Gaussian 16 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 (5D, 7F) def2SVP 148.11710000000002 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1067,-.0094,-.589;-1.5323,-1.3882,-.171;-2.7351,-.8058,-.7816;-3.6911,.0036,.0458;-2.83,.83,1.0099;-1.5516,1.1953,.2468;-.8572,.1416,-1.6414;-1.5394,-1.5789,.9094;-1.0316,-2.1925,-.7194;-2.9898,-1.0796,-1.8077;-4.4209,-.6218,.5926;-4.2737,.6663,-.6146;-2.5734,.2282,1.8963;-3.355,1.7206,1.3856;-1.7492,2.0372,-.4362;-.763,1.5292,.936;.934,.0014,-.2581;1.6478,1.0846,-.6805;1.4862,-.9798,.5155;3.002,1.2113,-.0291;1.3575,1.7088,-1.532;.9493,-1.6796,1.1582;3.6422,-.184,-.0475;2.9192,1.5624,1.0153;3.6614,1.9149,-.5587;3.8412,-.4769,-1.0943;4.5957,-.2024,.5007;2.8295,-1.1788,.5553; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9649576.1.houk_pod_smp.q/Gau-7534.inp" -scrdir="/work/9649576.1.houk_pod_smp.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 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 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 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=10,26=3,42=25,44=3,45=2/23(-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 F-TS-cyclohexadiene-O-1-fo_tight_redo_irc 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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. -10.30096 -10.29845 -10.29803 -10.29412 -10.29381 -10.28999 -10.27440 -1.15060 -0.95827 -0.89019 -0.85470 -0.84683 -0.80552 -0.72496 -0.71681 -0.70656 -0.64780 -0.63056 -0.60950 -0.59534 -0.58134 -0.55392 -0.54853 -0.51882 -0.50972 -0.50481 -0.49869 -0.48170 -0.46913 -0.46078 -0.45011 -0.43451 -0.42141 -0.41910 -0.40647 -0.40560 -0.39384 -0.33264 -0.31935 -0.22931 0.01977 0.13018 0.13858 0.14442 0.15981 0.16840 0.17733 0.18159 0.19139 0.19758 0.20721 0.20767 0.21782 0.22342 0.22712 0.23539 0.23853 0.24996 0.25742 0.26469 0.28089 0.29824 0.30820 0.32374 0.34193 0.34957 0.37200 0.38023 0.39470 0.44180 0.45922 0.47928 0.49765 0.51285 0.52798 0.53409 0.54217 0.55495 0.56878 0.57640 0.58703 0.61027 0.61268 0.62116 0.63793 0.64247 0.66480 0.67304 0.69177 0.70256 0.70891 0.71188 0.71329 0.71941 0.73268 0.73634 0.73774 0.74817 0.75685 0.75908 0.76522 0.76907 0.77217 0.77728 0.78269 0.78480 0.79130 0.80064 0.80435 0.81016 0.82156 0.82270 0.83252 0.84496 0.87171 0.88128 0.90319 0.92119 0.92212 0.96173 0.98508 1.01123 1.03115 1.05767 1.07766 1.10859 1.14560 1.17631 1.20389 1.22808 1.25221 1.26425 1.29207 1.33597 1.37269 1.38981 1.41249 1.41645 1.45696 1.49790 1.52208 1.53761 1.54333 1.57823 1.61995 1.62387 1.64890 1.65821 1.67876 1.71551 1.74059 1.76453 1.77223 1.78347 1.79544 1.79895 1.81140 1.81726 1.83954 1.84673 1.85614 1.87548 1.87881 1.88448 1.89744 1.90519 1.91096 1.91600 1.92771 1.93210 1.94287 1.94595 1.95792 1.97946 1.98468 1.98511 2.00095 2.01505 2.03075 2.03756 2.05206 2.05671 2.07364 2.08886 2.10565 2.10906 2.13208 2.14128 2.15677 2.18811 2.20981 2.23551 2.26501 2.26926 2.28498 2.29567 2.33665 2.35202 2.37429 2.37771 2.40756 2.40908 2.44034 2.44388 2.48529 2.50810 2.51584 2.53866 2.55414 2.57291 2.62563 2.63270 2.64427 2.64614 2.70775 2.72734 2.73941 2.75945 2.77161 2.83641 2.86960 2.87924 2.89786 2.91967 2.92749 2.93022 2.96804 2.97515 2.99496 3.01463 3.03275 3.06964 3.07930 3.10236 3.12416 3.15119 3.16400 3.17455 3.18303 3.27489 3.27979 3.56444 3.63673 -19.27510 -10.34478 -10.33193 -10.32254 -10.30687 -10.30421 -10.29933 -10.29764 -10.29429 -10.29412 -10.28460 -10.28373 -1.14553 -0.96401 -0.88773 -0.85555 -0.84661 -0.80776 -0.72678 -0.71448 -0.70072 -0.65346 -0.63468 -0.60569 -0.59734 -0.58007 -0.55278 -0.54896 -0.51854 -0.51240 -0.50652 -0.49506 -0.48241 -0.46352 -0.46268 -0.45211 -0.43082 -0.42242 -0.41420 -0.40810 -0.40765 -0.39165 -0.34811 -0.31718 -0.22781 0.02055 0.12976 0.14167 0.14576 0.15743 0.16882 0.17625 0.18256 0.19107 0.19471 0.20667 0.20812 0.21808 0.22202 0.22730 0.23609 0.23878 0.24834 0.25791 0.26535 0.27978 0.29966 0.30779 0.32378 0.33786 0.35174 0.37008 0.37785 0.39441 0.44262 0.45904 0.47889 0.49639 0.51480 0.52663 0.53270 0.54586 0.55525 0.57189 0.57706 0.58469 0.60265 0.61672 0.62022 0.63479 0.65015 0.66484 0.67018 0.69054 0.70068 0.70707 0.70950 0.71420 0.71901 0.73273 0.73710 0.73810 0.74757 0.75899 0.76047 0.76385 0.77009 0.77225 0.77667 0.78092 0.78388 0.79090 0.80053 0.80266 0.81107 0.82099 0.82333 0.83164 0.84369 0.87198 0.88215 0.89846 0.91778 0.92036 0.96181 0.98396 1.01043 1.03160 1.05831 1.07420 1.10925 1.14426 1.17815 1.20246 1.22826 1.24891 1.26073 1.29287 1.33652 1.37564 1.38941 1.41183 1.41443 1.45883 1.49729 1.52150 1.53708 1.54476 1.57699 1.61740 1.62821 1.64979 1.65458 1.67699 1.71511 1.73957 1.76155 1.77185 1.78253 1.79319 1.79824 1.81222 1.82092 1.84004 1.84620 1.85373 1.87475 1.87710 1.88196 1.89907 1.90332 1.91051 1.91753 1.92647 1.93412 1.94218 1.94556 1.95740 1.98060 1.98350 1.98584 2.00067 2.01513 2.03093 2.03826 2.05056 2.06009 2.07396 2.08750 2.10405 2.11498 2.13665 2.14278 2.15563 2.18596 2.21116 2.22981 2.26543 2.27108 2.28829 2.29562 2.33374 2.35556 2.37260 2.37470 2.40356 2.41012 2.43690 2.44552 2.48091 2.50597 2.51446 2.53652 2.55358 2.57238 2.62587 2.63220 2.64327 2.64818 2.70677 2.72759 2.73842 2.75690 2.77000 2.83537 2.86885 2.87768 2.89844 2.91986 2.92691 2.93080 2.97182 2.97536 2.99429 3.01183 3.03103 3.07129 3.07781 3.10390 3.12342 3.15702 3.16336 3.17407 3.18310 3.27208 3.28323 3.56540 3.63859 -0.7339 0.9134 -0.3638 1.2269 -69.3566 -74.6510 -72.5346 3.5130 -1.4647 -0.3608 2.8241 -2.4703 -0.3539 3.5130 -1.4647 -0.3608 31.3461 -2.0640 0.8703 -1.4812 16.3583 -4.6080 0.3819 -1.9454 -0.5059 1.6852 -2735.5217 -518.7959 -263.0439 12.8476 -9.2749 -10.7806 -5.5592 10.6506 -2.9825 -580.0663 -516.0751 -123.3328 5.0671 -4.7576 2.7304 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7468,.0946,-.4976;-1.5014,-1.2411,-.3277;-2.9426,-1.0483,-.6808;-3.6959,.0509,-.0018;-2.7792,.8165,.955;-1.4665,1.241,.2851;-.8207,.3336,-1.5678;-1.4084,-1.5901,.7216;-1.0354,-2.0167,-.9532;-3.4084,-1.6292,-1.4793;-4.5739,-.3464,.5451;-4.1199,.7461,-.7552;-2.5537,.1767,1.8244;-3.2932,1.7029,1.3571;-1.6707,2.0767,-.404;-.7861,1.6408,1.0512;.7504,.0563,-.2134;1.5331,1.1514,-.5856;1.3633,-1.0035,.4438;2.9563,1.2099,-.1257;1.0885,1.998,-1.1148;.833,-1.8499,.8635;3.5269,-.2001,-.0733;3.0209,1.6728,.8793;3.5804,1.826,-.7931;3.6474,-.5885,-1.1018;4.5051,-.2326,.4249;2.6933,-1.0931,.6485; 0.000000 1.543547 0.000000 2.482287 1.496302 0.000000 2.990847 2.567301 1.495529 0.000000 2.600395 2.740720 2.485942 1.530339 0.000000 1.563617 2.556880 2.890190 2.543470 1.533723 0.000000 1.098985 2.116813 2.683125 3.286182 3.230061 2.161857 0.000000 2.182365 1.109754 2.148086 2.906712 2.779450 2.865184 3.047538 0.000000 2.179118 1.100029 2.156275 3.501178 3.835239 3.511705 2.438786 1.768130 0.000000 3.319538 2.261240 1.091774 2.255738 3.507565 3.888758 3.249072 2.974149 2.461245 0.000000 3.991078 3.316959 2.157903 1.108082 2.177390 3.499085 4.360423 3.405631 4.189967 2.665062 0.000000 3.445139 3.314811 2.147386 1.109328 2.174202 2.892788 3.422784 3.871837 4.145627 2.583124 1.757937 0.000000 2.943426 2.783715 2.815685 2.157688 1.102748 2.164322 3.812473 2.376904 3.851204 3.860898 2.447705 3.071080 0.000000 3.537078 3.836139 3.441664 2.176703 1.100731 2.167823 4.067325 3.847112 4.926524 4.377382 2.549314 2.461876 1.759090 0.000000 2.188826 3.322948 3.385252 2.892573 2.159567 1.102240 2.261666 3.844635 4.178622 4.231922 3.898781 2.809374 3.058653 2.423567 0.000000 2.188787 3.273810 3.857621 3.478974 2.158956 1.099739 2.927209 3.306702 4.178111 4.896114 4.307183 3.895851 2.421909 2.526435 1.757850 0.000000 1.524347 2.601316 3.882896 4.451306 3.794877 2.562512 2.092684 2.871450 2.834352 4.662428 5.393069 4.948648 3.883855 4.639865 3.159101 2.543723 0.000000 2.514443 3.872883 4.988019 5.375374 4.591506 3.124682 2.678381 4.228190 4.095061 5.740089 6.388857 5.670095 4.843619 5.231788 3.339684 2.880521 1.396644 0.000000 2.558233 2.976306 4.450610 5.187099 4.553497 3.615343 3.256379 2.846698 2.955007 5.182522 5.974311 5.879157 4.317678 5.462780 4.405857 3.461376 1.389524 2.394237 0.000000 3.885221 5.091149 6.340772 6.753566 5.849704 4.441909 4.136787 5.254425 5.199015 7.099417 7.718545 7.119308 5.935571 6.441902 4.715710 3.946703 2.490941 1.496805 2.785919 0.000000 2.715193 4.221318 5.071399 5.284045 4.543112 3.010148 2.573046 4.741540 4.544814 5.788928 6.349403 5.368896 5.022201 5.039572 2.850430 2.886802 2.167332 1.092889 3.393239 2.255651 0.000000 2.851221 2.690541 4.157235 4.987240 4.490672 3.895626 3.662422 2.260828 2.611336 4.850378 5.621037 5.821552 4.062084 5.467325 4.826302 3.852480 2.190936 3.405647 1.083443 3.853565 4.334276 0.000000 4.304802 5.141282 6.553151 7.227547 6.469815 5.209537 4.628157 5.188596 4.988898 7.219215 8.125704 7.735286 6.381055 7.223700 5.684063 4.822424 2.791892 2.462620 2.365181 1.522051 3.444173 3.294988 0.000000 4.310655 5.513517 6.738099 6.965794 5.863470 4.547059 4.747552 5.503621 5.781349 7.602717 7.865700 7.383891 5.848727 6.332214 4.880700 3.811030 2.993729 2.152073 3.178006 1.108388 2.795802 4.146890 2.161333 0.000000 4.670064 5.953903 7.129145 7.531404 6.672325 5.193810 4.711377 6.233183 6.008156 7.826383 8.544166 7.775809 6.870159 7.203129 5.271488 4.743656 3.387793 2.165538 3.801520 1.102001 2.518448 4.879061 2.150831 1.770168 0.000000 4.487833 5.247472 6.619500 7.452740 6.892475 5.605585 4.586014 5.467124 4.898041 7.142100 8.388147 7.888803 6.899462 7.711620 5.989390 5.409365 3.098053 2.786440 2.788931 2.159813 3.638457 3.657125 1.105907 3.070948 2.435107 0.000000 5.342279 6.136912 7.573408 8.216967 7.378521 6.152256 5.714455 6.074544 5.981583 8.258261 9.080468 8.760203 7.207830 8.088772 6.645310 5.647869 3.819524 3.430650 3.235019 2.186963 4.361104 4.036400 1.098219 2.457575 2.564431 1.786892 0.000000 3.815523 4.309368 5.790755 6.523301 5.804207 4.783677 4.392635 4.132348 4.161959 6.484219 7.306171 7.195332 5.525073 6.645129 5.495415 4.443230 2.416379 2.811935 1.348624 2.443863 3.903783 2.019874 1.418926 2.794715 3.374334 2.056300 2.018156 0.000000 2.3881566 0.4887453 0.4441962 Grimme-D2 -0.0198459163 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 28 MxSgA2= 28. 0 forward 148.11710000000002 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1067,-.0094,-.589;-1.5323,-1.3882,-.171;-2.7351,-.8058,-.7816;-3.6911,.0036,.0458;-2.83,.83,1.0099;-1.5516,1.1953,.2468;-.8572,.1416,-1.6414;-1.5394,-1.5789,.9094;-1.0316,-2.1925,-.7194;-2.9898,-1.0796,-1.8077;-4.4209,-.6218,.5926;-4.2737,.6663,-.6146;-2.5734,.2282,1.8963;-3.355,1.7206,1.3856;-1.7492,2.0372,-.4362;-.763,1.5292,.936;.934,.0014,-.2581;1.6478,1.0846,-.6805;1.4862,-.9798,.5155;3.002,1.2113,-.0291;1.3575,1.7088,-1.532;.9493,-1.6796,1.1582;3.6422,-.184,-.0475;2.9192,1.5624,1.0153;3.6614,1.9149,-.5587;3.8412,-.4769,-1.0943;4.5957,-.2024,.5007;2.8295,-1.1788,.5553; 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1067,-.0094,-.589;-1.5323,-1.3882,-.171;-2.7351,-.8059,-.7816;-3.6911,.0036,.0458;-2.83,.83,1.0099;-1.5516,1.1953,.2468;-.8572,.1416,-1.6414;-1.5394,-1.5789,.9094;-1.0316,-2.1924,-.7194;-2.9898,-1.0796,-1.8077;-4.4209,-.6218,.5926;-4.2737,.6663,-.6145;-2.5734,.2282,1.8963;-3.355,1.7206,1.3856;-1.7492,2.0372,-.4362;-.763,1.5292,.936;.934,.0014,-.2581;1.6478,1.0846,-.6805;1.4862,-.9798,.5155;3.002,1.2113,-.0291;1.3575,1.7088,-1.532;.9493,-1.6796,1.1582;3.6422,-.184,-.0475;2.9192,1.5624,1.0153;3.6614,1.9149,-.5587;3.8412,-.4769,-1.0943;4.5957,-.2024,.5007;2.8295,-1.1788,.5553; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198451578 1 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1772,.0105,-.5972;-1.5677,-1.3708,-.1672;-2.7607,-.7742,-.7824;-3.7282,.0256,.0463;-2.8681,.8527,1.0106;-1.5896,1.217,.2468;-.8722,.1613,-1.6356;-1.5751,-1.5607,.9128;-1.066,-2.1724,-.7177;-3.0232,-1.059,-1.8041;-4.4569,-.6018,.5909;-4.3102,.6881,-.6149;-2.6112,.2506,1.8967;-3.393,1.7431,1.387;-1.7857,2.0605,-.4349;-.7975,1.5468,.9348;.9109,.0227,-.2572;1.61,1.1071,-.6805;1.4495,-.9573,.5168;2.9642,1.2348,-.0273;1.3264,1.7202,-1.5427;.912,-1.6486,1.1681;3.6043,-.1618,-.0475;2.8831,1.5854,1.0169;3.6231,1.9379,-.5582;3.8037,-.4536,-1.0945;4.5575,-.1799,.5011;2.7927,-1.1582,.5538; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198457219 2 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2099,.0082,-.6055;-1.5652,-1.3755,-.1631;-2.7492,-.7645,-.7835;-3.7277,.0253,.0469;-2.8687,.8533,1.0115;-1.5901,1.2163,.2469;-.8506,.1579,-1.6274;-1.5737,-1.5651,.9165;-1.0631,-2.1746,-.7161;-3.0198,-1.0611,-1.8002;-4.4554,-.6042,.5892;-4.3091,.6877,-.615;-2.6115,.2508,1.8974;-3.3937,1.7434,1.3884;-1.7845,2.0618,-.4333;-.7941,1.5412,.9332;.9254,.0219,-.2564;1.6099,1.1074,-.6804;1.4505,-.9569,.5183;2.9639,1.2362,-.0252;1.3334,1.7084,-1.5539;.9123,-1.6388,1.1788;3.6039,-.1617,-.0475;2.8845,1.5864,1.0188;3.6224,1.9388,-.5574;3.8038,-.4524,-1.0946;4.5567,-.1797,.5015;2.7934,-1.16,.5521; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198477874 3 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2424,.0059,-.6144;-1.5623,-1.3801,-.1586;-2.7385,-.7544,-.7852;-3.7271,.025,.0475;-2.8694,.8541,1.0126;-1.5909,1.2154,.247;-.8322,.1532,-1.6165;-1.5727,-1.5693,.9207;-1.06,-2.1767,-.7145;-3.0172,-1.064,-1.7961;-4.4536,-.6073,.587;-4.3082,.6873,-.6149;-2.6119,.2513,1.8983;-3.3946,1.7439,1.3898;-1.7832,2.0635,-.431;-.7899,1.5334,.9306;.9396,.0211,-.2558;1.6101,1.1077,-.6806;1.452,-.9564,.5202;2.9637,1.2379,-.0229;1.3415,1.6954,-1.5658;.9127,-1.6277,1.1906;3.6036,-.1614,-.0474;2.8858,1.5877,1.0209;3.622,1.9399,-.5562;3.8038,-.4509,-1.0947;4.5559,-.1795,.5021;2.7942,-1.1622,.5502; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198506573 4 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2746,.0036,-.6236;-1.5594,-1.3846,-.1538;-2.7286,-.7443,-.7873;-3.7264,.0247,.0482;-2.8704,.8551,1.0139;-1.5924,1.2143,.2471;-.817,.1476,-1.6049;-1.5721,-1.5729,.9253;-1.0569,-2.1783,-.7128;-3.0155,-1.0674,-1.7918;-4.4513,-.6114,.5844;-4.3077,.6869,-.6144;-2.6124,.2521,1.8994;-3.396,1.7445,1.3913;-1.7819,2.0657,-.4279;-.7851,1.5232,.9271;.9538,.0202,-.2553;1.611,1.1081,-.6812;1.454,-.9557,.5226;2.9636,1.2399,-.0202;1.3507,1.6812,-1.5785;.9134,-1.6152,1.2036;3.6032,-.161,-.0473;2.8868,1.5892,1.0235;3.622,1.9411,-.5544;3.8039,-.4487,-1.0949;4.5551,-.1794,.5028;2.7952,-1.1649,.5479; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198536140 5 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3063,.0017,-.6333;-1.557,-1.3888,-.1487;-2.72,-.7346,-.7898;-3.7258,.0244,.049;-2.8717,.8562,1.0156;-1.5945,1.2127,.2469;-.8055,.1415,-1.5932;-1.572,-1.5755,.9304;-1.0536,-2.1795,-.7107;-3.015,-1.0713,-1.7875;-4.4485,-.6165,.5814;-4.3078,.6864,-.6134;-2.6133,.2532,1.9011;-3.398,1.7453,1.3927;-1.7804,2.0688,-.4235;-.7795,1.5098,.9226;.968,.0192,-.2552;1.6127,1.1086,-.6822;1.4567,-.9547,.5258;2.9638,1.2422,-.017;1.3615,1.6658,-1.5923;.9146,-1.601,1.2182;3.6029,-.1604,-.0471;2.8873,1.591,1.0266;3.6227,1.9427,-.5515;3.8041,-.4457,-1.0951;4.5543,-.1794,.5037;2.7967,-1.1682,.5453; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198549726 6 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3368,.0006,-.6435;-1.5553,-1.3923,-.1435;-2.7139,-.7259,-.7928;-3.7253,.0241,.0499;-2.8734,.8575,1.0179;-1.5975,1.2107,.2465;-.7984,.1354,-1.5824;-1.5727,-1.5762,.9358;-1.05,-2.18,-.7077;-3.0162,-1.0755,-1.7836;-4.4454,-.6227,.578;-4.3087,.686,-.6116;-2.6147,.2548,1.9034;-3.4008,1.7462,1.3941;-1.7788,2.0729,-.4176;-.7732,1.4927,.9169;.9832,.0179,-.2554;1.6154,1.1089,-.6838;1.4603,-.953,.53;2.9642,1.245,-.013;1.3753,1.6478,-1.6082;.9167,-1.5838,1.2356;3.6029,-.1595,-.0467;2.8872,1.593,1.0305;3.6243,1.9448,-.5471;3.8045,-.4413,-1.0954;4.5538,-.1796,.5047;2.7987,-1.1725,.5419; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198514150 7 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3643,.0008,-.6538;-1.5551,-1.3941,-.1388;-2.7121,-.7198,-.796;-3.7257,.0236,.0511;-2.876,.8588,1.0206;-1.6016,1.2082,.2458;-.7956,.1301,-1.5741;-1.5746,-1.574,.9412;-1.0466,-2.1793,-.7033;-3.0207,-1.0808,-1.7805;-4.4425,-.6294,.575;-4.3112,.6855,-.6086;-2.6172,.257,1.9066;-3.4046,1.7474,1.3953;-1.7769,2.0786,-.4096;-.767,1.4716,.9105;.9999,.0164,-.256;1.6193,1.1085,-.6865;1.4649,-.95,.5354;2.9649,1.2485,-.0076;1.3938,1.6257,-1.6276;.9203,-1.5617,1.2576;3.6033,-.1583,-.046;2.886,1.5952,1.0359;3.6269,1.9478,-.5401;3.8055,-.4347,-1.0958;4.5537,-.18,.5061;2.8015,-1.1781,.5372; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198383977 8 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3864,.0025,-.6636;-1.5571,-1.3934,-.1352;-2.7159,-.7173,-.7992;-3.7278,.0228,.0528;-2.8794,.8597,1.0234;-1.6065,1.2055,.2447;-.7986,.1273,-1.5708;-1.578,-1.5674,.9456;-1.0447,-2.1773,-.6978;-3.0301,-1.0873,-1.7783;-4.4416,-.635,.5742;-4.3159,.685,-.6044;-2.6207,.2596,1.9105;-3.409,1.7487,1.3956;-1.7753,2.0849,-.4003;-.7629,1.4498,.9046;1.0179,.0146,-.2568;1.6251,1.107,-.6908;1.4708,-.9453,.5424;2.9661,1.2525,-.0007;1.416,1.6016,-1.6479;.9259,-1.5356,1.2824;3.6046,-.1565,-.0446;2.8825,1.597,1.0428;3.6308,1.9518,-.53;3.8079,-.4257,-1.096;4.5544,-.1807,.5085;2.8054,-1.1849,.5309; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198072486 9 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4059,.0047,-.6736;-1.5616,-1.3904,-.1332;-2.7235,-.7175,-.8014;-3.7324,.0215,.0555;-2.8839,.8599,1.0258;-1.6122,1.2028,.2432;-.808,.1284,-1.5752;-1.5823,-1.5555,.9488;-1.0467,-2.1752,-.6915;-3.0445,-1.0951,-1.7761;-4.4441,-.6381,.5774;-4.3235,.6839,-.599;-2.6254,.2623,1.9145;-3.4137,1.7501,1.3947;-1.7752,2.0908,-.3915;-.7623,1.4316,.9006;1.0336,.0132,-.258;1.6348,1.1056,-.6978;1.4791,-.9412,.5517;2.9688,1.2554,.006;1.4334,1.5901,-1.6581;.9332,-1.518,1.2992;3.6084,-.1543,-.0422;2.8736,1.5964,1.0496;3.6381,1.9565,-.5155;3.8133,-.4152,-1.0953;4.5576,-.1812,.5117;2.8112,-1.1917,.5247; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0197628445 10 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4171,.0079,-.6817;-1.5678,-1.3853,-.1335;-2.7361,-.7198,-.8027;-3.7395,.0201,.0588;-2.8892,.8595,1.0278;-1.6187,1.2005,.2416;-.8145,.1287,-1.5803;-1.5856,-1.5437,.9503;-1.0503,-2.1728,-.6864;-3.0596,-1.1037,-1.7727;-4.448,-.6428,.5812;-4.3336,.6824,-.5927;-2.6313,.2644,1.9183;-3.4192,1.7505,1.3949;-1.7751,2.0981,-.3806;-.7606,1.4087,.8953;1.0445,.0123,-.2589;1.6456,1.1037,-.7039;1.4884,-.9368,.5584;2.9726,1.2572,.0125;1.4602,1.5675,-1.6831;.9429,-1.4927,1.3256;3.6142,-.1522,-.0395;2.864,1.5933,1.0569;3.6468,1.9623,-.4971;3.8219,-.4042,-1.094;4.562,-.1816,.5167;2.8176,-1.1972,.5188; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0197153682 11 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4377,.0081,-.6915;-1.5732,-1.3821,-.1332;-2.7417,-.7186,-.8024;-3.7468,.0182,.0625;-2.8942,.8591,1.0283;-1.6236,1.1985,.2401;-.8421,.1348,-1.5922;-1.5887,-1.5278,.9509;-1.0593,-2.1722,-.6835;-3.0781,-1.1116,-1.768;-4.4545,-.6412,.5906;-4.3457,.6796,-.5863;-2.6366,.266,1.9201;-3.4232,1.7515,1.3925;-1.778,2.0996,-.3772;-.7675,1.4041,.8954;1.0571,.0123,-.2599;1.6567,1.0987,-.7108;1.4969,-.9318,.5652;2.9772,1.2577,.0176;1.4663,1.5764,-1.6718;.9541,-1.4924,1.3237;3.6218,-.1505,-.036;2.8532,1.5866,1.0621;3.6564,1.9667,-.4803;3.835,-.3982,-1.0903;4.568,-.1805,.5235;2.8248,-1.2008,.5145; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0196549180 12 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4432,.012,-.698;-1.5803,-1.3765,-.1356;-2.7594,-.7236,-.8012;-3.756,.0167,.067;-2.9001,.859,1.0291;-1.6312,1.1969,.2369;-.8432,.1364,-1.6021;-1.5887,-1.5146,.9509;-1.0678,-2.172,-.6806;-3.0938,-1.1179,-1.7627;-4.4593,-.6449,.599;-4.36,.6761,-.5788;-2.6428,.2687,1.9228;-3.4288,1.7527,1.3917;-1.782,2.105,-.3709;-.7676,1.3869,.8893;1.0632,.0114,-.2606;1.6685,1.097,-.7151;1.5071,-.9287,.5681;2.9829,1.2577,.0229;1.4885,1.5646,-1.6908;.9655,-1.4769,1.3422;3.6309,-.1489,-.0324;2.8455,1.5784,1.0689;3.6666,1.9729,-.46;3.8533,-.3912,-1.0859;4.5732,-.1783,.5341;2.8324,-1.2037,.51; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0196022326 13 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4613,.0119,-.7064;-1.5871,-1.3734,-.1372;-2.7673,-.7209,-.8002;-3.7662,.0148,.0721;-2.9069,.8588,1.03;-1.6385,1.1954,.2345;-.8623,.1374,-1.6076;-1.588,-1.511,.9483;-1.0766,-2.169,-.6839;-3.1083,-1.1254,-1.7577;-4.4655,-.6488,.6059;-4.372,.6734,-.5727;-2.6468,.2696,1.9236;-3.4334,1.7533,1.3932;-1.7862,2.1068,-.3685;-.7722,1.3792,.884;1.0731,.0119,-.2619;1.6805,1.0918,-.7198;1.5164,-.9244,.572;2.9894,1.2575,.0284;1.5062,1.5534,-1.6989;.9762,-1.4669,1.3494;3.6412,-.1471,-.0278;2.8445,1.5747,1.0731;3.6723,1.9756,-.4498;3.8686,-.3868,-1.0808;4.5795,-.1769,.5444;2.8406,-1.2057,.5058; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0195355564 14 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4714,.0153,-.712;-1.5952,-1.3695,-.1407;-2.7838,-.7253,-.7985;-3.7763,.0133,.0768;-2.9138,.8587,1.0308;-1.6471,1.1948,.2311;-.873,.141,-1.6156;-1.5899,-1.5032,.9463;-1.0863,-2.1665,-.687;-3.1248,-1.1279,-1.7544;-4.4722,-.6507,.6146;-4.3866,.6705,-.5653;-2.6513,.271,1.9246;-3.439,1.754,1.394;-1.7942,2.1095,-.3674;-.7781,1.3735,.8796;1.0802,.0111,-.2626;1.6944,1.0883,-.7244;1.5267,-.9218,.5742;2.9978,1.2572,.032;1.519,1.5548,-1.6968;.9869,-1.4641,1.3519;3.6523,-.1456,-.0228;2.8426,1.5717,1.0767;3.6829,1.9785,-.4391;3.8874,-.3824,-1.0748;4.587,-.1749,.5556;2.8495,-1.2069,.503; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0194669060 15 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4872,.0151,-.719;-1.603,-1.3676,-.1432;-2.7929,-.7224,-.7976;-3.7867,.0113,.0825;-2.9209,.8587,1.0318;-1.6563,1.1943,.2279;-.8902,.143,-1.6213;-1.5924,-1.4971,.9437;-1.0973,-2.1658,-.6903;-3.1455,-1.1367,-1.7483;-4.4785,-.6533,.6249;-4.4019,.6665,-.557;-2.6561,.2726,1.9259;-3.4453,1.7545,1.3948;-1.8045,2.1099,-.368;-.7847,1.3703,.8725;1.0883,.0112,-.2644;1.7061,1.0849,-.726;1.5366,-.9198,.5748;3.0063,1.2569,.0353;1.5407,1.5439,-1.7103;.9985,-1.4618,1.3538;3.664,-.1443,-.0176;2.844,1.5683,1.0792;3.6928,1.9806,-.4296;3.9088,-.3799,-1.0675;4.594,-.1724,.5685;2.8583,-1.2074,.5008; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0194031350 16 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4987,.0176,-.7239;-1.6113,-1.3649,-.1468;-2.8085,-.7258,-.7958;-3.7967,.0098,.0877;-2.9279,.859,1.0329;-1.6659,1.1945,.2242;-.9027,.1447,-1.6282;-1.5945,-1.4951,.94;-1.107,-2.1635,-.6952;-3.1549,-1.1305,-1.7468;-4.4843,-.6568,.6331;-4.4158,.6635,-.5493;-2.6598,.2741,1.9269;-3.4514,1.755,1.3969;-1.8148,2.1127,-.3687;-.7901,1.3668,.8662;1.0964,.0108,-.266;1.7198,1.081,-.7303;1.546,-.9186,.5754;3.0155,1.2569,.0384;1.551,1.546,-1.7035;1.0071,-1.4583,1.3579;3.6755,-.1428,-.0123;2.8473,1.5676,1.0818;3.702,1.9824,-.4232;3.9275,-.3771,-1.0607;4.6011,-.1703,.5807;2.8674,-1.2079,.4992; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0193282353 17 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.512,.0185,-.7289;-1.62,-1.3634,-.1501;-2.8193,-.7243,-.7951;-3.8067,.0079,.0934;-2.9349,.8591,1.0339;-1.6756,1.1949,.2204;-.9199,.1471,-1.6351;-1.5983,-1.491,.9371;-1.1186,-2.1622,-.7003;-3.1826,-1.1468,-1.7405;-4.49,-.6598,.643;-4.4317,.6596,-.5402;-2.6635,.2759,1.928;-3.458,1.7553,1.3981;-1.8275,2.1128,-.3714;-.7984,1.3676,.8587;1.1041,.0099,-.2675;1.7316,1.0794,-.731;1.5557,-.9174,.575;3.0249,1.2567,.0404;1.5707,1.5394,-1.715;1.0181,-1.4641,1.3483;3.6872,-.1418,-.0067;2.8513,1.5665,1.083;3.7133,1.9835,-.417;3.9486,-.3757,-1.0529;4.6082,-.1678,.5936;2.8765,-1.2081,.4985; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0192657843 18 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5263,.0194,-.7346;-1.6281,-1.3618,-.1534;-2.8322,-.7254,-.7932;-3.8167,.0059,.0992;-2.9418,.8594,1.0353;-1.6857,1.1955,.2164;-.9313,.149,-1.6401;-1.6018,-1.4886,.9337;-1.1282,-2.1611,-.7046;-3.1871,-1.1335,-1.7393;-4.4958,-.6624,.6526;-4.4451,.6561,-.5323;-2.6664,.2774,1.9289;-3.4641,1.7556,1.4004;-1.8401,2.1137,-.3744;-.8047,1.3675,.8507;1.1131,.0102,-.2703;1.744,1.0758,-.7336;1.5649,-.918,.5732;3.0345,1.2568,.0432;1.5836,1.538,-1.712;1.0253,-1.4598,1.3551;3.6987,-.1405,-.0011;2.8565,1.5671,1.0848;3.7225,1.9844,-.4129;3.9667,-.3742,-1.0455;4.6155,-.1657,.6053;2.8856,-1.2081,.4982; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0191912442 19 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5363,.0215,-.7378;-1.6376,-1.36,-.1572;-2.8455,-.726,-.7925;-3.8265,.0042,.1047;-2.949,.8595,1.0365;-1.6962,1.1966,.2124;-.9489,.1504,-1.6462;-1.6059,-1.4879,.9297;-1.1392,-2.1588,-.7105;-3.2134,-1.1487,-1.7345;-4.5008,-.6673,.6611;-4.4606,.6526,-.5231;-2.6695,.2789,1.9298;-3.4711,1.7554,1.403;-1.8533,2.116,-.3767;-.8116,1.3669,.8431;1.1202,.0087,-.2725;1.7571,1.0742,-.7357;1.5742,-.9172,.5726;3.0445,1.2569,.0452;1.5993,1.5362,-1.7151;1.0349,-1.4634,1.3473;3.7103,-.1394,.0046;2.8624,1.5678,1.0861;3.7336,1.9853,-.4084;3.9859,-.3724,-1.038;4.6229,-.1636,.6174;2.8951,-1.2083,.4981; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0191251784 20 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5529,.0217,-.7434;-1.6459,-1.359,-.1601;-2.8568,-.7258,-.791;-3.8363,.0021,.1107;-2.9557,.8597,1.0378;-1.7064,1.1976,.2083;-.9533,.1523,-1.6492;-1.6106,-1.4858,.9268;-1.1495,-2.1575,-.7154;-3.2218,-1.1393,-1.7325;-4.5069,-.6688,.6712;-4.474,.6491,-.5148;-2.6718,.2802,1.9304;-3.477,1.7556,1.4051;-1.8678,2.1148,-.3818;-.8211,1.3723,.8349;1.1304,.0086,-.2753;1.7684,1.0719,-.7364;1.5836,-.9177,.5701;3.0542,1.2571,.0473;1.6153,1.5322,-1.7195;1.0426,-1.4679,1.3409;3.7216,-.1385,.0103;2.8685,1.5687,1.0871;3.7434,1.9856,-.4056;4.0034,-.3723,-1.0304;4.6306,-.1616,.6284;2.9042,-1.208,.4989; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0190507962 21 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5595,.0237,-.7461;-1.6555,-1.3574,-.1637;-2.8694,-.7263,-.79;-3.8454,.0003,.1162;-2.9628,.8598,1.0393;-1.7175,1.1988,.2042;-.9904,.1545,-1.6576;-1.6165,-1.4831,.9234;-1.1606,-2.1567,-.7196;-3.2434,-1.1474,-1.7287;-4.5104,-.6742,.6805;-4.4904,.6447,-.5047;-2.675,.2817,1.9316;-3.4847,1.7549,1.4081;-1.8842,2.1161,-.3852;-.8272,1.3733,.826;1.1365,.0075,-.2799;1.7819,1.0701,-.7389;1.5923,-.919,.5673;3.064,1.2571,.0495;1.63,1.5341,-1.7171;1.0499,-1.4638,1.3478;3.7328,-.1374,.0162;2.8746,1.5691,1.0888;3.7553,1.9864,-.3998;4.0242,-.3708,-1.0221;4.6372,-.1592,.6417;2.9132,-1.2076,.4997; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0189879739 22 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5771,.0242,-.7513;-1.6627,-1.3562,-.1667;-2.8804,-.726,-.7891;-3.8541,-.002,.1222;-2.9683,.86,1.0405;-1.7265,1.2005,.2;-.9758,.1552,-1.662;-1.6196,-1.4839,.9196;-1.1711,-2.1547,-.7261;-3.2602,-1.1512,-1.7234;-4.5137,-.6782,.6903;-4.5047,.6405,-.4951;-2.6761,.2831,1.9321;-3.4901,1.7545,1.4107;-1.898,2.1175,-.3888;-.8345,1.3769,.8181;1.1464,.0068,-.2817;1.7924,1.0681,-.7403;1.6004,-.9173,.5664;3.073,1.257,.0516;1.6444,1.533,-1.7194;1.0586,-1.47,1.3328;3.7434,-.1366,.0218;2.8804,1.5694,1.09;3.7647,1.9863,-.3965;4.0428,-.3705,-1.014;4.6432,-.157,.6541;2.9213,-1.208,.4997; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0189223332 23 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.584,.0257,-.7546;-1.6715,-1.3552,-.1699;-2.8928,-.7278,-.7864;-3.8633,-.0041,.1284;-2.9747,.8603,1.0418;-1.7375,1.202,.195;-1.0123,.1581,-1.6674;-1.6237,-1.4825,.9165;-1.1815,-2.1533,-.7316;-3.2671,-1.1401,-1.7227;-4.5187,-.6803,.7011;-4.518,.6363,-.4859;-2.6767,.2848,1.9324;-3.4958,1.7547,1.4135;-1.9148,2.1155,-.3966;-.8445,1.386,.8083;1.154,.0062,-.2868;1.8041,1.0678,-.7409;1.6088,-.9194,.5622;3.0822,1.2574,.0538;1.6629,1.5266,-1.7293;1.0634,-1.4807,1.3212;3.7537,-.1358,.0284;2.8871,1.5714,1.0912;3.7744,1.986,-.3941;4.0596,-.3707,-1.0049;4.6495,-.1551,.6661;2.9298,-1.2075,.5015; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0188556591 24 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5992,.0263,-.7582;-1.6794,-1.3541,-.173;-2.9019,-.725,-.7865;-3.8716,-.0064,.1347;-2.9807,.8602,1.0437;-1.7482,1.2038,.1907;-1.0141,.1584,-1.6727;-1.6283,-1.481,.9134;-1.1903,-2.1521,-.7355;-3.2918,-1.1549,-1.7175;-4.5218,-.6858,.7097;-4.5316,.6325,-.4759;-2.6778,.286,1.9335;-3.502,1.7538,1.417;-1.9308,2.1165,-.4008;-.8499,1.3876,.7981;1.1622,.0054,-.2902;1.8167,1.0645,-.7441;1.6168,-.9213,.5578;3.0915,1.2576,.0562;1.6728,1.5318,-1.719;1.0692,-1.4713,1.332;3.7643,-.1346,.0345;2.8906,1.5726,1.0925;3.785,1.9875,-.3886;4.0764,-.3688,-.9971;4.656,-.1535,.6778;2.9382,-1.207,.5027; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0187909713 25 forward 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6104,.0282,-.7632;-1.688,-1.3522,-.1761;-2.9166,-.7291,-.7841;-3.8803,-.0082,.1404;-2.9864,.8605,1.0449;-1.758,1.2056,.1862;-1.0334,.1601,-1.679;-1.6322,-1.4787,.91;-1.1993,-2.1499,-.7395;-3.301,-1.1498,-1.7147;-4.5263,-.6886,.7187;-4.5439,.6293,-.4675;-2.6784,.287,1.9334;-3.5076,1.7532,1.4205;-1.944,2.1197,-.4036;-.8563,1.3891,.7898;1.1714,.0041,-.2956;1.8284,1.0643,-.7444;1.6251,-.9194,.5577;3.1007,1.2574,.0592;1.691,1.5287,-1.7281;1.0776,-1.4793,1.3145;3.7747,-.1341,.0402;2.8966,1.5725,1.0945;3.7943,1.9877,-.3842;4.092,-.3678,-.9901;4.663,-.1524,.6879;2.947,-1.2078,.5033; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198477032 1 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1113,.015,-.5809;-1.5719,-1.3613,-.1748;-2.7847,-.7931,-.7809;-3.7292,.026,.0452;-2.867,.8516,1.009;-1.5888,1.218,.2466;-.9173,.1663,-1.6473;-1.5788,-1.5526,.9059;-1.0723,-2.1681,-.7211;-3.0315,-1.0559,-1.8114;-4.4601,-.5974,.5941;-4.3124,.689,-.6143;-2.6108,.2503,1.8957;-3.392,1.7425,1.3841;-1.7878,2.0583,-.4377;-.8036,1.5561,.9372;.8819,.0244,-.259;1.6105,1.1066,-.6807;1.4478,-.9579,.5142;2.9647,1.2321,-.0309;1.3135,1.7418,-1.5213;.9115,-1.6663,1.1482;3.605,-.1619,-.0475;2.8802,1.5838,1.0136;3.6245,1.9363,-.5594;3.8035,-.4558,-1.0943;4.5587,-.1805,.5003;2.7912,-1.155,.5568; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198509729 2 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0783,.0171,-.5729;-1.5736,-1.3562,-.1785;-2.7971,-.8025,-.7804;-3.7297,.0262,.0447;-2.8664,.8511,1.0082;-1.5884,1.2184,.2466;-.9387,.1681,-1.65;-1.5812,-1.5488,.9025;-1.0757,-2.166,-.723;-3.0364,-1.055,-1.8148;-4.4619,-.5951,.5958;-4.3136,.6894,-.6139;-2.6105,.2502,1.8952;-3.3914,1.7423,1.3826;-1.7888,2.0571,-.439;-.8065,1.5605,.9382;.8675,.0253,-.2599;1.6106,1.1062,-.6808;1.447,-.9581,.5129;2.9649,1.2309,-.0326;1.3075,1.7521,-1.5108;.9113,-1.6744,1.1387;3.6053,-.1619,-.0476;2.8787,1.5831,1.0119;3.625,1.9355,-.56;3.8035,-.457,-1.0941;4.5592,-.1808,.5;2.7903,-1.1535,.5581; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198561293 3 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0452,.0191,-.565;-1.5748,-1.3506,-.1823;-2.8097,-.8121,-.7801;-3.7303,.0263,.0442;-2.8658,.8505,1.0073;-1.5876,1.2186,.2465;-.9571,.1694,-1.6487;-1.584,-1.5456,.8991;-1.0796,-2.164,-.7248;-3.042,-1.0545,-1.8179;-4.464,-.5924,.5976;-4.3149,.69,-.6135;-2.6103,.2502,1.8948;-3.3907,1.7422,1.3808;-1.7895,2.0557,-.4405;-.8096,1.5656,.9397;.8533,.0264,-.2608;1.6104,1.1056,-.681;1.446,-.9583,.5116;2.9651,1.2296,-.0343;1.3017,1.7619,-1.5002;.9112,-1.6822,1.1294;3.6057,-.1619,-.0477;2.8774,1.5824,1.0103;3.6253,1.9347,-.5608;3.8034,-.4582,-1.0939;4.5596,-.1811,.4998;2.7893,-1.152,.5594; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198632704 4 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0121,.0209,-.5569;-1.5757,-1.3444,-.1862;-2.8223,-.8219,-.7797;-3.7311,.0264,.0439;-2.8651,.8498,1.0062;-1.5863,1.2187,.2466;-.9714,.1707,-1.6445;-1.587,-1.5429,.8952;-1.0839,-2.1621,-.7266;-3.0482,-1.0544,-1.821;-4.4666,-.5889,.5997;-4.3161,.6908,-.613;-2.6102,.2501,1.8943;-3.3897,1.7421,1.3788;-1.79,2.0539,-.4424;-.8129,1.572,.9419;.8394,.0275,-.2616;1.6097,1.1049,-.6812;1.4446,-.9583,.51;2.9651,1.2282,-.0359;1.296,1.7718,-1.4894;.9111,-1.6897,1.12;3.606,-.1618,-.0478;2.8761,1.5817,1.0086;3.625,1.9338,-.5619;3.8033,-.4596,-1.0936;4.5599,-.1814,.4997;2.788,-1.1503,.5605; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198729144 5 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9793,.0226,-.5488;-1.5762,-1.3377,-.1904;-2.8346,-.8321,-.7792;-3.7323,.0265,.0435;-2.8642,.8489,1.0048;-1.5842,1.2188,.2468;-.9805,.1725,-1.638;-1.5902,-1.5406,.8909;-1.0886,-2.1602,-.7283;-3.0546,-1.0544,-1.8241;-4.4695,-.5848,.602;-4.3173,.6917,-.6125;-2.6101,.25,1.8937;-3.3882,1.7421,1.3764;-1.7902,2.0514,-.4448;-.8168,1.5798,.9449;.8258,.0286,-.2621;1.6084,1.1039,-.6813;1.4427,-.9583,.5082;2.965,1.2267,-.0376;1.29,1.7819,-1.4782;.9109,-1.6973,1.1104;3.6064,-.1619,-.0479;2.8749,1.5809,1.0068;3.6243,1.9329,-.5634;3.8033,-.4612,-1.0933;4.56,-.1817,.4997;2.7863,-1.1484,.5617; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198854571 6 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9467,.0243,-.5404;-1.5764,-1.3305,-.1948;-2.8465,-.8427,-.7785;-3.7336,.0267,.0432;-2.8629,.8478,1.0032;-1.5814,1.2188,.2471;-.9839,.1749,-1.6297;-1.5935,-1.5385,.8861;-1.0934,-2.1581,-.7302;-3.0614,-1.0544,-1.8269;-4.473,-.5799,.6046;-4.3184,.6928,-.6122;-2.6101,.2497,1.893;-3.3863,1.7421,1.3736;-1.79,2.0481,-.4478;-.8211,1.5893,.9485;.8126,.0298,-.2622;1.6065,1.1027,-.6813;1.4403,-.9582,.5061;2.9646,1.225,-.0394;1.2838,1.7922,-1.4664;.9105,-1.705,1.1003;3.6067,-.162,-.0481;2.8738,1.5801,1.0048;3.6229,1.9319,-.5654;3.8034,-.4631,-1.0929;4.56,-.182,.4999;2.7844,-1.1462,.5628; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0199011473 7 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9148,.0259,-.5317;-1.5761,-1.3228,-.1995;-2.8581,-.8537,-.7775;-3.7352,.0267,.0429;-2.8614,.8464,1.0012;-1.5775,1.2188,.2476;-.9815,.1781,-1.62;-1.5966,-1.5366,.8808;-1.0982,-2.1556,-.7324;-3.0684,-1.0546,-1.8293;-4.477,-.5742,.6074;-4.3194,.694,-.6121;-2.6101,.2493,1.892;-3.3838,1.742,1.3702;-1.7893,2.044,-.4514;-.8258,1.6005,.9528;.8,.031,-.262;1.6039,1.1014,-.6812;1.4373,-.958,.5035;2.9639,1.2232,-.0414;1.2769,1.8028,-1.4539;.9098,-1.7129,1.0897;3.6068,-.1621,-.0483;2.8728,1.5792,1.0025;3.6209,1.9308,-.568;3.8036,-.4653,-1.0925;4.5598,-.1823,.5003;2.7819,-1.1437,.5639; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0199201208 8 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8837,.0276,-.5228;-1.5753,-1.3146,-.2045;-2.8693,-.8651,-.7761;-3.7371,.0268,.0426;-2.8594,.8448,.9987;-1.5727,1.2188,.2483;-.9731,.1825,-1.6096;-1.5994,-1.5346,.875;-1.1028,-2.1526,-.735;-3.0757,-1.0552,-1.8312;-4.4817,-.5675,.6105;-4.32,.6953,-.6125;-2.6101,.2486,1.8908;-3.3805,1.7419,1.3662;-1.788,2.0389,-.4558;-.8308,1.6132,.9575;.7885,.0322,-.261;1.6006,1.1,-.681;1.4337,-.9579,.5006;2.9628,1.2211,-.0436;1.269,1.8136,-1.4403;.9086,-1.7211,1.0781;3.6068,-.1624,-.0486;2.872,1.5782,1;3.6182,1.9295,-.5713;3.8038,-.468,-1.0919;4.5593,-.1827,.5009;2.7789,-1.1408,.5651; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0199424154 9 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.854,.0295,-.5136;-1.5739,-1.3059,-.21;-2.8802,-.8771,-.7743;-3.7393,.0268,.0423;-2.8567,.8429,.9957;-1.5665,1.2188,.2492;-.9589,.1883,-1.5987;-1.6015,-1.5325,.8685;-1.1068,-2.1487,-.7385;-3.0836,-1.0565,-1.8323;-4.4871,-.5598,.614;-4.3201,.6967,-.6134;-2.6099,.2477,1.8891;-3.3763,1.7416,1.3616;-1.7858,2.0328,-.4609;-.8357,1.6275,.9625;.7783,.0333,-.2592;1.5966,1.0985,-.6805;1.4295,-.958,.4972;2.9613,1.2189,-.0463;1.2597,1.8249,-1.4253;.9067,-1.7298,1.0653;3.6065,-.1628,-.0489;2.8713,1.5772,.9971;3.6145,1.928,-.5755;3.8041,-.4713,-1.0913;4.5582,-.1829,.5018;2.7751,-1.1375,.5663; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0199679167 10 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8265,.0317,-.5042;-1.5716,-1.2967,-.216;-2.891,-.8897,-.772;-3.7416,.0267,.0418;-2.8531,.8405,.992;-1.559,1.219,.2505;-.9397,.1959,-1.5877;-1.6024,-1.5302,.8613;-1.1096,-2.1435,-.7432;-3.0924,-1.0592,-1.8325;-4.4934,-.5505,.6178;-4.3195,.698,-.6151;-2.6094,.2463,1.8869;-3.3709,1.7413,1.3561;-1.7825,2.0257,-.4668;-.8402,1.6431,.9676;.7704,.0343,-.2561;1.5919,1.0972,-.6797;1.4248,-.9585,.4933;2.9592,1.2165,-.0497;1.2481,1.8367,-1.4084;.9037,-1.7392,1.0508;3.6056,-.1633,-.0493;2.8708,1.5764,.9934;3.61,1.9262,-.5809;3.8043,-.4754,-1.0904;4.5564,-.1831,.503;2.7705,-1.1337,.5677; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0199962834 11 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8023,.0346,-.495;-1.5684,-1.2871,-.2228;-2.9014,-.9031,-.7689;-3.7439,.0264,.0412;-2.8485,.8379,.9875;-1.5499,1.2194,.252;-.9168,.2056,-1.5773;-1.6009,-1.5278,.8532;-1.1104,-2.1364,-.7498;-3.1027,-1.0647,-1.8312;-4.5006,-.5395,.6221;-4.3177,.6994,-.618;-2.6082,.2445,1.8839;-3.364,1.7406,1.3499;-1.7776,2.018,-.4731;-.8436,1.6592,.9725;.7652,.0353,-.2515;1.5865,1.0963,-.6783;1.4198,-.9599,.4891;2.9564,1.2141,-.0539;1.2336,1.8491,-1.389;.8995,-1.7498,1.0342;3.6038,-.1641,-.0498;2.8708,1.5762,.9888;3.6046,1.9239,-.5881;3.8042,-.4807,-1.0892;4.5533,-.1831,.5047;2.765,-1.1295,.5696; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0200268254 12 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7828,.0385,-.4864;-1.5643,-1.2773,-.2304;-2.9115,-.9172,-.765;-3.7459,.0261,.0404;-2.8424,.835,.9821;-1.5395,1.2202,.2538;-.893,.2173,-1.5682;-1.596,-1.5257,.8442;-1.1084,-2.1269,-.759;-3.1151,-1.0748,-1.8277;-4.5083,-.5266,.6264;-4.3141,.7005,-.6225;-2.6058,.242,1.8799;-3.3557,1.7395,1.3435;-1.7707,2.011,-.4787;-.8451,1.6741,.9771;.7631,.0364,-.2451;1.5809,1.0962,-.676;1.4147,-.9626,.4848;2.9532,1.2119,-.0592;1.2159,1.8618,-1.3667;.894,-1.7618,1.0157;3.6008,-.1651,-.0505;2.8716,1.5772,.9828;3.5989,1.9209,-.5976;3.803,-.4874,-1.0878;4.5487,-.1828,.5066;2.7585,-1.1251,.5721; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0200583654 13 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7686,.0438,-.4795;-1.5594,-1.2681,-.2387;-2.9204,-.9317,-.7601;-3.7468,.0258,.0393;-2.835,.8321,.9762;-1.5284,1.2217,.2555;-.8714,.2303,-1.5615;-1.5867,-1.5251,.8343;-1.1029,-2.1149,-.7714;-3.1303,-1.0921,-1.8212;-4.5156,-.5124,.6303;-4.3081,.7014,-.6287;-2.6014,.2387,1.8746;-3.3463,1.7376,1.3378;-1.7616,2.007,-.4819;-.8438,1.6854,.9816;.7627,.0375,-.2374;1.575,1.0973,-.6723;1.4098,-.9672,.4805;2.9498,1.2105,-.0659;1.1962,1.8744,-1.3422;.888,-1.7752,.9964;3.596,-.1664,-.0513;2.8743,1.5806,.9751;3.5937,1.9168,-.6098;3.7997,-.4954,-1.0863;4.5426,-.1821,.5079;2.7517,-1.121,.5757; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0200884085 14 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7593,.0501,-.4752;-1.554,-1.2603,-.2477;-2.9274,-.9461,-.7542;-3.7457,.0258,.0378;-2.8267,.8297,.9705;-1.5177,1.224,.2572;-.854,.2433,-1.5574;-1.5731,-1.5267,.8238;-1.0949,-2.1016,-.7872;-3.1491,-1.1185,-1.8111;-4.5215,-.4975,.6329;-4.2992,.7023,-.6363;-2.5948,.2346,1.8683;-3.337,1.735,1.3341;-1.7507,2.0078,-.4816;-.8399,1.6915,.9869;.7623,.0386,-.2294;1.569,1.0998,-.667;1.4051,-.9733,.4765;2.947,1.2101,-.0734;1.1763,1.887,-1.3163;.8822,-1.7895,.9777;3.5895,-.168,-.0523;2.8802,1.5875,.9658;3.5898,1.9112,-.6255;3.7932,-.5042,-1.085;4.5358,-.1815,.5074;2.7451,-1.1178,.5809; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0201103529 15 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7555,.0591,-.4739;-1.5646,-1.2638,-.2538;-2.917,-.9464,-.7477;-3.7409,.0215,.0332;-2.8213,.8284,.9678;-1.5125,1.2252,.2589;-.8324,.2622,-1.5543;-1.5435,-1.52,.822;-1.0838,-2.0832,-.8084;-3.1759,-1.1694,-1.7861;-4.5316,-.4745,.6458;-4.2938,.6957,-.6479;-2.5873,.2312,1.8631;-3.3312,1.7334,1.3296;-1.7395,2.0087,-.482;-.836,1.6958,.9912;.7653,.0438,-.2272;1.5617,1.0989,-.663;1.4044,-.9799,.477;2.944,1.2099,-.0782;1.1539,1.8982,-1.2887;.8767,-1.8016,.9633;3.5863,-.1677,-.053;2.8921,1.5983,.9589;3.5839,1.9035,-.6444;3.7856,-.5163,-1.0818;4.5298,-.1835,.5099;2.7378,-1.1166,.5833; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0201273065 16 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7464,.0694,-.4752;-1.5586,-1.2599,-.2624;-2.9152,-.9534,-.7417;-3.7336,.0204,.031;-2.8142,.8271,.9642;-1.5044,1.2291,.2616;-.8413,.2723,-1.5613;-1.5245,-1.5204,.8156;-1.0845,-2.0802,-.8226;-3.1961,-1.2256,-1.7629;-4.5211,-.4759,.6389;-4.2863,.6887,-.6551;-2.5832,.229,1.8604;-3.3302,1.7284,1.3302;-1.7337,2.0185,-.4718;-.8266,1.6865,.9954;.7608,.0447,-.2199;1.554,1.1029,-.6561;1.3968,-.9867,.4741;2.9408,1.2104,-.0857;1.1489,1.8928,-1.2826;.8724,-1.8028,.9666;3.5782,-.1699,-.054;2.9017,1.6074,.9496;3.5805,1.8973,-.6595;3.7789,-.5205,-1.0818;4.523,-.185,.5081;2.7308,-1.1162,.5879; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0201174814 17 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.754,.076,-.4774;-1.5529,-1.2573,-.2693;-2.9115,-.9603,-.7375;-3.7262,.0202,.0284;-2.8084,.8267,.9612;-1.4981,1.2326,.2643;-.8268,.2791,-1.5532;-1.5157,-1.5193,.8075;-1.084,-2.0756,-.8345;-3.2335,-1.2953,-1.7337;-4.5166,-.4729,.6351;-4.2785,.6868,-.6604;-2.5784,.2272,1.8568;-3.3276,1.7255,1.3284;-1.7266,2.028,-.4639;-.8251,1.69,1.0084;.7637,.046,-.2171;1.5518,1.1052,-.6502;1.3923,-.9906,.4729;2.9398,1.2106,-.0917;1.1262,1.9234,-1.2531;.8649,-1.8181,.9546;3.5715,-.1723,-.0547;2.9097,1.6168,.9393;3.5788,1.8888,-.6768;3.7692,-.5269,-1.0818;4.5179,-.1877,.5042;2.725,-1.1157,.5925; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0201198229 18 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7485,.0731,-.4773;-1.5352,-1.2485,-.273;-2.9243,-.9716,-.7384;-3.7256,.0248,.0287;-2.8062,.8269,.9595;-1.4952,1.2359,.2658;-.834,.2855,-1.5585;-1.5187,-1.5339,.7955;-1.0733,-2.0701,-.8392;-3.2661,-1.3501,-1.7077;-4.5147,-.4737,.6256;-4.2656,.6954,-.6638;-2.5739,.2243,1.8524;-3.324,1.7247,1.331;-1.7178,2.0391,-.4554;-.8231,1.6834,1.0139;.7565,.0443,-.2152;1.5509,1.1113,-.6446;1.3881,-.9907,.4692;2.9417,1.2109,-.0945;1.1272,1.9233,-1.2367;.8612,-1.822,.9427;3.5666,-.1751,-.0548;2.9163,1.6267,.9315;3.5801,1.8807,-.6906;3.7588,-.5303,-1.0833;4.5157,-.189,.4986;2.7248,-1.1155,.5965; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0201406175 19 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7444,.0796,-.4764;-1.5403,-1.2504,-.2826;-2.9173,-.9777,-.7306;-3.7189,.024,.0239;-2.8015,.8258,.9578;-1.4901,1.2379,.2685;-.836,.2926,-1.5584;-1.5014,-1.5489,.7864;-1.0524,-2.0536,-.853;-3.2958,-1.3948,-1.6725;-4.5327,-.455,.6182;-4.2449,.7082,-.6722;-2.5655,.2171,1.8455;-3.3156,1.7225,1.3358;-1.7013,2.0469,-.45;-.8145,1.6743,1.019;.7577,.0472,-.2133;1.544,1.1134,-.6374;1.3846,-.9946,.4676;2.9406,1.2118,-.1002;1.1235,1.9214,-1.2267;.8546,-1.8251,.9311;3.5608,-.1762,-.0562;2.9316,1.6411,.9224;3.5786,1.8708,-.71;3.7437,-.5376,-1.0843;4.5129,-.1906,.4915;2.7176,-1.1136,.6018; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0201430979 20 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7512,.0789,-.4797;-1.5243,-1.2447,-.2874;-2.9264,-.9886,-.728;-3.7178,.0298,.0221;-2.7983,.8249,.9569;-1.4856,1.2393,.2709;-.8298,.2949,-1.5549;-1.4827,-1.5524,.7751;-1.0533,-2.0479,-.8741;-3.319,-1.4418,-1.6414;-4.5351,-.4408,.6054;-4.2289,.7115,-.684;-2.5618,.2111,1.8417;-3.3148,1.7178,1.3409;-1.6941,2.0533,-.4426;-.81,1.6679,1.0277;.7561,.0464,-.2114;1.5451,1.1171,-.6325;1.3812,-.9951,.465;2.9426,1.2123,-.1041;1.1017,1.9512,-1.2012;.8524,-1.832,.9219;3.5554,-.1791,-.0567;2.9439,1.65,.9133;3.577,1.8633,-.7247;3.7321,-.5422,-1.0853;4.5112,-.1955,.4848;2.7162,-1.1125,.6076; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0201496914 21 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7438,.0815,-.481;-1.5175,-1.2421,-.2966;-2.9319,-1.0028,-.7202;-3.7145,.0348,.0184;-2.7935,.8238,.9558;-1.4807,1.2406,.2742;-.824,.3049,-1.5575;-1.4735,-1.5577,.7628;-1.0514,-2.0435,-.8884;-3.3433,-1.4851,-1.6126;-4.5399,-.4232,.6006;-4.2135,.7169,-.6961;-2.5613,.2058,1.8388;-3.3102,1.7158,1.342;-1.6928,2.0555,-.4374;-.808,1.6712,1.0337;.7523,.0472,-.2102;1.5396,1.127,-.6224;1.3767,-.997,.4602;2.9448,1.2124,-.1097;1.1126,1.9389,-1.1966;.8487,-1.8478,.9012;3.5493,-.1834,-.0596;2.954,1.652,.906;3.5782,1.8579,-.7365;3.7214,-.5512,-1.0877;4.5083,-.1996,.4764;2.7121,-1.1095,.6156; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0201576170 22 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7454,.084,-.4848;-1.5126,-1.2408,-.306;-2.9368,-1.0153,-.7112;-3.7108,.0388,.0144;-2.7893,.8225,.9554;-1.4766,1.2414,.2766;-.8408,.317,-1.5647;-1.4691,-1.5727,.7491;-1.0439,-2.0373,-.9015;-3.3654,-1.5227,-1.5795;-4.5487,-.4052,.5883;-4.1896,.7285,-.7085;-2.56,.2,1.8359;-3.3039,1.7144,1.3446;-1.6896,2.0594,-.4308;-.8024,1.6666,1.0344;.7532,.0487,-.2091;1.5403,1.1302,-.6145;1.3742,-.9997,.4556;2.9475,1.2122,-.1142;1.0935,1.9759,-1.1652;.8461,-1.8432,.8916;3.5439,-.1866,-.0621;2.9676,1.6577,.8994;3.5803,1.8505,-.7503;3.7039,-.5599,-1.0907;4.508,-.205,.464;2.7082,-1.1054,.6243; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0201685340 23 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7477,.087,-.4891;-1.5091,-1.2409,-.3129;-2.941,-1.0269,-.7019;-3.7063,.0435,.0096;-2.7857,.8206,.9557;-1.4734,1.2415,.2789;-.815,.3135,-1.5591;-1.4443,-1.5793,.7405;-1.0395,-2.0282,-.9215;-3.3807,-1.5599,-1.5489;-4.5572,-.3876,.573;-4.1679,.7361,-.7218;-2.556,.1927,1.8323;-3.3004,1.7103,1.35;-1.6815,2.0658,-.4223;-.7959,1.6558,1.0399;.7515,.0512,-.2109;1.5374,1.1397,-.6041;1.3712,-.9999,.452;2.9509,1.2117,-.118;1.1023,1.9673,-1.159;.8399,-1.8553,.8753;3.5387,-.1913,-.0656;2.9862,1.6637,.8934;3.5816,1.8426,-.7639;3.685,-.5688,-1.0945;4.5082,-.2137,.4506;2.7041,-1.1016,.6325; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0201753397 24 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7434,.0896,-.4928;-1.505,-1.2414,-.3214;-2.9406,-1.0362,-.6901;-3.7017,.0473,.0042;-2.7829,.8187,.9547;-1.4692,1.2406,.2814;-.839,.3315,-1.5722;-1.4248,-1.5776,.7299;-1.044,-2.0273,-.9376;-3.3992,-1.5968,-1.5126;-4.5684,-.3652,.5597;-4.1446,.7417,-.7381;-2.5546,.1851,1.828;-3.2972,1.7067,1.3533;-1.6761,2.0683,-.4169;-.7945,1.6541,1.0486;.7501,.0539,-.2107;1.5351,1.1438,-.5958;1.3671,-1.0017,.4484;2.9532,1.211,-.1217;1.0913,1.989,-1.1332;.8365,-1.8633,.8589;3.5332,-.1951,-.0691;3.0009,1.6659,.8865;3.5806,1.8357,-.776;3.6666,-.5783,-1.0978;4.5072,-.2232,.4379;2.6987,-1.0969,.6402; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0201919383 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 28 MxSgA2= 28. 25 reverse 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7468,.0946,-.4976;-1.5014,-1.2411,-.3277;-2.9426,-1.0483,-.6808;-3.6959,.0509,-.0018;-2.7792,.8165,.955;-1.4665,1.241,.2851;-.8207,.3336,-1.5678;-1.4084,-1.5901,.7216;-1.0354,-2.0167,-.9532;-3.4084,-1.6292,-1.4793;-4.5739,-.3464,.5451;-4.1199,.7461,-.7552;-2.5537,.1767,1.8244;-3.2932,1.7029,1.3571;-1.6707,2.0767,-.404;-.7861,1.6408,1.0512;.7504,.0563,-.2134;1.5331,1.1514,-.5856;1.3633,-1.0035,.4438;2.9563,1.2099,-.1257;1.0885,1.998,-1.1148;.833,-1.8499,.8635;3.5269,-.2001,-.0733;3.0209,1.6728,.8793;3.5804,1.826,-.7931;3.6474,-.5885,-1.1018;4.5051,-.2326,.4249;2.6933,-1.0931,.6485; 1 open 1 0 1 -503.131126482343 -503.202732114139 -0.071605631796 -503.288353934368 -0.085621820229 -503.304129121519 -0.015775187151 -503.306282320623 -0.002153199105 -503.307556739388 -0.001274418764 -503.307833502658 -0.000276763271 -503.307924471560 -0.000090968902 -503.307957666563 -0.000033195003 -503.307971768765 -0.000014102202 -503.307978023171 -0.000006254407 -503.307979401811 -0.000001378640 -503.307948447475 0.000030954336 -503.307948823286 -0.000000375811 -503.307948870101 -0.000000046814 -503.307948889444 -0.000000019344 -503.307948913650 -0.000000024206 -503.307948927252 -0.000000013602 -503.307948932569 -0.000000005317 -503.307948933518 -0.000000000950 -503.307948933829 -0.000000000311 -503.307948933935 -0.000000000106 -503.307948933949 -0.000000000015 -503.307948933961 -0.000000000012 -503.307948933955 0.000000000006 -503.307948934 25 0.7203 4.976280006773e+02 -2.565371654746e+03 8.650053817532e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7203 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927547914. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.44D-01 2.06D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 1.66D-02 3.06D-02. 81 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 8.40D-04 6.45D-03. 81 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.69D-05 8.47D-04. 81 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 2.01D-07 4.82D-05. 81 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 2.27D-09 3.63D-06. 81 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 2.02D-11 3.07D-07. 43 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 1.38D-13 2.92D-08. 3 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 9.52D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 613 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 183.388 12.472 130.325 9.384 -11.754 118.387 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 C C C C C C H H H H H H H H H H C C C C H H C H H H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 -0.07280 -0.00772 -0.11277 0.01705 -0.00908 -0.01686 -0.01366 -0.00183 -0.00041 0.00575 -0.01128 -0.00166 0.00010 0.00031 0.00103 0.00245 -0.44536 0.10322 0.06497 -0.04280 -0.01021 -0.00899 0.02654 0.00772 -0.00041 0.00229 0.00288 0.02650 -40.91828 -4.33930 -63.39012 9.58459 -5.10163 -9.47596 -30.52261 -4.08899 -0.91316 12.85234 -25.21752 -3.70089 0.22669 0.70199 2.30821 5.47394 -250.33429 58.02019 36.51743 -24.05965 -22.81909 -20.09343 14.91800 17.24487 -0.90926 5.11656 6.44534 -8.03260 -14.60066 -1.54837 -22.61917 3.42002 -1.82039 -3.38126 -10.89123 -1.45905 -0.32584 4.58604 -8.99824 -1.32057 0.08089 0.25049 0.82363 1.95324 -89.32550 20.70304 13.03033 -8.58508 -8.14242 -7.16984 5.32311 6.15340 -0.32445 1.82572 2.29986 -2.86623 -13.64887 -1.44743 -21.14467 3.19708 -1.70172 -3.16084 -10.18125 -1.36394 -0.30460 4.28708 -8.41166 -1.23448 0.07562 0.23416 0.76994 1.82591 -83.50253 19.35345 12.18090 -8.02543 -7.61163 -6.70245 4.97611 5.75227 -0.30330 1.70670 2.14993 -2.67939 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 0.150932 0.007378 -0.023592 -0.001519 0.004530 -0.003028 -0.003080 0.004733 0.001439 0.018967 -0.001690 -0.002739 0.002527 0.001762 0.002884 0.002418 -0.378559 -0.092278 -0.244651 -0.022098 -0.019581 -0.014096 -0.003429 0.000010 0.004269 -0.001267 0.003673 -0.295918 -0.098574 -0.033635 -0.185404 0.003335 -0.001095 -0.002916 -0.002214 0.001224 -0.005746 0.010126 0.002053 -0.001825 0.001401 -0.001390 -0.004585 -0.002441 0.277527 -0.021106 0.020611 0.014303 -0.003465 0.006394 0.011339 0.001087 -0.000993 0.000276 -0.001356 -0.016090 -0.052358 0.026258 0.208996 -0.001816 -0.003435 0.005944 0.005294 -0.005957 0.004307 -0.029092 -0.000363 0.004564 -0.003928 -0.000372 0.001701 0.000023 0.101031 0.113384 0.224040 0.007794 0.023046 0.007702 -0.007910 -0.001097 -0.003276 0.000991 -0.002318 0.312008 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 0.019476 -0.038677 -0.353671 0.001846 -0.003954 0.007034 -0.001410 0.000208 0.003996 -0.017586 0.000885 0.005940 -0.000216 0.000679 -0.001045 0.001591 -0.024947 -0.250389 0.061392 -0.001992 -0.026554 0.025093 -0.012330 0.000225 0.001464 -0.002054 0.001952 0.094020 0.080983 0.010844 0.111616 0.006082 -0.007615 0.001106 -0.004322 -0.003268 0.002973 -0.008619 0.005309 0.001678 -0.000603 0.000351 -0.000523 -0.001733 -0.105868 -0.252601 0.055615 -0.016271 0.008236 -0.020015 -0.000801 0.003813 0.001070 -0.003463 0.001000 0.020357 0.005545 0.017506 0.139653 -0.002297 -0.011114 -0.007456 0.006492 0.003513 -0.000218 -0.011132 -0.001188 -0.001156 -0.001821 -0.002649 -0.000360 -0.005170 -0.150572 0.325393 0.395790 -0.001187 -0.013271 -0.004659 -0.011238 -0.000458 0.001985 0.000865 0.000363 0.318250 -0.0882 0.9955 0.034 -0.325 -0.061 0.9438 0.9416 0.0722 0.3289 -0.1001 -0.0806 0.1807 -13.434 -10.816 24.25 -4.794 -3.859 8.653 -4.481 -3.608 8.089 1 C 13 0.5025 0.834 -0.2279 0.7244 -0.5501 -0.4156 0.4719 -0.0438 0.8806 -0.0617 0.0305 0.0312 -8.283 4.096 4.187 -2.956 1.462 1.494 -2.763 1.366 1.397 2 C 13 0.605 0.7589 -0.2408 0.1138 0.2169 0.9695 0.788 -0.614 0.0448 -0.5117 0.2533 0.2583 -68.659 33.995 34.664 -24.499 12.13 12.369 -22.902 11.34 11.563 3 C 13 -0.674 0.2411 0.6983 0.4924 0.8513 0.1814 0.5507 -0.4661 0.6925 -0.0085 0.0039 0.0046 -1.138 0.525 0.613 -0.406 0.187 0.219 -0.38 0.175 0.204 4 C 13 0.3666 0.5992 0.7117 0.7364 -0.6544 0.1716 -0.5685 -0.4612 0.6812 -0.0167 0.0063 0.0104 -2.243 0.841 1.402 -0.8 0.3 0.5 -0.748 0.281 0.468 5 C 13 -0.5997 0.7264 0.3357 0.7703 0.4104 0.4881 -0.2168 -0.5513 0.8057 -0.0122 0.0014 0.0107 -1.633 0.191 1.442 -0.583 0.068 0.515 -0.545 0.064 0.481 6 C 13 -0.4165 0.7206 -0.5543 0.8538 0.5195 0.0338 -0.3123 0.4592 0.8316 -0.0064 -0.0041 0.0105 -3.411 -2.192 5.603 -1.217 -0.782 1.999 -1.138 -0.731 1.869 7 H 1 0.2361 -0.3458 0.9081 0.2925 0.9165 0.2729 0.9267 -0.2012 -0.3175 -0.0081 0.0023 0.0058 -4.345 1.247 3.098 -1.55 0.445 1.106 -1.449 0.416 1.034 8 H 1 -0.4308 0.894 0.1229 0.6761 0.41 -0.6122 0.5977 0.1806 0.7811 -0.0077 0.0012 0.0065 -4.109 0.624 3.485 -1.466 0.223 1.243 -1.371 0.208 1.162 9 H 1 0.2487 0.3201 0.9142 0.5626 0.7205 -0.4054 0.7884 -0.6152 9.0E-4 -0.0353 0.0027 0.0327 -18.853 1.417 17.436 -6.727 0.506 6.222 -6.289 0.473 5.816 10 H 1 0.7363 -0.165 -0.6562 0.218 0.976 -8.0E-4 0.6405 -0.1424 0.7546 -0.0066 0.0023 0.0044 -3.532 1.202 2.33 -1.26 0.429 0.832 -1.178 0.401 0.777 11 H 1 0.7276 -0.6689 -0.1521 0.635 0.7407 -0.2193 0.2593 0.063 0.9637 -0.0086 0.0036 0.0049 -4.562 1.926 2.636 -1.628 0.687 0.941 -1.522 0.643 0.879 12 H 1 0.0901 0.2945 0.9514 0.0453 0.9531 -0.2993 0.9949 -0.0701 -0.0726 -0.0045 0.002 0.0026 -2.427 1.047 1.38 -0.866 0.374 0.492 -0.81 0.349 0.46 13 H 1 -0.136 0.7663 0.6279 0.6472 -0.4112 0.642 0.7501 0.4936 -0.4401 -0.0037 0.0017 0.002 -1.964 0.896 1.069 -0.701 0.32 0.381 -0.655 0.299 0.356 14 H 1 0.1397 0.988 0.0664 0.2958 -0.1057 0.9494 0.945 -0.113 -0.307 -0.0048 0.0016 0.0032 -2.538 0.842 1.696 -0.906 0.301 0.605 -0.847 0.281 0.566 15 H 1 -0.0207 0.7875 0.616 0.8177 -0.3412 0.4636 -0.5753 -0.5133 0.6368 -0.0065 8.0E-4 0.0058 -3.483 0.412 3.071 -1.243 0.147 1.096 -1.162 0.137 1.024 16 H 1 0.9699 0.0857 0.2281 -0.2398 0.5025 0.8307 0.0434 0.8603 -0.5079 -0.4057 0.0405 0.3652 -54.436 5.436 49.0 -19.424 1.94 17.484 -18.158 1.813 16.345 17 C 13 0.6066 0.7633 -0.2222 0.639 -0.3019 0.7075 -0.4729 0.5712 0.6709 -0.3148 -0.2536 0.5685 -42.245 -34.036 76.281 -15.074 -12.145 27.219 -14.092 -11.353 25.445 18 C 13 -0.3473 0.7616 -0.5471 0.932 0.216 -0.291 0.1035 0.611 0.7849 -0.2917 -0.2478 0.5395 -39.14 -33.251 72.391 -13.966 -11.865 25.831 -13.056 -11.091 24.147 19 C 13 0.9142 0.0526 0.4019 -0.2071 0.913 0.3514 -0.3485 -0.4045 0.8455 -0.0294 0.0143 0.0151 -3.941 1.919 2.022 -1.406 0.685 0.721 -1.314 0.64 0.674 20 C 13 0.7993 0.6005 0.0222 -0.4793 0.6148 0.6263 0.3625 -0.5113 0.7792 -0.0393 0.0037 0.0356 -20.97 1.983 18.986 -7.482 0.708 6.775 -6.995 0.662 6.333 21 H 1 0.827 -0.4543 0.3312 0.0455 0.6413 0.766 0.5603 0.6184 -0.5511 -0.0359 0.0026 0.0333 -19.151 1.393 17.758 -6.833 0.497 6.336 -6.388 0.465 5.923 22 H 1 0.5123 0.5045 0.695 0.7529 0.1254 -0.6461 -0.4131 0.8542 -0.3156 -0.0167 -0.0048 0.0215 -2.236 -0.643 2.879 -0.798 -0.23 1.027 -0.746 -0.215 0.96 23 C 13 -0.6506 0.089 0.7542 0.1026 0.9943 -0.0288 0.7524 -0.0586 0.656 -0.0044 0.0011 0.0033 -2.369 0.599 1.77 -0.845 0.214 0.632 -0.79 0.2 0.59 24 H 1 -0.0242 -0.4924 0.8701 -0.3516 0.8189 0.4536 0.9358 0.2949 0.1929 -0.0044 -5.0E-4 0.005 -2.363 -0.278 2.642 -0.843 -0.099 0.943 -0.788 -0.093 0.881 25 H 1 0.8158 0.2818 0.5051 0.0226 0.8571 -0.5147 -0.5779 0.4313 0.6928 -0.0041 -3.0E-4 0.0044 -2.198 -0.159 2.357 -0.784 -0.057 0.841 -0.733 -0.053 0.786 26 H 1 -0.1324 -0.0884 0.9873 -0.3302 0.943 0.0402 0.9346 0.3207 0.154 -0.0025 -0.002 0.0045 -1.326 -1.08 2.405 -0.473 -0.385 0.858 -0.442 -0.36 0.802 27 H 1 -2.88741913e-01 3.59344952e-01 -1.43127276e-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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 1 6 1 1 1 1 8 0.000000171 0.000000049 -0.000000061 0.000000130 -0.000000341 0.000000923 -0.000000419 0.000000237 0.000000609 -0.000000042 0.000000074 -0.000000188 0.000000166 0.000000576 -0.000000150 -0.000000171 0.000000235 -0.000000856 0.000000054 -0.000000300 -0.000000048 -0.000000267 0.000000472 0.000000140 -0.000000233 -0.000000060 0.000000614 -0.000000140 -0.000000287 -0.000000101 0.000000109 0.000000769 -0.000000134 0.000000056 0.000000207 -0.000000196 -0.000000102 0.000000816 -0.000000201 0.000000042 0.000000824 -0.000000475 0.000000263 -0.000000196 -0.000000383 0.000000255 0.000000366 -0.000000275 0.000000341 -0.000000608 0.000000425 -0.000000052 -0.000000455 -0.000000174 -0.000000572 0.000000155 0.000000173 0.000000336 -0.000000504 -0.000000289 0.000000200 -0.000000517 -0.000000461 -0.000000004 0.000000383 0.000000453 -0.000000024 -0.000000291 -0.000000335 0.000000024 0.000000106 0.000000010 0.000000268 -0.000000518 -0.000000446 0.000000014 -0.000000688 0.000000391 0.000000151 -0.000000264 0.000000448 -0.000000554 -0.000000239 0.000000585 0.000000923 0.000000373 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -503.124870028191 -503.198272050119 -0.073402021928 -503.288124994325 -0.089852944206 -503.304666923006 -0.016541928681 -503.307109257602 -0.002442334596 -503.308720379140 -0.001611121538 -503.309078497545 -0.000358118405 -503.309229317126 -0.000150819581 -503.309311216205 -0.000081899080 -503.309354085494 -0.000042869288 -503.309373005424 -0.000018919930 -503.309377785993 -0.000004780570 -503.309379436218 -0.000001650225 -503.309365576496 0.000013859722 -503.309365970988 -0.000000394492 -503.309366005959 -0.000000034970 -503.309366017953 -0.000000011994 -503.309366029970 -0.000000012018 -503.309366033967 -0.000000003997 -503.309366035076 -0.000000001109 -503.309366035388 -0.000000000312 -503.309366035516 -0.000000000128 -503.309366035609 -0.000000000094 -503.309366035648 -0.000000000039 -503.309366035668 -0.000000000020 -503.309366035679 -0.000000000011 -503.309366035682 -0.000000000003 -503.309366036 27 0.5827 4.976516492371e+02 -2.565802673985e+03 8.652020110503e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.5827 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.120727131489 -503.196073091974 -0.075345960485 -503.290162689424 -0.094089597450 -503.307501573814 -0.017338884390 -503.310146327323 -0.002644753508 -503.312032266610 -0.001885939287 -503.312449118297 -0.000416851687 -503.312661049992 -0.000211931695 -503.312808505609 -0.000147455618 -503.312889666432 -0.000081160823 -503.312928626608 -0.000038960176 -503.312940723185 -0.000012096577 -503.312944599743 -0.000003876557 -503.312945556860 -0.000000957118 -503.312920327986 0.000025228874 -503.312920690122 -0.000000362136 -503.312920709932 -0.000000019809 -503.312920716340 -0.000000006408 -503.312920721862 -0.000000005522 -503.312920725487 -0.000000003625 -503.312920727038 -0.000000001551 -503.312920727584 -0.000000000546 -503.312920727820 -0.000000000236 -503.312920728029 -0.000000000209 -503.312920728159 -0.000000000130 -503.312920728211 -0.000000000051 -503.312920728232 -0.000000000022 -503.312920728231 0.000000000001 -503.312920728243 -0.000000000012 -503.312920728 29 0.4638 4.976775046197e+02 -2.566237984369e+03 8.653992728386e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.4638 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.118215002093 -503.195496104248 -0.077281102155 -503.293664068721 -0.098167964472 -503.311464984964 -0.017800916243 -503.314376523044 -0.002911538081 -503.316466774117 -0.002090251072 -503.316928601545 -0.000461827429 -503.317189287070 -0.000260685524 -503.317403399408 -0.000214112338 -503.317523631431 -0.000120232023 -503.317589824637 -0.000066193206 -503.317613272062 -0.000023447425 -503.317620800750 -0.000007528688 -503.317622281560 -0.000001480810 -503.317616299007 0.000005982553 -503.317616785850 -0.000000486843 -503.317616862941 -0.000000077091 -503.317616899109 -0.000000036168 -503.317616944958 -0.000000045849 -503.317616987450 -0.000000042492 -503.317617017121 -0.000000029670 -503.317617034917 -0.000000017796 -503.317617045950 -0.000000011033 -503.317617051524 -0.000000005574 -503.317617054185 -0.000000002661 -503.317617054664 -0.000000000478 -503.317617054729 -0.000000000065 -503.317617054745 -0.000000000016 -503.317617054741 0.000000000004 -503.317617055 29 0.3676 4.977059773139e+02 -2.566640334930e+03 8.655789316266e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.3676 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.116478574396 -503.195651903551 -0.079173329155 -503.297766044270 -0.102114140718 -503.315822561047 -0.018056516778 -503.318938987444 -0.003116426397 -503.321189229839 -0.002250242395 -503.321702894051 -0.000513664213 -503.321995320139 -0.000292426088 -503.322275412266 -0.000280092127 -503.322441594322 -0.000166182055 -503.322543547601 -0.000101953280 -503.322582322594 -0.000038774993 -503.322595363587 -0.000013040993 -503.322598248398 -0.000002884810 -503.322599054600 -0.000000806203 -503.322615965934 -0.000016911333 -503.322616359367 -0.000000393433 -503.322616381187 -0.000000021820 -503.322616389762 -0.000000008575 -503.322616396567 -0.000000006804 -503.322616401381 -0.000000004814 -503.322616404122 -0.000000002742 -503.322616404975 -0.000000000853 -503.322616405175 -0.000000000200 -503.322616405345 -0.000000000170 -503.322616405533 -0.000000000189 -503.322616405802 -0.000000000268 -503.322616405921 -0.000000000120 -503.322616405947 -0.000000000026 -503.322616405944 0.000000000003 -503.322616406 30 0.2913 4.977356461125e+02 -2.566973929044e+03 8.657235918550e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.2913 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.114725856730 -503.195772152118 -0.081046295388 -503.301701307320 -0.105929155202 -503.319933564644 -0.018232257324 -503.323197596418 -0.003264031774 -503.325598109497 -0.002400513079 -503.326195983368 -0.000597873871 -503.326513951022 -0.000317967654 -503.326855789141 -0.000341838119 -503.327072082696 -0.000216293555 -503.327215550805 -0.000143468108 -503.327273358455 -0.000057807650 -503.327295439356 -0.000022080902 -503.327301276020 -0.000005836664 -503.327303113260 -0.000001837240 -503.327318182438 -0.000015069177 -503.327318612941 -0.000000430503 -503.327318651517 -0.000000038576 -503.327318669233 -0.000000017716 -503.327318687541 -0.000000018308 -503.327318702244 -0.000000014703 -503.327318709793 -0.000000007549 -503.327318712877 -0.000000003084 -503.327318715085 -0.000000002207 -503.327318718340 -0.000000003255 -503.327318721556 -0.000000003216 -503.327318725922 -0.000000004366 -503.327318727148 -0.000000001226 -503.327318727332 -0.000000000183 -503.327318727337 -0.000000000006 -503.327318727337 0.000000000000 -503.327318727 31 0.2157 4.977634611305e+02 -2.567179129285e+03 8.658053445233e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.2157 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.111896611876 -503.194957467363 -0.083060855487 -503.304898445748 -0.109940978385 -503.323276369018 -0.018377923270 -503.326701256732 -0.003424887714 -503.329258441205 -0.002557184472 -503.329964349918 -0.000705908713 -503.330319000331 -0.000354650413 -503.330733000190 -0.000413999860 -503.331013836818 -0.000280836628 -503.331199928830 -0.000186092012 -503.331280729530 -0.000080800700 -503.331319507862 -0.000038778332 -503.331333208379 -0.000013700517 -503.331339210666 -0.000006002286 -503.331340109559 -0.000000898894 -503.331356762647 -0.000016653088 -503.331357130577 -0.000000367929 -503.331357151636 -0.000000021059 -503.331357159739 -0.000000008103 -503.331357168606 -0.000000008867 -503.331357176961 -0.000000008356 -503.331357188584 -0.000000011623 -503.331357202274 -0.000000013690 -503.331357213210 -0.000000010936 -503.331357230620 -0.000000017410 -503.331357248274 -0.000000017654 -503.331357262584 -0.000000014310 -503.331357266952 -0.000000004368 -503.331357267256 -0.000000000304 -503.331357267272 -0.000000000016 -503.331357267272 -0.000000000000 -503.331357267 32 0.1285 4.977885994623e+02 -2.567194394077e+03 8.657937162765e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.1285 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.107133716051 -503.192506647986 -0.085372931935 -503.307045829441 -0.114539181455 -503.325634784655 -0.018588955214 -503.329223602693 -0.003588818039 -503.331961435051 -0.002737832357 -503.332802043280 -0.000840608229 -503.333240696151 -0.000438652871 -503.333724119001 -0.000483422850 -503.334082044094 -0.000357925093 -503.334316825297 -0.000234781203 -503.334431060631 -0.000114235334 -503.334497235269 -0.000066174639 -503.334526246103 -0.000029010833 -503.334544785451 -0.000018539348 -503.334549368636 -0.000004583185 -503.334550584046 -0.000001215411 -503.334551032745 -0.000000448699 -503.334576495664 -0.000025462919 -503.334576870242 -0.000000374578 -503.334576893511 -0.000000023269 -503.334576904286 -0.000000010775 -503.334576916762 -0.000000012476 -503.334576931033 -0.000000014271 -503.334576951146 -0.000000020113 -503.334577004264 -0.000000053118 -503.334577136518 -0.000000132253 -503.334577459677 -0.000000323159 -503.334577643865 -0.000000184189 -503.334577700457 -0.000000056591 -503.334577715301 -0.000000014844 -503.334577718737 -0.000000003436 -503.334577719341 -0.000000000604 -503.334577719485 -0.000000000144 -503.334577719518 -0.000000000033 -503.334577719523 -0.000000000005 -503.334577719521 0.000000000002 -503.334577720 37 0.0256 4.978067088250e+02 -2.566885980769e+03 8.656244910173e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0256 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.100761858459 -503.188688209124 -0.087926350665 -503.308317040319 -0.119628831196 -503.327171783208 -0.018854742889 -503.330929205960 -0.003757422752 -503.333851032267 -0.002921826307 -503.334817827905 -0.000966795638 -503.335390484469 -0.000572656564 -503.335961451338 -0.000570966869 -503.336422154568 -0.000460703230 -503.336678829822 -0.000256675254 -503.336821297982 -0.000142468160 -503.336923362696 -0.000102064714 -503.336980445156 -0.000057082460 -503.337023953333 -0.000043508177 -503.337035570989 -0.000011617656 -503.337038140931 -0.000002569942 -503.337038725712 -0.000000584781 -503.337061723954 -0.000022998242 -503.337062076478 -0.000000352524 -503.337062084520 -0.000000008042 -503.337062086206 -0.000000001687 -503.337062086856 -0.000000000649 -503.337062087183 -0.000000000328 -503.337062087492 -0.000000000309 -503.337062087908 -0.000000000415 -503.337062088409 -0.000000000502 -503.337062089806 -0.000000001397 -503.337062093169 -0.000000003364 -503.337062098549 -0.000000005379 -503.337062100822 -0.000000002273 -503.337062101398 -0.000000000576 -503.337062101608 -0.000000000210 -503.337062101663 -0.000000000055 -503.337062101663 -0.000000000000 -503.337062101659 0.000000000003 -503.337062102 36 -0.0000 4.978263883022e+02 -2.566180549978e+03 8.652559449038e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.097586545691 -503.186962554130 -0.089376008439 -503.309523732558 -0.122561178428 -503.328587550944 -0.019063818386 -503.332453783318 -0.003866232373 -503.335495661481 -0.003041878163 -503.336538428490 -0.001042767009 -503.337199245067 -0.000660816577 -503.337813010081 -0.000613765014 -503.338361358128 -0.000548348046 -503.338650772454 -0.000289414327 -503.338794819795 -0.000144047340 -503.338908744892 -0.000113925097 -503.338962893601 -0.000054148710 -503.338994838877 -0.000031945276 -503.338999997212 -0.000005158335 -503.339000140722 -0.000000143510 -503.339015282787 -0.000015142065 -503.339015654275 -0.000000371487 -503.339015668468 -0.000000014194 -503.339015672850 -0.000000004382 -503.339015676368 -0.000000003518 -503.339015679825 -0.000000003457 -503.339015684079 -0.000000004254 -503.339015691164 -0.000000007085 -503.339015698175 -0.000000007011 -503.339015707420 -0.000000009245 -503.339015718513 -0.000000011093 -503.339015734168 -0.000000015655 -503.339015742917 -0.000000008749 -503.339015744043 -0.000000001127 -503.339015744056 -0.000000000013 -503.339015744066 -0.000000000010 -503.339015744 33 0.0000 4.978311547808e+02 -2.564860199736e+03 8.645907734820e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.093619442407 -503.184557212949 -0.090937770542 -503.310379405849 -0.125822192900 -503.329686651162 -0.019307245312 -503.333651931563 -0.003965280402 -503.336799480580 -0.003147549017 -503.337902140367 -0.001102659787 -503.338620549399 -0.000718409031 -503.339268622120 -0.000648072721 -503.339856979032 -0.000588356912 -503.340207922799 -0.000350943767 -503.340352836103 -0.000144913304 -503.340472040148 -0.000119204045 -503.340518826438 -0.000046786290 -503.340539960134 -0.000021133696 -503.340543725285 -0.000003765151 -503.340544298376 -0.000000573092 -503.340550935621 -0.000006637244 -503.340551312146 -0.000000376525 -503.340551326863 -0.000000014717 -503.340551333754 -0.000000006891 -503.340551338088 -0.000000004334 -503.340551341976 -0.000000003888 -503.340551346534 -0.000000004558 -503.340551351413 -0.000000004879 -503.340551354377 -0.000000002963 -503.340551357821 -0.000000003444 -503.340551361756 -0.000000003935 -503.340551369882 -0.000000008126 -503.340551374985 -0.000000005103 -503.340551375401 -0.000000000416 -503.340551375406 -0.000000000005 -503.340551375407 -0.000000000001 -503.340551375 33 0.0000 4.978043837828e+02 -2.563195346690e+03 8.637718267219e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.093460150200 -503.184861301529 -0.091401151329 -503.311388348345 -0.126527046816 -503.330760663628 -0.019372315283 -503.334781133259 -0.004020469631 -503.337987875133 -0.003206741874 -503.339123148292 -0.001135273159 -503.339880465494 -0.000757317202 -503.340549220400 -0.000668754906 -503.341161628591 -0.000612408191 -503.341506169645 -0.000344541054 -503.341643498691 -0.000137329046 -503.341784852730 -0.000141354039 -503.341823456889 -0.000038604159 -503.341838974553 -0.000015517664 -503.341840636375 -0.000001661822 -503.341841070507 -0.000000434131 -503.341840536542 0.000000533965 -503.341840895876 -0.000000359334 -503.341840907528 -0.000000011652 -503.341840912268 -0.000000004740 -503.341840914637 -0.000000002369 -503.341840916448 -0.000000001811 -503.341840917949 -0.000000001501 -503.341840918713 -0.000000000764 -503.341840918811 -0.000000000098 -503.341840918843 -0.000000000032 -503.341840918864 -0.000000000021 -503.341840918895 -0.000000000031 -503.341840918970 -0.000000000075 -503.341840919107 -0.000000000137 -503.341840919155 -0.000000000047 -503.341840919158 -0.000000000003 -503.341840919 33 -0.0000 4.978435170700e+02 -2.562133944078e+03 8.632191809376e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.092569826465 -503.184529933826 -0.091960107361 -503.312338238249 -0.127808304423 -503.331874565693 -0.019536327444 -503.335941282762 -0.004066717069 -503.339189803066 -0.003248520305 -503.340345742324 -0.001155939258 -503.341111680252 -0.000765937928 -503.341793238633 -0.000681558381 -503.342404500003 -0.000611261370 -503.342769321587 -0.000364821584 -503.342919812601 -0.000150491014 -503.343049662002 -0.000129849401 -503.343090625393 -0.000040963391 -503.343103216569 -0.000012591176 -503.343105377693 -0.000002161124 -503.343103014043 0.000002363650 -503.343103431098 -0.000000417055 -503.343103473570 -0.000000042472 -503.343103495083 -0.000000021513 -503.343103516268 -0.000000021185 -503.343103535532 -0.000000019265 -503.343103545256 -0.000000009724 -503.343103546703 -0.000000001447 -503.343103547228 -0.000000000525 -503.343103547819 -0.000000000591 -503.343103548462 -0.000000000643 -503.343103550050 -0.000000001588 -503.343103551703 -0.000000001653 -503.343103552222 -0.000000000519 -503.343103552253 -0.000000000031 -503.343103552257 -0.000000000005 -503.343103552 32 0.0000 4.977914999238e+02 -2.560051639843e+03 8.622084369084e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.090188828961 -503.183306728983 -0.093117900022 -503.313209026646 -0.129902297663 -503.332822540892 -0.019613514246 -503.336948717460 -0.004126176568 -503.340265457364 -0.003316739904 -503.341469492986 -0.001204035622 -503.342271821876 -0.000802328890 -503.342960502917 -0.000688681041 -503.343567924091 -0.000607421174 -503.343967098477 -0.000399174386 -503.344121316296 -0.000154217819 -503.344241679966 -0.000120363670 -503.344271600334 -0.000029920368 -503.344281168702 -0.000009568368 -503.344283078240 -0.000001909538 -503.344279287469 0.000003790771 -503.344279670254 -0.000000382785 -503.344279690006 -0.000000019752 -503.344279701235 -0.000000011228 -503.344279707810 -0.000000006575 -503.344279713430 -0.000000005620 -503.344279717921 -0.000000004492 -503.344279718754 -0.000000000833 -503.344279718861 -0.000000000107 -503.344279718892 -0.000000000031 -503.344279718905 -0.000000000013 -503.344279718908 -0.000000000003 -503.344279718918 -0.000000000010 -503.344279718934 -0.000000000016 -503.344279718956 -0.000000000022 -503.344279718964 -0.000000000008 -503.344279718963 0.000000000001 -503.344279719 33 -0.0000 4.978119543807e+02 -2.558704385616e+03 8.615221116067e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.091362090872 -503.184407489223 -0.093045398351 -503.314213234280 -0.129805745057 -503.333885318190 -0.019672083910 -503.338026885447 -0.004141567257 -503.341350839118 -0.003323953671 -503.342557611562 -0.001206772444 -503.343359821541 -0.000802209978 -503.344041894136 -0.000682072596 -503.344650306521 -0.000608412385 -503.345039536998 -0.000389230476 -503.345189904808 -0.000150367810 -503.345308532219 -0.000118627411 -503.345341550672 -0.000033018453 -503.345351957348 -0.000010406676 -503.345354139312 -0.000002181965 -503.345343134194 0.000011005118 -503.345343517414 -0.000000383220 -503.345343539131 -0.000000021717 -503.345343551336 -0.000000012205 -503.345343559187 -0.000000007851 -503.345343565963 -0.000000006776 -503.345343570895 -0.000000004932 -503.345343571786 -0.000000000892 -503.345343571917 -0.000000000130 -503.345343571939 -0.000000000023 -503.345343571952 -0.000000000012 -503.345343571955 -0.000000000004 -503.345343571961 -0.000000000005 -503.345343571977 -0.000000000017 -503.345343572008 -0.000000000030 -503.345343572016 -0.000000000008 -503.345343572010 0.000000000005 -503.345343572 33 -0.0000 4.977941760124e+02 -2.556659157928e+03 8.605107443124e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.090083700842 -503.183888050154 -0.093804349312 -503.315007621516 -0.131119571362 -503.334745331198 -0.019737709683 -503.338932337249 -0.004187006051 -503.342303449179 -0.003371111930 -503.343527441411 -0.001223992232 -503.344323140723 -0.000795699312 -503.345007893224 -0.000684752501 -503.345622700697 -0.000614807473 -503.346030474232 -0.000407773535 -503.346179780706 -0.000149306474 -503.346300661894 -0.000120881187 -503.346330203793 -0.000029541900 -503.346339009788 -0.000008805995 -503.346340951603 -0.000001941815 -503.346318128664 0.000022822939 -503.346318524189 -0.000000395526 -503.346318544619 -0.000000020430 -503.346318552555 -0.000000007935 -503.346318558702 -0.000000006148 -503.346318563442 -0.000000004739 -503.346318566797 -0.000000003355 -503.346318567815 -0.000000001017 -503.346318568029 -0.000000000214 -503.346318568175 -0.000000000146 -503.346318568277 -0.000000000102 -503.346318568463 -0.000000000186 -503.346318568790 -0.000000000327 -503.346318569036 -0.000000000246 -503.346318569068 -0.000000000032 -503.346318569073 -0.000000000005 -503.346318569067 0.000000000006 -503.346318569 33 -0.0000 4.977932820797e+02 -2.554958645434e+03 8.596596323359e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.090880401021 -503.184702524969 -0.093822123947 -503.315885221200 -0.131182696231 -503.335668184850 -0.019782963650 -503.339874814852 -0.004206630001 -503.343247434463 -0.003372619612 -503.344467931239 -0.001220496776 -503.345274356751 -0.000806425512 -503.345952454884 -0.000678098133 -503.346560274395 -0.000607819510 -503.346965764439 -0.000405490044 -503.347115264780 -0.000149500341 -503.347236033596 -0.000120768816 -503.347264525533 -0.000028491937 -503.347273117778 -0.000008592245 -503.347275090892 -0.000001973115 -503.347247674812 0.000027416080 -503.347248085056 -0.000000410244 -503.347248108074 -0.000000023018 -503.347248116320 -0.000000008246 -503.347248122979 -0.000000006659 -503.347248127848 -0.000000004869 -503.347248130224 -0.000000002375 -503.347248131002 -0.000000000778 -503.347248131120 -0.000000000118 -503.347248131153 -0.000000000033 -503.347248131159 -0.000000000006 -503.347248131170 -0.000000000011 -503.347248131189 -0.000000000019 -503.347248131219 -0.000000000029 -503.347248131251 -0.000000000033 -503.347248131258 -0.000000000006 -503.347248131259 -0.000000000001 -503.347248131 33 0.0000 4.977879033145e+02 -2.552983973909e+03 8.586763881607e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.090944810490 -503.185040103015 -0.094095292526 -503.316644334983 -0.131604231967 -503.336456394113 -0.019812059130 -503.340690457277 -0.004234063164 -503.344085119064 -0.003394661788 -503.345310575350 -0.001225456285 -503.346107251164 -0.000796675814 -503.346788269116 -0.000681017952 -503.347401551971 -0.000613282855 -503.347816520255 -0.000414968283 -503.347967075124 -0.000150554869 -503.348088249786 -0.000121174662 -503.348117992105 -0.000029742318 -503.348127185297 -0.000009193192 -503.348129254645 -0.000002069348 -503.348094920213 0.000034334431 -503.348095357576 -0.000000437363 -503.348095382379 -0.000000024803 -503.348095390741 -0.000000008362 -503.348095396846 -0.000000006105 -503.348095400919 -0.000000004073 -503.348095403176 -0.000000002256 -503.348095404079 -0.000000000904 -503.348095404314 -0.000000000234 -503.348095404388 -0.000000000075 -503.348095404411 -0.000000000023 -503.348095404459 -0.000000000048 -503.348095404534 -0.000000000075 -503.348095404652 -0.000000000118 -503.348095404686 -0.000000000035 -503.348095404700 -0.000000000014 -503.348095404696 0.000000000004 -503.348095405 33 -0.0000 4.977748326749e+02 -2.551033530340e+03 8.577073588845e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.090881998927 -503.185272694893 -0.094390695966 -503.317394518709 -0.132121823817 -503.337228646923 -0.019834128214 -503.341489243018 -0.004260596096 -503.344898128865 -0.003408885846 -503.346136250427 -0.001238121562 -503.346950184829 -0.000813934402 -503.347628559798 -0.000678374969 -503.348248195099 -0.000619635301 -503.348660190747 -0.000411995649 -503.348807168302 -0.000146977555 -503.348924949110 -0.000117780808 -503.348950444914 -0.000025495804 -503.348958606862 -0.000008161948 -503.348960620831 -0.000002013969 -503.348922565623 0.000038055207 -503.348922957797 -0.000000392173 -503.348922976403 -0.000000018606 -503.348922983223 -0.000000006820 -503.348922988151 -0.000000004928 -503.348922991901 -0.000000003751 -503.348922994521 -0.000000002619 -503.348922995511 -0.000000000991 -503.348922995718 -0.000000000207 -503.348922995858 -0.000000000140 -503.348922995969 -0.000000000111 -503.348922996189 -0.000000000220 -503.348922996545 -0.000000000356 -503.348922996727 -0.000000000181 -503.348922996735 -0.000000000008 -503.348922996738 -0.000000000003 -503.348922997 32 0.0000 4.977780752606e+02 -2.549232925104e+03 8.568047429540e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.091733296375 -503.186080723701 -0.094347427326 -503.318125877452 -0.132045153751 -503.337999792825 -0.019873915373 -503.342277170423 -0.004277377598 -503.345692021391 -0.003414850969 -503.346923033171 -0.001231011780 -503.347724790195 -0.000801757024 -503.348395811926 -0.000671021730 -503.349005878645 -0.000610066719 -503.349419538699 -0.000413660054 -503.349568667023 -0.000149128324 -503.349692175733 -0.000123508711 -503.349720992932 -0.000028817199 -503.349730840112 -0.000009847180 -503.349733220588 -0.000002380476 -503.349684205576 0.000049015012 -503.349684582528 -0.000000376951 -503.349684598786 -0.000000016259 -503.349684605625 -0.000000006838 -503.349684610012 -0.000000004387 -503.349684613532 -0.000000003520 -503.349684617000 -0.000000003467 -503.349684618133 -0.000000001133 -503.349684618442 -0.000000000310 -503.349684618683 -0.000000000241 -503.349684618913 -0.000000000230 -503.349684619366 -0.000000000453 -503.349684619874 -0.000000000508 -503.349684620095 -0.000000000220 -503.349684620110 -0.000000000015 -503.349684620112 -0.000000000003 -503.349684620 32 0.0000 4.977586410728e+02 -2.547104871109e+03 8.557515527841e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.091511517261 -503.186197547414 -0.094686030153 -503.318784704914 -0.132587157500 -503.338624463527 -0.019839758613 -503.342930879893 -0.004306416366 -503.346375643136 -0.003444763243 -503.347616593577 -0.001240950440 -503.348426063978 -0.000809470401 -503.349101420549 -0.000675356571 -503.349712944416 -0.000611523867 -503.350128454232 -0.000415509816 -503.350277878767 -0.000149424535 -503.350402109868 -0.000124231101 -503.350428686123 -0.000026576255 -503.350438322582 -0.000009636459 -503.350440684108 -0.000002361525 -503.350394555973 0.000046128135 -503.350394956490 -0.000000400517 -503.350394978300 -0.000000021810 -503.350394988643 -0.000000010343 -503.350394995331 -0.000000006688 -503.350395000724 -0.000000005393 -503.350395005155 -0.000000004431 -503.350395006175 -0.000000001020 -503.350395006424 -0.000000000249 -503.350395006537 -0.000000000113 -503.350395006589 -0.000000000053 -503.350395006688 -0.000000000098 -503.350395006870 -0.000000000183 -503.350395007009 -0.000000000139 -503.350395007036 -0.000000000026 -503.350395007042 -0.000000000006 -503.350395007039 0.000000000003 -503.350395007 33 0.0000 4.977655615327e+02 -2.545390095015e+03 8.548877704981e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.092583900287 -503.187074152454 -0.094490252167 -503.319362190997 -0.132288038543 -503.339282372513 -0.019920181516 -503.343596835584 -0.004314463071 -503.347018392314 -0.003421556729 -503.348244776221 -0.001226383908 -503.349050399835 -0.000805623614 -503.349703025675 -0.000652625839 -503.350300835941 -0.000597810266 -503.350712224059 -0.000411388118 -503.350860781438 -0.000148557378 -503.350985950890 -0.000125169452 -503.351014885122 -0.000028934232 -503.351025395688 -0.000010510566 -503.351027926509 -0.000002530822 -503.350975734060 0.000052192449 -503.350976124993 -0.000000390933 -503.350976141529 -0.000000016537 -503.350976151578 -0.000000010049 -503.350976156711 -0.000000005132 -503.350976161084 -0.000000004373 -503.350976165024 -0.000000003941 -503.350976166009 -0.000000000984 -503.350976166216 -0.000000000208 -503.350976166307 -0.000000000090 -503.350976166365 -0.000000000058 -503.350976166449 -0.000000000084 -503.350976166580 -0.000000000131 -503.350976166723 -0.000000000143 -503.350976166763 -0.000000000040 -503.350976166755 0.000000000008 -503.350976166763 -0.000000000009 -503.350976167 33 -0.0000 4.977471171475e+02 -2.543317668339e+03 8.538631438393e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.092318725657 -503.187149251657 -0.094830526000 -503.319893199797 -0.132743948140 -503.339794448673 -0.019901248876 -503.344135922320 -0.004341473647 -503.347599607999 -0.003463685680 -503.348838254753 -0.001238646754 -503.349643084383 -0.000804829630 -503.350308259356 -0.000665174974 -503.350921391085 -0.000613131729 -503.351335405590 -0.000414014505 -503.351476241844 -0.000140836254 -503.351601144195 -0.000124902352 -503.351629215738 -0.000028071542 -503.351639942746 -0.000010727008 -503.351642750797 -0.000002808051 -503.351597771625 0.000044979172 -503.351598166719 -0.000000395094 -503.351598184813 -0.000000018094 -503.351598195233 -0.000000010420 -503.351598200847 -0.000000005614 -503.351598205600 -0.000000004753 -503.351598209863 -0.000000004263 -503.351598210880 -0.000000001017 -503.351598211091 -0.000000000211 -503.351598211188 -0.000000000097 -503.351598211251 -0.000000000063 -503.351598211362 -0.000000000111 -503.351598211543 -0.000000000181 -503.351598211661 -0.000000000118 -503.351598211678 -0.000000000018 -503.351598211678 0.000000000000 -503.351598212 32 0.0000 4.977435187746e+02 -2.541659417186e+03 8.530337548231e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.093345579142 -503.187989707258 -0.094644128116 -503.320534342921 -0.132544635662 -503.340388183079 -0.019853840158 -503.344735600875 -0.004347417796 -503.348185120992 -0.003449520117 -503.349418149863 -0.001233028871 -503.350212969175 -0.000794819312 -503.350861793905 -0.000648824729 -503.351461167849 -0.000599373944 -503.351874151021 -0.000412983172 -503.352019478651 -0.000145327630 -503.352146823445 -0.000127344794 -503.352178580596 -0.000031757151 -503.352190183145 -0.000011602549 -503.352192942918 -0.000002759773 -503.352153428789 0.000039514129 -503.352153839127 -0.000000410337 -503.352153855479 -0.000000016352 -503.352153863548 -0.000000008069 -503.352153867859 -0.000000004311 -503.352153871395 -0.000000003536 -503.352153875458 -0.000000004062 -503.352153877012 -0.000000001554 -503.352153877515 -0.000000000503 -503.352153877938 -0.000000000423 -503.352153878391 -0.000000000453 -503.352153879144 -0.000000000752 -503.352153879733 -0.000000000590 -503.352153879955 -0.000000000222 -503.352153879977 -0.000000000023 -503.352153879977 0.000000000000 -503.352153880 32 0.0000 4.977483497302e+02 -2.539881665871e+03 8.521410027501e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.093256842452 -503.188138713604 -0.094881871152 -503.321091260731 -0.132952547127 -503.340920906752 -0.019829646021 -503.345276338688 -0.004355431936 -503.348740028703 -0.003463690016 -503.349972034902 -0.001232006199 -503.350774081555 -0.000802046653 -503.351425208276 -0.000651126721 -503.352014820447 -0.000589612171 -503.352422612441 -0.000407791994 -503.352568125359 -0.000145512918 -503.352696252273 -0.000128126914 -503.352725749794 -0.000029497521 -503.352736642724 -0.000010892930 -503.352739272379 -0.000002629655 -503.352693852851 0.000045419529 -503.352694230709 -0.000000377858 -503.352694247592 -0.000000016883 -503.352694255405 -0.000000007813 -503.352694260237 -0.000000004832 -503.352694264460 -0.000000004223 -503.352694268955 -0.000000004494 -503.352694270217 -0.000000001262 -503.352694270594 -0.000000000377 -503.352694270941 -0.000000000346 -503.352694271294 -0.000000000353 -503.352694271893 -0.000000000599 -503.352694272446 -0.000000000553 -503.352694272619 -0.000000000173 -503.352694272638 -0.000000000019 -503.352694272642 -0.000000000003 -503.352694273 32 0.0000 4.977299693476e+02 -2.538153388942e+03 8.512865125286e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.093963322693 -503.188786271206 -0.094822948514 -503.321592949258 -0.132806678052 -503.341430512284 -0.019837563025 -503.345810360802 -0.004379848518 -503.349283578955 -0.003473218153 -503.350523459115 -0.001239880160 -503.351326427055 -0.000802967940 -503.351974984752 -0.000648557697 -503.352556191719 -0.000581206966 -503.352955261451 -0.000399069732 -503.353100624789 -0.000145363338 -503.353232856277 -0.000132231488 -503.353263948990 -0.000031092713 -503.353276784753 -0.000012835763 -503.353279718105 -0.000002933351 -503.353232226909 0.000047491196 -503.353232599459 -0.000000372551 -503.353232619996 -0.000000020537 -503.353232629366 -0.000000009370 -503.353232635429 -0.000000006064 -503.353232640594 -0.000000005165 -503.353232645148 -0.000000004554 -503.353232646157 -0.000000001010 -503.353232646374 -0.000000000217 -503.353232646482 -0.000000000108 -503.353232646532 -0.000000000050 -503.353232646623 -0.000000000092 -503.353232646783 -0.000000000160 -503.353232646912 -0.000000000128 -503.353232646952 -0.000000000040 -503.353232646959 -0.000000000007 -503.353232646963 -0.000000000004 -503.353232647 33 -0.0000 4.977294325200e+02 -2.536290877906e+03 8.503539666665e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.139499967150 -503.209593514648 -0.070093547498 -503.291494048165 -0.081900533517 -503.306520679291 -0.015026631126 -503.308383470464 -0.001862791173 -503.309351554466 -0.000968084002 -503.309549472881 -0.000197918416 -503.309602578649 -0.000053105768 -503.309614922174 -0.000012343525 -503.309618399823 -0.000003477649 -503.309619602033 -0.000001202210 -503.309567986747 0.000051615285 -503.309568319318 -0.000000332570 -503.309568341945 -0.000000022627 -503.309568350999 -0.000000009054 -503.309568359447 -0.000000008448 -503.309568363666 -0.000000004218 -503.309568365209 -0.000000001543 -503.309568365409 -0.000000000200 -503.309568365440 -0.000000000031 -503.309568365447 -0.000000000007 -503.309568365 21 0.8454 4.976017132469e+02 -2.564944113766e+03 8.648103852809e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8454 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.149472728327 -503.218387722505 -0.068914994178 -503.297386751780 -0.078999029275 -503.311841913387 -0.014455161607 -503.313489303530 -0.001647390143 -503.314257335793 -0.000768032263 -503.314404444333 -0.000147108540 -503.314442100081 -0.000037655748 -503.314449329675 -0.000007229594 -503.314398971282 0.000050358393 -503.314399694578 -0.000000723295 -503.314399887018 -0.000000192441 -503.314399986388 -0.000000099370 -503.314400077870 -0.000000091481 -503.314400088296 -0.000000010426 -503.314400089386 -0.000000001090 -503.314400089673 -0.000000000286 -503.314400089777 -0.000000000104 -503.314400089792 -0.000000000015 -503.314400089790 0.000000000002 -503.314400090 20 0.9322 4.975742157204e+02 -2.564553149813e+03 8.646307206932e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9322 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.160343559580 -503.228394137097 -0.068050577517 -503.305329291451 -0.076935154354 -503.319487494533 -0.014158203083 -503.321021537750 -0.001534043216 -503.321704063242 -0.000682525492 -503.321830092025 -0.000126028783 -503.321863979283 -0.000033887258 -503.321870483234 -0.000006503951 -503.321829865328 0.000040617906 -503.321830530229 -0.000000664901 -503.321830689320 -0.000000159091 -503.321830769435 -0.000000080115 -503.321830838461 -0.000000069026 -503.321830847302 -0.000000008841 -503.321830848480 -0.000000001178 -503.321830848794 -0.000000000314 -503.321830848896 -0.000000000102 -503.321830848910 -0.000000000014 -503.321830848919 -0.000000000009 -503.321830849 20 0.9814 4.975465416598e+02 -2.564243452545e+03 8.644876603239e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9814 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.171010284350 -503.238557179385 -0.067546895036 -503.314316785499 -0.075759606113 -503.328510372209 -0.014193586710 -503.330022855485 -0.001512483276 -503.330701768417 -0.000678912932 -503.330823178926 -0.000121410510 -503.330856790075 -0.000033611149 -503.330863180828 -0.000006390753 -503.330829715879 0.000033464949 -503.330830352876 -0.000000636997 -503.330830495252 -0.000000142376 -503.330830566143 -0.000000070891 -503.330830625785 -0.000000059642 -503.330830635024 -0.000000009239 -503.330830636390 -0.000000001366 -503.330830636742 -0.000000000353 -503.330830636854 -0.000000000111 -503.330830636870 -0.000000000016 -503.330830636869 0.000000000001 -503.330830637 20 1.0070 4.975178175681e+02 -2.564031469812e+03 8.643911081843e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0070 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.179563752490 -503.247234096502 -0.067670344012 -503.323333219275 -0.076099122773 -503.337979445487 -0.014646226212 -503.339563317351 -0.001583871864 -503.340309959414 -0.000746642063 -503.340435090795 -0.000125131381 -503.340470062113 -0.000034971318 -503.340476978903 -0.000006916790 -503.340441804163 0.000035174741 -503.340442445659 -0.000000641496 -503.340442590526 -0.000000144867 -503.340442661163 -0.000000070637 -503.340442721819 -0.000000060656 -503.340442732213 -0.000000010394 -503.340442733809 -0.000000001596 -503.340442734212 -0.000000000403 -503.340442734319 -0.000000000107 -503.340442734331 -0.000000000012 -503.340442734 19 1.0208 4.974901513591e+02 -2.563942932155e+03 8.643542106473e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0208 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.183212775631 -503.252076683587 -0.068863907956 -503.331427346854 -0.079350663267 -503.347119073466 -0.015691726612 -503.348913354203 -0.001794280737 -503.349824813961 -0.000911459758 -503.349958432328 -0.000133618367 -503.349997314149 -0.000038881821 -503.350006171870 -0.000008857721 -503.349959060144 0.000047111726 -503.349959747110 -0.000000686966 -503.349959914995 -0.000000167885 -503.349960000189 -0.000000085194 -503.349960072797 -0.000000072608 -503.349960085949 -0.000000013152 -503.349960087828 -0.000000001878 -503.349960088309 -0.000000000482 -503.349960088423 -0.000000000114 -503.349960088425 -0.000000000002 -503.349960088 19 1.0288 4.974659276774e+02 -2.563999079804e+03 8.643872309315e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0288 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.180435049734 -503.251230940165 -0.070795890431 -503.337308338612 -0.086077398447 -503.355144103039 -0.017835764427 -503.357536555473 -0.002392452434 -503.358757459281 -0.001220903808 -503.358904931822 -0.000147472541 -503.358951546171 -0.000046614349 -503.358964927556 -0.000013381385 -503.358967537117 -0.000002609560 -503.358898566582 0.000068970535 -503.358898976857 -0.000000410276 -503.358899026907 -0.000000050049 -503.358899050138 -0.000000023231 -503.358899072013 -0.000000021875 -503.358899076729 -0.000000004717 -503.358899077484 -0.000000000755 -503.358899077570 -0.000000000085 -503.358899077581 -0.000000000011 -503.358899077585 -0.000000000004 -503.358899078 20 1.0336 4.974475615001e+02 -2.564222005754e+03 8.645003412900e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0336 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.174165509585 -503.245609700483 -0.071444190897 -503.339804777838 -0.094195077355 -503.361368886421 -0.021564108583 -503.365031108084 -0.003662221663 -503.366767059936 -0.001735951852 -503.366936499846 -0.000169439910 -503.366993965836 -0.000057465990 -503.367016373295 -0.000022407459 -503.367020606154 -0.000004232859 -503.366932132780 0.000088473374 -503.366932608408 -0.000000475628 -503.366932682845 -0.000000074437 -503.366932719254 -0.000000036409 -503.366932754614 -0.000000035360 -503.366932761352 -0.000000006738 -503.366932762394 -0.000000001042 -503.366932762524 -0.000000000130 -503.366932762555 -0.000000000031 -503.366932762560 -0.000000000005 -503.366932763 20 1.0366 4.974373958450e+02 -2.564637350896e+03 8.647052946115e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0366 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.169251002694 -503.218886664338 -0.049635661643 -503.343896354027 -0.125009689690 -503.365110865170 -0.021214511142 -503.370896492410 -0.005785627240 -503.373681955403 -0.002785462993 -503.373843123152 -0.000161167749 -503.373914233768 -0.000071110616 -503.373950455086 -0.000036221318 -503.373957162010 -0.000006706924 -503.373852421023 0.000104740987 -503.373852976858 -0.000000555834 -503.373853082172 -0.000000105315 -503.373853138131 -0.000000055959 -503.373853190001 -0.000000051871 -503.373853198364 -0.000000008363 -503.373853199810 -0.000000001446 -503.373853200014 -0.000000000203 -503.373853200056 -0.000000000043 -503.373853200055 0.000000000001 -503.373853200 20 1.0383 4.974376955854e+02 -2.565274908983e+03 8.650159024908e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.167419336073 -503.215634040256 -0.048214704183 -503.332652869979 -0.117018829723 -503.362734284871 -0.030081414892 -503.372538784939 -0.009804500068 -503.379212892904 -0.006674107966 -503.379487645673 -0.000274752769 -503.379576101744 -0.000088456071 -503.379657270308 -0.000081168564 -503.379669831395 -0.000012561087 -503.379673369651 -0.000003538256 -503.379561398062 0.000111971589 -503.379561838110 -0.000000440048 -503.379561889147 -0.000000051037 -503.379561911178 -0.000000022031 -503.379561931242 -0.000000020064 -503.379561938845 -0.000000007604 -503.379561940332 -0.000000001486 -503.379561940426 -0.000000000094 -503.379561940447 -0.000000000021 -503.379561940450 -0.000000000003 -503.379561940 21 1.0392 4.974501453356e+02 -2.566159673868e+03 8.654438877198e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0392 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.167754625591 -503.214702438048 -0.046947812457 -503.313815834741 -0.099113396693 -503.347318429998 -0.033502595257 -503.368637819680 -0.021319389682 -503.381596775292 -0.012958955612 -503.383876733641 -0.002279958349 -503.383991745922 -0.000115012281 -503.384140160367 -0.000148414445 -503.384169628050 -0.000029467684 -503.384178740043 -0.000009111992 -503.384076175012 0.000102565031 -503.384076671843 -0.000000496831 -503.384076755648 -0.000000083805 -503.384076793964 -0.000000038315 -503.384076830781 -0.000000036817 -503.384076841707 -0.000000010926 -503.384076843453 -0.000000001746 -503.384076843588 -0.000000000135 -503.384076843620 -0.000000000032 -503.384076843624 -0.000000000004 -503.384076844 21 1.0393 4.974750600407e+02 -2.567298795416e+03 8.659928255302e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0393 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.168994689542 -503.215153127738 -0.046158438196 -503.294815024355 -0.079661896617 -503.310658578117 -0.015843553763 -503.356767506747 -0.046108928630 -503.368864186087 -0.012096679340 -503.386471037796 -0.017606851709 -503.387161169545 -0.000690131750 -503.387479322410 -0.000318152865 -503.387586462378 -0.000107139968 -503.387617203081 -0.000030740703 -503.387622439300 -0.000005236219 -503.387533882567 0.000088556733 -503.387534233686 -0.000000351119 -503.387534258021 -0.000000024334 -503.387534271696 -0.000000013675 -503.387534278131 -0.000000006436 -503.387534280652 -0.000000002521 -503.387534281551 -0.000000000899 -503.387534281676 -0.000000000125 -503.387534281699 -0.000000000024 -503.387534281700 -0.000000000000 -503.387534282 22 1.0390 4.975096769788e+02 -2.568638996017e+03 8.666377154886e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0390 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.170392529092 -503.216151707752 -0.045759178660 -503.281934090443 -0.065782382690 -503.264437420945 0.017496669497 -503.338588723391 -0.074151302446 -503.344936815341 -0.006348091950 -503.352143450274 -0.007206634932 -503.368423174114 -0.016279723841 -503.388799750534 -0.020376576419 -503.386804293417 0.001995457117 -503.388283405517 -0.001479112101 -503.389565387985 -0.001281982468 -503.390117223590 -0.000551835605 -503.390198082786 -0.000080859196 -503.390215558602 -0.000017475816 -503.390219890792 -0.000004332190 -503.390220905700 -0.000001014908 -503.390151540454 0.000069365246 -503.390151874098 -0.000000333644 -503.390151889348 -0.000000015250 -503.390151893604 -0.000000004256 -503.390151895453 -0.000000001848 -503.390151896074 -0.000000000622 -503.390151896346 -0.000000000272 -503.390151896434 -0.000000000088 -503.390151896444 -0.000000000010 -503.390151896448 -0.000000000004 -503.390151896 27 1.0385 4.975475782998e+02 -2.570047079592e+03 8.673156361579e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0385 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.171699396236 -503.217291584732 -0.045592188496 -503.275536824791 -0.058245240059 -503.232012229822 0.043524594969 -503.319960228743 -0.087947998921 -503.332961817850 -0.013001589107 -503.327074789333 0.005887028517 -503.311736146950 0.015338642382 -503.310217670552 0.001518476399 -503.309297498213 0.000920172339 -503.309336573245 -0.000039075033 -503.309326963234 0.000009610012 -503.309327213600 -0.000000250367 -503.309328537247 -0.000001323646 -503.309273753538 0.000054783708 -503.309275008161 -0.000001254622 -503.309279024336 -0.000004016175 -503.309274138236 0.000004886100 -503.309273872266 0.000000265970 -503.309273888157 -0.000000015892 -503.309273896695 -0.000000008538 -503.309273903807 -0.000000007111 -503.309273907999 -0.000000004193 -503.309273908614 -0.000000000615 -503.309273908757 -0.000000000143 -503.309273908783 -0.000000000026 -503.309273908785 -0.000000000002 -503.309273909 27 1.0004 4.974763237016e+02 -2.571044025266e+03 8.678322154685e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0004 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.172572332120 -503.218170796128 -0.045598464009 -503.261052742901 -0.042881946773 -503.207142433016 0.053910309886 -503.305702584993 -0.098560151978 -503.315631845430 -0.009929260436 -503.320465750402 -0.004833904973 -503.311140381404 0.009325368998 -503.311186778693 -0.000046397289 -503.311193107898 -0.000006329204 -503.311210494733 -0.000017386835 -503.311212278552 -0.000001783819 -503.311214509875 -0.000002231324 -503.311182056367 0.000032453508 -503.311182257838 -0.000000201471 -503.311181954103 0.000000303735 -503.311183095367 -0.000001141264 -503.311182512228 0.000000583139 -503.311182379972 0.000000132256 -503.311182386842 -0.000000006870 -503.311182390301 -0.000000003460 -503.311182391853 -0.000000001552 -503.311182392324 -0.000000000470 -503.311182392456 -0.000000000132 -503.311182392489 -0.000000000033 -503.311182392495 -0.000000000006 -503.311182392490 0.000000000005 -503.311182392 27 1.0005 4.975106112964e+02 -2.572358748690e+03 8.684726006737e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0005 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.172914710986 -503.218909738768 -0.045995027783 -503.258211033153 -0.039301294385 -503.207737825254 0.050473207899 -503.306484081514 -0.098746256260 -503.314796888678 -0.008312807164 -503.319542433694 -0.004745545016 -503.312716280697 0.006826152997 -503.312648302559 0.000067978138 -503.312665930028 -0.000017627469 -503.312684295583 -0.000018365555 -503.312689434345 -0.000005138762 -503.312691772118 -0.000002337772 -503.312666100258 0.000025671859 -503.312666448945 -0.000000348686 -503.312666484581 -0.000000035636 -503.312667691234 -0.000001206653 -503.312666527229 0.000001164005 -503.312666400408 0.000000126820 -503.312666405824 -0.000000005416 -503.312666408669 -0.000000002844 -503.312666410275 -0.000000001606 -503.312666410795 -0.000000000520 -503.312666410930 -0.000000000135 -503.312666410962 -0.000000000032 -503.312666410971 -0.000000000009 -503.312666410967 0.000000000004 -503.312666411 27 1.0005 4.975421996328e+02 -2.573651843141e+03 8.691064328712e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0005 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.174924852795 -503.229648381978 -0.054723529183 -503.238249902893 -0.008601520915 -503.186841860724 0.051408042169 -503.315054776513 -0.128212915789 -503.329222211971 -0.014167435457 -503.329877635418 -0.000655423448 -503.357763479101 -0.027885843683 -503.323126369645 0.034637109456 -503.329692025168 -0.006565655523 -503.320747548232 0.008944476936 -503.314393512276 0.006354035956 -503.314373219061 0.000020293215 -503.316973729661 -0.002600510600 -503.324977676060 -0.008003946399 -503.343664696101 -0.018687020041 -503.368193429436 -0.024528733335 -503.383121235842 -0.014927806406 -503.389024208727 -0.005902972885 -503.390757572697 -0.001733363970 -503.391524334865 -0.000766762168 -503.391685419090 -0.000161084226 -503.391770339418 -0.000084920328 -503.391820572869 -0.000050233451 -503.391784163200 0.000036409669 -503.325837605178 0.065946558023 -503.323364111698 0.002473493479 -503.329426883954 -0.006062772256 -503.353664872980 -0.024237989026 -503.375074187629 -0.021409314649 -503.385470560235 -0.010396372606 -503.389748817199 -0.004278256964 -503.391370660753 -0.001621843554 -503.392137170126 -0.000766509374 -503.391607869506 0.000529300620 -503.394398383961 -0.002790514454 -503.394407576676 -0.000009192715 -503.394407777091 -0.000000200416 -503.394407855003 -0.000000077911 -503.394407868670 -0.000000013667 -503.394407870616 -0.000000001946 -503.394407870688 -0.000000000073 -503.394407870733 -0.000000000044 -503.394407870734 -0.000000000002 -503.394407871 44 1.0379 4.976531859119e+02 -2.574719696476e+03 8.695987735675e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0379 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.175455076059 -503.231732626803 -0.056277550744 -503.254090926827 -0.022358300023 -503.244769043950 0.009321882877 -503.330115270707 -0.085346226758 -503.344849989113 -0.014734718406 -503.322186111580 0.022663877533 -503.319053044657 0.003133066923 -503.314998918273 0.004054126384 -503.314268954035 0.000729964238 -503.314327227313 -0.000058273278 -503.314299014653 0.000028212660 -503.314298206263 0.000000808389 -503.314299442210 -0.000001235946 -503.314274835523 0.000024606687 -503.314275124268 -0.000000288745 -503.314274970688 0.000000153580 -503.314275421632 -0.000000450945 -503.314275440489 -0.000000018857 -503.314275496714 -0.000000056225 -503.314276713696 -0.000001216982 -503.314275209364 0.000001504332 -503.314275162562 0.000000046802 -503.314275167443 -0.000000004881 -503.314275171739 -0.000000004296 -503.314275172294 -0.000000000555 -503.314275172439 -0.000000000145 -503.314275172460 -0.000000000021 -503.314275172460 -0.000000000000 -503.314275172 29 1.0005 4.975398836565e+02 -2.574285167326e+03 8.694334655865e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0005 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.176031051475 -503.232595796108 -0.056564744633 -503.258414026030 -0.025818229922 -503.260333943813 -0.001919917782 -503.340200985586 -0.079867041773 -503.354608070248 -0.014407084662 -503.340136356130 0.014471714118 -503.332432488321 0.007703867809 -503.329432356981 0.003000131340 -503.319282767847 0.010149589134 -503.319246166182 0.000036601664 -503.331843150426 -0.012596984244 -503.357001037203 -0.025157886777 -503.378086994620 -0.021085957417 -503.388924083343 -0.010837088723 -503.392854196361 -0.003930113018 -503.394465613847 -0.001611417486 -503.377865866651 0.016599747196 -503.372227992185 0.005637874466 -503.363071023615 0.009156968570 -503.363276771513 -0.000205747898 -503.364704756081 -0.001427984568 -503.364221403571 0.000483352510 -503.367290710262 -0.003069306691 -503.396435119992 -0.029144409731 -503.396615718845 -0.000180598853 -503.396623659523 -0.000007940678 -503.396624569524 -0.000000910001 -503.396625221422 -0.000000651899 -503.396625237906 -0.000000016484 -503.396625240024 -0.000000002118 -503.396625240650 -0.000000000625 -503.396625240807 -0.000000000158 -503.396625240828 -0.000000000021 -503.396625241 34 1.0381 4.976741626688e+02 -2.575696234206e+03 8.700725876590e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0381 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.178266879381 -503.235163246005 -0.056896366624 -503.268834685521 -0.033671439517 -503.270985359183 -0.002150673662 -503.348515358806 -0.077529999623 -503.361520512191 -0.013005153385 -503.368286984191 -0.006766472000 -503.395997945693 -0.027710961502 -503.397674708473 -0.001676762781 -503.397663757066 0.000010951408 -503.397806472883 -0.000142715817 -503.397885633220 -0.000079160337 -503.397937598460 -0.000051965240 -503.397939549436 -0.000001950976 -503.397900367479 0.000039181958 -503.397900749674 -0.000000382195 -503.397900795494 -0.000000045820 -503.397900811957 -0.000000016463 -503.397900827368 -0.000000015412 -503.397900831386 -0.000000004017 -503.397900832294 -0.000000000909 -503.397900832395 -0.000000000100 -503.397900832406 -0.000000000011 -503.397900832413 -0.000000000007 -503.397900832 24 1.0382 4.976606545238e+02 -2.575642150749e+03 8.700559024064e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0382 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.178464214656 -503.236973720650 -0.058509505995 -503.286236500425 -0.049262779774 -503.304012514027 -0.017776013602 -503.364209059898 -0.060196545871 -503.378491102467 -0.014282042570 -503.397371374790 -0.018880272322 -503.398615972081 -0.001244597291 -503.398742045450 -0.000126073370 -503.398808266743 -0.000066221293 -503.398823933232 -0.000015666489 -503.398826300125 -0.000002366893 -503.398792857462 0.000033442664 -503.398793199799 -0.000000342337 -503.398793218381 -0.000000018582 -503.398793228906 -0.000000010525 -503.398793232253 -0.000000003348 -503.398793233391 -0.000000001137 -503.398793233776 -0.000000000385 -503.398793233877 -0.000000000101 -503.398793233908 -0.000000000031 -503.398793233905 0.000000000003 -503.398793234 22 1.0384 4.976706656981e+02 -2.575880746088e+03 8.701693073632e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0384 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.180836465141 -503.239412097341 -0.058575632200 -503.293764353301 -0.054352255961 -503.322297393616 -0.028533040315 -503.370896285434 -0.048598891819 -503.386289520747 -0.015393235313 -503.399113352735 -0.012823831987 -503.399376605557 -0.000263252823 -503.399467241665 -0.000090636107 -503.399505143849 -0.000037902184 -503.399512641146 -0.000007497296 -503.399474195831 0.000038445314 -503.399474598090 -0.000000402259 -503.399474646780 -0.000000048690 -503.399474677682 -0.000000030902 -503.399474685130 -0.000000007448 -503.399474687586 -0.000000002456 -503.399474687820 -0.000000000234 -503.399474687894 -0.000000000073 -503.399474687898 -0.000000000005 -503.399474687900 -0.000000000002 -503.399474688 21 1.0383 4.976542080996e+02 -2.575953364098e+03 8.702129043423e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.181495332261 -503.240892111726 -0.059396779465 -503.302880793573 -0.061988681848 -503.340314492347 -0.037433698774 -503.377408627805 -0.037094135457 -503.393273838654 -0.015865210849 -503.399990011756 -0.006716173102 -503.400104742062 -0.000114730306 -503.400172580958 -0.000067838896 -503.400193309548 -0.000020728590 -503.400197279932 -0.000003970384 -503.400165313234 0.000031966698 -503.400165639898 -0.000000326664 -503.400165662608 -0.000000022711 -503.400165677640 -0.000000015032 -503.400165681368 -0.000000003728 -503.400165682554 -0.000000001186 -503.400165682794 -0.000000000240 -503.400165682851 -0.000000000057 -503.400165682875 -0.000000000024 -503.400165682873 0.000000000003 -503.400165683 21 1.0383 4.976736798133e+02 -2.576325133295e+03 8.703878564866e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.183626695029 -503.243773199327 -0.060146504298 -503.313889301624 -0.070116102297 -503.358154871361 -0.044265569737 -503.384130831596 -0.025975960235 -503.398590690669 -0.014459859073 -503.400657119875 -0.002066429206 -503.400732839920 -0.000075720045 -503.400785010381 -0.000052170461 -503.400794184185 -0.000009173804 -503.400796392672 -0.000002208487 -503.400757536646 0.000038856026 -503.400757830669 -0.000000294023 -503.400757844789 -0.000000014120 -503.400757853815 -0.000000009026 -503.400757856427 -0.000000002612 -503.400757857241 -0.000000000814 -503.400757857543 -0.000000000303 -503.400757857597 -0.000000000054 -503.400757857609 -0.000000000012 -503.400757857626 -0.000000000018 -503.400757858 21 1.0383 4.976555724053e+02 -2.576734221033e+03 8.706012326712e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.184665736092 -503.244934331112 -0.060268595020 -503.316741145739 -0.071806814628 -503.361331453953 -0.044590308214 -503.385596090967 -0.024264637013 -503.399576769108 -0.013980678141 -503.401172331793 -0.001595562685 -503.401241655053 -0.000069323260 -503.401290747545 -0.000049092492 -503.401298523943 -0.000007776398 -503.401300326494 -0.000001802552 -503.401258092221 0.000042234273 -503.401258377415 -0.000000285194 -503.401258388384 -0.000000010969 -503.401258395884 -0.000000007501 -503.401258397402 -0.000000001518 -503.401258397820 -0.000000000418 -503.401258397982 -0.000000000162 -503.401258398013 -0.000000000031 -503.401258398018 -0.000000000005 -503.401258398022 -0.000000000004 -503.401258398 21 1.0382 4.976850162204e+02 -2.577316301282e+03 8.708752394616e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0382 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 127.857 -0.344 128.263 2.780 -9.836 111.821 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 C C C C C C H H H H H H H H H H C C C C H H C H H H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 -0.05613 0.04163 -0.19524 0.04264 -0.00183 -0.01016 -0.00185 -0.02000 -0.00046 0.01391 -0.02176 -0.01946 0.00003 0.00037 0.00013 0.00012 -0.07789 0.11925 0.09723 -0.02741 -0.00949 -0.00821 0.00567 0.01382 0.00375 0.00186 0.00045 0.05283 -31.55208 23.40004 -109.74228 23.96586 -1.02865 -5.71241 -4.14038 -44.69652 -1.02713 31.08626 -48.62260 -43.49961 0.06968 0.83164 0.29049 0.27661 -43.78436 67.03080 54.65336 -15.40748 -21.20166 -18.34168 3.18474 30.89385 8.38031 4.16178 1.00460 -16.01388 -11.25857 8.34972 -39.15878 8.55162 -0.36705 -2.03833 -1.47739 -15.94883 -0.36650 11.09235 -17.34975 -15.52174 0.02486 0.29675 0.10365 0.09870 -15.62335 23.91826 19.50168 -5.49777 -7.56528 -6.54477 1.13639 11.02369 2.99030 1.48503 0.35847 -5.71415 -10.52464 7.80541 -36.60609 7.99415 -0.34312 -1.90545 -1.38108 -14.90916 -0.34261 10.36926 -16.21875 -14.50991 0.02324 0.27740 0.09690 0.09227 -14.60489 22.35907 18.23040 -5.13938 -7.07211 -6.11812 1.06231 10.30508 2.79537 1.38822 0.33510 -5.34165 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 0.000601 -0.005506 0.401547 0.009034 0.007597 0.002797 -0.000558 -0.002377 -0.008055 0.039638 -0.005475 0.001701 0.006346 0.004217 0.005576 0.005283 0.068342 -0.286627 -0.307379 0.000255 -0.028809 -0.025006 -0.003087 0.002343 0.008345 0.001752 0.006556 -0.267274 -0.023738 0.002822 -0.171682 -0.007464 -0.004795 -0.005484 0.000852 0.006646 0.001555 -0.001558 0.003465 -0.008495 0.000624 -0.003200 -0.007248 -0.003769 0.060211 -0.162445 -0.080461 -0.002073 0.018355 0.020871 0.011181 -0.001494 -0.002719 -0.000575 -0.002354 -0.000446 0.023136 0.002685 -0.229864 -0.001570 -0.002802 0.002688 -0.000294 -0.004268 0.006500 -0.038080 0.002010 0.006794 -0.006970 -0.001017 0.001671 -0.001514 -0.128552 0.449072 0.387840 0.001818 0.010454 0.004134 -0.008094 -0.000849 -0.005626 -0.001177 -0.004201 0.267719 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 -0.041204 -0.002498 -0.320274 0.004446 -0.002289 0.000876 -0.006632 0.005908 0.011863 -0.047635 0.006807 0.012486 -0.001328 -0.000277 -0.004835 -0.004457 0.021660 -0.128611 -0.022798 0.000607 -0.039274 0.030701 -0.002382 0.002548 0.005262 -0.002853 0.001494 0.011659 0.001136 -0.000802 0.331344 0.008742 -0.001510 -0.001128 0.007635 -0.012602 0.005512 -0.031414 0.010856 -0.000085 -0.003180 -0.000325 -0.000453 -0.006197 0.037618 -0.243203 -0.056942 0.004349 0.009639 -0.020572 -0.000972 0.006559 -0.001292 -0.005189 0.000983 -0.001665 -0.005271 0.011433 0.738682 0.001237 -0.009463 -0.006319 0.006957 0.003799 0.001661 -0.025508 -0.005580 -0.000437 -0.006291 -0.004322 -0.001208 -0.003148 -0.127492 0.387324 0.381960 -0.002256 -0.018110 -0.009723 -0.014746 0.003466 -0.000142 0.000424 -0.000351 0.354121 0.5963 0.8015 0.0456 -0.3328 0.1951 0.9226 0.7305 -0.5653 0.3831 -0.0547 0.0216 0.0331 -7.339 2.9 4.439 -2.619 1.035 1.584 -2.448 0.967 1.481 1 C 13 0.3341 0.6878 -0.6444 0.9353 -0.1574 0.3169 -0.1166 0.7086 0.6959 -0.0091 -0.0054 0.0145 -1.222 -0.719 1.941 -0.436 -0.257 0.692 -0.407 -0.24 0.647 2 C 13 -0.2964 -0.6621 0.6883 0.1758 0.6706 0.7207 0.9387 -0.3347 0.0824 -1.0831 0.5383 0.5448 -145.338 72.229 73.108 -51.86 25.773 26.087 -48.479 24.093 24.386 3 C 13 -0.3569 0.8922 0.2767 -0.3666 -0.4062 0.837 0.8592 0.1973 0.4721 -0.0089 -0.006 0.0149 -1.189 -0.805 1.994 -0.424 -0.287 0.711 -0.397 -0.269 0.665 4 C 13 0.1266 0.739 0.6617 -0.1722 -0.6406 0.7483 0.9769 -0.2087 0.0462 -0.0137 0.0056 0.008 -1.833 0.758 1.075 -0.654 0.27 0.384 -0.611 0.253 0.359 5 C 13 -0.0198 0.8791 0.4763 0.9387 -0.1477 0.3116 -0.3443 -0.4533 0.8222 -0.0089 0.0023 0.0066 -1.198 0.307 0.892 -0.428 0.109 0.318 -0.4 0.102 0.297 6 C 13 -0.5956 -0.5382 0.5964 0.7087 -0.7016 0.0746 0.3783 0.467 0.7992 -0.0142 0.0068 0.0074 -7.575 3.634 3.941 -2.703 1.297 1.406 -2.527 1.212 1.314 7 H 1 0.6677 -0.2686 0.6943 -0.3053 0.7518 0.5845 0.679 0.6022 -0.4199 -0.0179 0.0072 0.0107 -9.528 3.842 5.686 -3.4 1.371 2.029 -3.178 1.281 1.897 8 H 1 0.8335 -0.5287 -0.1606 -0.2171 -0.5806 0.7847 0.5081 0.6192 0.5987 -0.0166 0.0037 0.0129 -8.879 1.999 6.881 -3.168 0.713 2.455 -2.962 0.667 2.295 9 H 1 0.4231 0.5316 0.7337 0.3041 0.6795 -0.6677 0.8535 -0.5057 -0.1258 -0.0747 0.0022 0.0725 -39.845 1.166 38.679 -14.218 0.416 13.801 -13.291 0.389 12.902 10 H 1 0.743 -0.3947 -0.5405 0.4335 0.8991 -0.0606 0.5099 -0.1893 0.8392 -0.017 0.0071 0.0099 -9.064 3.801 5.263 -3.234 1.356 1.878 -3.023 1.268 1.756 11 H 1 -0.5575 0.8301 0.0133 0.0856 0.0415 0.9955 0.8258 0.5561 -0.0942 -0.0169 0.0068 0.0101 -9.011 3.611 5.399 -3.215 1.289 1.927 -3.006 1.205 1.801 12 H 1 0.1916 0.478 0.8572 -0.133 0.878 -0.4599 0.9724 0.0259 -0.2318 -0.0112 0.0041 0.0071 -5.97 2.199 3.772 -2.13 0.785 1.346 -1.991 0.733 1.258 13 H 1 0.0387 0.7881 0.6143 0.0455 -0.6155 0.7868 0.9982 -0.0025 -0.0597 -0.0066 0.0023 0.0042 -3.512 1.251 2.261 -1.253 0.446 0.807 -1.171 0.417 0.754 14 H 1 0.3155 0.9414 0.1197 -0.0299 -0.1162 0.9928 0.9485 -0.3168 -0.0085 -0.009 0.0018 0.0072 -4.814 0.975 3.839 -1.718 0.348 1.37 -1.606 0.325 1.281 15 H 1 0.4476 0.6633 0.5997 -0.1794 0.7236 -0.6665 0.876 -0.1907 -0.4429 -0.0096 2.0E-4 0.0094 -5.134 0.126 5.008 -1.832 0.045 1.787 -1.713 0.042 1.671 16 H 1 -0.1596 0.4453 0.881 0.986 0.0286 0.1642 0.0479 0.8949 -0.4436 -0.1998 0.0752 0.1246 -26.812 10.095 16.716 -9.567 3.602 5.965 -8.943 3.367 5.576 17 C 13 0.8478 0.5303 0.001 -0.4591 0.7349 -0.499 -0.2654 0.4226 0.8666 -0.3674 -0.3451 0.7125 -49.295 -46.309 95.604 -17.59 -16.524 34.114 -16.443 -15.447 31.89 18 C 13 0.9291 -0.288 0.232 0.3638 0.8246 -0.4333 -0.0665 0.487 0.8709 -0.3145 -0.2912 0.6058 -42.207 -39.08 81.287 -15.06 -13.945 29.005 -14.079 -13.036 27.114 19 C 13 -0.5629 0.5964 0.5723 0.5665 0.7825 -0.2582 0.6019 -0.1789 0.7783 -0.0048 -9.0E-4 0.0057 -0.645 -0.119 0.765 -0.23 -0.043 0.273 -0.215 -0.04 0.255 20 C 13 0.8692 0.4944 0.0093 -0.2306 0.3885 0.8921 -0.4374 0.7776 -0.4517 -0.051 1.0E-4 0.051 -27.233 0.041 27.193 -9.718 0.015 9.703 -9.084 0.014 9.071 21 H 1 0.881 -0.368 0.2974 -0.075 0.512 0.8557 0.4671 0.7762 -0.4234 -0.0448 1.0E-4 0.0447 -23.889 0.064 23.825 -8.524 0.023 8.501 -7.969 0.021 7.947 22 H 1 0.1488 0.4766 0.8664 0.9862 -0.0067 -0.1657 -0.0731 0.8791 -0.471 -0.0164 -0.0029 0.0193 -2.197 -0.39 2.587 -0.784 -0.139 0.923 -0.733 -0.13 0.863 23 C 13 -0.5161 -0.3006 0.8021 -0.4729 0.8807 0.0258 0.7142 0.366 0.5967 -0.0064 -0.0028 0.0091 -3.398 -1.473 4.87 -1.212 -0.525 1.738 -1.133 -0.491 1.625 24 H 1 0.187 -0.2723 0.9439 -0.3267 0.8889 0.3212 0.9265 0.3684 -0.0772 -0.0058 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