108667314844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18994782994 -3905.19035293982 -0.000405109887 -3905.19036167378 -0.000008733960 -3905.19036967588 -0.000008002100 -3905.19037021267 -0.000000536789 -3905.19037042735 -0.000000214678 -3905.19037044044 -0.000000013084 -3905.19037044235 -0.000000001916 -3905.19037044302 -0.000000000671 -3905.19037044319 -0.000000000172 -3905.19037044321 -0.000000000014 -3905.19037044324 -0.000000000027 -3905.19037044319 0.000000000049 -3905.19037044323 -0.000000000042 -3905.19037044 14 3.898074686056e+03 -1.458009401528e+04 4.108780553137e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18996017249 -3905.19039417862 -0.000434006135 -3905.19040507913 -0.000010900510 -3905.19041052046 -0.000005441332 -3905.19041099332 -0.000000472853 -3905.19041110644 -0.000000113127 -3905.19041111451 -0.000000008065 -3905.19041111662 -0.000000002113 -3905.19041111705 -0.000000000428 -3905.19041111728 -0.000000000229 -3905.19041111723 0.000000000055 -3905.19041111739 -0.000000000163 -3905.19041111735 0.000000000042 -3905.19041111737 -0.000000000028 -3905.19041112 14 3.898061002747e+03 -1.458015787292e+04 4.108822223461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18997456424 -3905.19043466589 -0.000460101652 -3905.19044502554 -0.000010359656 -3905.19045462780 -0.000009602260 -3905.19045523747 -0.000000609667 -3905.19045547880 -0.000000241331 -3905.19045549323 -0.000000014426 -3905.19045549599 -0.000000002761 -3905.19045549689 -0.000000000897 -3905.19045549713 -0.000000000241 -3905.19045549714 -0.000000000017 -3905.19045549714 0.000000000008 -3905.19045549705 0.000000000083 -3905.19045549715 -0.000000000093 -3905.19045550 14 3.898070501205e+03 -1.458011001786e+04 4.108790754220e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19011004622 -3905.19046926831 -0.000359222089 -3905.19047720427 -0.000007935961 -3905.19048360002 -0.000006395746 -3905.19048404251 -0.000000442487 -3905.19048418330 -0.000000140798 -3905.19048419337 -0.000000010072 -3905.19048419540 -0.000000002027 -3905.19048419594 -0.000000000535 -3905.19048419610 -0.000000000165 -3905.19048419606 0.000000000046 -3905.19048419609 -0.000000000031 -3905.19048419600 0.000000000081 -3905.19048419611 -0.000000000106 -3905.19048420 14 3.898068365874e+03 -1.458052752087e+04 4.109000901677e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19007481404 -3905.19050672173 -0.000431907693 -3905.19051669800 -0.000009976266 -3905.19052417141 -0.000007473410 -3905.19052472727 -0.000000555864 -3905.19052485393 -0.000000126660 -3905.19052486229 -0.000000008359 -3905.19052486365 -0.000000001362 -3905.19052486401 -0.000000000351 -3905.19052486401 -0.000000000007 -3905.19052486394 0.000000000072 -3905.19052486402 -0.000000000077 -3905.19052486402 0.000000000003 -3905.19052486405 -0.000000000039 -3905.19052486 14 3.898066779126e+03 -1.458016191529e+04 4.108819566083e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19018731427 -3905.19052517603 -0.000337861757 -3905.19053181016 -0.000006634130 -3905.19054144064 -0.000009630480 -3905.19054202346 -0.000000582821 -3905.19054221289 -0.000000189435 -3905.19054222275 -0.000000009853 -3905.19054222522 -0.000000002474 -3905.19054222578 -0.000000000557 -3905.19054222594 -0.000000000160 -3905.19054222590 0.000000000040 -3905.19054222595 -0.000000000055 -3905.19054222593 0.000000000016 -3905.19054222590 0.000000000034 -3905.19054223 14 3.898068155896e+03 -1.458066247500e+04 4.109067390522e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19019469492 -3905.19057052321 -0.000375828287 -3905.19057904425 -0.000008521043 -3905.19058396907 -0.000004924820 -3905.19058451332 -0.000000544241 -3905.19058459590 -0.000000082588 -3905.19058460701 -0.000000011107 -3905.19058460947 -0.000000002464 -3905.19058461006 -0.000000000591 -3905.19058461026 -0.000000000199 -3905.19058461032 -0.000000000054 -3905.19058461034 -0.000000000021 -3905.19058461038 -0.000000000037 -3905.19058461042 -0.000000000039 -3905.19058461 14 3.898068273824e+03 -1.458041025546e+04 4.108942756817e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19030247513 -3905.19059537233 -0.000292897205 -3905.19060230277 -0.000006930436 -3905.19060964917 -0.000007346398 -3905.19061017852 -0.000000529350 -3905.19061034985 -0.000000171329 -3905.19061035963 -0.000000009788 -3905.19061036173 -0.000000002092 -3905.19061036249 -0.000000000760 -3905.19061036256 -0.000000000070 -3905.19061036256 -0.000000000002 -3905.19061036265 -0.000000000095 -3905.19061036266 -0.000000000008 -3905.19061036259 0.000000000068 -3905.19061036 14 3.898072242767e+03 -1.458080071339e+04 4.109134532253e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19033633723 -3905.19061932397 -0.000282986743 -3905.19062665966 -0.000007335681 -3905.19063055477 -0.000003895116 -3905.19063087834 -0.000000323569 -3905.19063096119 -0.000000082849 -3905.19063096631 -0.000000005119 -3905.19063096732 -0.000000001013 -3905.19063096753 -0.000000000206 -3905.19063096752 0.000000000004 -3905.19063096764 -0.000000000121 -3905.19063096761 0.000000000031 -3905.19063096767 -0.000000000061 -3905.19063096764 0.000000000032 -3905.19063097 14 3.898061885069e+03 -1.458068544380e+04 4.109084302228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19023142290 -3905.19063608578 -0.000404662876 -3905.19064609503 -0.000010009250 -3905.19065393581 -0.000007840782 -3905.19065443395 -0.000000498145 -3905.19065465671 -0.000000222760 -3905.19065467325 -0.000000016536 -3905.19065467476 -0.000000001512 -3905.19065467530 -0.000000000539 -3905.19065467528 0.000000000024 -3905.19065467529 -0.000000000015 -3905.19065467543 -0.000000000133 -3905.19065467541 0.000000000013 -3905.19065467533 0.000000000085 -3905.19065468 14 3.898071505164e+03 -1.458086424320e+04 4.109166792327e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19025717471 -3905.19062130138 -0.000364126666 -3905.19063011007 -0.000008808689 -3905.19063722466 -0.000007114591 -3905.19063776391 -0.000000539252 -3905.19063793688 -0.000000172974 -3905.19063795037 -0.000000013482 -3905.19063795239 -0.000000002022 -3905.19063795305 -0.000000000665 -3905.19063795313 -0.000000000081 -3905.19063795320 -0.000000000065 -3905.19063795324 -0.000000000038 -3905.19063795325 -0.000000000015 -3905.19063795326 -0.000000000011 -3905.19063795329 -0.000000000030 -3905.19063795 15 3.898069659791e+03 -1.458116958963e+04 4.109322105995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19031960202 -3905.19064596444 -0.000326362411 -3905.19065461557 -0.000008651131 -3905.19066167313 -0.000007057569 -3905.19066204729 -0.000000374155 -3905.19066215370 -0.000000106405 -3905.19066216637 -0.000000012672 -3905.19066216796 -0.000000001594 -3905.19066216816 -0.000000000196 -3905.19066216825 -0.000000000096 -3905.19066216828 -0.000000000028 -3905.19066216828 0.000000000000 -3905.19066216826 0.000000000020 -3905.19066217 13 3.898061734073e+03 -1.458080790720e+04 4.109146886777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19031250907 -3905.19067257471 -0.000360065646 -3905.19068060121 -0.000008026499 -3905.19068891686 -0.000008315645 -3905.19068935054 -0.000000433681 -3905.19068959258 -0.000000242040 -3905.19068960643 -0.000000013849 -3905.19068960951 -0.000000003086 -3905.19068961006 -0.000000000545 -3905.19068961021 -0.000000000147 -3905.19068961036 -0.000000000156 -3905.19068961037 -0.000000000013 -3905.19068961034 0.000000000034 -3905.19068961038 -0.000000000038 -3905.19068961032 0.000000000057 -3905.19068961 15 3.898067618975e+03 -1.458118144280e+04 4.109328336105e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19053557729 -3905.19072185223 -0.000186274938 -3905.19072653097 -0.000004678745 -3905.19073129991 -0.000004768938 -3905.19073172346 -0.000000423554 -3905.19073182725 -0.000000103787 -3905.19073183655 -0.000000009299 -3905.19073183837 -0.000000001822 -3905.19073183892 -0.000000000553 -3905.19073183896 -0.000000000034 -3905.19073183901 -0.000000000056 -3905.19073183901 0.000000000005 -3905.19073183904 -0.000000000032 -3905.19073183904 -0.000000000003 -3905.19073184 14 3.898074324247e+03 -1.458147483954e+04 4.109469940523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19044309512 -3905.19072972350 -0.000286628378 -3905.19073853568 -0.000008812182 -3905.19074184461 -0.000003308935 -3905.19074256781 -0.000000723200 -3905.19074270379 -0.000000135976 -3905.19074271143 -0.000000007639 -3905.19074271299 -0.000000001556 -3905.19074271321 -0.000000000228 -3905.19074271319 0.000000000021 -3905.19074271327 -0.000000000075 -3905.19074271313 0.000000000138 -3905.19074271314 -0.000000000008 -3905.19074271 13 3.898068505669e+03 -1.458192934413e+04 4.109702617572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19060032696 -3905.19075788972 -0.000157562758 -3905.19076234377 -0.000004454047 -3905.19076391653 -0.000001572765 -3905.19076423954 -0.000000323003 -3905.19076428427 -0.000000044729 -3905.19076428814 -0.000000003873 -3905.19076428875 -0.000000000610 -3905.19076428898 -0.000000000235 -3905.19076428890 0.000000000084 -3905.19076428900 -0.000000000102 -3905.19076428902 -0.000000000018 -3905.19076428896 0.000000000061 -3905.19076428897 -0.000000000009 -3905.19076429 14 3.898072691403e+03 -1.458247910733e+04 4.109973424818e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19029944795 -3905.19073002968 -0.000430581728 -3905.19074449747 -0.000014467792 -3905.19074660307 -0.000002105596 -3905.19074717619 -0.000000573116 -3905.19074725110 -0.000000074912 -3905.19074725709 -0.000000005993 -3905.19074725840 -0.000000001312 -3905.19074725873 -0.000000000324 -3905.19074725871 0.000000000015 -3905.19074725880 -0.000000000091 -3905.19074725883 -0.000000000025 -3905.19074725880 0.000000000032 -3905.19074725880 0.000000000000 -3905.19074726 14 3.898065725042e+03 -1.458257053637e+04 4.110025772741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19049235418 -3905.19075593317 -0.000263578990 -3905.19076096483 -0.000005031660 -3905.19076777591 -0.000006811081 -3905.19076823959 -0.000000463683 -3905.19076837412 -0.000000134527 -3905.19076838400 -0.000000009882 -3905.19076838590 -0.000000001899 -3905.19076838623 -0.000000000327 -3905.19076838624 -0.000000000012 -3905.19076838628 -0.000000000044 -3905.19076838627 0.000000000016 -3905.19076838628 -0.000000000016 -3905.19076838628 0.000000000001 -3905.19076839 14 3.898067886846e+03 -1.458228133625e+04 4.109877912806e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19030574709 -3905.19073594029 -0.000430193198 -3905.19074819266 -0.000012252369 -3905.19075230737 -0.000004114707 -3905.19075279483 -0.000000487467 -3905.19075295636 -0.000000161529 -3905.19075296185 -0.000000005483 -3905.19075296321 -0.000000001362 -3905.19075296356 -0.000000000350 -3905.19075296365 -0.000000000085 -3905.19075296364 0.000000000008 -3905.19075296364 -0.000000000003 -3905.19075296363 0.000000000011 -3905.19075296 13 3.898064677823e+03 -1.458268760566e+04 4.110084120787e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19036078797 -3905.19075985752 -0.000399069552 -3905.19076855065 -0.000008693123 -3905.19077620853 -0.000007657883 -3905.19077686786 -0.000000659333 -3905.19077705560 -0.000000187735 -3905.19077706355 -0.000000007949 -3905.19077706594 -0.000000002391 -3905.19077706643 -0.000000000497 -3905.19077706647 -0.000000000034 -3905.19077706648 -0.000000000013 -3905.19077706648 -0.000000000003 -3905.19077706645 0.000000000029 -3905.19077706644 0.000000000018 -3905.19077707 14 3.898067591571e+03 -1.458241113580e+04 4.109946832234e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19050360372 -3905.19077788218 -0.000274278460 -3905.19078619992 -0.000008317735 -3905.19078861361 -0.000002413695 -3905.19078892766 -0.000000314045 -3905.19078904168 -0.000000114021 -3905.19078904647 -0.000000004792 -3905.19078904773 -0.000000001258 -3905.19078904806 -0.000000000337 -3905.19078904814 -0.000000000076 -3905.19078904810 0.000000000036 -3905.19078904821 -0.000000000108 -3905.19078904817 0.000000000043 -3905.19078905 13 3.898064223545e+03 -1.458263720543e+04 4.110060573483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19018931895 -3905.19074602829 -0.000556709332 -3905.19076459845 -0.000018570165 -3905.19076745361 -0.000002855159 -3905.19076854421 -0.000001090603 -3905.19076875131 -0.000000207096 -3905.19076876004 -0.000000008728 -3905.19076876173 -0.000000001693 -3905.19076876199 -0.000000000264 -3905.19076876196 0.000000000035 -3905.19076876209 -0.000000000135 -3905.19076876203 0.000000000061 -3905.19076876206 -0.000000000030 -3905.19076876203 0.000000000037 -3905.19076876 14 3.898070823474e+03 -1.458387009896e+04 4.110669321354e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19035862347 -3905.19079365180 -0.000435028333 -3905.19080927043 -0.000015618630 -3905.19081107868 -0.000001808254 -3905.19081159411 -0.000000515431 -3905.19081167523 -0.000000081121 -3905.19081168188 -0.000000006644 -3905.19081168351 -0.000000001634 -3905.19081168397 -0.000000000458 -3905.19081168410 -0.000000000132 -3905.19081168410 0.000000000005 -3905.19081168411 -0.000000000010 -3905.19081168411 0.000000000001 -3905.19081168409 0.000000000018 -3905.19081168410 -0.000000000014 -3905.19081168 15 3.898074651609e+03 -1.458375417029e+04 4.110611059826e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19033840281 -3905.19076292988 -0.000424527067 -3905.19077418277 -0.000011252893 -3905.19077978819 -0.000005605420 -3905.19078046103 -0.000000672836 -3905.19078058646 -0.000000125432 -3905.19078059371 -0.000000007245 -3905.19078059509 -0.000000001381 -3905.19078059535 -0.000000000266 -3905.19078059539 -0.000000000038 -3905.19078059544 -0.000000000045 -3905.19078059542 0.000000000015 -3905.19078059545 -0.000000000035 -3905.19078059539 0.000000000060 -3905.19078060 14 3.898058217347e+03 -1.458317578380e+04 4.110333400794e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19055267270 -3905.19079774802 -0.000245075325 -3905.19080490104 -0.000007153016 -3905.19080773775 -0.000002836714 -3905.19080822976 -0.000000492009 -3905.19080837466 -0.000000144893 -3905.19080837979 -0.000000005130 -3905.19080838040 -0.000000000618 -3905.19080838059 -0.000000000189 -3905.19080838057 0.000000000018 -3905.19080838058 -0.000000000006 -3905.19080838054 0.000000000036 -3905.19080838054 0.000000000002 -3905.19080838 13 3.898075129853e+03 -1.458376438528e+04 4.110616407028e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19007731768 -3905.19071545478 -0.000638137102 -3905.19073897371 -0.000023518930 -3905.19074229789 -0.000003324182 -3905.19074335469 -0.000001056799 -3905.19074347412 -0.000000119425 -3905.19074348127 -0.000000007152 -3905.19074348269 -0.000000001417 -3905.19074348305 -0.000000000363 -3905.19074348300 0.000000000046 -3905.19074348303 -0.000000000024 -3905.19074348303 -0.000000000005 -3905.19074348305 -0.000000000020 -3905.19074348309 -0.000000000040 -3905.19074348 14 3.898056729223e+03 -1.458423015309e+04 4.110859072122e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19043898954 -3905.19078579735 -0.000346807813 -3905.19079625039 -0.000010453035 -3905.19079943824 -0.000003187852 -3905.19079980816 -0.000000369924 -3905.19079986962 -0.000000061454 -3905.19079987378 -0.000000004168 -3905.19079987480 -0.000000001016 -3905.19079987513 -0.000000000327 -3905.19079987508 0.000000000050 -3905.19079987516 -0.000000000079 -3905.19079987517 -0.000000000015 -3905.19079987517 0.000000000000 -3905.19079987516 0.000000000016 -3905.19079988 14 3.898076889265e+03 -1.458434386542e+04 4.110904070322e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18998110307 -3905.19072311959 -0.000742016518 -3905.19074932804 -0.000026208448 -3905.19075528971 -0.000005961675 -3905.19075632795 -0.000001038232 -3905.19075658223 -0.000000254283 -3905.19075659516 -0.000000012931 -3905.19075659723 -0.000000002075 -3905.19075659783 -0.000000000596 -3905.19075659802 -0.000000000193 -3905.19075659804 -0.000000000020 -3905.19075659802 0.000000000021 -3905.19075659801 0.000000000012 -3905.19075659802 -0.000000000010 -3905.19075660 14 3.898062453354e+03 -1.458404951531e+04 4.110768297419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19030838270 -3905.19075266639 -0.000444283685 -3905.19076583748 -0.000013171099 -3905.19077102791 -0.000005190424 -3905.19077161594 -0.000000588031 -3905.19077180397 -0.000000188029 -3905.19077181335 -0.000000009379 -3905.19077181568 -0.000000002335 -3905.19077181644 -0.000000000758 -3905.19077181668 -0.000000000246 -3905.19077181666 0.000000000027 -3905.19077181672 -0.000000000066 -3905.19077181668 0.000000000041 -3905.19077181669 -0.000000000013 -3905.19077182 14 3.898071741590e+03 -1.458360943610e+04 4.110541273691e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19028522614 -3905.19075223903 -0.000467012885 -3905.19076514118 -0.000012902150 -3905.19077227354 -0.000007132359 -3905.19077296318 -0.000000689646 -3905.19077317347 -0.000000210282 -3905.19077318025 -0.000000006781 -3905.19077318220 -0.000000001955 -3905.19077318252 -0.000000000320 -3905.19077318254 -0.000000000015 -3905.19077318262 -0.000000000081 -3905.19077318259 0.000000000032 -3905.19077318265 -0.000000000064 -3905.19077318270 -0.000000000045 -3905.19077318261 0.000000000091 -3905.19077318 15 3.898069266071e+03 -1.458367491503e+04 4.110575726989e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19007949630 -3905.19074923675 -0.000669740457 -3905.19077127159 -0.000022034837 -3905.19077733947 -0.000006067881 -3905.19077859690 -0.000001257427 -3905.19077884700 -0.000000250106 -3905.19077885826 -0.000000011252 -3905.19077886036 -0.000000002105 -3905.19077886105 -0.000000000689 -3905.19077886113 -0.000000000078 -3905.19077886128 -0.000000000156 -3905.19077886122 0.000000000060 -3905.19077886126 -0.000000000032 -3905.19077886134 -0.000000000083 -3905.19077886 14 3.898071121688e+03 -1.458415049944e+04 4.110811520237e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19020398789 -3905.19075675395 -0.000552766062 -3905.19077596646 -0.000019212509 -3905.19078082847 -0.000004862014 -3905.19078162429 -0.000000795813 -3905.19078185998 -0.000000235689 -3905.19078186966 -0.000000009687 -3905.19078187178 -0.000000002120 -3905.19078187239 -0.000000000607 -3905.19078187248 -0.000000000095 -3905.19078187251 -0.000000000028 -3905.19078187254 -0.000000000027 -3905.19078187250 0.000000000040 -3905.19078187251 -0.000000000007 -3905.19078187254 -0.000000000028 -3905.19078187 15 3.898067658992e+03 -1.458450112093e+04 4.110986789854e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19021621766 -3905.19077801438 -0.000561796727 -3905.19079093168 -0.000012917300 -3905.19080120223 -0.000010270547 -3905.19080195993 -0.000000757705 -3905.19080218900 -0.000000229066 -3905.19080219982 -0.000000010823 -3905.19080220385 -0.000000004029 -3905.19080220499 -0.000000001141 -3905.19080220535 -0.000000000360 -3905.19080220538 -0.000000000026 -3905.19080220536 0.000000000019 -3905.19080220537 -0.000000000013 -3905.19080220537 0.000000000003 -3905.19080221 14 3.898077793531e+03 -1.458465262436e+04 4.111057857771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19006314943 -3905.19073140020 -0.000668250771 -3905.19075213461 -0.000020734412 -3905.19076032627 -0.000008191658 -3905.19076144172 -0.000001115453 -3905.19076172435 -0.000000282621 -3905.19076174169 -0.000000017350 -3905.19076174552 -0.000000003826 -3905.19076174703 -0.000000001509 -3905.19076174735 -0.000000000319 -3905.19076174740 -0.000000000048 -3905.19076174742 -0.000000000026 -3905.19076174737 0.000000000054 -3905.19076174741 -0.000000000038 -3905.19076174742 -0.000000000013 -3905.19076175 15 3.898061819754e+03 -1.458339262027e+04 4.110440749792e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19034025334 -3905.19078531716 -0.000445063827 -3905.19079915801 -0.000013840848 -3905.19080484191 -0.000005683895 -3905.19080541815 -0.000000576249 -3905.19080565885 -0.000000240690 -3905.19080566973 -0.000000010882 -3905.19080567154 -0.000000001816 -3905.19080567200 -0.000000000457 -3905.19080567204 -0.000000000037 -3905.19080567213 -0.000000000092 -3905.19080567215 -0.000000000018 -3905.19080567207 0.000000000081 -3905.19080567212 -0.000000000055 -3905.19080567205 0.000000000068 -3905.19080567 15 3.898072931980e+03 -1.458400358161e+04 4.110736659157e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18991473887 -3905.19071910712 -0.000804368254 -3905.19074542076 -0.000026313634 -3905.19075332817 -0.000007907410 -3905.19075452018 -0.000001192012 -3905.19075472007 -0.000000199888 -3905.19075473808 -0.000000018014 -3905.19075474129 -0.000000003204 -3905.19075474236 -0.000000001071 -3905.19075474266 -0.000000000301 -3905.19075474267 -0.000000000012 -3905.19075474272 -0.000000000054 -3905.19075474271 0.000000000011 -3905.19075474271 0.000000000006 -3905.19075474 14 3.898061304689e+03 -1.458456751998e+04 4.111025272461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19026697364 -3905.19078549555 -0.000518521907 -3905.19079970911 -0.000014213566 -3905.19080451844 -0.000004809331 -3905.19080511429 -0.000000595849 -3905.19080522001 -0.000000105719 -3905.19080522998 -0.000000009964 -3905.19080523294 -0.000000002961 -3905.19080523399 -0.000000001050 -3905.19080523414 -0.000000000152 -3905.19080523412 0.000000000015 -3905.19080523421 -0.000000000082 -3905.19080523415 0.000000000052 -3905.19080523423 -0.000000000080 -3905.19080523416 0.000000000069 -3905.19080523 15 3.898073751729e+03 -1.458452686573e+04 4.110997163181e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18998601334 -3905.19072936259 -0.000743349249 -3905.19075536781 -0.000026005221 -3905.19076071932 -0.000005351509 -3905.19076156354 -0.000000844218 -3905.19076171414 -0.000000150600 -3905.19076172390 -0.000000009757 -3905.19076172568 -0.000000001782 -3905.19076172601 -0.000000000332 -3905.19076172611 -0.000000000101 -3905.19076172612 -0.000000000014 -3905.19076172612 0.000000000007 -3905.19076172620 -0.000000000085 -3905.19076172614 0.000000000065 -3905.19076173 14 3.898068227549e+03 -1.458418257224e+04 4.110830561765e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19036987448 -3905.19079327742 -0.000423402937 -3905.19080307741 -0.000009799994 -3905.19081059465 -0.000007517239 -3905.19081119234 -0.000000597691 -3905.19081134239 -0.000000150046 -3905.19081135179 -0.000000009407 -3905.19081135356 -0.000000001764 -3905.19081135374 -0.000000000185 -3905.19081135378 -0.000000000041 -3905.19081135373 0.000000000049 -3905.19081135385 -0.000000000117 -3905.19081135376 0.000000000087 -3905.19081135377 -0.000000000004 -3905.19081135 14 3.898071451449e+03 -1.458409068519e+04 4.110781421571e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.18998675586 -3905.19073917502 -0.000752419161 -3905.19076493169 -0.000025756667 -3905.19076978594 -0.000004854253 -3905.19077107292 -0.000001286973 -3905.19077131157 -0.000000238655 -3905.19077132222 -0.000000010655 -3905.19077132440 -0.000000002170 -3905.19077132504 -0.000000000642 -3905.19077132527 -0.000000000231 -3905.19077132524 0.000000000028 -3905.19077132527 -0.000000000025 -3905.19077132532 -0.000000000050 -3905.19077132529 0.000000000021 -3905.19077132531 -0.000000000014 -3905.19077133 15 3.898069883262e+03 -1.458485058248e+04 4.111160643895e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19034108081 -3905.19080101192 -0.000459931107 -3905.19081565424 -0.000014642328 -3905.19081789150 -0.000002237251 -3905.19081853800 -0.000000646505 -3905.19081870394 -0.000000165936 -3905.19081871123 -0.000000007293 -3905.19081871275 -0.000000001522 -3905.19081871324 -0.000000000490 -3905.19081871332 -0.000000000072 -3905.19081871338 -0.000000000068 -3905.19081871332 0.000000000063 -3905.19081871338 -0.000000000061 -3905.19081871333 0.000000000055 -3905.19081871 14 3.898073783792e+03 -1.458446401519e+04 4.110966415200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19012638100 -3905.19074989635 -0.000623515348 -3905.19077212739 -0.000022231037 -3905.19077492552 -0.000002798130 -3905.19077590617 -0.000000980654 -3905.19077610654 -0.000000200363 -3905.19077611471 -0.000000008176 -3905.19077611762 -0.000000002909 -3905.19077611830 -0.000000000682 -3905.19077611847 -0.000000000165 -3905.19077611841 0.000000000060 -3905.19077611853 -0.000000000123 -3905.19077611847 0.000000000062 -3905.19077611851 -0.000000000045 -3905.19077612 14 3.898067680613e+03 -1.458426395391e+04 4.110870661593e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 -3905.19029586894 -3905.19079967534 -0.000503806404 -3905.19081719683 -0.000017521491 -3905.19081941537 -0.000002218539 -3905.19082020046 -0.000000785094 -3905.19082033300 -0.000000132540 -3905.19082034002 -0.000000007015 -3905.19082034259 -0.000000002569 -3905.19082034316 -0.000000000573 -3905.19082034335 -0.000000000193 -3905.19082034335 0.000000000004 -3905.19082034338 -0.000000000035 -3905.19082034341 -0.000000000030 -3905.19082034336 0.000000000057 -3905.19082034 14 3.898070621258e+03 -1.458441967027e+04 4.110946241936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589020674 LenY= 8588576452 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 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 370.030 -53.008 380.708 -17.107 -31.329 265.585 PT460944.600S 2025-08-16T19:19:35.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 12 15 18 19 20 21 23 27 28 29 30 31 33 34 36 C C C C N C O C N C C C C N C C S C C C C C C Br -0.130802 0.805470 1.014681 -0.441176 0.232168 -0.973916 -0.242958 -0.287909 0.252137 0.182758 -0.360094 0.110405 -0.181654 0.356688 -0.777988 0.399697 0.232929 -1.162849 0.212421 0.600082 0.712335 0.564075 -0.142768 0.026268 1.00000 -57.25255 -19.77550 -14.96227 -14.96000 -14.93520 -10.80037 -10.76476 -10.76112 -10.75660 -10.75406 -10.74047 -10.73650 -10.73071 -10.72793 -10.72629 -10.69843 -10.69504 -10.69276 -10.69144 -10.68722 -10.68341 -10.67551 -10.67170 -9.11503 -8.38988 -6.94332 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0.56656 0.56904 0.58050 0.58378 0.58730 0.58977 0.59659 0.59769 0.60825 0.61139 0.61250 0.61839 0.62267 0.62409 0.62969 0.63123 0.63669 0.63895 0.64643 0.65296 0.65760 0.65881 0.66241 0.66750 0.67802 0.68696 0.69033 0.69334 0.69522 0.70126 0.70414 0.71136 0.71758 0.72419 0.72912 0.74240 0.74537 0.75042 0.75344 0.76214 0.77116 0.77921 0.78087 0.78808 0.79117 0.79551 0.80498 0.81392 0.82818 0.82948 0.83092 0.84531 0.85190 0.85702 0.86393 0.86775 0.88005 0.88338 0.88715 0.89084 0.90437 0.90663 0.91235 0.92020 0.93070 0.94330 0.95255 0.96354 0.96514 0.98192 0.98240 0.99659 1.00383 1.02116 1.02267 1.03392 1.04211 1.05249 1.06500 1.07497 1.07890 1.09017 1.09818 1.10959 1.12057 1.12335 1.13608 1.14381 1.15580 1.16151 1.18098 1.19968 1.20796 1.21415 1.22439 1.25175 1.25533 1.26881 1.28545 1.28653 1.30423 1.31225 1.32770 1.33903 1.35197 1.35447 1.37922 1.39535 1.40472 1.41464 1.42174 1.42731 1.43786 1.44189 1.45597 1.46627 1.47276 1.47779 1.48384 1.48568 1.49805 1.50297 1.51229 1.52730 1.53211 1.53897 1.54786 1.55562 1.56010 1.56903 1.57546 1.57946 1.59095 1.59379 1.60435 1.61352 1.61966 1.62457 1.62603 1.63535 1.64418 1.64898 1.66540 1.67296 1.68127 1.69085 1.70305 1.70735 1.71577 1.72322 1.73162 1.73967 1.74953 1.75768 1.76952 1.77326 1.78383 1.78760 1.80079 1.80879 1.81658 1.82249 1.83423 1.84529 1.85696 1.86769 1.87345 1.88205 1.89593 1.90018 1.91271 1.91533 1.92146 1.93518 1.94332 1.95194 1.97061 1.97705 1.98867 1.99207 1.99735 2.00752 2.01225 2.03053 2.04030 2.05635 2.06501 2.07560 2.08650 2.09512 2.10742 2.11522 2.12261 2.14159 2.15183 2.16109 2.17521 2.18229 2.19826 2.21312 2.22234 2.23573 2.26656 2.27449 2.27834 2.30960 2.31916 2.34500 2.35122 2.37128 2.38410 2.39842 2.41134 2.42520 2.44020 2.45403 2.45769 2.46605 2.47933 2.49143 2.49965 2.52186 2.52369 2.53736 2.54891 2.55039 2.57279 2.58972 2.59789 2.61669 2.63110 2.64721 2.65320 2.67000 2.67323 2.68347 2.69594 2.70821 2.71438 2.72155 2.72810 2.73936 2.74404 2.75777 2.77501 2.78382 2.79628 2.80621 2.81333 2.82594 2.82927 2.83904 2.85157 2.85625 2.86138 2.87143 2.89549 2.90294 2.91465 2.92449 2.93351 2.94939 2.95891 2.99561 3.01034 3.01881 3.04452 3.05749 3.07860 3.08993 3.11420 3.14323 3.16964 3.19292 3.21363 3.23645 3.25960 3.28144 3.29255 3.29608 3.31966 3.34258 3.38693 3.41033 3.42383 3.44771 3.47976 3.50137 3.52665 3.54863 3.59946 3.61397 3.63240 3.64085 3.66882 3.68920 3.71732 3.77170 3.78200 3.79119 3.83356 3.85924 3.89282 3.93529 3.95219 4.00995 4.03400 4.05184 4.06629 4.10727 4.14436 4.20022 4.21791 4.23120 4.25159 4.29173 4.30684 4.44324 4.57582 4.62186 4.64944 4.74400 4.78861 4.82215 4.92605 4.96881 5.02193 5.05016 5.24734 5.73252 6.82979 7.56123 7.68327 7.74245 8.08953 17.47287 17.56998 17.67981 23.54735 23.56906 23.72127 23.75080 23.76422 23.78997 23.80670 23.81816 23.83102 23.86505 23.89991 23.94675 23.98813 24.04035 24.10161 24.13290 24.17580 24.23149 35.55856 35.59764 35.62563 48.34268 50.02556 189.42123 290.70578 290.83825 290.926071020 .91842 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 C C C C N H H C O C N C H H C H H C C N C H C H H H S C C C C H C C H Br H -0.172427 0.875744 0.480905 -0.344703 -0.120875 0.378032 0.183534 -0.653575 -0.204768 -0.646275 0.509459 -0.209832 0.227138 0.231747 -0.894414 0.256854 0.231207 -0.511742 -0.023893 -0.005224 -1.215791 0.278169 0.154236 0.237247 0.244807 0.353804 0.142748 -0.937092 -0.765312 1.608265 0.844021 0.197803 0.310991 -0.419969 0.254456 -0.067745 0.192468 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 12 15 18 19 20 21 23 27 28 29 30 31 33 34 36 C C C C N C O C N C C C C N C C S C C C C C C Br 0.011107 0.875744 0.480905 -0.344703 0.257158 -0.653575 -0.204768 -0.646275 0.509459 0.249053 -0.406353 -0.511742 -0.023893 0.348581 -0.937622 0.636289 0.142748 -0.937092 -0.567509 1.608265 0.844021 0.565447 -0.227501 -0.067745 1.00000 -2.56521091e+00 -9.54381949e-01 1.52504036e+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'] -6.5201 -2.4258 3.8763 7.9638 -117.8750 -106.5310 -145.6813 12.0005 -11.4535 -17.9806 5.4874 16.8315 -22.3189 12.0005 -11.4535 -17.9806 -2.5624 -7.7525 -88.9311 -16.4788 -105.9367 16.2246 55.9331 -22.9106 5.1768 20.6090 -5171.4246 -2852.5183 -1509.5174 296.5280 583.0357 -135.4933 73.1384 923.5409 173.5167 -1366.5831 -1170.3614 -766.4337 -62.9596 192.2608 -23.0418