Gaussian 16 17-Jan-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.51199999999983 AuxInfo=1/1/N:36,28,32,2,1,26,3,4,9,11,25,10,5,8,27,7;14,15,16,18,20;24;13/E:(2,3);(1,2,3,4,5);;/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11-1,12.1,16.2;1.3,2.3,3.3,4.3,5.3;;/rA:39C3C3CC3OHH2OC3O1NHRhCCCHCHCHHHClOC3OCHHHCHHHCHHH/rB:s1;s2;s3;s1s4;s1;s3;s4;s8;s9;s9;s2;s3;s13;s13s14;s13s14;s14;s13s15;s15;s13s16s18;s16;s18;s20;s13;s13;s25;s7s26;s11;s28;s28;s28;s11;s32;s32;s32;s26;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l1.exe "/scratch/af0193o/gaussian/216227/Gau-31666.inp" -scrdir="/scratch/af0193o/gaussian/216227/" oldchk=c3ab-cmda-ts.chk chk=c3ab-cmda-irc-r.chk CPU= 0,2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,5 mem=50GB #p irc=(rcfc,recalc=20,maxpoints=1000,recorrect=never,reverse,report=c 1/10=5,18=10,22=2,26=3,29=7,38=1,42=1000,44=3,71=20,129=10,131=1,172=1/1,23 2/12=2,29=1,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=32201,71=2,72=31,74=-58,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=31/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/18=10,22=2,26=3,42=1000,44=3,71=20,129=10,131=1/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=7,6=1,11=2,14=-2,25=1,30=1,70=32205,71=2,72=31,74=-58,82=7,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,22=2,26=3,42=1000,44=3,71=20,129=10,131=1/23(-8) 2/29=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 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 12 12 12 12 16 1 1 16 12 16 14 1 103 12 12 12 1 12 1 12 1 1 1 35 16 12 16 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 14.0030740 1.0078250 102.9048000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 0 0 0 2 1 1 0 0 0 1 0 1 0 1 1 1 3 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 1.0000000 1.0000000 5.6000000 3.6000000 5.6000000 4.5500000 1.0000000 229.5000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 14.2400000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l101.exe) Structure from the checkpoint file: "c3ab-cmda-irc-r.chk" 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. Grimme-D2 -0.0402858176 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.349269 0.000000 2.262131 1.453619 0.000000 2.158329 2.207353 1.377270 0.000000 1.378667 2.239424 2.269319 1.329143 0.000000 1.078603 2.241669 3.334155 3.148411 2.080001 0.000000 3.380717 2.473136 1.348517 2.238237 3.304135 4.417196 0.000000 3.424646 3.536944 2.457040 1.344998 2.280555 4.325155 2.854986 0.000000 4.249902 4.311802 3.208406 2.318666 3.156104 5.112631 3.056391 1.399198 0.000000 4.163029 4.339906 3.516151 2.701376 3.203388 4.900677 3.279581 2.278620 1.207001 0.000000 5.478356 5.399379 4.119514 3.402858 4.382592 6.385494 3.755922 2.254751 1.348666 2.297641 0.000000 2.175120 1.080474 2.261479 3.256913 3.283910 2.753370 2.985748 4.562661 5.279808 5.258228 6.318061 0.000000 4.123620 3.162671 2.165946 3.038208 4.090122 5.129231 2.417282 3.485568 4.337952 5.058955 4.677178 3.502452 0.000000 5.748547 5.072076 4.089922 4.453404 5.440063 6.673166 4.422499 4.397053 5.365507 6.377131 5.294050 5.483300 2.202218 0.000000 5.801716 4.933453 4.238347 4.947047 5.829222 6.667278 4.602367 5.236442 6.230502 7.101635 6.336689 5.066960 2.196515 1.415021 0.000000 4.669258 4.261501 3.366814 3.415517 4.236446 5.539022 4.048046 3.396372 4.585930 5.568355 4.756013 4.863404 2.174896 1.432433 2.317053 0.000000 6.583648 5.908722 4.773387 5.049300 6.140406 7.549051 4.875477 4.745303 5.521905 6.605686 5.181511 6.360161 2.913479 1.081883 2.224699 2.240194 0.000000 4.759973 3.974964 3.648511 4.378715 4.997663 5.509625 4.366235 4.969455 6.116900 6.852478 6.517426 4.048132 2.164899 2.305015 1.443250 2.313539 3.350214 0.000000 6.680113 5.695479 5.030939 5.869211 6.792189 7.544857 5.208072 6.165149 7.054509 7.903371 7.079143 5.682377 2.927751 2.233234 1.080404 3.361940 2.685353 2.254616 0.000000 3.946720 3.493175 3.069036 3.388621 3.913976 4.702369 4.041591 3.885792 5.167988 5.941602 5.648053 3.917933 2.172273 2.307631 2.315324 1.435332 3.352228 1.418000 3.357854 0.000000 4.749333 4.594243 3.620368 3.248640 4.019411 5.590318 4.297212 2.876713 4.067669 5.123850 4.164351 5.369379 2.927435 2.250275 3.360720 1.080522 2.704540 3.356996 4.372697 2.249597 0.000000 4.895205 4.050155 4.071794 4.950057 5.406750 5.518257 4.812003 5.736369 6.866638 7.480185 7.382408 3.853056 2.883864 3.348127 2.253569 3.358182 4.359274 1.080666 2.711503 2.232440 4.368341 0.000000 3.236116 3.083238 3.023553 3.143901 3.298537 3.840469 4.231891 3.833550 5.178741 5.814266 5.868288 3.575741 2.888719 3.354177 3.360240 2.247861 4.365545 2.228429 4.368590 1.081565 2.709476 2.684110 0.000000 4.949056 3.621296 3.240007 4.573578 5.439299 5.827500 2.948120 5.336945 5.860706 6.224645 6.299335 3.273396 2.396412 4.175424 3.456712 4.493049 4.752978 3.357941 3.524638 4.060352 5.318895 3.340366 4.577469 0.000000 5.324694 4.423994 3.076935 3.665727 4.973947 6.401790 2.366836 3.551903 3.749565 4.513259 3.609347 4.860768 2.093864 3.114231 3.591765 3.431330 3.099151 4.134897 3.991509 4.067042 3.752290 4.881073 4.767965 3.173985 0.000000 5.332859 4.458152 3.169137 3.725053 4.990101 6.389577 2.026305 3.638247 3.411718 3.905192 3.349997 4.890389 2.982079 4.348031 4.760163 4.477200 4.344341 5.127900 5.131542 4.989213 4.668344 5.759811 5.518727 3.496586 1.267019 0.000000 4.524612 3.665217 2.588775 3.233602 4.336024 5.527620 1.253156 3.476456 3.195961 3.334976 3.588942 4.072119 3.208926 5.010049 5.270129 4.868882 5.228382 5.306748 5.724180 5.090315 5.055048 5.788420 5.399922 3.388667 2.238066 1.262715 0.000000 6.634941 6.571087 5.342646 4.677094 5.557437 7.492018 4.763664 3.611346 2.407752 2.808214 1.451723 7.449476 5.960353 6.593516 7.632497 6.170139 6.355533 7.893834 8.293409 7.082194 5.576370 8.742373 7.305224 7.334842 4.587656 4.058072 4.283111 0.000000 7.282615 7.035280 5.729106 5.287410 6.306455 8.203619 4.955057 4.293571 3.177844 3.613440 2.094021 7.825913 6.058174 6.623614 7.630950 6.435004 6.254035 8.063275 8.169834 7.411148 5.951954 8.917273 7.769457 7.258561 4.386640 3.808146 4.255101 1.094475 0.000000 6.457304 6.452308 5.367947 4.711977 5.451204 7.245211 4.737104 3.842319 2.465127 2.355065 2.080641 7.304005 6.320226 7.250504 8.177333 6.746437 7.123778 8.304582 8.847134 7.493083 6.202471 9.068561 7.608792 7.469658 5.029790 4.284556 4.211774 1.088572 1.778693 0.000000 7.300165 7.372847 6.169411 5.345666 6.111618 8.099224 5.730515 4.153814 3.078618 3.500844 2.105858 8.307489 6.751810 7.144340 8.291306 6.660951 6.849509 8.565893 8.990159 7.656976 5.931604 9.462948 7.848209 8.299894 5.469728 5.071759 5.341694 1.096094 1.780549 1.781006 0.000000 5.995795 5.829457 4.460644 3.842731 4.913033 6.942502 4.250957 2.634951 2.467894 3.612428 1.454137 6.721027 4.379639 4.387001 5.609363 4.003086 4.095057 6.002635 6.335443 5.163954 3.345102 6.981106 5.567490 6.303983 3.372398 3.597897 4.208921 2.486170 2.749593 3.395830 2.791228 0.000000 6.954885 6.666725 5.246220 4.798157 5.932662 7.933249 4.825609 3.660338 3.306762 4.346739 2.073121 7.488247 4.910605 4.757627 5.978719 4.674550 4.237034 6.585323 6.561449 5.911734 4.127256 7.575626 6.438242 6.656886 3.527737 3.710233 4.539658 2.554426 2.393861 3.585015 2.812726 1.092487 0.000000 6.320293 6.345521 5.073047 4.244288 5.121564 7.181673 5.089942 2.947104 2.969650 4.092190 2.121485 7.299920 5.037999 4.752562 6.067325 4.200876 4.474123 6.394947 6.865150 5.404835 3.328723 7.404117 5.719249 7.141811 4.334753 4.655404 5.193911 3.009602 3.455287 3.920908 2.932353 1.096473 1.776163 0.000000 5.457702 5.149176 3.757953 3.349657 4.520190 6.449560 3.654771 2.370542 2.674181 3.854814 2.097938 5.979226 3.360124 3.325205 4.523588 2.989284 3.127366 4.932818 5.270553 4.164928 2.486178 5.921458 4.672339 5.400326 2.592693 3.129354 3.799382 3.350272 3.529890 4.131097 3.820519 1.089269 1.767350 1.788239 0.000000 6.721641 5.906806 4.629594 5.023844 6.274836 7.760757 3.437954 4.684608 4.105914 4.530239 3.642054 6.326545 4.374382 5.381783 5.895856 5.675229 5.109010 6.470595 6.125540 6.366181 5.758309 7.133662 6.948932 4.708385 2.368393 1.504109 2.379512 3.838075 3.212365 4.102682 4.827705 3.906880 3.618970 4.999871 3.761252 0.000000 7.279218 6.526994 5.153467 5.403705 6.696879 8.337359 4.121098 4.843738 4.319694 4.953330 3.547310 7.020257 4.608148 5.157541 5.851858 5.558634 4.683746 6.601882 6.068542 6.458794 5.558116 7.374960 7.128169 5.291533 2.519624 2.147396 3.242237 3.708561 2.945571 4.236273 4.548295 3.469653 2.929057 4.517164 3.404360 1.090858 0.000000 7.331067 6.378257 5.210374 5.814224 7.048726 8.359929 3.957392 5.633675 5.123503 5.464204 4.732929 6.631447 4.783325 5.836772 6.144216 6.307136 5.561126 6.784255 6.195355 6.892835 6.535038 7.344381 7.528553 4.610006 2.881919 2.118749 2.863363 4.885528 4.192903 5.080611 5.870101 4.948315 4.605515 6.039311 4.712194 1.094807 1.771102 0.000000 6.823317 6.140817 4.929897 5.156843 6.310390 7.811683 3.708029 4.763534 3.895362 4.087886 3.466734 6.618293 5.104615 6.241990 6.808677 6.353062 6.010715 7.255194 7.115559 7.016516 6.312377 7.902310 7.477819 5.430182 3.220980 2.143215 2.548587 3.324538 2.701559 3.369504 4.347911 4.085453 3.834230 5.140125 4.178707 1.090836 1.798082 1.771062 0.000000 0.3464108 0.2144738 0.1920252 -19.24898 -14.49396 -10.45549 -10.42519 -10.41986 -10.35150 -10.35071 -10.34566 -10.34473 -10.34322 -10.34155 -10.32970 -10.32563 -10.29463 -10.29337 -10.28338 -9.49772 -7.24293 -7.23765 -7.23756 -3.38424 -2.15089 -2.11836 -2.11625 -1.25750 -1.21198 -1.18795 -1.13171 -1.09382 -1.05554 -1.02949 -0.90267 -0.86134 -0.85391 -0.84716 -0.83975 -0.82709 -0.81920 -0.80387 -0.71833 -0.70828 -0.67104 -0.66949 -0.65833 -0.65575 -0.63275 -0.62729 -0.61361 -0.59511 -0.58317 -0.57350 -0.55847 -0.55567 -0.54694 -0.53949 -0.52511 -0.52417 -0.52131 -0.51760 -0.49836 -0.49802 -0.49638 -0.49425 -0.49174 -0.48890 -0.48204 -0.47647 -0.47179 -0.46696 -0.46021 -0.42993 -0.42337 -0.41399 -0.40348 -0.39562 -0.38512 -0.38122 -0.37046 -0.36957 -0.35414 -0.33879 -0.33161 -0.32238 -0.31295 -0.30456 -0.29020 -0.00759 -0.00311 0.05379 0.08074 0.08619 0.08719 0.09592 0.10571 0.10738 0.10995 0.11552 0.13023 0.16775 0.18066 0.18409 0.18985 0.19407 0.20809 0.21660 0.22253 0.22754 0.24018 0.24139 0.24364 0.24717 0.25049 0.25964 0.26175 0.26478 0.26812 0.27029 0.27563 0.28565 0.29027 0.30096 0.30711 0.31038 0.31216 0.32026 0.32647 0.34330 0.35139 0.35442 0.36029 0.36979 0.37663 0.39522 0.41197 0.41937 0.43020 0.43552 0.46624 0.48781 0.48913 0.50414 0.50763 0.51965 0.52569 0.53367 0.56915 0.58388 0.58691 0.60065 0.60340 0.60695 0.61991 0.63123 0.64302 0.64813 0.65532 0.66675 0.66961 0.67614 0.68431 0.68917 0.69349 0.69981 0.72082 0.72169 0.72863 0.73677 0.74543 0.75582 0.75959 0.76242 0.77502 0.79352 0.79676 0.80799 0.81560 0.81954 0.82974 0.83825 0.84934 0.86703 0.87460 0.87559 0.88186 0.89022 0.90381 0.90879 0.91570 0.91595 0.92241 0.93576 0.93730 0.94464 0.94603 0.94791 0.95425 0.95928 0.96788 0.97267 0.97777 0.98525 0.98820 0.99333 1.00658 1.01824 1.02323 1.03054 1.03796 1.04704 1.05541 1.06138 1.06915 1.07175 1.07878 1.09254 1.10208 1.10703 1.10782 1.11474 1.13068 1.13793 1.14839 1.16762 1.18636 1.20215 1.20867 1.23185 1.24169 1.25782 1.26873 1.26901 1.27835 1.29433 1.29889 1.31278 1.32355 1.34542 1.35324 1.37182 1.37829 1.38697 1.40296 1.40751 1.43067 1.44918 1.45781 1.46291 1.46558 1.47964 1.50594 1.51295 1.51525 1.52358 1.53282 1.54896 1.55599 1.56561 1.58216 1.60128 1.63468 1.65404 1.66664 1.68878 1.70088 1.71704 1.72927 1.74684 1.75898 1.77687 1.78705 1.80633 1.81187 1.84027 1.85134 1.86317 1.86509 1.89096 1.89454 1.90021 1.91255 1.92744 1.92955 1.93380 1.94405 1.94783 1.95709 1.97798 1.98769 1.99496 2.01818 2.02348 2.02965 2.03815 2.05095 2.05305 2.05849 2.06697 2.07791 2.09640 2.10604 2.11281 2.12074 2.12292 2.12796 2.14094 2.14169 2.15135 2.16173 2.16324 2.16767 2.18867 2.19691 2.20055 2.20838 2.21227 2.21541 2.22333 2.23946 2.25337 2.26679 2.27868 2.31367 2.31865 2.33489 2.36093 2.36448 2.38389 2.38804 2.41297 2.42865 2.43669 2.48734 2.49215 2.49632 2.49780 2.50222 2.51531 2.52103 2.52628 2.53540 2.54011 2.55204 2.55751 2.57042 2.57683 2.58473 2.59677 2.60362 2.61428 2.63147 2.64129 2.64679 2.66996 2.67642 2.70493 2.71454 2.74184 2.75014 2.75601 2.76446 2.76846 2.78298 2.78573 2.78960 2.80057 2.80878 2.81580 2.84518 2.85539 2.86334 2.87227 2.88463 2.89266 2.91733 2.94841 2.96215 2.96311 2.96816 2.97421 3.01688 3.02773 3.05236 3.08344 3.11553 3.13426 3.17309 3.17725 3.21277 3.23912 3.25372 3.27419 3.31245 3.31988 3.33806 3.34255 3.36373 3.37192 3.37984 3.40108 3.41167 3.49981 3.52935 3.53668 3.54721 3.55694 3.59546 3.75206 3.87237 3.87537 3.88201 37.62218 37.77206 38.08398 49.59919 -1.7526 -4.7655 7.3969 8.9719 -141.2492 -144.8927 -139.8096 -19.2613 -9.8134 9.4927 0.7346 -2.9089 2.1742 -19.2613 -9.8134 9.4927 39.0257 9.2733 13.9413 0.2204 -4.8980 74.0594 41.9080 -21.9841 4.1080 12.5272 -4009.7694 -1939.0111 -1764.5208 -3.3088 -150.2055 68.4437 -85.3143 -80.9409 -64.0242 -1078.3038 -1043.1873 -630.1563 -13.7959 -38.6011 48.4240 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.51199999999983 AuxInfo=1/1/N:28,32,2,3,1,4,9,11,10,5,8;14,15,16,18,20;36,26,27,25;24;13/E:(1,2);(1,2,3,4,5);;;/CRV:3.3,4.2,5.3,6.3,7.3,9.1;1.3,2.3,3.3,4.3,5.3;2.3,4-1;;/rA:39C3C3C3C3OHHOC3O1NHRhCCCHCHCHHHClOC3OCHHHCHHHCHHH/rB:s1;s2;s3;s1s4;s1;;s4;s8;s9;s9;s2;s3;s13;s13s14;s13s14;s14;s13s15;s15;s13s16s18;s16;s18;s20;s13;s13;s25;s7s26;s11;s28;s28;s28;s11;s32;s32;s32;s26;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.356632 0.000000 2.252042 1.442060 0.000000 2.158713 2.198511 1.356108 0.000000 1.358488 2.231789 2.260875 1.351982 0.000000 1.079121 2.241351 3.322754 3.158079 2.070746 0.000000 4.412035 3.541055 3.003813 3.761134 4.553180 5.257711 0.000000 3.428690 3.547802 2.471809 1.362058 2.299477 4.336154 4.395722 0.000000 4.178523 4.376412 3.351283 2.318776 3.019950 4.997625 4.365726 1.372386 0.000000 4.026335 4.324656 3.565555 2.649052 3.025766 4.723373 4.022821 2.273652 1.214925 0.000000 5.465565 5.606274 4.444627 3.486360 4.260664 6.290508 5.281633 2.250057 1.353229 2.287511 0.000000 2.179890 1.080493 2.257149 3.247918 3.273364 2.744792 3.704692 4.576091 5.380779 5.271078 6.596141 0.000000 4.227530 3.135622 2.016437 3.031331 4.212041 5.273315 2.886595 3.506225 4.240792 4.667281 4.922208 3.433442 0.000000 6.299638 5.281150 4.122301 4.833203 6.100112 7.345239 4.794746 4.808413 5.530096 6.263601 5.704331 5.531838 2.293215 0.000000 6.166609 4.979426 4.121293 5.134382 6.270724 7.146968 4.709114 5.458804 6.279755 6.858425 6.691072 4.959765 2.282992 1.392185 0.000000 5.411548 4.601660 3.390575 3.837313 5.056487 6.442589 4.912761 3.716455 4.653220 5.523637 4.866211 5.060603 2.168889 1.452239 2.306652 0.000000 7.117259 6.128009 4.887780 5.495524 6.817098 8.183168 5.096041 5.289398 5.797205 6.532105 5.773145 6.411806 3.030799 1.081459 2.209938 2.257258 0.000000 5.138281 3.992568 3.373248 4.423343 5.377033 6.049670 4.760066 4.973138 6.011768 6.575564 6.615263 3.946973 2.136153 2.303053 1.453975 2.299180 3.350994 0.000000 6.885671 5.618079 4.882304 5.993143 7.103901 7.834475 4.937169 6.383864 7.110262 7.589241 7.534409 5.435587 3.013159 2.212509 1.081051 3.354732 2.672350 2.258288 0.000000 4.682435 3.808536 2.940574 3.618150 4.613849 5.633566 4.983321 3.934437 5.095211 5.837435 5.604683 4.124576 2.158229 2.322576 2.327142 1.422339 3.363586 1.426705 3.367859 0.000000 5.648039 5.058629 3.758960 3.825716 5.038554 6.668336 5.381103 3.333911 4.201434 5.225704 4.175797 5.688210 2.912649 2.261523 3.345995 1.080751 2.711881 3.345297 4.361084 2.237107 0.000000 5.138228 3.954617 3.726463 4.877363 5.629824 5.926379 5.112132 5.638692 6.715205 7.169675 7.448909 3.648660 2.864774 3.343138 2.262973 3.345067 4.357878 1.080901 2.712704 2.241639 4.358972 0.000000 4.175345 3.535255 2.890132 3.335950 4.096284 5.036256 5.447894 3.729732 5.032479 5.781026 5.627294 3.950928 2.856142 3.369638 3.373439 2.237036 4.376940 2.239569 4.380224 1.080705 2.698110 2.700760 0.000000 4.682500 3.416464 3.151416 4.396189 5.190925 5.510201 2.034223 5.257241 5.692625 5.616703 6.599709 3.090759 2.424849 4.149524 3.496316 4.511274 4.680808 3.465258 3.507478 4.212505 5.324312 3.537752 4.793346 0.000000 4.929010 4.195399 2.918694 3.257512 4.501157 5.964209 2.353238 3.176965 3.157513 3.446609 3.607589 4.742616 2.165097 3.329033 3.920845 3.301557 3.420927 4.229954 4.462939 3.969178 3.457722 5.019782 4.556158 3.338034 0.000000 5.092939 4.483573 3.439383 3.668353 4.702615 6.033871 1.893038 3.673026 3.258918 3.118019 3.810616 5.001665 3.132663 4.508147 4.968676 4.526094 4.528796 5.250582 5.372096 5.083320 4.650923 5.919439 5.587920 3.541508 1.238363 0.000000 4.812207 4.155538 3.490991 3.933217 4.724437 5.641107 0.991974 4.326482 3.990907 3.527111 4.806910 4.484983 3.470646 5.212147 5.351872 5.284634 5.365827 5.497191 5.620590 5.552307 5.582571 5.956969 5.999976 2.998432 2.248461 1.302618 0.000000 6.548784 6.765321 5.677078 4.727339 5.348874 7.288571 5.996467 3.601639 2.416149 2.788085 1.448957 7.737778 6.129132 6.878497 7.899841 6.187130 6.795164 7.941451 8.666197 7.000536 5.490480 8.781181 7.066277 7.565874 4.486070 4.368497 5.324027 0.000000 7.275120 7.323209 6.137778 5.366293 6.150014 8.082923 6.072301 4.264736 3.136438 3.493965 2.103435 8.232740 6.258676 6.767074 7.856995 6.275656 6.514577 8.097912 8.543994 7.250039 5.595003 8.996563 7.467069 7.647285 4.419355 4.277929 5.341159 1.096307 0.000000 6.303520 6.607580 5.674822 4.723128 5.169407 6.955759 5.741568 3.817548 2.472348 2.332804 2.080447 7.557899 6.338224 7.390128 8.285007 6.732180 7.362934 8.265547 9.004775 7.414546 6.154657 9.024729 7.449729 7.476166 4.638689 4.255249 4.997102 1.088527 1.781029 0.000000 7.164512 7.509804 6.460722 5.392438 5.883976 7.835717 7.041653 4.184586 3.145974 3.588366 2.095654 8.525373 6.998033 7.633138 8.707096 6.834404 7.557148 8.691894 9.526168 7.640649 6.028552 9.538947 7.611998 8.560158 5.487667 5.446486 6.394869 1.096139 1.778086 1.779728 0.000000 6.098070 6.126789 4.855197 4.006316 4.910588 6.975689 6.049026 2.671335 2.478202 3.613299 1.449244 7.091667 4.998950 5.232351 6.377491 4.305198 5.257137 6.356950 7.288910 5.207835 3.394897 7.279012 5.249516 7.040586 4.022907 4.589108 5.712806 2.464652 2.786605 3.379816 2.706626 0.000000 6.988388 6.880829 5.529280 4.849372 5.861495 7.910772 6.323485 3.578861 3.249306 4.275535 2.083453 7.786050 5.320421 5.209882 6.469564 4.525345 5.010227 6.686389 7.302242 5.640493 3.610541 7.678543 5.857550 7.326707 4.129244 4.689820 5.923878 2.648547 2.522802 3.668916 2.916863 1.095295 0.000000 6.554905 6.753968 5.583261 4.590479 5.289035 7.339828 7.031879 3.240546 3.116873 4.214265 2.109866 7.761021 5.909353 6.096823 7.236517 5.048624 6.164459 7.106696 8.193653 5.851504 4.066456 7.996696 5.737193 8.001078 5.084624 5.625931 6.701417 2.839321 3.317058 3.765458 2.644441 1.096830 1.778540 0.000000 5.561223 5.462592 4.160620 3.459806 4.482518 6.491311 5.688073 2.245614 2.605973 3.809157 2.091592 6.383443 4.196684 4.359499 5.463290 3.300695 4.530107 5.360668 6.427201 4.160107 2.377710 6.282327 4.199999 6.401191 3.648459 4.450716 5.526417 3.380275 3.694831 4.165967 3.735488 1.087262 1.774323 1.777835 0.000000 6.155085 5.762653 4.710686 4.611316 5.549500 7.032705 3.220103 4.267295 3.402660 3.165873 3.564559 6.371593 4.504816 5.545373 6.216321 5.541968 5.349699 6.603468 6.613403 6.299121 5.432053 7.343511 6.772305 4.990706 2.383647 1.494530 2.353401 3.615312 3.293770 3.435115 4.703503 4.490935 4.398774 5.478971 4.698447 0.000000 6.635230 6.255984 5.044744 4.837221 5.882460 7.563500 4.009944 4.215670 3.358743 3.465017 3.118198 6.934395 4.654397 5.289458 6.172663 5.258031 4.964263 6.651720 6.637179 6.212126 4.985795 7.503918 6.712965 5.568144 2.509375 2.129654 3.265442 3.124848 2.580175 3.257372 4.162534 3.811493 3.518643 4.806807 4.115623 1.089022 0.000000 6.970692 6.498332 5.534395 5.579130 6.485073 7.816437 3.503782 5.334647 4.480330 4.134569 4.616457 6.987161 5.162253 6.112928 6.695960 6.319916 5.812597 7.219852 6.935005 7.082910 6.297556 7.920742 7.637772 5.253463 3.114543 2.128276 2.608601 4.505556 4.041849 4.254923 5.564978 5.507980 5.303372 6.496385 5.726787 1.092764 1.791592 0.000000 5.887966 5.727396 4.811015 4.476921 5.199797 6.664825 3.575534 4.122915 3.036292 2.497649 3.315799 6.419561 5.045478 6.321454 6.968799 6.116086 6.233323 7.172866 7.438243 6.759180 5.930180 7.858927 7.080384 5.501029 3.053776 2.108892 2.652863 3.160152 3.067816 2.687475 4.220409 4.509250 4.586078 5.376384 4.847046 1.092563 1.786484 1.773357 0.000000 0.3394115 0.1962116 0.1914338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 442 442 442 442 442 MxSgAt= 39 MxSgA2= 39. Grimme-D2 -0.0402949876 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0403060218 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0403186257 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0403294739 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0403309377 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0403307987 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0403291036 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0403280480 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0403241771 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0403225988 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0403137969 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0403121422 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0403017161 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0402972181 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0402881676 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0402801284 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0402700315 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0402600932 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0402488042 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0402373940 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0402251070 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0402121931 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0401986706 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0401845609 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0401698940 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0401547050 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0401390366 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0401229411 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0401064878 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0400897511 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0400728079 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0400557329 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0400385990 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0400214879 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0400044699 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0399876078 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0399709568 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0399545636 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0399384633 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0399227198 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0399072694 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0398921637 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0398773899 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0398629381 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0398488082 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0398349931 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0398214999 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0398083432 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0397955412 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0397831072 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0397710428 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0397593371 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0397479747 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0397369395 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0397262276 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0397158422 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0397057820 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0396960389 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0396865952 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0396774204 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0396684746 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0396597323 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0396511848 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0396429121 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0396350682 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0396278105 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0396212290 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0396153454 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0396101487 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0396055856 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0396015796 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395980288 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395948259 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395918777 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395890753 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395863424 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395836606 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395810734 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395786391 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395764372 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395744426 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395726195 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395707455 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395687438 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395667421 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395650152 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395636842 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395626387 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395618503 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395614365 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395616221 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395625117 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395638071 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395646572 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395640565 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395609556 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395542690 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395461141 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395388772 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395324909 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395265147 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395214678 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395179682 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395148016 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395126767 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395103479 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395071955 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0395022358 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0394963580 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0394897349 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0394822409 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0394732688 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0394647963 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0394558057 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0394488909 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0394389895 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0394360384 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0394224114 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0394273174 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0394147316 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0394094062 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0394020053 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0393954341 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0393887010 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0393820156 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0393750674 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0393680329 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0393607037 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0393534482 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0393460265 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0393385895 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0393308265 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0393235489 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0393163574 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0393100432 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0393027929 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0392970551 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0392884549 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0392851035 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0392754395 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0392680726 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0392607473 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0392529866 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0392448073 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0392355692 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0392249967 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0392149560 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0392021903 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0391887026 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0391762191 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0391622156 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0391469742 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0391305338 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0391144224 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0390991779 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0390815946 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0390643185 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0390478785 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0390296163 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0390090848 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0389876327 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0389655254 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0389442742 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0389250817 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0389054401 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0388854404 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0388650117 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0388424561 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0388181282 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0387930725 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0387677067 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0387417447 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0387143763 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0386858815 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0386569066 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0386278854 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0385991046 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0385704416 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0385415914 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0385123602 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0384827966 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0384522523 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0384205775 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0383889636 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0383572040 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0383243289 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0382919830 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0382585806 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0382246943 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0381891244 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0381505226 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0381123418 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0380729588 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0380363079 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0380007863 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0379682241 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0379303738 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0379044762 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0378708757 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0378406831 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0378117840 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0377823708 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0377533939 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0377250592 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0376977756 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0376711118 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0376454603 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0376202503 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0375972879 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0375732678 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0375543636 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0375283032 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0375100685 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0374852693 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0374645914 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0374387772 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0374176387 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0373907068 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0373685321 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0373452531 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0373241173 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0373054474 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0372886209 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0372734280 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 442 442 442 442 442 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1545.10550772593 -1545.10674662220 -0.001238896279 -1545.10682554419 -0.000078921988 -1545.10694918106 -0.000123636872 -1545.10696394988 -0.000014768818 -1545.10696951228 -0.000005562402 -1545.10697064499 -0.000001132708 -1545.10697088593 -0.000000240942 -1545.10697092627 -0.000000040337 -1545.10697093654 -0.000000010267 -1545.10697093815 -0.000000001611 -1545.10697093860 -0.000000000447 -1545.10697093867 -0.000000000074 -1545.10697093872 -0.000000000052 -1545.10697093873 -0.000000000010 -1545.10697094 15 1.468006148205e+03 -8.465823456490e+03 3.021740775218e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 233.906 -2.271 246.911 7.881 -5.050 254.506 -6.89540392e-01 -1.87487886e+00 2.91015546e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 6 6 6 6 8 1 1 8 6 8 7 1 45 6 6 6 1 6 1 6 1 1 1 17 8 6 8 6 1 1 1 6 1 1 1 6 1 1 1 -0.000561571 0.000093475 -0.000000520 -0.000175154 0.000074487 0.000807038 0.001662444 -0.001749244 0.001896270 0.001138435 0.000926623 -0.000116807 -0.000518283 -0.000085267 -0.001282175 -0.000017305 0.000143351 -0.000085576 -0.001985731 0.004104023 0.000410605 -0.000398094 0.000108265 0.000405184 0.000514290 -0.000724036 -0.000062213 -0.000050559 0.000157646 0.000134877 0.000041762 0.000242955 0.000055742 0.000053854 -0.000079915 0.000067423 -0.000206482 -0.000780592 -0.001770740 0.000298320 0.000035129 0.000179225 0.000055923 -0.000079075 0.000227153 0.000123860 -0.000091417 -0.000370909 0.000037326 -0.000023588 0.000018916 -0.000427266 0.000449848 -0.000016110 0.000038624 -0.000026168 0.000028640 -0.000386579 -0.000014274 0.000125950 -0.000129114 -0.000002511 -0.000024333 -0.000008855 0.000011213 -0.000020569 0.000066159 0.000032955 -0.000003511 0.000052392 0.000137603 -0.000043502 -0.000940672 0.000971360 -0.000777358 0.000670551 -0.000083340 0.002614047 0.001115599 -0.003453068 -0.001473629 0.000021924 -0.000017558 0.000073791 -0.000036537 -0.000008136 0.000005377 -0.000005465 -0.000002659 -0.000016085 -0.000003536 0.000005109 0.000006075 -0.000101295 0.000031102 0.000005174 -0.000016708 -0.000070838 -0.000033308 0.000020814 0.000009193 -0.000005418 -0.000020515 -0.000064211 0.000151865 0.000072681 -0.000069614 -0.000967201 0.000052027 -0.000063373 -0.000090086 0.000010474 -0.000001939 -0.000039652 -0.000057736 -0.000043515 -0.000013651 0.004104023 0.000759955 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) Closed 1 1 1 -1545.10620653525 -1545.10756360739 -0.001357072143 -1545.10764566281 -0.000082055415 -1545.10778498325 -0.000139320442 -1545.10780082706 -0.000015843814 -1545.10780656969 -0.000005742631 -1545.10780771233 -0.000001142638 -1545.10780795147 -0.000000239138 -1545.10780799015 -0.000000038684 -1545.10780800005 -0.000000009895 -1545.10780800158 -0.000000001538 -1545.10780800199 -0.000000000407 -1545.10780800206 -0.000000000067 -1545.10780800209 -0.000000000033 -1545.10780800 14 1.468004732961e+03 -8.465898029904e+03 3.021770249647e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.10749716531 -1545.10889464739 -0.001397482078 -1545.10897426616 -0.000079618768 -1545.10911636513 -0.000142098971 -1545.10913093919 -0.000014574057 -1545.10913652895 -0.000005589768 -1545.10913756978 -0.000001040825 -1545.10913779761 -0.000000227835 -1545.10913783224 -0.000000034624 -1545.10913784128 -0.000000009039 -1545.10913784266 -0.000000001378 -1545.10913784304 -0.000000000387 -1545.10913784311 -0.000000000071 -1545.10913784311 0.000000000009 -1545.10913784 14 1.468014351443e+03 -8.465951439417e+03 3.021779384724e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.10900850196 -1545.11034889209 -0.001340390133 -1545.11041824351 -0.000069351415 -1545.11054935970 -0.000131116194 -1545.11056205834 -0.000012698635 -1545.11056714267 -0.000005084331 -1545.11056800881 -0.000000866143 -1545.11056821609 -0.000000207284 -1545.11056824529 -0.000000029200 -1545.11056825315 -0.000000007851 -1545.11056825443 -0.000000001281 -1545.11056825475 -0.000000000324 -1545.11056825482 -0.000000000073 -1545.11056825486 -0.000000000035 -1545.11056825 14 1.468036252711e+03 -8.466006651228e+03 3.021779442488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.11049557151 -1545.11149092734 -0.000995355831 -1545.11153576658 -0.000044839244 -1545.11162421739 -0.000088450810 -1545.11163337546 -0.000009158070 -1545.11163719868 -0.000003823222 -1545.11163776496 -0.000000566277 -1545.11163791814 -0.000000153173 -1545.11163793913 -0.000000020999 -1545.11163794490 -0.000000005770 -1545.11163794593 -0.000000001026 -1545.11163794631 -0.000000000377 -1545.11163794636 -0.000000000051 -1545.11163794635 0.000000000013 -1545.11163795 14 1.468062840849e+03 -8.465959049952e+03 3.021725409320e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.11219799529 -1545.11246291943 -0.000264924136 -1545.11247684705 -0.000013927622 -1545.11249021255 -0.000013365504 -1545.11249305071 -0.000002838163 -1545.11249419174 -0.000001141024 -1545.11249433161 -0.000000139868 -1545.11249437566 -0.000000044051 -1545.11249438333 -0.000000007676 -1545.11249438550 -0.000000002169 -1545.11249438621 -0.000000000707 -1545.11249438630 -0.000000000095 -1545.11249438634 -0.000000000034 -1545.11249438633 0.000000000011 -1545.11249439 14 1.468067997744e+03 -8.465627371467e+03 3.021549540256e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.11300239557 -1545.11318244429 -0.000180048724 -1545.11319172013 -0.000009275839 -1545.11319363970 -0.000001919565 -1545.11320326322 -0.000009623526 -1545.11320473390 -0.000001470681 -1545.11320483341 -0.000000099508 -1545.11320487043 -0.000000037024 -1545.11320487696 -0.000000006531 -1545.11320487902 -0.000000002055 -1545.11320487964 -0.000000000617 -1545.11320487969 -0.000000000055 -1545.11320487975 -0.000000000055 -1545.11320487975 -0.000000000009 -1545.11320488 14 1.468069903980e+03 -8.465252078412e+03 3.021355624350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.11370816758 -1545.11383892042 -0.000130752834 -1545.11384652786 -0.000007607445 -1545.11385242511 -0.000005897247 -1545.11385388300 -0.000001457890 -1545.11385447927 -0.000000596275 -1545.11385455384 -0.000000074571 -1545.11385458504 -0.000000031201 -1545.11385459048 -0.000000005433 -1545.11385459223 -0.000000001749 -1545.11385459275 -0.000000000521 -1545.11385459282 -0.000000000070 -1545.11385459282 -0.000000000007 -1545.11385459 13 1.468068560144e+03 -8.464811251025e+03 3.021132654991e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.11430202136 -1545.11443904657 -0.000137025212 -1545.11444615427 -0.000007107701 -1545.11444868741 -0.000002533138 -1545.11445577774 -0.000007090330 -1545.11445648866 -0.000000710923 -1545.11445656881 -0.000000080142 -1545.11445660391 -0.000000035106 -1545.11445661032 -0.000000006410 -1545.11445661241 -0.000000002084 -1545.11445661298 -0.000000000578 -1545.11445661309 -0.000000000102 -1545.11445661309 -0.000000000007 -1545.11445661 13 1.468070123882e+03 -8.464361454700e+03 3.020903115320e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.11491044532 -1545.11500891702 -0.000098471699 -1545.11501555853 -0.000006641514 -1545.11501835844 -0.000002799909 -1545.11501955796 -0.000001199518 -1545.11501989609 -0.000000338128 -1545.11501995393 -0.000000057847 -1545.11501997982 -0.000000025888 -1545.11501998466 -0.000000004842 -1545.11501998604 -0.000000001372 -1545.11501998630 -0.000000000263 -1545.11501998634 -0.000000000043 -1545.11501998637 -0.000000000029 -1545.11501999 13 1.468064975716e+03 -8.463823707729e+03 3.020636281265e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.11537086719 -1545.11552322518 -0.000152357987 -1545.11553020015 -0.000006974965 -1545.11553731089 -0.000007110747 -1545.11554265492 -0.000005344031 -1545.11554344612 -0.000000791200 -1545.11554353620 -0.000000090074 -1545.11554357503 -0.000000038836 -1545.11554358287 -0.000000007832 -1545.11554358520 -0.000000002332 -1545.11554358584 -0.000000000644 -1545.11554358591 -0.000000000069 -1545.11554358597 -0.000000000054 -1545.11554359 13 1.468071229093e+03 -8.463353726766e+03 3.020393684718e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.11592563466 -1545.11602325360 -0.000097618941 -1545.11602889220 -0.000005638604 -1545.11603237095 -0.000003478745 -1545.11603280786 -0.000000436913 -1545.11603311707 -0.000000309214 -1545.11603317236 -0.000000055285 -1545.11603320056 -0.000000028196 -1545.11603320990 -0.000000009346 -1545.11603321151 -0.000000001612 -1545.11603321178 -0.000000000271 -1545.11603321181 -0.000000000020 -1545.11603321181 -0.000000000008 -1545.11603321 13 1.468056927951e+03 -8.462685257031e+03 3.020070626569e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.11624928234 -1545.11646494492 -0.000215662579 -1545.11647372591 -0.000008780992 -1545.11648879681 -0.000015070899 -1545.11649379211 -0.000004995306 -1545.11649476907 -0.000000976960 -1545.11649489463 -0.000000125559 -1545.11649494216 -0.000000047524 -1545.11649495221 -0.000000010050 -1545.11649495497 -0.000000002763 -1545.11649495579 -0.000000000822 -1545.11649495594 -0.000000000152 -1545.11649495599 -0.000000000045 -1545.11649496 13 1.468071530175e+03 -8.462244231885e+03 3.019836390417e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.11685946817 -1545.11695895293 -0.000099484763 -1545.11696402566 -0.000005072722 -1545.11696859153 -0.000004565874 -1545.11696903878 -0.000000447245 -1545.11696919024 -0.000000151460 -1545.11696923018 -0.000000039947 -1545.11696925524 -0.000000025060 -1545.11696926512 -0.000000009878 -1545.11696926665 -0.000000001527 -1545.11696926688 -0.000000000236 -1545.11696926694 -0.000000000056 -1545.11696927 12 1.468055890380e+03 -8.461528248407e+03 3.019490779480e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.11726298625 -1545.11739333321 -0.000130346958 -1545.11739976549 -0.000006432283 -1545.11740401748 -0.000004251985 -1545.11740905861 -0.000005041131 -1545.11740969472 -0.000000636112 -1545.11740977031 -0.000000075593 -1545.11740980594 -0.000000035632 -1545.11740981390 -0.000000007955 -1545.11740981601 -0.000000002108 -1545.11740981655 -0.000000000546 -1545.11740981661 -0.000000000062 -1545.11740981663 -0.000000000013 -1545.11740982 13 1.468063103054e+03 -8.461018590968e+03 3.019229794152e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.11773493237 -1545.11781534764 -0.000080415268 -1545.11782174308 -0.000006395437 -1545.11782263197 -0.000000888891 -1545.11782342943 -0.000000797457 -1545.11782362185 -0.000000192423 -1545.11782366755 -0.000000045700 -1545.11782368711 -0.000000019557 -1545.11782369130 -0.000000004197 -1545.11782369242 -0.000000001118 -1545.11782369259 -0.000000000169 -1545.11782369264 -0.000000000050 -1545.11782369 12 1.468057250150e+03 -8.460349869552e+03 3.018899979047e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.11810835716 -1545.11820444739 -0.000096090230 -1545.11821079309 -0.000006345695 -1545.11821432506 -0.000003531974 -1545.11821509127 -0.000000766210 -1545.11821549176 -0.000000400490 -1545.11821554585 -0.000000054085 -1545.11821557336 -0.000000027514 -1545.11821557921 -0.000000005846 -1545.11821558076 -0.000000001554 -1545.11821558111 -0.000000000343 -1545.11821558114 -0.000000000032 -1545.11821558115 -0.000000000007 -1545.11821558 13 1.468058870110e+03 -8.459741191466e+03 3.018594866091e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.11849869001 -1545.11858024451 -0.000081554500 -1545.11858682440 -0.000006579886 -1545.11858782776 -0.000001003360 -1545.11858865000 -0.000000822246 -1545.11858884611 -0.000000196103 -1545.11858889123 -0.000000045121 -1545.11858891140 -0.000000020170 -1545.11858891544 -0.000000004038 -1545.11858891645 -0.000000001013 -1545.11858891661 -0.000000000167 -1545.11858891666 -0.000000000043 -1545.11858892 12 1.468055597112e+03 -8.459063736034e+03 3.018259116167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.11884749967 -1545.11893473926 -0.000087239586 -1545.11894111197 -0.000006372717 -1545.11894336583 -0.000002253854 -1545.11894405348 -0.000000687655 -1545.11894435977 -0.000000306292 -1545.11894440808 -0.000000048303 -1545.11894443239 -0.000000024311 -1545.11894443747 -0.000000005080 -1545.11894443880 -0.000000001327 -1545.11894443907 -0.000000000279 -1545.11894443909 -0.000000000017 -1545.11894443909 -0.000000000004 -1545.11894444 13 1.468055701047e+03 -8.458403415080e+03 3.017929831391e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.11919466113 -1545.11927456701 -0.000079905878 -1545.11928103332 -0.000006466310 -1545.11928206614 -0.000001032824 -1545.11928277188 -0.000000705736 -1545.11928296770 -0.000000195823 -1545.11928301127 -0.000000043571 -1545.11928303139 -0.000000020120 -1545.11928303541 -0.000000004020 -1545.11928303648 -0.000000001068 -1545.11928303662 -0.000000000141 -1545.11928303665 -0.000000000027 -1545.11928304 12 1.468053211513e+03 -8.457707788439e+03 3.017584878985e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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. Defaulting to unpruned grid for atomic number 45. 12225 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6710886400 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 2.98D-14 1.00D-09 XBig12= 1.33D-01 7.15D-02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.98D-14 1.00D-09 XBig12= 1.18D-02 3.19D-02. 114 vectors produced by pass 2 Test12= 2.98D-14 1.00D-09 XBig12= 4.23D-04 3.55D-03. 114 vectors produced by pass 3 Test12= 2.98D-14 1.00D-09 XBig12= 9.43D-06 3.46D-04. 114 vectors produced by pass 4 Test12= 2.98D-14 1.00D-09 XBig12= 1.21D-07 3.39D-05. 114 vectors produced by pass 5 Test12= 2.98D-14 1.00D-09 XBig12= 1.02D-09 3.09D-06. 113 vectors produced by pass 6 Test12= 2.98D-14 1.00D-09 XBig12= 6.43D-12 1.92D-07. 57 vectors produced by pass 7 Test12= 2.98D-14 1.00D-09 XBig12= 3.63D-14 1.63D-08. 1 vectors produced by pass 8 Test12= 2.98D-14 1.00D-09 XBig12= 2.08D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 855 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1545.11951566441 -1545.11959642025 -0.000080755831 -1545.11960273803 -0.000006317786 -1545.11960417205 -0.000001434014 -1545.11960480022 -0.000000628176 -1545.11960503222 -0.000000231997 -1545.11960507624 -0.000000044025 -1545.11960509789 -0.000000021646 -1545.11960510230 -0.000000004407 -1545.11960510345 -0.000000001149 -1545.11960510366 -0.000000000219 -1545.11960510368 -0.000000000019 -1545.11960510367 0.000000000015 -1545.11960510 13 1.468052456058e+03 -8.457021027785e+03 3.017243405015e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.11982466972 -1545.11990297421 -0.000078304487 -1545.11990924974 -0.000006275536 -1545.11991040944 -0.000001159699 -1545.11991100096 -0.000000591516 -1545.11991120311 -0.000000202152 -1545.11991124530 -0.000000042188 -1545.11991126564 -0.000000020346 -1545.11991126979 -0.000000004144 -1545.11991127081 -0.000000001025 -1545.11991127100 -0.000000000188 -1545.11991127104 -0.000000000040 -1545.11991127 12 1.468050872262e+03 -8.456317993037e+03 3.016894523122e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12011780221 -1545.12019437247 -0.000076570256 -1545.12020055822 -0.000006185754 -1545.12020162839 -0.000001070175 -1545.12020217743 -0.000000549037 -1545.12020236642 -0.000000188993 -1545.12020240738 -0.000000040957 -1545.12020242723 -0.000000019844 -1545.12020243123 -0.000000004003 -1545.12020243223 -0.000000001005 -1545.12020243237 -0.000000000141 -1545.12020243240 -0.000000000026 -1545.12020243 12 1.468049422195e+03 -8.455612639405e+03 3.016544611427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12039661817 -1545.12047158571 -0.000074967539 -1545.12047767458 -0.000006088871 -1545.12047868655 -0.000001011967 -1545.12047919455 -0.000000507998 -1545.12047937246 -0.000000177916 -1545.12047941235 -0.000000039884 -1545.12047943171 -0.000000019362 -1545.12047943563 -0.000000003918 -1545.12047943661 -0.000000000982 -1545.12047943675 -0.000000000144 -1545.12047943676 -0.000000000013 -1545.12047944 12 1.468047997168e+03 -8.454905309154e+03 3.016193874950e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12066207629 -1545.12073547090 -0.000073394610 -1545.12074145351 -0.000005982604 -1545.12074242657 -0.000000973067 -1545.12074289774 -0.000000471170 -1545.12074306596 -0.000000168219 -1545.12074310485 -0.000000038892 -1545.12074312386 -0.000000019010 -1545.12074312767 -0.000000003809 -1545.12074312860 -0.000000000925 -1545.12074312875 -0.000000000152 -1545.12074312876 -0.000000000011 -1545.12074313 12 1.468046609292e+03 -8.454197425096e+03 3.015842998570e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12091502534 -1545.12098683576 -0.000071810422 -1545.12099270295 -0.000005867195 -1545.12099364871 -0.000000945754 -1545.12099408756 -0.000000438851 -1545.12099424677 -0.000000159213 -1545.12099428472 -0.000000037950 -1545.12099430340 -0.000000018684 -1545.12099430717 -0.000000003763 -1545.12099430810 -0.000000000930 -1545.12099430820 -0.000000000101 -1545.12099430827 -0.000000000075 -1545.12099431 12 1.468045252087e+03 -8.453490143199e+03 3.015492544244e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12115625846 -1545.12122642582 -0.000070167365 -1545.12123216883 -0.000005743007 -1545.12123309047 -0.000000921634 -1545.12123350118 -0.000000410715 -1545.12123365131 -0.000000150129 -1545.12123368849 -0.000000037182 -1545.12123370690 -0.000000018412 -1545.12123371057 -0.000000003672 -1545.12123371146 -0.000000000884 -1545.12123371160 -0.000000000139 -1545.12123371159 0.000000000013 -1545.12123371 12 1.468043904800e+03 -8.452784818856e+03 3.015143189061e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12138647169 -1545.12145489545 -0.000068423759 -1545.12146050578 -0.000005610337 -1545.12146139968 -0.000000893894 -1545.12146178572 -0.000000386043 -1545.12146192597 -0.000000140254 -1545.12146196236 -0.000000036381 -1545.12146198044 -0.000000018079 -1545.12146198402 -0.000000003587 -1545.12146198486 -0.000000000836 -1545.12146198501 -0.000000000151 -1545.12146198499 0.000000000018 -1545.12146198 12 1.468042538625e+03 -8.452083424282e+03 3.014795930211e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12160626889 -1545.12167281718 -0.000066548296 -1545.12167828633 -0.000005469145 -1545.12167914551 -0.000000859185 -1545.12167950930 -0.000000363783 -1545.12167963828 -0.000000128985 -1545.12167967378 -0.000000035503 -1545.12167969151 -0.000000017724 -1545.12167969500 -0.000000003494 -1545.12167969581 -0.000000000804 -1545.12167969595 -0.000000000146 -1545.12167969594 0.000000000009 -1545.12167970 12 1.468041130513e+03 -8.451388788834e+03 3.014452193958e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12181618186 -1545.12188072948 -0.000064547627 -1545.12188604971 -0.000005320228 -1545.12188686747 -0.000000817764 -1545.12188721103 -0.000000343553 -1545.12188732718 -0.000000116150 -1545.12188736173 -0.000000034549 -1545.12188737896 -0.000000017232 -1545.12188738238 -0.000000003424 -1545.12188738312 -0.000000000736 -1545.12188738326 -0.000000000141 -1545.12188738326 -0.000000000004 -1545.12188738 12 1.468039674949e+03 -8.450704868376e+03 3.014113958879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12201673500 -1545.12207919571 -0.000062460709 -1545.12208436045 -0.000005164749 -1545.12208513319 -0.000000772735 -1545.12208545871 -0.000000325520 -1545.12208556101 -0.000000102300 -1545.12208559441 -0.000000033398 -1545.12208561114 -0.000000016731 -1545.12208561438 -0.000000003243 -1545.12208561513 -0.000000000746 -1545.12208561522 -0.000000000092 -1545.12208561526 -0.000000000039 -1545.12208562 12 1.468038179937e+03 -8.450036048500e+03 3.013783411965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12220848016 -1545.12226881299 -0.000060332824 -1545.12227381746 -0.000005004473 -1545.12227454531 -0.000000727847 -1545.12227485485 -0.000000309543 -1545.12227494321 -0.000000088365 -1545.12227497535 -0.000000032132 -1545.12227499146 -0.000000016119 -1545.12227499461 -0.000000003141 -1545.12227499527 -0.000000000663 -1545.12227499537 -0.000000000102 -1545.12227499539 -0.000000000020 -1545.12227500 12 1.468036669799e+03 -8.449386683689e+03 3.013462711644e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12239202088 -1545.12245022692 -0.000058206038 -1545.12245506839 -0.000004841474 -1545.12245575368 -0.000000685287 -1545.12245604915 -0.000000295465 -1545.12245612445 -0.000000075304 -1545.12245615516 -0.000000030710 -1545.12245617063 -0.000000015472 -1545.12245617363 -0.000000003000 -1545.12245617424 -0.000000000608 -1545.12245617433 -0.000000000091 -1545.12245617434 -0.000000000010 -1545.12245617 12 1.468035172848e+03 -8.448760590154e+03 3.013153740116e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12256799322 -1545.12262411508 -0.000056121862 -1545.12262879387 -0.000004678790 -1545.12262943978 -0.000000645905 -1545.12262972272 -0.000000282945 -1545.12262978677 -0.000000064042 -1545.12262981583 -0.000000029062 -1545.12262983061 -0.000000014787 -1545.12262983349 -0.000000002879 -1545.12262983412 -0.000000000624 -1545.12262983416 -0.000000000046 -1545.12262983418 -0.000000000021 -1545.12262983 12 1.468033714586e+03 -8.448160882569e+03 3.012858025992e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12273703661 -1545.12279114892 -0.000054112317 -1545.12279566879 -0.000004519869 -1545.12279627832 -0.000000609523 -1545.12279654987 -0.000000271558 -1545.12279660467 -0.000000054802 -1545.12279663196 -0.000000027289 -1545.12279664598 -0.000000014017 -1545.12279664873 -0.000000002752 -1545.12279664931 -0.000000000578 -1545.12279664937 -0.000000000064 -1545.12279664939 -0.000000000019 -1545.12279665 12 1.468032316940e+03 -8.447590160160e+03 3.012576834088e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12289976760 -1545.12295196709 -0.000052199488 -1545.12295633396 -0.000004366877 -1545.12295690973 -0.000000575768 -1545.12295717067 -0.000000260941 -1545.12295721849 -0.000000047816 -1545.12295724377 -0.000000025277 -1545.12295725696 -0.000000013194 -1545.12295725958 -0.000000002618 -1545.12295726018 -0.000000000602 -1545.12295726020 -0.000000000016 -1545.12295726022 -0.000000000029 -1545.12295726 12 1.468030993934e+03 -8.447050040071e+03 3.012310944882e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12305674789 -1545.12310714222 -0.000050394328 -1545.12311136334 -0.000004221120 -1545.12311190750 -0.000000544163 -1545.12311215832 -0.000000250820 -1545.12311220113 -0.000000042809 -1545.12311222439 -0.000000023259 -1545.12311223666 -0.000000012275 -1545.12311223920 -0.000000002532 -1545.12311223972 -0.000000000521 -1545.12311223977 -0.000000000059 -1545.12311223977 0.000000000004 -1545.12311224 12 1.468029751301e+03 -8.446541328042e+03 3.012060738042e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12320847175 -1545.12325716973 -0.000048697981 -1545.12326125296 -0.000004083233 -1545.12326176722 -0.000000514256 -1545.12326200833 -0.000000241110 -1545.12326204769 -0.000000039360 -1545.12326206897 -0.000000021275 -1545.12326208015 -0.000000011189 -1545.12326208258 -0.000000002425 -1545.12326208307 -0.000000000485 -1545.12326208313 -0.000000000067 -1545.12326208314 -0.000000000004 -1545.12326208 12 1.468028589420e+03 -8.446064260209e+03 3.011826313069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12335535700 -1545.12340246703 -0.000047110035 -1545.12340642040 -0.000003953371 -1545.12340690602 -0.000000485620 -1545.12340713768 -0.000000231660 -1545.12340717471 -0.000000037028 -1545.12340719421 -0.000000019500 -1545.12340720411 -0.000000009897 -1545.12340720641 -0.000000002303 -1545.12340720689 -0.000000000481 -1545.12340720692 -0.000000000025 -1545.12340720693 -0.000000000014 -1545.12340721 12 1.468027506263e+03 -8.445618712642e+03 3.011607594111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12349776310 -1545.12354338568 -0.000045622579 -1545.12354721665 -0.000003830971 -1545.12354767457 -0.000000457921 -1545.12354789697 -0.000000222396 -1545.12354793248 -0.000000035514 -1545.12354795107 -0.000000018584 -1545.12354795894 -0.000000007872 -1545.12354796112 -0.000000002184 -1545.12354796158 -0.000000000456 -1545.12354796161 -0.000000000030 -1545.12354796162 -0.000000000012 -1545.12354796 12 1.468026498939e+03 -8.445204248564e+03 3.011404353680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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. Defaulting to unpruned grid for atomic number 45. 12232 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6710886400 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 2.98D-14 1.00D-09 XBig12= 1.33D-01 6.90D-02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.98D-14 1.00D-09 XBig12= 1.22D-02 3.36D-02. 114 vectors produced by pass 2 Test12= 2.98D-14 1.00D-09 XBig12= 4.68D-04 3.54D-03. 114 vectors produced by pass 3 Test12= 2.98D-14 1.00D-09 XBig12= 1.01D-05 3.79D-04. 114 vectors produced by pass 4 Test12= 2.98D-14 1.00D-09 XBig12= 1.26D-07 3.63D-05. 114 vectors produced by pass 5 Test12= 2.98D-14 1.00D-09 XBig12= 1.06D-09 3.36D-06. 113 vectors produced by pass 6 Test12= 2.98D-14 1.00D-09 XBig12= 6.67D-12 1.86D-07. 58 vectors produced by pass 7 Test12= 2.98D-14 1.00D-09 XBig12= 3.70D-14 1.38D-08. 1 vectors produced by pass 8 Test12= 2.98D-14 1.00D-09 XBig12= 2.09D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 856 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1545.12363592598 -1545.12368022412 -0.000044298140 -1545.12368394614 -0.000003722029 -1545.12368437891 -0.000000432761 -1545.12368459275 -0.000000213843 -1545.12368462705 -0.000000034304 -1545.12368464553 -0.000000018473 -1545.12368465150 -0.000000005978 -1545.12368465352 -0.000000002016 -1545.12368465394 -0.000000000423 -1545.12368465401 -0.000000000068 -1545.12368465402 -0.000000000014 -1545.12368465 12 1.468025694835e+03 -8.444823775378e+03 3.011217955154e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12377035864 -1545.12381328503 -0.000042926389 -1545.12381689114 -0.000003606109 -1545.12381729531 -0.000000404174 -1545.12381749923 -0.000000203919 -1545.12381753208 -0.000000032850 -1545.12381755140 -0.000000019320 -1545.12381755537 -0.000000003974 -1545.12381755635 -0.000000000979 -1545.12381755654 -0.000000000189 -1545.12381755656 -0.000000000020 -1545.12381755660 -0.000000000038 -1545.12381756 12 1.468024686905e+03 -8.444467751624e+03 3.011043878894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12390105572 -1545.12394279059 -0.000041734872 -1545.12394629603 -0.000003505438 -1545.12394667704 -0.000000381013 -1545.12394687227 -0.000000195224 -1545.12394690357 -0.000000031300 -1545.12394692130 -0.000000017734 -1545.12394692524 -0.000000003944 -1545.12394692690 -0.000000001653 -1545.12394692724 -0.000000000344 -1545.12394692728 -0.000000000043 -1545.12394692730 -0.000000000019 -1545.12394693 12 1.468023897285e+03 -8.444142488245e+03 3.010885025526e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12402837793 -1545.12406899330 -0.000040615375 -1545.12407240215 -0.000003408850 -1545.12407276006 -0.000000357911 -1545.12407294657 -0.000000186510 -1545.12407297585 -0.000000029281 -1545.12407299153 -0.000000015672 -1545.12407299725 -0.000000005724 -1545.12407299907 -0.000000001820 -1545.12407299947 -0.000000000398 -1545.12407299946 0.000000000006 -1545.12407299948 -0.000000000019 -1545.12407300 12 1.468023177010e+03 -8.443844646228e+03 3.010739811278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12415252170 -1545.12419209461 -0.000039572912 -1545.12419541189 -0.000003317277 -1545.12419574805 -0.000000336160 -1545.12419592605 -0.000000177999 -1545.12419595334 -0.000000027286 -1545.12419596831 -0.000000014978 -1545.12419597516 -0.000000006841 -1545.12419597699 -0.000000001831 -1545.12419597733 -0.000000000342 -1545.12419597738 -0.000000000049 -1545.12419597736 0.000000000014 -1545.12419598 12 1.468022524823e+03 -8.443572728654e+03 3.010607484361e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12427366942 -1545.12431227856 -0.000038609141 -1545.12431550958 -0.000003231022 -1545.12431582533 -0.000000315747 -1545.12431599521 -0.000000169883 -1545.12431602081 -0.000000025601 -1545.12431603609 -0.000000015283 -1545.12431604332 -0.000000007224 -1545.12431604507 -0.000000001758 -1545.12431604536 -0.000000000281 -1545.12431604543 -0.000000000078 -1545.12431604540 0.000000000035 -1545.12431605 12 1.468021936108e+03 -8.443325380122e+03 3.010487362071e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12439198270 -1545.12442971143 -0.000037728737 -1545.12443286204 -0.000003150610 -1545.12443315876 -0.000000296722 -1545.12443332101 -0.000000162243 -1545.12443334569 -0.000000024686 -1545.12443336143 -0.000000015737 -1545.12443336860 -0.000000007166 -1545.12443337031 -0.000000001708 -1545.12443337060 -0.000000000292 -1545.12443337059 0.000000000007 -1545.12443337065 -0.000000000065 -1545.12443337 12 1.468021405154e+03 -8.443100823582e+03 3.010378556596e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12450760867 -1545.12454453605 -0.000036927377 -1545.12454761210 -0.000003076053 -1545.12454789124 -0.000000279145 -1545.12454804646 -0.000000155214 -1545.12454807083 -0.000000024370 -1545.12454808694 -0.000000016116 -1545.12454809393 -0.000000006990 -1545.12454809556 -0.000000001622 -1545.12454809585 -0.000000000293 -1545.12454809588 -0.000000000027 -1545.12454809590 -0.000000000024 -1545.12454810 12 1.468020924924e+03 -8.442897607671e+03 3.010280341300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12462067495 -1545.12465687357 -0.000036198615 -1545.12465988077 -0.000003007202 -1545.12466014353 -0.000000262760 -1545.12466029252 -0.000000148988 -1545.12466031733 -0.000000024810 -1545.12466033354 -0.000000016209 -1545.12466034028 -0.000000006745 -1545.12466034186 -0.000000001577 -1545.12466034212 -0.000000000261 -1545.12466034215 -0.000000000030 -1545.12466034215 0.000000000004 -1545.12466034 12 1.468020488469e+03 -8.442714391423e+03 3.010192046167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12473128668 -1545.12476682104 -0.000035534368 -1545.12476976439 -0.000002943345 -1545.12477001213 -0.000000247746 -1545.12477015585 -0.000000143712 -1545.12477018159 -0.000000025747 -1545.12477019773 -0.000000016136 -1545.12477020414 -0.000000006406 -1545.12477020568 -0.000000001544 -1545.12477020595 -0.000000000274 -1545.12477020597 -0.000000000014 -1545.12477020598 -0.000000000008 -1545.12477021 12 1.468020087872e+03 -8.442549946506e+03 3.010113058286e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12483952239 -1545.12487445674 -0.000034934348 -1545.12487734117 -0.000002884431 -1545.12487757491 -0.000000233745 -1545.12487771450 -0.000000139590 -1545.12487774152 -0.000000027021 -1545.12487775743 -0.000000015907 -1545.12487776356 -0.000000006135 -1545.12487776501 -0.000000001448 -1545.12487776527 -0.000000000262 -1545.12487776529 -0.000000000020 -1545.12487776530 -0.000000000004 -1545.12487777 12 1.468019716455e+03 -8.442403087607e+03 3.010042785407e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12494543756 -1545.12497984864 -0.000034411083 -1545.12498267968 -0.000002831041 -1545.12498290053 -0.000000220849 -1545.12498303731 -0.000000136774 -1545.12498306558 -0.000000028274 -1545.12498308114 -0.000000015565 -1545.12498308701 -0.000000005864 -1545.12498308843 -0.000000001417 -1545.12498308869 -0.000000000266 -1545.12498308870 -0.000000000012 -1545.12498309 11 1.468019372111e+03 -8.442272719911e+03 3.009980679841e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12504909121 -1545.12508306396 -0.000033972751 -1545.12508584757 -0.000002783605 -1545.12508605668 -0.000000209112 -1545.12508619174 -0.000000135058 -1545.12508622113 -0.000000029394 -1545.12508623623 -0.000000015097 -1545.12508624186 -0.000000005632 -1545.12508624322 -0.000000001361 -1545.12508624346 -0.000000000234 -1545.12508624346 -0.000000000006 -1545.12508624 11 1.468019053563e+03 -8.442157661819e+03 3.009926144163e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12515054925 -1545.12518417271 -0.000033623466 -1545.12518691489 -0.000002742179 -1545.12518711336 -0.000000198470 -1545.12518724767 -0.000000134303 -1545.12518727778 -0.000000030113 -1545.12518729256 -0.000000014781 -1545.12518729790 -0.000000005338 -1545.12518729924 -0.000000001341 -1545.12518729945 -0.000000000211 -1545.12518729948 -0.000000000034 -1545.12518730 11 1.468018762048e+03 -8.442056747566e+03 3.009878592067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12524988486 -1545.12528324931 -0.000033364448 -1545.12528595626 -0.000002706948 -1545.12528614511 -0.000000188847 -1545.12528627927 -0.000000134168 -1545.12528630979 -0.000000030519 -1545.12528632411 -0.000000014314 -1545.12528632927 -0.000000005165 -1545.12528633053 -0.000000001256 -1545.12528633075 -0.000000000222 -1545.12528633081 -0.000000000055 -1545.12528633 11 1.468018498360e+03 -8.441968718376e+03 3.009837387887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12534717069 -1545.12538037163 -0.000033200937 -1545.12538304976 -0.000002678139 -1545.12538323022 -0.000000180458 -1545.12538336443 -0.000000134210 -1545.12538339510 -0.000000030665 -1545.12538340898 -0.000000013884 -1545.12538341389 -0.000000004910 -1545.12538341522 -0.000000001333 -1545.12538341543 -0.000000000201 -1545.12538341546 -0.000000000034 -1545.12538342 11 1.468018261929e+03 -8.441892509732e+03 3.009801991175e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12544247823 -1545.12547562170 -0.000033143475 -1545.12547827842 -0.000002656719 -1545.12547845165 -0.000000173231 -1545.12547858585 -0.000000134195 -1545.12547861637 -0.000000030522 -1545.12547862981 -0.000000013442 -1545.12547863461 -0.000000004796 -1545.12547863581 -0.000000001207 -1545.12547863606 -0.000000000244 -1545.12547863607 -0.000000000010 -1545.12547864 11 1.468018052008e+03 -8.441827235996e+03 3.009771949688e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12553587881 -1545.12556908478 -0.000033205967 -1545.12557172823 -0.000002643451 -1545.12557189531 -0.000000167078 -1545.12557202907 -0.000000133757 -1545.12557205918 -0.000000030111 -1545.12557207230 -0.000000013123 -1545.12557207689 -0.000000004587 -1545.12557207809 -0.000000001204 -1545.12557207837 -0.000000000276 -1545.12557207835 0.000000000016 -1545.12557208 11 1.468017869798e+03 -8.441771999297e+03 3.009746803775e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12562743595 -1545.12566084020 -0.000033404250 -1545.12566347943 -0.000002639233 -1545.12566364160 -0.000000162171 -1545.12566377429 -0.000000132693 -1545.12566380393 -0.000000029635 -1545.12566381659 -0.000000012660 -1545.12566382111 -0.000000004519 -1545.12566382230 -0.000000001189 -1545.12566382249 -0.000000000190 -1545.12566382255 -0.000000000064 -1545.12566382 11 1.468017716133e+03 -8.441725755357e+03 3.009726022295e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12571721448 -1545.12575094412 -0.000033729644 -1545.12575358772 -0.000002643601 -1545.12575374590 -0.000000158175 -1545.12575387707 -0.000000131170 -1545.12575390617 -0.000000029104 -1545.12575391848 -0.000000012315 -1545.12575392287 -0.000000004388 -1545.12575392404 -0.000000001170 -1545.12575392422 -0.000000000175 -1545.12575392427 -0.000000000058 -1545.12575392 11 1.468017591663e+03 -8.441687155273e+03 3.009708928098e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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. Defaulting to unpruned grid for atomic number 45. 12232 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6710886400 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 2.98D-14 1.00D-09 XBig12= 1.33D-01 6.40D-02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.98D-14 1.00D-09 XBig12= 1.33D-02 3.59D-02. 114 vectors produced by pass 2 Test12= 2.98D-14 1.00D-09 XBig12= 4.91D-04 3.82D-03. 114 vectors produced by pass 3 Test12= 2.98D-14 1.00D-09 XBig12= 1.06D-05 4.17D-04. 114 vectors produced by pass 4 Test12= 2.98D-14 1.00D-09 XBig12= 1.29D-07 3.72D-05. 114 vectors produced by pass 5 Test12= 2.98D-14 1.00D-09 XBig12= 1.06D-09 3.36D-06. 113 vectors produced by pass 6 Test12= 2.98D-14 1.00D-09 XBig12= 6.62D-12 1.86D-07. 56 vectors produced by pass 7 Test12= 2.98D-14 1.00D-09 XBig12= 3.72D-14 1.41D-08. 1 vectors produced by pass 8 Test12= 2.98D-14 1.00D-09 XBig12= 2.13D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 854 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1545.12580519504 -1545.12583939637 -0.000034201330 -1545.12584205698 -0.000002660616 -1545.12584221366 -0.000000156681 -1545.12584234173 -0.000000128071 -1545.12584237009 -0.000000028358 -1545.12584238212 -0.000000012026 -1545.12584238642 -0.000000004301 -1545.12584238755 -0.000000001135 -1545.12584238775 -0.000000000201 -1545.12584238779 -0.000000000033 -1545.12584239 11 1.468017663222e+03 -8.441657151138e+03 3.009695895455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12589174548 -1545.12592616034 -0.000034414856 -1545.12592881613 -0.000002655787 -1545.12592896647 -0.000000150340 -1545.12592909635 -0.000000129879 -1545.12592912468 -0.000000028333 -1545.12592913629 -0.000000011610 -1545.12592914047 -0.000000004177 -1545.12592914154 -0.000000001072 -1545.12592914180 -0.000000000261 -1545.12592914180 0.000000000004 -1545.12592914 11 1.468017440416e+03 -8.441625686720e+03 3.009682245120e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12597665551 -1545.12601111034 -0.000034454827 -1545.12601375882 -0.000002648483 -1545.12601390868 -0.000000149856 -1545.12601403618 -0.000000127507 -1545.12601406428 -0.000000028094 -1545.12601407560 -0.000000011319 -1545.12601407968 -0.000000004088 -1545.12601408081 -0.000000001121 -1545.12601408098 -0.000000000177 -1545.12601408101 -0.000000000031 -1545.12601408 11 1.468017361832e+03 -8.441597986876e+03 3.009670354481e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12605981233 -1545.12609414587 -0.000034333548 -1545.12609677648 -0.000002630602 -1545.12609692432 -0.000000147840 -1545.12609705188 -0.000000127568 -1545.12609708003 -0.000000028148 -1545.12609709113 -0.000000011099 -1545.12609709514 -0.000000004009 -1545.12609709620 -0.000000001060 -1545.12609709642 -0.000000000226 -1545.12609709643 -0.000000000004 -1545.12609710 11 1.468017278892e+03 -8.441571298659e+03 3.009658962560e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12614110326 -1545.12617518609 -0.000034082828 -1545.12617779196 -0.000002605877 -1545.12617793805 -0.000000146089 -1545.12617806675 -0.000000128698 -1545.12617809517 -0.000000028424 -1545.12617810609 -0.000000010912 -1545.12617811005 -0.000000003959 -1545.12617811113 -0.000000001082 -1545.12617811131 -0.000000000180 -1545.12617811136 -0.000000000051 -1545.12617811 11 1.468017180334e+03 -8.441546848075e+03 3.009648706963e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12622042171 -1545.12625420215 -0.000033780447 -1545.12625678098 -0.000002578823 -1545.12625692553 -0.000000144557 -1545.12625705674 -0.000000131206 -1545.12625708552 -0.000000028779 -1545.12625709632 -0.000000010804 -1545.12625710018 -0.000000003859 -1545.12625710125 -0.000000001065 -1545.12625710144 -0.000000000187 -1545.12625710146 -0.000000000024 -1545.12625710 11 1.468017057652e+03 -8.441527277779e+03 3.009640922115e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12629769509 -1545.12633122249 -0.000033527399 -1545.12633377771 -0.000002555221 -1545.12633392130 -0.000000143592 -1545.12633405566 -0.000000134362 -1545.12633408492 -0.000000029253 -1545.12633409556 -0.000000010647 -1545.12633409936 -0.000000003799 -1545.12633410038 -0.000000001019 -1545.12633410057 -0.000000000186 -1545.12633410065 -0.000000000083 -1545.12633410 11 1.468016915061e+03 -8.441515582493e+03 3.009637100976e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12637291781 -1545.12640631992 -0.000033402109 -1545.12640885977 -0.000002539849 -1545.12640900333 -0.000000143559 -1545.12640914024 -0.000000136912 -1545.12640916993 -0.000000029692 -1545.12640918048 -0.000000010545 -1545.12640918417 -0.000000003697 -1545.12640918520 -0.000000001033 -1545.12640918543 -0.000000000230 -1545.12640918543 0.000000000007 -1545.12640919 11 1.468016766756e+03 -8.441513650283e+03 3.009638170239e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12644617587 -1545.12647958633 -0.000033410466 -1545.12648211950 -0.000002533168 -1545.12648226401 -0.000000144502 -1545.12648240219 -0.000000138185 -1545.12648243217 -0.000000029982 -1545.12648244259 -0.000000010423 -1545.12648244625 -0.000000003657 -1545.12648244728 -0.000000001025 -1545.12648244745 -0.000000000178 -1545.12648244751 -0.000000000052 -1545.12648245 11 1.468016629047e+03 -8.441521873329e+03 3.009644308065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12651759216 -1545.12655110628 -0.000033514123 -1545.12655363908 -0.000002532803 -1545.12655378515 -0.000000146069 -1545.12655392339 -0.000000138242 -1545.12655395359 -0.000000030194 -1545.12655396387 -0.000000010280 -1545.12655396752 -0.000000003655 -1545.12655396851 -0.000000000989 -1545.12655396872 -0.000000000211 -1545.12655396874 -0.000000000018 -1545.12655397 11 1.468016511767e+03 -8.441539509714e+03 3.009655132404e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12658727145 -1545.12662094321 -0.000033671754 -1545.12662347899 -0.000002535781 -1545.12662362709 -0.000000148105 -1545.12662376431 -0.000000137212 -1545.12662379478 -0.000000030473 -1545.12662380487 -0.000000010091 -1545.12662380846 -0.000000003594 -1545.12662380942 -0.000000000956 -1545.12662380964 -0.000000000217 -1545.12662380966 -0.000000000024 -1545.12662381 11 1.468016419872e+03 -8.441564693662e+03 3.009669707601e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12665527937 -1545.12668913186 -0.000033852492 -1545.12669167212 -0.000002540260 -1545.12669182247 -0.000000150351 -1545.12669195813 -0.000000135658 -1545.12669198869 -0.000000030564 -1545.12669199871 -0.000000010019 -1545.12669200225 -0.000000003534 -1545.12669200321 -0.000000000963 -1545.12669200342 -0.000000000211 -1545.12669200347 -0.000000000045 -1545.12669200 11 1.468016349675e+03 -8.441595516063e+03 3.009687084825e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12672164260 -1545.12675568901 -0.000034046409 -1545.12675823423 -0.000002545222 -1545.12675838692 -0.000000152688 -1545.12675852105 -0.000000134132 -1545.12675855176 -0.000000030702 -1545.12675856161 -0.000000009850 -1545.12675856511 -0.000000003506 -1545.12675856605 -0.000000000939 -1545.12675856625 -0.000000000196 -1545.12675856627 -0.000000000021 -1545.12675857 11 1.468016296285e+03 -8.441630251740e+03 3.009706411667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12678635765 -1545.12682062555 -0.000034267897 -1545.12682317676 -0.000002551219 -1545.12682333204 -0.000000155272 -1545.12682346510 -0.000000133060 -1545.12682349605 -0.000000030949 -1545.12682350573 -0.000000009686 -1545.12682350920 -0.000000003469 -1545.12682351016 -0.000000000960 -1545.12682351034 -0.000000000181 -1545.12682351040 -0.000000000060 -1545.12682351 11 1.468016253321e+03 -8.441667688418e+03 3.009727093203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12684941882 -1545.12688396670 -0.000034547877 -1545.12688652658 -0.000002559883 -1545.12688668501 -0.000000158424 -1545.12688681775 -0.000000132737 -1545.12688684904 -0.000000031294 -1545.12688685866 -0.000000009619 -1545.12688686209 -0.000000003428 -1545.12688686303 -0.000000000942 -1545.12688686324 -0.000000000209 -1545.12688686327 -0.000000000031 -1545.12688686 11 1.468016215144e+03 -8.441707517405e+03 3.009748985941e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12691084914 -1545.12694576610 -0.000034916959 -1545.12694833889 -0.000002572798 -1545.12694850133 -0.000000162438 -1545.12694863452 -0.000000133187 -1545.12694866642 -0.000000031900 -1545.12694867585 -0.000000009432 -1545.12694867931 -0.000000003455 -1545.12694868022 -0.000000000916 -1545.12694868043 -0.000000000208 -1545.12694868048 -0.000000000055 -1545.12694868 11 1.468016180331e+03 -8.441749614536e+03 3.009772039344e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12697070602 -1545.12700610517 -0.000035399150 -1545.12700869673 -0.000002591561 -1545.12700886429 -0.000000167562 -1545.12700899856 -0.000000134266 -1545.12700903126 -0.000000032698 -1545.12700904058 -0.000000009324 -1545.12700904399 -0.000000003414 -1545.12700904493 -0.000000000933 -1545.12700904514 -0.000000000212 -1545.12700904518 -0.000000000038 -1545.12700905 11 1.468016147540e+03 -8.441794367568e+03 3.009796454938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12702909071 -1545.12706508033 -0.000035989620 -1545.12706769671 -0.000002616382 -1545.12706787019 -0.000000173481 -1545.12706800576 -0.000000135567 -1545.12706803926 -0.000000033507 -1545.12706804845 -0.000000009191 -1545.12706805190 -0.000000003444 -1545.12706805281 -0.000000000917 -1545.12706805303 -0.000000000218 -1545.12706805307 -0.000000000041 -1545.12706805 11 1.468016119452e+03 -8.441842575772e+03 3.009822631727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12708613666 -1545.12712278531 -0.000036648645 -1545.12712543152 -0.000002646214 -1545.12712561122 -0.000000179701 -1545.12712574742 -0.000000136198 -1545.12712578167 -0.000000034253 -1545.12712579079 -0.000000009119 -1545.12712579419 -0.000000003397 -1545.12712579512 -0.000000000933 -1545.12712579532 -0.000000000200 -1545.12712579538 -0.000000000053 -1545.12712580 11 1.468016098747e+03 -8.441894910285e+03 3.009850897261e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12714199289 -1545.12717929833 -0.000037305444 -1545.12718197597 -0.000002677637 -1545.12718216084 -0.000000184869 -1545.12718229641 -0.000000135568 -1545.12718233117 -0.000000034764 -1545.12718234019 -0.000000009021 -1545.12718234358 -0.000000003387 -1545.12718234445 -0.000000000874 -1545.12718234470 -0.000000000248 -1545.12718234471 -0.000000000012 -1545.12718234 11 1.468016090570e+03 -8.441951176594e+03 3.009881143730e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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. Defaulting to unpruned grid for atomic number 45. 12232 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6710886400 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 2.98D-14 1.00D-09 XBig12= 1.33D-01 6.42D-02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.98D-14 1.00D-09 XBig12= 1.45D-02 3.95D-02. 114 vectors produced by pass 2 Test12= 2.98D-14 1.00D-09 XBig12= 5.07D-04 4.14D-03. 114 vectors produced by pass 3 Test12= 2.98D-14 1.00D-09 XBig12= 1.08D-05 4.17D-04. 114 vectors produced by pass 4 Test12= 2.98D-14 1.00D-09 XBig12= 1.31D-07 3.70D-05. 114 vectors produced by pass 5 Test12= 2.98D-14 1.00D-09 XBig12= 1.07D-09 3.24D-06. 112 vectors produced by pass 6 Test12= 2.98D-14 1.00D-09 XBig12= 6.59D-12 1.80D-07. 56 vectors produced by pass 7 Test12= 2.98D-14 1.00D-09 XBig12= 3.74D-14 1.39D-08. 1 vectors produced by pass 8 Test12= 2.98D-14 1.00D-09 XBig12= 2.17D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 853 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1545.12719672967 -1545.12723466843 -0.000037938764 -1545.12723738025 -0.000002711819 -1545.12723756867 -0.000000188418 -1545.12723770192 -0.000000133255 -1545.12723773667 -0.000000034752 -1545.12723774560 -0.000000008926 -1545.12723774894 -0.000000003339 -1545.12723774982 -0.000000000880 -1545.12723775007 -0.000000000246 -1545.12723775006 0.000000000010 -1545.12723775 11 1.468016249199e+03 -8.442014333554e+03 3.009914729120e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12725065063 -1545.12728895603 -0.000038305393 -1545.12729168012 -0.000002724093 -1545.12729186456 -0.000000184441 -1545.12729199880 -0.000000134238 -1545.12729203302 -0.000000034217 -1545.12729204167 -0.000000008654 -1545.12729204487 -0.000000003196 -1545.12729204571 -0.000000000839 -1545.12729204595 -0.000000000245 -1545.12729204600 -0.000000000049 -1545.12729205 11 1.468016104130e+03 -8.442075701142e+03 3.009947627399e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12730350131 -1545.12734218621 -0.000038684896 -1545.12734492785 -0.000002741636 -1545.12734511046 -0.000000182618 -1545.12734524188 -0.000000131411 -1545.12734527532 -0.000000033449 -1545.12734528383 -0.000000008509 -1545.12734528695 -0.000000003116 -1545.12734528781 -0.000000000856 -1545.12734528803 -0.000000000224 -1545.12734528804 -0.000000000007 -1545.12734529 11 1.468016142242e+03 -8.442144122646e+03 3.009983927594e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12735523503 -1545.12739443821 -0.000039203182 -1545.12739720071 -0.000002762493 -1545.12739738712 -0.000000186416 -1545.12739751644 -0.000000129317 -1545.12739755002 -0.000000033579 -1545.12739755834 -0.000000008319 -1545.12739756138 -0.000000003045 -1545.12739756221 -0.000000000826 -1545.12739756241 -0.000000000201 -1545.12739756243 -0.000000000025 -1545.12739756 11 1.468016207356e+03 -8.442213732250e+03 3.010020819792e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12740601679 -1545.12744581517 -0.000039798379 -1545.12744860290 -0.000002787730 -1545.12744879710 -0.000000194199 -1545.12744892316 -0.000000126060 -1545.12744895702 -0.000000033868 -1545.12744896516 -0.000000008136 -1545.12744896812 -0.000000002957 -1545.12744896895 -0.000000000832 -1545.12744896914 -0.000000000195 -1545.12744896918 -0.000000000039 -1545.12744897 11 1.468016301629e+03 -8.442280382086e+03 3.010056229437e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12745613445 -1545.12749639610 -0.000040261644 -1545.12749920408 -0.000002807983 -1545.12749940451 -0.000000200434 -1545.12749952585 -0.000000121334 -1545.12749955928 -0.000000033434 -1545.12749956718 -0.000000007897 -1545.12749957008 -0.000000002899 -1545.12749957089 -0.000000000811 -1545.12749957112 -0.000000000236 -1545.12749957114 -0.000000000018 -1545.12749957 11 1.468016422517e+03 -8.442340549696e+03 3.010088372843e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12750586235 -1545.12754621807 -0.000040355711 -1545.12754902831 -0.000002810248 -1545.12754922711 -0.000000198795 -1545.12754934297 -0.000000115858 -1545.12754937453 -0.000000031563 -1545.12754938223 -0.000000007700 -1545.12754938502 -0.000000002793 -1545.12754938578 -0.000000000758 -1545.12754938601 -0.000000000230 -1545.12754938603 -0.000000000020 -1545.12754939 11 1.468016565383e+03 -8.442393366107e+03 3.010116772668e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12755501803 -1545.12759529772 -0.000040279692 -1545.12759809949 -0.000002801775 -1545.12759829294 -0.000000193445 -1545.12759840457 -0.000000111629 -1545.12759843396 -0.000000029396 -1545.12759844144 -0.000000007475 -1545.12759844410 -0.000000002663 -1545.12759844479 -0.000000000687 -1545.12759844499 -0.000000000200 -1545.12759844500 -0.000000000015 -1545.12759845 11 1.468016719986e+03 -8.442440547723e+03 3.010142277372e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12760326054 -1545.12764369973 -0.000040439183 -1545.12764650284 -0.000002803113 -1545.12764669774 -0.000000194903 -1545.12764680682 -0.000000109074 -1545.12764683535 -0.000000028535 -1545.12764684263 -0.000000007276 -1545.12764684520 -0.000000002572 -1545.12764684588 -0.000000000677 -1545.12764684611 -0.000000000230 -1545.12764684612 -0.000000000012 -1545.12764685 11 1.468016879636e+03 -8.442483678019e+03 3.010165711685e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12765067491 -1545.12769159767 -0.000040922760 -1545.12769441903 -0.000002821356 -1545.12769462246 -0.000000203435 -1545.12769473023 -0.000000107769 -1545.12769475902 -0.000000028793 -1545.12769476622 -0.000000007194 -1545.12769476866 -0.000000002444 -1545.12769476936 -0.000000000699 -1545.12769476956 -0.000000000198 -1545.12769476962 -0.000000000060 -1545.12769477 11 1.468017048043e+03 -8.442524806828e+03 3.010188106390e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12769757915 -1545.12773919729 -0.000041618145 -1545.12774205016 -0.000002852866 -1545.12774226325 -0.000000213090 -1545.12774237110 -0.000000107853 -1545.12774240081 -0.000000029711 -1545.12774240784 -0.000000007027 -1545.12774241028 -0.000000002436 -1545.12774241093 -0.000000000658 -1545.12774241113 -0.000000000192 -1545.12774241115 -0.000000000028 -1545.12774241115 0.000000000003 -1545.12774241 12 1.468017231891e+03 -8.442568541462e+03 3.010211738528e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12774441655 -1545.12778663871 -0.000042222161 -1545.12778952175 -0.000002883037 -1545.12778973916 -0.000000217409 -1545.12778984726 -0.000000108104 -1545.12778987757 -0.000000030309 -1545.12778988441 -0.000000006840 -1545.12778988675 -0.000000002341 -1545.12778988737 -0.000000000616 -1545.12778988760 -0.000000000230 -1545.12778988761 -0.000000000010 -1545.12778988759 0.000000000014 -1545.12778989 12 1.468017441586e+03 -8.442620804384e+03 3.010239521277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12779127820 -1545.12783391922 -0.000042641014 -1545.12783682713 -0.000002907913 -1545.12783704646 -0.000000219329 -1545.12783715298 -0.000000106516 -1545.12783718247 -0.000000029495 -1545.12783718919 -0.000000006716 -1545.12783719144 -0.000000002253 -1545.12783719202 -0.000000000580 -1545.12783719221 -0.000000000187 -1545.12783719226 -0.000000000051 -1545.12783719228 -0.000000000025 -1545.12783719 12 1.468017683668e+03 -8.442683062910e+03 3.010272171537e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12783791771 -1545.12788083176 -0.000042914045 -1545.12788376030 -0.000002928544 -1545.12788398594 -0.000000225636 -1545.12788408906 -0.000000103129 -1545.12788411622 -0.000000027152 -1545.12788412286 -0.000000006645 -1545.12788412506 -0.000000002194 -1545.12788412565 -0.000000000594 -1545.12788412582 -0.000000000173 -1545.12788412586 -0.000000000043 -1545.12788412586 0.000000000005 -1545.12788413 12 1.468017960760e+03 -8.442748934352e+03 3.010306546248e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12788386914 -1545.12792696766 -0.000043098519 -1545.12792991303 -0.000002945366 -1545.12793014924 -0.000000236210 -1545.12793025037 -0.000000101129 -1545.12793027460 -0.000000024236 -1545.12793028142 -0.000000006815 -1545.12793028364 -0.000000002224 -1545.12793028422 -0.000000000574 -1545.12793028438 -0.000000000159 -1545.12793028442 -0.000000000044 -1545.12793028444 -0.000000000025 -1545.12793028 12 1.468018246408e+03 -8.442804711191e+03 3.010335913860e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12792796604 -1545.12797183814 -0.000043872102 -1545.12797483190 -0.000002993762 -1545.12797508207 -0.000000250164 -1545.12797518416 -0.000000102089 -1545.12797520696 -0.000000022806 -1545.12797521413 -0.000000007165 -1545.12797521641 -0.000000002279 -1545.12797521700 -0.000000000588 -1545.12797521719 -0.000000000192 -1545.12797521722 -0.000000000029 -1545.12797521722 -0.000000000007 -1545.12797522 12 1.468018480358e+03 -8.442831243608e+03 3.010350852354e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12796955027 -1545.12801515213 -0.000045601863 -1545.12801824276 -0.000003090624 -1545.12801851003 -0.000000267276 -1545.12801861630 -0.000000106271 -1545.12801864189 -0.000000025582 -1545.12801864936 -0.000000007477 -1545.12801865178 -0.000000002414 -1545.12801865246 -0.000000000678 -1545.12801865260 -0.000000000146 -1545.12801865264 -0.000000000040 -1545.12801865263 0.000000000015 -1545.12801865 12 1.468018575186e+03 -8.442799501054e+03 3.010337014242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12800986752 -1545.12805768258 -0.000047815055 -1545.12806087711 -0.000003194535 -1545.12806116543 -0.000000288319 -1545.12806128047 -0.000000115043 -1545.12806131424 -0.000000033766 -1545.12806132191 -0.000000007672 -1545.12806132451 -0.000000002598 -1545.12806132517 -0.000000000655 -1545.12806132536 -0.000000000192 -1545.12806132544 -0.000000000083 -1545.12806132541 0.000000000034 -1545.12806133 12 1.468018452590e+03 -8.442671988520e+03 3.010275759666e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12805127692 -1545.12810083870 -0.000049561788 -1545.12810409943 -0.000003260724 -1545.12810439966 -0.000000300229 -1545.12810452277 -0.000000123114 -1545.12810456156 -0.000000038790 -1545.12810456905 -0.000000007485 -1545.12810457152 -0.000000002475 -1545.12810457217 -0.000000000649 -1545.12810457236 -0.000000000189 -1545.12810457240 -0.000000000043 -1545.12810457242 -0.000000000020 -1545.12810457 12 1.468018462208e+03 -8.442490162992e+03 3.010187347372e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12809548903 -1545.12814521596 -0.000049726927 -1545.12814849317 -0.000003277215 -1545.12814879366 -0.000000300492 -1545.12814891635 -0.000000122691 -1545.12814895378 -0.000000037428 -1545.12814896120 -0.000000007412 -1545.12814896353 -0.000000002334 -1545.12814896415 -0.000000000617 -1545.12814896429 -0.000000000145 -1545.12814896433 -0.000000000039 -1545.12814896438 -0.000000000054 -1545.12814896 12 1.468018706951e+03 -8.442319845261e+03 3.010104391147e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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. Defaulting to unpruned grid for atomic number 45. 12232 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6710886400 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 2.98D-14 1.00D-09 XBig12= 1.33D-01 6.82D-02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.98D-14 1.00D-09 XBig12= 1.50D-02 4.11D-02. 114 vectors produced by pass 2 Test12= 2.98D-14 1.00D-09 XBig12= 5.21D-04 4.40D-03. 114 vectors produced by pass 3 Test12= 2.98D-14 1.00D-09 XBig12= 1.10D-05 4.24D-04. 114 vectors produced by pass 4 Test12= 2.98D-14 1.00D-09 XBig12= 1.32D-07 3.85D-05. 114 vectors produced by pass 5 Test12= 2.98D-14 1.00D-09 XBig12= 1.06D-09 3.48D-06. 112 vectors produced by pass 6 Test12= 2.98D-14 1.00D-09 XBig12= 6.48D-12 1.90D-07. 55 vectors produced by pass 7 Test12= 2.98D-14 1.00D-09 XBig12= 3.67D-14 1.49D-08. 1 vectors produced by pass 8 Test12= 2.98D-14 1.00D-09 XBig12= 2.10D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 852 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1545.12814044849 -1545.12819109449 -0.000050646005 -1545.12819444005 -0.000003345553 -1545.12819475619 -0.000000316143 -1545.12819487826 -0.000000122074 -1545.12819491422 -0.000000035956 -1545.12819492186 -0.000000007639 -1545.12819492413 -0.000000002276 -1545.12819492474 -0.000000000608 -1545.12819492492 -0.000000000178 -1545.12819492499 -0.000000000068 -1545.12819492500 -0.000000000010 -1545.12819492 12 1.468019121019e+03 -8.442174275761e+03 3.010033523802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12818649108 -1545.12823895976 -0.000052468687 -1545.12824240405 -0.000003444283 -1545.12824274602 -0.000000341976 -1545.12824286766 -0.000000121635 -1545.12824290366 -0.000000036000 -1545.12824291140 -0.000000007742 -1545.12824291366 -0.000000002258 -1545.12824291430 -0.000000000642 -1545.12824291444 -0.000000000142 -1545.12824291447 -0.000000000025 -1545.12824291450 -0.000000000030 -1545.12824291 12 1.468019081409e+03 -8.442033439117e+03 3.009965313036e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12823529189 -1545.12828886312 -0.000053571237 -1545.12829237517 -0.000003512045 -1545.12829272991 -0.000000354736 -1545.12829285194 -0.000000122033 -1545.12829288625 -0.000000034309 -1545.12829289416 -0.000000007909 -1545.12829289639 -0.000000002231 -1545.12829289696 -0.000000000572 -1545.12829289711 -0.000000000152 -1545.12829289717 -0.000000000061 -1545.12829289717 0.000000000002 -1545.12829290 12 1.468019371811e+03 -8.441927121734e+03 3.009914069441e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12828829525 -1545.12834087789 -0.000052582642 -1545.12834435066 -0.000003472770 -1545.12834469030 -0.000000339638 -1545.12834480867 -0.000000118372 -1545.12834483654 -0.000000027871 -1545.12834484429 -0.000000007747 -1545.12834484644 -0.000000002147 -1545.12834484701 -0.000000000578 -1545.12834484714 -0.000000000129 -1545.12834484716 -0.000000000016 -1545.12834484715 0.000000000007 -1545.12834485 12 1.468019766271e+03 -8.441840546247e+03 3.009872450995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12833995292 -1545.12839438526 -0.000054432332 -1545.12839795598 -0.000003570728 -1545.12839833634 -0.000000380359 -1545.12839845765 -0.000000121307 -1545.12839848115 -0.000000023500 -1545.12839848914 -0.000000007985 -1545.12839849129 -0.000000002156 -1545.12839849187 -0.000000000581 -1545.12839849202 -0.000000000145 -1545.12839849205 -0.000000000028 -1545.12839849207 -0.000000000022 -1545.12839849 12 1.468020167112e+03 -8.441755275358e+03 3.009831607223e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12839680356 -1545.12844959427 -0.000052790714 -1545.12845309582 -0.000003501546 -1545.12845344019 -0.000000344370 -1545.12845355915 -0.000000118957 -1545.12845358022 -0.000000021072 -1545.12845358781 -0.000000007590 -1545.12845358980 -0.000000001995 -1545.12845359035 -0.000000000547 -1545.12845359047 -0.000000000119 -1545.12845359049 -0.000000000020 -1545.12845359051 -0.000000000024 -1545.12845359 12 1.468020603937e+03 -8.441680690543e+03 3.009795890340e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12845175428 -1545.12850612312 -0.000054368842 -1545.12850971605 -0.000003592929 -1545.12851008283 -0.000000366785 -1545.12851020498 -0.000000122145 -1545.12851022476 -0.000000019785 -1545.12851023238 -0.000000007613 -1545.12851023448 -0.000000002103 -1545.12851023497 -0.000000000495 -1545.12851023511 -0.000000000138 -1545.12851023515 -0.000000000039 -1545.12851023514 0.000000000015 -1545.12851024 12 1.468020971626e+03 -8.441606433362e+03 3.009760575272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12850860848 -1545.12856433103 -0.000055722553 -1545.12856801172 -0.000003680691 -1545.12856839231 -0.000000380584 -1545.12856851836 -0.000000126051 -1545.12856853665 -0.000000018293 -1545.12856854414 -0.000000007490 -1545.12856854626 -0.000000002118 -1545.12856854677 -0.000000000506 -1545.12856854691 -0.000000000144 -1545.12856854692 -0.000000000009 -1545.12856854693 -0.000000000010 -1545.12856855 12 1.468021360408e+03 -8.441521228574e+03 3.009719898761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12856567821 -1545.12862410743 -0.000058429221 -1545.12862793656 -0.000003829135 -1545.12862835312 -0.000000416556 -1545.12862848503 -0.000000131911 -1545.12862850444 -0.000000019404 -1545.12862851236 -0.000000007919 -1545.12862851450 -0.000000002142 -1545.12862851507 -0.000000000569 -1545.12862851522 -0.000000000152 -1545.12862851525 -0.000000000034 -1545.12862851524 0.000000000012 -1545.12862852 12 1.468021791584e+03 -8.441422955141e+03 3.009672961052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12862597812 -1545.12868552203 -0.000059543912 -1545.12868941756 -0.000003895531 -1545.12868984444 -0.000000426876 -1545.12868998003 -0.000000135595 -1545.12868999815 -0.000000018122 -1545.12869000566 -0.000000007502 -1545.12869000791 -0.000000002256 -1545.12869000845 -0.000000000538 -1545.12869000860 -0.000000000146 -1545.12869000863 -0.000000000034 -1545.12869000865 -0.000000000023 -1545.12869001 12 1.468022358131e+03 -8.441314714713e+03 3.009621036684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12868790414 -1545.12874849576 -0.000060591616 -1545.12875245577 -0.000003960016 -1545.12875290568 -0.000000449910 -1545.12875304616 -0.000000140475 -1545.12875306286 -0.000000016704 -1545.12875306804 -0.000000005183 -1545.12875307026 -0.000000002213 -1545.12875307089 -0.000000000628 -1545.12875307102 -0.000000000133 -1545.12875307105 -0.000000000029 -1545.12875307107 -0.000000000020 -1545.12875307 12 1.468022993890e+03 -8.441184639690e+03 3.009558282061e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12875292123 -1545.12881364997 -0.000060728736 -1545.12881762888 -0.000003978912 -1545.12881807958 -0.000000450700 -1545.12881822185 -0.000000142269 -1545.12881823872 -0.000000016867 -1545.12881824314 -0.000000004427 -1545.12881824518 -0.000000002042 -1545.12881824578 -0.000000000597 -1545.12881824590 -0.000000000118 -1545.12881824597 -0.000000000072 -1545.12881824596 0.000000000015 -1545.12881825 12 1.468023639927e+03 -8.441032805743e+03 3.009484666482e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12881794333 -1545.12888119861 -0.000063255281 -1545.12888529812 -0.000004099509 -1545.12888578292 -0.000000484809 -1545.12888592809 -0.000000145169 -1545.12888594605 -0.000000017957 -1545.12888595214 -0.000000006093 -1545.12888595450 -0.000000002361 -1545.12888595511 -0.000000000608 -1545.12888595521 -0.000000000095 -1545.12888595528 -0.000000000075 -1545.12888595528 0.000000000007 -1545.12888596 12 1.468024246298e+03 -8.440877085390e+03 3.009409409755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12889030893 -1545.12895122170 -0.000060912772 -1545.12895521057 -0.000003988871 -1545.12895565040 -0.000000439826 -1545.12895579283 -0.000000142428 -1545.12895580967 -0.000000016837 -1545.12895581454 -0.000000004879 -1545.12895581673 -0.000000002181 -1545.12895581728 -0.000000000559 -1545.12895581743 -0.000000000147 -1545.12895581747 -0.000000000039 -1545.12895581746 0.000000000010 -1545.12895582 12 1.468025092947e+03 -8.440722170092e+03 3.009334115613e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12895934560 -1545.12902244053 -0.000063094928 -1545.12902651878 -0.000004078250 -1545.12902701926 -0.000000500481 -1545.12902716484 -0.000000145579 -1545.12902718300 -0.000000018162 -1545.12902718712 -0.000000004116 -1545.12902718849 -0.000000001374 -1545.12902718909 -0.000000000605 -1545.12902718920 -0.000000000106 -1545.12902718926 -0.000000000056 -1545.12902718928 -0.000000000028 -1545.12902719 12 1.468025885634e+03 -8.440562316654e+03 3.009256757502e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12903904509 -1545.12909560822 -0.000056563127 -1545.12909937817 -0.000003769948 -1545.12909974881 -0.000000370641 -1545.12909988330 -0.000000134490 -1545.12909989859 -0.000000015289 -1545.12909990242 -0.000000003837 -1545.12909990351 -0.000000001083 -1545.12909990370 -0.000000000195 -1545.12909990380 -0.000000000095 -1545.12909990381 -0.000000000017 -1545.12909990 11 1.468026881295e+03 -8.440399847347e+03 3.009177057517e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12910189842 -1545.12916851144 -0.000066613018 -1545.12917267408 -0.000004162637 -1545.12917332780 -0.000000653724 -1545.12917347009 -0.000000142286 -1545.12917349018 -0.000000020090 -1545.12917349567 -0.000000005492 -1545.12917349782 -0.000000002147 -1545.12917349853 -0.000000000718 -1545.12917349867 -0.000000000134 -1545.12917349870 -0.000000000036 -1545.12917349868 0.000000000027 -1545.12917350 12 1.468027362823e+03 -8.440252625330e+03 3.009106734285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12919310727 -1545.12924425166 -0.000051144391 -1545.12924760442 -0.000003352761 -1545.12924799977 -0.000000395353 -1545.12924810967 -0.000000109904 -1545.12924812374 -0.000000014062 -1545.12924812757 -0.000000003836 -1545.12924812899 -0.000000001422 -1545.12924812940 -0.000000000411 -1545.12924812950 -0.000000000095 -1545.12924812951 -0.000000000009 -1545.12924812952 -0.000000000008 -1545.12924813 12 1.468028744879e+03 -8.440102572283e+03 3.009031100421e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12918760655 -1545.12930485612 -0.000117249564 -1545.12931053614 -0.000005680022 -1545.12931323054 -0.000002694402 -1545.12931343038 -0.000000199841 -1545.12931347908 -0.000000048702 -1545.12931348722 -0.000000008139 -1545.12931348983 -0.000000002605 -1545.12931349100 -0.000000001171 -1545.12931349124 -0.000000000240 -1545.12931349130 -0.000000000064 -1545.12931349135 -0.000000000046 -1545.12931349131 0.000000000035 -1545.12931349 13 1.468027887080e+03 -8.439985541687e+03 3.008980205488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12932311520 -1545.12939206161 -0.000068946410 -1545.12939508758 -0.000003025975 -1545.12939738191 -0.000002294324 -1545.12939748993 -0.000000108021 -1545.12939753863 -0.000000048706 -1545.12939754614 -0.000000007508 -1545.12939754976 -0.000000003615 -1545.12939755036 -0.000000000607 -1545.12939755043 -0.000000000064 -1545.12939755044 -0.000000000010 -1545.12939755046 -0.000000000022 -1545.12939755 12 1.468031077831e+03 -8.439774631987e+03 3.008869215182e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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. Defaulting to unpruned grid for atomic number 45. 12225 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6710886400 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 2.98D-14 1.00D-09 XBig12= 1.32D-01 6.55D-02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.98D-14 1.00D-09 XBig12= 1.42D-02 3.96D-02. 114 vectors produced by pass 2 Test12= 2.98D-14 1.00D-09 XBig12= 5.32D-04 4.57D-03. 114 vectors produced by pass 3 Test12= 2.98D-14 1.00D-09 XBig12= 1.13D-05 4.53D-04. 114 vectors produced by pass 4 Test12= 2.98D-14 1.00D-09 XBig12= 1.34D-07 4.01D-05. 114 vectors produced by pass 5 Test12= 2.98D-14 1.00D-09 XBig12= 1.05D-09 3.76D-06. 112 vectors produced by pass 6 Test12= 2.98D-14 1.00D-09 XBig12= 6.43D-12 2.29D-07. 56 vectors produced by pass 7 Test12= 2.98D-14 1.00D-09 XBig12= 3.55D-14 1.49D-08. 1 vectors produced by pass 8 Test12= 2.98D-14 1.00D-09 XBig12= 1.98D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 853 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1545.12940557503 -1545.12948215809 -0.000076583058 -1545.12948648573 -0.000004327640 -1545.12948792216 -0.000001436430 -1545.12948807591 -0.000000153753 -1545.12948810909 -0.000000033175 -1545.12948811635 -0.000000007268 -1545.12948811901 -0.000000002661 -1545.12948812004 -0.000000001022 -1545.12948812018 -0.000000000139 -1545.12948812025 -0.000000000076 -1545.12948812025 0.000000000005 -1545.12948812 12 1.468031420892e+03 -8.439630308911e+03 3.008801712493e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12951398854 -1545.12956755112 -0.000053562575 -1545.12957117815 -0.000003627038 -1545.12957148631 -0.000000308155 -1545.12957160596 -0.000000119649 -1545.12957161900 -0.000000013045 -1545.12957162202 -0.000000003019 -1545.12957162320 -0.000000001174 -1545.12957162354 -0.000000000343 -1545.12957162362 -0.000000000085 -1545.12957162365 -0.000000000025 -1545.12957162 11 1.468031811198e+03 -8.439446895501e+03 3.008711670435e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12959413052 -1545.12965171354 -0.000057583016 -1545.12965552759 -0.000003814049 -1545.12965592573 -0.000000398138 -1545.12965605559 -0.000000129862 -1545.12965607106 -0.000000015476 -1545.12965607439 -0.000000003328 -1545.12965607545 -0.000000001061 -1545.12965607586 -0.000000000412 -1545.12965607598 -0.000000000111 -1545.12965607600 -0.000000000022 -1545.12965607599 0.000000000011 -1545.12965608 12 1.468032763173e+03 -8.439272269104e+03 3.008626206831e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12968253391 -1545.12973678586 -0.000054251954 -1545.12974044450 -0.000003658642 -1545.12974075906 -0.000000314552 -1545.12974087899 -0.000000119929 -1545.12974089221 -0.000000013222 -1545.12974089600 -0.000000003792 -1545.12974089760 -0.000000001597 -1545.12974089795 -0.000000000357 -1545.12974089804 -0.000000000085 -1545.12974089805 -0.000000000010 -1545.12974090 11 1.468033674551e+03 -8.439109149889e+03 3.008546097095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12976755717 -1545.12982155974 -0.000054002575 -1545.12982519787 -0.000003638129 -1545.12982551723 -0.000000319363 -1545.12982563551 -0.000000118279 -1545.12982564869 -0.000000013177 -1545.12982565211 -0.000000003420 -1545.12982565361 -0.000000001502 -1545.12982565399 -0.000000000374 -1545.12982565404 -0.000000000050 -1545.12982565408 -0.000000000040 -1545.12982565 11 1.468034524498e+03 -8.438950300735e+03 3.008468248965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12985305272 -1545.12990619356 -0.000053140844 -1545.12990978850 -0.000003594937 -1545.12991008660 -0.000000298103 -1545.12991020203 -0.000000115433 -1545.12991021466 -0.000000012623 -1545.12991021824 -0.000000003584 -1545.12991021977 -0.000000001529 -1545.12991022011 -0.000000000339 -1545.12991022019 -0.000000000079 -1545.12991022021 -0.000000000021 -1545.12991022 11 1.468035411404e+03 -8.438796027069e+03 3.008392564051e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.12993712554 -1545.12999053128 -0.000053405742 -1545.12999413389 -0.000003602607 -1545.12999444602 -0.000000312131 -1545.12999456254 -0.000000116516 -1545.12999457566 -0.000000013121 -1545.12999457864 -0.000000002979 -1545.12999457938 -0.000000000748 -1545.12999457966 -0.000000000271 -1545.12999457973 -0.000000000079 -1545.12999457972 0.000000000016 -1545.12999458 11 1.468036344468e+03 -8.438637477560e+03 3.008314820000e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13002195652 -1545.13007476334 -0.000052806821 -1545.13007833506 -0.000003571713 -1545.13007863747 -0.000000302413 -1545.13007875366 -0.000000116189 -1545.13007876633 -0.000000012670 -1545.13007876925 -0.000000002919 -1545.13007877036 -0.000000001112 -1545.13007877068 -0.000000000316 -1545.13007877075 -0.000000000072 -1545.13007877078 -0.000000000029 -1545.13007877 11 1.468037346714e+03 -8.438466418048e+03 3.008230731992e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13010616585 -1545.13015888677 -0.000052720922 -1545.13016244243 -0.000003555663 -1545.13016275686 -0.000000314427 -1545.13016287358 -0.000000116717 -1545.13016288663 -0.000000013057 -1545.13016289121 -0.000000004574 -1545.13016289283 -0.000000001624 -1545.13016289313 -0.000000000299 -1545.13016289322 -0.000000000087 -1545.13016289321 0.000000000005 -1545.13016289 11 1.468038369808e+03 -8.438276788984e+03 3.008137422244e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13019130613 -1545.13024312347 -0.000051817344 -1545.13024662878 -0.000003505308 -1545.13024692455 -0.000000295767 -1545.13024703983 -0.000000115281 -1545.13024705292 -0.000000013094 -1545.13024705808 -0.000000005161 -1545.13024705966 -0.000000001581 -1545.13024705997 -0.000000000304 -1545.13024706005 -0.000000000081 -1545.13024706007 -0.000000000020 -1545.13024706 11 1.468039368615e+03 -8.438071057353e+03 3.008035966605e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13027586228 -1545.13032736121 -0.000051498925 -1545.13033083712 -0.000003475911 -1545.13033113703 -0.000000299914 -1545.13033125081 -0.000000113775 -1545.13033126397 -0.000000013161 -1545.13033126925 -0.000000005281 -1545.13033127080 -0.000000001546 -1545.13033127108 -0.000000000282 -1545.13033127114 -0.000000000067 -1545.13033127115 -0.000000000007 -1545.13033127 11 1.468040308442e+03 -8.437855004679e+03 3.007929415847e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13036114178 -1545.13041165919 -0.000050517411 -1545.13041508460 -0.000003425409 -1545.13041536017 -0.000000275571 -1545.13041547172 -0.000000111546 -1545.13041548373 -0.000000012008 -1545.13041548850 -0.000000004777 -1545.13041548999 -0.000000001486 -1545.13041549026 -0.000000000272 -1545.13041549031 -0.000000000047 -1545.13041549035 -0.000000000043 -1545.13041549 11 1.468041201848e+03 -8.437631508164e+03 3.007819031752e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13044528009 -1545.13049596221 -0.000050682116 -1545.13049938239 -0.000003420182 -1545.13049967697 -0.000000294581 -1545.13049978793 -0.000000110953 -1545.13049980082 -0.000000012891 -1545.13049980600 -0.000000005187 -1545.13049980749 -0.000000001484 -1545.13049980780 -0.000000000311 -1545.13049980784 -0.000000000046 -1545.13049980788 -0.000000000033 -1545.13049981 11 1.468042062672e+03 -8.437404835542e+03 3.007707187898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13053095523 -1545.13058073032 -0.000049775088 -1545.13058411240 -0.000003382080 -1545.13058437217 -0.000000259771 -1545.13058448178 -0.000000109612 -1545.13058449388 -0.000000012100 -1545.13058449899 -0.000000005111 -1545.13058450039 -0.000000001397 -1545.13058450067 -0.000000000285 -1545.13058450074 -0.000000000069 -1545.13058450076 -0.000000000015 -1545.13058450 11 1.468042904948e+03 -8.437180102111e+03 3.007596068202e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13061535612 -1545.13066591885 -0.000050562730 -1545.13066931940 -0.000003400546 -1545.13066962124 -0.000000301847 -1545.13066973076 -0.000000109517 -1545.13066974564 -0.000000014876 -1545.13066975136 -0.000000005720 -1545.13066975283 -0.000000001474 -1545.13066975314 -0.000000000312 -1545.13066975320 -0.000000000058 -1545.13066975322 -0.000000000025 -1545.13066975 11 1.468043756230e+03 -8.436964143672e+03 3.007489513285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13070302018 -1545.13075173286 -0.000048712684 -1545.13075506211 -0.000003329246 -1545.13075528737 -0.000000225263 -1545.13075539484 -0.000000107473 -1545.13075540616 -0.000000011316 -1545.13075541115 -0.000000004990 -1545.13075541244 -0.000000001291 -1545.13075541265 -0.000000000207 -1545.13075541271 -0.000000000065 -1545.13075541274 -0.000000000027 -1545.13075541 11 1.468044598595e+03 -8.436751541939e+03 3.007384103857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13078679621 -1545.13083726174 -0.000050465531 -1545.13084062721 -0.000003365466 -1545.13084096496 -0.000000337749 -1545.13084107147 -0.000000106511 -1545.13084108841 -0.000000016942 -1545.13084109432 -0.000000005907 -1545.13084109577 -0.000000001446 -1545.13084109609 -0.000000000322 -1545.13084109614 -0.000000000053 -1545.13084109615 -0.000000000014 -1545.13084109617 -0.000000000016 -1545.13084110 12 1.468045480654e+03 -8.436543208431e+03 3.007281425130e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13087613454 -1545.13092311999 -0.000046985444 -1545.13092636088 -0.000003240891 -1545.13092652186 -0.000000160984 -1545.13092662388 -0.000000102015 -1545.13092663173 -0.000000007854 -1545.13092663477 -0.000000003039 -1545.13092663590 -0.000000001127 -1545.13092663604 -0.000000000144 -1545.13092663610 -0.000000000054 -1545.13092663612 -0.000000000024 -1545.13092664 11 1.468046256279e+03 -8.436326197578e+03 3.007173141386e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13095339619 -1545.13100735458 -0.000053958391 -1545.13101077212 -0.000003417538 -1545.13101134590 -0.000000573784 -1545.13101144893 -0.000000103028 -1545.13101147608 -0.000000027148 -1545.13101148296 -0.000000006884 -1545.13101148465 -0.000000001686 -1545.13101148508 -0.000000000437 -1545.13101148512 -0.000000000040 -1545.13101148516 -0.000000000037 -1545.13101148516 0.000000000000 -1545.13101149 12 1.468047147913e+03 -8.436120399287e+03 3.007072551951e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13104233946 -1545.13109182121 -0.000049481746 -1545.13109503145 -0.000003210244 -1545.13109526840 -0.000000236946 -1545.13109536439 -0.000000095990 -1545.13109537598 -0.000000011587 -1545.13109537985 -0.000000003873 -1545.13109538109 -0.000000001241 -1545.13109538131 -0.000000000221 -1545.13109538139 -0.000000000075 -1545.13109538139 -0.000000000009 -1545.13109538 11 1.468047638428e+03 -8.435890703061e+03 3.006956133306e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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. Defaulting to unpruned grid for atomic number 45. 12225 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6710886400 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 2.98D-14 1.00D-09 XBig12= 1.31D-01 7.09D-02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.98D-14 1.00D-09 XBig12= 1.29D-02 3.35D-02. 114 vectors produced by pass 2 Test12= 2.98D-14 1.00D-09 XBig12= 5.36D-04 4.34D-03. 114 vectors produced by pass 3 Test12= 2.98D-14 1.00D-09 XBig12= 1.14D-05 4.88D-04. 114 vectors produced by pass 4 Test12= 2.98D-14 1.00D-09 XBig12= 1.36D-07 4.28D-05. 114 vectors produced by pass 5 Test12= 2.98D-14 1.00D-09 XBig12= 1.07D-09 3.91D-06. 113 vectors produced by pass 6 Test12= 2.98D-14 1.00D-09 XBig12= 6.58D-12 2.54D-07. 54 vectors produced by pass 7 Test12= 2.98D-14 1.00D-09 XBig12= 3.58D-14 1.51D-08. 1 vectors produced by pass 8 Test12= 2.98D-14 1.00D-09 XBig12= 1.93D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 852 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1545.13112446746 -1545.13117726866 -0.000052801196 -1545.13118061589 -0.000003347233 -1545.13118120267 -0.000000586777 -1545.13118130291 -0.000000100240 -1545.13118133144 -0.000000028529 -1545.13118133822 -0.000000006787 -1545.13118133996 -0.000000001739 -1545.13118134039 -0.000000000427 -1545.13118134048 -0.000000000093 -1545.13118134050 -0.000000000021 -1545.13118134049 0.000000000015 -1545.13118134 12 1.468048666462e+03 -8.435677118973e+03 3.006851545309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13121491276 -1545.13126131249 -0.000046399729 -1545.13126446818 -0.000003155690 -1545.13126467777 -0.000000209594 -1545.13126478022 -0.000000102446 -1545.13126479018 -0.000000009966 -1545.13126479478 -0.000000004598 -1545.13126479590 -0.000000001113 -1545.13126479615 -0.000000000254 -1545.13126479620 -0.000000000054 -1545.13126479624 -0.000000000036 -1545.13126479623 0.000000000007 -1545.13126480 12 1.468049108950e+03 -8.435440648077e+03 3.006734125778e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13129783069 -1545.13134398360 -0.000046152912 -1545.13134709999 -0.000003116392 -1545.13134731314 -0.000000213152 -1545.13134741468 -0.000000101534 -1545.13134742630 -0.000000011626 -1545.13134743106 -0.000000004753 -1545.13134743218 -0.000000001126 -1545.13134743240 -0.000000000211 -1545.13134743247 -0.000000000073 -1545.13134743248 -0.000000000015 -1545.13134743251 -0.000000000024 -1545.13134743 12 1.468049636275e+03 -8.435205024546e+03 3.006617076898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13138009285 -1545.13142553309 -0.000045440244 -1545.13142859948 -0.000003066392 -1545.13142880556 -0.000000206080 -1545.13142890640 -0.000000100837 -1545.13142891768 -0.000000011280 -1545.13142892241 -0.000000004728 -1545.13142892351 -0.000000001105 -1545.13142892376 -0.000000000254 -1545.13142892380 -0.000000000040 -1545.13142892384 -0.000000000037 -1545.13142892381 0.000000000030 -1545.13142892 12 1.468050092608e+03 -8.434960037351e+03 3.006495345167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13146078010 -1545.13150573131 -0.000044951214 -1545.13150875876 -0.000003027452 -1545.13150896441 -0.000000205649 -1545.13150906429 -0.000000099879 -1545.13150907603 -0.000000011739 -1545.13150908071 -0.000000004684 -1545.13150908182 -0.000000001102 -1545.13150908206 -0.000000000242 -1545.13150908211 -0.000000000050 -1545.13150908214 -0.000000000035 -1545.13150908218 -0.000000000041 -1545.13150908 12 1.468050467272e+03 -8.434707880702e+03 3.006370076432e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13153989902 -1545.13158418011 -0.000044281093 -1545.13158716272 -0.000002982611 -1545.13158736472 -0.000000201999 -1545.13158746383 -0.000000099113 -1545.13158747586 -0.000000012025 -1545.13158748057 -0.000000004714 -1545.13158748169 -0.000000001118 -1545.13158748195 -0.000000000261 -1545.13158748199 -0.000000000034 -1545.13158748200 -0.000000000016 -1545.13158748203 -0.000000000028 -1545.13158748 12 1.468050779757e+03 -8.434442274618e+03 3.006238168684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13161781991 -1545.13166121523 -0.000043395318 -1545.13166413790 -0.000002922668 -1545.13166433294 -0.000000195039 -1545.13166443103 -0.000000098093 -1545.13166444360 -0.000000012571 -1545.13166444831 -0.000000004716 -1545.13166444945 -0.000000001134 -1545.13166444971 -0.000000000261 -1545.13166444975 -0.000000000036 -1545.13166444979 -0.000000000049 -1545.13166444977 0.000000000023 -1545.13166445 12 1.468051065450e+03 -8.434162463661e+03 3.006099243186e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13169370687 -1545.13173691030 -0.000043203427 -1545.13173979605 -0.000002885755 -1545.13173998872 -0.000000192669 -1545.13174008526 -0.000000096536 -1545.13174009782 -0.000000012565 -1545.13174010243 -0.000000004605 -1545.13174010350 -0.000000001076 -1545.13174010377 -0.000000000270 -1545.13174010385 -0.000000000072 -1545.13174010388 -0.000000000031 -1545.13174010388 -0.000000000005 -1545.13174010 12 1.468051349763e+03 -8.433896254183e+03 3.005967035033e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13176886468 -1545.13181060514 -0.000041740455 -1545.13181341307 -0.000002807933 -1545.13181360908 -0.000000196011 -1545.13181370478 -0.000000095703 -1545.13181371871 -0.000000013927 -1545.13181372354 -0.000000004829 -1545.13181372470 -0.000000001161 -1545.13181372498 -0.000000000279 -1545.13181372508 -0.000000000106 -1545.13181372512 -0.000000000039 -1545.13181372511 0.000000000012 -1545.13181373 12 1.468051687641e+03 -8.433597153006e+03 3.005818584373e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13184219704 -1545.13188308103 -0.000040883990 -1545.13188582489 -0.000002743854 -1545.13188600600 -0.000000181117 -1545.13188610149 -0.000000095490 -1545.13188611631 -0.000000014818 -1545.13188612103 -0.000000004719 -1545.13188612218 -0.000000001152 -1545.13188612246 -0.000000000274 -1545.13188612256 -0.000000000108 -1545.13188612258 -0.000000000020 -1545.13188612260 -0.000000000015 -1545.13188612 12 1.468051952613e+03 -8.433293640074e+03 3.005667904631e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13191398333 -1545.13195492765 -0.000040944322 -1545.13195764863 -0.000002720971 -1545.13195782940 -0.000000180773 -1545.13195792357 -0.000000094176 -1545.13195793940 -0.000000015828 -1545.13195794390 -0.000000004498 -1545.13195794499 -0.000000001087 -1545.13195794526 -0.000000000275 -1545.13195794538 -0.000000000117 -1545.13195794538 -0.000000000002 -1545.13195794540 -0.000000000017 -1545.13195795 12 1.468052259564e+03 -8.433016964885e+03 3.005530467656e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13198567047 -1545.13202572388 -0.000040053411 -1545.13202839406 -0.000002670188 -1545.13202857731 -0.000000183249 -1545.13202867060 -0.000000093284 -1545.13202868745 -0.000000016852 -1545.13202869195 -0.000000004497 -1545.13202869309 -0.000000001146 -1545.13202869336 -0.000000000272 -1545.13202869350 -0.000000000139 -1545.13202869352 -0.000000000021 -1545.13202869352 0.000000000006 -1545.13202869 12 1.468052626306e+03 -8.432727139024e+03 3.005386528745e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13205588525 -1545.13209515785 -0.000039272598 -1545.13209777824 -0.000002620392 -1545.13209795700 -0.000000178759 -1545.13209805053 -0.000000093533 -1545.13209806829 -0.000000017755 -1545.13209807278 -0.000000004494 -1545.13209807397 -0.000000001195 -1545.13209807428 -0.000000000303 -1545.13209807436 -0.000000000086 -1545.13209807440 -0.000000000041 -1545.13209807440 0.000000000005 -1545.13209807 12 1.468052902783e+03 -8.432424879694e+03 3.005236488633e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13212444932 -1545.13216313919 -0.000038689871 -1545.13216571844 -0.000002579256 -1545.13216589320 -0.000000174756 -1545.13216598679 -0.000000093586 -1545.13216600576 -0.000000018978 -1545.13216601024 -0.000000004478 -1545.13216601140 -0.000000001161 -1545.13216601171 -0.000000000310 -1545.13216601183 -0.000000000114 -1545.13216601188 -0.000000000048 -1545.13216601188 -0.000000000001 -1545.13216601 12 1.468053178240e+03 -8.432114719817e+03 3.005082556689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13219142927 -1545.13223011964 -0.000038690363 -1545.13223268274 -0.000002563101 -1545.13223285160 -0.000000168859 -1545.13223294427 -0.000000092673 -1545.13223296239 -0.000000018127 -1545.13223296672 -0.000000004321 -1545.13223296785 -0.000000001130 -1545.13223296816 -0.000000000316 -1545.13223296825 -0.000000000085 -1545.13223296830 -0.000000000055 -1545.13223296831 -0.000000000008 -1545.13223297 12 1.468053359661e+03 -8.431818025439e+03 3.004935339337e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13225626007 -1545.13229568436 -0.000039424295 -1545.13229828400 -0.000002599643 -1545.13229846373 -0.000000179731 -1545.13229855414 -0.000000090409 -1545.13229857118 -0.000000017034 -1545.13229857542 -0.000000004242 -1545.13229857655 -0.000000001125 -1545.13229857685 -0.000000000309 -1545.13229857697 -0.000000000115 -1545.13229857703 -0.000000000060 -1545.13229857702 0.000000000013 -1545.13229858 12 1.468053464329e+03 -8.431543371048e+03 3.004799170852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13232070034 -1545.13235929334 -0.000038593002 -1545.13236185657 -0.000002563238 -1545.13236203629 -0.000000179719 -1545.13236212612 -0.000000089828 -1545.13236214290 -0.000000016776 -1545.13236214742 -0.000000004521 -1545.13236214860 -0.000000001186 -1545.13236214892 -0.000000000320 -1545.13236214906 -0.000000000138 -1545.13236214906 -0.000000000003 -1545.13236214908 -0.000000000012 -1545.13236215 12 1.468053667366e+03 -8.431243111378e+03 3.004650353016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13238277076 -1545.13242141936 -0.000038648599 -1545.13242396739 -0.000002548031 -1545.13242414323 -0.000000175834 -1545.13242423221 -0.000000088985 -1545.13242424678 -0.000000014569 -1545.13242425122 -0.000000004437 -1545.13242425243 -0.000000001207 -1545.13242425274 -0.000000000316 -1545.13242425286 -0.000000000124 -1545.13242425290 -0.000000000040 -1545.13242425288 0.000000000021 -1545.13242425 12 1.468053734476e+03 -8.430954844615e+03 3.004507548030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13244310776 -1545.13248237087 -0.000039263108 -1545.13248494622 -0.000002575345 -1545.13248513338 -0.000000187166 -1545.13248522083 -0.000000087441 -1545.13248523487 -0.000000014049 -1545.13248523927 -0.000000004394 -1545.13248524047 -0.000000001199 -1545.13248524080 -0.000000000336 -1545.13248524090 -0.000000000100 -1545.13248524094 -0.000000000034 -1545.13248524095 -0.000000000012 -1545.13248524 12 1.468053856258e+03 -8.430691969653e+03 3.004377410523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13250329384 -1545.13254158285 -0.000038289015 -1545.13254409553 -0.000002512677 -1545.13254427706 -0.000000181533 -1545.13254436367 -0.000000086612 -1545.13254437753 -0.000000013859 -1545.13254438197 -0.000000004434 -1545.13254438322 -0.000000001257 -1545.13254438359 -0.000000000364 -1545.13254438370 -0.000000000111 -1545.13254438373 -0.000000000035 -1545.13254438373 0.000000000005 -1545.13254438 12 1.468054124284e+03 -8.430411650025e+03 3.004238597300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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. Defaulting to unpruned grid for atomic number 45. 12225 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6710886400 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 2.98D-14 1.00D-09 XBig12= 1.28D-01 7.11D-02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.98D-14 1.00D-09 XBig12= 1.29D-02 3.11D-02. 114 vectors produced by pass 2 Test12= 2.98D-14 1.00D-09 XBig12= 5.34D-04 4.13D-03. 114 vectors produced by pass 3 Test12= 2.98D-14 1.00D-09 XBig12= 1.13D-05 5.36D-04. 114 vectors produced by pass 4 Test12= 2.98D-14 1.00D-09 XBig12= 1.34D-07 4.89D-05. 114 vectors produced by pass 5 Test12= 2.98D-14 1.00D-09 XBig12= 1.06D-09 3.84D-06. 113 vectors produced by pass 6 Test12= 2.98D-14 1.00D-09 XBig12= 6.73D-12 2.58D-07. 55 vectors produced by pass 7 Test12= 2.98D-14 1.00D-09 XBig12= 3.72D-14 1.55D-08. 1 vectors produced by pass 8 Test12= 2.98D-14 1.00D-09 XBig12= 2.00D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 853 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1545.13256192692 -1545.13259878045 -0.000036853531 -1545.13260120299 -0.000002422533 -1545.13260138316 -0.000000180175 -1545.13260146907 -0.000000085908 -1545.13260148433 -0.000000015258 -1545.13260148898 -0.000000004656 -1545.13260149023 -0.000000001249 -1545.13260149065 -0.000000000417 -1545.13260149078 -0.000000000134 -1545.13260149082 -0.000000000038 -1545.13260149086 -0.000000000038 -1545.13260149 12 1.468054499004e+03 -8.430105804207e+03 3.004087143596e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13261833626 -1545.13265423372 -0.000035897454 -1545.13265658581 -0.000002352092 -1545.13265675700 -0.000000171195 -1545.13265684131 -0.000000084311 -1545.13265685736 -0.000000016047 -1545.13265686188 -0.000000004522 -1545.13265686317 -0.000000001289 -1545.13265686355 -0.000000000375 -1545.13265686370 -0.000000000151 -1545.13265686370 -0.000000000000 -1545.13265686373 -0.000000000036 -1545.13265686 12 1.468054532800e+03 -8.429780289519e+03 3.003926081233e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13267343341 -1545.13270845567 -0.000035022255 -1545.13271074196 -0.000002286296 -1545.13271090609 -0.000000164132 -1545.13271099037 -0.000000084272 -1545.13271100807 -0.000000017701 -1545.13271101250 -0.000000004437 -1545.13271101381 -0.000000001303 -1545.13271101422 -0.000000000408 -1545.13271101437 -0.000000000154 -1545.13271101439 -0.000000000015 -1545.13271101443 -0.000000000040 -1545.13271101 12 1.468054689475e+03 -8.429448701387e+03 3.003761869151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13272622395 -1545.13276182218 -0.000035598233 -1545.13276413612 -0.000002313933 -1545.13276429985 -0.000000163737 -1545.13276438350 -0.000000083651 -1545.13276440067 -0.000000017166 -1545.13276440498 -0.000000004310 -1545.13276440628 -0.000000001300 -1545.13276440666 -0.000000000385 -1545.13276440682 -0.000000000152 -1545.13276440685 -0.000000000035 -1545.13276440687 -0.000000000023 -1545.13276441 12 1.468054688016e+03 -8.429128839969e+03 3.003603517568e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13277613896 -1545.13281431569 -0.000038176729 -1545.13281678311 -0.000002467416 -1545.13281696071 -0.000000177607 -1545.13281704391 -0.000000083199 -1545.13281705769 -0.000000013782 -1545.13281706196 -0.000000004262 -1545.13281706320 -0.000000001243 -1545.13281706360 -0.000000000402 -1545.13281706375 -0.000000000152 -1545.13281706380 -0.000000000050 -1545.13281706381 -0.000000000009 -1545.13281706 12 1.468054511740e+03 -8.428843410409e+03 3.003462406736e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13282728716 -1545.13286574827 -0.000038461114 -1545.13286823951 -0.000002491233 -1545.13286842057 -0.000000181068 -1545.13286850393 -0.000000083359 -1545.13286851603 -0.000000012102 -1545.13286852039 -0.000000004351 -1545.13286852166 -0.000000001277 -1545.13286852207 -0.000000000404 -1545.13286852222 -0.000000000157 -1545.13286852226 -0.000000000037 -1545.13286852227 -0.000000000014 -1545.13286852 12 1.468054523346e+03 -8.428563084556e+03 3.003323831788e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13287736550 -1545.13291596311 -0.000038597610 -1545.13291846313 -0.000002500024 -1545.13291864996 -0.000000186827 -1545.13291873294 -0.000000082985 -1545.13291874391 -0.000000010970 -1545.13291874836 -0.000000004444 -1545.13291874965 -0.000000001295 -1545.13291875008 -0.000000000427 -1545.13291875022 -0.000000000145 -1545.13291875026 -0.000000000041 -1545.13291875028 -0.000000000014 -1545.13291875 12 1.468054567514e+03 -8.428279449457e+03 3.003183664588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13292613469 -1545.13296462134 -0.000038486643 -1545.13296711351 -0.000002492175 -1545.13296730473 -0.000000191223 -1545.13296738717 -0.000000082439 -1545.13296739814 -0.000000010967 -1545.13296740268 -0.000000004544 -1545.13296740407 -0.000000001390 -1545.13296740451 -0.000000000433 -1545.13296740463 -0.000000000124 -1545.13296740470 -0.000000000073 -1545.13296740467 0.000000000035 -1545.13296740 12 1.468054625481e+03 -8.427989053338e+03 3.003040155941e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13297492360 -1545.13301158982 -0.000036666223 -1545.13301397848 -0.000002388665 -1545.13301415655 -0.000000178067 -1545.13301423804 -0.000000081487 -1545.13301425064 -0.000000012605 -1545.13301425537 -0.000000004724 -1545.13301425685 -0.000000001479 -1545.13301425731 -0.000000000462 -1545.13301425747 -0.000000000165 -1545.13301425750 -0.000000000029 -1545.13301425750 0.000000000001 -1545.13301426 12 1.468054799196e+03 -8.427667183571e+03 3.002881040161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13302207159 -1545.13305703181 -0.000034960222 -1545.13305931196 -0.000002280150 -1545.13305947525 -0.000000163297 -1545.13305955555 -0.000000080300 -1545.13305956974 -0.000000014181 -1545.13305957451 -0.000000004775 -1545.13305957605 -0.000000001536 -1545.13305957653 -0.000000000479 -1545.13305957672 -0.000000000198 -1545.13305957677 -0.000000000045 -1545.13305957676 0.000000000007 -1545.13305958 12 1.468054971712e+03 -8.427317805196e+03 3.002708297190e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13306743271 -1545.13310123782 -0.000033805109 -1545.13310343733 -0.000002199518 -1545.13310359232 -0.000000154988 -1545.13310367161 -0.000000079287 -1545.13310368694 -0.000000015334 -1545.13310369170 -0.000000004757 -1545.13310369328 -0.000000001577 -1545.13310369376 -0.000000000483 -1545.13310369394 -0.000000000179 -1545.13310369397 -0.000000000027 -1545.13310369397 -0.000000000007 -1545.13310369 12 1.468055069294e+03 -8.426956653846e+03 3.002529714540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13311095227 -1545.13314425349 -0.000033301212 -1545.13314641458 -0.000002161093 -1545.13314656622 -0.000000151643 -1545.13314664479 -0.000000078569 -1545.13314666066 -0.000000015868 -1545.13314666536 -0.000000004699 -1545.13314666695 -0.000000001597 -1545.13314666747 -0.000000000518 -1545.13314666765 -0.000000000181 -1545.13314666772 -0.000000000065 -1545.13314666771 0.000000000009 -1545.13314667 12 1.468055095613e+03 -8.426590030704e+03 3.002348444898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13315284614 -1545.13318585033 -0.000033004197 -1545.13318798991 -0.000002139583 -1545.13318813911 -0.000000149197 -1545.13318821708 -0.000000077967 -1545.13318823306 -0.000000015986 -1545.13318823776 -0.000000004692 -1545.13318823940 -0.000000001647 -1545.13318823995 -0.000000000548 -1545.13318824010 -0.000000000145 -1545.13318824015 -0.000000000049 -1545.13318824019 -0.000000000045 -1545.13318824 12 1.468055086322e+03 -8.426211429042e+03 3.002161277595e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13319361226 -1545.13322591694 -0.000032304682 -1545.13322801149 -0.000002094550 -1545.13322815101 -0.000000139517 -1545.13322822921 -0.000000078205 -1545.13322824565 -0.000000016438 -1545.13322825043 -0.000000004777 -1545.13322825210 -0.000000001676 -1545.13322825262 -0.000000000517 -1545.13322825284 -0.000000000218 -1545.13322825290 -0.000000000061 -1545.13322825287 0.000000000033 -1545.13322825 12 1.468055120148e+03 -8.425809143198e+03 3.001962375701e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13323295888 -1545.13326451730 -0.000031558416 -1545.13326655891 -0.000002041617 -1545.13326668776 -0.000000128844 -1545.13326676637 -0.000000078618 -1545.13326678318 -0.000000016804 -1545.13326678796 -0.000000004782 -1545.13326678964 -0.000000001683 -1545.13326679020 -0.000000000560 -1545.13326679038 -0.000000000178 -1545.13326679043 -0.000000000044 -1545.13326679044 -0.000000000014 -1545.13326679 12 1.468055117502e+03 -8.425389173703e+03 3.001754725763e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13327073226 -1545.13330177885 -0.000031046598 -1545.13330378115 -0.000002002292 -1545.13330390318 -0.000000122038 -1545.13330398197 -0.000000078785 -1545.13330399877 -0.000000016806 -1545.13330400351 -0.000000004737 -1545.13330400519 -0.000000001682 -1545.13330400578 -0.000000000590 -1545.13330400600 -0.000000000214 -1545.13330400603 -0.000000000036 -1545.13330400602 0.000000000016 -1545.13330401 12 1.468055055123e+03 -8.424964155840e+03 3.001544600641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13330688064 -1545.13333779715 -0.000030916511 -1545.13333978427 -0.000001987119 -1545.13333990396 -0.000000119689 -1545.13333998203 -0.000000078075 -1545.13333999872 -0.000000016688 -1545.13334000335 -0.000000004634 -1545.13334000502 -0.000000001671 -1545.13334000562 -0.000000000591 -1545.13334000582 -0.000000000206 -1545.13334000584 -0.000000000020 -1545.13334000588 -0.000000000036 -1545.13334001 12 1.468054953419e+03 -8.424543023332e+03 3.001336419453e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13334132983 -1545.13337258361 -0.000031253780 -1545.13337458592 -0.000002002312 -1545.13337470649 -0.000000120565 -1545.13337478347 -0.000000076989 -1545.13337479980 -0.000000016321 -1545.13337480437 -0.000000004578 -1545.13337480605 -0.000000001672 -1545.13337480665 -0.000000000601 -1545.13337480687 -0.000000000220 -1545.13337480689 -0.000000000027 -1545.13337480687 0.000000000020 -1545.13337481 12 1.468054839214e+03 -8.424130909009e+03 3.001132723432e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13337434741 -1545.13340608068 -0.000031733264 -1545.13340810913 -0.000002028456 -1545.13340823022 -0.000000121089 -1545.13340830620 -0.000000075975 -1545.13340832207 -0.000000015873 -1545.13340832664 -0.000000004563 -1545.13340832833 -0.000000001692 -1545.13340832891 -0.000000000580 -1545.13340832910 -0.000000000193 -1545.13340832918 -0.000000000077 -1545.13340832916 0.000000000015 -1545.13340833 12 1.468054755954e+03 -8.423725311809e+03 3.000932259502e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13340612400 -1545.13343822261 -0.000032098614 -1545.13344027288 -0.000002050265 -1545.13344039084 -0.000000117966 -1545.13344046635 -0.000000075504 -1545.13344048171 -0.000000015365 -1545.13344048625 -0.000000004539 -1545.13344048793 -0.000000001683 -1545.13344048851 -0.000000000578 -1545.13344048876 -0.000000000249 -1545.13344048875 0.000000000005 -1545.13344048877 -0.000000000012 -1545.13344049 12 1.468054703626e+03 -8.423318886716e+03 3.000731399700e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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. Defaulting to unpruned grid for atomic number 45. 12225 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6710886400 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 2.98D-14 1.00D-09 XBig12= 1.24D-01 6.99D-02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.98D-14 1.00D-09 XBig12= 1.29D-02 3.05D-02. 114 vectors produced by pass 2 Test12= 2.98D-14 1.00D-09 XBig12= 5.28D-04 3.98D-03. 114 vectors produced by pass 3 Test12= 2.98D-14 1.00D-09 XBig12= 1.09D-05 5.20D-04. 114 vectors produced by pass 4 Test12= 2.98D-14 1.00D-09 XBig12= 1.30D-07 5.01D-05. 114 vectors produced by pass 5 Test12= 2.98D-14 1.00D-09 XBig12= 1.02D-09 3.65D-06. 113 vectors produced by pass 6 Test12= 2.98D-14 1.00D-09 XBig12= 6.63D-12 2.55D-07. 54 vectors produced by pass 7 Test12= 2.98D-14 1.00D-09 XBig12= 3.65D-14 1.54D-08. 1 vectors produced by pass 8 Test12= 2.98D-14 1.00D-09 XBig12= 1.94D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 852 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1545.13343629761 -1545.13346903065 -0.000032733035 -1545.13347112118 -0.000002090534 -1545.13347123168 -0.000000110495 -1545.13347130796 -0.000000076281 -1545.13347132286 -0.000000014903 -1545.13347132740 -0.000000004540 -1545.13347132911 -0.000000001713 -1545.13347132970 -0.000000000584 -1545.13347132992 -0.000000000220 -1545.13347132994 -0.000000000025 -1545.13347132995 -0.000000000010 -1545.13347133 12 1.468054844114e+03 -8.422908810219e+03 3.000528692292e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13346628255 -1545.13349873754 -0.000032454992 -1545.13350080306 -0.000002065521 -1545.13350091074 -0.000000107677 -1545.13350098618 -0.000000075436 -1545.13350100097 -0.000000014797 -1545.13350100538 -0.000000004403 -1545.13350100702 -0.000000001638 -1545.13350100759 -0.000000000572 -1545.13350100782 -0.000000000230 -1545.13350100785 -0.000000000036 -1545.13350100784 0.000000000015 -1545.13350101 12 1.468054645561e+03 -8.422487625032e+03 3.000320651225e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13349630033 -1545.13352762952 -0.000031329186 -1545.13352961217 -0.000001982653 -1545.13352971285 -0.000000100684 -1545.13352978954 -0.000000076684 -1545.13352980484 -0.000000015303 -1545.13352980921 -0.000000004369 -1545.13352981092 -0.000000001710 -1545.13352981152 -0.000000000600 -1545.13352981172 -0.000000000202 -1545.13352981176 -0.000000000041 -1545.13352981173 0.000000000033 -1545.13352981 12 1.468054723075e+03 -8.422054886917e+03 3.000106678850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13352542198 -1545.13355572869 -0.000030306708 -1545.13355763294 -0.000001904248 -1545.13355772613 -0.000000093191 -1545.13355780399 -0.000000077867 -1545.13355781922 -0.000000015223 -1545.13355782342 -0.000000004199 -1545.13355782511 -0.000000001697 -1545.13355782570 -0.000000000584 -1545.13355782587 -0.000000000174 -1545.13355782591 -0.000000000037 -1545.13355782595 -0.000000000048 -1545.13355783 12 1.468054853460e+03 -8.421605294769e+03 2.999884247759e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13355223464 -1545.13358273713 -0.000030502482 -1545.13358465500 -0.000001917871 -1545.13358474410 -0.000000089100 -1545.13358481976 -0.000000075664 -1545.13358483419 -0.000000014427 -1545.13358483822 -0.000000004030 -1545.13358483983 -0.000000001615 -1545.13358484041 -0.000000000582 -1545.13358484061 -0.000000000191 -1545.13358484062 -0.000000000012 -1545.13358484062 -0.000000000005 -1545.13358484 12 1.468054862888e+03 -8.421154162480e+03 2.999661138241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13357803235 -1545.13360886405 -0.000030831708 -1545.13361080025 -0.000001936197 -1545.13361088850 -0.000000088249 -1545.13361096298 -0.000000074479 -1545.13361097697 -0.000000013993 -1545.13361098090 -0.000000003926 -1545.13361098246 -0.000000001559 -1545.13361098296 -0.000000000505 -1545.13361098314 -0.000000000174 -1545.13361098316 -0.000000000024 -1545.13361098320 -0.000000000039 -1545.13361098 12 1.468054860803e+03 -8.420698180718e+03 2.999435661134e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13360415568 -1545.13363420672 -0.000030051037 -1545.13363608183 -0.000001875113 -1545.13363616415 -0.000000082315 -1545.13363623985 -0.000000075705 -1545.13363625369 -0.000000013838 -1545.13363625734 -0.000000003653 -1545.13363625888 -0.000000001537 -1545.13363625940 -0.000000000520 -1545.13363625960 -0.000000000201 -1545.13363625964 -0.000000000034 -1545.13363625962 0.000000000019 -1545.13363626 12 1.468055019168e+03 -8.420224013797e+03 2.999201004709e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13362800893 -1545.13365843926 -0.000030430325 -1545.13366034430 -0.000001905039 -1545.13366042476 -0.000000080462 -1545.13366049575 -0.000000070987 -1545.13366050832 -0.000000012579 -1545.13366051191 -0.000000003587 -1545.13366051333 -0.000000001420 -1545.13366051380 -0.000000000465 -1545.13366051399 -0.000000000192 -1545.13366051398 0.000000000010 -1545.13366051401 -0.000000000035 -1545.13366051 12 1.468054941911e+03 -8.419752039303e+03 2.998967604661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13365205927 -1545.13368193262 -0.000029873343 -1545.13368379163 -0.000001859011 -1545.13368386900 -0.000000077373 -1545.13368394050 -0.000000071496 -1545.13368395312 -0.000000012622 -1545.13368395651 -0.000000003395 -1545.13368395783 -0.000000001319 -1545.13368395830 -0.000000000466 -1545.13368395848 -0.000000000180 -1545.13368395852 -0.000000000043 -1545.13368395850 0.000000000020 -1545.13368396 12 1.468055129885e+03 -8.419263554514e+03 2.998725776142e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13367447502 -1545.13370446533 -0.000029990309 -1545.13370632699 -0.000001861662 -1545.13370640288 -0.000000075892 -1545.13370647300 -0.000000070113 -1545.13370648516 -0.000000012161 -1545.13370648834 -0.000000003181 -1545.13370648960 -0.000000001261 -1545.13370649000 -0.000000000402 -1545.13370649019 -0.000000000192 -1545.13370649021 -0.000000000016 -1545.13370649022 -0.000000000005 -1545.13370649 12 1.468055080049e+03 -8.418759397995e+03 2.998476287208e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13369657502 -1545.13372694780 -0.000030372779 -1545.13372881900 -0.000001871201 -1545.13372889190 -0.000000072899 -1545.13372896262 -0.000000070722 -1545.13372897470 -0.000000012074 -1545.13372897760 -0.000000002906 -1545.13372897874 -0.000000001142 -1545.13372897916 -0.000000000419 -1545.13372897933 -0.000000000164 -1545.13372897936 -0.000000000029 -1545.13372897934 0.000000000012 -1545.13372898 12 1.468055353502e+03 -8.418240703173e+03 2.998219383868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13371710162 -1545.13374900097 -0.000031899345 -1545.13375093267 -0.000001931703 -1545.13375099776 -0.000000065097 -1545.13375108017 -0.000000082407 -1545.13375109160 -0.000000011429 -1545.13375109423 -0.000000002628 -1545.13375109541 -0.000000001183 -1545.13375109581 -0.000000000399 -1545.13375109598 -0.000000000166 -1545.13375109600 -0.000000000028 -1545.13375110 11 1.468055558438e+03 -8.417668224038e+03 2.997935681316e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13373728343 -1545.13377005974 -0.000032776312 -1545.13377207424 -0.000002014497 -1545.13377214346 -0.000000069227 -1545.13377221228 -0.000000068816 -1545.13377222344 -0.000000011159 -1545.13377222600 -0.000000002562 -1545.13377222704 -0.000000001043 -1545.13377222744 -0.000000000398 -1545.13377222761 -0.000000000167 -1545.13377222764 -0.000000000033 -1545.13377222766 -0.000000000014 -1545.13377223 12 1.468054694568e+03 -8.417085973165e+03 2.997647896657e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13375893841 -1545.13379027103 -0.000031332621 -1545.13379218851 -0.000001917485 -1545.13379225589 -0.000000067377 -1545.13379232297 -0.000000067081 -1545.13379233384 -0.000000010863 -1545.13379233637 -0.000000002536 -1545.13379233744 -0.000000001070 -1545.13379233777 -0.000000000326 -1545.13379233796 -0.000000000191 -1545.13379233795 0.000000000005 -1545.13379234 11 1.468055167942e+03 -8.416510208934e+03 2.997362705998e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13377515344 -1545.13380906641 -0.000033912967 -1545.13381115175 -0.000002085338 -1545.13381121302 -0.000000061275 -1545.13381128354 -0.000000070516 -1545.13381129417 -0.000000010627 -1545.13381129666 -0.000000002491 -1545.13381129774 -0.000000001080 -1545.13381129809 -0.000000000353 -1545.13381129824 -0.000000000154 -1545.13381129827 -0.000000000024 -1545.13381130 11 1.468054548072e+03 -8.415957792271e+03 2.997089738666e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13379961274 -1545.13382777165 -0.000028158912 -1545.13382950603 -0.000001734374 -1545.13382956498 -0.000000058949 -1545.13382962547 -0.000000060492 -1545.13382963637 -0.000000010901 -1545.13382963871 -0.000000002344 -1545.13382963985 -0.000000001139 -1545.13382964020 -0.000000000353 -1545.13382964036 -0.000000000157 -1545.13382964039 -0.000000000031 -1545.13382964 11 1.468055672568e+03 -8.415439628885e+03 2.996832931659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13378863329 -1545.13384448790 -0.000055854603 -1545.13384792068 -0.000003432780 -1545.13384807605 -0.000000155371 -1545.13384812675 -0.000000050700 -1545.13384815279 -0.000000026039 -1545.13384815493 -0.000000002141 -1545.13384815607 -0.000000001142 -1545.13384815646 -0.000000000386 -1545.13384815662 -0.000000000161 -1545.13384815665 -0.000000000031 -1545.13384816 11 1.468053282691e+03 -8.414985802056e+03 2.996609583432e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13381663157 -1545.13386747465 -0.000050843080 -1545.13387051370 -0.000003039051 -1545.13387083048 -0.000000316779 -1545.13387086094 -0.000000030455 -1545.13387090048 -0.000000039540 -1545.13387090205 -0.000000001578 -1545.13387090289 -0.000000000835 -1545.13387090318 -0.000000000293 -1545.13387090332 -0.000000000136 -1545.13387090333 -0.000000000010 -1545.13387090 11 1.468058406870e+03 -8.414501841248e+03 2.996367516757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13375083520 -1545.13388697501 -0.000136139816 -1545.13389538054 -0.000008405528 -1545.13389604109 -0.000000660553 -1545.13389606806 -0.000000026968 -1545.13389613497 -0.000000066911 -1545.13389613665 -0.000000001676 -1545.13389613729 -0.000000000646 -1545.13389613744 -0.000000000146 -1545.13389613755 -0.000000000111 -1545.13389613759 -0.000000000037 -1545.13389613761 -0.000000000021 -1545.13389614 12 1.468051434134e+03 -8.414135135366e+03 2.996187894679e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13383276238 -1545.13392089834 -0.000088135954 -1545.13392630033 -0.000005401996 -1545.13392689733 -0.000000596996 -1545.13392692460 -0.000000027270 -1545.13392696909 -0.000000044489 -1545.13392697163 -0.000000002542 -1545.13392697256 -0.000000000930 -1545.13392697297 -0.000000000403 -1545.13392697306 -0.000000000100 -1545.13392697312 -0.000000000058 -1545.13392697313 -0.000000000005 -1545.13392697 12 1.468057364687e+03 -8.413703291083e+03 2.995970440485e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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. Defaulting to unpruned grid for atomic number 45. 12225 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6710886400 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 2.98D-14 1.00D-09 XBig12= 1.21D-01 6.84D-02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.98D-14 1.00D-09 XBig12= 1.28D-02 3.37D-02. 114 vectors produced by pass 2 Test12= 2.98D-14 1.00D-09 XBig12= 5.22D-04 3.97D-03. 114 vectors produced by pass 3 Test12= 2.98D-14 1.00D-09 XBig12= 1.07D-05 5.12D-04. 114 vectors produced by pass 4 Test12= 2.98D-14 1.00D-09 XBig12= 1.26D-07 5.03D-05. 114 vectors produced by pass 5 Test12= 2.98D-14 1.00D-09 XBig12= 9.77D-10 3.44D-06. 112 vectors produced by pass 6 Test12= 2.98D-14 1.00D-09 XBig12= 6.40D-12 2.50D-07. 54 vectors produced by pass 7 Test12= 2.98D-14 1.00D-09 XBig12= 3.52D-14 1.51D-08. 1 vectors produced by pass 8 Test12= 2.98D-14 1.00D-09 XBig12= 1.87D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 851 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1545.13387612904 -1545.13395364178 -0.000077512741 -1545.13395844983 -0.000004808050 -1545.13395864908 -0.000000199251 -1545.13395871012 -0.000000061037 -1545.13395874460 -0.000000034473 -1545.13395874668 -0.000000002089 -1545.13395874779 -0.000000001107 -1545.13395874815 -0.000000000357 -1545.13395874827 -0.000000000119 -1545.13395874835 -0.000000000080 -1545.13395875 11 1.468055612662e+03 -8.413284830700e+03 2.995762951227e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13390131578 -1545.13398265845 -0.000081342667 -1545.13398777473 -0.000005116284 -1545.13398780098 -0.000000026247 -1545.13398793684 -0.000000135863 -1545.13398794449 -0.000000007642 -1545.13398794628 -0.000000001795 -1545.13398794678 -0.000000000504 -1545.13398794700 -0.000000000215 -1545.13398794712 -0.000000000121 -1545.13398794713 -0.000000000014 -1545.13398795 11 1.468055060657e+03 -8.412895820109e+03 2.995569710469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13394031895 -1545.13401204778 -0.000071728826 -1545.13401653715 -0.000004489375 -1545.13401657149 -0.000000034336 -1545.13401668908 -0.000000117591 -1545.13401669789 -0.000000008813 -1545.13401669962 -0.000000001724 -1545.13401670020 -0.000000000587 -1545.13401670042 -0.000000000217 -1545.13401670052 -0.000000000097 -1545.13401670052 -0.000000000002 -1545.13401670 11 1.468055161836e+03 -8.412502943740e+03 2.995374416362e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13397722443 -1545.13404045990 -0.000063235466 -1545.13404440084 -0.000003940949 -1545.13404443248 -0.000000031631 -1545.13404453751 -0.000000105038 -1545.13404454518 -0.000000007668 -1545.13404454700 -0.000000001823 -1545.13404454752 -0.000000000515 -1545.13404454772 -0.000000000198 -1545.13404454780 -0.000000000085 -1545.13404454784 -0.000000000035 -1545.13404455 11 1.468055280410e+03 -8.412097222157e+03 2.995172994949e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13401134497 -1545.13406788549 -0.000056540519 -1545.13407139575 -0.000003510263 -1545.13407143086 -0.000000035111 -1545.13407152259 -0.000000091727 -1545.13407153028 -0.000000007693 -1545.13407153215 -0.000000001870 -1545.13407153277 -0.000000000624 -1545.13407153301 -0.000000000231 -1545.13407153310 -0.000000000099 -1545.13407153313 -0.000000000029 -1545.13407153 11 1.468055137696e+03 -8.411689301347e+03 2.994970818459e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13404086975 -1545.13409428437 -0.000053414615 -1545.13409760858 -0.000003324207 -1545.13409764101 -0.000000032431 -1545.13409772719 -0.000000086182 -1545.13409773384 -0.000000006655 -1545.13409773580 -0.000000001960 -1545.13409773644 -0.000000000636 -1545.13409773668 -0.000000000241 -1545.13409773681 -0.000000000132 -1545.13409773684 -0.000000000024 -1545.13409774 11 1.468054943929e+03 -8.411297354257e+03 2.994776754813e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13407155582 -1545.13412012656 -0.000048570739 -1545.13412314387 -0.000003017305 -1545.13412317903 -0.000000035167 -1545.13412325750 -0.000000078466 -1545.13412326510 -0.000000007603 -1545.13412326707 -0.000000001966 -1545.13412326778 -0.000000000709 -1545.13412326809 -0.000000000316 -1545.13412326818 -0.000000000091 -1545.13412326820 -0.000000000019 -1545.13412327 11 1.468054824519e+03 -8.410918113315e+03 2.994589138169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13409344019 -1545.13414462110 -0.000051180903 -1545.13414782280 -0.000003201700 -1545.13414785566 -0.000000032866 -1545.13414793701 -0.000000081354 -1545.13414794388 -0.000000006863 -1545.13414794597 -0.000000002097 -1545.13414794668 -0.000000000704 -1545.13414794701 -0.000000000330 -1545.13414794714 -0.000000000132 -1545.13414794718 -0.000000000039 -1545.13414795 11 1.468054261883e+03 -8.410558022106e+03 2.994411272744e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13412637125 -1545.13416875445 -0.000042383194 -1545.13417138566 -0.000002631211 -1545.13417145216 -0.000000066505 -1545.13417150169 -0.000000049532 -1545.13417151461 -0.000000012919 -1545.13417151663 -0.000000002013 -1545.13417151769 -0.000000001059 -1545.13417151809 -0.000000000407 -1545.13417151822 -0.000000000131 -1545.13417151823 -0.000000000009 -1545.13417152 11 1.468054724904e+03 -8.410215591890e+03 2.994241925951e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13411913232 -1545.13418788740 -0.000068755082 -1545.13419219403 -0.000004306625 -1545.13419235040 -0.000000156372 -1545.13419239769 -0.000000047287 -1545.13419242783 -0.000000030143 -1545.13419242977 -0.000000001944 -1545.13419243076 -0.000000000989 -1545.13419243120 -0.000000000442 -1545.13419243141 -0.000000000204 -1545.13419243141 -0.000000000008 -1545.13419243 11 1.468052414511e+03 -8.409912368454e+03 2.994093011877e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13416095256 -1545.13420904974 -0.000048097182 -1545.13421193014 -0.000002880402 -1545.13421229818 -0.000000368030 -1545.13421232326 -0.000000025085 -1545.13421234263 -0.000000019368 -1545.13421234502 -0.000000002390 -1545.13421234633 -0.000000001312 -1545.13421234688 -0.000000000546 -1545.13421234701 -0.000000000129 -1545.13421234704 -0.000000000030 -1545.13421234705 -0.000000000013 -1545.13421235 12 1.468056073999e+03 -8.409621236657e+03 2.993947863470e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13412259499 -1545.13422307290 -0.000100477904 -1545.13422918579 -0.000006112894 -1545.13422982310 -0.000000637311 -1545.13422984533 -0.000000022228 -1545.13422991147 -0.000000066140 -1545.13422991368 -0.000000002210 -1545.13422991479 -0.000000001109 -1545.13422991531 -0.000000000524 -1545.13422991552 -0.000000000202 -1545.13422991558 -0.000000000062 -1545.13422991557 0.000000000009 -1545.13422992 12 1.468050524501e+03 -8.409400535728e+03 2.993841530903e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13421092663 -1545.13425100879 -0.000040082155 -1545.13425339403 -0.000002385245 -1545.13425381708 -0.000000423048 -1545.13425385102 -0.000000033938 -1545.13425386195 -0.000000010935 -1545.13425386443 -0.000000002473 -1545.13425386557 -0.000000001141 -1545.13425386618 -0.000000000608 -1545.13425386642 -0.000000000243 -1545.13425386645 -0.000000000030 -1545.13425386645 0.000000000001 -1545.13425387 12 1.468055728450e+03 -8.409072623430e+03 2.993676958867e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13421161600 -1545.13426932137 -0.000057705369 -1545.13427284210 -0.000003520723 -1545.13427304719 -0.000000205092 -1545.13427309374 -0.000000046551 -1545.13427312589 -0.000000032151 -1545.13427312857 -0.000000002681 -1545.13427313017 -0.000000001595 -1545.13427313072 -0.000000000552 -1545.13427313091 -0.000000000196 -1545.13427313094 -0.000000000029 -1545.13427313 11 1.468052667007e+03 -8.408888653730e+03 2.993588209533e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13425245357 -1545.13429012428 -0.000037670711 -1545.13429243246 -0.000002308185 -1545.13429257254 -0.000000140077 -1545.13429260661 -0.000000034075 -1545.13429261361 -0.000000006992 -1545.13429261557 -0.000000001966 -1545.13429261653 -0.000000000960 -1545.13429261699 -0.000000000460 -1545.13429261711 -0.000000000113 -1545.13429261712 -0.000000000016 -1545.13429262 11 1.468055171063e+03 -8.408571718093e+03 2.993430301172e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13424746844 -1545.13430720356 -0.000059735117 -1545.13431085882 -0.000003655267 -1545.13431100103 -0.000000142205 -1545.13431105509 -0.000000054061 -1545.13431107876 -0.000000023670 -1545.13431108114 -0.000000002381 -1545.13431108242 -0.000000001279 -1545.13431108285 -0.000000000432 -1545.13431108298 -0.000000000126 -1545.13431108304 -0.000000000066 -1545.13431108 11 1.468052468197e+03 -8.408331527927e+03 2.993313366931e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13428334744 -1545.13432733361 -0.000043986173 -1545.13433003588 -0.000002702268 -1545.13433020889 -0.000000173011 -1545.13433024259 -0.000000033700 -1545.13433024815 -0.000000005560 -1545.13433024985 -0.000000001697 -1545.13433025062 -0.000000000778 -1545.13433025099 -0.000000000369 -1545.13433025111 -0.000000000120 -1545.13433025112 -0.000000000010 -1545.13433025 11 1.468056026416e+03 -8.408023732422e+03 2.993159653128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13426294223 -1545.13434405654 -0.000081114307 -1545.13434902430 -0.000004967765 -1545.13434933231 -0.000000308009 -1545.13434936833 -0.000000036016 -1545.13434939720 -0.000000028870 -1545.13434939934 -0.000000002144 -1545.13434940035 -0.000000001003 -1545.13434940065 -0.000000000305 -1545.13434940078 -0.000000000130 -1545.13434940078 -0.000000000003 -1545.13434940 11 1.468051509602e+03 -8.407731714044e+03 2.993017400092e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13430531945 -1545.13436718151 -0.000061862058 -1545.13437095287 -0.000003771360 -1545.13437126974 -0.000000316878 -1545.13437129847 -0.000000028728 -1545.13437131557 -0.000000017096 -1545.13437131744 -0.000000001875 -1545.13437131819 -0.000000000744 -1545.13437131841 -0.000000000220 -1545.13437131851 -0.000000000106 -1545.13437131854 -0.000000000027 -1545.13437132 11 1.468056181100e+03 -8.407433833403e+03 2.992868185598e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13431195651 -1545.13438918858 -0.000077232074 -1545.13439390046 -0.000004711882 -1545.13439423065 -0.000000330189 -1545.13439427144 -0.000000040792 -1545.13439428141 -0.000000009964 -1545.13439428293 -0.000000001525 -1545.13439428378 -0.000000000852 -1545.13439428401 -0.000000000227 -1545.13439428411 -0.000000000097 -1545.13439428412 -0.000000000011 -1545.13439428 11 1.468052858705e+03 -8.407094897044e+03 2.992701619603e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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. Defaulting to unpruned grid for atomic number 45. 12225 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6710886400 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 2.98D-14 1.00D-09 XBig12= 1.16D-01 6.61D-02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.98D-14 1.00D-09 XBig12= 1.27D-02 3.25D-02. 114 vectors produced by pass 2 Test12= 2.98D-14 1.00D-09 XBig12= 5.17D-04 3.99D-03. 114 vectors produced by pass 3 Test12= 2.98D-14 1.00D-09 XBig12= 1.06D-05 5.27D-04. 114 vectors produced by pass 4 Test12= 2.98D-14 1.00D-09 XBig12= 1.24D-07 5.15D-05. 114 vectors produced by pass 5 Test12= 2.98D-14 1.00D-09 XBig12= 9.63D-10 3.33D-06. 113 vectors produced by pass 6 Test12= 2.98D-14 1.00D-09 XBig12= 6.34D-12 2.55D-07. 58 vectors produced by pass 7 Test12= 2.98D-14 1.00D-09 XBig12= 3.49D-14 1.54D-08. 1 vectors produced by pass 8 Test12= 2.98D-14 1.00D-09 XBig12= 1.87D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 856 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1545.13432886407 -1545.13441226210 -0.000083398030 -1545.13441749171 -0.000005229616 -1545.13441762378 -0.000000132066 -1545.13441767445 -0.000000050673 -1545.13441769033 -0.000000015875 -1545.13441769186 -0.000000001535 -1545.13441769251 -0.000000000649 -1545.13441769273 -0.000000000216 -1545.13441769281 -0.000000000079 -1545.13441769281 -0.000000000001 -1545.13441769 11 1.468054793465e+03 -8.406827789348e+03 2.992568603937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13437060375 -1545.13443393217 -0.000063328418 -1545.13443788457 -0.000003952408 -1545.13443797080 -0.000000086225 -1545.13443800907 -0.000000038274 -1545.13443801190 -0.000000002828 -1545.13443801371 -0.000000001814 -1545.13443801426 -0.000000000548 -1545.13443801451 -0.000000000248 -1545.13443801462 -0.000000000106 -1545.13443801461 0.000000000010 -1545.13443801 11 1.468054233994e+03 -8.406552531585e+03 2.992432827157e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13439586119 -1545.13445317324 -0.000057312054 -1545.13445675671 -0.000003583468 -1545.13445684418 -0.000000087470 -1545.13445687613 -0.000000031951 -1545.13445687986 -0.000000003730 -1545.13445688219 -0.000000002325 -1545.13445688296 -0.000000000770 -1545.13445688328 -0.000000000322 -1545.13445688340 -0.000000000121 -1545.13445688341 -0.000000000015 -1545.13445688 11 1.468053978369e+03 -8.406335784841e+03 2.992326036103e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13441923273 -1545.13447112041 -0.000051887678 -1545.13447437666 -0.000003256255 -1545.13447446282 -0.000000086153 -1545.13447449271 -0.000000029894 -1545.13447449811 -0.000000005399 -1545.13447450097 -0.000000002864 -1545.13447450191 -0.000000000934 -1545.13447450236 -0.000000000456 -1545.13447450247 -0.000000000110 -1545.13447450250 -0.000000000025 -1545.13447450 11 1.468053851828e+03 -8.406164646018e+03 2.992241936262e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1545.13444433240 -1545.13448802616 -0.000043693758 -1545.13449078270 -0.000002756544 -1545.13449086029 -0.000000077589 -1545.13449089555 -0.000000035261 -1545.13449090280 -0.000000007249 -1545.13449090637 -0.000000003565 -1545.13449090764 -0.000000001274 -1545.13449090816 -0.000000000516 -1545.13449090834 -0.000000000182 -1545.13449090834 0.000000000003 -1545.13449091 11 1.468053878979e+03 -8.406038450277e+03 2.992180172772e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710475824 LenY= 6710279132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 237.749 -1.711 210.517 1.140 -15.764 255.558 PT508221.800S 2024-01-17T22:51:22.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C C O H H O C O N H Rh C C C H C H C H H H Cl O C O C H H H C H H H C H H H 0.065700 -0.144772 -0.394885 0.619902 -0.413081 0.173442 0.427983 -0.539489 0.745041 -0.466638 -0.462839 0.177685 0.086592 -0.132866 -0.123465 -0.178257 0.198894 -0.131062 0.204452 -0.121452 0.188929 0.207461 0.197449 -0.345181 -0.500671 0.631210 -0.508623 -0.232579 0.141805 0.180357 0.148137 -0.221647 0.145949 0.148840 0.174784 -0.456276 0.153662 0.190326 0.165185 -0.00000 -19.23978 -14.48549 -10.45151 -10.44624 -10.37480 -10.34237 -10.33790 -10.33735 -10.33725 -10.33528 -10.32668 -10.32391 -10.32304 -10.29961 -10.27772 -10.27244 -9.51452 -7.25874 -7.25535 -7.25417 -3.37286 -2.13780 -2.10960 -2.10561 -1.23421 -1.22502 -1.19089 -1.13347 -1.11770 -1.04775 -1.01924 -0.87931 -0.86133 -0.84709 -0.84518 -0.83919 -0.83523 -0.82211 -0.79006 -0.71015 -0.70293 -0.67832 -0.66303 -0.66098 -0.64772 -0.62766 -0.62684 -0.60581 -0.59022 -0.58233 -0.57754 -0.56627 -0.56161 -0.53590 -0.52743 -0.52336 -0.51238 -0.51184 -0.50918 -0.49785 -0.49101 -0.49020 -0.48875 -0.48765 -0.48585 -0.48448 -0.47489 -0.46851 -0.46060 -0.45257 -0.42995 -0.42389 -0.42010 -0.40531 -0.39868 -0.39443 -0.39086 -0.36906 -0.36001 -0.35815 -0.33553 -0.32533 -0.32198 -0.31854 -0.29964 -0.27308 -0.00349 0.03265 0.05392 0.07320 0.08504 0.09017 0.10599 0.10720 0.11132 0.11697 0.12638 0.16655 0.16984 0.17536 0.18796 0.19202 0.20168 0.20780 0.21836 0.22283 0.22743 0.23587 0.24196 0.24634 0.25221 0.25568 0.26311 0.26433 0.26720 0.27066 0.27520 0.28681 0.28842 0.29117 0.29606 0.30150 0.30900 0.31205 0.32233 0.33000 0.33895 0.34147 0.35108 0.36323 0.36903 0.37828 0.38755 0.40147 0.42236 0.42791 0.44091 0.45387 0.47632 0.49353 0.50266 0.51537 0.52941 0.54435 0.56009 0.56372 0.57925 0.58656 0.59838 0.60581 0.60770 0.62828 0.63993 0.64589 0.65065 0.66166 0.67179 0.67529 0.67613 0.68290 0.69120 0.69539 0.70330 0.72373 0.73578 0.73734 0.74554 0.75104 0.76395 0.77159 0.77686 0.79025 0.79496 0.80504 0.80671 0.81687 0.83278 0.84388 0.84854 0.85048 0.85770 0.86486 0.87365 0.87987 0.88391 0.89696 0.90136 0.90768 0.91575 0.92063 0.93030 0.93205 0.93791 0.93923 0.95120 0.95691 0.95862 0.96223 0.96830 0.98413 0.98499 0.99603 1.00119 1.00922 1.01690 1.02882 1.03147 1.03945 1.04032 1.05089 1.05808 1.06525 1.06941 1.07351 1.09171 1.09844 1.11058 1.11636 1.12332 1.12554 1.14796 1.17413 1.18104 1.19012 1.20197 1.20915 1.22935 1.24171 1.24951 1.25980 1.27398 1.29286 1.30262 1.31493 1.32144 1.34002 1.34525 1.35652 1.36147 1.38508 1.39247 1.39467 1.41372 1.42257 1.43596 1.45436 1.45979 1.46890 1.48617 1.49067 1.49306 1.51508 1.53124 1.53435 1.54608 1.55564 1.57456 1.60199 1.60447 1.60718 1.63166 1.64555 1.66987 1.67963 1.71033 1.71605 1.74129 1.75146 1.75741 1.76035 1.79064 1.80293 1.80993 1.83579 1.85301 1.86309 1.87386 1.87566 1.89031 1.90639 1.91425 1.92608 1.93437 1.93756 1.94983 1.97000 1.98243 1.98727 1.99714 2.00620 2.01622 2.02635 2.03596 2.05224 2.05934 2.06774 2.08081 2.08835 2.10149 2.10837 2.11502 2.12120 2.12604 2.13056 2.13644 2.14616 2.15168 2.16699 2.17030 2.17470 2.17857 2.19287 2.20005 2.20609 2.21806 2.22925 2.24412 2.24750 2.26307 2.27352 2.29472 2.31223 2.32034 2.34034 2.34699 2.37850 2.39982 2.41389 2.43965 2.44708 2.45469 2.48690 2.49557 2.49880 2.50804 2.51344 2.51937 2.52816 2.53124 2.54430 2.54863 2.55600 2.56508 2.57990 2.58414 2.58903 2.59522 2.60778 2.61004 2.61561 2.63266 2.65507 2.66457 2.68507 2.69533 2.70826 2.71458 2.73664 2.75481 2.76937 2.78298 2.78663 2.79000 2.79802 2.80407 2.80876 2.83007 2.84608 2.85834 2.87039 2.87306 2.88893 2.90360 2.92593 2.93548 2.95492 2.96091 2.98877 2.99062 3.02173 3.03202 3.04672 3.07862 3.08658 3.13545 3.18003 3.19306 3.22712 3.23959 3.27282 3.27825 3.31878 3.33946 3.34286 3.35211 3.37121 3.37383 3.39195 3.41848 3.44498 3.49363 3.52331 3.53546 3.53783 3.56881 3.60633 3.70332 3.86727 3.88028 3.88549 37.57883 37.85642 38.18830 49.61028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C C O H H O C O N H Rh C C C H C H C H H H Cl O C O C H H H C H H H C H H H 0.079668 -0.208849 -0.053140 0.488499 -0.430568 0.156652 0.370370 -0.540375 0.773312 -0.496887 -0.468646 0.155065 0.059956 -0.120555 -0.103502 -0.200142 0.189306 -0.189456 0.196684 -0.086208 0.174323 0.196994 0.201055 -0.404434 -0.454731 0.630831 -0.454682 -0.230259 0.134682 0.173250 0.144467 -0.222876 0.140540 0.146408 0.169633 -0.454220 0.161212 0.179010 0.197610 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 13 14 15 16 18 20 24 25 26 27 28 32 36 C C C C O O C O N Rh C C C C C Cl O C O C C C 0.236320 -0.053784 -0.053140 0.488499 -0.430568 -0.540375 0.773312 -0.496887 -0.468646 0.059956 0.068751 0.093182 -0.025818 0.007538 0.114847 -0.404434 -0.454731 0.630831 -0.084312 0.222141 0.233705 0.083612 -0.00000 -8.83455523e-01 -8.86407582e-01 3.13611200e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2455 -2.2530 7.9712 8.5825 -134.9802 -143.4715 -140.9903 -12.4473 -6.4288 5.6436 4.8338 -3.6575 -1.1763 -12.4473 -6.4288 5.6436 24.9283 18.8827 6.5486 5.4980 -9.2539 69.4861 28.1565 -12.8514 13.5954 13.8494 -4181.1906 -1844.0554 -1939.8769 14.2783 -98.9138 21.2636 9.0200 -27.0187 76.7544 -1072.1338 -1113.3901 -664.1841 32.6224 -16.6630 61.8399