Gaussian 16 23-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 0 365.05899999999986 AuxInfo=1/0/N:35,12,16,2,3,33,1,4,9,11,32,10,5,8,34,20;22,23,24,26,28;21/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:38C3C3C3COHHOC3O1NCHHHCHHHH2RhCCCHCHCHHHOC3OCHHH/rB:s1;s2;s3;s1s4;s3;s2;s1;s8;s9;s9;s11;s12;s12;s12;s11;s16;s16;s16;s4;s4;s21;s21s22;s21s22;s22;s21s23;s23;s21s24s26;s24;s26;s28;s21;s32;s20s33;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l1.exe "/scratch/jc1351b/gaussian/216534/Gau-49031.inp" -scrdir="/scratch/jc1351b/gaussian/216534/" oldchk=c5ab3.chk chk=c5ab-ircr.chk CPU= 1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31 mem=50GB #p irc=(rcfc,recalc=20,maxpoints=1000,recorrect=never,stepsize=12,reve 1/10=5,18=10,22=2,26=3,29=7,38=1,39=12,42=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=3,39=12,42=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=3,39=12,42=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 12 12 12 12 16 1 1 16 12 16 14 12 1 1 1 12 1 1 1 1 103 12 12 12 1 12 1 12 1 1 1 16 12 16 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 102.9048000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 0 0 0 2 0 1 1 1 0 1 1 1 1 1 0 0 0 1 0 1 0 1 1 1 0 0 0 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 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 229.5000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 5.6000000 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: "c5ab-ircr.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 -0.0283366386 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.370431 0.000000 2.194347 1.406354 0.000000 2.195102 2.279694 1.400049 0.000000 1.323550 2.245752 2.240725 1.397335 0.000000 3.247567 2.226746 1.082957 2.206729 3.286071 0.000000 2.189934 1.078790 2.249297 3.332710 3.276886 2.731139 0.000000 1.335509 2.443707 3.509142 3.452643 2.276981 4.535625 2.858522 0.000000 2.321071 3.459675 4.400561 4.138688 2.880112 5.437750 3.877688 1.397170 0.000000 2.626018 3.632760 4.319930 3.947894 2.873504 5.306939 4.165006 2.277833 1.215752 0.000000 3.472472 4.589701 5.633113 5.377269 4.052562 6.669974 4.854635 2.254942 1.337083 2.292413 0.000000 4.004708 5.011784 6.167776 6.038425 4.729156 7.172838 5.117823 2.673532 2.475670 3.623279 1.455716 0.000000 4.858899 5.960837 7.033650 6.755418 5.396616 8.064122 6.143096 3.564036 3.247694 4.308649 2.082431 1.093298 0.000000 4.569163 5.370804 6.648089 6.714365 5.481994 7.590164 5.260949 3.262494 3.091621 4.172849 2.104473 1.095324 1.778154 0.000000 3.485732 4.433671 5.561246 5.479436 4.235624 6.539490 4.557581 2.249885 2.630841 3.844250 2.106729 1.086899 1.771501 1.779380 0.000000 4.717736 5.815199 6.793733 6.456348 5.156181 7.819493 6.073802 3.618347 2.403383 2.799540 1.454691 2.469961 2.645789 2.824637 3.393931 0.000000 4.719917 5.790483 6.629138 6.218712 5.008172 7.629477 6.136851 3.850078 2.470127 2.350702 2.088544 3.390195 3.650518 3.778043 4.184776 1.087899 0.000000 5.334823 6.282813 7.380059 7.212183 5.958008 8.360954 6.365725 4.190494 3.090302 3.508671 2.098661 2.739626 2.969129 2.653774 3.763463 1.094926 1.780445 0.000000 5.387615 6.587480 7.502993 7.024724 5.670537 8.560016 6.918758 4.265876 3.150524 3.588386 2.093308 2.738023 2.456362 3.237093 3.665124 1.093945 1.780903 1.780459 0.000000 3.372395 3.430675 2.362540 1.408287 2.417720 2.751849 4.421072 4.536198 5.297363 5.180461 6.443507 6.977928 7.582331 7.736536 6.310800 7.548460 7.349551 8.374261 7.989046 0.000000 3.849399 3.887340 2.870617 2.065806 2.961246 3.178385 4.830218 4.994194 5.217132 4.548520 6.511502 7.478852 8.154579 8.154975 7.125747 7.272152 6.737646 8.054791 7.852190 2.493541 0.000000 5.675059 5.948992 5.052561 4.115616 4.663407 5.336065 6.883100 6.601339 6.444901 5.535853 7.626585 8.783160 9.311524 9.525106 8.608517 8.053547 7.312264 8.898964 8.505191 4.281891 2.195075 0.000000 4.699486 5.260179 4.592936 3.460169 3.620750 5.153652 6.249304 5.464744 5.223348 4.373422 6.337160 7.484676 7.947018 8.283387 7.342947 6.765106 6.076732 7.670321 7.148664 3.794508 2.105575 1.448854 0.000000 5.570004 5.618444 4.786476 4.196204 4.821974 4.952091 6.414266 6.534738 6.364536 5.372333 7.606334 8.806323 9.458157 9.416172 8.674107 8.015801 7.233034 8.734591 8.622817 4.675365 2.210827 1.402203 2.303684 0.000000 6.534641 6.781990 5.766593 4.790200 5.440355 5.950073 7.738337 7.495804 7.401923 6.541296 8.564009 9.678089 10.161670 10.463171 9.456296 9.006612 8.281256 9.887716 9.394968 4.660591 2.921529 1.081476 2.255812 2.222686 0.000000 3.900581 4.440867 4.052314 3.192829 3.134680 4.709600 5.324738 4.585639 4.210823 3.218933 5.383715 6.619519 7.196462 7.301228 6.571971 5.778413 5.045566 6.582538 6.326584 4.033475 2.155275 2.340152 1.434983 2.333745 3.381275 0.000000 4.905400 5.649764 5.033284 3.736220 3.700727 5.678859 6.687548 5.549523 5.316376 4.615524 6.307080 7.373317 7.706641 8.266954 7.208261 6.737647 6.128871 7.724862 6.964808 3.836215 2.826197 2.257731 1.082097 3.345530 2.707887 2.247013 0.000000 4.503646 4.647108 4.122621 3.633500 3.958819 4.507381 5.391397 5.342386 5.064174 4.028041 6.299441 7.533580 8.227833 8.082304 7.475436 6.688816 5.914552 7.352810 7.371398 4.507227 2.150835 2.303488 2.287027 1.449277 3.353047 1.415803 3.333403 0.000000 6.365415 6.226232 5.323051 4.930586 5.705325 5.286143 6.931350 7.388192 7.270304 6.276149 8.531682 9.721738 10.420855 10.275865 9.575105 8.942168 8.146039 9.602949 9.598282 5.345276 2.951664 2.221628 3.352446 1.081114 2.687787 3.373082 4.361102 2.258148 0.000000 3.298161 4.074567 4.025065 3.223853 2.710061 4.858708 4.913658 3.733519 3.186303 2.173146 4.317203 5.587909 6.155468 6.268901 5.615973 4.699560 4.000599 5.516890 5.264123 4.246027 2.874818 3.392074 2.260723 3.381390 4.400214 1.084395 2.722653 2.232822 4.385012 0.000000 4.525208 4.489511 4.159630 4.013108 4.292234 4.482735 5.049461 5.306734 5.012217 3.975179 6.234953 7.463702 8.246190 7.875889 7.454414 6.598618 5.830821 7.121517 7.401195 5.071662 2.869772 3.344191 3.333913 2.255536 4.360019 2.226824 4.347239 1.082448 2.706931 2.682806 0.000000 5.092096 4.827598 3.466621 2.920230 4.204661 3.253068 5.698261 6.361285 6.895377 6.425416 8.165685 8.926954 9.590868 9.621286 8.379251 9.088606 8.661042 9.884471 9.618914 2.340814 2.073970 3.289514 3.679141 3.526970 3.369128 4.181062 4.090685 4.040530 3.811928 4.895581 4.669861 0.000000 5.235236 5.019716 3.688063 3.094227 4.314861 3.503563 5.897606 6.466976 7.169227 6.890359 8.363987 8.954900 9.559102 9.696428 8.290579 9.399976 9.095095 10.230222 9.849006 1.984562 2.989175 4.257083 4.398430 4.703509 4.229739 4.994833 4.535170 5.105055 5.065451 5.558340 5.748517 1.274647 0.000000 4.511259 4.467971 3.316159 2.579004 3.578456 3.406936 5.384803 5.647796 6.451961 6.355122 7.557378 8.015900 8.568102 8.794789 7.288604 8.672970 8.487502 9.520174 9.057630 1.192327 3.235823 4.733496 4.474373 5.261400 4.854850 4.973668 4.418321 5.368931 5.813143 5.308661 5.997254 2.240910 1.266807 0.000000 6.670310 6.369911 5.025235 4.567909 5.778725 4.654013 7.172351 7.897052 8.647050 8.386253 9.822612 10.355174 10.934035 11.100595 9.640760 10.875284 10.579052 11.713705 11.295106 3.389845 4.355447 5.278321 5.637930 5.767703 4.988673 6.373162 5.717309 6.390062 5.946920 7.004797 7.037931 2.370460 1.496799 2.382995 0.000000 6.890635 6.563398 5.298790 4.939222 6.078745 4.919414 7.307744 8.072056 8.950661 8.830990 10.065409 10.452063 11.009163 11.189986 9.654328 11.204725 11.007565 12.032378 11.594445 3.670201 5.127270 6.235204 6.442232 6.731059 5.992228 7.122806 6.431542 7.229253 6.955049 7.644930 7.836128 3.245236 2.141355 2.539535 1.089653 0.000000 7.158722 6.692525 5.303339 5.050228 6.363131 4.742878 7.411311 8.442757 9.180282 8.846807 10.410194 10.992010 11.638897 11.677156 10.298870 11.445122 11.100113 12.236949 11.939811 4.063990 4.609089 5.476962 6.055671 5.761529 5.170043 6.705763 6.299199 6.490300 5.742621 7.416751 7.048309 2.536316 2.133657 3.221606 1.090612 1.796531 0.000000 7.264995 7.124806 5.799723 5.131819 6.238518 5.546171 7.998701 8.440076 9.080661 8.762611 10.229070 10.816538 11.319809 11.626620 10.144883 11.203554 10.862308 12.098853 11.549751 3.915843 4.679027 5.168451 5.586822 5.868895 4.682850 6.532525 5.545284 6.635342 6.070478 7.222686 7.402060 2.831719 2.112531 2.912252 1.095106 1.774708 1.768749 0.000000 0.5034441 0.1604389 0.1336668 -14.53768 -10.50719 -10.49723 -10.48356 -10.42265 -10.41899 -10.41388 -10.40973 -10.40413 -10.39323 -10.37864 -10.36351 -10.36030 -10.35679 -10.34273 -3.45852 -2.23108 -2.19027 -2.18874 -1.31425 -1.26297 -1.26051 -1.18246 -1.16558 -1.09988 -1.09754 -0.97472 -0.92050 -0.91484 -0.91326 -0.89664 -0.86310 -0.85195 -0.77143 -0.76574 -0.73369 -0.73205 -0.72723 -0.71793 -0.70703 -0.68230 -0.67479 -0.65224 -0.62931 -0.62669 -0.62141 -0.61554 -0.60173 -0.58848 -0.58567 -0.58388 -0.57658 -0.57236 -0.56204 -0.55959 -0.55131 -0.54475 -0.53945 -0.53620 -0.53019 -0.52512 -0.52378 -0.52049 -0.50677 -0.50118 -0.48401 -0.47817 -0.47089 -0.45804 -0.43870 -0.43350 -0.42617 -0.42124 -0.41822 -0.39372 -0.37505 -0.35606 -0.11280 -0.07465 0.00522 0.01616 0.02372 0.03424 0.04253 0.04512 0.04777 0.05117 0.06604 0.08539 0.10376 0.12036 0.12850 0.13748 0.14958 0.15757 0.16235 0.16562 0.17308 0.18257 0.18880 0.19417 0.19758 0.20189 0.20619 0.21045 0.21346 0.21461 0.22088 0.22522 0.22781 0.23144 0.23338 0.24244 0.24734 0.25563 0.26285 0.26645 0.27380 0.28210 0.29104 0.30351 0.30788 0.32161 0.33549 0.34093 0.35153 0.36997 0.37584 0.40215 0.41548 0.42864 0.43899 0.44675 0.46036 0.48687 0.52076 0.52869 0.53449 0.54615 0.55559 0.55881 0.56913 0.57274 0.59106 0.59596 0.60269 0.60620 0.61069 0.61294 0.62072 0.62544 0.63608 0.63833 0.64745 0.66394 0.67496 0.68650 0.68908 0.69764 0.70069 0.70951 0.71981 0.72407 0.74125 0.75125 0.76310 0.76665 0.77263 0.78945 0.79403 0.80616 0.81733 0.82820 0.83560 0.83968 0.84397 0.85112 0.86356 0.86796 0.87544 0.87791 0.88629 0.88707 0.89836 0.90104 0.91080 0.91476 0.92434 0.93073 0.93447 0.94204 0.94687 0.96042 0.96317 0.97207 0.98705 0.99586 1.00492 1.00958 1.01635 1.02842 1.04472 1.05039 1.05523 1.07572 1.10482 1.11700 1.13278 1.14401 1.15830 1.16459 1.17583 1.18220 1.19623 1.20473 1.22706 1.23302 1.24403 1.26277 1.27855 1.28949 1.30960 1.31828 1.32384 1.32928 1.33405 1.35100 1.35220 1.36803 1.39719 1.40835 1.43104 1.43417 1.44163 1.45436 1.46588 1.47805 1.48355 1.50563 1.51410 1.52409 1.53644 1.55313 1.56267 1.59336 1.62590 1.63288 1.64181 1.66745 1.67467 1.69470 1.72211 1.76207 1.76667 1.77743 1.78409 1.78652 1.79375 1.81518 1.81923 1.83421 1.84235 1.85449 1.86065 1.86678 1.87782 1.88893 1.90143 1.91703 1.93598 1.94203 1.94431 1.95237 1.95773 1.97166 1.97283 1.98098 1.99298 2.00063 2.02142 2.02262 2.04222 2.05491 2.05983 2.07543 2.07841 2.08380 2.08762 2.09438 2.09510 2.10549 2.10718 2.12599 2.13003 2.13904 2.14045 2.14962 2.15178 2.16645 2.17392 2.19221 2.19858 2.23644 2.24774 2.25269 2.26919 2.29083 2.30263 2.30834 2.34200 2.36549 2.37414 2.37945 2.39815 2.41551 2.42257 2.43094 2.43854 2.44562 2.45555 2.46105 2.47235 2.47940 2.48479 2.48790 2.49098 2.49956 2.51059 2.52350 2.53107 2.54099 2.55025 2.56133 2.58157 2.59089 2.60024 2.61265 2.61924 2.65475 2.69979 2.71072 2.71307 2.72003 2.72375 2.72773 2.74050 2.74578 2.75628 2.77238 2.78292 2.78896 2.79239 2.79948 2.81870 2.86901 2.88070 2.90383 2.90868 2.92984 2.94347 2.94985 2.95348 2.96638 2.97743 3.02780 3.03410 3.04223 3.09069 3.11971 3.13730 3.15299 3.20724 3.23845 3.25579 3.27383 3.28292 3.30178 3.30805 3.32777 3.34196 3.35246 3.39950 3.45271 3.47900 3.47948 3.49838 3.50033 3.55743 3.67161 3.79508 3.80891 3.81305 37.36452 37.69586 38.06954 49.57642 0.5740 -2.7469 0.6087 2.8715 -59.0500 -110.6234 -118.7858 -8.0627 2.8114 3.9277 37.1031 -14.4703 -22.6327 -8.0627 2.8114 3.9277 -70.2076 -43.9817 23.7704 67.0761 24.8262 -57.5375 35.4469 -18.9970 22.3633 -7.8241 -4968.3312 -2080.4274 -560.6288 82.3406 53.0131 -31.7939 29.1804 -73.6606 53.4096 -1289.2765 -1191.3455 -394.4886 -16.7112 -12.8915 -36.1109 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 0 365.05899999999986 AuxInfo=1/0/N:12,16,3,2,4,1,9,11,10,5,8;22,23,24,26,28;35,33,34,32;21/E:(1,2);(1,2,3,4,5);;/CRV:3.3,4.3,5.2,6.3,7.3,9.1;1.3,2.3,3.3,4.3,5.3;2.3,4-1;/rA:38C3C3C3C3OHHOC3O1NCHHHCHHHHRhCCCHCHCHHHOC3OCHHH/rB:s1;s2;s3;s1s4;s3;s2;s1;s8;s9;s9;s11;s12;s12;s12;s11;s16;s16;s16;;s4;s21;s21s22;s21s22;s22;s21s23;s23;s21s24s26;s24;s26;s28;s21;s32;s20s33;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.364072 0.000000 2.203265 1.418663 0.000000 2.192770 2.269785 1.387274 0.000000 1.334607 2.239687 2.231626 1.381150 0.000000 3.254449 2.238126 1.081995 2.199719 3.276528 0.000000 2.185396 1.078750 2.256955 3.321188 3.274302 2.738173 0.000000 1.337164 2.447782 3.521969 3.447607 2.286010 4.548469 2.870587 0.000000 2.332622 3.531919 4.444353 4.101612 2.819478 5.490237 3.997272 1.399610 0.000000 2.653563 3.763329 4.405007 3.901543 2.769618 5.407694 4.359731 2.283374 1.211670 0.000000 3.478016 4.642031 5.664597 5.342096 4.008970 6.710595 4.953141 2.253882 1.342906 2.293738 0.000000 3.994906 5.001261 6.162639 6.017813 4.727750 7.168375 5.119856 2.664920 2.478467 3.621577 1.454903 0.000000 4.886248 5.967912 7.053875 6.780344 5.449062 8.079996 6.147085 3.591040 3.272644 4.326393 2.080149 1.093375 0.000000 4.505586 5.315887 6.601124 6.645932 5.429265 7.546165 5.222622 3.198901 3.063516 4.145005 2.109714 1.096040 1.777958 0.000000 3.486812 4.406751 5.548134 5.475232 4.264608 6.522942 4.526806 2.264181 2.645215 3.852800 2.105327 1.087388 1.770991 1.779623 0.000000 4.727275 5.898575 6.844788 6.409684 5.087378 7.886817 6.222978 3.615864 2.404268 2.797633 1.453307 2.469960 2.620873 2.860608 3.387032 0.000000 4.733133 5.902086 6.697731 6.160524 4.911360 7.719772 6.327789 3.846733 2.466050 2.345694 2.085420 3.388055 3.635304 3.799649 4.177320 1.087343 0.000000 5.345598 6.383060 7.447909 7.170341 5.889538 8.450749 6.543034 4.185588 3.087542 3.501193 2.101041 2.738697 2.917999 2.698712 3.771599 1.094841 1.778793 0.000000 5.396950 6.645795 7.534018 6.980334 5.618421 8.601525 7.029448 4.269638 3.159098 3.592921 2.093186 2.746683 2.445539 3.295264 3.646727 1.093988 1.780120 1.779043 0.000000 3.737387 3.580135 2.557136 2.132634 3.034888 2.756580 4.435503 4.860213 5.761547 5.799724 6.823549 7.197384 7.833121 7.900343 6.424525 8.009558 7.904765 8.825514 8.412569 0.000000 4.018413 4.149686 3.029553 1.964775 2.911230 3.339641 5.157769 5.159211 5.466550 4.922899 6.711888 7.595040 8.254740 8.300580 7.164693 7.532281 7.058689 8.377008 8.025314 2.764527 0.000000 5.980929 6.327436 5.257212 4.091240 4.716022 5.517097 7.362411 6.938484 6.977900 6.298035 8.096861 9.086765 9.569694 9.909688 8.750018 8.674117 8.071927 9.617344 8.985745 4.360690 2.239411 0.000000 5.034626 5.629395 4.779795 3.440969 3.708422 5.297637 6.703596 5.836821 5.831032 5.257629 6.860106 7.811171 8.225027 8.691071 7.486713 7.451192 6.925537 8.439753 7.686682 3.875624 2.115033 1.448535 0.000000 5.896603 6.148569 5.114051 4.101024 4.761203 5.323971 7.121523 6.881536 6.814278 5.968390 8.010544 9.118416 9.696883 9.839078 8.876610 8.504202 7.797164 9.359676 8.948992 4.894217 2.245639 1.396594 2.303276 0.000000 6.806160 7.066263 5.901530 4.810167 5.545298 6.034025 8.086555 7.803608 7.936122 7.318258 9.039511 9.960742 10.419332 10.806352 9.558004 9.661577 9.094405 10.622550 9.932705 4.637697 2.978249 1.081534 2.254099 2.216272 0.000000 4.304120 5.008678 4.377901 3.078856 3.072193 5.037044 6.051985 5.016164 4.795237 4.041132 5.877790 6.984996 7.468820 7.791023 6.803611 6.362439 5.736073 7.298300 6.712855 4.282644 2.131548 2.336667 1.435208 2.333433 3.377792 0.000000 5.225412 5.911537 5.143237 3.794049 3.902416 5.713417 6.985858 5.917797 5.982385 5.590324 6.882882 7.700217 8.008148 8.651619 7.312730 7.520928 7.110936 8.556297 7.627425 3.816618 2.846861 2.257435 1.081879 3.344205 2.705914 2.248413 0.000000 4.878799 5.307883 4.533689 3.473974 3.811119 4.980354 6.276039 5.732174 5.507191 4.584291 6.692899 7.874412 8.467200 8.562171 7.732338 7.120177 6.383982 7.948486 7.612165 4.822551 2.139760 2.301331 2.291896 1.449649 3.350516 1.420536 3.339057 0.000000 6.665897 6.760209 5.659776 4.830032 5.621089 5.697274 7.665311 7.707707 7.658395 6.766560 8.890244 10.016376 10.642462 10.682217 9.780548 9.365522 8.619782 10.169624 9.866838 5.571894 2.991540 2.217809 3.352200 1.081079 2.682285 3.372386 4.360037 2.255525 0.000000 3.763318 4.702607 4.377498 3.116201 2.627653 5.211138 5.715333 4.239045 3.853520 3.125048 4.860354 6.003509 6.451346 6.826823 5.902509 5.302375 4.701430 6.260610 5.632208 4.539077 2.845535 3.385285 2.256923 3.378878 4.393513 1.081049 2.721134 2.235803 4.382612 0.000000 4.910880 5.284375 4.666165 3.821040 4.063232 5.105844 6.152421 5.700009 5.355232 4.310544 6.553897 7.809705 8.465702 8.390280 7.767661 6.883163 6.074128 7.607290 7.485597 5.469964 2.857812 3.342247 3.338989 2.257667 4.357748 2.231984 4.353899 1.082173 2.705783 2.689416 0.000000 5.115579 4.759235 3.363264 2.974437 4.278269 3.051050 5.584978 6.393595 7.052452 6.717052 8.285072 8.931301 9.635211 9.582878 8.302136 9.295737 8.949220 10.098037 9.799525 2.316638 2.141592 3.344384 3.694434 3.609479 3.423451 4.207810 4.096250 4.098776 3.913557 4.919338 4.744172 0.000000 5.321187 4.899489 3.588536 3.374616 4.594500 3.229768 5.648970 6.556319 7.394610 7.251678 8.546139 9.006880 9.677372 9.668185 8.258377 9.672152 9.453071 10.477926 10.121675 1.878674 3.076930 4.231234 4.373021 4.731774 4.166509 5.025699 4.494758 5.161502 5.103270 5.614122 5.845115 1.241260 0.000000 4.658261 4.352306 3.268604 3.041339 4.015984 3.179942 5.101696 5.780969 6.729851 6.779314 7.773834 8.082558 8.703530 8.771032 7.261202 8.978827 8.887015 9.790097 9.365193 0.983677 3.366416 4.711640 4.441501 5.332059 4.775323 5.039866 4.332890 5.487178 5.902255 5.406388 6.177783 2.241942 1.308157 0.000000 6.707203 6.155539 4.868778 4.834369 6.058974 4.305296 6.778959 7.938033 8.841275 8.726692 9.975898 10.361522 11.026779 10.999047 9.558682 11.133764 10.935540 11.927683 11.575022 3.208554 4.452636 5.269889 5.624918 5.805625 4.948173 6.405661 5.690612 6.447428 5.997066 7.057246 7.131928 2.389286 1.488774 2.360992 0.000000 6.809147 6.099131 4.920983 5.160734 6.357927 4.247484 6.571588 8.019131 9.046994 9.039838 10.150276 10.413600 11.114835 10.979138 9.553740 11.386061 11.266706 12.121303 11.860646 3.503826 5.142425 6.229059 6.473617 6.687403 5.987689 7.141439 6.517009 7.201015 6.879133 7.697126 7.804102 3.120923 2.122824 2.622977 1.092901 0.000000 7.302748 6.706929 5.347606 5.317243 6.621071 4.684918 7.323796 8.583043 9.407187 9.172341 10.602888 11.089609 11.788813 11.707041 10.339775 11.701563 11.419347 12.485322 12.186679 3.996500 4.638608 5.254469 5.871479 5.644346 4.855073 6.630401 6.086455 6.452754 5.640771 7.391667 7.091146 2.523398 2.127581 3.273995 1.088188 1.791806 0.000000 7.262314 6.853116 5.618630 5.413031 6.524402 5.189003 7.525678 8.422885 9.308583 9.234500 10.378460 10.721803 11.301175 11.428018 9.894995 11.526467 11.354597 12.373312 11.875880 3.569492 4.951182 5.437276 5.747685 6.196723 4.964336 6.716298 5.636139 6.907790 6.457141 7.369163 7.700456 3.070006 2.114218 2.658978 1.094372 1.763222 1.787342 0.000000 0.4802929 0.1514315 0.1245888 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= 421 420 421 421 421 MxSgAt= 38 MxSgA2= 38. Grimme-D2 -0.0283475778 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283600246 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283751321 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283826261 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283917015 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283907953 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283920825 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283846984 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283790660 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283677914 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283564823 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283409518 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283251777 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283060984 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0282872019 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0282652909 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0282442540 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0282204681 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0281993189 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0281760982 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0281539915 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0281323456 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0281111339 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0280903772 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0280701053 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0280503451 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0280311092 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0280123909 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0279941556 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0279763532 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0279589534 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0279419410 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0279252703 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0279088828 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0278927135 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0278767338 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0278609375 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0278453457 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0278298916 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0278146563 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0277993325 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0277841447 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0277691151 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0277543453 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0277399345 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0277259649 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0277124975 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0276995532 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0276871095 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0276751486 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0276636215 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0276525125 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0276417477 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0276313766 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0276213166 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0276117225 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0276021297 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0275936295 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0275833536 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0275757995 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0275671593 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0275584402 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0275494325 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0275404162 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0275315042 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0275229677 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0275147175 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0275071495 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274996628 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274938397 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274864921 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274843289 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274759063 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274733018 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274659908 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274622856 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274562399 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274519406 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274460801 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274415302 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274371643 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274332656 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274296581 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274264220 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274235533 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274207634 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274177303 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274141913 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274101416 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274057675 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0274009579 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0273953791 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0273893907 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0273833790 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0273773450 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0273714694 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0273652634 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0273588315 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0273526647 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0273466043 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0273406487 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0273346922 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0273289680 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0273235103 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0273181965 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0273128370 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0273075423 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0273025386 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0272975018 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0272928981 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0272886656 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0272847952 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0272810575 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0272778742 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0272742458 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0272732972 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0272680168 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0272698892 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0272642554 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= 420 420 420 420 420 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1084.70539012577 -1084.70729300605 -0.001902880280 -1084.70743877853 -0.000145772483 -1084.70762125394 -0.000182475407 -1084.70763847696 -0.000017223020 -1084.70764956412 -0.000011087160 -1084.70765226356 -0.000002699442 -1084.70765347806 -0.000001214499 -1084.70765387785 -0.000000399793 -1084.70765404523 -0.000000167378 -1084.70765409034 -0.000000045114 -1084.70765409973 -0.000000009386 -1084.70765410082 -0.000000001094 -1084.70765410098 -0.000000000154 -1084.70765410103 -0.000000000050 -1084.70765410103 0.000000000003 -1084.70765410 16 1.008548461062e+03 -6.374199403609e+03 2.337175164263e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy 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 0.000 251.039 -12.023 244.393 0.434 2.721 194.047 2.25814213e-01 -1.08070318e+00 2.39481051e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 6 6 6 8 1 1 8 6 8 7 6 1 1 1 6 1 1 1 1 45 6 6 6 1 6 1 6 1 1 1 8 6 8 6 1 1 1 -0.000352995 0.000635946 0.001245593 -0.001108062 0.000275337 -0.000665218 0.001056670 -0.000783132 -0.000588367 -0.001525154 -0.004028892 0.001737959 0.001508251 -0.001207190 0.000430698 0.000346807 -0.000129464 0.000076028 0.000066234 0.000182572 -0.000111949 -0.000927972 -0.000146081 -0.000514022 0.000399864 0.000573010 0.000266028 -0.000085437 -0.000090511 0.000062420 -0.000123549 -0.000109550 -0.000076291 0.000005361 0.000002225 -0.000213490 -0.000018260 -0.000056061 0.000039881 0.000047995 0.000009260 0.000025666 0.000040059 -0.000043130 -0.000003239 -0.000045418 0.000277654 0.000006317 -0.000009435 -0.000044308 0.000051922 0.000004443 -0.000047965 -0.000020113 0.000017147 -0.000065405 0.000030005 0.005423324 0.003065074 -0.003067612 -0.003666723 0.000978741 0.000498900 0.000011534 0.000195886 -0.000204422 -0.000214298 0.000294672 0.000097913 0.000315613 0.000494813 -0.000574497 -0.000102655 -0.000136515 0.000083860 0.000020429 0.000586605 -0.000407278 -0.000003813 -0.000059384 -0.000085522 0.000695350 -0.000064901 -0.000244639 -0.000036663 -0.000100569 0.000070641 -0.000019269 0.000033206 0.000020636 0.000023007 0.000105925 -0.000071368 0.000659246 0.002280176 -0.000318205 0.002827506 -0.002987879 0.002708896 -0.004163099 -0.000409863 0.000436750 -0.000897045 0.000422716 -0.000724687 -0.000016362 0.000010609 0.000024015 -0.000155582 0.000001829 -0.000023665 0.000002950 0.000084541 0.000000456 0.005423324 0.001137992 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) Closed 1 1 1 -1084.70664083269 -1084.70855600445 -0.001915171760 -1084.70868777453 -0.000131770085 -1084.70887866493 -0.000190890397 -1084.70889875643 -0.000020091504 -1084.70890937450 -0.000010618063 -1084.70891183355 -0.000002459049 -1084.70891298676 -0.000001153213 -1084.70891338412 -0.000000397366 -1084.70891352936 -0.000000145237 -1084.70891357332 -0.000000043958 -1084.70891358140 -0.000000008080 -1084.70891358243 -0.000000001026 -1084.70891358258 -0.000000000154 -1084.70891358261 -0.000000000030 -1084.70891358261 -0.000000000001 -1084.70891358 16 1.008561596933e+03 -6.374408876524e+03 2.337288414138e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.70809504459 -1084.70994377820 -0.001848733614 -1084.71005938570 -0.000115607500 -1084.71023329545 -0.000173909747 -1084.71024970447 -0.000016409024 -1084.71025924393 -0.000009539460 -1084.71026137047 -0.000002126538 -1084.71026237414 -0.000001003668 -1084.71026273475 -0.000000360608 -1084.71026286004 -0.000000125297 -1084.71026290164 -0.000000041598 -1084.71026290886 -0.000000007213 -1084.71026290981 -0.000000000952 -1084.71026290995 -0.000000000139 -1084.71026290996 -0.000000000013 -1084.71026290997 -0.000000000008 -1084.71026291 16 1.008592726102e+03 -6.374572360058e+03 2.337359900873e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71010697762 -1084.71104723773 -0.000940260109 -1084.71110039987 -0.000053162140 -1084.71117371821 -0.000073318346 -1084.71118174256 -0.000008024345 -1084.71118722834 -0.000005485784 -1084.71118831702 -0.000001088678 -1084.71118878596 -0.000000468937 -1084.71118897287 -0.000000186912 -1084.71118903664 -0.000000063773 -1084.71118905989 -0.000000023248 -1084.71118906315 -0.000000003258 -1084.71118906362 -0.000000000467 -1084.71118906370 -0.000000000084 -1084.71118906370 0.000000000002 -1084.71118906 15 1.008620677007e+03 -6.374643725225e+03 2.337377066426e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71176961098 -1084.71194524910 -0.000175638124 -1084.71195804212 -0.000012793018 -1084.71196242772 -0.000004385599 -1084.71196394383 -0.000001516107 -1084.71196442526 -0.000000481432 -1084.71196459757 -0.000000172310 -1084.71196466493 -0.000000067361 -1084.71196469126 -0.000000026333 -1084.71196470107 -0.000000009810 -1084.71196470424 -0.000000003165 -1084.71196470458 -0.000000000344 -1084.71196470467 -0.000000000086 -1084.71196470467 0.000000000001 -1084.71196470 14 1.008617754085e+03 -6.374412884525e+03 2.337258786435e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71219162239 -1084.71250764747 -0.000316025076 -1084.71252407272 -0.000016425251 -1084.71254892984 -0.000024857118 -1084.71255153216 -0.000002602319 -1084.71255359235 -0.000002060189 -1084.71255390703 -0.000000314689 -1084.71255407367 -0.000000166631 -1084.71255412714 -0.000000053470 -1084.71255414622 -0.000000019083 -1084.71255415434 -0.000000008122 -1084.71255415532 -0.000000000979 -1084.71255415550 -0.000000000184 -1084.71255415553 -0.000000000022 -1084.71255416 14 1.008629386096e+03 -6.374221161453e+03 2.337155573761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71298499559 -1084.71308894585 -0.000103950262 -1084.71309497424 -0.000006028393 -1084.71309829305 -0.000003318803 -1084.71309886452 -0.000000571471 -1084.71309903347 -0.000000168955 -1084.71309909043 -0.000000056956 -1084.71309911906 -0.000000028632 -1084.71309912940 -0.000000010338 -1084.71309913211 -0.000000002709 -1084.71309913291 -0.000000000806 -1084.71309913310 -0.000000000188 -1084.71309913313 -0.000000000028 -1084.71309913316 -0.000000000026 -1084.71309913 14 1.008618657645e+03 -6.373734777554e+03 2.336916628231e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71327723869 -1084.71352640979 -0.000249171101 -1084.71353956672 -0.000013156930 -1084.71355936049 -0.000019793769 -1084.71356099514 -0.000001634655 -1084.71356249258 -0.000001497436 -1084.71356271716 -0.000000224577 -1084.71356283476 -0.000000117602 -1084.71356287263 -0.000000037872 -1084.71356288572 -0.000000013084 -1084.71356289164 -0.000000005924 -1084.71356289244 -0.000000000799 -1084.71356289257 -0.000000000132 -1084.71356289259 -0.000000000017 -1084.71356289 14 1.008632271012e+03 -6.373401515964e+03 2.336742027741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71390913810 -1084.71399381819 -0.000084680092 -1084.71399853585 -0.000004717657 -1084.71400129542 -0.000002759569 -1084.71400163644 -0.000000341021 -1084.71400185997 -0.000000223530 -1084.71400190160 -0.000000041626 -1084.71400192117 -0.000000019576 -1084.71400192737 -0.000000006194 -1084.71400192862 -0.000000001256 -1084.71400192897 -0.000000000348 -1084.71400192907 -0.000000000098 -1084.71400192908 -0.000000000010 -1084.71400192911 -0.000000000032 -1084.71400193 14 1.008619454476e+03 -6.372698771058e+03 2.336399213966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71420927243 -1084.71436547499 -0.000156202552 -1084.71437460988 -0.000009134891 -1084.71438471692 -0.000010107045 -1084.71438559340 -0.000000876477 -1084.71438638078 -0.000000787385 -1084.71438650041 -0.000000119630 -1084.71438656291 -0.000000062496 -1084.71438658239 -0.000000019482 -1084.71438658909 -0.000000006695 -1084.71438659221 -0.000000003123 -1084.71438659265 -0.000000000438 -1084.71438659274 -0.000000000097 -1084.71438659272 0.000000000021 -1084.71438659 14 1.008628942821e+03 -6.372177253888e+03 2.336133665112e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71465732224 -1084.71472873271 -0.000071410472 -1084.71473404478 -0.000005312064 -1084.71473497972 -0.000000934944 -1084.71473537359 -0.000000393870 -1084.71473549084 -0.000000117250 -1084.71473552927 -0.000000038426 -1084.71473554051 -0.000000011238 -1084.71473554395 -0.000000003447 -1084.71473554512 -0.000000001164 -1084.71473554547 -0.000000000349 -1084.71473554553 -0.000000000068 -1084.71473554555 -0.000000000019 -1084.71473554556 -0.000000000011 -1084.71473555 14 1.008620491004e+03 -6.371351658844e+03 2.335728637448e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71492240191 -1084.71503217850 -0.000109776598 -1084.71503924932 -0.000007070811 -1084.71504470043 -0.000005451118 -1084.71504532293 -0.000000622492 -1084.71504567969 -0.000000356769 -1084.71504574618 -0.000000066483 -1084.71504578096 -0.000000034787 -1084.71504579085 -0.000000009885 -1084.71504579428 -0.000000003427 -1084.71504579584 -0.000000001569 -1084.71504579610 -0.000000000251 -1084.71504579614 -0.000000000040 -1084.71504579614 -0.000000000000 -1084.71504580 14 1.008625534580e+03 -6.370602012640e+03 2.335352915876e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71525029195 -1084.71531915013 -0.000068858179 -1084.71532446152 -0.000005311389 -1084.71532532091 -0.000000859384 -1084.71532573737 -0.000000416468 -1084.71532583333 -0.000000095957 -1084.71532586746 -0.000000034130 -1084.71532587713 -0.000000009670 -1084.71532587998 -0.000000002846 -1084.71532588099 -0.000000001013 -1084.71532588126 -0.000000000269 -1084.71532588132 -0.000000000059 -1084.71532588134 -0.000000000025 -1084.71532588133 0.000000000011 -1084.71532588 14 1.008618475918e+03 -6.369607230983e+03 2.334863696281e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71547296081 -1084.71556671578 -0.000093754968 -1084.71557297629 -0.000006260509 -1084.71557700808 -0.000004031798 -1084.71557755477 -0.000000546684 -1084.71557773237 -0.000000177597 -1084.71557777807 -0.000000045701 -1084.71557780191 -0.000000023849 -1084.71557780829 -0.000000006378 -1084.71557781046 -0.000000002166 -1084.71557781144 -0.000000000979 -1084.71557781161 -0.000000000174 -1084.71557781166 -0.000000000048 -1084.71557781168 -0.000000000019 -1084.71557781 14 1.008621520760e+03 -6.368644949224e+03 2.334383865287e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71573312437 -1084.71580047647 -0.000067352097 -1084.71580562123 -0.000005144761 -1084.71580658315 -0.000000961928 -1084.71580695250 -0.000000369343 -1084.71580703800 -0.000000085499 -1084.71580706678 -0.000000028785 -1084.71580707526 -0.000000008483 -1084.71580707771 -0.000000002444 -1084.71580707850 -0.000000000793 -1084.71580707870 -0.000000000196 -1084.71580707877 -0.000000000074 -1084.71580707877 0.000000000006 -1084.71580708 13 1.008614282298e+03 -6.367465502827e+03 2.333803423932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71591783146 -1084.71600578485 -0.000087953390 -1084.71601167557 -0.000005890713 -1084.71601526913 -0.000003593562 -1084.71601574348 -0.000000474352 -1084.71601586959 -0.000000126112 -1084.71601590496 -0.000000035369 -1084.71601592333 -0.000000018366 -1084.71601592803 -0.000000004699 -1084.71601592960 -0.000000001575 -1084.71601593031 -0.000000000706 -1084.71601593042 -0.000000000117 -1084.71601593046 -0.000000000032 -1084.71601593046 -0.000000000002 -1084.71601593 14 1.008616325349e+03 -6.366330568101e+03 2.333238542591e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71613514604 -1084.71620134749 -0.000066201447 -1084.71620631706 -0.000004969568 -1084.71620723598 -0.000000918924 -1084.71620752521 -0.000000289223 -1084.71620761910 -0.000000093897 -1084.71620764293 -0.000000023830 -1084.71620765017 -0.000000007233 -1084.71620765227 -0.000000002101 -1084.71620765288 -0.000000000618 -1084.71620765304 -0.000000000153 -1084.71620765307 -0.000000000035 -1084.71620765307 0.000000000004 -1084.71620765 13 1.008607479197e+03 -6.364993971204e+03 2.332581346042e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71628727559 -1084.71637344818 -0.000086172590 -1084.71637917237 -0.000005724191 -1084.71638254977 -0.000003377403 -1084.71638296422 -0.000000414448 -1084.71638306215 -0.000000097933 -1084.71638309038 -0.000000028223 -1084.71638310539 -0.000000015013 -1084.71638310927 -0.000000003882 -1084.71638311050 -0.000000001226 -1084.71638311103 -0.000000000534 -1084.71638311112 -0.000000000088 -1084.71638311115 -0.000000000031 -1084.71638311115 0.000000000001 -1084.71638311 14 1.008609260232e+03 -6.363759138094e+03 2.331966892318e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71647165870 -1084.71653946015 -0.000067801449 -1084.71654435530 -0.000004895152 -1084.71654524404 -0.000000888745 -1084.71654545595 -0.000000211902 -1084.71654557511 -0.000000119160 -1084.71654559541 -0.000000020301 -1084.71654560221 -0.000000006802 -1084.71654560450 -0.000000002287 -1084.71654560507 -0.000000000569 -1084.71654560520 -0.000000000138 -1084.71654560524 -0.000000000031 -1084.71654560524 -0.000000000002 -1084.71654561 13 1.008598014563e+03 -6.362332044077e+03 2.331266491089e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71659359126 -1084.71668630332 -0.000092712065 -1084.71669226689 -0.000005963572 -1084.71669591190 -0.000003645007 -1084.71669628792 -0.000000376021 -1084.71669639740 -0.000000109480 -1084.71669642714 -0.000000029734 -1084.71669644151 -0.000000014374 -1084.71669644540 -0.000000003894 -1084.71669644656 -0.000000001156 -1084.71669644706 -0.000000000500 -1084.71669644716 -0.000000000100 -1084.71669644719 -0.000000000029 -1084.71669644720 -0.000000000014 -1084.71669645 14 1.008601313525e+03 -6.361113145203e+03 2.330658609833e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11941 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6535002795. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 1.08D-01 8.57D-02. AX will form 111 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 2.66D-02 3.12D-02. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 7.33D-04 3.18D-03. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 1.08D-05 4.39D-04. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 9.93D-08 4.03D-05. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 6.97D-10 2.05D-06. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 108 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 4.00D-12 1.58D-07. CoulSu: requested number of processors reduced to: 13 ShMem 1 Linda. 51 vectors produced by pass 7 Test12= 2.62D-14 1.00D-09 XBig12= 2.25D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 825 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1084.71676874968 -1084.71683723254 -0.000068482864 -1084.71684239632 -0.000005163774 -1084.71684315431 -0.000000757992 -1084.71684337563 -0.000000221323 -1084.71684346061 -0.000000084975 -1084.71684347911 -0.000000018510 -1084.71684348519 -0.000000006080 -1084.71684348703 -0.000000001840 -1084.71684348758 -0.000000000545 -1084.71684348768 -0.000000000097 -1084.71684348772 -0.000000000042 -1084.71684348771 0.000000000013 -1084.71684349 13 1.008593396582e+03 -6.359761145283e+03 2.329992934129e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71689742219 -1084.71697125908 -0.000073836893 -1084.71697683817 -0.000005579090 -1084.71697790181 -0.000001063639 -1084.71697816724 -0.000000265430 -1084.71697820040 -0.000000033158 -1084.71697821668 -0.000000016281 -1084.71697822282 -0.000000006137 -1084.71697822450 -0.000000001682 -1084.71697822505 -0.000000000548 -1084.71697822518 -0.000000000139 -1084.71697822520 -0.000000000018 -1084.71697822522 -0.000000000021 -1084.71697823 13 1.008588743546e+03 -6.358479476421e+03 2.329359595269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71702487004 -1084.71709871141 -0.000073841364 -1084.71710436123 -0.000005649823 -1084.71710533850 -0.000000977271 -1084.71710560073 -0.000000262227 -1084.71710562873 -0.000000028002 -1084.71710564263 -0.000000013895 -1084.71710564823 -0.000000005608 -1084.71710564986 -0.000000001627 -1084.71710565039 -0.000000000524 -1084.71710565050 -0.000000000115 -1084.71710565052 -0.000000000019 -1084.71710565053 -0.000000000013 -1084.71710565 13 1.008584760914e+03 -6.357239922861e+03 2.328746657089e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71714641333 -1084.71721957415 -0.000073160823 -1084.71722527029 -0.000005696142 -1084.71722614026 -0.000000869966 -1084.71722639835 -0.000000258092 -1084.71722642416 -0.000000025811 -1084.71722643702 -0.000000012857 -1084.71722644222 -0.000000005198 -1084.71722644377 -0.000000001549 -1084.71722644430 -0.000000000534 -1084.71722644442 -0.000000000122 -1084.71722644443 -0.000000000009 -1084.71722644444 -0.000000000012 -1084.71722644 13 1.008581058311e+03 -6.356041951111e+03 2.328154101481e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71726243087 -1084.71733455862 -0.000072127746 -1084.71734027329 -0.000005714678 -1084.71734105239 -0.000000779091 -1084.71734130694 -0.000000254553 -1084.71734133122 -0.000000024278 -1084.71734134320 -0.000000011985 -1084.71734134808 -0.000000004881 -1084.71734134960 -0.000000001518 -1084.71734135016 -0.000000000561 -1084.71734135024 -0.000000000077 -1084.71734135027 -0.000000000028 -1084.71734135026 0.000000000001 -1084.71734135 13 1.008577654947e+03 -6.354887938532e+03 2.327583108856e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71737322912 -1084.71744445404 -0.000071224925 -1084.71745019358 -0.000005739539 -1084.71745089028 -0.000000696696 -1084.71745114206 -0.000000251788 -1084.71745116518 -0.000000023117 -1084.71745117659 -0.000000011413 -1084.71745118120 -0.000000004605 -1084.71745118269 -0.000000001492 -1084.71745118323 -0.000000000543 -1084.71745118331 -0.000000000075 -1084.71745118335 -0.000000000043 -1084.71745118 12 1.008574527958e+03 -6.353780582775e+03 2.327035041790e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71747945028 -1084.71755011696 -0.000070666685 -1084.71755589223 -0.000005775270 -1084.71755651835 -0.000000626123 -1084.71755676760 -0.000000249248 -1084.71755678986 -0.000000022261 -1084.71755680055 -0.000000010686 -1084.71755680485 -0.000000004303 -1084.71755680635 -0.000000001496 -1084.71755680689 -0.000000000541 -1084.71755680697 -0.000000000078 -1084.71755680698 -0.000000000007 -1084.71755681 12 1.008571655130e+03 -6.352721894275e+03 2.326510919390e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71758180016 -1084.71765230185 -0.000070501690 -1084.71765812722 -0.000005825371 -1084.71765869533 -0.000000568105 -1084.71765894236 -0.000000247035 -1084.71765896431 -0.000000021943 -1084.71765897418 -0.000000009876 -1084.71765897777 -0.000000003586 -1084.71765897923 -0.000000001460 -1084.71765897981 -0.000000000583 -1084.71765897991 -0.000000000095 -1084.71765897991 -0.000000000008 -1084.71765898 12 1.008569037010e+03 -6.351712974338e+03 2.326011285304e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71768096061 -1084.71775157000 -0.000070609382 -1084.71775745136 -0.000005881365 -1084.71775797253 -0.000000521170 -1084.71775821727 -0.000000244741 -1084.71775823944 -0.000000022170 -1084.71775824939 -0.000000009942 -1084.71775825179 -0.000000002400 -1084.71775825283 -0.000000001041 -1084.71775825335 -0.000000000527 -1084.71775825345 -0.000000000095 -1084.71775825346 -0.000000000012 -1084.71775825 12 1.008566662164e+03 -6.350751575824e+03 2.325535025069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71777734486 -1084.71784823116 -0.000070886294 -1084.71785416452 -0.000005933366 -1084.71785465025 -0.000000485725 -1084.71785489229 -0.000000242041 -1084.71785491398 -0.000000021692 -1084.71785492336 -0.000000009379 -1084.71785492649 -0.000000003130 -1084.71785492791 -0.000000001421 -1084.71785492851 -0.000000000605 -1084.71785492860 -0.000000000081 -1084.71785492862 -0.000000000024 -1084.71785493 12 1.008564498651e+03 -6.349833245892e+03 2.325079948279e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71787126698 -1084.71794244712 -0.000071180139 -1084.71794841789 -0.000005970770 -1084.71794887731 -0.000000459425 -1084.71794911623 -0.000000238922 -1084.71794913691 -0.000000020677 -1084.71794914796 -0.000000011044 -1084.71794915269 -0.000000004734 -1084.71794915426 -0.000000001571 -1084.71794915488 -0.000000000624 -1084.71794915499 -0.000000000108 -1084.71794915500 -0.000000000010 -1084.71794916 12 1.008562519993e+03 -6.348952436184e+03 2.324643313927e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71796285813 -1084.71803441294 -0.000071554810 -1084.71804041822 -0.000006005281 -1084.71804085798 -0.000000439758 -1084.71804109472 -0.000000236747 -1084.71804111730 -0.000000022576 -1084.71804113118 -0.000000013884 -1084.71804113619 -0.000000005010 -1084.71804113787 -0.000000001675 -1084.71804113851 -0.000000000643 -1084.71804113861 -0.000000000096 -1084.71804113863 -0.000000000026 -1084.71804114 12 1.008560720294e+03 -6.348105195939e+03 2.324223156102e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71805229181 -1084.71812433976 -0.000072047950 -1084.71813038616 -0.000006046392 -1084.71813081059 -0.000000424434 -1084.71813104771 -0.000000237119 -1084.71813107600 -0.000000028289 -1084.71813109139 -0.000000015395 -1084.71813109655 -0.000000005153 -1084.71813109827 -0.000000001726 -1084.71813109894 -0.000000000666 -1084.71813109901 -0.000000000077 -1084.71813109904 -0.000000000024 -1084.71813110 12 1.008559121958e+03 -6.347288369380e+03 2.323817888386e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71813980584 -1084.71821235169 -0.000072545851 -1084.71821843697 -0.000006085277 -1084.71821884758 -0.000000410615 -1084.71821908754 -0.000000239960 -1084.71821912321 -0.000000035661 -1084.71821913929 -0.000000016081 -1084.71821914457 -0.000000005285 -1084.71821914638 -0.000000001804 -1084.71821914706 -0.000000000687 -1084.71821914715 -0.000000000084 -1084.71821914716 -0.000000000011 -1084.71821915 12 1.008557714372e+03 -6.346497229804e+03 2.323425174952e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71822543329 -1084.71829841009 -0.000072976802 -1084.71830452782 -0.000006117732 -1084.71830492731 -0.000000399485 -1084.71830517256 -0.000000245258 -1084.71830521502 -0.000000042459 -1084.71830523146 -0.000000016438 -1084.71830523688 -0.000000005421 -1084.71830523879 -0.000000001905 -1084.71830523950 -0.000000000710 -1084.71830523958 -0.000000000080 -1084.71830523960 -0.000000000025 -1084.71830524 12 1.008556456385e+03 -6.345725026073e+03 2.323041696700e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71830911379 -1084.71838244526 -0.000073331474 -1084.71838858853 -0.000006143274 -1084.71838897903 -0.000000390496 -1084.71838923078 -0.000000251752 -1084.71838927846 -0.000000047678 -1084.71838929524 -0.000000016778 -1084.71838930083 -0.000000005587 -1084.71838930278 -0.000000001960 -1084.71838930349 -0.000000000710 -1084.71838930360 -0.000000000104 -1084.71838930364 -0.000000000038 -1084.71838930 12 1.008555291747e+03 -6.344965280717e+03 2.322664290362e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71839071912 -1084.71846447105 -0.000073751929 -1084.71847064546 -0.000006174415 -1084.71847103111 -0.000000385650 -1084.71847128901 -0.000000257897 -1084.71847134034 -0.000000051327 -1084.71847135737 -0.000000017029 -1084.71847136311 -0.000000005746 -1084.71847136513 -0.000000002020 -1084.71847136586 -0.000000000729 -1084.71847136595 -0.000000000085 -1084.71847136599 -0.000000000044 -1084.71847137 12 1.008554166226e+03 -6.344214704659e+03 2.322291373376e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71847030408 -1084.71854452892 -0.000074224836 -1084.71855073960 -0.000006210677 -1084.71855112128 -0.000000381682 -1084.71855138456 -0.000000263279 -1084.71855143825 -0.000000053696 -1084.71855145549 -0.000000017234 -1084.71855146135 -0.000000005858 -1084.71855146340 -0.000000002058 -1084.71855146416 -0.000000000758 -1084.71855146427 -0.000000000108 -1084.71855146429 -0.000000000020 -1084.71855146 12 1.008553074493e+03 -6.343472394683e+03 2.321922515309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71854781538 -1084.71862257637 -0.000074760990 -1084.71862883297 -0.000006256598 -1084.71862921155 -0.000000378588 -1084.71862947833 -0.000000266779 -1084.71862953289 -0.000000054555 -1084.71862955027 -0.000000017385 -1084.71862955619 -0.000000005922 -1084.71862955828 -0.000000002081 -1084.71862955906 -0.000000000781 -1084.71862955915 -0.000000000089 -1084.71862955917 -0.000000000023 -1084.71862956 12 1.008551990809e+03 -6.342738102032e+03 2.321557618562e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71862330722 -1084.71869844453 -0.000075137302 -1084.71870473383 -0.000006289306 -1084.71870511061 -0.000000376781 -1084.71870537980 -0.000000269183 -1084.71870543501 -0.000000055211 -1084.71870545250 -0.000000017492 -1084.71870545846 -0.000000005958 -1084.71870546057 -0.000000002115 -1084.71870546134 -0.000000000773 -1084.71870546144 -0.000000000098 -1084.71870546148 -0.000000000039 -1084.71870546 12 1.008550935323e+03 -6.342007895294e+03 2.321194740842e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11941 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6535002795. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 1.07D-01 8.71D-02. AX will form 111 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 2.69D-02 2.93D-02. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 7.46D-04 3.51D-03. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 1.11D-05 4.78D-04. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 1.04D-07 4.01D-05. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 7.60D-10 2.32D-06. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 109 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 4.48D-12 2.00D-07. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 52 vectors produced by pass 7 Test12= 2.62D-14 1.00D-09 XBig12= 2.54D-14 1.63D-08. 1 vectors produced by pass 8 Test12= 2.62D-14 1.00D-09 XBig12= 1.33D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.67D-16 Solved reduced A of dimension 828 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1084.71869634391 -1084.71877187079 -0.000075526883 -1084.71877819339 -0.000006322603 -1084.71877856694 -0.000000373546 -1084.71877884208 -0.000000275146 -1084.71877889902 -0.000000056937 -1084.71877891673 -0.000000017714 -1084.71877892275 -0.000000006017 -1084.71877892492 -0.000000002166 -1084.71877892569 -0.000000000777 -1084.71877892580 -0.000000000105 -1084.71877892583 -0.000000000029 -1084.71877893 12 1.008550268210e+03 -6.341290481866e+03 2.320837998079e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71876751934 -1084.71884271242 -0.000075193076 -1084.71884898980 -0.000006277375 -1084.71884936779 -0.000000377992 -1084.71884963152 -0.000000263731 -1084.71884968512 -0.000000053604 -1084.71884970253 -0.000000017405 -1084.71884970851 -0.000000005984 -1084.71884971062 -0.000000002113 -1084.71884971141 -0.000000000787 -1084.71884971152 -0.000000000103 -1084.71884971154 -0.000000000028 -1084.71884971 12 1.008548892975e+03 -6.340555268494e+03 2.320472878631e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71883619727 -1084.71891081397 -0.000074616699 -1084.71891702014 -0.000006206170 -1084.71891739319 -0.000000373052 -1084.71891765379 -0.000000260600 -1084.71891770736 -0.000000053574 -1084.71891772451 -0.000000017150 -1084.71891773041 -0.000000005900 -1084.71891773251 -0.000000002093 -1084.71891773328 -0.000000000777 -1084.71891773339 -0.000000000107 -1084.71891773340 -0.000000000005 -1084.71891773 12 1.008547747216e+03 -6.339819781725e+03 2.320107499817e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71890217885 -1084.71897614125 -0.000073962401 -1084.71898226482 -0.000006123567 -1084.71898263405 -0.000000369226 -1084.71898288696 -0.000000252917 -1084.71898293850 -0.000000051541 -1084.71898295525 -0.000000016745 -1084.71898296099 -0.000000005742 -1084.71898296304 -0.000000002051 -1084.71898296379 -0.000000000746 -1084.71898296387 -0.000000000086 -1084.71898296390 -0.000000000022 -1084.71898296 12 1.008546548093e+03 -6.339081123396e+03 2.319740585054e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71896549675 -1084.71903876916 -0.000073272410 -1084.71904480155 -0.000006032386 -1084.71904516488 -0.000000363337 -1084.71904540912 -0.000000244235 -1084.71904545785 -0.000000048729 -1084.71904547405 -0.000000016207 -1084.71904547964 -0.000000005584 -1084.71904548160 -0.000000001958 -1084.71904548232 -0.000000000727 -1084.71904548240 -0.000000000075 -1084.71904548244 -0.000000000042 -1084.71904548 12 1.008545301024e+03 -6.338342745880e+03 2.319373830503e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71902622968 -1084.71909889193 -0.000072662250 -1084.71910483290 -0.000005940976 -1084.71910518794 -0.000000355039 -1084.71910542281 -0.000000234865 -1084.71910546793 -0.000000045123 -1084.71910548352 -0.000000015593 -1084.71910548887 -0.000000005346 -1084.71910549073 -0.000000001856 -1084.71910549141 -0.000000000687 -1084.71910549152 -0.000000000109 -1084.71910549153 -0.000000000005 -1084.71910549 12 1.008544030710e+03 -6.337609610976e+03 2.319009666725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71908448064 -1084.71915675960 -0.000072278962 -1084.71916261970 -0.000005860095 -1084.71916296421 -0.000000344514 -1084.71916319000 -0.000000225793 -1084.71916323133 -0.000000041330 -1084.71916324623 -0.000000014902 -1084.71916325135 -0.000000005115 -1084.71916325310 -0.000000001756 -1084.71916325377 -0.000000000663 -1084.71916325382 -0.000000000057 -1084.71916325387 -0.000000000045 -1084.71916325 12 1.008542763164e+03 -6.336886337549e+03 2.318650354221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71914040527 -1084.71921263659 -0.000072231319 -1084.71921843409 -0.000005797503 -1084.71921876589 -0.000000331804 -1084.71921898282 -0.000000216927 -1084.71921901998 -0.000000037160 -1084.71921903420 -0.000000014224 -1084.71921903907 -0.000000004867 -1084.71921904073 -0.000000001657 -1084.71921904132 -0.000000000593 -1084.71921904140 -0.000000000076 -1084.71921904141 -0.000000000013 -1084.71921904 12 1.008541504077e+03 -6.336176830057e+03 2.318297816426e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71919421746 -1084.71926675421 -0.000072536746 -1084.71927250546 -0.000005751254 -1084.71927282459 -0.000000319126 -1084.71927303336 -0.000000208773 -1084.71927306665 -0.000000033289 -1084.71927308024 -0.000000013591 -1084.71927308485 -0.000000004606 -1084.71927308639 -0.000000001544 -1084.71927308696 -0.000000000569 -1084.71927308702 -0.000000000065 -1084.71927308705 -0.000000000028 -1084.71927309 12 1.008540279021e+03 -6.335482612838e+03 2.317952785166e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71924638559 -1084.71931930598 -0.000072920392 -1084.71932500691 -0.000005700931 -1084.71932531359 -0.000000306673 -1084.71932551423 -0.000000200645 -1084.71932554398 -0.000000029745 -1084.71932555688 -0.000000012908 -1084.71932556129 -0.000000004404 -1084.71932556274 -0.000000001452 -1084.71932556322 -0.000000000482 -1084.71932556332 -0.000000000101 -1084.71932556332 0.000000000000 -1084.71932556 12 1.008539104433e+03 -6.334801888839e+03 2.317614352275e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71929680222 -1084.71937039430 -0.000073592081 -1084.71937605714 -0.000005662833 -1084.71937635230 -0.000000295160 -1084.71937654540 -0.000000193101 -1084.71937657195 -0.000000026555 -1084.71937658420 -0.000000012249 -1084.71937658836 -0.000000004160 -1084.71937658973 -0.000000001372 -1084.71937659022 -0.000000000484 -1084.71937659029 -0.000000000076 -1084.71937659032 -0.000000000030 -1084.71937659 12 1.008537958192e+03 -6.334133327989e+03 2.317281877112e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71934641564 -1084.71942004913 -0.000073633490 -1084.71942563913 -0.000005590008 -1084.71942592453 -0.000000285393 -1084.71942611044 -0.000000185916 -1084.71942613409 -0.000000023647 -1084.71942614574 -0.000000011653 -1084.71942614971 -0.000000003962 -1084.71942615102 -0.000000001319 -1084.71942615148 -0.000000000451 -1084.71942615154 -0.000000000063 -1084.71942615155 -0.000000000012 -1084.71942615 12 1.008536853043e+03 -6.333474433543e+03 2.316954116237e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71939475186 -1084.71946812812 -0.000073376267 -1084.71947362868 -0.000005500551 -1084.71947390401 -0.000000275337 -1084.71947408264 -0.000000178626 -1084.71947410343 -0.000000020791 -1084.71947411448 -0.000000011054 -1084.71947411828 -0.000000003801 -1084.71947411953 -0.000000001245 -1084.71947411995 -0.000000000425 -1084.71947412000 -0.000000000042 -1084.71947412003 -0.000000000031 -1084.71947412 12 1.008535754145e+03 -6.332824689660e+03 2.316630848075e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71944280013 -1084.71951448630 -0.000071686178 -1084.71951981956 -0.000005333261 -1084.71952008647 -0.000000266905 -1084.71952025768 -0.000000171215 -1084.71952027581 -0.000000018122 -1084.71952028630 -0.000000010492 -1084.71952028994 -0.000000003642 -1084.71952029115 -0.000000001207 -1084.71952029152 -0.000000000373 -1084.71952029159 -0.000000000073 -1084.71952029160 -0.000000000004 -1084.71952029 12 1.008534710996e+03 -6.332183701027e+03 2.316311843682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71948911362 -1084.71955886995 -0.000069756326 -1084.71956401995 -0.000005150002 -1084.71956427689 -0.000000256942 -1084.71956444056 -0.000000163667 -1084.71956445651 -0.000000015957 -1084.71956446638 -0.000000009862 -1084.71956446989 -0.000000003510 -1084.71956447103 -0.000000001140 -1084.71956447139 -0.000000000362 -1084.71956447144 -0.000000000055 -1084.71956447146 -0.000000000022 -1084.71956447 12 1.008533683316e+03 -6.331553665598e+03 2.315998227904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71953514173 -1084.71960131437 -0.000066172638 -1084.71960618617 -0.000004871804 -1084.71960643448 -0.000000248306 -1084.71960659037 -0.000000155894 -1084.71960660495 -0.000000014574 -1084.71960661434 -0.000000009395 -1084.71960661774 -0.000000003399 -1084.71960661883 -0.000000001086 -1084.71960661916 -0.000000000339 -1084.71960661923 -0.000000000060 -1084.71960661924 -0.000000000019 -1084.71960662 12 1.008532768031e+03 -6.330933596854e+03 2.315689442292e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71957772207 -1084.71964187996 -0.000064157885 -1084.71964655496 -0.000004675001 -1084.71964679454 -0.000000239577 -1084.71964694297 -0.000000148436 -1084.71964695676 -0.000000013789 -1084.71964696569 -0.000000008928 -1084.71964696894 -0.000000003255 -1084.71964697000 -0.000000001051 -1084.71964697033 -0.000000000332 -1084.71964697038 -0.000000000053 -1084.71964697040 -0.000000000020 -1084.71964697 12 1.008531793608e+03 -6.330326424074e+03 2.315387069086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71962336973 -1084.71968138800 -0.000058018272 -1084.71968563105 -0.000004243047 -1084.71968586951 -0.000000238460 -1084.71968601008 -0.000000140572 -1084.71968602450 -0.000000014417 -1084.71968603341 -0.000000008914 -1084.71968603673 -0.000000003318 -1084.71968603778 -0.000000001046 -1084.71968603813 -0.000000000348 -1084.71968603816 -0.000000000037 -1084.71968603819 -0.000000000023 -1084.71968604 12 1.008531297280e+03 -6.329723282419e+03 2.315086304209e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71965482658 -1084.71971911138 -0.000064284799 -1084.71972363590 -0.000004524521 -1084.71972388752 -0.000000251620 -1084.71972401877 -0.000000131243 -1084.71972403384 -0.000000015076 -1084.71972404133 -0.000000007484 -1084.71972404509 -0.000000003768 -1084.71972404604 -0.000000000949 -1084.71972404639 -0.000000000352 -1084.71972404645 -0.000000000057 -1084.71972404647 -0.000000000016 -1084.71972405 12 1.008529892800e+03 -6.329147405947e+03 2.314799683672e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71970776142 -1084.71975656986 -0.000048808440 -1084.71976016237 -0.000003592507 -1084.71976051020 -0.000000347833 -1084.71976062248 -0.000000112284 -1084.71976064717 -0.000000024687 -1084.71976065517 -0.000000008002 -1084.71976066020 -0.000000005030 -1084.71976066124 -0.000000001041 -1084.71976066167 -0.000000000432 -1084.71976066173 -0.000000000060 -1084.71976066176 -0.000000000028 -1084.71976066177 -0.000000000006 -1084.71976066 13 1.008531285421e+03 -6.328549596968e+03 2.314500119235e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11934 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6535002788. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 1.07D-01 8.34D-02. AX will form 111 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 2.69D-02 2.85D-02. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 7.55D-04 3.50D-03. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 1.16D-05 4.80D-04. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 1.10D-07 4.55D-05. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 8.18D-10 2.66D-06. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 109 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 4.90D-12 2.33D-07. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 51 vectors produced by pass 7 Test12= 2.62D-14 1.00D-09 XBig12= 2.75D-14 1.89D-08. 1 vectors produced by pass 8 Test12= 2.62D-14 1.00D-09 XBig12= 1.43D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 827 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1084.71972488667 -1084.71979410220 -0.000069215530 -1084.71979882165 -0.000004719451 -1084.71979912368 -0.000000302031 -1084.71979924286 -0.000000119178 -1084.71979926013 -0.000000017277 -1084.71979926445 -0.000000004319 -1084.71979926809 -0.000000003633 -1084.71979926901 -0.000000000925 -1084.71979926939 -0.000000000381 -1084.71979926947 -0.000000000078 -1084.71979926948 -0.000000000009 -1084.71979926948 -0.000000000004 -1084.71979927 13 1.008529129705e+03 -6.328008451510e+03 2.314231117221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71977985063 -1084.71983200638 -0.000052155747 -1084.71983571297 -0.000003706593 -1084.71983593242 -0.000000219450 -1084.71983605398 -0.000000121560 -1084.71983606417 -0.000000010184 -1084.71983606901 -0.000000004846 -1084.71983607148 -0.000000002468 -1084.71983607237 -0.000000000885 -1084.71983607265 -0.000000000284 -1084.71983607270 -0.000000000051 -1084.71983607272 -0.000000000016 -1084.71983607272 -0.000000000003 -1084.71983607 13 1.008528410622e+03 -6.327449212540e+03 2.313952114948e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71981618475 -1084.71986829988 -0.000052115126 -1084.71987199271 -0.000003692827 -1084.71987220809 -0.000000215384 -1084.71987232746 -0.000000119373 -1084.71987233800 -0.000000010538 -1084.71987234291 -0.000000004903 -1084.71987234431 -0.000000001407 -1084.71987234503 -0.000000000716 -1084.71987234532 -0.000000000288 -1084.71987234537 -0.000000000057 -1084.71987234538 -0.000000000010 -1084.71987234537 0.000000000011 -1084.71987235 13 1.008527834248e+03 -6.326896588916e+03 2.313676290729e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71985493230 -1084.71990419005 -0.000049257743 -1084.71990769630 -0.000003506253 -1084.71990790806 -0.000000211760 -1084.71990802323 -0.000000115172 -1084.71990803333 -0.000000010094 -1084.71990803780 -0.000000004474 -1084.71990803976 -0.000000001958 -1084.71990804064 -0.000000000882 -1084.71990804095 -0.000000000306 -1084.71990804099 -0.000000000048 -1084.71990804101 -0.000000000019 -1084.71990804102 -0.000000000009 -1084.71990804 13 1.008527412393e+03 -6.326343521794e+03 2.313400148491e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71989082981 -1084.71993924593 -0.000048416122 -1084.71994268919 -0.000003443253 -1084.71994289274 -0.000000203554 -1084.71994300427 -0.000000111524 -1084.71994301321 -0.000000008946 -1084.71994301935 -0.000000006136 -1084.71994302192 -0.000000002571 -1084.71994302278 -0.000000000861 -1084.71994302305 -0.000000000275 -1084.71994302311 -0.000000000051 -1084.71994302313 -0.000000000022 -1084.71994302314 -0.000000000009 -1084.71994302 13 1.008526783898e+03 -6.325801183186e+03 2.313129537384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71992678104 -1084.71997362888 -0.000046847835 -1084.71997696431 -0.000003335432 -1084.71997715360 -0.000000189287 -1084.71997726131 -0.000000107715 -1084.71997727186 -0.000000010553 -1084.71997727883 -0.000000006965 -1084.71997728116 -0.000000002329 -1084.71997728195 -0.000000000791 -1084.71997728221 -0.000000000259 -1084.71997728226 -0.000000000051 -1084.71997728226 -0.000000000004 -1084.71997728227 -0.000000000007 -1084.71997728 13 1.008526177982e+03 -6.325282459165e+03 2.312870738009e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71995975145 -1084.72000733153 -0.000047580075 -1084.72001070200 -0.000003370475 -1084.72001087389 -0.000000171884 -1084.72001098013 -0.000000106242 -1084.72001099318 -0.000000013050 -1084.72001099972 -0.000000006547 -1084.72001100174 -0.000000002013 -1084.72001100241 -0.000000000673 -1084.72001100265 -0.000000000243 -1084.72001100270 -0.000000000048 -1084.72001100271 -0.000000000010 -1084.72001100272 -0.000000000009 -1084.72001100 13 1.008525412340e+03 -6.324799265722e+03 2.312629832495e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71999418546 -1084.72004095540 -0.000046769937 -1084.72004427016 -0.000003314767 -1084.72004442685 -0.000000156690 -1084.72004453160 -0.000000104745 -1084.72004454489 -0.000000013291 -1084.72004455101 -0.000000006123 -1084.72004455268 -0.000000001669 -1084.72004455327 -0.000000000593 -1084.72004455346 -0.000000000187 -1084.72004455353 -0.000000000068 -1084.72004455352 0.000000000008 -1084.72004455352 0.000000000001 -1084.72004455 13 1.008524983173e+03 -6.324355382528e+03 2.312408367997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72002336556 -1084.72007430657 -0.000050941005 -1084.72007788010 -0.000003573530 -1084.72007802593 -0.000000145837 -1084.72007813173 -0.000000105801 -1084.72007814535 -0.000000013616 -1084.72007815083 -0.000000005480 -1084.72007815234 -0.000000001510 -1084.72007815284 -0.000000000496 -1084.72007815296 -0.000000000126 -1084.72007815302 -0.000000000063 -1084.72007815304 -0.000000000012 -1084.72007815 12 1.008524151345e+03 -6.323953718842e+03 2.312208320314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72006073755 -1084.72010831641 -0.000047578859 -1084.72011169029 -0.000003373882 -1084.72011183533 -0.000000145034 -1084.72011193553 -0.000000100199 -1084.72011194626 -0.000000010737 -1084.72011195177 -0.000000005510 -1084.72011195326 -0.000000001488 -1084.72011195369 -0.000000000425 -1084.72011195385 -0.000000000159 -1084.72011195389 -0.000000000048 -1084.72011195392 -0.000000000025 -1084.72011195 12 1.008524377088e+03 -6.323582063437e+03 2.312022556474e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72006875710 -1084.72014055098 -0.000071793884 -1084.72014541411 -0.000004863128 -1084.72014560608 -0.000000191973 -1084.72014570380 -0.000000097720 -1084.72014572072 -0.000000016911 -1084.72014572558 -0.000000004868 -1084.72014572732 -0.000000001733 -1084.72014572770 -0.000000000388 -1084.72014572784 -0.000000000140 -1084.72014572791 -0.000000000070 -1084.72014572791 0.000000000005 -1084.72014572791 -0.000000000005 -1084.72014573 13 1.008522207240e+03 -6.323255969932e+03 2.311861287187e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72012723606 -1084.72017645717 -0.000049221108 -1084.72017992632 -0.000003469144 -1084.72018017885 -0.000000252538 -1084.72018025367 -0.000000074811 -1084.72018027010 -0.000000016438 -1084.72018027242 -0.000000002316 -1084.72018027442 -0.000000002002 -1084.72018027483 -0.000000000411 -1084.72018027500 -0.000000000165 -1084.72018027505 -0.000000000055 -1084.72018027506 -0.000000000007 -1084.72018027505 0.000000000009 -1084.72018028 13 1.008524820932e+03 -6.322933485235e+03 2.311698547852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72002968810 -1084.72019592174 -0.000166233642 -1084.72020644435 -0.000010522609 -1084.72020725284 -0.000000808486 -1084.72020734958 -0.000000096741 -1084.72020739220 -0.000000042627 -1084.72020739759 -0.000000005382 -1084.72020739914 -0.000000001554 -1084.72020739948 -0.000000000343 -1084.72020739965 -0.000000000168 -1084.72020739969 -0.000000000035 -1084.72020739971 -0.000000000025 -1084.72020740 12 1.008517651869e+03 -6.322694615664e+03 2.311584429064e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72018491222 -1084.72024119877 -0.000056286552 -1084.72024511597 -0.000003917202 -1084.72024590101 -0.000000785040 -1084.72024597042 -0.000000069413 -1084.72024601197 -0.000000041549 -1084.72024601999 -0.000000008013 -1084.72024602335 -0.000000003365 -1084.72024602403 -0.000000000683 -1084.72024602432 -0.000000000289 -1084.72024602440 -0.000000000077 -1084.72024602442 -0.000000000018 -1084.72024602445 -0.000000000032 -1084.72024602 13 1.008525144242e+03 -6.322364712793e+03 2.311414827127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72011899241 -1084.72026233040 -0.000143337984 -1084.72027143612 -0.000009105725 -1084.72027221966 -0.000000783539 -1084.72027232607 -0.000000106410 -1084.72027236173 -0.000000035656 -1084.72027236443 -0.000000002706 -1084.72027236678 -0.000000002346 -1084.72027236747 -0.000000000693 -1084.72027236782 -0.000000000351 -1084.72027236788 -0.000000000061 -1084.72027236788 0.000000000000 -1084.72027236788 0.000000000000 -1084.72027237 13 1.008518773707e+03 -6.322091443960e+03 2.311282851302e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72024433624 -1084.72029960854 -0.000055272294 -1084.72030348267 -0.000003874128 -1084.72030402302 -0.000000540349 -1084.72030409854 -0.000000075522 -1084.72030413458 -0.000000036041 -1084.72030414191 -0.000000007330 -1084.72030414622 -0.000000004310 -1084.72030414714 -0.000000000921 -1084.72030414752 -0.000000000377 -1084.72030414760 -0.000000000078 -1084.72030414759 0.000000000002 -1084.72030414760 -0.000000000006 -1084.72030415 13 1.008524019127e+03 -6.321740769164e+03 2.311104388743e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72022132810 -1084.72032312508 -0.000101796984 -1084.72032977397 -0.000006648890 -1084.72033023933 -0.000000465360 -1084.72033033927 -0.000000099937 -1084.72033036688 -0.000000027608 -1084.72033037178 -0.000000004903 -1084.72033037518 -0.000000003395 -1084.72033037615 -0.000000000975 -1084.72033037660 -0.000000000448 -1084.72033037667 -0.000000000072 -1084.72033037670 -0.000000000025 -1084.72033037669 0.000000000001 -1084.72033038 13 1.008520412092e+03 -6.321457682370e+03 2.310965356036e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72029480456 -1084.72035349435 -0.000058689795 -1084.72035759866 -0.000004104305 -1084.72035795616 -0.000000357503 -1084.72035804731 -0.000000091149 -1084.72035808117 -0.000000033865 -1084.72035808986 -0.000000008689 -1084.72035809478 -0.000000004922 -1084.72035809587 -0.000000001081 -1084.72035809623 -0.000000000360 -1084.72035809630 -0.000000000074 -1084.72035809633 -0.000000000034 -1084.72035809634 -0.000000000007 -1084.72035810 13 1.008523107721e+03 -6.321093265468e+03 2.310781699153e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72028912571 -1084.72037589095 -0.000086765238 -1084.72038167006 -0.000005779107 -1084.72038202216 -0.000000352099 -1084.72038212747 -0.000000105314 -1084.72038214908 -0.000000021604 -1084.72038215378 -0.000000004701 -1084.72038215588 -0.000000002102 -1084.72038215691 -0.000000001027 -1084.72038215735 -0.000000000446 -1084.72038215747 -0.000000000120 -1084.72038215749 -0.000000000014 -1084.72038215749 -0.000000000007 -1084.72038216 13 1.008521439384e+03 -6.320804835230e+03 2.310638519446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72034851876 -1084.72040330955 -0.000054790789 -1084.72040717335 -0.000003863792 -1084.72040755867 -0.000000385322 -1084.72040765671 -0.000000098046 -1084.72040769149 -0.000000034781 -1084.72040770164 -0.000000010145 -1084.72040770704 -0.000000005406 -1084.72040770840 -0.000000001359 -1084.72040770885 -0.000000000444 -1084.72040770894 -0.000000000091 -1084.72040770895 -0.000000000016 -1084.72040770896 -0.000000000009 -1084.72040771 13 1.008523543461e+03 -6.320426436199e+03 2.310448211938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11934 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6535002788. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 1.07D-01 7.86D-02. AX will form 111 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 2.67D-02 2.86D-02. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 7.55D-04 3.45D-03. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 1.17D-05 4.74D-04. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 1.11D-07 4.57D-05. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 8.26D-10 2.84D-06. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 109 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 4.99D-12 2.43D-07. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 52 vectors produced by pass 7 Test12= 2.62D-14 1.00D-09 XBig12= 2.76D-14 1.93D-08. 1 vectors produced by pass 8 Test12= 2.62D-14 1.00D-09 XBig12= 1.43D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 828 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1084.72038760890 -1084.72043119033 -0.000043581437 -1084.72043443686 -0.000003246524 -1084.72043465746 -0.000000220608 -1084.72043475706 -0.000000099598 -1084.72043477454 -0.000000017479 -1084.72043478061 -0.000000006067 -1084.72043478403 -0.000000003425 -1084.72043478522 -0.000000001189 -1084.72043478567 -0.000000000445 -1084.72043478574 -0.000000000069 -1084.72043478576 -0.000000000022 -1084.72043478575 0.000000000011 -1084.72043479 13 1.008523299522e+03 -6.320117117490e+03 2.310293490712e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72041316965 -1084.72045632746 -0.000043157814 -1084.72045957605 -0.000003248589 -1084.72045973558 -0.000000159530 -1084.72045984030 -0.000000104718 -1084.72045985243 -0.000000012133 -1084.72045985812 -0.000000005685 -1084.72045986110 -0.000000002981 -1084.72045986223 -0.000000001134 -1084.72045986253 -0.000000000301 -1084.72045986261 -0.000000000080 -1084.72045986263 -0.000000000019 -1084.72045986263 -0.000000000001 -1084.72045986 13 1.008523169704e+03 -6.319805962299e+03 2.310137852954e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72043987326 -1084.72048172229 -0.000041849028 -1084.72048489108 -0.000003168797 -1084.72048504945 -0.000000158367 -1084.72048515331 -0.000000103858 -1084.72048516579 -0.000000012481 -1084.72048517185 -0.000000006058 -1084.72048517507 -0.000000003225 -1084.72048517629 -0.000000001218 -1084.72048517661 -0.000000000319 -1084.72048517666 -0.000000000051 -1084.72048517668 -0.000000000018 -1084.72048517669 -0.000000000013 -1084.72048518 13 1.008523435914e+03 -6.319521374695e+03 2.309995061611e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72046628933 -1084.72050742321 -0.000041133880 -1084.72051054330 -0.000003120095 -1084.72051070166 -0.000000158353 -1084.72051080526 -0.000000103597 -1084.72051081785 -0.000000012594 -1084.72051082464 -0.000000006786 -1084.72051082830 -0.000000003664 -1084.72051082959 -0.000000001286 -1084.72051082995 -0.000000000361 -1084.72051082999 -0.000000000047 -1084.72051083003 -0.000000000035 -1084.72051083001 0.000000000020 -1084.72051083 13 1.008523766499e+03 -6.319246333961e+03 2.309856888965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72049292295 -1084.72053337569 -0.000040452737 -1084.72053645084 -0.000003075147 -1084.72053660933 -0.000000158491 -1084.72053671280 -0.000000103471 -1084.72053672587 -0.000000013074 -1084.72053673287 -0.000000006998 -1084.72053673669 -0.000000003816 -1084.72053673800 -0.000000001316 -1084.72053673836 -0.000000000351 -1084.72053673842 -0.000000000061 -1084.72053673844 -0.000000000023 -1084.72053673844 -0.000000000001 -1084.72053674 13 1.008524098129e+03 -6.318983406466e+03 2.309724670625e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72051966773 -1084.72055948519 -0.000039817459 -1084.72056251723 -0.000003032048 -1084.72056267476 -0.000000157523 -1084.72056277804 -0.000000103287 -1084.72056279151 -0.000000013464 -1084.72056279881 -0.000000007306 -1084.72056280270 -0.000000003882 -1084.72056280402 -0.000000001325 -1084.72056280438 -0.000000000359 -1084.72056280444 -0.000000000061 -1084.72056280445 -0.000000000006 -1084.72056280444 0.000000000008 -1084.72056280 13 1.008524424637e+03 -6.318731710795e+03 2.309597986141e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72054650572 -1084.72058575790 -0.000039252172 -1084.72058874521 -0.000002987319 -1084.72058890228 -0.000000157065 -1084.72058900674 -0.000000104456 -1084.72058902021 -0.000000013471 -1084.72058902898 -0.000000008777 -1084.72058903325 -0.000000004267 -1084.72058903465 -0.000000001402 -1084.72058903504 -0.000000000388 -1084.72058903508 -0.000000000038 -1084.72058903509 -0.000000000014 -1084.72058903512 -0.000000000026 -1084.72058904 13 1.008524803040e+03 -6.318477455182e+03 2.309469939411e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72057345850 -1084.72061226431 -0.000038805813 -1084.72061520833 -0.000002944017 -1084.72061536456 -0.000000156237 -1084.72061547160 -0.000000107040 -1084.72061548586 -0.000000014259 -1084.72061549658 -0.000000010715 -1084.72061550114 -0.000000004559 -1084.72061550258 -0.000000001443 -1084.72061550292 -0.000000000342 -1084.72061550300 -0.000000000073 -1084.72061550301 -0.000000000011 -1084.72061550300 0.000000000003 -1084.72061550 13 1.008525245379e+03 -6.318206370120e+03 2.309333418957e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72060041612 -1084.72063906873 -0.000038652617 -1084.72064197990 -0.000002911169 -1084.72064213589 -0.000000155988 -1084.72064224681 -0.000000110920 -1084.72064226310 -0.000000016285 -1084.72064227513 -0.000000012030 -1084.72064227980 -0.000000004675 -1084.72064228130 -0.000000001495 -1084.72064228161 -0.000000000318 -1084.72064228169 -0.000000000076 -1084.72064228172 -0.000000000030 -1084.72064228173 -0.000000000013 -1084.72064228 13 1.008525710871e+03 -6.317907492892e+03 2.309182999677e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72062720113 -1084.72066600586 -0.000038804732 -1084.72066889805 -0.000002892183 -1084.72066905404 -0.000000155998 -1084.72066916779 -0.000000113743 -1084.72066918556 -0.000000017769 -1084.72066919813 -0.000000012574 -1084.72066920280 -0.000000004669 -1084.72066920425 -0.000000001450 -1084.72066920457 -0.000000000319 -1084.72066920467 -0.000000000098 -1084.72066920469 -0.000000000024 -1084.72066920471 -0.000000000020 -1084.72066920 13 1.008526076277e+03 -6.317581214399e+03 2.309018999016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72065367907 -1084.72069286182 -0.000039182752 -1084.72069575344 -0.000002891616 -1084.72069590401 -0.000000150571 -1084.72069601776 -0.000000113755 -1084.72069603520 -0.000000017442 -1084.72069604782 -0.000000012622 -1084.72069605219 -0.000000004363 -1084.72069605363 -0.000000001440 -1084.72069605393 -0.000000000304 -1084.72069605400 -0.000000000073 -1084.72069605402 -0.000000000016 -1084.72069605404 -0.000000000019 -1084.72069605 13 1.008526216650e+03 -6.317234620090e+03 2.308845096381e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72067985369 -1084.72072002205 -0.000040168365 -1084.72072294513 -0.000002923075 -1084.72072308880 -0.000000143671 -1084.72072320509 -0.000000116286 -1084.72072322398 -0.000000018890 -1084.72072323679 -0.000000012814 -1084.72072324096 -0.000000004169 -1084.72072324239 -0.000000001431 -1084.72072324270 -0.000000000308 -1084.72072324276 -0.000000000060 -1084.72072324278 -0.000000000019 -1084.72072324280 -0.000000000021 -1084.72072324 13 1.008526261417e+03 -6.316863056483e+03 2.308658846704e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72070636162 -1084.72074824115 -0.000041879527 -1084.72075122475 -0.000002983600 -1084.72075136920 -0.000000144453 -1084.72075149156 -0.000000122364 -1084.72075151384 -0.000000022277 -1084.72075152672 -0.000000012877 -1084.72075153100 -0.000000004284 -1084.72075153250 -0.000000001502 -1084.72075153277 -0.000000000270 -1084.72075153286 -0.000000000083 -1084.72075153286 -0.000000000001 -1084.72075153287 -0.000000000014 -1084.72075153 13 1.008526387394e+03 -6.316457813512e+03 2.308455714205e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72073395664 -1084.72077778153 -0.000043824894 -1084.72078084754 -0.000003066015 -1084.72078099390 -0.000000146356 -1084.72078111803 -0.000000124131 -1084.72078114064 -0.000000022604 -1084.72078115337 -0.000000012737 -1084.72078115762 -0.000000004245 -1084.72078115909 -0.000000001476 -1084.72078115939 -0.000000000296 -1084.72078115946 -0.000000000071 -1084.72078115948 -0.000000000017 -1084.72078115949 -0.000000000015 -1084.72078116 13 1.008526457522e+03 -6.316035391296e+03 2.308244029549e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72076269813 -1084.72080850439 -0.000045806261 -1084.72081167514 -0.000003170743 -1084.72081181781 -0.000000142673 -1084.72081194104 -0.000000123228 -1084.72081196149 -0.000000020457 -1084.72081197410 -0.000000012609 -1084.72081197811 -0.000000004003 -1084.72081197959 -0.000000001487 -1084.72081197986 -0.000000000267 -1084.72081197992 -0.000000000063 -1084.72081197995 -0.000000000030 -1084.72081197996 -0.000000000006 -1084.72081198 13 1.008526407677e+03 -6.315613446885e+03 2.308032688888e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72079193166 -1084.72083992736 -0.000047995700 -1084.72084322228 -0.000003294917 -1084.72084336207 -0.000000139792 -1084.72084348408 -0.000000122011 -1084.72084350278 -0.000000018698 -1084.72084351503 -0.000000012252 -1084.72084351891 -0.000000003872 -1084.72084352036 -0.000000001449 -1084.72084352064 -0.000000000289 -1084.72084352069 -0.000000000046 -1084.72084352071 -0.000000000020 -1084.72084352071 -0.000000000005 -1084.72084352 13 1.008526331937e+03 -6.315197497248e+03 2.307824419579e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72082118788 -1084.72087165611 -0.000050468230 -1084.72087510642 -0.000003450311 -1084.72087524017 -0.000000133749 -1084.72087535704 -0.000000116870 -1084.72087537205 -0.000000015011 -1084.72087538370 -0.000000011649 -1084.72087538726 -0.000000003563 -1084.72087538869 -0.000000001428 -1084.72087538898 -0.000000000290 -1084.72087538903 -0.000000000048 -1084.72087538903 -0.000000000004 -1084.72087538907 -0.000000000045 -1084.72087539 13 1.008526198119e+03 -6.314797152043e+03 2.307624051638e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72085087298 -1084.72090389322 -0.000053020243 -1084.72090750314 -0.000003609918 -1084.72090763526 -0.000000132113 -1084.72090775203 -0.000000116776 -1084.72090776646 -0.000000014432 -1084.72090777754 -0.000000011073 -1084.72090778108 -0.000000003541 -1084.72090778251 -0.000000001430 -1084.72090778278 -0.000000000272 -1084.72090778284 -0.000000000063 -1084.72090778287 -0.000000000025 -1084.72090778286 0.000000000011 -1084.72090778 13 1.008526207912e+03 -6.314393976522e+03 2.307422306857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72088069350 -1084.72093652874 -0.000055835234 -1084.72094032047 -0.000003791733 -1084.72094045725 -0.000000136784 -1084.72094057100 -0.000000113743 -1084.72094058282 -0.000000011825 -1084.72094059284 -0.000000010022 -1084.72094059634 -0.000000003493 -1084.72094059775 -0.000000001408 -1084.72094059802 -0.000000000274 -1084.72094059809 -0.000000000074 -1084.72094059812 -0.000000000026 -1084.72094059813 -0.000000000012 -1084.72094060 13 1.008526190620e+03 -6.313994500052e+03 2.307222565259e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72091040435 -1084.72096937823 -0.000058973874 -1084.72097338968 -0.000004011458 -1084.72097352902 -0.000000139334 -1084.72097363776 -0.000000108744 -1084.72097365003 -0.000000012269 -1084.72097365628 -0.000000006252 -1084.72097365847 -0.000000002186 -1084.72097365910 -0.000000000629 -1084.72097365921 -0.000000000116 -1084.72097365927 -0.000000000051 -1084.72097365928 -0.000000000018 -1084.72097365927 0.000000000009 -1084.72097366 13 1.008525952776e+03 -6.313622411052e+03 2.307036730143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11934 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6535002788. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 1.07D-01 7.55D-02. AX will form 111 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 2.65D-02 2.90D-02. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 7.52D-04 3.32D-03. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 1.17D-05 4.62D-04. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 1.11D-07 4.42D-05. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 8.18D-10 2.88D-06. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 108 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 4.98D-12 2.43D-07. CoulSu: requested number of processors reduced to: 13 ShMem 1 Linda. 52 vectors produced by pass 7 Test12= 2.62D-14 1.00D-09 XBig12= 2.72D-14 1.88D-08. 1 vectors produced by pass 8 Test12= 2.62D-14 1.00D-09 XBig12= 1.41D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 827 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1084.72094020024 -1084.72100248558 -0.000062285341 -1084.72100673951 -0.000004253926 -1084.72100687271 -0.000000133204 -1084.72100699193 -0.000000119217 -1084.72100700466 -0.000000012731 -1084.72100701449 -0.000000009825 -1084.72100701760 -0.000000003115 -1084.72100701896 -0.000000001360 -1084.72100701928 -0.000000000315 -1084.72100701937 -0.000000000094 -1084.72100701938 -0.000000000013 -1084.72100702 12 1.008525811528e+03 -6.313286219531e+03 2.306868765819e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72097688158 -1084.72103610225 -0.000059220675 -1084.72104019530 -0.000004093048 -1084.72104031986 -0.000000124561 -1084.72104044741 -0.000000127553 -1084.72104046530 -0.000000017890 -1084.72104047529 -0.000000009990 -1084.72104047838 -0.000000003092 -1084.72104047972 -0.000000001334 -1084.72104048008 -0.000000000358 -1084.72104048017 -0.000000000090 -1084.72104048018 -0.000000000013 -1084.72104048 12 1.008525092797e+03 -6.312964163820e+03 2.306708280202e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72101564849 -1084.72106992885 -0.000054280366 -1084.72107376403 -0.000003835174 -1084.72107389619 -0.000000132165 -1084.72107403679 -0.000000140596 -1084.72107405959 -0.000000022803 -1084.72107407078 -0.000000011192 -1084.72107407415 -0.000000003367 -1084.72107407560 -0.000000001455 -1084.72107407599 -0.000000000390 -1084.72107407608 -0.000000000085 -1084.72107407610 -0.000000000019 -1084.72107408 12 1.008524822026e+03 -6.312669760748e+03 2.306561260879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72105081911 -1084.72110328524 -0.000052466132 -1084.72110705158 -0.000003766333 -1084.72110719745 -0.000000145875 -1084.72110734728 -0.000000149828 -1084.72110737418 -0.000000026903 -1084.72110738660 -0.000000012415 -1084.72110739036 -0.000000003760 -1084.72110739196 -0.000000001605 -1084.72110739241 -0.000000000454 -1084.72110739254 -0.000000000125 -1084.72110739254 -0.000000000003 -1084.72110739 12 1.008524460985e+03 -6.312398092184e+03 2.306425627834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72108319219 -1084.72113553539 -0.000052343206 -1084.72113931993 -0.000003784534 -1084.72113948075 -0.000000160824 -1084.72113963812 -0.000000157368 -1084.72113966825 -0.000000030128 -1084.72113968274 -0.000000014496 -1084.72113968724 -0.000000004495 -1084.72113968906 -0.000000001816 -1084.72113968956 -0.000000000502 -1084.72113968970 -0.000000000140 -1084.72113968972 -0.000000000024 -1084.72113969 12 1.008524070748e+03 -6.312142217627e+03 2.306297855852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72111384626 -1084.72116637674 -0.000052530479 -1084.72117018259 -0.000003805857 -1084.72117035209 -0.000000169495 -1084.72117051563 -0.000000163538 -1084.72117054797 -0.000000032345 -1084.72117056470 -0.000000016734 -1084.72117057002 -0.000000005319 -1084.72117057212 -0.000000002095 -1084.72117057266 -0.000000000541 -1084.72117057277 -0.000000000108 -1084.72117057280 -0.000000000029 -1084.72117057281 -0.000000000011 -1084.72117057 13 1.008523677283e+03 -6.311895030515e+03 2.306174361619e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72114287663 -1084.72119606041 -0.000053183773 -1084.72119991351 -0.000003853100 -1084.72120008778 -0.000000174277 -1084.72120026057 -0.000000172784 -1084.72120029521 -0.000000034642 -1084.72120031410 -0.000000018892 -1084.72120032011 -0.000000006011 -1084.72120032246 -0.000000002344 -1084.72120032301 -0.000000000548 -1084.72120032310 -0.000000000097 -1084.72120032313 -0.000000000031 -1084.72120032 12 1.008523326113e+03 -6.311651312333e+03 2.306052492527e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72117111699 -1084.72122494558 -0.000053828592 -1084.72122884185 -0.000003896272 -1084.72122901551 -0.000000173664 -1084.72122919818 -0.000000182662 -1084.72122923477 -0.000000036591 -1084.72122925533 -0.000000020565 -1084.72122926186 -0.000000006529 -1084.72122926433 -0.000000002470 -1084.72122926486 -0.000000000526 -1084.72122926497 -0.000000000110 -1084.72122926498 -0.000000000008 -1084.72122926 12 1.008522938809e+03 -6.311417759557e+03 2.305935633204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72119881109 -1084.72125335706 -0.000054545972 -1084.72125730226 -0.000003945195 -1084.72125747445 -0.000000172197 -1084.72125766425 -0.000000189799 -1084.72125770194 -0.000000037685 -1084.72125772392 -0.000000021979 -1084.72125773084 -0.000000006921 -1084.72125773341 -0.000000002570 -1084.72125773390 -0.000000000495 -1084.72125773402 -0.000000000121 -1084.72125773403 -0.000000000003 -1084.72125773 12 1.008522466643e+03 -6.311204531283e+03 2.305828905109e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72122748036 -1084.72128147890 -0.000053998540 -1084.72128538991 -0.000003911011 -1084.72128556761 -0.000000177698 -1084.72128574577 -0.000000178160 -1084.72128578141 -0.000000035645 -1084.72128580417 -0.000000022759 -1084.72128581134 -0.000000007167 -1084.72128581398 -0.000000002639 -1084.72128581446 -0.000000000482 -1084.72128581455 -0.000000000090 -1084.72128581456 -0.000000000007 -1084.72128581 12 1.008522096144e+03 -6.310996539867e+03 2.305724683946e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72125562018 -1084.72130892453 -0.000053304348 -1084.72131279469 -0.000003870162 -1084.72131296911 -0.000000174413 -1084.72131313662 -0.000000167508 -1084.72131316935 -0.000000032730 -1084.72131319262 -0.000000023272 -1084.72131319978 -0.000000007165 -1084.72131320239 -0.000000002612 -1084.72131320285 -0.000000000454 -1084.72131320291 -0.000000000065 -1084.72131320292 -0.000000000011 -1084.72131320 12 1.008521641633e+03 -6.310810534745e+03 2.305631468236e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72128374147 -1084.72133550146 -0.000051759986 -1084.72133927873 -0.000003777270 -1084.72133945557 -0.000000176840 -1084.72133960513 -0.000000149559 -1084.72133963291 -0.000000027775 -1084.72133965618 -0.000000023272 -1084.72133966330 -0.000000007120 -1084.72133966588 -0.000000002583 -1084.72133966627 -0.000000000388 -1084.72133966632 -0.000000000054 -1084.72133966635 -0.000000000026 -1084.72133967 12 1.008521238507e+03 -6.310644281282e+03 2.305548130990e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72130984736 -1084.72136106596 -0.000051218599 -1084.72136480116 -0.000003735205 -1084.72136498244 -0.000000181281 -1084.72136511374 -0.000000131297 -1084.72136513556 -0.000000021822 -1084.72136515665 -0.000000021090 -1084.72136516351 -0.000000006862 -1084.72136516600 -0.000000002483 -1084.72136516634 -0.000000000345 -1084.72136516642 -0.000000000074 -1084.72136516644 -0.000000000022 -1084.72136517 12 1.008520809812e+03 -6.310488736093e+03 2.305470227804e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72133658740 -1084.72138585377 -0.000049266366 -1084.72138945185 -0.000003598082 -1084.72138963053 -0.000000178679 -1084.72138975003 -0.000000119506 -1084.72138977526 -0.000000025228 -1084.72138978923 -0.000000013971 -1084.72138979447 -0.000000005239 -1084.72138979674 -0.000000002272 -1084.72138979706 -0.000000000314 -1084.72138979713 -0.000000000075 -1084.72138979716 -0.000000000031 -1084.72138980 12 1.008520632906e+03 -6.310337891543e+03 2.305394622266e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72135755787 -1084.72140954178 -0.000051983919 -1084.72141327986 -0.000003738079 -1084.72141344839 -0.000000168531 -1084.72141356119 -0.000000112794 -1084.72141358215 -0.000000020966 -1084.72141359819 -0.000000016039 -1084.72141360455 -0.000000006356 -1084.72141360682 -0.000000002267 -1084.72141360710 -0.000000000288 -1084.72141360717 -0.000000000065 -1084.72141360717 0.000000000001 -1084.72141361 12 1.008520113391e+03 -6.310190473246e+03 2.305321029794e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72138869053 -1084.72143305431 -0.000044363780 -1084.72143629505 -0.000003240747 -1084.72143646743 -0.000000172376 -1084.72143656950 -0.000000102070 -1084.72143659089 -0.000000021386 -1084.72143660573 -0.000000014848 -1084.72143661383 -0.000000008091 -1084.72143661597 -0.000000002143 -1084.72143661635 -0.000000000387 -1084.72143661641 -0.000000000053 -1084.72143661642 -0.000000000015 -1084.72143662 12 1.008520639556e+03 -6.310042850737e+03 2.305246825070e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72136884516 -1084.72145085929 -0.000082014134 -1084.72145636765 -0.000005508365 -1084.72145663937 -0.000000271717 -1084.72145672431 -0.000000084936 -1084.72145676330 -0.000000038988 -1084.72145677566 -0.000000012361 -1084.72145678553 -0.000000009879 -1084.72145678830 -0.000000002761 -1084.72145678872 -0.000000000428 -1084.72145678879 -0.000000000067 -1084.72145678879 0.000000000005 -1084.72145679 12 1.008518006882e+03 -6.309920954117e+03 2.305187299188e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72141691992 -1084.72147273635 -0.000055816436 -1084.72147654899 -0.000003812635 -1084.72147705815 -0.000000509162 -1084.72147714472 -0.000000086568 -1084.72147717103 -0.000000026310 -1084.72147718453 -0.000000013506 -1084.72147719057 -0.000000006034 -1084.72147719350 -0.000000002931 -1084.72147719403 -0.000000000528 -1084.72147719411 -0.000000000083 -1084.72147719413 -0.000000000024 -1084.72147719 12 1.008522023736e+03 -6.309771731479e+03 2.305110644370e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72137299945 -1084.72148651706 -0.000113517605 -1084.72149377866 -0.000007261601 -1084.72149454811 -0.000000769447 -1084.72149460523 -0.000000057125 -1084.72149466612 -0.000000060891 -1084.72149467614 -0.000000010024 -1084.72149468339 -0.000000007249 -1084.72149468672 -0.000000003324 -1084.72149468731 -0.000000000597 -1084.72149468740 -0.000000000090 -1084.72149468741 -0.000000000004 -1084.72149469 12 1.008516575100e+03 -6.309692973178e+03 2.305074020724e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72146576935 -1084.72151452476 -0.000048755410 -1084.72151787703 -0.000003352272 -1084.72151841954 -0.000000542508 -1084.72151849850 -0.000000078966 -1084.72151852561 -0.000000027101 -1084.72151853726 -0.000000011655 -1084.72151854577 -0.000000008506 -1084.72151854854 -0.000000002770 -1084.72151854906 -0.000000000520 -1084.72151854917 -0.000000000113 -1084.72151854918 -0.000000000012 -1084.72151855 12 1.008520140869e+03 -6.309493781647e+03 2.304972826298e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11934 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6535002788. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 1.06D-01 7.20D-02. AX will form 111 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 2.62D-02 2.87D-02. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 7.38D-04 3.25D-03. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 1.15D-05 4.43D-04. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 1.09D-07 4.13D-05. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 8.03D-10 2.90D-06. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 108 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 4.87D-12 2.42D-07. CoulSu: requested number of processors reduced to: 13 ShMem 1 Linda. 52 vectors produced by pass 7 Test12= 2.62D-14 1.00D-09 XBig12= 2.62D-14 1.86D-08. 2 vectors produced by pass 8 Test12= 2.62D-14 1.00D-09 XBig12= 1.35D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 828 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 250.320 -33.434 262.950 7.942 5.830 184.256 PT158573S 2024-01-23T18:33:14.000 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 C C C C O H H O C O N C H H H C H H H H Rh C C C H C H C H H H O C O C H H H 0.588728 -0.184353 -0.107301 -0.145181 -0.397266 0.205573 0.192944 -0.528952 0.777711 -0.496185 -0.465734 -0.235233 0.161506 0.162529 0.178447 -0.237622 0.177409 0.160497 0.160216 0.420100 0.313249 -0.093715 -0.156696 -0.106233 0.226677 -0.077292 0.231090 -0.132026 0.224707 0.229857 0.229012 -0.521474 0.631815 -0.501097 -0.456920 0.186359 0.187898 0.196957 1.00000 -14.52722 -10.52500 -10.49449 -10.46708 -10.41706 -10.41386 -10.40580 -10.40432 -10.40213 -10.39652 -10.36213 -10.35797 -10.35793 -10.35350 -10.34537 -3.45246 -2.22459 -2.18477 -2.18323 -1.30264 -1.30186 -1.25122 -1.20762 -1.17115 -1.09152 -1.08946 -0.96122 -0.92481 -0.91520 -0.90729 -0.90235 -0.85622 -0.84099 -0.78185 -0.75999 -0.75387 -0.72946 -0.72720 -0.71358 -0.70247 -0.69508 -0.66523 -0.64906 -0.64066 -0.63781 -0.61907 -0.60839 -0.59875 -0.58718 -0.58032 -0.57722 -0.56859 -0.56425 -0.55693 -0.55504 -0.55472 -0.54990 -0.54020 -0.53875 -0.53653 -0.52522 -0.52274 -0.51938 -0.50884 -0.50162 -0.49799 -0.48878 -0.46980 -0.45940 -0.43993 -0.43151 -0.42636 -0.42046 -0.40388 -0.39425 -0.36515 -0.33775 -0.11326 -0.04752 -0.00038 0.00643 0.02647 0.03468 0.04283 0.04491 0.04962 0.05239 0.07776 0.10012 0.10504 0.12146 0.13011 0.14310 0.14755 0.15206 0.15575 0.16393 0.17297 0.18039 0.18951 0.19045 0.19636 0.20429 0.20465 0.20996 0.21325 0.21695 0.21988 0.22318 0.23017 0.23254 0.23511 0.23848 0.24581 0.24744 0.25713 0.26270 0.26954 0.28080 0.28822 0.29613 0.30232 0.31673 0.32793 0.33933 0.35334 0.36385 0.36957 0.39632 0.40498 0.43174 0.44338 0.44800 0.48037 0.49145 0.52565 0.53295 0.53980 0.54698 0.55963 0.56176 0.56767 0.57744 0.59058 0.59446 0.60318 0.61115 0.61436 0.61924 0.62437 0.62619 0.63860 0.64119 0.64401 0.65491 0.66405 0.68005 0.69778 0.70388 0.71076 0.71654 0.71940 0.72892 0.74033 0.75684 0.76144 0.76750 0.77496 0.78266 0.79660 0.80334 0.81684 0.82522 0.83547 0.83806 0.84933 0.85050 0.85393 0.87070 0.87384 0.87691 0.87781 0.88803 0.89613 0.89810 0.90517 0.90779 0.92148 0.92917 0.93449 0.93629 0.94556 0.96004 0.96648 0.96925 0.98723 0.99341 1.00195 1.00370 1.01510 1.02079 1.03345 1.04226 1.05950 1.08115 1.09424 1.10004 1.10967 1.11784 1.13908 1.15261 1.16561 1.17828 1.18096 1.19753 1.21283 1.22307 1.23301 1.25618 1.25905 1.27653 1.29509 1.30157 1.30843 1.32538 1.32982 1.34376 1.34850 1.35125 1.36254 1.37634 1.39413 1.40909 1.42199 1.44146 1.45653 1.45937 1.46758 1.48651 1.50174 1.51183 1.53425 1.54338 1.55106 1.58619 1.60181 1.61859 1.63663 1.65817 1.66975 1.70266 1.71905 1.74698 1.75569 1.76456 1.77275 1.77693 1.79307 1.79314 1.81636 1.82298 1.83310 1.84410 1.85705 1.86753 1.87782 1.88779 1.89415 1.91603 1.92100 1.92760 1.93775 1.94557 1.95014 1.95483 1.96667 1.98454 1.99600 2.01212 2.02384 2.03115 2.04403 2.05619 2.05911 2.06681 2.08102 2.08652 2.09216 2.10026 2.10111 2.10336 2.10480 2.11593 2.12899 2.13118 2.14111 2.14651 2.15448 2.16048 2.17458 2.19678 2.20696 2.22128 2.24480 2.24744 2.25816 2.27326 2.29588 2.31709 2.33291 2.36665 2.37455 2.39306 2.41078 2.42363 2.42464 2.43079 2.43824 2.45144 2.45693 2.46231 2.47493 2.48062 2.49078 2.49154 2.50703 2.51314 2.51489 2.52220 2.52919 2.53557 2.53947 2.56346 2.58392 2.58879 2.59982 2.62725 2.63134 2.65420 2.68148 2.70957 2.71535 2.72042 2.72350 2.72886 2.74088 2.75049 2.76474 2.77408 2.78208 2.78816 2.79396 2.80029 2.83127 2.84606 2.86115 2.91392 2.91809 2.93113 2.93709 2.95366 2.95608 2.97529 2.99614 3.02466 3.02717 3.05171 3.08185 3.11494 3.13542 3.17478 3.20372 3.24320 3.25648 3.27715 3.28455 3.29723 3.31269 3.31606 3.35693 3.35995 3.41653 3.45726 3.46168 3.48559 3.49013 3.50794 3.56068 3.65229 3.79559 3.80916 3.81579 37.35845 37.79331 38.11327 49.59750 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C O H H O C O N C H H H C H H H H Rh C C C H C H C H H H O C O C H H H 0.579514 -0.195208 -0.164441 0.021208 -0.419886 0.189182 0.184880 -0.534387 0.765134 -0.486841 -0.470029 -0.231320 0.155816 0.159205 0.172929 -0.236032 0.176786 0.156641 0.154051 0.386841 0.253415 -0.087497 -0.162318 -0.110805 0.218147 -0.098279 0.223179 -0.138811 0.219153 0.234859 0.229756 -0.465917 0.620190 -0.450804 -0.458012 0.205898 0.196628 0.207176 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 12 16 21 22 23 24 26 28 32 33 34 35 C C C C O O C O N C C Rh C C C C C O C O C 0.579514 -0.010328 0.024741 0.021208 -0.419886 -0.534387 0.765134 -0.486841 -0.470029 0.256630 0.251447 0.253415 0.130649 0.060860 0.108349 0.136580 0.090945 -0.465917 0.620190 -0.063964 0.151689 1.00000 1.68578357e+00 -3.18741707e-01 -7.42837284e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2848 -0.8102 -1.8881 4.7520 -55.2024 -103.6170 -122.8965 -3.7352 4.0046 1.3068 38.7029 -9.7117 -28.9912 -3.7352 4.0046 1.3068 -16.8948 -26.6179 12.1104 81.1813 42.3545 -62.6546 41.1541 -22.0908 24.9892 -9.4549 -5292.3976 -2187.7182 -530.3032 220.9251 75.3655 113.1236 44.8364 -56.7165 42.1103 -1339.9649 -1280.0139 -419.5228 -30.5674 -13.4623 -9.1271