Gaussian 16 13-Aug-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 38 38 (5D, 7F) 6-311+G(d,p) 354.11609999999985 1 1 AuxInfo=1/0/N:32,33,15,29,23,12,21,28,1,2,30,3,18,10,4,19,8,27,35,11,20,5,9/CRV:1.3,2.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1/rA:38nC3C3C3C3NHHC3O1C3N2CHHCHHC3C3NCHCHHHCC3C3C3HC3C3HBrHHH/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;s18s23;s27;s27;s28;s28;s29;s30s32;s32;s30;s33;s29;s21;/rC:1.3048,-.7179,.6554;2.6398,-.7001,.277;2.9301,.638,.0087;1.8145,1.4127,.2224;.8189,.5615,.6151;-.1293,.8369,.8285;.6671,-1.5351,.9537;1.8484,2.8412,.0697;.9421,3.6289,.2144;4.2347,1.1165,-.4005;5.1699,.3068,-.7214;4.8391,-1.1278,-.7959;4.4881,-1.2987,-1.8209;5.769,-1.6841,-.6833;3.7832,-1.6686,.1979;3.4756,-2.6621,-.131;4.2305,-1.7794,1.1908;4.3494,2.5653,-.4859;3.2457,3.3732,-.3123;3.2614,4.6998,-.4739;4.3635,5.4328,-1.0874;3.9491,6.1148,-1.8322;5.3327,4.4849,-1.7811;6.2428,5.0275,-2.04;4.8882,4.0966,-2.7;2.3696,5.1618,-.3227;5.6797,3.2546,-.8964;6.5899,2.3239,-1.6;6.0705,3.5621,.4888;7.7421,1.8795,-1.0228;6.3568,2.0751,-2.6296;7.1582,2.9697,1.0904;8.0135,2.1766,.3255;7.3861,3.159,2.1311;8.9049,.7432,-1.9694;8.9119,1.7693,.7773;5.4557,4.2641,1.0415;4.8703,6.0442,-.3369; g16 Output=1Cation_NoSulfurBridge_1Br_TS1_IRC.log nprocshared=32 mem=64GB #p irc=(calcfc,maxpoints=500,lqa) 6-311+g(d,p) nosymm m062x scf=noinco 1/10=4,18=10,26=3,38=1,42=500,44=3,45=2,172=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=10,26=3,42=500,44=3,45=2/23(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=10,26=3,42=500,44=3,45=2/23(-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 38 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 12 12 12 12 1 12 12 1 79 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 78.9183361 1.0078250 1.0078250 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 1 0 0 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 38 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= 622 RedAO= T EigKep= 1.76D-06 NBF= 622 NBsUse= 616 1.00D-06 EigRej= 8.67D-07 NBFU= 616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.11609999999985 AuxInfo=1/0/N:32,33,15,29,23,12,21,28,1,2,30,3,18,10,4,19,8,27,35,11,20,5,9/CRV:1.3,2.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1/rA:38nC3C3C3C3NHHC3O1C3N2CHHCHHC3C3NCHCHHHCC3C3C3HC3C3HBrHHH/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;s18s23;s27;s27;s28;s28;s29;s30s32;s32;s30;s33;s29;s21;/rC:1.3048,-.7179,.6554;2.6398,-.7001,.277;2.9301,.638,.0087;1.8145,1.4127,.2224;.8189,.5615,.6151;-.1293,.8369,.8285;.6671,-1.5351,.9537;1.8484,2.8412,.0697;.9421,3.6289,.2144;4.2347,1.1165,-.4005;5.1699,.3068,-.7214;4.8391,-1.1278,-.7959;4.4881,-1.2987,-1.8209;5.769,-1.6841,-.6833;3.7832,-1.6686,.1979;3.4756,-2.6621,-.131;4.2305,-1.7794,1.1908;4.3494,2.5653,-.4859;3.2457,3.3732,-.3123;3.2614,4.6998,-.4739;4.3635,5.4328,-1.0874;3.9491,6.1149,-1.8322;5.3327,4.4849,-1.7811;6.2428,5.0275,-2.04;4.8882,4.0966,-2.7;2.3696,5.1618,-.3227;5.6797,3.2546,-.8964;6.5899,2.3239,-1.6;6.0705,3.5621,.4888;7.7421,1.8795,-1.0228;6.3568,2.0751,-2.6296;7.1582,2.9697,1.0904;8.0135,2.1766,.3255;7.3861,3.159,2.1311;8.9049,.7432,-1.9694;8.9119,1.7693,.7773;5.4557,4.2641,1.0415;4.8702,6.0442,-.3369; 0.000000 1.387737 0.000000 2.213121 1.395258 0.000000 2.233024 2.268946 1.374874 0.000000 1.369155 2.240960 2.197820 1.367397 0.000000 2.122269 3.214786 3.173510 2.115906 1.010189 0.000000 1.078713 2.246535 3.276651 3.246673 2.129270 2.505336 0.000000 3.647687 3.634643 2.455203 1.437101 2.560120 2.916177 4.618390 0.000000 4.384106 4.650474 3.597220 2.381781 3.095868 3.052851 5.223935 1.209453 0.000000 3.614456 2.510551 1.448673 2.516613 3.606555 4.542390 4.646848 2.981688 4.187117 0.000000 4.229004 2.900334 2.379012 3.656843 4.558749 5.546590 5.145297 4.252251 5.457716 1.277929 0.000000 3.842608 2.484105 2.722102 4.079108 4.583308 5.584249 4.542346 5.044473 6.231667 2.357611 1.474103 0.000000 4.074698 2.859328 3.086440 4.321470 4.781001 5.735942 4.728100 5.261360 6.403019 2.813370 2.061937 1.096898 0.000000 4.759711 3.417908 3.732401 5.103795 5.588586 6.590241 5.360179 6.034672 7.234200 3.205861 2.079484 1.089451 1.755978 0.000000 2.693587 1.500462 2.466579 3.656584 3.732875 4.688571 3.209181 4.909028 6.011308 2.884266 2.582744 1.547657 2.170161 2.172648 0.000000 3.018435 2.171266 3.347828 4.414543 4.243433 5.114627 3.214718 5.742401 6.790824 3.863553 3.468994 2.157682 2.395846 2.553673 1.090792 0.000000 3.158014 2.128368 2.988640 4.118738 4.177331 5.097459 3.579613 5.318008 6.404405 3.304292 2.981781 2.177577 3.060700 2.426572 1.094610 1.759609 0.000000 4.620744 3.764010 2.444137 2.873326 4.206124 4.977286 5.696098 2.576779 3.637497 1.455866 2.414466 3.738306 4.090542 4.484677 4.326037 5.311864 4.658512 0.000000 4.630348 4.160084 2.772013 2.485537 3.828133 4.373140 5.687145 1.543163 2.376856 2.465497 3.643174 4.799123 5.064232 5.664049 5.095992 6.042432 5.456920 1.378742 0.000000 5.869814 5.487203 4.103779 3.658381 4.927171 5.302357 6.902403 2.397197 2.645788 3.713832 4.795997 6.045905 6.269053 6.861929 6.424965 7.373013 6.759420 2.395745 1.336493 0.000000 7.086830 6.514980 5.123102 4.937035 6.260309 6.706527 8.147474 3.792212 4.081059 4.372460 5.201871 6.584188 6.772455 7.265589 7.240059 8.199413 7.564560 2.929870 2.468234 1.458818 0.000000 7.737340 7.253059 5.867162 5.557746 6.828371 7.181151 8.778118 4.329773 4.405789 5.207182 6.038007 7.370312 7.433135 8.090499 8.045582 8.952866 8.457913 3.817315 3.212733 2.078500 1.091653 0.000000 7.016399 6.194545 4.876009 5.082421 6.442782 7.067647 8.092516 4.274119 4.898269 3.802362 4.313488 5.719845 5.845118 6.281152 6.647105 7.566532 7.020580 2.515853 2.783751 2.458681 1.522821 2.138619 0.000000 8.041030 7.152305 5.868515 6.147816 7.510864 8.148182 9.116971 5.342461 5.927630 4.692125 5.017415 6.434672 6.568666 6.863722 7.476360 8.392370 7.798751 3.473134 3.834669 3.383591 2.145597 2.546926 1.090714 0.000000 6.875896 6.076662 4.809706 5.019085 6.328125 6.946243 7.929903 4.299699 4.927908 3.820382 4.284453 5.560735 5.481054 6.185431 6.546484 7.367181 7.077945 2.745409 2.986998 2.822278 2.158913 2.389190 1.092110 1.771193 0.000000 6.054818 5.898724 4.570437 3.829005 4.944329 5.125813 7.026857 2.410536 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3.642975 3.029939 4.185998 4.618066 4.087550 5.454631 6.294855 5.533453 3.502768 4.791032 5.322744 4.903529 5.742826 3.628810 3.632081 3.984103 6.334657 2.482072 1.363158 2.812563 0.000000 6.641865 5.474117 4.557267 5.404180 6.594462 7.453893 7.631950 5.310260 6.310456 3.223492 2.859539 3.990527 3.940617 4.273838 5.351085 6.081601 5.828694 2.977524 4.090719 4.595302 4.198232 4.769914 2.752413 3.012793 2.499597 5.545007 2.203113 1.084621 3.466635 2.130562 0.000000 6.931820 5.877540 4.948189 5.633264 6.797952 7.597724 7.902366 5.408595 6.312097 3.768851 3.785123 5.072062 5.815934 5.170541 5.805354 6.838975 5.579937 3.246204 4.175931 4.541497 4.315070 5.360219 3.724777 3.856403 4.559593 5.452836 2.492981 2.824621 1.376999 2.448551 3.909164 0.000000 7.313882 6.095399 5.320598 6.246733 7.379281 8.267540 8.254752 6.206077 7.219842 3.991208 3.560597 4.717282 5.395646 4.578275 5.718193 6.649369 5.541611 3.772911 4.956842 5.439397 5.091241 6.056749 4.117316 4.105843 4.754671 6.417554 2.846371 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6.496055 5.758212 4.538073 4.696821 5.948982 6.556133 7.521263 3.997721 4.632551 3.671170 4.341587 5.729580 6.330440 6.201154 6.221418 7.298493 6.168193 2.538225 2.740564 2.702089 2.662910 3.735448 2.833943 3.270826 3.787989 3.491617 2.196549 3.468186 1.084537 3.895563 4.368166 2.139221 3.378206 2.476860 5.775769 4.270710 0.000000 7.708560 7.130008 5.754170 5.576851 6.883216 7.312227 8.762303 4.422192 4.644144 4.968866 5.758001 7.186647 7.501056 7.788074 7.807353 8.819687 7.996916 3.520742 3.126313 2.101031 1.092608 1.757645 2.175022 2.412090 3.062216 2.651823 2.957968 4.288663 2.877987 5.105123 4.818649 4.089528 5.027561 4.554669 6.858836 5.987569 2.326289 0.000000 0.3548713 0.1630519 0.1215941 -19.74889 -14.93113 -14.92122 -14.87031 -10.77316 -10.74851 -10.74603 -10.73974 -10.73819 -10.73705 -10.73635 -10.72243 -10.72192 -10.70613 -10.70543 -10.70277 -10.70039 -10.69891 -10.67869 -10.66344 -10.66236 -10.65673 -9.13653 -6.96511 -6.95377 -6.95361 -2.99666 -2.99269 -2.99250 -2.98246 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1.70634 1.71771 1.72141 1.73881 1.74218 1.75000 1.76484 1.78306 1.78397 1.78845 1.79406 1.79873 1.80582 1.82960 1.83454 1.85129 1.85307 1.86584 1.87910 1.88579 1.88881 1.89360 1.89917 1.90676 1.91933 1.92369 1.93361 1.94257 1.95106 1.95733 1.97327 1.98145 1.98860 2.00220 2.00793 2.03220 2.03961 2.04429 2.07653 2.09282 2.09648 2.11295 2.11736 2.12954 2.14218 2.14468 2.15348 2.16707 2.18948 2.19604 2.22451 2.23520 2.24387 2.26147 2.28341 2.29540 2.30382 2.31111 2.34110 2.35558 2.36259 2.37399 2.38037 2.38456 2.39806 2.41241 2.41667 2.42660 2.45125 2.45942 2.46510 2.48131 2.49405 2.50316 2.51315 2.53379 2.56240 2.57108 2.58167 2.58667 2.60127 2.60776 2.61766 2.62116 2.63676 2.65140 2.65346 2.65922 2.67423 2.69683 2.70296 2.70911 2.71581 2.72963 2.73259 2.74281 2.75156 2.76026 2.77433 2.78173 2.79004 2.79861 2.80702 2.81872 2.82871 2.83641 2.84863 2.85305 2.86158 2.87230 2.88265 2.90353 2.91364 2.93574 2.93904 2.94740 2.97104 2.97263 3.00410 3.03334 3.03486 3.05063 3.05805 3.07880 3.09024 3.11612 3.14393 3.15775 3.19151 3.23035 3.24329 3.27073 3.27947 3.30189 3.30964 3.31241 3.33751 3.39549 3.40958 3.45350 3.46034 3.48278 3.49663 3.53426 3.56201 3.60320 3.63139 3.65968 3.66600 3.68037 3.69032 3.69682 3.71176 3.77582 3.79523 3.85442 3.89780 3.91387 3.94854 3.96762 3.99128 4.01693 4.04612 4.06742 4.10166 4.12187 4.15873 4.19310 4.22922 4.23600 4.27243 4.28981 4.34877 4.42775 4.50241 4.60393 4.65070 4.68864 4.78366 4.86277 4.97020 5.01965 5.06927 5.07901 5.28801 5.76715 6.82467 7.57056 7.65722 7.72894 23.55342 23.60284 23.74186 23.80344 23.81555 23.82310 23.84979 23.86749 23.87690 23.92205 23.94091 23.95221 23.97990 24.03237 24.06228 24.07998 24.11764 24.13644 35.61745 35.64246 35.70142 48.33540 50.05490 290.71533 290.80971 290.912821020 .91475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 C C C C H C C H Br H H H -0.191053 0.903398 1.162288 -0.544951 -0.128486 0.363548 0.175941 -0.818578 -0.252228 -0.374944 0.177724 -0.290532 0.215173 0.203691 -0.806989 0.217757 0.232489 -0.308485 0.298774 -0.305836 -0.361460 0.228137 -0.324301 0.229417 0.224706 0.361834 0.239119 0.150583 -0.761251 0.607221 0.222848 -0.430699 -0.225763 0.196595 0.046113 0.230487 0.219505 0.218206 1.00000 23.3791 10.9979 -1.0155 25.8567 7.5920 -77.3988 -131.3246 67.9569 -6.9519 -9.3402 74.6358 -10.3550 -64.2808 67.9569 -6.9519 -9.3402 -1017.8483 -472.9311 185.9408 -352.2133 136.6141 58.4873 -614.0200 -221.7433 13.2919 -22.9020 -17612.5757 -4440.5426 -1051.6428 -1365.9805 1663.7561 -2330.2109 139.4614 1470.8674 415.0840 -3555.1228 -3917.5000 -1049.1011 166.9787 321.5775 -1060.1961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.11609999999985 AuxInfo=1/0/N:32,33,15,29,23,21,12,1,2,30,3,18,4,19,10,8,28,27,35,20,5,11,9/CRV:1.3,2.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1/rA:38nC3C3C3C3NHHC3O1C3NCHHCHHC3C3NCHCHHHCCC3C3HC3C3HBrHHH/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;s18s23;s11s27;s27;s28;s28;s29;s30s32;s32;s30;s33;s29;s21;/rC:-3.5592,-2.6176,.6836;-2.1943,-2.3796,.7137;-2.0908,-.9963,.8232;-3.3197,-.3849,.8021;-4.2186,-1.4087,.7321;-5.2242,-1.2987,.6954;-4.1215,-3.5374,.6243;-3.4401,1.0655,.5957;-4.4586,1.6961,.4866;-.8973,-.2699,.6249;.2097,-.8449,.2158;.1858,-2.2842,-.1437;-.0081,-2.3332,-1.2229;1.1746,-2.7016,.038;-.8765,-3.1124,.6399;-.9556,-4.0838,.1503;-.5092,-3.2903,1.6555;-.8866,1.1164,.5618;-2.0773,1.7782,.4055;-2.0922,3.0242,-.0451;-.8329,3.6902,-.409;-1.0561,4.4233,-1.184;.2199,2.6901,-.9301;1.1364,3.2383,-1.1547;-.1486,2.2409,-1.857;-2.9893,3.4749,-.1902;.4765,1.5744,.1106;1.0563,.2174,-.4542;1.2938,2.0941,1.2693;2.5246,.0144,-.245;.8228,.1418,-1.523;2.5365,1.6831,1.5201;3.2071,.6889,.6797;3.0934,2.1013,2.3489;3.3581,-1.2512,-1.3808;4.2679,.5151,.8142;.8243,2.8425,1.8985;-.4506,4.233,.461; 0.000000 1.385852 0.000000 2.191934 1.391536 0.000000 2.248640 2.292016 1.372784 0.000000 1.377843 2.245181 2.169383 1.364271 0.000000 2.124111 3.217012 3.150593 2.115061 1.012257 0.000000 1.079722 2.250038 3.258994 3.257781 2.133643 2.496636 0.000000 3.686036 3.665325 2.474510 1.469914 2.597396 2.963468 4.653179 0.000000 4.410788 4.667933 3.601164 2.393088 3.123711 3.098075 5.246151 1.202848 0.000000 3.549787 2.478104 1.411140 2.431622 3.512793 4.448094 4.590465 2.872275 4.070245 0.000000 4.191148 2.895206 2.384097 3.607230 4.493807 5.473848 5.116203 4.137028 5.321907 1.312796 0.000000 3.849729 2.531593 2.788615 4.097613 4.575149 5.562646 4.551139 4.991397 6.148949 2.412730 1.483691 0.000000 4.040546 2.920979 3.211141 4.343207 4.733396 5.653124 4.667185 5.161099 6.242097 2.908971 2.081365 1.097494 0.000000 4.778417 3.451087 3.766669 5.113756 5.589326 6.583742 5.393635 5.983150 7.160590 3.248192 2.100018 1.088653 1.767580 0.000000 2.728312 1.509618 2.446632 3.665354 3.752411 4.711168 3.272736 4.901886 5.997980 2.842603 2.549699 1.558337 2.198042 2.176752 0.000000 3.035304 2.180833 3.357712 4.438000 4.259309 5.125928 3.247490 5.734639 6.766865 3.843735 3.442690 2.151165 2.418262 2.541787 1.090676 0.000000 3.271045 2.134417 2.908048 4.131435 4.260605 5.207658 3.764673 5.355956 6.467448 3.214917 2.927333 2.175389 3.074406 2.407917 1.094452 1.759022 0.000000 4.593510 3.735650 2.445735 2.869103 4.184232 4.966425 5.668038 2.554272 3.619537 1.387737 2.273367 3.634769 3.981971 4.370365 4.229481 5.216848 4.556040 0.000000 4.647173 4.170841 2.805735 2.525825 3.853371 4.410684 5.699351 1.549645 2.384098 2.373842 3.485255 4.682524 4.882265 5.547870 5.041271 5.973765 5.450784 1.371217 0.000000 5.874731 5.457765 4.113138 3.721048 4.977575 5.389287 6.900793 2.462494 2.765165 3.567604 4.509673 5.777373 5.867890 6.592762 6.293228 7.200919 6.728379 2.337048 1.325070 0.000000 6.958051 6.321099 5.006323 4.925165 6.226091 6.737345 8.007578 3.833541 4.233699 4.093324 4.695184 6.066415 6.133809 6.714567 6.883098 7.795017 7.286585 2.751332 2.422326 1.470356 0.000000 7.702424 7.153773 5.871208 5.673378 6.905461 7.324322 8.720095 4.486172 4.669620 5.032256 5.596101 6.900379 6.837390 7.565352 7.755362 8.611672 8.237841 3.743329 3.250547 2.080430 1.089966 0.000000 6.712422 5.850810 4.690640 4.998457 6.266038 6.941904 7.748914 4.285179 4.988272 3.525257 3.716121 5.036171 5.036938 5.560518 6.110278 6.959450 6.556052 2.434425 2.809317 2.498135 1.542747 2.167206 0.000000 7.727806 6.793021 5.679605 6.067384 7.336933 8.028910 8.759031 5.359944 6.031210 4.428334 4.405675 5.694195 5.688210 6.058628 6.899532 7.726061 7.295751 3.397225 3.859227 3.420651 2.153645 2.492406 1.091300 0.000000 6.456925 5.669474 4.629792 4.901202 6.048826 6.693639 7.438444 4.269826 4.936080 3.608983 3.734672 4.850169 4.620001 5.456303 5.951692 6.684499 6.562200 2.767651 3.008807 2.770219 2.159949 2.457476 1.093972 1.771775 0.000000 6.181117 5.976956 4.671752 3.998942 5.119711 5.344682 7.149679 2.574107 2.404369 4.366246 5.390651 6.576478 6.609650 7.452494 6.967411 7.834860 7.438090 3.247999 2.016278 1.014321 2.178142 2.371566 3.385568 4.243482 3.517140 0.000000 5.847020 4.809444 3.702259 4.327585 5.597244 6.410463 6.894628 3.979183 4.950854 2.356501 2.436256 3.877862 4.157123 4.333241 4.906776 5.836685 5.198431 1.507067 2.578797 2.953729 2.541850 3.484431 1.547101 2.192021 2.169424 3.964070 0.000000 5.534817 4.321394 3.606726 4.592420 5.645878 6.562334 6.486219 4.694573 5.786639 2.284349 1.514627 2.666841 2.868621 2.962567 4.002489 4.786720 4.382371 2.369602 3.604778 4.237784 3.953672 4.762876 2.653373 3.102140 2.741298 5.200742 1.580047 0.000000 6.789322 5.699958 4.604841 5.258142 6.553264 7.370521 7.839366 4.890953 5.819009 3.287026 3.305006 4.732231 5.244653 4.952726 5.675725 6.669177 5.691427 2.492068 3.494272 3.749379 3.144300 4.118968 2.519019 2.685046 3.446118 4.730877 1.510211 2.559056 0.000000 6.693428 5.377545 4.843942 5.950756 6.960639 7.915288 7.585599 6.114638 7.219934 3.542123 2.511865 3.280832 3.589086 3.046184 4.703949 5.390971 4.872038 3.674374 4.971023 5.514865 4.981046 5.756883 3.597247 3.626059 3.834332 6.510030 2.598964 1.496927 2.851843 0.000000 5.628943 4.523620 3.910053 4.779509 5.736294 6.600144 6.526386 4.849129 5.860585 2.782353 2.091167 2.862471 2.627930 3.262779 4.260939 4.880380 4.863769 2.866663 3.847986 4.357674 4.070996 4.687875 2.684877 3.134023 2.336981 5.236152 2.200098 1.096613 3.439434 2.132018 0.000000 7.506928 6.287808 5.392267 6.252022 7.470790 8.354659 8.507983 6.079163 7.071088 4.050523 3.675104 4.902454 5.489027 4.824657 5.951482 6.879523 5.833513 3.599613 4.747501 5.066982 4.370698 5.265809 3.519159 3.396172 4.350468 6.055622 2.498530 2.870077 1.332792 2.429064 3.817441 0.000000 7.530949 6.212186 5.561220 6.615639 7.716438 8.662373 8.460045 6.658346 7.733936 4.215196 3.398822 4.318046 4.805164 4.004758 5.579121 6.354982 5.531438 4.117566 5.402406 5.836243 5.149205 5.966108 3.939479 3.761987 4.483819 6.849326 2.926459 2.476656 2.445991 1.332596 3.291781 1.464358 0.000000 8.324578 7.121230 6.228814 7.049942 8.270445 9.136554 9.317948 6.843481 7.788785 4.951792 4.641771 5.822382 6.483900 5.664800 6.772227 7.712510 6.521456 4.472573 5.533272 5.785679 5.054325 5.923857 4.399474 4.171085 5.312248 6.732971 3.483697 3.944119 2.098642 3.377407 4.897586 1.082502 2.189502 0.000000 7.347003 6.040682 5.883300 7.078796 7.867415 8.830016 8.074175 7.449132 8.560036 4.805668 3.553445 3.558297 3.539345 2.980685 5.047739 5.382930 5.322910 5.234159 6.473926 7.054748 6.551813 7.191961 5.058197 5.014277 4.971829 8.002683 4.302542 2.883368 4.740821 1.893831 2.896328 4.207185 2.834150 5.021920 0.000000 8.431752 7.081607 6.535812 7.640809 8.702232 9.664565 9.318839 7.730712 8.812125 5.227920 4.321658 5.041571 5.526835 4.529674 6.297119 6.991042 6.165203 5.195546 6.482571 6.890973 6.131514 6.900181 4.915231 4.593369 5.442392 7.901642 3.999014 3.465798 3.397916 2.100410 4.179751 2.204594 1.083360 2.500164 2.960617 0.000000 7.106583 6.147000 4.938585 5.365696 6.698094 7.428394 8.172370 4.800005 5.587202 3.777914 4.099516 5.555279 6.101052 5.858429 6.319561 7.361842 6.280812 2.773663 3.432324 3.509550 2.964673 3.941710 2.896416 3.094499 3.925843 4.393864 2.219401 3.532684 1.084596 3.934881 4.358855 2.102150 3.435228 2.429202 5.825108 4.295434 0.000000 7.526191 6.843322 5.492407 5.447288 6.789742 7.310357 8.595461 4.357554 4.743461 4.527981 5.126587 6.576093 6.793094 7.135127 7.359914 8.337896 7.617819 3.148608 2.945375 2.100543 1.094342 1.763205 2.182951 2.473542 3.071274 2.728278 2.837391 4.385641 2.875985 5.210289 4.721805 4.067843 5.097813 4.546305 6.926435 6.017692 2.371838 0.000000 0.3583053 0.1755425 0.1292141 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= 637 637 637 637 637 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 622 RedAO= T EigKep= 1.13D-06 NBF= 622 NBsUse= 617 1.00D-06 EigRej= 5.38D-07 NBFU= 617 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= 642 642 642 642 642 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -3507.73687701551 -3507.94042376964 -0.203546754135 -3508.03934382906 -0.098920059423 -3508.13289502391 -0.093551194841 -3508.16426902772 -0.031374003815 -3508.16509358990 -0.000824562179 -3508.16520310569 -0.000109515790 -3508.16521671090 -0.000013605209 -3508.16522059072 -0.000003879823 -3508.16522167392 -0.000001083199 -3508.16522199827 -0.000000324349 -3508.16522205856 -0.000000060290 -3508.16522207561 -0.000000017049 -3508.16522207873 -0.000000003125 -3508.16522207943 -0.000000000697 -3508.16522207955 -0.000000000118 -3508.16522207960 -0.000000000055 -3508.16522207960 0.000000000000 -3508.16522207961 -0.000000000002 -3508.16522208 19 3.501462599867e+03 -1.299408444071e+04 3.638191138863e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11738 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= 830000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Raff kept on since 81.66% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 4.86D-14 1.00D-09 XBig12= 2.11D-01 1.59D-01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.86D-14 1.00D-09 XBig12= 2.13D-02 3.38D-02. 111 vectors produced by pass 2 Test12= 4.86D-14 1.00D-09 XBig12= 5.05D-04 3.57D-03. 111 vectors produced by pass 3 Test12= 4.86D-14 1.00D-09 XBig12= 4.66D-06 3.22D-04. 111 vectors produced by pass 4 Test12= 4.86D-14 1.00D-09 XBig12= 4.84D-08 2.02D-05. 111 vectors produced by pass 5 Test12= 4.86D-14 1.00D-09 XBig12= 2.66D-10 1.22D-06. 107 vectors produced by pass 6 Test12= 4.86D-14 1.00D-09 XBig12= 1.19D-12 6.48D-08. 28 vectors produced by pass 7 Test12= 4.86D-14 1.00D-09 XBig12= 4.54D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 801 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 403.301 -64.668 377.455 -18.082 17.134 248.619 9.19804680e+00 4.32690816e+00 -3.99521037e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 6 6 6 6 1 6 6 1 35 1 1 1 0.000001175 -0.000001056 0.000002751 0.000002711 0.000001997 0.000003301 -0.000002331 -0.000000518 0.000001076 0.000003735 0.000001437 0.000004593 -0.000000457 -0.000001951 0.000002788 0.000002296 -0.000001640 0.000004768 0.000001925 -0.000001222 0.000002294 0.000001393 -0.000005397 0.000003683 -0.000000897 0.000000731 0.000001217 -0.000003368 0.000002304 0.000007557 -0.000006991 -0.000006532 -0.000017333 -0.000007128 0.000003985 0.000001951 0.000004450 -0.000005345 -0.000002173 0.000002437 0.000004179 0.000002683 0.000003104 0.000002345 0.000002102 -0.000003315 0.000003105 -0.000006604 0.000002472 -0.000009499 -0.000002679 -0.000046749 -0.000005725 0.000000594 0.000022244 -0.000013476 0.000008766 -0.000000259 -0.000002247 0.000000436 0.000000157 -0.000001588 -0.000001220 -0.000002214 0.000001132 0.000003654 -0.000000807 0.000007474 -0.000001645 -0.000002219 0.000001603 -0.000001016 -0.000003458 -0.000000948 0.000001923 0.000000220 -0.000001133 0.000000878 0.000005275 -0.000011521 -0.000053170 0.000034644 0.000017072 -0.000005216 0.000014366 0.000017284 0.000053140 -0.000017652 0.000009354 -0.000018501 -0.000005956 -0.000005019 0.000000765 0.000008971 -0.000012668 -0.000004077 -0.000012665 0.000008649 0.000006416 0.000000895 -0.000001603 -0.000002063 -0.000002037 0.000000964 -0.000002998 0.000002760 0.000002344 -0.000004248 0.000004755 0.000003593 0.000003664 -0.000001480 -0.000000465 0.000001941 0.000053170 0.000010822 (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 -3508.16440392568 -3508.16518896428 -0.000785038597 -3508.16523218508 -0.000043220800 -3508.16524366954 -0.000011484463 -3508.16524991942 -0.000006249879 -3508.16525172269 -0.000001803270 -3508.16525224071 -0.000000518015 -3508.16525240888 -0.000000168171 -3508.16525242079 -0.000000011912 -3508.16525242271 -0.000000001922 -3508.16525242312 -0.000000000407 -3508.16525242316 -0.000000000041 -3508.16525242317 -0.000000000015 -3508.16525242316 0.000000000014 -3508.16525242 14 3.501457765865e+03 -1.299468865897e+04 3.638496424658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16445991911 -3508.16528228959 -0.000822370474 -3508.16532882138 -0.000046531794 -3508.16534070902 -0.000011887639 -3508.16534727794 -0.000006568922 -3508.16534913131 -0.000001853371 -3508.16534965247 -0.000000521161 -3508.16534979211 -0.000000139637 -3508.16534980315 -0.000000011039 -3508.16534980475 -0.000000001595 -3508.16534980511 -0.000000000360 -3508.16534980515 -0.000000000046 -3508.16534980516 -0.000000000011 -3508.16534980514 0.000000000026 -3508.16534981 14 3.501452026221e+03 -1.299532857497e+04 3.638819858907e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16457913866 -3508.16545278673 -0.000873648072 -3508.16550278387 -0.000049997137 -3508.16551577184 -0.000012987968 -3508.16552285539 -0.000007083549 -3508.16552478009 -0.000001924703 -3508.16552531102 -0.000000530931 -3508.16552544507 -0.000000134052 -3508.16552545906 -0.000000013983 -3508.16552546046 -0.000000001407 -3508.16552546093 -0.000000000467 -3508.16552546094 -0.000000000007 -3508.16552546092 0.000000000021 -3508.16552546093 -0.000000000018 -3508.16552546 14 3.501445751244e+03 -1.299606108516e+04 3.639189412136e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16479087978 -3508.16571235253 -0.000921472751 -3508.16576421725 -0.000051864725 -3508.16577818879 -0.000013971539 -3508.16578557209 -0.000007383300 -3508.16578749003 -0.000001917939 -3508.16578801793 -0.000000527902 -3508.16578815283 -0.000000134891 -3508.16578816760 -0.000000014776 -3508.16578816898 -0.000000001383 -3508.16578816936 -0.000000000377 -3508.16578816941 -0.000000000054 -3508.16578816944 -0.000000000029 -3508.16578816945 -0.000000000011 -3508.16578817 14 3.501438567863e+03 -1.299684211629e+04 3.639583412152e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16510275863 -3508.16606627191 -0.000963513277 -3508.16611852051 -0.000052248603 -3508.16613347191 -0.000014951393 -3508.16614092492 -0.000007453016 -3508.16614276018 -0.000001835257 -3508.16614326263 -0.000000502448 -3508.16614339094 -0.000000128318 -3508.16614340508 -0.000000014132 -3508.16614340633 -0.000000001255 -3508.16614340669 -0.000000000357 -3508.16614340669 -0.000000000005 -3508.16614340671 -0.000000000016 -3508.16614340670 0.000000000007 -3508.16614341 14 3.501430755638e+03 -1.299767174918e+04 3.640001709867e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16551528406 -3508.16651609720 -0.001000813139 -3508.16656768600 -0.000051588799 -3508.16658374279 -0.000016056796 -3508.16659106055 -0.000007317753 -3508.16659276742 -0.000001706873 -3508.16659322746 -0.000000460043 -3508.16659334490 -0.000000117433 -3508.16659335796 -0.000000013060 -3508.16659335919 -0.000000001233 -3508.16659335948 -0.000000000286 -3508.16659335951 -0.000000000037 -3508.16659335954 -0.000000000025 -3508.16659335950 0.000000000033 -3508.16659336 14 3.501422589200e+03 -1.299855201819e+04 3.640445162411e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16602506602 -3508.16710674327 -0.001081677251 -3508.16715731269 -0.000050569426 -3508.16717459140 -0.000017278710 -3508.16718166780 -0.000007076398 -3508.16718322514 -0.000001557338 -3508.16718363659 -0.000000411446 -3508.16718374189 -0.000000105302 -3508.16718375392 -0.000000012036 -3508.16718375506 -0.000000001131 -3508.16718375539 -0.000000000330 -3508.16718375537 0.000000000019 -3508.16718375537 0.000000000002 -3508.16718375535 0.000000000015 -3508.16718375540 -0.000000000049 -3508.16718376 15 3.501413372127e+03 -1.299948484000e+04 3.640915453165e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16661504986 -3508.16774512666 -0.001130076798 -3508.16779476131 -0.000049634657 -3508.16781396471 -0.000019203395 -3508.16782066563 -0.000006700924 -3508.16782204558 -0.000001379944 -3508.16782239447 -0.000000348898 -3508.16782248338 -0.000000088909 -3508.16782249478 -0.000000011400 -3508.16782249599 -0.000000001209 -3508.16782249619 -0.000000000202 -3508.16782249623 -0.000000000038 -3508.16782249628 -0.000000000053 -3508.16782249626 0.000000000027 -3508.16782249623 0.000000000031 -3508.16782250 15 3.501404806738e+03 -1.300046062584e+04 3.641406348960e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16731249305 -3508.16847791360 -0.001165420554 -3508.16852637496 -0.000048461361 -3508.16854771164 -0.000021336676 -3508.16855414546 -0.000006433825 -3508.16855544629 -0.000001300824 -3508.16855575654 -0.000000310255 -3508.16855583631 -0.000000079766 -3508.16855584693 -0.000000010619 -3508.16855584798 -0.000000001055 -3508.16855584825 -0.000000000267 -3508.16855584825 0.000000000002 -3508.16855584820 0.000000000051 -3508.16855584825 -0.000000000048 -3508.16855585 14 3.501396603359e+03 -1.300149482206e+04 3.641926020840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16809994147 -3508.16930612347 -0.001206181997 -3508.16935385900 -0.000047735529 -3508.16937765155 -0.000023792550 -3508.16938385148 -0.000006199937 -3508.16938508781 -0.000001236332 -3508.16938536478 -0.000000276968 -3508.16938543573 -0.000000070947 -3508.16938544555 -0.000000009819 -3508.16938544662 -0.000000001071 -3508.16938544687 -0.000000000251 -3508.16938544692 -0.000000000053 -3508.16938544689 0.000000000034 -3508.16938544691 -0.000000000024 -3508.16938545 14 3.501388289973e+03 -1.300257052133e+04 3.642466505461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16897676653 -3508.17023180080 -0.001255034268 -3508.17027908631 -0.000047285517 -3508.17030586405 -0.000026777737 -3508.17031187429 -0.000006010237 -3508.17031306686 -0.000001192568 -3508.17031331524 -0.000000248379 -3508.17031337832 -0.000000063082 -3508.17031338752 -0.000000009202 -3508.17031338851 -0.000000000988 -3508.17031338874 -0.000000000230 -3508.17031338874 -0.000000000005 -3508.17031338872 0.000000000024 -3508.17031338881 -0.000000000085 -3508.17031339 14 3.501380199092e+03 -1.300368393482e+04 3.643025834757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16994672246 -3508.17125529687 -0.001308574415 -3508.17130219986 -0.000046902985 -3508.17133225406 -0.000030054203 -3508.17133806723 -0.000005813165 -3508.17133921908 -0.000001151852 -3508.17133944062 -0.000000221543 -3508.17133949559 -0.000000054973 -3508.17133950408 -0.000000008482 -3508.17133950500 -0.000000000930 -3508.17133950520 -0.000000000199 -3508.17133950529 -0.000000000091 -3508.17133950523 0.000000000067 -3508.17133950528 -0.000000000051 -3508.17133951 14 3.501372329586e+03 -1.300482872123e+04 3.643601037778e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17100942184 -3508.17236976009 -0.001360338249 -3508.17241577640 -0.000046016304 -3508.17244916694 -0.000033390546 -3508.17245470965 -0.000005542710 -3508.17245581212 -0.000001102463 -3508.17245600717 -0.000000195053 -3508.17245605318 -0.000000046009 -3508.17245606074 -0.000000007565 -3508.17245606163 -0.000000000885 -3508.17245606178 -0.000000000151 -3508.17245606183 -0.000000000047 -3508.17245606180 0.000000000022 -3508.17245606177 0.000000000037 -3508.17245606 14 3.501365218561e+03 -1.300600588178e+04 3.644192410149e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17215549672 -3508.17355435198 -0.001398855258 -3508.17359851354 -0.000044161556 -3508.17363462742 -0.000036113886 -3508.17363976278 -0.000005135355 -3508.17364079337 -0.000001030592 -3508.17364096124 -0.000000167875 -3508.17364099823 -0.000000036986 -3508.17364100419 -0.000000005959 -3508.17364100500 -0.000000000809 -3508.17364100507 -0.000000000071 -3508.17364100510 -0.000000000033 -3508.17364100509 0.000000000015 -3508.17364100509 0.000000000000 -3508.17364101 14 3.501359308477e+03 -1.300722112724e+04 3.644802642864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17336115762 -3508.17476964559 -0.001408487977 -3508.17481049304 -0.000040847445 -3508.17484827820 -0.000037785164 -3508.17485284340 -0.000004565194 -3508.17485378192 -0.000000938528 -3508.17485392218 -0.000000140262 -3508.17485395228 -0.000000030097 -3508.17485395662 -0.000000004340 -3508.17485395703 -0.000000000413 -3508.17485395712 -0.000000000083 -3508.17485395715 -0.000000000029 -3508.17485395718 -0.000000000031 -3508.17485395716 0.000000000014 -3508.17485396 14 3.501355605287e+03 -1.300849381095e+04 3.645440728317e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17458585110 -3508.17596007291 -0.001374221810 -3508.17599646463 -0.000036391723 -3508.17603391149 -0.000037446855 -3508.17603780517 -0.000003893684 -3508.17603863939 -0.000000834218 -3508.17603875149 -0.000000112101 -3508.17603877870 -0.000000027208 -3508.17603878282 -0.000000004125 -3508.17603878343 -0.000000000609 -3508.17603878352 -0.000000000089 -3508.17603878351 0.000000000012 -3508.17603878353 -0.000000000025 -3508.17603878 13 3.501354812960e+03 -1.300984922184e+04 3.646118746000e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17578916416 -3508.17706443159 -0.001275267429 -3508.17709508519 -0.000030653599 -3508.17712995013 -0.000034864934 -3508.17713310444 -0.000003154314 -3508.17713383445 -0.000000730008 -3508.17713392099 -0.000000086541 -3508.17713394773 -0.000000026744 -3508.17713395167 -0.000000003935 -3508.17713395230 -0.000000000636 -3508.17713395237 -0.000000000065 -3508.17713395244 -0.000000000075 -3508.17713395239 0.000000000055 -3508.17713395 13 3.501358211362e+03 -1.301132616368e+04 3.646854963540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17693979667 -3508.17803502016 -0.001095223490 -3508.17805939793 -0.000024377768 -3508.17808797953 -0.000028581600 -3508.17809038627 -0.000002406738 -3508.17809099568 -0.000000609416 -3508.17809105960 -0.000000063917 -3508.17809108191 -0.000000022308 -3508.17809108491 -0.000000002998 -3508.17809108538 -0.000000000473 -3508.17809108546 -0.000000000075 -3508.17809108544 0.000000000011 -3508.17809108550 -0.000000000055 -3508.17809109 13 3.501365880625e+03 -1.301295049241e+04 3.647661988921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17801551901 -3508.17885600955 -0.000840490538 -3508.17887334615 -0.000017336598 -3508.17889416547 -0.000020819325 -3508.17889584142 -0.000001675951 -3508.17889630773 -0.000000466302 -3508.17889634820 -0.000000040477 -3508.17889636240 -0.000000014199 -3508.17889636432 -0.000000001913 -3508.17889636464 -0.000000000327 -3508.17889636470 -0.000000000055 -3508.17889636472 -0.000000000025 -3508.17889636469 0.000000000038 -3508.17889636 13 3.501379044853e+03 -1.301473543471e+04 3.648545060679e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17891725539 -3508.17954349429 -0.000626238899 -3508.17955785874 -0.000014364458 -3508.17956915520 -0.000011296453 -3508.17957042707 -0.000001271871 -3508.17957069712 -0.000000270053 -3508.17957071827 -0.000000021153 -3508.17957072539 -0.000000007120 -3508.17957072643 -0.000000001040 -3508.17957072665 -0.000000000213 -3508.17957072664 0.000000000004 -3508.17957072663 0.000000000009 -3508.17957072669 -0.000000000058 -3508.17957073 13 3.501392811317e+03 -1.301655260246e+04 3.649443542211e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17959594908 -3508.18011373591 -0.000517786835 -3508.18012605233 -0.000012316423 -3508.18013628655 -0.000010234211 -3508.18013731480 -0.000001028254 -3508.18013756095 -0.000000246149 -3508.18013757652 -0.000000015573 -3508.18013757979 -0.000000003265 -3508.18013758038 -0.000000000591 -3508.18013758047 -0.000000000087 -3508.18013758045 0.000000000018 -3508.18013758048 -0.000000000029 -3508.18013758045 0.000000000022 -3508.18013758 13 3.501412434265e+03 -1.301837330913e+04 3.650338568350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18003160318 -3508.18056231449 -0.000530711310 -3508.18057968868 -0.000017374194 -3508.18058355173 -0.000003863047 -3508.18058484626 -0.000001294533 -3508.18058496195 -0.000000115686 -3508.18058497258 -0.000000010628 -3508.18058497533 -0.000000002748 -3508.18058497573 -0.000000000405 -3508.18058497586 -0.000000000131 -3508.18058497585 0.000000000013 -3508.18058497589 -0.000000000045 -3508.18058497588 0.000000000018 -3508.18058498 13 3.501411939803e+03 -1.301973473912e+04 3.651020003698e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18034335122 -3508.18090093666 -0.000557585435 -3508.18091912340 -0.000018186749 -3508.18093458895 -0.000015465546 -3508.18093586966 -0.000001280709 -3508.18093629890 -0.000000429243 -3508.18093633017 -0.000000031272 -3508.18093633515 -0.000000004973 -3508.18093633572 -0.000000000571 -3508.18093633582 -0.000000000106 -3508.18093633594 -0.000000000120 -3508.18093633592 0.000000000027 -3508.18093633595 -0.000000000037 -3508.18093633597 -0.000000000012 -3508.18093634 14 3.501436620990e+03 -1.302111613972e+04 3.651689964423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18086685610 -3508.18136547006 -0.000498613959 -3508.18137985556 -0.000014385500 -3508.18138520013 -0.000005344563 -3508.18138609168 -0.000000891551 -3508.18138626610 -0.000000174418 -3508.18138627622 -0.000000010126 -3508.18138627903 -0.000000002807 -3508.18138627964 -0.000000000611 -3508.18138627970 -0.000000000055 -3508.18138627972 -0.000000000027 -3508.18138627975 -0.000000000031 -3508.18138627972 0.000000000029 -3508.18138628 13 3.501434254386e+03 -1.302218080095e+04 3.652225108735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18121133179 -3508.18171097100 -0.000499639209 -3508.18172855207 -0.000017581070 -3508.18173233235 -0.000003780281 -3508.18173351650 -0.000001184151 -3508.18173366756 -0.000000151055 -3508.18173367673 -0.000000009178 -3508.18173367944 -0.000000002703 -3508.18173367977 -0.000000000329 -3508.18173367987 -0.000000000099 -3508.18173367988 -0.000000000010 -3508.18173367984 0.000000000038 -3508.18173367987 -0.000000000032 -3508.18173367986 0.000000000006 -3508.18173368 14 3.501437936766e+03 -1.302334863472e+04 3.652806373719e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18149344920 -3508.18200368131 -0.000510232105 -3508.18201776957 -0.000014088266 -3508.18202563329 -0.000007863712 -3508.18202674453 -0.000001111247 -3508.18202690311 -0.000000158578 -3508.18202691485 -0.000000011738 -3508.18202691856 -0.000000003711 -3508.18202691909 -0.000000000533 -3508.18202691913 -0.000000000038 -3508.18202691916 -0.000000000033 -3508.18202691919 -0.000000000027 -3508.18202691914 0.000000000053 -3508.18202691918 -0.000000000039 -3508.18202692 14 3.501454130173e+03 -1.302448281965e+04 3.653362468305e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18167347682 -3508.18222918398 -0.000555707155 -3508.18224919523 -0.000020011254 -3508.18225828820 -0.000009092972 -3508.18225977251 -0.000001484303 -3508.18225998371 -0.000000211208 -3508.18225999932 -0.000000015601 -3508.18226000377 -0.000000004453 -3508.18226000452 -0.000000000751 -3508.18226000464 -0.000000000120 -3508.18226000469 -0.000000000053 -3508.18226000473 -0.000000000034 -3508.18226000470 0.000000000027 -3508.18226000 13 3.501439759452e+03 -1.302530857328e+04 3.653785643099e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18197241446 -3508.18248669824 -0.000514283778 -3508.18249879325 -0.000012095003 -3508.18251261639 -0.000013823147 -3508.18251375481 -0.000001138415 -3508.18251395452 -0.000000199712 -3508.18251396642 -0.000000011901 -3508.18251396979 -0.000000003368 -3508.18251397051 -0.000000000726 -3508.18251397064 -0.000000000128 -3508.18251397067 -0.000000000028 -3508.18251397068 -0.000000000011 -3508.18251397065 0.000000000033 -3508.18251397066 -0.000000000011 -3508.18251397 14 3.501460727252e+03 -1.302615314058e+04 3.654193937727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18225759958 -3508.18270750221 -0.000449902631 -3508.18272192476 -0.000014422551 -3508.18272921617 -0.000007291407 -3508.18273033479 -0.000001118619 -3508.18273050179 -0.000000166998 -3508.18273051981 -0.000000018025 -3508.18273052265 -0.000000002840 -3508.18273052305 -0.000000000391 -3508.18273052314 -0.000000000093 -3508.18273052320 -0.000000000065 -3508.18273052320 0.000000000004 -3508.18273052313 0.000000000068 -3508.18273052 13 3.501453185583e+03 -1.302706250167e+04 3.654653618451e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18242822709 -3508.18290240387 -0.000474176783 -3508.18291733371 -0.000014929836 -3508.18292240822 -0.000005074508 -3508.18292352764 -0.000001119425 -3508.18292361904 -0.000000091398 -3508.18292362529 -0.000000006251 -3508.18292362745 -0.000000002159 -3508.18292362779 -0.000000000344 -3508.18292362793 -0.000000000135 -3508.18292362785 0.000000000076 -3508.18292362790 -0.000000000045 -3508.18292362788 0.000000000015 -3508.18292363 13 3.501462389607e+03 -1.302782795890e+04 3.655032004447e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18260590149 -3508.18306222974 -0.000456328245 -3508.18307653085 -0.000014301108 -3508.18308137796 -0.000004847116 -3508.18308252183 -0.000001143870 -3508.18308266450 -0.000000142672 -3508.18308267878 -0.000000014272 -3508.18308268059 -0.000000001814 -3508.18308268073 -0.000000000142 -3508.18308268078 -0.000000000048 -3508.18308268082 -0.000000000036 -3508.18308268089 -0.000000000071 -3508.18308268083 0.000000000055 -3508.18308268 13 3.501459584840e+03 -1.302866436698e+04 3.655451154052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18266763167 -3508.18318634457 -0.000518712892 -3508.18320305575 -0.000016711189 -3508.18320977187 -0.000006716116 -3508.18321092837 -0.000001156494 -3508.18321106569 -0.000000137326 -3508.18321107412 -0.000000008434 -3508.18321107731 -0.000000003184 -3508.18321107779 -0.000000000478 -3508.18321107787 -0.000000000082 -3508.18321107786 0.000000000007 -3508.18321107789 -0.000000000029 -3508.18321107791 -0.000000000022 -3508.18321108 13 3.501469921977e+03 -1.302932911717e+04 3.655779635621e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18268748081 -3508.18327523357 -0.000587752759 -3508.18329413478 -0.000018901211 -3508.18329956860 -0.000005433815 -3508.18330059965 -0.000001031054 -3508.18330084364 -0.000000243993 -3508.18330086035 -0.000000016710 -3508.18330086422 -0.000000003865 -3508.18330086482 -0.000000000598 -3508.18330086484 -0.000000000022 -3508.18330086487 -0.000000000030 -3508.18330086495 -0.000000000085 -3508.18330086485 0.000000000107 -3508.18330086 13 3.501458664795e+03 -1.302968859223e+04 3.655963782646e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18274073957 -3508.18333818408 -0.000597444508 -3508.18335188809 -0.000013704004 -3508.18337224201 -0.000020353918 -3508.18337342593 -0.000001183929 -3508.18337371987 -0.000000293934 -3508.18337374360 -0.000000023735 -3508.18337375140 -0.000000007793 -3508.18337375257 -0.000000001171 -3508.18337375258 -0.000000000015 -3508.18337375275 -0.000000000171 -3508.18337375270 0.000000000058 -3508.18337375268 0.000000000017 -3508.18337375 13 3.501473634230e+03 -1.303036426002e+04 3.656296244356e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18274393563 -3508.18342666560 -0.000682729971 -3508.18344547383 -0.000018808230 -3508.18345312685 -0.000007653021 -3508.18345421400 -0.000001087146 -3508.18345439677 -0.000000182776 -3508.18345441524 -0.000000018466 -3508.18345441984 -0.000000004597 -3508.18345442056 -0.000000000728 -3508.18345442069 -0.000000000126 -3508.18345442074 -0.000000000050 -3508.18345442076 -0.000000000024 -3508.18345442072 0.000000000046 -3508.18345442 13 3.501465058859e+03 -1.303040871435e+04 3.656320489063e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18313758589 -3508.18351023837 -0.000372652476 -3508.18352040396 -0.000010165587 -3508.18352727995 -0.000006875997 -3508.18352796128 -0.000000681324 -3508.18352808094 -0.000000119661 -3508.18352809471 -0.000000013770 -3508.18352809781 -0.000000003095 -3508.18352809833 -0.000000000528 -3508.18352809843 -0.000000000101 -3508.18352809850 -0.000000000063 -3508.18352809847 0.000000000024 -3508.18352809846 0.000000000014 -3508.18352810 13 3.501470574260e+03 -1.303095085461e+04 3.656590475498e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18290076866 -3508.18354273855 -0.000641969891 -3508.18355366758 -0.000010929027 -3508.18356517888 -0.000011511305 -3508.18356997078 -0.000004791892 -3508.18357021944 -0.000000248663 -3508.18357023895 -0.000000019513 -3508.18357024144 -0.000000002485 -3508.18357024198 -0.000000000542 -3508.18357024199 -0.000000000009 -3508.18357024204 -0.000000000051 -3508.18357024210 -0.000000000065 -3508.18357024200 0.000000000100 -3508.18357024206 -0.000000000055 -3508.18357024 14 3.501465741299e+03 -1.303078606948e+04 3.656509945466e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18302633312 -3508.18352781904 -0.000501485923 -3508.18353999570 -0.000012176662 -3508.18355178187 -0.000011786164 -3508.18355254655 -0.000000764682 -3508.18355271371 -0.000000167162 -3508.18355272445 -0.000000010739 -3508.18355272727 -0.000000002817 -3508.18355272773 -0.000000000459 -3508.18355272784 -0.000000000116 -3508.18355272787 -0.000000000022 -3508.18355272785 0.000000000019 -3508.18355272786 -0.000000000010 -3508.18355272787 -0.000000000014 -3508.18355273 14 3.501475887409e+03 -1.303167359614e+04 3.656945921744e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18282337900 -3508.18352046775 -0.000697088747 -3508.18353446493 -0.000013997175 -3508.18355090761 -0.000016442683 -3508.18355181634 -0.000000908728 -3508.18355207025 -0.000000253915 -3508.18355208998 -0.000000019730 -3508.18355209435 -0.000000004367 -3508.18355209521 -0.000000000860 -3508.18355209528 -0.000000000068 -3508.18355209535 -0.000000000075 -3508.18355209530 0.000000000055 -3508.18355209528 0.000000000020 -3508.18355210 13 3.501466244280e+03 -1.303126558844e+04 3.656745931059e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18275070236 -3508.18348239702 -0.000731694667 -3508.18349706222 -0.000014665195 -3508.18351388745 -0.000016825233 -3508.18351483525 -0.000000947798 -3508.18351524767 -0.000000412423 -3508.18351527037 -0.000000022694 -3508.18351527599 -0.000000005622 -3508.18351527695 -0.000000000962 -3508.18351527708 -0.000000000131 -3508.18351527712 -0.000000000040 -3508.18351527712 0.000000000001 -3508.18351527715 -0.000000000026 -3508.18351528 13 3.501469976329e+03 -1.303161628142e+04 3.656921501314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18312313725 -3508.18367432953 -0.000551192278 -3508.18368899109 -0.000014661559 -3508.18369703499 -0.000008043897 -3508.18369778411 -0.000000749119 -3508.18369792892 -0.000000144810 -3508.18369794572 -0.000000016807 -3508.18369794898 -0.000000003261 -3508.18369794978 -0.000000000799 -3508.18369794984 -0.000000000061 -3508.18369794988 -0.000000000035 -3508.18369794990 -0.000000000025 -3508.18369794990 0.000000000003 -3508.18369795 13 3.501473371333e+03 -1.303135641325e+04 3.656789153469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18311799777 -3508.18366507924 -0.000547081469 -3508.18368130466 -0.000016225424 -3508.18368604912 -0.000004744455 -3508.18368718930 -0.000001140183 -3508.18368731133 -0.000000122031 -3508.18368732391 -0.000000012579 -3508.18368732735 -0.000000003436 -3508.18368732799 -0.000000000641 -3508.18368732821 -0.000000000218 -3508.18368732823 -0.000000000017 -3508.18368732821 0.000000000020 -3508.18368732829 -0.000000000085 -3508.18368733 13 3.501465968375e+03 -1.303073689214e+04 3.656486681298e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18338825252 -3508.18372086784 -0.000332615319 -3508.18373139696 -0.000010529125 -3508.18373485332 -0.000003456356 -3508.18373534885 -0.000000495535 -3508.18373546982 -0.000000120968 -3508.18373547636 -0.000000006541 -3508.18373547821 -0.000000001849 -3508.18373547850 -0.000000000290 -3508.18373547858 -0.000000000075 -3508.18373547862 -0.000000000042 -3508.18373547859 0.000000000027 -3508.18373547856 0.000000000035 -3508.18373548 13 3.501467796100e+03 -1.303074915702e+04 3.656488066397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18331977228 -3508.18372418648 -0.000404414196 -3508.18373548866 -0.000011302181 -3508.18374036112 -0.000004872465 -3508.18374087250 -0.000000511381 -3508.18374101839 -0.000000145889 -3508.18374102632 -0.000000007932 -3508.18374102761 -0.000000001286 -3508.18374102780 -0.000000000192 -3508.18374102783 -0.000000000025 -3508.18374102781 0.000000000021 -3508.18374102779 0.000000000012 -3508.18374103 12 3.501473579334e+03 -1.303046677308e+04 3.656343756638e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18338618374 -3508.18375500264 -0.000368818905 -3508.18376470573 -0.000009703086 -3508.18376856799 -0.000003862262 -3508.18376907108 -0.000000503091 -3508.18376917587 -0.000000104789 -3508.18376918416 -0.000000008293 -3508.18376918738 -0.000000003221 -3508.18376918797 -0.000000000583 -3508.18376918804 -0.000000000069 -3508.18376918808 -0.000000000045 -3508.18376918813 -0.000000000045 -3508.18376918814 -0.000000000014 -3508.18376919 13 3.501466924286e+03 -1.303019502361e+04 3.656209844915e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18333646251 -3508.18376230239 -0.000425839874 -3508.18377367203 -0.000011369638 -3508.18377747068 -0.000003798655 -3508.18377808426 -0.000000613577 -3508.18377817705 -0.000000092796 -3508.18377818410 -0.000000007045 -3508.18377818591 -0.000000001806 -3508.18377818625 -0.000000000347 -3508.18377818637 -0.000000000113 -3508.18377818637 -0.000000000006 -3508.18377818633 0.000000000042 -3508.18377818637 -0.000000000043 -3508.18377818635 0.000000000018 -3508.18377819 14 3.501476305157e+03 -1.302990571678e+04 3.656060008271e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18321712426 -3508.18372226620 -0.000505141941 -3508.18374018627 -0.000017920069 -3508.18374371811 -0.000003531841 -3508.18374469463 -0.000000976512 -3508.18374478096 -0.000000086335 -3508.18374478943 -0.000000008470 -3508.18374479077 -0.000000001340 -3508.18374479120 -0.000000000430 -3508.18374479129 -0.000000000094 -3508.18374479132 -0.000000000026 -3508.18374479134 -0.000000000023 -3508.18374479129 0.000000000055 -3508.18374479 13 3.501467426020e+03 -1.302968129563e+04 3.655954061010e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18353393730 -3508.18378228877 -0.000248351467 -3508.18378952556 -0.000007236792 -3508.18379138999 -0.000001864431 -3508.18379180157 -0.000000411575 -3508.18379186748 -0.000000065911 -3508.18379187308 -0.000000005601 -3508.18379187457 -0.000000001492 -3508.18379187490 -0.000000000331 -3508.18379187497 -0.000000000073 -3508.18379187497 0.000000000002 -3508.18379187493 0.000000000041 -3508.18379187497 -0.000000000040 -3508.18379187497 0.000000000001 -3508.18379187 14 3.501473668722e+03 -1.302933330299e+04 3.655775944504e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18322311731 -3508.18374117723 -0.000518059911 -3508.18375927634 -0.000018099110 -3508.18376152218 -0.000002245844 -3508.18376259274 -0.000001070559 -3508.18376271535 -0.000000122611 -3508.18376272317 -0.000000007816 -3508.18376272436 -0.000000001195 -3508.18376272462 -0.000000000264 -3508.18376272469 -0.000000000061 -3508.18376272470 -0.000000000017 -3508.18376272472 -0.000000000020 -3508.18376272469 0.000000000031 -3508.18376272 13 3.501474388830e+03 -1.302940099184e+04 3.655807972277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18327871617 -3508.18377533626 -0.000496620089 -3508.18379137306 -0.000016036807 -3508.18379474019 -0.000003367126 -3508.18379533766 -0.000000597473 -3508.18379544095 -0.000000103288 -3508.18379545158 -0.000000010625 -3508.18379545462 -0.000000003042 -3508.18379545527 -0.000000000651 -3508.18379545538 -0.000000000109 -3508.18379545543 -0.000000000054 -3508.18379545541 0.000000000018 -3508.18379545544 -0.000000000027 -3508.18379546 13 3.501464113558e+03 -1.302884887875e+04 3.655537147744e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18336252430 -3508.18376780902 -0.000405284728 -3508.18377849863 -0.000010689610 -3508.18378416162 -0.000005662990 -3508.18378483238 -0.000000670752 -3508.18378494517 -0.000000112792 -3508.18378495542 -0.000000010248 -3508.18378495786 -0.000000002441 -3508.18378495815 -0.000000000289 -3508.18378495826 -0.000000000117 -3508.18378495823 0.000000000030 -3508.18378495828 -0.000000000047 -3508.18378495827 0.000000000015 -3508.18378496 13 3.501478690877e+03 -1.302883060731e+04 3.655516763972e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18331308658 -3508.18377321165 -0.000460125064 -3508.18378505762 -0.000011845972 -3508.18379076228 -0.000005704658 -3508.18379141624 -0.000000653959 -3508.18379154572 -0.000000129487 -3508.18379155339 -0.000000007663 -3508.18379155561 -0.000000002223 -3508.18379155598 -0.000000000375 -3508.18379155600 -0.000000000017 -3508.18379155607 -0.000000000066 -3508.18379155603 0.000000000042 -3508.18379155605 -0.000000000022 -3508.18379156 13 3.501472118254e+03 -1.302844029721e+04 3.655326638191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18322470537 -3508.18376374820 -0.000539042830 -3508.18377855958 -0.000014811382 -3508.18378437458 -0.000005815001 -3508.18378504630 -0.000000671720 -3508.18378523510 -0.000000188797 -3508.18378524548 -0.000000010375 -3508.18378524842 -0.000000002941 -3508.18378524917 -0.000000000757 -3508.18378524924 -0.000000000069 -3508.18378524929 -0.000000000047 -3508.18378524924 0.000000000053 -3508.18378524925 -0.000000000015 -3508.18378525 13 3.501470378793e+03 -1.302751937069e+04 3.654873374344e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18337893255 -3508.18378607153 -0.000407138983 -3508.18379870936 -0.000012637835 -3508.18380296953 -0.000004260164 -3508.18380358510 -0.000000615572 -3508.18380375454 -0.000000169439 -3508.18380376111 -0.000000006575 -3508.18380376285 -0.000000001741 -3508.18380376298 -0.000000000130 -3508.18380376307 -0.000000000090 -3508.18380376310 -0.000000000029 -3508.18380376304 0.000000000065 -3508.18380376305 -0.000000000015 -3508.18380376 13 3.501468493985e+03 -1.302731933132e+04 3.654771688921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18319061361 -3508.18375834750 -0.000567733885 -3508.18377419718 -0.000015849682 -3508.18378255942 -0.000008362242 -3508.18378361731 -0.000001057889 -3508.18378385854 -0.000000241226 -3508.18378387280 -0.000000014256 -3508.18378387465 -0.000000001850 -3508.18378387487 -0.000000000221 -3508.18378387484 0.000000000024 -3508.18378387488 -0.000000000039 -3508.18378387491 -0.000000000026 -3508.18378387 12 3.501470646723e+03 -1.302775340954e+04 3.654984458348e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18345455850 -3508.18379839625 -0.000343837750 -3508.18380508325 -0.000006686996 -3508.18381439462 -0.000009311370 -3508.18381488265 -0.000000488029 -3508.18381507627 -0.000000193621 -3508.18381508976 -0.000000013497 -3508.18381509216 -0.000000002394 -3508.18381509252 -0.000000000363 -3508.18381509255 -0.000000000034 -3508.18381509257 -0.000000000020 -3508.18381509259 -0.000000000020 -3508.18381509260 -0.000000000005 -3508.18381509 13 3.501472674740e+03 -1.302794885118e+04 3.655078727041e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18318309106 -3508.18376704417 -0.000583953113 -3508.18378336114 -0.000016316965 -3508.18379215449 -0.000008793358 -3508.18379301278 -0.000000858281 -3508.18379320776 -0.000000194987 -3508.18379321732 -0.000000009553 -3508.18379321983 -0.000000002518 -3508.18379322022 -0.000000000387 -3508.18379322034 -0.000000000120 -3508.18379322031 0.000000000029 -3508.18379322033 -0.000000000020 -3508.18379322034 -0.000000000010 -3508.18379322 13 3.501473212519e+03 -1.302712131092e+04 3.654668998543e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18339924028 -3508.18380207472 -0.000402834438 -3508.18381303256 -0.000010957840 -3508.18381891675 -0.000005884192 -3508.18381951050 -0.000000593749 -3508.18381964683 -0.000000136331 -3508.18381965502 -0.000000008192 -3508.18381965766 -0.000000002643 -3508.18381965818 -0.000000000511 -3508.18381965824 -0.000000000066 -3508.18381965828 -0.000000000035 -3508.18381965830 -0.000000000025 -3508.18381965828 0.000000000022 -3508.18381966 13 3.501468709568e+03 -1.302675049663e+04 3.654487546332e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18327455384 -3508.18378421904 -0.000509665200 -3508.18379876574 -0.000014546698 -3508.18380595510 -0.000007189366 -3508.18380675382 -0.000000798718 -3508.18380696124 -0.000000207416 -3508.18380697368 -0.000000012439 -3508.18380697576 -0.000000002082 -3508.18380697608 -0.000000000324 -3508.18380697624 -0.000000000163 -3508.18380697625 -0.000000000010 -3508.18380697623 0.000000000022 -3508.18380697623 -0.000000000002 -3508.18380697626 -0.000000000022 -3508.18380698 14 3.501473613173e+03 -1.302689449111e+04 3.654553887431e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18342674362 -3508.18380451011 -0.000377766497 -3508.18381522418 -0.000010714068 -3508.18382012074 -0.000004896561 -3508.18382062684 -0.000000506099 -3508.18382072466 -0.000000097814 -3508.18382073093 -0.000000006275 -3508.18382073259 -0.000000001663 -3508.18382073293 -0.000000000337 -3508.18382073305 -0.000000000123 -3508.18382073306 -0.000000000008 -3508.18382073300 0.000000000065 -3508.18382073301 -0.000000000008 -3508.18382073 13 3.501468337139e+03 -1.302711260347e+04 3.654663985648e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18336356059 -3508.18380229456 -0.000438733969 -3508.18381522532 -0.000012930757 -3508.18381831908 -0.000003093761 -3508.18381898943 -0.000000670349 -3508.18381912262 -0.000000133195 -3508.18381912822 -0.000000005593 -3508.18381913015 -0.000000001934 -3508.18381913040 -0.000000000256 -3508.18381913042 -0.000000000015 -3508.18381913045 -0.000000000029 -3508.18381913043 0.000000000022 -3508.18381913039 0.000000000035 -3508.18381913 13 3.501475111599e+03 -1.302699568298e+04 3.654601901520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18336099683 -3508.18379499010 -0.000433993274 -3508.18380848517 -0.000013495069 -3508.18381104957 -0.000002564400 -3508.18381155736 -0.000000507785 -3508.18381166040 -0.000000103038 -3508.18381166690 -0.000000006507 -3508.18381166871 -0.000000001804 -3508.18381166907 -0.000000000364 -3508.18381166911 -0.000000000042 -3508.18381166917 -0.000000000060 -3508.18381166914 0.000000000036 -3508.18381167 12 3.501465158047e+03 -1.302599445499e+04 3.654111305130e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18359686382 -3508.18382585899 -0.000228995168 -3508.18383327037 -0.000007411380 -3508.18383511109 -0.000001840719 -3508.18383541115 -0.000000300063 -3508.18383548733 -0.000000076182 -3508.18383549183 -0.000000004497 -3508.18383549278 -0.000000000952 -3508.18383549304 -0.000000000258 -3508.18383549309 -0.000000000044 -3508.18383549309 -0.000000000008 -3508.18383549312 -0.000000000022 -3508.18383549306 0.000000000058 -3508.18383549 13 3.501471998568e+03 -1.302589404111e+04 3.654055340541e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18327050197 -3508.18378087086 -0.000510368887 -3508.18379657859 -0.000015707734 -3508.18380072056 -0.000004141964 -3508.18380161620 -0.000000895646 -3508.18380174583 -0.000000129629 -3508.18380175583 -0.000000010001 -3508.18380175787 -0.000000002035 -3508.18380175827 -0.000000000405 -3508.18380175838 -0.000000000108 -3508.18380175836 0.000000000022 -3508.18380175835 0.000000000013 -3508.18380176 12 3.501464950477e+03 -1.302641839780e+04 3.654316742469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3507.35991259759 -3507.73865343402 -0.378740836426 -3507.81798015479 -0.079326720772 -3508.07352862604 -0.255548471248 -3508.14587693466 -0.072348308624 -3508.16438954532 -0.018512610659 -3508.16510137683 -0.000711831508 -3508.16522205554 -0.000120678706 -3508.16523862487 -0.000016569330 -3508.16524497246 -0.000006347595 -3508.16524703950 -0.000002067041 -3508.16524754661 -0.000000507111 -3508.16524763584 -0.000000089227 -3508.16524765790 -0.000000022058 -3508.16524766082 -0.000000002919 -3508.16524766155 -0.000000000739 -3508.16524766162 -0.000000000068 -3508.16524766163 -0.000000000007 -3508.16524766161 0.000000000018 -3508.16524766 19 3.501465651722e+03 -1.299345125846e+04 3.637872101840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16452615656 -3508.16526148863 -0.000735332065 -3508.16529925575 -0.000037767126 -3508.16531019590 -0.000010940152 -3508.16531581584 -0.000005619937 -3508.16531753823 -0.000001722387 -3508.16531806475 -0.000000526524 -3508.16531828166 -0.000000216909 -3508.16531829924 -0.000000017578 -3508.16531830166 -0.000000002419 -3508.16531830221 -0.000000000557 -3508.16531830225 -0.000000000039 -3508.16531830229 -0.000000000035 -3508.16531830226 0.000000000029 -3508.16531830230 -0.000000000042 -3508.16531830 15 3.501467553884e+03 -1.299285514337e+04 3.637572192214e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16467476223 -3508.16537455745 -0.000699795216 -3508.16540787941 -0.000033321961 -3508.16541827914 -0.000010399727 -3508.16542322229 -0.000004943150 -3508.16542474124 -0.000001518956 -3508.16542521442 -0.000000473176 -3508.16542542913 -0.000000214707 -3508.16542544796 -0.000000018835 -3508.16542545053 -0.000000002570 -3508.16542545103 -0.000000000495 -3508.16542545106 -0.000000000031 -3508.16542545107 -0.000000000011 -3508.16542545110 -0.000000000029 -3508.16542545107 0.000000000025 -3508.16542545 15 3.501468991439e+03 -1.299237359316e+04 3.637329565305e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16481873225 -3508.16551221840 -0.000693486150 -3508.16554396775 -0.000031749345 -3508.16555470001 -0.000010732259 -3508.16555946999 -0.000004769985 -3508.16556095801 -0.000001488021 -3508.16556142433 -0.000000466312 -3508.16556164244 -0.000000218119 -3508.16556166253 -0.000000020083 -3508.16556166522 -0.000000002691 -3508.16556166576 -0.000000000541 -3508.16556166579 -0.000000000029 -3508.16556166581 -0.000000000018 -3508.16556166582 -0.000000000015 -3508.16556166585 -0.000000000025 -3508.16556167 15 3.501470084576e+03 -1.299195375837e+04 3.637117669865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16499817463 -3508.16567591807 -0.000677743448 -3508.16570497382 -0.000029055742 -3508.16571575226 -0.000010778439 -3508.16572008514 -0.000004332885 -3508.16572144121 -0.000001356068 -3508.16572186256 -0.000000421353 -3508.16572206684 -0.000000204276 -3508.16572208744 -0.000000020604 -3508.16572209028 -0.000000002838 -3508.16572209071 -0.000000000437 -3508.16572209087 -0.000000000160 -3508.16572209089 -0.000000000015 -3508.16572209087 0.000000000018 -3508.16572209089 -0.000000000022 -3508.16572209 15 3.501470352990e+03 -1.299162014725e+04 3.636949309999e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16517692924 -3508.16585714091 -0.000680211679 -3508.16588554313 -0.000028402221 -3508.16589690540 -0.000011362263 -3508.16590118787 -0.000004282474 -3508.16590256183 -0.000001373959 -3508.16590298454 -0.000000422713 -3508.16590318946 -0.000000204919 -3508.16590321072 -0.000000021258 -3508.16590321373 -0.000000003006 -3508.16590321433 -0.000000000608 -3508.16590321436 -0.000000000027 -3508.16590321438 -0.000000000018 -3508.16590321441 -0.000000000033 -3508.16590321442 -0.000000000006 -3508.16590321 15 3.501470553015e+03 -1.299136344157e+04 3.636818985924e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16538946590 -3508.16605976234 -0.000670296435 -3508.16608598318 -0.000026220844 -3508.16609747054 -0.000011487360 -3508.16610133519 -0.000003864649 -3508.16610258845 -0.000001253257 -3508.16610295545 -0.000000367004 -3508.16610313653 -0.000000181082 -3508.16610315733 -0.000000020791 -3508.16610316030 -0.000000002977 -3508.16610316087 -0.000000000566 -3508.16610316099 -0.000000000119 -3508.16610316098 0.000000000012 -3508.16610316105 -0.000000000075 -3508.16610316102 0.000000000031 -3508.16610316 15 3.501469681199e+03 -1.299122497594e+04 3.636748449671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16559161608 -3508.16627507893 -0.000683462844 -3508.16630200424 -0.000026925317 -3508.16631455200 -0.000012547761 -3508.16631864632 -0.000004094314 -3508.16632003534 -0.000001389020 -3508.16632043921 -0.000000403873 -3508.16632063240 -0.000000193190 -3508.16632065384 -0.000000021440 -3508.16632065692 -0.000000003077 -3508.16632065761 -0.000000000696 -3508.16632065770 -0.000000000087 -3508.16632065771 -0.000000000005 -3508.16632065775 -0.000000000042 -3508.16632065775 0.000000000001 -3508.16632066 15 3.501469462617e+03 -1.299117226238e+04 3.636719525801e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16584670141 -3508.16651397609 -0.000667274682 -3508.16653807571 -0.000024099611 -3508.16655019603 -0.000012120322 -3508.16655363296 -0.000003436930 -3508.16655480649 -0.000001173536 -3508.16655510628 -0.000000299791 -3508.16655525206 -0.000000145774 -3508.16655527084 -0.000000018784 -3508.16655527380 -0.000000002960 -3508.16655527443 -0.000000000625 -3508.16655527449 -0.000000000066 -3508.16655527448 0.000000000009 -3508.16655527453 -0.000000000043 -3508.16655527450 0.000000000023 -3508.16655527 15 3.501466772696e+03 -1.299127775996e+04 3.636771781077e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16605497339 -3508.16675785564 -0.000702882250 -3508.16678538791 -0.000027532275 -3508.16680014563 -0.000014757717 -3508.16680449916 -0.000004353536 -3508.16680610218 -0.000001603012 -3508.16680653986 -0.000000437689 -3508.16680673680 -0.000000196937 -3508.16680675822 -0.000000021419 -3508.16680676126 -0.000000003039 -3508.16680676197 -0.000000000709 -3508.16680676205 -0.000000000083 -3508.16680676209 -0.000000000043 -3508.16680676215 -0.000000000055 -3508.16680676208 0.000000000063 -3508.16680676 15 3.501467467254e+03 -1.299144436135e+04 3.636850390144e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16636318857 -3508.16703119706 -0.000668008489 -3508.16705327347 -0.000022076406 -3508.16706531147 -0.000012038004 -3508.16706816176 -0.000002850289 -3508.16706916008 -0.000000998325 -3508.16706934058 -0.000000180500 -3508.16706942392 -0.000000083337 -3508.16706943697 -0.000000013046 -3508.16706943950 -0.000000002536 -3508.16706943998 -0.000000000473 -3508.16706944004 -0.000000000059 -3508.16706944007 -0.000000000037 -3508.16706944012 -0.000000000043 -3508.16706944009 0.000000000029 -3508.16706944 15 3.501459945537e+03 -1.299184025880e+04 3.637051564242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16652434443 -3508.16729114540 -0.000766800971 -3508.16732305332 -0.000031907918 -3508.16734289044 -0.000019837115 -3508.16734825028 -0.000005359847 -3508.16735039077 -0.000002140483 -3508.16735094743 -0.000000556667 -3508.16735117620 -0.000000228762 -3508.16735119911 -0.000000022918 -3508.16735120207 -0.000000002951 -3508.16735120293 -0.000000000862 -3508.16735120309 -0.000000000164 -3508.16735120311 -0.000000000019 -3508.16735120310 0.000000000008 -3508.16735120313 -0.000000000027 -3508.16735120 15 3.501466379847e+03 -1.299222731047e+04 3.637233876515e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16689757771 -3508.16759252339 -0.000694945685 -3508.16761197322 -0.000019449832 -3508.16762608889 -0.000014115663 -3508.16762859891 -0.000002510020 -3508.16762947491 -0.000000876004 -3508.16762955843 -0.000000083518 -3508.16762959202 -0.000000033591 -3508.16762959861 -0.000000006587 -3508.16762959997 -0.000000001363 -3508.16762960024 -0.000000000266 -3508.16762960031 -0.000000000077 -3508.16762960033 -0.000000000014 -3508.16762960032 0.000000000005 -3508.16762960 14 3.501450123880e+03 -1.299284877958e+04 3.637554799613e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16712333035 -3508.16791590062 -0.000792570278 -3508.16795089170 -0.000034991073 -3508.16797329308 -0.000022401387 -3508.16797889095 -0.000005597868 -3508.16798115162 -0.000002260667 -3508.16798169714 -0.000000545522 -3508.16798191798 -0.000000220841 -3508.16798193912 -0.000000021138 -3508.16798194197 -0.000000002852 -3508.16798194263 -0.000000000657 -3508.16798194287 -0.000000000244 -3508.16798194284 0.000000000030 -3508.16798194285 -0.000000000004 -3508.16798194284 0.000000000005 -3508.16798194 15 3.501460790707e+03 -1.299346188691e+04 3.637845861227e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16764526038 -3508.16832529955 -0.000680039174 -3508.16834291740 -0.000017617843 -3508.16834263360 0.000000283792 -3508.16836177041 -0.000019136812 -3508.16836305643 -0.000001286012 -3508.16836320089 -0.000000144460 -3508.16836325912 -0.000000058235 -3508.16836326722 -0.000000008104 -3508.16836326864 -0.000000001413 -3508.16836326890 -0.000000000266 -3508.16836326893 -0.000000000024 -3508.16836326902 -0.000000000088 -3508.16836326894 0.000000000073 -3508.16836326893 0.000000000010 -3508.16836327 15 3.501445478841e+03 -1.299422823310e+04 3.638235279594e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16798680523 -3508.16873978960 -0.000752984371 -3508.16877313200 -0.000033342393 -3508.16879338792 -0.000020255924 -3508.16879843887 -0.000005050950 -3508.16880061515 -0.000002176279 -3508.16880102456 -0.000000409411 -3508.16880118528 -0.000000160718 -3508.16880120158 -0.000000016303 -3508.16880120374 -0.000000002161 -3508.16880120426 -0.000000000524 -3508.16880120443 -0.000000000167 -3508.16880120445 -0.000000000020 -3508.16880120447 -0.000000000020 -3508.16880120441 0.000000000065 -3508.16880120 15 3.501446715825e+03 -1.299518058077e+04 3.638702940156e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16856712874 -3508.16925139608 -0.000684267336 -3508.16927005111 -0.000018655034 -3508.16927154094 -0.000001489829 -3508.16929185006 -0.000020309123 -3508.16929353479 -0.000001684732 -3508.16929373839 -0.000000203597 -3508.16929381880 -0.000000080410 -3508.16929382762 -0.000000008822 -3508.16929382885 -0.000000001222 -3508.16929382910 -0.000000000256 -3508.16929382912 -0.000000000019 -3508.16929382914 -0.000000000019 -3508.16929382916 -0.000000000018 -3508.16929383 14 3.501435196273e+03 -1.299613647733e+04 3.639181687147e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16905303552 -3508.16978493379 -0.000731898273 -3508.16981604575 -0.000031111955 -3508.16983603998 -0.000019994234 -3508.16984086466 -0.000004824672 -3508.16984293798 -0.000002073328 -3508.16984325764 -0.000000319658 -3508.16984337656 -0.000000118916 -3508.16984338854 -0.000000011987 -3508.16984339005 -0.000000001504 -3508.16984339038 -0.000000000329 -3508.16984339051 -0.000000000136 -3508.16984339050 0.000000000018 -3508.16984339051 -0.000000000011 -3508.16984339 14 3.501430325416e+03 -1.299735884128e+04 3.639788307153e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.16973297989 -3508.17041895734 -0.000685977451 -3508.17043729637 -0.000018339026 -3508.17044207590 -0.000004779530 -3508.17046190904 -0.000019833143 -3508.17046387465 -0.000001965606 -3508.17046408785 -0.000000213201 -3508.17046417055 -0.000000082704 -3508.17046417862 -0.000000008062 -3508.17046417962 -0.000000001008 -3508.17046417976 -0.000000000138 -3508.17046417980 -0.000000000035 -3508.17046417981 -0.000000000009 -3508.17046417980 0.000000000007 -3508.17046418 14 3.501421223617e+03 -1.299849558563e+04 3.640354218575e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17037658377 -3508.17110266064 -0.000726076870 -3508.17113094128 -0.000028280640 -3508.17112836860 0.000002572683 -3508.17115708350 -0.000028714895 -3508.17115938559 -0.000002302092 -3508.17115965755 -0.000000271962 -3508.17115975547 -0.000000097925 -3508.17115976450 -0.000000009024 -3508.17115976567 -0.000000001172 -3508.17115976589 -0.000000000215 -3508.17115976592 -0.000000000036 -3508.17115976586 0.000000000061 -3508.17115976594 -0.000000000075 -3508.17115977 14 3.501413322755e+03 -1.299986018145e+04 3.641033244853e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17119045756 -3508.17189612329 -0.000705665727 -3508.17191559514 -0.000019471856 -3508.17192072945 -0.000005134308 -3508.17194281283 -0.000022083386 -3508.17194488602 -0.000002073180 -3508.17194510311 -0.000000217093 -3508.17194518580 -0.000000082693 -3508.17194519276 -0.000000006956 -3508.17194519367 -0.000000000915 -3508.17194519385 -0.000000000182 -3508.17194519385 0.000000000005 -3508.17194519383 0.000000000023 -3508.17194519384 -0.000000000017 -3508.17194519 14 3.501403379876e+03 -1.300114198158e+04 3.641671385234e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17202512342 -3508.17276743369 -0.000742310262 -3508.17279392894 -0.000026495258 -3508.17278866021 0.000005268731 -3508.17282316195 -0.000034501735 -3508.17282530712 -0.000002145167 -3508.17282555846 -0.000000251341 -3508.17282564743 -0.000000088976 -3508.17282565495 -0.000000007516 -3508.17282565591 -0.000000000966 -3508.17282565604 -0.000000000129 -3508.17282565606 -0.000000000015 -3508.17282565608 -0.000000000021 -3508.17282565611 -0.000000000030 -3508.17282566 14 3.501393780975e+03 -1.300259593133e+04 3.642395408936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17302400051 -3508.17375916487 -0.000735164362 -3508.17378001344 -0.000020848566 -3508.17378540960 -0.000005396165 -3508.17380992433 -0.000024514732 -3508.17381203232 -0.000002107989 -3508.17381225002 -0.000000217695 -3508.17381233037 -0.000000080350 -3508.17381233645 -0.000000006083 -3508.17381233727 -0.000000000817 -3508.17381233738 -0.000000000117 -3508.17381233742 -0.000000000031 -3508.17381233741 0.000000000004 -3508.17381233742 -0.000000000006 -3508.17381234 14 3.501381548500e+03 -1.300398619094e+04 3.643088823685e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17408495991 -3508.17485333602 -0.000768376110 -3508.17487899914 -0.000025663119 -3508.17487980513 -0.000000805983 -3508.17491128455 -0.000031479428 -3508.17491357887 -0.000002294319 -3508.17491381797 -0.000000239097 -3508.17491390052 -0.000000082552 -3508.17491390707 -0.000000006545 -3508.17491390794 -0.000000000873 -3508.17491390804 -0.000000000095 -3508.17491390807 -0.000000000039 -3508.17491390805 0.000000000024 -3508.17491390807 -0.000000000022 -3508.17491391 14 3.501371229644e+03 -1.300551292899e+04 3.643849114518e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17531223173 -3508.17608376164 -0.000771529915 -3508.17610552730 -0.000021765652 -3508.17611304445 -0.000007517152 -3508.17613833519 -0.000025290743 -3508.17614049760 -0.000002162407 -3508.17614071192 -0.000000214321 -3508.17614078714 -0.000000075217 -3508.17614079247 -0.000000005339 -3508.17614079336 -0.000000000885 -3508.17614079343 -0.000000000066 -3508.17614079346 -0.000000000033 -3508.17614079342 0.000000000035 -3508.17614079346 -0.000000000033 -3508.17614079 14 3.501356633287e+03 -1.300697507460e+04 3.644579799132e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17663510512 -3508.17743655147 -0.000801446351 -3508.17746153794 -0.000024986468 -3508.17746767356 -0.000006135628 -3508.17749664609 -0.000028972527 -3508.17749898460 -0.000002338506 -3508.17749920721 -0.000000222610 -3508.17749928132 -0.000000074110 -3508.17749928717 -0.000000005853 -3508.17749928795 -0.000000000777 -3508.17749928810 -0.000000000153 -3508.17749928811 -0.000000000009 -3508.17749928811 -0.000000000004 -3508.17749928813 -0.000000000016 -3508.17749929 14 3.501346068461e+03 -1.300856277600e+04 3.645370616615e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17812530754 -3508.17893292292 -0.000807615383 -3508.17895441191 -0.000021488995 -3508.17896625308 -0.000011841164 -3508.17898970044 -0.000023447361 -3508.17899190096 -0.000002200522 -3508.17899209947 -0.000000198510 -3508.17899216515 -0.000000065675 -3508.17899217004 -0.000000004899 -3508.17899217073 -0.000000000689 -3508.17899217087 -0.000000000135 -3508.17899217087 0.000000000002 -3508.17899217088 -0.000000000013 -3508.17899217093 -0.000000000050 -3508.17899217 14 3.501330152449e+03 -1.301008524697e+04 3.646132459070e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.17972338274 -3508.18055043514 -0.000827052404 -3508.18057268078 -0.000022245642 -3508.18058676949 -0.000014088704 -3508.18061091032 -0.000024140829 -3508.18061239891 -0.000001488594 -3508.18061259083 -0.000000191922 -3508.18061265212 -0.000000061288 -3508.18061265724 -0.000000005113 -3508.18061265791 -0.000000000674 -3508.18061265809 -0.000000000177 -3508.18061265811 -0.000000000028 -3508.18061265805 0.000000000060 -3508.18061265815 -0.000000000094 -3508.18061266 14 3.501320587493e+03 -1.301173882538e+04 3.646955960064e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18146143857 -3508.18228734126 -0.000825902687 -3508.18230546940 -0.000018128143 -3508.18232524784 -0.000019778432 -3508.18234377791 -0.000018530071 -3508.18234500629 -0.000001228388 -3508.18234517236 -0.000000166069 -3508.18234522444 -0.000000052081 -3508.18234522877 -0.000000004324 -3508.18234522938 -0.000000000611 -3508.18234522958 -0.000000000202 -3508.18234522958 -0.000000000004 -3508.18234522958 0.000000000005 -3508.18234522952 0.000000000055 -3508.18234523 14 3.501305869954e+03 -1.301334204752e+04 3.647757817871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18328159304 -3508.18410640383 -0.000824810789 -3508.18412252907 -0.000016125236 -3508.18414675715 -0.000024228082 -3508.18416279238 -0.000016035234 -3508.18416393640 -0.000001144022 -3508.18416408647 -0.000000150070 -3508.18416413240 -0.000000045926 -3508.18416413661 -0.000000004207 -3508.18416413727 -0.000000000664 -3508.18416413740 -0.000000000133 -3508.18416413743 -0.000000000028 -3508.18416413744 -0.000000000008 -3508.18416413744 -0.000000000004 -3508.18416414 14 3.501299713844e+03 -1.301509242874e+04 3.648628163937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18517363069 -3508.18598289383 -0.000809263135 -3508.18599458657 -0.000011692744 -3508.18602306441 -0.000028477840 -3508.18603481404 -0.000011749626 -3508.18603577667 -0.000000962632 -3508.18603590270 -0.000000126028 -3508.18603594041 -0.000000037717 -3508.18603594405 -0.000000003640 -3508.18603594467 -0.000000000622 -3508.18603594481 -0.000000000138 -3508.18603594487 -0.000000000053 -3508.18603594483 0.000000000038 -3508.18603594486 -0.000000000031 -3508.18603594 14 3.501289492028e+03 -1.301681574466e+04 3.649487599875e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18708566124 -3508.18786807251 -0.000782411280 -3508.18787594314 -0.000007870625 -3508.18790855559 -0.000032612448 -3508.18791805216 -0.000009496573 -3508.18791889522 -0.000000843061 -3508.18791900443 -0.000000109208 -3508.18791903608 -0.000000031648 -3508.18791903955 -0.000000003477 -3508.18791904008 -0.000000000528 -3508.18791904023 -0.000000000147 -3508.18791904025 -0.000000000021 -3508.18791904024 0.000000000006 -3508.18791904028 -0.000000000033 -3508.18791904 14 3.501289627319e+03 -1.301870566323e+04 3.650424117578e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.18897632906 -3508.18972311157 -0.000746782507 -3508.18972735999 -0.000004248428 -3508.18976167111 -0.000034311115 -3508.18976856171 -0.000006890603 -3508.18976929584 -0.000000734129 -3508.18976938506 -0.000000089221 -3508.18976941026 -0.000000025197 -3508.18976941326 -0.000000002997 -3508.18976941378 -0.000000000521 -3508.18976941390 -0.000000000126 -3508.18976941397 -0.000000000068 -3508.18976941394 0.000000000029 -3508.18976941395 -0.000000000004 -3508.18976941 14 3.501286716787e+03 -1.302058951458e+04 3.651359170503e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.19081385609 -3508.19150205331 -0.000688197220 -3508.19150200323 0.000000050084 -3508.19153930308 -0.000037299855 -3508.19154437352 -0.000005070433 -3508.19154498257 -0.000000609057 -3508.19154505697 -0.000000074401 -3508.19154507697 -0.000000020000 -3508.19154507967 -0.000000002694 -3508.19154508019 -0.000000000518 -3508.19154508023 -0.000000000042 -3508.19154508029 -0.000000000062 -3508.19154508027 0.000000000019 -3508.19154508028 -0.000000000014 -3508.19154508 14 3.501295985229e+03 -1.302266198313e+04 3.652381077155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.19253994382 -3508.19317252149 -0.000632577674 -3508.19317093619 0.000001585300 -3508.19320606730 -0.000035131110 -3508.19320977822 -0.000003710924 -3508.19321032192 -0.000000543698 -3508.19321038021 -0.000000058288 -3508.19321039543 -0.000000015221 -3508.19321039751 -0.000000002080 -3508.19321039794 -0.000000000428 -3508.19321039801 -0.000000000075 -3508.19321039803 -0.000000000014 -3508.19321039800 0.000000000024 -3508.19321039807 -0.000000000069 -3508.19321040 14 3.501301620639e+03 -1.302470823626e+04 3.653391417929e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.19416070393 -3508.19470617658 -0.000545472650 -3508.19470058203 0.000005594546 -3508.19473713521 -0.000036553172 -3508.19473961696 -0.000002481752 -3508.19474002805 -0.000000411093 -3508.19474007404 -0.000000045994 -3508.19474008508 -0.000000011039 -3508.19474008691 -0.000000001823 -3508.19474008729 -0.000000000384 -3508.19474008735 -0.000000000056 -3508.19474008734 0.000000000004 -3508.19474008737 -0.000000000030 -3508.19474008732 0.000000000057 -3508.19474009 14 3.501321389484e+03 -1.302694795718e+04 3.654489986176e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.19559813582 -3508.19609097983 -0.000492844008 -3508.19608746102 0.000003518812 -3508.19611667941 -0.000029218390 -3508.19611867830 -0.000001998887 -3508.19611906342 -0.000000385128 -3508.19611909816 -0.000000034738 -3508.19611910623 -0.000000008064 -3508.19611910742 -0.000000001195 -3508.19611910773 -0.000000000309 -3508.19611910779 -0.000000000059 -3508.19611910779 -0.000000000002 -3508.19611910781 -0.000000000017 -3508.19611911 13 3.501333352939e+03 -1.302904736214e+04 3.655522294396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.19690385127 -3508.19731225980 -0.000408408534 -3508.19730487364 0.000007386166 -3508.19733640055 -0.000031526909 -3508.19733773567 -0.000001335129 -3508.19733799662 -0.000000260950 -3508.19733802255 -0.000000025924 -3508.19733802791 -0.000000005357 -3508.19733802892 -0.000000001019 -3508.19733802915 -0.000000000225 -3508.19733802918 -0.000000000026 -3508.19733802922 -0.000000000040 -3508.19733802915 0.000000000062 -3508.19733803 13 3.501359398946e+03 -1.303130508555e+04 3.656626301394e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.19799663779 -3508.19838499493 -0.000388357138 -3508.19838199560 0.000002999325 -3508.19840437093 -0.000022375327 -3508.19840567255 -0.000001301623 -3508.19840594576 -0.000000273210 -3508.19840596977 -0.000000024002 -3508.19840597413 -0.000000004364 -3508.19840597503 -0.000000000903 -3508.19840597516 -0.000000000131 -3508.19840597520 -0.000000000035 -3508.19840597520 0.000000000002 -3508.19840597524 -0.000000000045 -3508.19840598 13 3.501377557673e+03 -1.303328739644e+04 3.657595882719e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.19895701461 -3508.19930042134 -0.000343406721 -3508.19929729359 0.000003127743 -3508.19931915593 -0.000021862335 -3508.19932058823 -0.000001432301 -3508.19932080420 -0.000000215974 -3508.19932082165 -0.000000017447 -3508.19932082540 -0.000000003754 -3508.19932082609 -0.000000000690 -3508.19932082616 -0.000000000069 -3508.19932082618 -0.000000000020 -3508.19932082622 -0.000000000041 -3508.19932082619 0.000000000033 -3508.19932083 13 3.501386849078e+03 -1.303514957673e+04 3.658515079980e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.19971289930 -3508.20005632674 -0.000343427437 -3508.20005169076 0.000004635985 -3508.20007797019 -0.000026279432 -3508.20007921810 -0.000001247909 -3508.20007942024 -0.000000202140 -3508.20007944385 -0.000000023609 -3508.20007944644 -0.000000002599 -3508.20007944684 -0.000000000397 -3508.20007944694 -0.000000000095 -3508.20007944692 0.000000000014 -3508.20007944693 -0.000000000007 -3508.20007944694 -0.000000000007 -3508.20007945 13 3.501430493115e+03 -1.303710938217e+04 3.659456853774e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20049286979 -3508.20080515692 -0.000312287136 -3508.20080998208 -0.000004825151 -3508.20081636224 -0.000006380164 -3508.20081952645 -0.000003164213 -3508.20081969868 -0.000000172232 -3508.20081971370 -0.000000015016 -3508.20081971687 -0.000000003167 -3508.20081971762 -0.000000000755 -3508.20081971769 -0.000000000067 -3508.20081971771 -0.000000000024 -3508.20081971776 -0.000000000045 -3508.20081971775 0.000000000008 -3508.20081972 13 3.501413113061e+03 -1.303826313606e+04 3.660041372084e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20118588054 -3508.20146079815 -0.000274917610 -3508.20145913367 0.000001664484 -3508.20147381586 -0.000014682195 -3508.20147489310 -0.000001077244 -3508.20147501692 -0.000000123819 -3508.20147502537 -0.000000008446 -3508.20147502655 -0.000000001186 -3508.20147502683 -0.000000000276 -3508.20147502691 -0.000000000083 -3508.20147502686 0.000000000053 -3508.20147502691 -0.000000000044 -3508.20147502687 0.000000000037 -3508.20147503 13 3.501434919441e+03 -1.303971167691e+04 3.660745171354e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20174580604 -3508.20202608059 -0.000280274545 -3508.20202666959 -0.000000589000 -3508.20203748705 -0.000010817464 -3508.20203890419 -0.000001417141 -3508.20203904826 -0.000000144066 -3508.20203905662 -0.000000008360 -3508.20203905812 -0.000000001506 -3508.20203905854 -0.000000000414 -3508.20203905859 -0.000000000058 -3508.20203905861 -0.000000000015 -3508.20203905859 0.000000000020 -3508.20203905862 -0.000000000026 -3508.20203906 13 3.501446452220e+03 -1.304094664550e+04 3.661351253648e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20216610634 -3508.20249756036 -0.000331454027 -3508.20250222592 -0.000004665559 -3508.20251244984 -0.000010223921 -3508.20251305845 -0.000000608605 -3508.20251330017 -0.000000241722 -3508.20251330914 -0.000000008973 -3508.20251331048 -0.000000001335 -3508.20251331072 -0.000000000239 -3508.20251331069 0.000000000029 -3508.20251331070 -0.000000000013 -3508.20251331076 -0.000000000055 -3508.20251331073 0.000000000031 -3508.20251331 13 3.501435455534e+03 -1.304168888179e+04 3.661724567316e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20244350122 -3508.20288092022 -0.000437418994 -3508.20288304825 -0.000002128038 -3508.20290549710 -0.000022448849 -3508.20290823676 -0.000002739659 -3508.20290859089 -0.000000354134 -3508.20290861375 -0.000000022853 -3508.20290861696 -0.000000003215 -3508.20290861773 -0.000000000766 -3508.20290861776 -0.000000000029 -3508.20290861780 -0.000000000045 -3508.20290861779 0.000000000014 -3508.20290861776 0.000000000024 -3508.20290862 13 3.501463313828e+03 -1.304293507012e+04 3.662328211106e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20280137923 -3508.20327139025 -0.000470011016 -3508.20328390826 -0.000012518018 -3508.20329323361 -0.000009325343 -3508.20329370229 -0.000000468684 -3508.20329391887 -0.000000216578 -3508.20329393612 -0.000000017255 -3508.20329393818 -0.000000002055 -3508.20329393856 -0.000000000386 -3508.20329393866 -0.000000000095 -3508.20329393865 0.000000000011 -3508.20329393864 0.000000000011 -3508.20329393868 -0.000000000047 -3508.20329394 13 3.501440070573e+03 -1.304316272978e+04 3.662451513431e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20337952838 -3508.20373551315 -0.000355984772 -3508.20373985633 -0.000004343181 -3508.20375016369 -0.000010307363 -3508.20375302181 -0.000002858118 -3508.20375324838 -0.000000226564 -3508.20375326446 -0.000000016089 -3508.20375326712 -0.000000002655 -3508.20375326785 -0.000000000727 -3508.20375326797 -0.000000000122 -3508.20375326794 0.000000000024 -3508.20375326801 -0.000000000069 -3508.20375326799 0.000000000026 -3508.20375327 13 3.501455402597e+03 -1.304410370864e+04 3.662911188339e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20385681685 -3508.20415592425 -0.000299107394 -3508.20416411234 -0.000008188090 -3508.20416661562 -0.000002503280 -3508.20416702915 -0.000000413536 -3508.20416716342 -0.000000134271 -3508.20416716947 -0.000000006043 -3508.20416717038 -0.000000000913 -3508.20416717059 -0.000000000213 -3508.20416717059 0.000000000000 -3508.20416717063 -0.000000000040 -3508.20416717063 0.000000000004 -3508.20416717 12 3.501451740230e+03 -1.304469315087e+04 3.663205688038e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20423610278 -3508.20453663406 -0.000300531281 -3508.20453887362 -0.000002239562 -3508.20454796769 -0.000009094070 -3508.20454991989 -0.000001952202 -3508.20455006585 -0.000000145960 -3508.20455007389 -0.000000008042 -3508.20455007530 -0.000000001404 -3508.20455007549 -0.000000000188 -3508.20455007557 -0.000000000086 -3508.20455007556 0.000000000017 -3508.20455007556 -0.000000000003 -3508.20455007560 -0.000000000038 -3508.20455008 13 3.501451188985e+03 -1.304555698012e+04 3.663635159322e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20450064797 -3508.20487266919 -0.000372021217 -3508.20488122854 -0.000008559354 -3508.20489007631 -0.000008847775 -3508.20489061954 -0.000000543223 -3508.20489075124 -0.000000131704 -3508.20489075990 -0.000000008657 -3508.20489076219 -0.000000002296 -3508.20489076248 -0.000000000284 -3508.20489076247 0.000000000009 -3508.20489076249 -0.000000000018 -3508.20489076255 -0.000000000060 -3508.20489076257 -0.000000000027 -3508.20489076 13 3.501458029436e+03 -1.304631535287e+04 3.664009749448e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20481164209 -3508.20520213588 -0.000390493790 -3508.20520205031 0.000000085577 -3508.20522097172 -0.000018921415 -3508.20522238870 -0.000001416984 -3508.20522269331 -0.000000304601 -3508.20522270743 -0.000000014121 -3508.20522271005 -0.000000002625 -3508.20522271046 -0.000000000407 -3508.20522271055 -0.000000000093 -3508.20522271053 0.000000000024 -3508.20522271057 -0.000000000045 -3508.20522271058 -0.000000000005 -3508.20522271 13 3.501451319188e+03 -1.304699443402e+04 3.664347575056e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20516606566 -3508.20554225458 -0.000376188920 -3508.20555027821 -0.000008023627 -3508.20555980538 -0.000009527175 -3508.20556031183 -0.000000506448 -3508.20556045194 -0.000000140115 -3508.20556046016 -0.000000008214 -3508.20556046232 -0.000000002167 -3508.20556046260 -0.000000000275 -3508.20556046260 0.000000000004 -3508.20556046266 -0.000000000067 -3508.20556046267 -0.000000000011 -3508.20556046268 -0.000000000004 -3508.20556046 13 3.501458542805e+03 -1.304774234617e+04 3.664718556198e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20560506935 -3508.20588694121 -0.000281871869 -3508.20589076431 -0.000003823099 -3508.20589700905 -0.000006244733 -3508.20589908685 -0.000002077806 -3508.20589925333 -0.000000166474 -3508.20589926142 -0.000000008096 -3508.20589926273 -0.000000001304 -3508.20589926290 -0.000000000171 -3508.20589926293 -0.000000000033 -3508.20589926294 -0.000000000005 -3508.20589926293 0.000000000001 -3508.20589926293 0.000000000005 -3508.20589926 13 3.501459085706e+03 -1.304855499332e+04 3.665118647354e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20592134652 -3508.20620995138 -0.000288604851 -3508.20621742841 -0.000007477034 -3508.20622092473 -0.000003496321 -3508.20622150652 -0.000000581788 -3508.20622163412 -0.000000127601 -3508.20622164089 -0.000000006769 -3508.20622164216 -0.000000001274 -3508.20622164232 -0.000000000154 -3508.20622164236 -0.000000000040 -3508.20622164233 0.000000000032 -3508.20622164234 -0.000000000010 -3508.20622164235 -0.000000000015 -3508.20622164 13 3.501459406412e+03 -1.304940961714e+04 3.665545656399e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20625716441 -3508.20651992688 -0.000262762470 -3508.20652612473 -0.000006197854 -3508.20653025496 -0.000004130235 -3508.20653076691 -0.000000511941 -3508.20653089789 -0.000000130985 -3508.20653090349 -0.000000005603 -3508.20653090445 -0.000000000957 -3508.20653090464 -0.000000000194 -3508.20653090463 0.000000000019 -3508.20653090465 -0.000000000021 -3508.20653090458 0.000000000062 -3508.20653090 12 3.501464587034e+03 -1.305032927357e+04 3.665998270634e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20652227735 -3508.20681442816 -0.000292150810 -3508.20682157756 -0.000007149395 -3508.20682554354 -0.000003965984 -3508.20682609873 -0.000000555192 -3508.20682622368 -0.000000124948 -3508.20682623007 -0.000000006385 -3508.20682623133 -0.000000001263 -3508.20682623150 -0.000000000174 -3508.20682623153 -0.000000000028 -3508.20682623154 -0.000000000007 -3508.20682623154 0.000000000001 -3508.20682623153 0.000000000004 -3508.20682623 13 3.501461190988e+03 -1.305109178745e+04 3.666379666735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20680422485 -3508.20709713003 -0.000292905186 -3508.20710428506 -0.000007155029 -3508.20710899581 -0.000004710747 -3508.20710952728 -0.000000531470 -3508.20710969572 -0.000000168444 -3508.20710970272 -0.000000006999 -3508.20710970390 -0.000000001177 -3508.20710970410 -0.000000000198 -3508.20710970417 -0.000000000069 -3508.20710970417 0.000000000000 -3508.20710970416 0.000000000011 -3508.20710970415 0.000000000005 -3508.20710970 13 3.501468743222e+03 -1.305200512422e+04 3.666829365700e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20706254991 -3508.20737204402 -0.000309494108 -3508.20737959418 -0.000007550159 -3508.20738384478 -0.000004250597 -3508.20738432098 -0.000000476205 -3508.20738446302 -0.000000142039 -3508.20738447058 -0.000000007557 -3508.20738447214 -0.000000001559 -3508.20738447230 -0.000000000158 -3508.20738447236 -0.000000000064 -3508.20738447234 0.000000000020 -3508.20738447236 -0.000000000015 -3508.20738447236 -0.000000000008 -3508.20738447 13 3.501465488064e+03 -1.305267234058e+04 3.667161137134e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20733043453 -3508.20764062122 -0.000310186681 -3508.20764765145 -0.000007030232 -3508.20765311520 -0.000005463757 -3508.20765371990 -0.000000604699 -3508.20765388987 -0.000000169971 -3508.20765389769 -0.000000007819 -3508.20765389897 -0.000000001281 -3508.20765389925 -0.000000000276 -3508.20765389926 -0.000000000010 -3508.20765389927 -0.000000000008 -3508.20765389934 -0.000000000074 -3508.20765389928 0.000000000065 -3508.20765390 13 3.501470057651e+03 -1.305351805094e+04 3.667580481475e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20761629961 -3508.20790861214 -0.000292312532 -3508.20791632712 -0.000007714978 -3508.20791957072 -0.000003243596 -3508.20792000827 -0.000000437552 -3508.20792010739 -0.000000099123 -3508.20792011401 -0.000000006619 -3508.20792011541 -0.000000001397 -3508.20792011561 -0.000000000197 -3508.20792011561 -0.000000000008 -3508.20792011563 -0.000000000016 -3508.20792011565 -0.000000000020 -3508.20792011560 0.000000000047 -3508.20792012 13 3.501470776829e+03 -1.305419130874e+04 3.667911813245e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20787280004 -3508.20816835234 -0.000295552296 -3508.20817444382 -0.000006091483 -3508.20818021386 -0.000005770036 -3508.20818083032 -0.000000616466 -3508.20818096753 -0.000000137205 -3508.20818097574 -0.000000008213 -3508.20818097697 -0.000000001231 -3508.20818097713 -0.000000000158 -3508.20818097713 -0.000000000004 -3508.20818097715 -0.000000000015 -3508.20818097715 0.000000000002 -3508.20818098 12 3.501471486360e+03 -1.305503099737e+04 3.668330805949e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20815422182 -3508.20842614917 -0.000271927355 -3508.20843412994 -0.000007980771 -3508.20843631777 -0.000002187823 -3508.20843677785 -0.000000460081 -3508.20843683931 -0.000000061465 -3508.20843684430 -0.000000004988 -3508.20843684549 -0.000000001187 -3508.20843684568 -0.000000000196 -3508.20843684572 -0.000000000037 -3508.20843684569 0.000000000031 -3508.20843684573 -0.000000000036 -3508.20843685 12 3.501474463073e+03 -1.305571768854e+04 3.668667786808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20838416946 -3508.20867324871 -0.000289079250 -3508.20867871576 -0.000005467055 -3508.20868181010 -0.000003094339 -3508.20868564300 -0.000003832894 -3508.20868576916 -0.000000126162 -3508.20868577812 -0.000000008965 -3508.20868577933 -0.000000001208 -3508.20868577948 -0.000000000149 -3508.20868577950 -0.000000000023 -3508.20868577944 0.000000000063 -3508.20868577952 -0.000000000080 -3508.20868578 12 3.501473652987e+03 -1.305657755795e+04 3.669097227229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20864585464 -3508.20891732546 -0.000271470823 -3508.20892590755 -0.000008582087 -3508.20892764013 -0.000001732576 -3508.20892812299 -0.000000482860 -3508.20892816619 -0.000000043204 -3508.20892816964 -0.000000003450 -3508.20892817037 -0.000000000729 -3508.20892817051 -0.000000000146 -3508.20892817052 -0.000000000009 -3508.20892817051 0.000000000018 -3508.20892817061 -0.000000000100 -3508.20892817 12 3.501477181239e+03 -1.305722632791e+04 3.669415604816e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20885161116 -3508.20914953120 -0.000297920033 -3508.20915436647 -0.000004835269 -3508.20915968613 -0.000005319663 -3508.20916269966 -0.000003013536 -3508.20916283747 -0.000000137808 -3508.20916284783 -0.000000010353 -3508.20916284904 -0.000000001215 -3508.20916284928 -0.000000000243 -3508.20916284940 -0.000000000116 -3508.20916284938 0.000000000016 -3508.20916284935 0.000000000036 -3508.20916284931 0.000000000038 -3508.20916285 13 3.501476422217e+03 -1.305806950873e+04 3.669835975084e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20909180281 -3508.20937831015 -0.000286507342 -3508.20938767887 -0.000009368723 -3508.20938948604 -0.000001807170 -3508.20938997217 -0.000000486125 -3508.20939002699 -0.000000054826 -3508.20939003123 -0.000000004237 -3508.20939003221 -0.000000000976 -3508.20939003239 -0.000000000178 -3508.20939003246 -0.000000000072 -3508.20939003239 0.000000000066 -3508.20939003247 -0.000000000080 -3508.20939003244 0.000000000033 -3508.20939003 13 3.501478653554e+03 -1.305864850921e+04 3.670121119956e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20929066116 -3508.20959824640 -0.000307585236 -3508.20960332558 -0.000005079183 -3508.20960908760 -0.000005762025 -3508.20961198539 -0.000002897787 -3508.20961213090 -0.000000145507 -3508.20961214205 -0.000000011148 -3508.20961214348 -0.000000001439 -3508.20961214384 -0.000000000361 -3508.20961214378 0.000000000064 -3508.20961214381 -0.000000000029 -3508.20961214383 -0.000000000023 -3508.20961214386 -0.000000000025 -3508.20961214 13 3.501479820032e+03 -1.305942422120e+04 3.670505819738e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20952601625 -3508.20981891868 -0.000292902425 -3508.20982860188 -0.000009683201 -3508.20983028697 -0.000001685093 -3508.20983074110 -0.000000454132 -3508.20983080236 -0.000000061254 -3508.20983080628 -0.000000003923 -3508.20983080747 -0.000000001186 -3508.20983080771 -0.000000000241 -3508.20983080780 -0.000000000095 -3508.20983080780 -0.000000000002 -3508.20983080783 -0.000000000031 -3508.20983080783 0.000000000005 -3508.20983081 13 3.501479485380e+03 -1.305998947541e+04 3.670786175804e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20973487417 -3508.21003321271 -0.000298338542 -3508.21004020927 -0.000006996554 -3508.21004523279 -0.000005023524 -3508.21004580521 -0.000000572423 -3508.21004592848 -0.000000123269 -3508.21004593729 -0.000000008804 -3508.21004593860 -0.000000001317 -3508.21004593872 -0.000000000115 -3508.21004593878 -0.000000000058 -3508.21004593879 -0.000000000018 -3508.21004593876 0.000000000035 -3508.21004594 12 3.501482526724e+03 -1.306070310810e+04 3.671138970838e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.20995478748 -3508.21024404891 -0.000289261434 -3508.21025281089 -0.000008761984 -3508.21025509111 -0.000002280217 -3508.21025559241 -0.000000501297 -3508.21025567501 -0.000000082603 -3508.21025568049 -0.000000005480 -3508.21025568185 -0.000000001362 -3508.21025568207 -0.000000000220 -3508.21025568212 -0.000000000047 -3508.21025568211 0.000000000011 -3508.21025568213 -0.000000000025 -3508.21025568214 -0.000000000009 -3508.21025568 13 3.501481489375e+03 -1.306134391988e+04 3.671456144489e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21011634869 -3508.21043733290 -0.000320984211 -3508.21044656774 -0.000009234838 -3508.21045011958 -0.000003551840 -3508.21045083705 -0.000000717474 -3508.21045097417 -0.000000137116 -3508.21045098207 -0.000000007899 -3508.21045098328 -0.000000001213 -3508.21045098343 -0.000000000155 -3508.21045098351 -0.000000000075 -3508.21045098346 0.000000000047 -3508.21045098344 0.000000000020 -3508.21045098 12 3.501482707590e+03 -1.306199513867e+04 3.671782291858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21031246511 -3508.21062728674 -0.000314821628 -3508.21063399377 -0.000006707029 -3508.21064094654 -0.000006952767 -3508.21064136201 -0.000000415477 -3508.21064148546 -0.000000123448 -3508.21064149281 -0.000000007345 -3508.21064149417 -0.000000001367 -3508.21064149446 -0.000000000290 -3508.21064149447 -0.000000000007 -3508.21064149453 -0.000000000058 -3508.21064149453 -0.000000000005 -3508.21064149451 0.000000000023 -3508.21064149 13 3.501485266494e+03 -1.306262308177e+04 3.672085742419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21048307467 -3508.21081337961 -0.000330304937 -3508.21082208673 -0.000008707118 -3508.21082779095 -0.000005704221 -3508.21082835657 -0.000000565619 -3508.21082857985 -0.000000223285 -3508.21082858973 -0.000000009883 -3508.21082859122 -0.000000001491 -3508.21082859163 -0.000000000401 -3508.21082859166 -0.000000000035 -3508.21082859168 -0.000000000016 -3508.21082859168 -0.000000000002 -3508.21082859167 0.000000000013 -3508.21082859 13 3.501481879025e+03 -1.306318078243e+04 3.672372277449e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21069747136 -3508.21101088890 -0.000313417532 -3508.21101824146 -0.000007352566 -3508.21102428138 -0.000006039913 -3508.21102469352 -0.000000412141 -3508.21102482134 -0.000000127819 -3508.21102482849 -0.000000007150 -3508.21102482967 -0.000000001189 -3508.21102482991 -0.000000000240 -3508.21102483001 -0.000000000095 -3508.21102483000 0.000000000005 -3508.21102483001 -0.000000000007 -3508.21102483001 -0.000000000002 -3508.21102483 13 3.501485704011e+03 -1.306368007061e+04 3.672610442744e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21090506455 -3508.21119202806 -0.000286963503 -3508.21120066532 -0.000008637263 -3508.21120348732 -0.000002821997 -3508.21120395737 -0.000000470056 -3508.21120407809 -0.000000120714 -3508.21120408337 -0.000000005290 -3508.21120408508 -0.000000001701 -3508.21120408527 -0.000000000196 -3508.21120408532 -0.000000000051 -3508.21120408526 0.000000000057 -3508.21120408530 -0.000000000031 -3508.21120408532 -0.000000000026 -3508.21120409 13 3.501486741160e+03 -1.306454996707e+04 3.673046471887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21103371639 -3508.21136629497 -0.000332578580 -3508.21137458668 -0.000008291712 -3508.21138012812 -0.000005541440 -3508.21138074615 -0.000000618027 -3508.21138091823 -0.000000172085 -3508.21138092781 -0.000000009579 -3508.21138092939 -0.000000001577 -3508.21138092959 -0.000000000200 -3508.21138092959 0.000000000003 -3508.21138092962 -0.000000000030 -3508.21138092959 0.000000000022 -3508.21138093 12 3.501483306405e+03 -1.306483457772e+04 3.673185883428e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21122766338 -3508.21153053071 -0.000302867331 -3508.21153876036 -0.000008229653 -3508.21154364144 -0.000004881074 -3508.21154414399 -0.000000502552 -3508.21154426538 -0.000000121394 -3508.21154427002 -0.000000004633 -3508.21154427157 -0.000000001551 -3508.21154427175 -0.000000000180 -3508.21154427180 -0.000000000053 -3508.21154427175 0.000000000049 -3508.21154427175 -0.000000000005 -3508.21154427175 0.000000000004 -3508.21154427 13 3.501490330451e+03 -1.306590347349e+04 3.673714806387e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21140714380 -3508.21170349378 -0.000296349980 -3508.21170967139 -0.000006177604 -3508.21171643850 -0.000006767114 -3508.21171691912 -0.000000480614 -3508.21171706439 -0.000000145274 -3508.21171707684 -0.000000012447 -3508.21171707840 -0.000000001559 -3508.21171707858 -0.000000000186 -3508.21171707866 -0.000000000075 -3508.21171707868 -0.000000000018 -3508.21171707869 -0.000000000011 -3508.21171707871 -0.000000000022 -3508.21171708 13 3.501485322086e+03 -1.306610378567e+04 3.673814302927e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21144457370 -3508.21183066972 -0.000386096022 -3508.21184143562 -0.000010765906 -3508.21184788311 -0.000006447485 -3508.21184844249 -0.000000559381 -3508.21184859350 -0.000000151013 -3508.21184860590 -0.000000012400 -3508.21184860733 -0.000000001424 -3508.21184860757 -0.000000000242 -3508.21184860764 -0.000000000070 -3508.21184860761 0.000000000034 -3508.21184860759 0.000000000015 -3508.21184861 12 3.501486793996e+03 -1.306708383658e+04 3.674303298898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21168587977 -3508.21199219038 -0.000306310610 -3508.21199822148 -0.000006031100 -3508.21200644017 -0.000008218694 -3508.21200684712 -0.000000406945 -3508.21200691532 -0.000000068206 -3508.21200692237 -0.000000007049 -3508.21200692385 -0.000000001479 -3508.21200692415 -0.000000000299 -3508.21200692418 -0.000000000031 -3508.21200692419 -0.000000000008 -3508.21200692422 -0.000000000036 -3508.21200692421 0.000000000011 -3508.21200692 13 3.501492607378e+03 -1.306741136592e+04 3.674457237739e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21178262367 -3508.21213141129 -0.000348787626 -3508.21213777429 -0.000006362997 -3508.21214801997 -0.000010245681 -3508.21214864097 -0.000000620998 -3508.21214887978 -0.000000238811 -3508.21214889044 -0.000000010660 -3508.21214889219 -0.000000001746 -3508.21214889248 -0.000000000291 -3508.21214889251 -0.000000000035 -3508.21214889249 0.000000000018 -3508.21214889253 -0.000000000035 -3508.21214889251 0.000000000016 -3508.21214889 13 3.501484828953e+03 -1.306807978342e+04 3.674797278672e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21193217127 -3508.21228168538 -0.000349514101 -3508.21229291445 -0.000011229070 -3508.21229534130 -0.000002426855 -3508.21229592091 -0.000000579612 -3508.21229604329 -0.000000122376 -3508.21229604980 -0.000000006510 -3508.21229605127 -0.000000001470 -3508.21229605137 -0.000000000104 -3508.21229605145 -0.000000000077 -3508.21229605144 0.000000000014 -3508.21229605144 -0.000000000004 -3508.21229605 12 3.501490603983e+03 -1.306852851287e+04 3.675013868314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21211016657 -3508.21241296795 -0.000302801373 -3508.21241780627 -0.000004838325 -3508.21242722943 -0.000009423158 -3508.21242773119 -0.000000501759 -3508.21242790969 -0.000000178495 -3508.21242792059 -0.000000010906 -3508.21242792287 -0.000000002277 -3508.21242792345 -0.000000000580 -3508.21242792361 -0.000000000162 -3508.21242792366 -0.000000000051 -3508.21242792363 0.000000000035 -3508.21242792363 -0.000000000004 -3508.21242792 13 3.501492845982e+03 -1.306923669429e+04 3.675364218341e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21215788326 -3508.21254087842 -0.000382995164 -3508.21255232507 -0.000011446647 -3508.21255665190 -0.000004326831 -3508.21255733728 -0.000000685380 -3508.21255747594 -0.000000138661 -3508.21255748709 -0.000000011153 -3508.21255748899 -0.000000001894 -3508.21255748913 -0.000000000137 -3508.21255748913 -0.000000000005 -3508.21255748917 -0.000000000040 -3508.21255748918 -0.000000000014 -3508.21255748920 -0.000000000013 -3508.21255749 13 3.501485466258e+03 -1.306992946779e+04 3.675713361601e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21238477452 -3508.21271931617 -0.000334541654 -3508.21272692312 -0.000007606948 -3508.21273082901 -0.000003905890 -3508.21273130552 -0.000000476509 -3508.21273142879 -0.000000123272 -3508.21273143559 -0.000000006799 -3508.21273143732 -0.000000001730 -3508.21273143775 -0.000000000433 -3508.21273143783 -0.000000000075 -3508.21273143787 -0.000000000045 -3508.21273143792 -0.000000000042 -3508.21273143790 0.000000000014 -3508.21273143790 0.000000000004 -3508.21273144 14 3.501496192988e+03 -1.307045294843e+04 3.675964272526e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21245358633 -3508.21281542246 -0.000361836124 -3508.21282329774 -0.000007875284 -3508.21283167328 -0.000008375537 -3508.21283224113 -0.000000567858 -3508.21283243703 -0.000000195902 -3508.21283244926 -0.000000012222 -3508.21283245100 -0.000000001743 -3508.21283245131 -0.000000000316 -3508.21283245131 0.000000000005 -3508.21283245135 -0.000000000042 -3508.21283245130 0.000000000047 -3508.21283245 12 3.501488549919e+03 -1.307139502588e+04 3.676439943106e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21253158374 -3508.21292992313 -0.000398339385 -3508.21294052719 -0.000010604064 -3508.21294538242 -0.000004855232 -3508.21294577057 -0.000000388147 -3508.21294591164 -0.000000141068 -3508.21294591859 -0.000000006956 -3508.21294591974 -0.000000001146 -3508.21294592005 -0.000000000308 -3508.21294592004 0.000000000005 -3508.21294592006 -0.000000000014 -3508.21294592007 -0.000000000012 -3508.21294592004 0.000000000026 -3508.21294592 13 3.501485955120e+03 -1.307170050826e+04 3.676589640656e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21269922049 -3508.21301727079 -0.000318050304 -3508.21302309156 -0.000005820761 -3508.21303295133 -0.000009859778 -3508.21303338718 -0.000000435844 -3508.21303360243 -0.000000215257 -3508.21303361173 -0.000000009291 -3508.21303361337 -0.000000001649 -3508.21303361380 -0.000000000427 -3508.21303361384 -0.000000000037 -3508.21303361388 -0.000000000044 -3508.21303361391 -0.000000000024 -3508.21303361386 0.000000000050 -3508.21303361390 -0.000000000048 -3508.21303361 14 3.501501594045e+03 -1.307256189686e+04 3.677009789957e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21268609541 -3508.21312298533 -0.000436889921 -3508.21313218463 -0.000009199296 -3508.21314117399 -0.000008989361 -3508.21314174780 -0.000000573815 -3508.21314202333 -0.000000275532 -3508.21314203152 -0.000000008183 -3508.21314203394 -0.000000002428 -3508.21314203425 -0.000000000301 -3508.21314203423 0.000000000012 -3508.21314203423 0.000000000006 -3508.21314203428 -0.000000000049 -3508.21314203422 0.000000000054 -3508.21314203 13 3.501485783427e+03 -1.307288439262e+04 3.677176695700e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21288949605 -3508.21321537520 -0.000325879152 -3508.21322476020 -0.000009384998 -3508.21322777362 -0.000003013423 -3508.21322820141 -0.000000427786 -3508.21322831991 -0.000000118498 -3508.21322832555 -0.000000005643 -3508.21322832646 -0.000000000913 -3508.21322832668 -0.000000000213 -3508.21322832671 -0.000000000029 -3508.21322832667 0.000000000031 -3508.21322832670 -0.000000000029 -3508.21322832669 0.000000000015 -3508.21322833 13 3.501496782220e+03 -1.307369505465e+04 3.677573769982e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21292580544 -3508.21330476351 -0.000378958070 -3508.21331188952 -0.000007126013 -3508.21332062155 -0.000008732031 -3508.21332112278 -0.000000501221 -3508.21332129152 -0.000000168741 -3508.21332129988 -0.000000008365 -3508.21332130128 -0.000000001402 -3508.21332130152 -0.000000000234 -3508.21332130154 -0.000000000022 -3508.21332130157 -0.000000000026 -3508.21332130152 0.000000000047 -3508.21332130160 -0.000000000079 -3508.21332130 13 3.501495482101e+03 -1.307419698523e+04 3.677822957052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21301950301 -3508.21338384392 -0.000364340905 -3508.21339397879 -0.000010134879 -3508.21339812639 -0.000004147594 -3508.21339876230 -0.000000635913 -3508.21339894627 -0.000000183968 -3508.21339895312 -0.000000006850 -3508.21339895551 -0.000000002389 -3508.21339895582 -0.000000000313 -3508.21339895590 -0.000000000078 -3508.21339895586 0.000000000036 -3508.21339895582 0.000000000047 -3508.21339895584 -0.000000000022 -3508.21339896 13 3.501490891469e+03 -1.307504794702e+04 3.678247081245e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21312368156 -3508.21346200218 -0.000338320618 -3508.21346745601 -0.000005453828 -3508.21347688465 -0.000009428639 -3508.21347738649 -0.000000501843 -3508.21347754464 -0.000000158154 -3508.21347755507 -0.000000010426 -3508.21347755683 -0.000000001763 -3508.21347755715 -0.000000000323 -3508.21347755720 -0.000000000043 -3508.21347755721 -0.000000000011 -3508.21347755722 -0.000000000015 -3508.21347755727 -0.000000000045 -3508.21347756 13 3.501501629464e+03 -1.307565770387e+04 3.678546947186e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21311322364 -3508.21351203251 -0.000398808872 -3508.21352554489 -0.000013512383 -3508.21352938786 -0.000003842967 -3508.21353025802 -0.000000870155 -3508.21353044576 -0.000000187744 -3508.21353045758 -0.000000011823 -3508.21353046269 -0.000000005111 -3508.21353046349 -0.000000000791 -3508.21353046362 -0.000000000136 -3508.21353046367 -0.000000000045 -3508.21353046369 -0.000000000020 -3508.21353046363 0.000000000060 -3508.21353046 13 3.501485347770e+03 -1.307643886679e+04 3.678938286498e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21314198231 -3508.21355726432 -0.000415282003 -3508.21356334328 -0.000006078966 -3508.21357395840 -0.000010615113 -3508.21357702007 -0.000003061675 -3508.21357720376 -0.000000183693 -3508.21357721899 -0.000000015227 -3508.21357722176 -0.000000002772 -3508.21357722237 -0.000000000606 -3508.21357722252 -0.000000000155 -3508.21357722255 -0.000000000029 -3508.21357722253 0.000000000024 -3508.21357722253 -0.000000000003 -3508.21357722250 0.000000000035 -3508.21357722 14 3.501509788475e+03 -1.307717747921e+04 3.679298830392e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21314163202 -3508.21358527529 -0.000443643264 -3508.21360188790 -0.000016612607 -3508.21360717893 -0.000005291030 -3508.21360825329 -0.000001074369 -3508.21360849155 -0.000000238251 -3508.21360850683 -0.000000015287 -3508.21360850987 -0.000000003038 -3508.21360851053 -0.000000000664 -3508.21360851072 -0.000000000188 -3508.21360851076 -0.000000000037 -3508.21360851079 -0.000000000031 -3508.21360851079 -0.000000000002 -3508.21360851 13 3.501482905656e+03 -1.307724425703e+04 3.679338785056e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21328311507 -3508.21365534857 -0.000372233501 -3508.21365817329 -0.000002824717 -3508.21367260618 -0.000014432891 -3508.21367459302 -0.000001986838 -3508.21367474888 -0.000000155859 -3508.21367476360 -0.000000014722 -3508.21367476537 -0.000000001767 -3508.21367476570 -0.000000000327 -3508.21367476570 -0.000000000007 -3508.21367476569 0.000000000015 -3508.21367476574 -0.000000000055 -3508.21367476570 0.000000000040 -3508.21367476570 0.000000000000 -3508.21367477 14 3.501503978395e+03 -1.307818105122e+04 3.679796171704e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21341003958 -3508.21371285923 -0.000302819651 -3508.21372155734 -0.000008698107 -3508.21372572708 -0.000004169737 -3508.21372628578 -0.000000558702 -3508.21372640126 -0.000000115483 -3508.21372640795 -0.000000006690 -3508.21372640972 -0.000000001764 -3508.21372641001 -0.000000000287 -3508.21372641009 -0.000000000082 -3508.21372641009 -0.000000000002 -3508.21372641004 0.000000000048 -3508.21372641010 -0.000000000060 -3508.21372641 13 3.501499007133e+03 -1.307856030464e+04 3.679985190556e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21331969961 -3508.21373447797 -0.000414778356 -3508.21374056003 -0.000006082057 -3508.21374942053 -0.000008860505 -3508.21375265921 -0.000003238682 -3508.21375284877 -0.000000189553 -3508.21375286567 -0.000000016908 -3508.21375286816 -0.000000002490 -3508.21375286877 -0.000000000609 -3508.21375286885 -0.000000000078 -3508.21375286893 -0.000000000080 -3508.21375286894 -0.000000000007 -3508.21375286896 -0.000000000017 -3508.21375287 13 3.501495309807e+03 -1.307933095613e+04 3.680372268775e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21348813029 -3508.21378123219 -0.000293101897 -3508.21378692615 -0.000005693963 -3508.21379375449 -0.000006828340 -3508.21379420264 -0.000000448155 -3508.21379434265 -0.000000140008 -3508.21379435347 -0.000000010817 -3508.21379435541 -0.000000001937 -3508.21379435555 -0.000000000148 -3508.21379435556 -0.000000000002 -3508.21379435559 -0.000000000032 -3508.21379435566 -0.000000000069 -3508.21379436 12 3.501503289315e+03 -1.308011449942e+04 3.680756226192e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21331648054 -3508.21378124979 -0.000464769249 -3508.21378803405 -0.000006784259 -3508.21379734214 -0.000009308088 -3508.21380053381 -0.000003191678 -3508.21380074504 -0.000000211229 -3508.21380075968 -0.000000014636 -3508.21380076208 -0.000000002401 -3508.21380076247 -0.000000000386 -3508.21380076261 -0.000000000146 -3508.21380076263 -0.000000000015 -3508.21380076265 -0.000000000027 -3508.21380076266 -0.000000000009 -3508.21380076 13 3.501499737187e+03 -1.308093618315e+04 3.681163879540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21340453781 -3508.21377230316 -0.000367765342 -3508.21378267363 -0.000010370476 -3508.21378777357 -0.000005099934 -3508.21378826588 -0.000000492315 -3508.21378837889 -0.000000113007 -3508.21378838823 -0.000000009343 -3508.21378839044 -0.000000002206 -3508.21378839105 -0.000000000612 -3508.21378839116 -0.000000000114 -3508.21378839122 -0.000000000060 -3508.21378839119 0.000000000036 -3508.21378839121 -0.000000000017 -3508.21378839 13 3.501497342265e+03 -1.308145865665e+04 3.681430436828e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21350299174 -3508.21382493073 -0.000321938989 -3508.21383175980 -0.000006829074 -3508.21383684280 -0.000005082997 -3508.21383730885 -0.000000466049 -3508.21383745741 -0.000000148564 -3508.21383746592 -0.000000008511 -3508.21383746772 -0.000000001795 -3508.21383746813 -0.000000000417 -3508.21383746819 -0.000000000055 -3508.21383746815 0.000000000035 -3508.21383746820 -0.000000000042 -3508.21383746825 -0.000000000056 -3508.21383747 13 3.501501655364e+03 -1.308219121076e+04 3.681784897943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21326574165 -3508.21374277784 -0.000477036197 -3508.21375206886 -0.000009291010 -3508.21376316692 -0.000011098060 -3508.21376721419 -0.000004047272 -3508.21376740460 -0.000000190416 -3508.21376741582 -0.000000011218 -3508.21376741790 -0.000000002074 -3508.21376741817 -0.000000000272 -3508.21376741818 -0.000000000010 -3508.21376741814 0.000000000038 -3508.21376741820 -0.000000000056 -3508.21376741821 -0.000000000018 -3508.21376742 13 3.501511541264e+03 -1.308247959299e+04 3.681930897016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21313880456 -3508.21368240820 -0.000543603637 -3508.21368428763 -0.000001879434 -3508.21371325909 -0.000028971464 -3508.21371528808 -0.000002028986 -3508.21371555909 -0.000000271009 -3508.21371559066 -0.000000031575 -3508.21371559433 -0.000000003663 -3508.21371559513 -0.000000000799 -3508.21371559537 -0.000000000246 -3508.21371559547 -0.000000000094 -3508.21371559544 0.000000000025 -3508.21371559540 0.000000000044 -3508.21371560 13 3.501475046463e+03 -1.308086950669e+04 3.681149456960e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21330660842 -3508.21376647468 -0.000459866266 -3508.21377029310 -0.000003818411 -3508.21379144147 -0.000021148379 -3508.21379337260 -0.000001931121 -3508.21379359266 -0.000000220060 -3508.21379362288 -0.000000030224 -3508.21379362669 -0.000000003812 -3508.21379362760 -0.000000000904 -3508.21379362776 -0.000000000160 -3508.21379362779 -0.000000000034 -3508.21379362782 -0.000000000034 -3508.21379362780 0.000000000024 -3508.21379362783 -0.000000000032 -3508.21379363 14 3.501509306993e+03 -1.308200290708e+04 3.681694069424e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21299516412 -3508.21369903134 -0.000703867217 -3508.21370744797 -0.000008416634 -3508.21373753982 -0.000030091845 -3508.21374250814 -0.000004968320 -3508.21374280207 -0.000000293937 -3508.21374283715 -0.000000035077 -3508.21374284289 -0.000000005738 -3508.21374284419 -0.000000001299 -3508.21374284452 -0.000000000337 -3508.21374284464 -0.000000000119 -3508.21374284460 0.000000000042 -3508.21374284465 -0.000000000052 -3508.21374284 13 3.501478538261e+03 -1.308251305763e+04 3.681962456315e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21319835187 -3508.21378549651 -0.000587144637 -3508.21379055623 -0.000005059719 -3508.21381706512 -0.000026508888 -3508.21382032870 -0.000003263581 -3508.21382060006 -0.000000271367 -3508.21382063733 -0.000000037263 -3508.21382064414 -0.000000006812 -3508.21382064629 -0.000000002154 -3508.21382064676 -0.000000000469 -3508.21382064697 -0.000000000207 -3508.21382064691 0.000000000059 -3508.21382064691 -0.000000000005 -3508.21382065 13 3.501518338848e+03 -1.308374207440e+04 3.682550888237e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21301358029 -3508.21371618071 -0.000702600420 -3508.21373070599 -0.000014525286 -3508.21375415754 -0.000023451549 -3508.21375517280 -0.000001015255 -3508.21375549118 -0.000000318380 -3508.21375552068 -0.000000029500 -3508.21375552484 -0.000000004159 -3508.21375552553 -0.000000000688 -3508.21375552564 -0.000000000112 -3508.21375552574 -0.000000000098 -3508.21375552572 0.000000000020 -3508.21375552567 0.000000000047 -3508.21375552566 0.000000000013 -3508.21375553 14 3.501502646450e+03 -1.308392727664e+04 3.682650814385e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21334786669 -3508.21381052150 -0.000462654805 -3508.21381798050 -0.000007459005 -3508.21383217217 -0.000014191665 -3508.21383488319 -0.000002711022 -3508.21383510776 -0.000000224572 -3508.21383512608 -0.000000018321 -3508.21383512935 -0.000000003261 -3508.21383513015 -0.000000000806 -3508.21383513033 -0.000000000179 -3508.21383513035 -0.000000000019 -3508.21383513036 -0.000000000007 -3508.21383513036 -0.000000000007 -3508.21383513 13 3.501510657754e+03 -1.308312130091e+04 3.682248487601e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21315618531 -3508.21375600326 -0.000599817946 -3508.21377367377 -0.000017670513 -3508.21378688059 -0.000013206817 -3508.21378793557 -0.000001054982 -3508.21378814414 -0.000000208575 -3508.21378816297 -0.000000018824 -3508.21378816571 -0.000000002743 -3508.21378816625 -0.000000000537 -3508.21378816639 -0.000000000144 -3508.21378816639 0.000000000004 -3508.21378816638 0.000000000009 -3508.21378816644 -0.000000000058 -3508.21378817 13 3.501494180969e+03 -1.308263878805e+04 3.682020860538e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21347458343 -3508.21382788220 -0.000353298765 -3508.21383413607 -0.000006253873 -3508.21384242599 -0.000008289921 -3508.21384510451 -0.000002678520 -3508.21384523884 -0.000000134332 -3508.21384525281 -0.000000013968 -3508.21384525460 -0.000000001786 -3508.21384525504 -0.000000000440 -3508.21384525520 -0.000000000162 -3508.21384525520 -0.000000000001 -3508.21384525519 0.000000000005 -3508.21384525524 -0.000000000050 -3508.21384526 13 3.501502801991e+03 -1.308359663297e+04 3.682489127922e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21315979397 -3508.21376401029 -0.000604216322 -3508.21378228589 -0.000018275595 -3508.21379147443 -0.000009188538 -3508.21379232055 -0.000000846119 -3508.21379250373 -0.000000183185 -3508.21379252012 -0.000000016392 -3508.21379252301 -0.000000002885 -3508.21379252374 -0.000000000734 -3508.21379252393 -0.000000000185 -3508.21379252397 -0.000000000045 -3508.21379252391 0.000000000058 -3508.21379252395 -0.000000000040 -3508.21379252397 -0.000000000019 -3508.21379252 14 3.501508862944e+03 -1.308463678953e+04 3.682999996138e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21330833808 -3508.21380353865 -0.000495200569 -3508.21381653492 -0.000012996275 -3508.21382494375 -0.000008408821 -3508.21382564297 -0.000000699228 -3508.21382580102 -0.000000158041 -3508.21382581460 -0.000000013586 -3508.21382581725 -0.000000002645 -3508.21382581800 -0.000000000749 -3508.21382581812 -0.000000000120 -3508.21382581816 -0.000000000042 -3508.21382581812 0.000000000033 -3508.21382581818 -0.000000000053 -3508.21382582 13 3.501504158065e+03 -1.308385515013e+04 3.682614814460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21304205539 -3508.21374256645 -0.000700511058 -3508.21376220979 -0.000019643347 -3508.21377228073 -0.000010070939 -3508.21377318320 -0.000000902462 -3508.21377337256 -0.000000189363 -3508.21377339317 -0.000000020606 -3508.21377340005 -0.000000006883 -3508.21377340224 -0.000000002196 -3508.21377340258 -0.000000000340 -3508.21377340265 -0.000000000062 -3508.21377340267 -0.000000000024 -3508.21377340258 0.000000000085 -3508.21377340264 -0.000000000057 -3508.21377340 14 3.501509838090e+03 -1.308346277934e+04 3.682419842499e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21306549251 -3508.21375811563 -0.000692623116 -3508.21377397257 -0.000015856943 -3508.21378944172 -0.000015469151 -3508.21379036882 -0.000000927099 -3508.21379065040 -0.000000281580 -3508.21379068069 -0.000000030295 -3508.21379069074 -0.000000010046 -3508.21379069364 -0.000000002906 -3508.21379069421 -0.000000000563 -3508.21379069430 -0.000000000095 -3508.21379069432 -0.000000000016 -3508.21379069429 0.000000000029 -3508.21379069426 0.000000000027 -3508.21379069 14 3.501504469475e+03 -1.308300442887e+04 3.682194939509e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21298206686 -3508.21372424563 -0.000742178765 -3508.21373545916 -0.000011213528 -3508.21375953591 -0.000024076751 -3508.21376480902 -0.000005273107 -3508.21376512373 -0.000000314718 -3508.21376515718 -0.000000033446 -3508.21376516221 -0.000000005035 -3508.21376516378 -0.000000001563 -3508.21376516397 -0.000000000196 -3508.21376516408 -0.000000000108 -3508.21376516410 -0.000000000025 -3508.21376516410 0.000000000008 -3508.21376516410 -0.000000000007 -3508.21376516 14 3.501494324192e+03 -1.308337608310e+04 3.682385477205e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21295406468 -3508.21375364677 -0.000799582097 -3508.21376448898 -0.000010842209 -3508.21378794925 -0.000023460268 -3508.21379248566 -0.000004536410 -3508.21379280613 -0.000000320470 -3508.21379283334 -0.000000027212 -3508.21379283830 -0.000000004960 -3508.21379283993 -0.000000001623 -3508.21379284023 -0.000000000301 -3508.21379284028 -0.000000000049 -3508.21379284036 -0.000000000087 -3508.21379284029 0.000000000077 -3508.21379284030 -0.000000000015 -3508.21379284 14 3.501515086989e+03 -1.308430480625e+04 3.682832957534e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21309045686 -3508.21378946111 -0.000699004249 -3508.21380275223 -0.000013291115 -3508.21381523501 -0.000012482788 -3508.21382207948 -0.000006844470 -3508.21382233786 -0.000000258377 -3508.21382235807 -0.000000020209 -3508.21382236252 -0.000000004451 -3508.21382236361 -0.000000001088 -3508.21382236388 -0.000000000269 -3508.21382236395 -0.000000000074 -3508.21382236398 -0.000000000026 -3508.21382236397 0.000000000007 -3508.21382236390 0.000000000067 -3508.21382236 14 3.501500091342e+03 -1.308446310941e+04 3.682920832885e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21318673835 -3508.21379064464 -0.000603906287 -3508.21379980391 -0.000009159270 -3508.21381794929 -0.000018145385 -3508.21382266532 -0.000004716030 -3508.21382287522 -0.000000209901 -3508.21382289507 -0.000000019844 -3508.21382289715 -0.000000002083 -3508.21382289757 -0.000000000420 -3508.21382289766 -0.000000000085 -3508.21382289765 0.000000000009 -3508.21382289763 0.000000000020 -3508.21382289768 -0.000000000057 -3508.21382290 13 3.501516589177e+03 -1.308393287233e+04 3.682647521864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21339445958 -3508.21383293206 -0.000438472483 -3508.21383947147 -0.000006539409 -3508.21385178934 -0.000012317871 -3508.21385465883 -0.000002869491 -3508.21385485051 -0.000000191677 -3508.21385486301 -0.000000012502 -3508.21385486481 -0.000000001795 -3508.21385486506 -0.000000000252 -3508.21385486518 -0.000000000119 -3508.21385486516 0.000000000020 -3508.21385486520 -0.000000000038 -3508.21385486520 0.000000000002 -3508.21385487 13 3.501498015297e+03 -1.308353663277e+04 3.682462364137e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21322297482 -3508.21379745199 -0.000574477175 -3508.21381244963 -0.000014997640 -3508.21382298045 -0.000010530819 -3508.21382413841 -0.000001157958 -3508.21382440809 -0.000000269686 -3508.21382442195 -0.000000013854 -3508.21382442566 -0.000000003714 -3508.21382442648 -0.000000000819 -3508.21382442680 -0.000000000321 -3508.21382442686 -0.000000000053 -3508.21382442685 0.000000000001 -3508.21382442686 -0.000000000001 -3508.21382443 13 3.501509961786e+03 -1.308401311637e+04 3.682692623537e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21345891285 -3508.21383522123 -0.000376308380 -3508.21384449034 -0.000009269111 -3508.21385199998 -0.000007509638 -3508.21385258538 -0.000000585398 -3508.21385276130 -0.000000175925 -3508.21385277653 -0.000000015232 -3508.21385278110 -0.000000004561 -3508.21385278231 -0.000000001219 -3508.21385278260 -0.000000000286 -3508.21385278259 0.000000000012 -3508.21385278258 0.000000000008 -3508.21385278262 -0.000000000041 -3508.21385278 13 3.501510020657e+03 -1.308435690124e+04 3.682861447285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21311068620 -3508.21377294050 -0.000662254292 -3508.21378790793 -0.000014967438 -3508.21380418308 -0.000016275148 -3508.21380496762 -0.000000784542 -3508.21380527793 -0.000000310310 -3508.21380529370 -0.000000015768 -3508.21380529710 -0.000000003396 -3508.21380529751 -0.000000000414 -3508.21380529771 -0.000000000196 -3508.21380529772 -0.000000000011 -3508.21380529771 0.000000000011 -3508.21380529771 -0.000000000002 -3508.21380530 13 3.501498714596e+03 -1.308379364964e+04 3.682591650332e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21330669702 -3508.21379715134 -0.000490454326 -3508.21380560860 -0.000008457256 -3508.21381929175 -0.000013683156 -3508.21382297235 -0.000003680600 -3508.21382329822 -0.000000325868 -3508.21382332620 -0.000000027976 -3508.21382333487 -0.000000008671 -3508.21382333725 -0.000000002378 -3508.21382333771 -0.000000000458 -3508.21382333773 -0.000000000022 -3508.21382333777 -0.000000000045 -3508.21382333774 0.000000000033 -3508.21382333775 -0.000000000009 -3508.21382334 14 3.501511266319e+03 -1.308417118812e+04 3.682766298095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21324134950 -3508.21378105353 -0.000539704030 -3508.21379137233 -0.000010318797 -3508.21380685950 -0.000015487176 -3508.21380757202 -0.000000712518 -3508.21380772530 -0.000000153275 -3508.21380775189 -0.000000026594 -3508.21380776041 -0.000000008524 -3508.21380776309 -0.000000002674 -3508.21380776341 -0.000000000319 -3508.21380776352 -0.000000000118 -3508.21380776349 0.000000000032 -3508.21380776350 -0.000000000008 -3508.21380776355 -0.000000000047 -3508.21380776 14 3.501508500890e+03 -1.308383969312e+04 3.682610012194e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21326141270 -3508.21380673045 -0.000545317756 -3508.21381764253 -0.000010912076 -3508.21383507264 -0.000017430108 -3508.21383566417 -0.000000591529 -3508.21383580501 -0.000000140848 -3508.21383581431 -0.000000009298 -3508.21383581740 -0.000000003085 -3508.21383581835 -0.000000000955 -3508.21383581851 -0.000000000156 -3508.21383581856 -0.000000000050 -3508.21383581855 0.000000000005 -3508.21383581854 0.000000000014 -3508.21383582 13 3.501497242797e+03 -1.308378054909e+04 3.682581547350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21336433270 -3508.21380764119 -0.000443308489 -3508.21381969249 -0.000012051305 -3508.21382990417 -0.000010211678 -3508.21383043557 -0.000000531395 -3508.21383055298 -0.000000117416 -3508.21383056512 -0.000000012141 -3508.21383056890 -0.000000003777 -3508.21383057009 -0.000000001191 -3508.21383057026 -0.000000000174 -3508.21383057032 -0.000000000051 -3508.21383057035 -0.000000000033 -3508.21383057036 -0.000000000009 -3508.21383057 13 3.501519848005e+03 -1.308487597974e+04 3.683116879638e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21330844132 -3508.21382799951 -0.000519558186 -3508.21383928972 -0.000011290213 -3508.21384824817 -0.000008958452 -3508.21384883320 -0.000000585025 -3508.21384896079 -0.000000127594 -3508.21384897741 -0.000000016619 -3508.21384898335 -0.000000005937 -3508.21384898505 -0.000000001700 -3508.21384898535 -0.000000000297 -3508.21384898534 0.000000000007 -3508.21384898536 -0.000000000020 -3508.21384898539 -0.000000000025 -3508.21384898536 0.000000000026 -3508.21384899 14 3.501497661295e+03 -1.308399818895e+04 3.682690807169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21329255969 -3508.21380772967 -0.000515169984 -3508.21382259627 -0.000014866600 -3508.21383013495 -0.000007538680 -3508.21383072863 -0.000000593678 -3508.21383086700 -0.000000138376 -3508.21383087625 -0.000000009248 -3508.21383087853 -0.000000002281 -3508.21383087891 -0.000000000374 -3508.21383087908 -0.000000000174 -3508.21383087911 -0.000000000025 -3508.21383087912 -0.000000000014 -3508.21383087911 0.000000000012 -3508.21383088 13 3.501514340474e+03 -1.308420070000e+04 3.682783409640e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21353160702 -3508.21385797489 -0.000326367870 -3508.21386805759 -0.000010082696 -3508.21387149538 -0.000003437796 -3508.21387190077 -0.000000405389 -3508.21387199286 -0.000000092088 -3508.21387199965 -0.000000006794 -3508.21387200078 -0.000000001121 -3508.21387200098 -0.000000000208 -3508.21387200104 -0.000000000056 -3508.21387200109 -0.000000000054 -3508.21387200108 0.000000000015 -3508.21387200109 -0.000000000016 -3508.21387200 13 3.501499942181e+03 -1.308388411619e+04 3.682632683572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21322830036 -3508.21381219909 -0.000583898727 -3508.21383042257 -0.000018223483 -3508.21383737220 -0.000006949627 -3508.21383809066 -0.000000718458 -3508.21383825493 -0.000000164266 -3508.21383826731 -0.000000012385 -3508.21383827124 -0.000000003926 -3508.21383827246 -0.000000001229 -3508.21383827264 -0.000000000179 -3508.21383827270 -0.000000000060 -3508.21383827274 -0.000000000037 -3508.21383827276 -0.000000000023 -3508.21383827 13 3.501512617785e+03 -1.308458875124e+04 3.682977317988e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21356761705 -3508.21387313283 -0.000305515787 -3508.21388047703 -0.000007344194 -3508.21388517473 -0.000004697705 -3508.21388550352 -0.000000328791 -3508.21388558680 -0.000000083275 -3508.21388559323 -0.000000006433 -3508.21388559556 -0.000000002331 -3508.21388559632 -0.000000000759 -3508.21388559646 -0.000000000136 -3508.21388559650 -0.000000000042 -3508.21388559648 0.000000000020 -3508.21388559647 0.000000000007 -3508.21388560 13 3.501503965579e+03 -1.308402651655e+04 3.682701432334e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 -3508.21334929579 -3508.21381775377 -0.000468457979 -3508.21383381250 -0.000016058729 -3508.21383751944 -0.000003706943 -3508.21383835032 -0.000000830884 -3508.21383848281 -0.000000132488 -3508.21383848755 -0.000000004737 -3508.21383848899 -0.000000001447 -3508.21383848922 -0.000000000224 -3508.21383848929 -0.000000000076 -3508.21383848928 0.000000000010 -3508.21383848930 -0.000000000018 -3508.21383848925 0.000000000056 -3508.21383849 13 3.501513048120e+03 -1.308467193058e+04 3.683018620955e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071217 LenY= 8588651961 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 0.000 348.200 -51.269 367.215 -3.194 17.497 227.299 PT846066.900S 2025-08-14T04:07:49.000 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 32 33 35 C C C C N C O C N C C C C N C C C C C C C C Br -0.015111 0.903398 1.162288 -0.544951 0.235062 -0.818578 -0.252228 -0.374944 0.177724 0.128332 -0.356742 -0.308485 0.298774 0.055999 0.084883 0.129822 0.239119 0.373431 -0.541747 0.607221 -0.234104 0.004724 0.046113 1.00000 -19.77200 -14.95575 -14.95154 -14.93055 -10.79612 -10.75836 -10.75818 -10.74584 -10.72572 -10.72447 -10.72389 -10.72198 -10.71891 -10.71409 -10.69063 -10.68954 -10.68379 -10.68303 -10.68129 -10.67726 -10.67125 -10.66822 -9.12665 -6.95470 -6.94427 -6.94399 -2.98627 -2.98267 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3.06782 3.07551 3.09874 3.12194 3.13782 3.17855 3.19387 3.22462 3.24957 3.26028 3.28151 3.30017 3.30325 3.30649 3.35723 3.40389 3.41400 3.43418 3.46657 3.50218 3.52452 3.53656 3.57352 3.60107 3.62578 3.65747 3.66631 3.67898 3.69006 3.69860 3.71960 3.74951 3.77634 3.84411 3.90546 3.92288 3.93651 3.94154 3.97978 4.02530 4.03442 4.04729 4.08776 4.11950 4.18914 4.23132 4.23901 4.24873 4.25482 4.30548 4.32229 4.44545 4.54489 4.61419 4.62923 4.76364 4.78134 4.82732 4.94163 4.95714 5.02169 5.05760 5.24717 5.73510 6.84498 7.58026 7.68768 7.74626 23.56195 23.57337 23.74353 23.75206 23.78317 23.79307 23.81202 23.83434 23.85631 23.87556 23.89409 23.90744 23.99279 24.04558 24.10788 24.12973 24.18272 24.23381 35.55856 35.58996 35.61311 48.35716 50.02349 290.72761 290.84228 290.927751020 .94008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 C C C C H C C H Br H H H -0.159657 0.831437 -0.182205 0.018292 -0.117623 0.380579 0.182553 -1.141583 -0.196650 -0.624763 0.482446 -0.262319 0.235105 0.238490 -0.748510 0.228794 0.253877 0.315758 0.193916 -0.232271 -0.364475 0.219883 -0.452133 0.234595 0.207078 0.369375 0.898055 -0.638254 -0.527522 0.692185 0.237762 -0.317214 -0.045422 0.185623 -0.005123 0.206396 0.184041 0.219487 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 32 33 35 C C C C N C O C N C C C C N C C C C C C C C Br 0.022897 0.831437 -0.182205 0.018292 0.262955 -1.141583 -0.196650 -0.624763 0.482446 0.211276 -0.265839 0.315758 0.193916 0.137104 0.074894 -0.010460 0.898055 -0.400492 -0.343481 0.692185 -0.131591 0.160973 -0.005123 1.00000 -1.84618450e+00 1.57715645e-01 1.94848669e-01 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'] -4.6925 0.4009 0.4953 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