Gaussian 16 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 (5D, 7F) def2SVP 136.1064 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0908,.8236,-.8418;-1.4326,-.4781,-.3738;-1.5156,1.7089,-.5228;-2.209,.8615,-1.9325;-1.639,-.6622,1.0995;-1.3324,.2055,1.7077;-1.273,-1.609,1.5069;-1.2837,-1.3292,-1.037;-2.9761,-.7041,.504;-3.4187,.6133,-.0895;-3.6787,1.3928,.6495;-4.2729,.4939,-.7696;-3.5658,-1.6228,.4754;.6118,.0005,-.4401;1.3573,-1.1323,-.4025;1.0886,1.2001,-.0132;.9778,-2.1579,-.3921;2.3546,1.0643,.8031;.7798,2.1678,-.4192;3.2959,.161,-.0082;2.1617,.6072,1.7891;2.8562,2.0274,.979;4.1996,-.1018,.5617;3.6073,.6865,-.9276;2.7054,-1.0809,-.3867; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9679703.1.houk_pod_xgold.q/Gau-8232.inp" -scrdir="/work/9679703.1.houk_pod_xgold.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 E-TS-housan-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 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 1 12 1 12 1 1 1 1 16 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 1 0 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 (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 25 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. -10.30488 -10.30134 -10.29628 -10.29516 -10.28885 -10.27736 -1.15937 -0.97458 -0.89268 -0.85587 -0.81989 -0.75712 -0.72318 -0.71936 -0.66309 -0.62319 -0.61304 -0.59872 -0.58350 -0.55802 -0.53444 -0.52566 -0.51536 -0.50415 -0.47713 -0.46903 -0.46766 -0.45836 -0.43415 -0.42459 -0.41569 -0.39720 -0.39414 -0.33745 -0.31266 -0.23440 0.00985 0.12791 0.13785 0.15467 0.16170 0.16390 0.17717 0.19110 0.19519 0.20019 0.20925 0.21049 0.21351 0.23219 0.23264 0.23773 0.25539 0.27784 0.29338 0.29406 0.29908 0.31706 0.34739 0.35647 0.36620 0.41420 0.44747 0.45880 0.46919 0.48894 0.50611 0.52164 0.54620 0.55576 0.56019 0.57016 0.57705 0.59384 0.60777 0.61782 0.62590 0.63480 0.66318 0.66438 0.68275 0.68739 0.70304 0.71695 0.71889 0.72135 0.73487 0.73910 0.74778 0.75189 0.75406 0.75983 0.76111 0.77365 0.78188 0.78393 0.79314 0.79891 0.80028 0.81118 0.82137 0.84629 0.85994 0.86869 0.87706 0.90007 0.90802 0.94179 0.96401 0.99214 1.03359 1.06986 1.07825 1.10363 1.14834 1.17169 1.23728 1.23959 1.26991 1.29593 1.33358 1.35698 1.37338 1.41807 1.43583 1.47409 1.47838 1.52001 1.54516 1.56263 1.58813 1.63192 1.64596 1.68468 1.70710 1.71503 1.73592 1.75841 1.77974 1.78305 1.80579 1.80853 1.82272 1.84035 1.84584 1.85550 1.85970 1.87599 1.88965 1.89374 1.90002 1.90661 1.91488 1.92038 1.93129 1.95620 1.96753 1.99340 2.00358 2.01458 2.02696 2.04129 2.05049 2.05949 2.07830 2.09019 2.10638 2.12305 2.12703 2.15736 2.18105 2.18479 2.23547 2.25531 2.27298 2.27581 2.31314 2.32995 2.33973 2.34449 2.37095 2.40118 2.42405 2.44490 2.47367 2.51394 2.53787 2.56538 2.56900 2.59463 2.61328 2.63861 2.64820 2.72737 2.74284 2.76958 2.78469 2.83107 2.86930 2.87724 2.89699 2.91885 2.92464 2.93325 2.96721 2.97037 3.00883 3.01358 3.03697 3.06638 3.07841 3.10353 3.14663 3.18599 3.23673 3.27084 3.27342 3.55749 3.63114 -19.28411 -10.34925 -10.34570 -10.32047 -10.30959 -10.30601 -10.30208 -10.29585 -10.29574 -10.28477 -10.28389 -1.15569 -0.97924 -0.89070 -0.85446 -0.82119 -0.76018 -0.72521 -0.71068 -0.66652 -0.62618 -0.60969 -0.60070 -0.58196 -0.55553 -0.53623 -0.52690 -0.51658 -0.50162 -0.47907 -0.47014 -0.46383 -0.45834 -0.42701 -0.42463 -0.41841 -0.39796 -0.39260 -0.34663 -0.31211 -0.23749 0.01302 0.12926 0.13802 0.15042 0.16214 0.16518 0.17609 0.19016 0.19676 0.19927 0.20901 0.20967 0.21322 0.23222 0.23374 0.23768 0.25469 0.27897 0.29317 0.29585 0.29858 0.31609 0.34993 0.35409 0.36500 0.41485 0.44752 0.45910 0.46834 0.48920 0.50571 0.52182 0.54778 0.55574 0.55748 0.57134 0.57299 0.59576 0.60728 0.61801 0.62238 0.63629 0.65865 0.66707 0.68098 0.68944 0.70272 0.71872 0.71990 0.72142 0.73454 0.73750 0.74708 0.75268 0.75321 0.75901 0.76192 0.77435 0.78022 0.78331 0.79235 0.79859 0.79992 0.80981 0.82175 0.84809 0.85831 0.86831 0.87881 0.89970 0.90574 0.94154 0.96487 0.99237 1.03095 1.06998 1.07944 1.10400 1.14644 1.17100 1.23491 1.24014 1.26822 1.29512 1.33206 1.35766 1.37501 1.41910 1.43591 1.47220 1.47957 1.52043 1.54665 1.56317 1.58803 1.63053 1.64612 1.68407 1.70459 1.71322 1.73530 1.75719 1.77870 1.78296 1.80695 1.81162 1.82289 1.83920 1.84742 1.85484 1.85879 1.87420 1.88828 1.89232 1.89860 1.90740 1.91544 1.92123 1.93185 1.95643 1.96724 1.99385 2.00528 2.01423 2.02470 2.04019 2.05041 2.06008 2.07979 2.09421 2.10587 2.12521 2.12787 2.15725 2.18041 2.18523 2.23109 2.25800 2.27328 2.27486 2.31342 2.32804 2.34058 2.34474 2.36936 2.40153 2.42192 2.44613 2.46830 2.51317 2.53516 2.56473 2.56868 2.59355 2.61245 2.64009 2.65076 2.72819 2.74127 2.76783 2.78258 2.83044 2.87071 2.87517 2.89796 2.92079 2.92385 2.93306 2.96758 2.97200 3.00667 3.01224 3.03537 3.06735 3.07793 3.10495 3.15127 3.18651 3.23653 3.26883 3.27513 3.55813 3.63253 -0.3208 0.2258 0.5517 0.6770 -63.9912 -65.0446 -68.3126 4.8565 3.4596 -0.5266 1.7916 0.7382 -2.5298 4.8565 3.4596 -0.5266 23.7189 -7.5796 -1.0529 -0.1054 10.6943 0.2006 4.0012 -1.4696 0.2177 -1.6421 -2197.8530 -393.3698 -254.2057 41.3637 39.3162 5.5841 0.9828 8.4426 0.3623 -453.0328 -423.8862 -111.3947 -5.0927 -1.5232 -5.3197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.003,.8555,-.8326;-1.0747,-.2991,-.4064;-1.6262,1.8204,-.4535;-2.0568,.9489,-1.9268;-1.6639,-.7492,.9512;-1.3037,-.0538,1.7372;-1.3396,-1.7587,1.2466;-1.2255,-1.1288,-1.1153;-3.1252,-.6073,.7261;-3.3844,.5439,-.1919;-3.7723,1.4259,.3525;-4.1532,.3043,-.9465;-3.9116,-1.2798,1.1294;.4261,-.0249,-.3041;1.2751,-1.1155,-.4521;.956,1.1791,.1465;.9223,-2.1191,-.7196;2.3474,1.1529,.7052;.3343,2.0596,.2927;3.2226,.1831,-.0771;2.3089,.8404,1.7647;2.8232,2.1446,.6907;4.1673,-.0249,.4441;3.4638,.6164,-1.0645;2.607,-1.0782,-.2888; 0.000000 1.541595 0.000000 1.103082 2.190617 0.000000 1.099497 2.198614 1.765170 0.000000 2.423262 1.546902 2.928743 3.364694 0.000000 2.814238 2.169728 2.900991 3.872711 1.109571 0.000000 3.405505 2.221041 3.972730 4.232774 1.100706 1.774472 0.000000 2.149824 1.101658 3.048999 2.380437 2.146357 3.049368 2.447138 0.000000 2.414317 2.362642 3.087433 3.255966 1.485284 2.155565 2.187455 2.696583 0.000000 1.554369 2.468073 2.188440 2.221840 2.436947 2.899623 3.398871 2.882940 1.495029 0.000000 2.204673 3.290720 2.326202 2.892369 3.087857 3.193906 4.106008 3.894497 2.166157 1.106682 0.000000 2.222684 3.183242 2.987897 2.402336 3.302695 3.930692 4.120947 3.263977 2.164624 1.103627 1.757975 0.000000 3.471582 3.371697 4.164096 4.212801 2.316294 2.945078 2.618826 3.503794 1.110533 2.312874 2.818420 2.622435 0.000000 2.637129 1.529026 2.763865 3.121896 2.543322 2.675778 2.920355 2.145795 3.743234 3.854281 4.490226 4.635789 4.737596 0.000000 3.843824 2.487954 4.127544 4.187846 3.277381 3.545471 3.183705 2.587082 4.583528 4.952956 5.708078 5.632611 5.424917 1.390028 0.000000 3.133522 2.571888 2.727450 3.664580 3.351097 3.025966 3.887240 3.417258 4.492565 4.399659 4.739249 5.297545 5.541245 1.390468 2.392726 0.000000 4.173496 2.719983 4.699509 4.443561 3.369960 3.905946 3.018577 2.397968 4.556030 5.090903 5.979601 5.628911 5.243027 2.192011 1.097010 3.410232 0.000000 4.623697 3.879989 4.192507 5.134799 4.446200 3.981357 4.729056 4.613631 5.748666 5.833388 6.135918 6.760576 6.728437 2.469225 2.763036 1.499546 3.842779 0.000000 2.859911 2.835074 2.111279 3.446412 3.509393 3.039063 4.276832 3.818574 4.389544 4.044851 4.155662 4.975383 5.466150 2.170156 3.394241 1.087749 4.339634 2.246046 0.000000 5.322574 4.336809 5.131618 5.646328 5.079839 4.882126 5.131898 4.752360 6.447038 6.617852 7.117478 7.427880 7.381888 2.813469 2.370599 2.485886 3.317342 1.522659 3.464188 0.000000 5.033740 4.178638 4.622282 5.718304 4.355683 3.721714 4.509488 4.966337 5.718713 6.027399 6.270434 7.028289 6.602507 2.928108 3.131877 2.136232 4.105335 1.105295 2.748107 2.158506 0.000000 5.222504 4.729626 4.605598 5.665379 5.345705 4.791617 5.733592 5.510838 6.554219 6.471151 6.643221 7.398505 7.568120 3.382709 3.785618 2.171382 4.876719 1.100114 2.521988 2.143987 1.766032 0.000000 6.362117 5.317568 6.146093 6.731189 5.897827 5.621755 5.828856 5.721223 7.321078 7.599677 8.071550 8.442273 8.204383 3.815282 3.218269 3.442399 4.033647 2.183386 4.365708 1.098702 2.438490 2.563943 0.000000 5.476857 4.676412 5.265979 5.597440 5.676360 5.570215 5.835624 5.003758 6.936701 6.903906 7.417830 7.624264 7.924918 3.196418 2.857375 2.841141 3.749849 2.160077 3.703855 1.104971 3.064040 2.413824 1.783800 0.000000 5.028551 3.765015 5.133095 5.342598 4.459406 4.521882 4.289032 3.920900 5.840304 6.207801 6.883104 6.931345 6.674075 2.422021 1.342360 2.830315 2.026646 2.456260 3.917807 1.419426 2.826159 3.375359 2.020228 2.051227 0.000000 2.8923393 0.6002860 0.5594555 Grimme-D2 -0.0165662789 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= 234 234 234 234 234 MxSgAt= 25 MxSgA2= 25. 0 forward 136.1064 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0908,.8236,-.8418;-1.4326,-.4781,-.3738;-1.5156,1.7089,-.5228;-2.209,.8615,-1.9325;-1.639,-.6622,1.0995;-1.3324,.2055,1.7077;-1.273,-1.609,1.5069;-1.2837,-1.3292,-1.037;-2.9761,-.7041,.504;-3.4187,.6133,-.0895;-3.6787,1.3928,.6495;-4.2729,.4939,-.7696;-3.5658,-1.6228,.4754;.6118,.0005,-.4401;1.3573,-1.1323,-.4025;1.0886,1.2001,-.0132;.9778,-2.1579,-.3921;2.3546,1.0643,.8031;.7798,2.1678,-.4192;3.2959,.161,-.0082;2.1617,.6072,1.7891;2.8562,2.0274,.979;4.1996,-.1018,.5617;3.6073,.6865,-.9276;2.7054,-1.0809,-.3867; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0908,.8236,-.8418;-1.4326,-.4781,-.3738;-1.5156,1.7089,-.5228;-2.209,.8615,-1.9325;-1.639,-.6622,1.0995;-1.3324,.2055,1.7077;-1.273,-1.609,1.5069;-1.2837,-1.3292,-1.037;-2.9761,-.7041,.504;-3.4187,.6134,-.0895;-3.6787,1.3928,.6495;-4.2729,.4939,-.7696;-3.5658,-1.6229,.4754;.6118,.0005,-.4401;1.3572,-1.1323,-.4025;1.0886,1.2001,-.0132;.9778,-2.1579,-.3921;2.3546,1.0643,.8031;.7798,2.1678,-.4192;3.2959,.161,-.0082;2.1617,.6072,1.7891;2.8562,2.0274,.979;4.1996,-.1018,.5617;3.6073,.6865,-.9276;2.7054,-1.0809,-.3867; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165690917 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.121,.8469,-.8306;-1.4937,-.4663,-.3588;-1.5408,1.7298,-.5125;-2.2398,.8838,-1.9212;-1.6657,-.6382,1.1159;-1.3573,.2291,1.723;-1.3028,-1.587,1.521;-1.2929,-1.3045,-1.0249;-2.995,-.6828,.5044;-3.4489,.6378,-.0777;-3.7122,1.4153,.662;-4.3017,.5156,-.7591;-3.5899,-1.5991,.4882;.5971,.0275,-.4307;1.3271,-1.1099,-.3903;1.0586,1.2215,-.0028;.9455,-2.1347,-.3684;2.3238,1.086,.817;.7623,2.1874,-.4231;3.2652,.1831,.0029;2.1334,.629,1.8029;2.8254,2.0495,.9915;4.1682,-.0808,.573;3.5769,.709,-.916;2.6754,-1.0589,-.3779; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165727604 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1209,.848,-.8303;-1.5246,-.4765,-.3551;-1.5358,1.7279,-.513;-2.2406,.8844,-1.921;-1.6619,-.6361,1.1213;-1.3531,.2308,1.7275;-1.3023,-1.5868,1.5243;-1.2736,-1.3007,-1.0219;-2.9851,-.6836,.4938;-3.4494,.6402,-.0767;-3.7152,1.4157,.6638;-4.301,.5157,-.7592;-3.5851,-1.5972,.4909;.613,.0322,-.4325;1.3269,-1.1091,-.3889;1.0589,1.221,-.0037;.9428,-2.1329,-.3532;2.3229,1.0858,.8205;.7765,2.1848,-.4397;3.2643,.1833,.003;2.1349,.6286,1.8062;2.8245,2.0495,.9934;4.1665,-.0818,.5735;3.5763,.7098,-.9153;2.6754,-1.059,-.3806; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165773761 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1209,.8489,-.83;-1.5552,-.4869,-.352;-1.5298,1.7242,-.5128;-2.2412,.8857,-1.9207;-1.6577,-.6336,1.1269;-1.3503,.2332,1.7318;-1.3011,-1.5861,1.5281;-1.2579,-1.2966,-1.0165;-2.9769,-.6849,.4828;-3.4503,.6426,-.0754;-3.7177,1.4155,.6666;-4.301,.5164,-.7588;-3.5817,-1.5953,.495;.629,.036,-.4349;1.327,-1.108,-.387;1.0603,1.2215,-.0049;.9396,-2.13,-.3346;2.322,1.0855,.8247;.7927,2.1821,-.4577;3.2632,.1835,.0033;2.1352,.6281,1.81;2.8239,2.0494,.9964;4.1646,-.0831,.574;3.5756,.7114,-.9139;2.6758,-1.0591,-.3841; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165776130 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1212,.8497,-.8296;-1.5869,-.4981,-.3495;-1.5233,1.7192,-.5121;-2.2422,.8878,-1.9204;-1.6535,-.6306,1.1328;-1.3495,.2369,1.7355;-1.2988,-1.5844,1.5321;-1.2466,-1.2942,-1.0105;-2.9698,-.6867,.4714;-3.4517,.6454,-.0736;-3.7197,1.4147,.6708;-4.3019,.5185,-.7577;-3.5797,-1.5937,.4996;.6428,.0396,-.4385;1.3288,-1.1088,-.3848;1.0642,1.2251,-.0062;.9365,-2.1275,-.3212;2.3219,1.0854,.8284;.8023,2.1826,-.4665;3.2623,.1835,.0039;2.132,.6272,1.8126;2.8248,2.0486,1.001;4.1639,-.0838,.5741;3.5746,.7143,-.9116;2.6773,-1.0595,-.3871; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165754211 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1219,.8499,-.8292;-1.6181,-.51,-.3483;-1.5148,1.7115,-.5097;-2.2441,.8915,-1.9198;-1.6504,-.6273,1.1381;-1.3494,.2428,1.7372;-1.2961,-1.5811,1.5378;-1.238,-1.2924,-1.0032;-2.9652,-.6892,.4609;-3.4539,.6483,-.0712;-3.7217,1.4135,.6771;-4.3041,.5227,-.7557;-3.5792,-1.5925,.5054;.6568,.0439,-.4429;1.3314,-1.1092,-.3823;1.0693,1.2288,-.0084;.9336,-2.1249,-.3039;2.3222,1.0852,.8324;.8146,2.1849,-.4767;3.262,.1835,.0051;2.1278,.6258,1.8152;2.8271,2.0469,1.0079;4.1636,-.085,.5743;3.5734,.7178,-.9087;2.6796,-1.0602,-.3904; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165693444 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1236,.8488,-.8285;-1.6479,-.5225,-.349;-1.5068,1.7013,-.5053;-2.2469,.8967,-1.9188;-1.6494,-.6235,1.1419;-1.3517,.2515,1.7338;-1.2938,-1.5755,1.5445;-1.2384,-1.2941,-.9974;-2.9649,-.6923,.4529;-3.457,.6514,-.0678;-3.722,1.4125,.6848;-4.308,.5295,-.7522;-3.5831,-1.5919,.5125;.6721,.049,-.4486;1.3351,-1.109,-.3791;1.0764,1.2335,-.0119;.9324,-2.1213,-.2886;2.3233,1.0848,.837;.8247,2.1893,-.4813;3.2626,.1834,.007;2.1221,.6233,1.8172;2.8314,2.0441,1.0166;4.1646,-.0862,.5748;3.5729,.7214,-.9049;2.6832,-1.0612,-.3938; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165543192 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.127,.8457,-.8274;-1.67,-.534,-.353;-1.4949,1.6842,-.4973;-2.2532,.9057,-1.9169;-1.6519,-.6202,1.1419;-1.3565,.263,1.7244;-1.2922,-1.5668,1.5543;-1.2353,-1.2998,-.9924;-2.9723,-.6958,.4501;-3.4617,.654,-.063;-3.722,1.4105,.6966;-4.3149,.5408,-.7461;-3.5927,-1.5919,.525;.686,.0543,-.456;1.3403,-1.1074,-.3761;1.086,1.2397,-.0166;.9296,-2.1151,-.2587;2.3253,1.0834,.8423;.8493,2.1955,-.498;3.2646,.1832,.0098;2.1137,.618,1.8192;2.8374,2.0388,1.0319;4.1666,-.0889,.5763;3.5736,.7276,-.8986;2.6882,-1.062,-.3976; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165337111 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1317,.8414,-.8264;-1.692,-.5459,-.3558;-1.4967,1.6747,-.492;-2.2592,.9089,-1.9153;-1.657,-.6169,1.1404;-1.3645,.2741,1.7089;-1.295,-1.5594,1.5587;-1.2659,-1.3107,-.9956;-2.9792,-.6978,.4496;-3.4658,.6564,-.0581;-3.7163,1.4132,.7033;-4.3223,.5507,-.7388;-3.6083,-1.5892,.5348;.7008,.0609,-.463;1.3463,-1.1052,-.3725;1.0964,1.2441,-.0233;.9351,-2.1103,-.2645;2.3287,1.0823,.846;.8447,2.2035,-.4804;3.2693,.1827,.0134;2.1067,.6125,1.8174;2.8447,2.0344,1.0415;4.1717,-.0897,.5794;3.5793,.7284,-.8939;2.6942,-1.0626,-.3993; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0164978655 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1385,.8352,-.8261;-1.7064,-.5553,-.3609;-1.4903,1.6573,-.4883;-2.2707,.9126,-1.9138;-1.664,-.6156,1.1361;-1.369,.2823,1.6946;-1.2998,-1.5524,1.5662;-1.263,-1.3227,-.9971;-2.9935,-.6989,.4535;-3.4719,.6589,-.052;-3.7136,1.4153,.7136;-4.3322,.5624,-.7291;-3.6236,-1.5862,.5499;.7104,.0657,-.4717;1.3536,-1.101,-.3723;1.108,1.2504,-.0275;.9353,-2.1033,-.2439;2.333,1.0803,.8499;.8683,2.2121,-.4935;3.2754,.182,.0176;2.1008,.6056,1.8173;2.852,2.0285,1.057;4.1757,-.0935,.5854;3.588,.7317,-.8862;2.7012,-1.0628,-.4006; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0164591681 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1467,.8297,-.826;-1.7247,-.5651,-.3632;-1.4917,1.6466,-.4904;-2.2827,.9105,-1.9128;-1.6715,-.6155,1.1332;-1.372,.2832,1.6858;-1.3085,-1.5511,1.5661;-1.2881,-1.3315,-.9973;-3.0032,-.6993,.4548;-3.4782,.6617,-.046;-3.7124,1.4183,.721;-4.341,.5704,-.7206;-3.6385,-1.5824,.5638;.7218,.0728,-.4798;1.3603,-1.0965,-.3719;1.1204,1.2542,-.0341;.9387,-2.0959,-.2378;2.3382,1.0782,.8533;.8862,2.217,-.5008;3.2832,.1811,.0228;2.0976,.6001,1.8164;2.8576,2.0243,1.0674;4.1807,-.0974,.5931;3.5995,.7326,-.8787;2.7083,-1.0622,-.4008; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0164097645 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.156,.8236,-.8273;-1.7407,-.5732,-.3663;-1.494,1.6365,-.4944;-2.2974,.9066,-1.9133;-1.6794,-.6169,1.1299;-1.3757,.2846,1.6765;-1.3173,-1.5512,1.5666;-1.2929,-1.3419,-1.0015;-3.0165,-.6989,.46;-3.4849,.6645,-.0402;-3.7096,1.4229,.7279;-4.3517,.5794,-.7107;-3.6544,-1.5781,.5741;.7315,.0783,-.4881;1.3675,-1.092,-.3733;1.1335,1.2589,-.04;.9433,-2.0897,-.2409;2.3444,1.0771,.8557;.8976,2.2237,-.4975;3.2917,.1797,.0284;2.0943,.5956,1.8148;2.8657,2.0206,1.0773;4.1859,-.1017,.6026;3.6137,.7318,-.8707;2.7156,-1.0616,-.3997; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0163592014 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1661,.8178,-.8288;-1.7534,-.5804,-.3689;-1.4955,1.6252,-.5002;-2.3143,.9014,-1.9139;-1.6877,-.619,1.1273;-1.3788,.2846,1.6677;-1.3267,-1.552,1.5677;-1.3273,-1.3515,-1.0001;-3.0272,-.6988,.4629;-3.4918,.6671,-.0343;-3.7068,1.4258,.7368;-4.364,.5892,-.6988;-3.6726,-1.5729,.5916;.7397,.084,-.4968;1.3746,-1.0871,-.3759;1.1459,1.2629,-.0452;.9462,-2.0836,-.2354;2.3505,1.0758,.8582;.9223,2.2303,-.5093;3.3006,.1783,.0346;2.0916,.5912,1.8133;2.8733,2.0163,1.0887;4.1901,-.1073,.6142;3.6304,.7316,-.8609;2.7228,-1.0606,-.3986; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0163050241 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.176,.8124,-.8312;-1.7722,-.5876,-.3698;-1.5014,1.6192,-.5108;-2.3309,.8925,-1.9156;-1.6943,-.6217,1.1252;-1.3813,.28,1.6648;-1.3364,-1.5562,1.5646;-1.3232,-1.3586,-1.0044;-3.0381,-.6979,.4666;-3.4984,.6702,-.0285;-3.7037,1.431,.7426;-4.3745,.5966,-.6881;-3.6839,-1.5687,.5954;.7491,.0902,-.5038;1.381,-1.0828,-.3784;1.1586,1.266,-.0516;.9519,-2.0778,-.246;2.357,1.0753,.8599;.9337,2.234,-.5087;3.3095,.1766,.0411;2.0909,.5892,1.8121;2.8798,2.0144,1.0948;4.1941,-.1127,.6263;3.6474,.729,-.8521;2.7296,-1.0597,-.3969; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0162464918 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1875,.8061,-.8341;-1.78,-.5927,-.373;-1.5046,1.6101,-.5221;-2.352,.8832,-1.9176;-1.7031,-.6248,1.1226;-1.3843,.2785,1.6585;-1.3464,-1.5592,1.564;-1.3529,-1.3676,-1.0037;-3.0507,-.6974,.4722;-3.5052,.6729,-.0225;-3.6991,1.4349,.7514;-4.3878,.6071,-.6744;-3.7029,-1.5643,.6104;.7564,.0947,-.5124;1.3881,-1.0782,-.383;1.1711,1.2705,-.0563;.9553,-2.0734,-.2502;2.3635,1.0752,.8618;.9522,2.241,-.513;3.3184,.1745,.0483;2.0889,.5881,1.8112;2.8886,2.0118,1.1031;4.1969,-.1195,.6406;3.6665,.7267,-.8409;2.7365,-1.0589,-.3952; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0161912274 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.198,.8014,-.8368;-1.8003,-.5994,-.3726;-1.5107,1.6038,-.5325;-2.3681,.8749,-1.9195;-1.7097,-.6276,1.1216;-1.3877,.2744,1.6559;-1.354,-1.5627,1.5618;-1.3605,-1.373,-1.0049;-3.0591,-.6972,.4736;-3.5117,.6757,-.0166;-3.6961,1.4383,.7579;-4.3979,.614,-.6635;-3.714,-1.5603,.6176;.7663,.1014,-.5199;1.3945,-1.0738,-.387;1.1835,1.2732,-.062;.9593,-2.0678,-.2553;2.3701,1.0751,.8636;.9682,2.2449,-.5182;3.3273,.1724,.0554;2.0888,.5886,1.811;2.8949,2.0106,1.1075;4.2008,-.1254,.6526;3.6821,.724,-.8315;2.7434,-1.0582,-.3933; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0161297820 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2098,.7953,-.8398;-1.8092,-.6042,-.376;-1.516,1.5958,-.543;-2.3879,.8667,-1.9215;-1.7183,-.631,1.1188;-1.391,.2712,1.6509;-1.363,-1.5662,1.5594;-1.3799,-1.3819,-1.0066;-3.0732,-.6962,.4814;-3.5189,.6783,-.0106;-3.6931,1.4428,.7649;-4.4103,.6222,-.6511;-3.7272,-1.5579,.6223;.775,.1063,-.5285;1.4017,-1.0696,-.3916;1.1963,1.2775,-.0672;.9638,-2.0624,-.2652;2.3767,1.0754,.8654;.9836,2.2504,-.521;3.3358,.17,.0629;2.0876,.5893,1.811;2.9032,2.0093,1.1133;4.204,-.1318,.6661;3.6994,.7212,-.8208;2.7503,-1.0579,-.3911; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0160696478 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2209,.7907,-.8424;-1.8278,-.6101,-.3754;-1.5223,1.5897,-.5553;-2.4075,.8568,-1.9229;-1.7251,-.6336,1.1182;-1.3936,.2678,1.6481;-1.3719,-1.5702,1.5574;-1.3916,-1.387,-1.0069;-3.0794,-.6966,.4801;-3.5252,.6806,-.0047;-3.6893,1.4453,.7728;-4.4218,.6304,-.6386;-3.7494,-1.5511,.6488;.7843,.1123,-.536;1.4081,-1.0651,-.3968;1.2082,1.2808,-.0721;.9668,-2.0573,-.2719;2.3831,1.0757,.8666;1.001,2.2558,-.5253;3.3445,.1676,.0703;2.0874,.5905,1.8102;2.9107,2.008,1.1179;4.2062,-.1385,.6806;3.7182,.7173,-.8101;2.7569,-1.0575,-.3887; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0160135813 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.232,.7851,-.8459;-1.8369,-.6149,-.3783;-1.5273,1.5831,-.5687;-2.4279,.8463,-1.9252;-1.7319,-.6369,1.1155;-1.3971,.2643,1.6437;-1.3799,-1.5738,1.5553;-1.4127,-1.3948,-1.0085;-3.093,-.6952,.4897;-3.5314,.6832,.0011;-3.6841,1.4488,.7802;-4.4341,.6387,-.6247;-3.7451,-1.5508,.6275;.7929,.1178,-.544;1.4143,-1.0613,-.401;1.2197,1.2845,-.0776;.9707,-2.0526,-.2786;2.3889,1.0761,.8685;1.0195,2.2603,-.5326;3.3524,.1651,.0781;2.086,.5913,1.8104;2.9179,2.0067,1.1232;4.2072,-.1459,.6962;3.7376,.714,-.798;2.7631,-1.0569,-.3873; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0159489844 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.244,.7799,-.849;-1.8502,-.6188,-.3787;-1.5348,1.5774,-.5832;-2.4498,.8354,-1.9268;-1.739,-.6399,1.1144;-1.4001,.2608,1.641;-1.3873,-1.5774,1.553;-1.4245,-1.4019,-1.0095;-3.0997,-.6957,.4892;-3.5376,.6856,.0082;-3.6789,1.4518,.7888;-4.4454,.6477,-.6102;-3.7714,-1.5482,.6547;.8009,.1229,-.5513;1.4204,-1.057,-.4061;1.2321,1.2884,-.0832;.9745,-2.0475,-.2912;2.3949,1.0769,.8695;1.0347,2.2647,-.5367;3.3605,.162,.0864;2.0841,.5938,1.8096;2.9252,2.0059,1.1273;4.208,-.1536,.7116;3.7558,.7093,-.7858;2.769,-1.0565,-.3848; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0158898904 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2555,.7756,-.8515;-1.8652,-.6244,-.3807;-1.5412,1.5706,-.5906;-2.4654,.8306,-1.9282;-1.7457,-.6428,1.1123;-1.402,.257,1.6376;-1.3937,-1.5808,1.5498;-1.4399,-1.4068,-1.0116;-3.1114,-.6953,.496;-3.5444,.6872,.0133;-3.6788,1.4543,.7933;-4.4543,.652,-.6013;-3.7778,-1.5447,.6581;.8114,.1295,-.5606;1.4272,-1.0527,-.4118;1.2449,1.292,-.0889;.9767,-2.0424,-.294;2.4012,1.0772,.8717;1.0496,2.27,-.5397;3.3684,.1593,.0944;2.0831,.5963,1.8102;2.932,2.0052,1.1312;4.2115,-.1595,.7232;3.7689,.706,-.7756;2.7758,-1.0567,-.3822; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0158216230 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2682,.77,-.8534;-1.8782,-.6293,-.3817;-1.5483,1.5622,-.5988;-2.4853,.8238,-1.9291;-1.7535,-.6454,1.1104;-1.406,.2551,1.6323;-1.4017,-1.5834,1.5483;-1.4562,-1.4141,-1.0116;-3.1205,-.6952,.4985;-3.5521,.6893,.0199;-3.6753,1.4575,.8018;-4.4678,.6596,-.5878;-3.7916,-1.5413,.6693;.8208,.1351,-.5698;1.434,-1.0479,-.4171;1.258,1.2964,-.0946;.9813,-2.0356,-.3088;2.4075,1.0776,.8727;1.0692,2.276,-.5471;3.3769,.1562,.1026;2.0813,.5973,1.8089;2.9399,2.0038,1.1366;4.2135,-.1667,.7386;3.7873,.7015,-.7642;2.7823,-1.0568,-.3788; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0157573662 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.28,.7662,-.8555;-1.8921,-.6335,-.3837;-1.5569,1.5578,-.609;-2.5035,.8165,-1.93;-1.76,-.6484,1.1081;-1.4075,.2503,1.6291;-1.4088,-1.5873,1.5444;-1.4711,-1.4184,-1.0146;-3.1318,-.6952,.5052;-3.5594,.6901,.025;-3.678,1.4592,.8051;-4.4765,.6619,-.5788;-3.8045,-1.5382,.6812;.8317,.1422,-.5796;1.4409,-1.0437,-.4231;1.2714,1.3001,-.101;.9826,-2.031,-.3115;2.4138,1.0779,.8747;1.0828,2.2809,-.5473;3.3848,.1532,.1109;2.08,.5996,1.8092;2.9469,2.0027,1.1407;4.2157,-.1732,.7521;3.8028,.6971,-.7528;2.7887,-1.0573,-.3758; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0156870327 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2929,.761,-.8576;-1.906,-.6386,-.3836;-1.5641,1.5503,-.6187;-2.5248,.8084,-1.9305;-1.7671,-.6507,1.1073;-1.4117,.2497,1.6239;-1.4162,-1.5895,1.544;-1.4893,-1.4257,-1.0142;-3.139,-.6953,.506;-3.567,.6922,.0317;-3.6724,1.4617,.8158;-4.4917,.6708,-.5634;-3.8122,-1.537,.6826;.8408,.1472,-.5885;1.4472,-1.0387,-.4288;1.2839,1.3047,-.1064;.9879,-2.0238,-.3291;2.4198,1.0785,.8753;1.1077,2.2872,-.5598;3.3929,.1497,.1194;2.0779,.6011,1.8073;2.955,2.0011,1.146;4.2162,-.1812,.7687;3.8227,.6914,-.7403;2.7948,-1.0574,-.3721; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0156234009 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3046,.7574,-.8599;-1.9163,-.6413,-.387;-1.5743,1.5466,-.6283;-2.5435,.8024,-1.9312;-1.7728,-.6537,1.1038;-1.4123,.2442,1.6209;-1.4221,-1.5933,1.5391;-1.502,-1.4299,-1.0184;-3.1512,-.6953,.515;-3.5737,.6921,.0367;-3.676,1.4623,.8178;-4.4989,.6717,-.5548;-3.8285,-1.5337,.702;.8518,.1549,-.5979;1.4535,-1.0351,-.4342;1.2975,1.3083,-.1139;.9885,-2.0199,-.3341;2.425,1.0789,.8777;1.1214,2.2905,-.5616;3.3998,.1464,.1285;2.0744,.6034,1.8076;2.9611,1.9998,1.151;4.216,-.1888,.7841;3.8387,.6868,-.7272;2.8004,-1.0578,-.3697; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0155560244 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3176,.753,-.8619;-1.9324,-.6466,-.3858;-1.5831,1.5418,-.6401;-2.5654,.7928,-1.9316;-1.7782,-.6558,1.1038;-1.4148,.243,1.6169;-1.4281,-1.5963,1.5372;-1.5215,-1.4354,-1.0184;-3.1554,-.6955,.5142;-3.5812,.694,.0433;-3.6722,1.4649,.8272;-4.5132,.678,-.54;-3.8317,-1.5326,.6996;.861,.1596,-.6068;1.4592,-1.03,-.4405;1.3096,1.3132,-.119;.9918,-2.0133,-.3433;2.4307,1.0797,.8778;1.1444,2.298,-.57;3.4074,.1424,.1374;2.0722,.6064,1.8055;2.9691,1.9984,1.1552;4.2149,-.1977,.8018;3.8592,.6801,-.7134;2.806,-1.0582,-.3662; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165633991 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1206,.8443,-.8311;-1.4315,-.4459,-.3667;-1.5503,1.7319,-.511;-2.2381,.8832,-1.9217;-1.6722,-.6422,1.1052;-1.3675,.2259,1.7145;-1.3031,-1.5871,1.5149;-1.3344,-1.3099,-1.0271;-3.0171,-.6815,.5256;-3.4484,.6328,-.0794;-3.7052,1.4142,.659;-4.304,.5161,-.7581;-3.6017,-1.6026,.4847;.5665,.0175,-.4275;1.3275,-1.1108,-.3926;1.0586,1.2226,-.0016;.9501,-2.1371,-.3938;2.3254,1.0865,.8111;.7373,2.1921,-.3933;3.2666,.1828,.0027;2.13,.6295,1.7973;2.8271,2.0493,.9886;4.171,-.079,.5723;3.5778,.7079,-.9171;2.6754,-1.0588,-.3734; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165609322 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1201,.8429,-.8313;-1.4003,-.4356,-.3707;-1.555,1.7328,-.5103;-2.2372,.8831,-1.922;-1.675,-.6441,1.0997;-1.3734,.2242,1.7108;-1.3031,-1.5871,1.512;-1.3542,-1.3108,-1.0264;-3.029,-.6811,.5361;-3.4482,.6302,-.0801;-3.7012,1.4136,.6575;-4.3052,.5166,-.7575;-3.6085,-1.6041,.484;.5515,.0124,-.4259;1.3276,-1.1109,-.3936;1.0585,1.2231,-.0013;.9523,-2.1379,-.4051;2.3261,1.0868,.8085;.7258,2.194,-.3792;3.2673,.1826,.0026;2.1283,.6297,1.7947;2.8278,2.0492,.9872;4.1721,-.0782,.5721;3.5782,.7074,-.9176;2.6753,-1.0588,-.3715; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165585068 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1191,.8414,-.8316;-1.3692,-.4251,-.3746;-1.5603,1.7343,-.5099;-2.236,.883,-1.9223;-1.6773,-.6458,1.0938;-1.3802,.222,1.708;-1.303,-1.587,1.5092;-1.3712,-1.3084,-1.0241;-3.0413,-.6807,.5466;-3.448,.6273,-.0808;-3.6966,1.4132,.6557;-4.3065,.5172,-.7569;-3.616,-1.6053,.4841;.5367,.0072,-.4241;1.3274,-1.1109,-.3946;1.0583,1.2232,-.0012;.9545,-2.1384,-.4156;2.3267,1.0869,.8059;.7148,2.1955,-.3651;3.2678,.1825,.0025;2.1265,.63,1.7922;2.8282,2.0492,.9858;4.173,-.0775,.5719;3.5787,.7068,-.918;2.6751,-1.0587,-.3697; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165561202 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1176,.8399,-.8318;-1.3381,-.4145,-.3782;-1.5662,1.7368,-.5098;-2.2348,.883,-1.9226;-1.6795,-.6473,1.0873;-1.3875,.2194,1.7061;-1.303,-1.5868,1.5061;-1.384,-1.3035,-1.0211;-3.0536,-.6805,.5573;-3.4476,.6241,-.0814;-3.6917,1.413,.6534;-4.3076,.5179,-.7565;-3.624,-1.6064,.4848;.5221,.002,-.4219;1.327,-1.1108,-.3956;1.0576,1.2229,-.0013;.9566,-2.1389,-.426;2.3272,1.0871,.8034;.7038,2.1967,-.3508;3.2684,.1824,.0024;2.1249,.6304,1.7897;2.8283,2.0493,.9841;4.1738,-.0769,.5718;3.5792,.7061,-.9186;2.6746,-1.0586,-.368; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165542171 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1156,.8384,-.832;-1.3073,-.4037,-.3814;-1.573,1.7406,-.5103;-2.2334,.8828,-1.9229;-1.6815,-.6488,1.0803;-1.3953,.2161,1.705;-1.303,-1.5865,1.5027;-1.392,-1.296,-1.0182;-3.0657,-.6801,.5682;-3.447,.6207,-.0822;-3.6865,1.413,.6507;-4.3084,.5186,-.7563;-3.6323,-1.6074,.4857;.5077,-.0032,-.4192;1.3262,-1.1106,-.3968;1.0565,1.2222,-.0016;.9589,-2.1395,-.4366;2.3276,1.0871,.8007;.6925,2.1974,-.3358;3.2691,.1823,.0022;2.1234,.6308,1.7871;2.828,2.0495,.9819;4.1745,-.0763,.5717;3.5798,.7051,-.9193;2.6739,-1.0583,-.3662; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165533685 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1129,.8369,-.8322;-1.2767,-.3927,-.3842;-1.5808,1.7455,-.5114;-2.2317,.8823,-1.9232;-1.6835,-.6502,1.0728;-1.4034,.2122,1.7045;-1.3031,-1.5862,1.4988;-1.3947,-1.2865,-1.0156;-3.0773,-.6798,.5794;-3.4462,.617,-.083;-3.6811,1.4131,.6475;-4.3087,.5193,-.7565;-3.6407,-1.6083,.4868;.4934,-.0083,-.416;1.3249,-1.1104,-.3981;1.0547,1.2209,-.002;.9612,-2.1401,-.4475;2.3279,1.0871,.7977;.6805,2.1977,-.3201;3.2697,.1823,.002;2.1221,.6314,1.7843;2.8273,2.0499,.9793;4.175,-.0759,.5718;3.5806,.7038,-.9201;2.6728,-1.0579,-.3644; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165541303 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1096,.8356,-.8325;-1.2466,-.3815,-.3865;-1.5894,1.7516,-.5131;-2.2297,.8814,-1.9235;-1.6853,-.6516,1.0648;-1.4117,.2076,1.7045;-1.3032,-1.586,1.4941;-1.3919,-1.2752,-1.0139;-3.0885,-.6794,.5908;-3.4451,.6131,-.0839;-3.6755,1.4132,.6437;-4.3086,.5198,-.757;-3.6491,-1.6089,.4882;.4795,-.0133,-.4122;1.3231,-1.1102,-.3996;1.0523,1.2191,-.0025;.9635,-2.1408,-.4589;2.3279,1.0871,.7945;.6676,2.1972,-.3033;3.2703,.1823,.0017;2.1212,.6321,1.7814;2.826,2.0504,.9761;4.1754,-.0755,.5719;3.5816,.7023,-.9211;2.6713,-1.0573,-.3624; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165570016 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1054,.8344,-.8328;-1.2172,-.37,-.3883;-1.5989,1.7589,-.5156;-2.2271,.8799,-1.9238;-1.6869,-.6529,1.0565;-1.4201,.2024,1.7049;-1.3033,-1.5861,1.4885;-1.3836,-1.2624,-1.0134;-3.0991,-.6789,.6024;-3.4435,.6088,-.0851;-3.6697,1.4133,.6392;-4.3078,.5199,-.758;-3.6575,-1.6091,.4901;.4662,-.0182,-.4077;1.3207,-1.1101,-.4013;1.0492,1.2167,-.003;.9656,-2.1416,-.4711;2.3277,1.087,.791;.6533,2.1959,-.2851;3.2709,.1823,.0012;2.1206,.6329,1.7783;2.8242,2.0513,.9721;4.1756,-.0753,.5722;3.5829,.7004,-.9223;2.6694,-1.0566,-.3604; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165623661 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1004,.8335,-.8333;-1.1888,-.3581,-.3897;-1.6091,1.7672,-.5188;-2.2238,.8777,-1.9243;-1.6882,-.6544,1.0477;-1.4282,.1963,1.7056;-1.3033,-1.5866,1.4816;-1.37,-1.2485,-1.0142;-3.1092,-.6783,.6144;-3.4415,.6042,-.0864;-3.6637,1.4135,.6338;-4.3061,.5195,-.7595;-3.666,-1.6088,.493;.4538,-.0227,-.4022;1.3177,-1.11,-.4032;1.0454,1.2137,-.0034;.9675,-2.1424,-.4841;2.3272,1.087,.7869;.6371,2.1936,-.265;3.2714,.1822,.0006;2.1204,.6342,1.775;2.8217,2.0525,.9671;4.1755,-.0752,.5726;3.5844,.698,-.9239;2.6668,-1.0557,-.3582; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165704133 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0943,.8328,-.8338;-1.1619,-.3461,-.3906;-1.6197,1.7765,-.5231;-2.2193,.8746,-1.9249;-1.6892,-.6562,1.0385;-1.4357,.1892,1.7065;-1.3029,-1.5878,1.4731;-1.3516,-1.2335,-1.0166;-3.1187,-.6775,.6267;-3.4387,.5992,-.0882;-3.6576,1.4137,.6273;-4.3033,.5181,-.762;-3.675,-1.6079,.4976;.443,-.0265,-.3957;1.3142,-1.11,-.4055;1.0407,1.2101,-.0034;.9687,-2.1431,-.4985;2.3264,1.0871,.7821;.618,2.1899,-.2419;3.2717,.1822,-.0002;2.1208,.636,1.7714;2.8183,2.0542,.9607;4.1749,-.0752,.5731;3.5861,.6951,-.9258;2.6636,-1.0547,-.3557; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165810138 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.087,.8327,-.8347;-1.1376,-.3338,-.3909;-1.6303,1.7866,-.5285;-2.2132,.8705,-1.9259;-1.6897,-.6584,1.0289;-1.442,.1808,1.7074;-1.302,-1.5902,1.4623;-1.3296,-1.2179,-1.021;-3.1274,-.6766,.6394;-3.435,.5938,-.0905;-3.6515,1.4139,.6193;-4.299,.5154,-.7655;-3.685,-1.606,.5053;.4346,-.0295,-.3878;1.31,-1.1104,-.4081;1.0352,1.2058,-.0028;.9689,-2.1436,-.515;2.3252,1.0876,.7765;.5949,2.1843,-.2145;3.2715,.1821,-.0014;2.122,.6388,1.7674;2.814,2.0566,.9523;4.1735,-.0755,.5738;3.5882,.6911,-.9284;2.6594,-1.0536,-.353; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165934017 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0785,.8331,-.8359;-1.1172,-.3219,-.391;-1.6399,1.797,-.5351;-2.2049,.8653,-1.9275;-1.6896,-.6614,1.0191;-1.4457,.1705,1.7083;-1.3002,-1.5945,1.4488;-1.3061,-1.2019,-1.0275;-3.135,-.6753,.6525;-3.4301,.588,-.0936;-3.646,1.4144,.6091;-4.2926,.5106,-.7708;-3.6967,-1.6026,.518;.4293,-.0312,-.3783;1.3055,-1.1113,-.4111;1.0287,1.2014,-.0008;.9674,-2.1437,-.5338;2.3237,1.0887,.7697;.5666,2.1766,-.1811;3.2707,.1818,-.0032;2.1244,.6434,1.7632;2.8091,2.0602,.9412;4.171,-.0759,.5746;3.5903,.6859,-.9319;2.6542,-1.0527,-.3499; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0166062907 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.069,.8342,-.8377;-1.102,-.3111,-.3911;-1.6464,1.8066,-.5422;-2.1945,.8601,-1.9296;-1.6885,-.6657,1.0097;-1.4447,.1577,1.7094;-1.2976,-1.6015,1.4325;-1.285,-1.1871,-1.0358;-3.1407,-.6734,.6652;-3.4238,.5823,-.0979;-3.6423,1.415,.5965;-4.2837,.5031,-.7783;-3.7102,-1.5971,.5381;.427,-.0314,-.3675;1.3009,-1.1127,-.4145;1.0216,1.1973,.0035;.9639,-2.1431,-.5543;2.3222,1.0911,.762;.5344,2.1664,-.1411;3.2687,.1814,-.0057;2.1288,.6511,1.7592;2.8048,2.0651,.9269;4.1669,-.0763,.5752;3.5918,.6793,-.9366;2.6481,-1.0524,-.3465; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0166178972 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0594,.836,-.8399;-1.0918,-.3026,-.3916;-1.6492,1.8143,-.5482;-2.1826,.8566,-1.9322;-1.6865,-.6717,1.0013;-1.4377,.1423,1.7109;-1.295,-1.6118,1.4143;-1.2679,-1.1744,-1.0449;-3.1436,-.6705,.6766;-3.4166,.5771,-.1036;-3.6417,1.416,.5815;-4.2729,.4926,-.7882;-3.7258,-1.5888,.5673;.4261,-.0307,-.3565;1.2966,-1.1142,-.4181;1.0141,1.1945,.0108;.9587,-2.1417,-.5749;2.3213,1.0953,.7539;.5022,2.1552,-.0961;3.2653,.1807,-.0093;2.1362,.663,1.7564;2.8025,2.0715,.9092;4.1618,-.0762,.5747;3.5914,.6714,-.9429;2.6418,-1.0531,-.3428; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0166265201 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0506,.8381,-.842;-1.0853,-.2971,-.3925;-1.6482,1.8197,-.5514;-2.1702,.8562,-1.9348;-1.6835,-.679,.9942;-1.4259,.1248,1.713;-1.2934,-1.6248,1.3958;-1.2564,-1.1648,-1.0536;-3.1437,-.6665,.6859;-3.4094,.5728,-.1105;-3.6447,1.4175,.5645;-4.2612,.4794,-.8;-3.7434,-1.5769,.6051;.4252,-.0297,-.3465;1.2924,-1.1155,-.4216;1.0063,1.1931,.021;.9527,-2.1397,-.5939;2.3216,1.1011,.7463;.472,2.1444,-.048;3.2609,.1798,-.0137;2.1471,.6791,1.7555;2.8033,2.0792,.8883;4.1568,-.0751,.5717;3.588,.6631,-.9508;2.6358,-1.0551,-.3388; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0166319752 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.043,.8402,-.8437;-1.081,-.2942,-.3938;-1.6449,1.8229,-.551;-2.158,.8589,-1.9369;-1.68,-.6871,.9883;-1.4113,.1061,1.7158;-1.2934,-1.6397,1.3775;-1.2475,-1.1577,-1.0613;-3.1418,-.6615,.6932;-3.4031,.5694,-.1183;-3.6509,1.4197,.5459;-4.2495,.4645,-.8131;-3.7626,-1.561,.6499;.4242,-.0287,-.3385;1.2885,-1.1163,-.425;.9985,1.1927,.0334;.9465,-2.1372,-.6111;2.3228,1.1077,.7397;.4467,2.134,-.0012;3.2559,.1788,-.019;2.1611,.6983,1.7564;2.8061,2.0876,.8653;4.1529,-.0728,.5659;3.5814,.6551,-.9603;2.6304,-1.0579,-.3345; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0166338530 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0363,.842,-.8447;-1.0782,-.2933,-.3953;-1.6407,1.8243,-.5475;-2.1461,.8642,-1.9384;-1.6763,-.6954,.9831;-1.3965,.0871,1.7186;-1.295,-1.6548,1.3608;-1.2442,-1.1533,-1.0682;-3.139,-.6557,.699;-3.3979,.5666,-.1264;-3.6593,1.4221,.5263;-4.2385,.4489,-.8268;-3.7821,-1.5411,.6983;.4236,-.0276,-.3322;1.2851,-1.1165,-.4284;.9914,1.1923,.0469;.9407,-2.1341,-.6253;2.3249,1.1147,.7338;.4211,2.1258,.0481;3.2508,.1781,-.0248;2.177,.7186,1.7581;2.81,2.0959,.8417;4.1507,-.0696,.5571;3.572,.6479,-.9709;2.6256,-1.0612,-.3298; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0166366899 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0304,.8437,-.8447;-1.0744,-.2929,-.3973;-1.6352,1.8244,-.5409;-2.1337,.8712,-1.939;-1.6731,-.7036,.9783;-1.3784,.0668,1.7219;-1.298,-1.6711,1.3425;-1.2343,-1.1484,-1.075;-3.1365,-.6495,.7043;-3.3938,.5641,-.1347;-3.6716,1.4248,.505;-4.2264,.4309,-.8426;-3.801,-1.5178,.7504;.422,-.0271,-.3267;1.2818,-1.1165,-.4321;.9835,1.1921,.0623;.9349,-2.1318,-.6413;2.3273,1.1214,.7289;.4138,2.1123,.0767;3.2457,.1777,-.0313;2.1958,.7398,1.7611;2.8134,2.1047,.8168;4.1496,-.0654,.5459;3.5601,.6412,-.9829;2.6213,-1.0643,-.3247; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0166238822 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.026,.8446,-.8446;-1.078,-.2946,-.3976;-1.6346,1.8247,-.5335;-2.1247,.8797,-1.9391;-1.6709,-.7096,.9746;-1.3721,.051,1.7245;-1.302,-1.6821,1.3306;-1.2402,-1.1473,-1.0796;-3.1337,-.6441,.7066;-3.3915,.5619,-.1415;-3.6804,1.4268,.4863;-4.2189,.4172,-.8539;-3.8203,-1.4918,.7985;.4248,-.0253,-.3244;1.281,-1.1165,-.4343;.9828,1.1898,.0697;.9329,-2.1276,-.6489;2.3297,1.1264,.7249;.3607,2.1196,.156;3.2424,.1777,-.036;2.2091,.7568,1.7618;2.8166,2.11,.7973;4.1516,-.0612,.5344;3.5483,.6369,-.9923;2.6188,-1.0669,-.3203; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0166310267 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0229,.8458,-.8442;-1.0706,-.2933,-.3997;-1.631,1.8238,-.526;-2.1128,.8863,-1.9394;-1.6696,-.7153,.9713;-1.3562,.0342,1.7292;-1.3061,-1.6959,1.3139;-1.2352,-1.144,-1.0865;-3.1331,-.6396,.7104;-3.3896,.56,-.148;-3.6938,1.4306,.4664;-4.2075,.3997,-.8688;-3.8396,-1.4658,.8528;.4211,-.0265,-.3214;1.2793,-1.1163,-.4372;.9727,1.1911,.0852;.9292,-2.127,-.6648;2.3321,1.1304,.7219;.3881,2.0908,.1492;3.2397,.1775,-.041;2.2264,.7749,1.7661;2.8189,2.117,.7743;4.1532,-.0569,.5236;3.5371,.6317,-1.003;2.6172,-1.0689,-.3168; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0166189786 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0183,.8481,-.842;-1.0734,-.295,-.401;-1.6256,1.8212,-.5131;-2.1036,.8979,-1.937;-1.6674,-.7231,.9673;-1.3404,.0143,1.7317;-1.313,-1.7103,1.2997;-1.2227,-1.1407,-1.0889;-3.1314,-.633,.7137;-3.3889,.5573,-.1568;-3.713,1.4296,.445;-4.1973,.3809,-.8853;-3.8525,-1.4328,.9072;.422,-.0253,-.3178;1.2776,-1.116,-.441;.9735,1.1873,.0943;.9268,-2.1234,-.6734;2.335,1.1363,.7188;.3619,2.0916,.1961;3.2353,.1786,-.0472;2.2439,.792,1.768;2.8206,2.1231,.7565;4.1546,-.0511,.51;3.5231,.6297,-1.0134;2.6142,-1.0712,-.311; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0166201637 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0133,.8493,-.8404;-1.0685,-.2954,-.4027;-1.6257,1.8224,-.5002;-2.0919,.9089,-1.9355;-1.6654,-.7312,.9625;-1.3319,-.0026,1.7312;-1.3186,-1.7227,1.2887;-1.24,-1.1416,-1.0995;-3.1293,-.6254,.7183;-3.387,.554,-.1665;-3.7253,1.4298,.4223;-4.188,.363,-.8994;-3.8661,-1.3974,.9571;.4218,-.0251,-.3132;1.2758,-1.1159,-.4445;.9647,1.1867,.1106;.9246,-2.1219,-.6827;2.339,1.1414,.7141;.3531,2.0804,.2225;3.2318,.1793,-.0557;2.2603,.8047,1.7661;2.8226,2.1296,.7391;4.1564,-.0456,.4945;3.5103,.6254,-1.0271;2.6113,-1.0738,-.3051; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0166092889 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0102,.8521,-.8377;-1.0734,-.2967,-.4034;-1.6233,1.8195,-.486;-2.0805,.9223,-1.9328;-1.6656,-.737,.9589;-1.3222,-.0209,1.7378;-1.3241,-1.7361,1.2711;-1.2038,-1.1315,-1.0989;-3.1276,-.6194,.7207;-3.3856,.5504,-.1752;-3.7406,1.4291,.3993;-4.1766,.3432,-.9158;-3.883,-1.3578,1.0176;.4219,-.0252,-.3112;1.2764,-1.1158,-.448;.9634,1.1831,.1233;.9243,-2.1206,-.7001;2.3413,1.1461,.7104;.3452,2.0725,.2521;3.2282,.1805,-.0631;2.2786,.8185,1.7669;2.8233,2.136,.72;4.1601,-.0379,.4774;3.4943,.6211,-1.0409;2.6099,-1.0757,-.2985; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0166141459 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.006,.8533,-.8354;-1.063,-.2961,-.4052;-1.6186,1.8153,-.4695;-2.0682,.9368,-1.9302;-1.6641,-.7448,.9541;-1.3044,-.0401,1.7363;-1.3335,-1.7495,1.2599;-1.2326,-1.1373,-1.1125;-3.1286,-.6119,.7266;-3.3858,.5473,-.1842;-3.7645,1.4282,.3747;-4.1635,.3213,-.9355;-3.8811,-1.3222,1.0569;.4187,-.0258,-.3066;1.2737,-1.1152,-.4514;.9593,1.1809,.135;.9207,-2.1155,-.6953;2.3445,1.1496,.7077;.3365,2.0689,.2778;3.2247,.1818,-.0704;2.2978,.8329,1.7697;2.8236,2.1417,.7024;4.1633,-.0313,.4598;3.4767,.6193,-1.0533;2.6075,-1.0772,-.2935; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0165982915 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= 235 235 235 235 235 MxSgAt= 25 MxSgA2= 25. 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.003,.8555,-.8326;-1.0747,-.2991,-.4064;-1.6262,1.8204,-.4535;-2.0568,.9489,-1.9268;-1.6639,-.7492,.9512;-1.3037,-.0538,1.7372;-1.3396,-1.7587,1.2466;-1.2255,-1.1288,-1.1153;-3.1252,-.6073,.7261;-3.3844,.5439,-.1919;-3.7723,1.4259,.3525;-4.1532,.3043,-.9465;-3.9116,-1.2798,1.1294;.4261,-.0249,-.3041;1.2751,-1.1155,-.4521;.956,1.1791,.1465;.9223,-2.1191,-.7196;2.3474,1.1529,.7052;.3343,2.0596,.2927;3.2226,.1831,-.0771;2.3089,.8404,1.7647;2.8232,2.1446,.6907;4.1673,-.0249,.4441;3.4638,.6164,-1.0645;2.607,-1.0782,-.2888; 1 open 1 0 1 -463.832351701273 -463.902129471348 -0.069777770075 -463.990298223003 -0.088168751655 -464.007389418713 -0.017091195710 -464.010094845425 -0.002705426712 -464.011922141032 -0.001827295607 -464.012402775337 -0.000480634305 -464.012657674978 -0.000254899641 -464.012834247053 -0.000176572074 -464.012945588286 -0.000111341233 -464.012996151886 -0.000050563600 -464.013010692136 -0.000014540251 -464.013015625702 -0.000004933566 -464.013016742388 -0.000001116686 -464.013030006399 -0.000013264011 -464.013030402722 -0.000000396323 -464.013030449658 -0.000000046936 -464.013030466236 -0.000000016578 -464.013030482385 -0.000000016149 -464.013030493708 -0.000000011323 -464.013030503081 -0.000000009373 -464.013030511171 -0.000000008090 -464.013030516411 -0.000000005240 -464.013030518448 -0.000000002038 -464.013030518836 -0.000000000387 -464.013030518909 -0.000000000074 -464.013030518933 -0.000000000023 -464.013030518937 -0.000000000004 -464.013030519 28 0.4202 4.588769451673e+02 -2.280992279936e+03 7.555009768045e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.4202 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288585390. 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= 25200 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 72 vectors produced by pass 0 Test12= 1.92D-14 1.28D-09 XBig12= 2.20D-01 1.52D-01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.92D-14 1.28D-09 XBig12= 1.76D-02 4.00D-02. 72 vectors produced by pass 2 Test12= 1.92D-14 1.28D-09 XBig12= 8.54D-04 5.58D-03. 72 vectors produced by pass 3 Test12= 1.92D-14 1.28D-09 XBig12= 1.77D-05 8.24D-04. 72 vectors produced by pass 4 Test12= 1.92D-14 1.28D-09 XBig12= 2.04D-07 5.31D-05. 72 vectors produced by pass 5 Test12= 1.92D-14 1.28D-09 XBig12= 2.04D-09 3.54D-06. 72 vectors produced by pass 6 Test12= 1.92D-14 1.28D-09 XBig12= 1.93D-11 3.82D-07. 41 vectors produced by pass 7 Test12= 1.92D-14 1.28D-09 XBig12= 1.53D-13 3.17D-08. 4 vectors produced by pass 8 Test12= 1.92D-14 1.28D-09 XBig12= 1.07D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 549 with 78 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 184.404 10.828 131.381 -5.502 -0.020 99.729 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 C C H H C H H H C C H H H C C C H C H C H H H H O 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 1 13 1 13 1 1 1 1 17 -0.04455 -0.04678 0.00049 0.00055 -0.00106 -0.00342 0.00049 -0.00764 -0.07997 0.02215 -0.00544 -0.00109 0.00410 -0.30890 0.05565 0.07485 -0.00569 -0.03624 -0.00774 0.02998 0.00529 -0.00043 0.00301 0.00147 0.01920 -25.04296 -26.29607 1.09167 1.23463 -0.59690 -7.63768 1.09192 -17.06593 -44.94991 12.45122 -12.16491 -2.43548 9.17381 -173.62991 31.28028 42.07440 -12.70959 -20.37049 -17.28733 16.85030 11.82786 -0.96489 6.72956 3.29282 -5.81922 -8.93595 -9.38309 0.38953 0.44055 -0.21299 -2.72532 0.38962 -6.08955 -16.03925 4.44291 -4.34074 -0.86904 3.27344 -61.95547 11.16158 15.01319 -4.53510 -7.26870 -6.16855 6.01261 4.22047 -0.34430 2.40128 1.17496 -2.07644 -8.35343 -8.77142 0.36414 0.41183 -0.19911 -2.54766 0.36422 -5.69258 -14.99368 4.15328 -4.05778 -0.81239 3.06005 -57.91670 10.43398 14.03451 -4.23946 -6.79486 -5.76643 5.62066 3.94535 -0.32185 2.24474 1.09837 -1.94108 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 0.002675 0.138245 0.002685 0.000720 0.009359 0.000989 0.000061 -0.000597 0.047748 0.003391 0.002477 0.000601 0.006777 -0.258786 -0.175775 0.051851 -0.016068 -0.013316 -0.007854 0.004725 -0.000691 0.002649 0.001914 0.000299 -0.214250 -0.001817 -0.051239 -0.004270 0.001534 0.017803 0.000599 0.000650 0.005185 0.183161 -0.004711 -0.004812 -0.000482 -0.014973 0.258756 -0.191781 -0.231873 0.014730 0.011878 0.009488 0.006985 0.000237 -0.003110 -0.001531 -0.000610 -0.119626 -0.000858 -0.087006 0.001585 -0.002254 -0.027161 -0.001588 -0.000710 -0.004587 -0.230908 0.001321 0.002335 -0.000119 0.008196 0.000030 0.367556 0.180022 0.001338 0.001438 -0.001634 -0.011711 0.000454 0.000462 -0.000384 0.000311 0.333875 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 -0.002942 0.068657 -0.000123 -0.000504 -0.005518 -0.001794 0.003058 -0.002917 0.059495 0.002764 0.002223 0.003756 -0.021000 -0.063021 0.011765 -0.021245 0.018051 0.002391 -0.020021 -0.010969 -0.002407 0.000697 0.000685 0.000492 0.036152 0.006579 -0.022943 0.003401 0.000730 0.016543 -0.003106 -0.003134 0.001224 0.264141 -0.002166 0.000243 -0.002100 0.009421 -0.105681 0.016880 -0.331185 0.000116 -0.017269 -0.007179 -0.007337 0.002610 0.001837 0.002247 -0.003431 -0.018028 0.015911 -0.005909 0.000191 0.002019 0.007473 -0.002545 0.002749 0.004310 -0.096712 -0.001269 0.000571 0.003355 -0.006687 0.029467 -0.006994 -0.010247 0.001370 0.001819 -0.017978 0.004352 0.000740 0.001552 0.000591 -0.000780 -0.082759 -0.2937 -0.6697 0.6821 0.9272 -0.3732 0.0328 0.2325 0.6421 0.7305 -0.0193 0.0041 0.0152 -2.592 0.549 2.042 -0.925 0.196 0.729 -0.864 0.183 0.681 1 C 13 0.1173 -0.0575 0.9914 -0.2985 0.9501 0.0904 0.9472 0.3065 -0.0943 -0.0894 -0.0734 0.1627 -11.994 -9.845 21.839 -4.28 -3.513 7.793 -4.001 -3.284 7.285 2 C 13 0.0465 0.9972 -0.0593 -0.6466 0.0753 0.7591 0.7614 0.003 0.6482 -0.0043 -0.0013 0.0056 -2.287 -0.69 2.977 -0.816 -0.246 1.062 -0.763 -0.23 0.993 3 H 1 -0.2109 -0.3943 0.8944 0.9714 0.0174 0.2367 -0.1089 0.9188 0.3794 -0.0033 9.0E-4 0.0024 -1.769 0.474 1.295 -0.631 0.169 0.462 -0.59 0.158 0.432 4 H 1 -0.3623 -0.1674 0.9169 0.8032 0.4431 0.3982 -0.4729 0.8807 -0.026 -0.0351 0.0145 0.0205 -4.705 1.948 2.757 -1.679 0.695 0.984 -1.569 0.65 0.92 5 C 13 0.4949 0.4665 0.7331 -0.1889 0.8812 -0.4333 0.8482 -0.0759 -0.5242 -0.0053 0.0022 0.0031 -2.83 1.192 1.638 -1.01 0.425 0.584 -0.944 0.398 0.546 6 H 1 0.5846 -0.5246 0.6189 -0.413 0.4642 0.7836 0.6983 0.7137 -0.0547 -0.006 0.0026 0.0034 -3.202 1.371 1.831 -1.142 0.489 0.653 -1.068 0.457 0.611 7 H 1 -0.3392 -0.3848 0.8584 0.8969 0.143 0.4185 -0.2838 0.9119 0.2966 -0.007 -5.0E-4 0.0075 -3.736 -0.262 3.999 -1.333 -0.094 1.427 -1.246 -0.087 1.334 8 H 1 -0.5076 0.1874 0.841 -0.2119 0.9189 -0.3327 0.8352 0.347 0.4267 -0.4119 0.2045 0.2074 -55.27 27.436 27.834 -19.722 9.79 9.932 -18.436 9.152 9.285 9 C 13 -0.2723 0.958 0.0902 0.4996 0.0606 0.8641 0.8224 0.2804 -0.4951 -0.0056 -0.0 0.0056 -0.754 -0.003 0.756 -0.269 -0.001 0.27 -0.251 -0.001 0.252 10 C 13 -0.2672 0.9616 -0.062 -0.3954 -0.0507 0.9171 0.8788 0.2696 0.3938 -0.0055 0.0022 0.0033 -2.917 1.173 1.743 -1.041 0.419 0.622 -0.973 0.391 0.582 11 H 1 -0.526 0.657 -0.54 -0.5681 0.2011 0.798 0.6329 0.7266 0.2675 -0.0062 0.0022 0.004 -3.333 1.185 2.148 -1.189 0.423 0.766 -1.112 0.395 0.716 12 H 1 0.5144 0.8572 0.0246 -0.464 0.254 0.8486 0.7212 -0.448 0.5284 -0.0278 0.001 0.0267 -14.815 0.557 14.258 -5.286 0.199 5.088 -4.942 0.186 4.756 13 H 1 0.9424 0.0892 0.3223 -0.2999 -0.2007 0.9326 -0.1478 0.9756 0.1624 -0.3009 0.0277 0.2732 -40.376 3.713 36.662 -14.407 1.325 13.082 -13.468 1.239 12.229 14 C 13 -0.4765 0.8788 0.0251 0.8786 0.477 -0.0214 0.0308 -0.0118 0.9995 -0.1984 -0.1698 0.3682 -26.618 -22.785 49.403 -9.498 -8.13 17.628 -8.879 -7.6 16.479 15 C 13 0.4845 0.7823 0.3916 -0.6 0.6229 -0.502 -0.6366 0.0082 0.7712 -0.2502 -0.2032 0.4533 -33.569 -27.261 60.83 -11.978 -9.727 21.706 -11.197 -9.093 20.291 16 C 13 0.9077 -0.4193 0.0182 -0.0414 -0.0461 0.9981 0.4177 0.9067 0.0592 -0.0244 0.0013 0.0231 -13.021 0.677 12.344 -4.646 0.242 4.405 -4.343 0.226 4.117 17 H 1 0.8315 -0.0811 0.5495 0.2042 0.9646 -0.1666 -0.5166 0.2508 0.8187 -0.025 0.0121 0.0129 -3.35 1.62 1.73 -1.195 0.578 0.617 -1.117 0.54 0.577 18 C 13 0.6549 0.5574 0.5103 -0.6521 0.0755 0.7544 -0.382 0.8268 -0.413 -0.0305 0.0028 0.0277 -16.268 1.479 14.789 -5.805 0.528 5.277 -5.426 0.493 4.933 19 H 1 0.3512 -0.0104 0.9363 0.6571 0.715 -0.2386 -0.667 0.699 0.2579 -0.0145 -0.0045 0.0191 -1.947 -0.61 2.557 -0.695 -0.218 0.913 -0.65 -0.204 0.853 20 C 13 0.7218 0.4855 -0.4933 -0.0591 0.7534 0.6549 0.6896 -0.4436 0.5725 -0.0041 0.0011 0.003 -2.184 0.571 1.614 -0.779 0.204 0.576 -0.729 0.19 0.538 21 H 1 -0.0017 0.937 -0.3494 -0.5574 0.2892 0.7783 0.8303 0.1961 0.5217 -0.0037 -3.0E-4 0.004 -1.969 -0.148 2.117 -0.703 -0.053 0.755 -0.657 -0.049 0.706 22 H 1 -0.3191 -0.6115 0.7241 -0.4445 0.7713 0.4555 0.837 0.1765 0.5179 -0.0019 -0.0016 0.0034 -0.999 -0.841 1.84 -0.357 -0.3 0.657 -0.333 -0.281 0.614 23 H 1 0.6974 0.0836 0.7117 -0.1974 0.9772 0.0786 -0.6889 -0.1953 0.698 -0.0031 -8.0E-4 0.0039 -1.677 -0.412 2.089 -0.598 -0.147 0.745 -0.559 -0.137 0.697 24 H 1 -1.26228840e-01 8.88482098e-02 2.17055685e-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 6 6 1 1 6 1 1 1 6 6 1 1 1 6 6 6 1 6 1 6 1 1 1 1 8 0.000000270 -0.000000186 0.000000036 -0.000000007 0.000000423 0.000000103 -0.000000322 -0.000000269 0.000000086 -0.000000039 0.000000013 -0.000000139 0.000000313 -0.000000825 -0.000000117 -0.000000268 -0.000000437 -0.000000154 -0.000000016 -0.000000026 -0.000000464 0.000000356 -0.000000232 -0.000000481 0.000000252 -0.000000031 -0.000000183 0.000000349 -0.000000885 -0.000000513 -0.000000366 -0.000000276 0.000000273 -0.000000188 -0.000000515 -0.000000353 0.000000078 -0.000000769 -0.000000500 -0.000000013 -0.000001426 -0.000000194 -0.000000112 0.000001162 -0.000000026 0.000000189 0.000001524 0.000000323 0.000000411 0.000000128 -0.000000246 -0.000000202 0.000000562 0.000000503 -0.000000135 -0.000000241 0.000000528 0.000000507 0.000000603 0.000000190 -0.000000190 0.000000137 0.000000186 -0.000000525 -0.000000002 0.000000399 -0.000000064 0.000000677 0.000000267 -0.000000160 0.000000552 0.000000581 -0.000000118 0.000000338 -0.000000104 0.000001524 0.000000442 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -463.821691968349 -463.894353993445 -0.072662025095 -463.988578727054 -0.094224733610 -464.007056313322 -0.018477586268 -464.010218266437 -0.003161953115 -464.012509662402 -0.002291395966 -464.013138993150 -0.000629330748 -464.013528945781 -0.000389952631 -464.013908691439 -0.000379745657 -464.014162552960 -0.000253861521 -464.014299949594 -0.000137396634 -464.014357050190 -0.000057100596 -464.014389210021 -0.000032159831 -464.014400017315 -0.000010807294 -464.014401530353 -0.000001513039 -464.014401554807 -0.000000024454 -464.014399346068 0.000002208739 -464.014399607318 -0.000000261250 -464.014399622009 -0.000000014691 -464.014399627395 -0.000000005386 -464.014399632206 -0.000000004811 -464.014399636488 -0.000000004282 -464.014399642072 -0.000000005584 -464.014399648112 -0.000000006040 -464.014399652866 -0.000000004754 -464.014399658710 -0.000000005845 -464.014399662849 -0.000000004138 -464.014399665621 -0.000000002772 -464.014399666352 -0.000000000731 -464.014399666428 -0.000000000076 -464.014399666434 -0.000000000006 -464.014399666432 0.000000000002 -464.014399666 32 0.1822 4.588952122879e+02 -2.281394673518e+03 7.556800848793e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.1822 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.812733157289 -463.888605435275 -0.075872277986 -463.989702448781 -0.101097013506 -464.008755525707 -0.019053076926 -464.012263659814 -0.003508134107 -464.014845514360 -0.002581854546 -464.015566020888 -0.000720506528 -464.016061108334 -0.000495087446 -464.016650572879 -0.000589464545 -464.017033328691 -0.000382755812 -464.017283478255 -0.000250149564 -464.017414121437 -0.000130643182 -464.017513493628 -0.000099372191 -464.017565566953 -0.000052073325 -464.017588318996 -0.000022752043 -464.017597465137 -0.000009146141 -464.017601657734 -0.000004192597 -464.017605817690 -0.000004159956 -464.017608205067 -0.000002387377 -464.017609885803 -0.000001680736 -464.017612444225 -0.000002558422 -464.017593977469 0.000018466755 -464.017594254704 -0.000000277234 -464.017594264511 -0.000000009808 -464.017594280715 -0.000000016203 -464.017594283492 -0.000000002777 -464.017594285290 -0.000000001799 -464.017594286733 -0.000000001443 -464.017594287476 -0.000000000743 -464.017594287950 -0.000000000474 -464.017594288227 -0.000000000277 -464.017594288371 -0.000000000144 -464.017594288492 -0.000000000121 -464.017594288571 -0.000000000080 -464.017594288612 -0.000000000040 -464.017594288958 -0.000000000346 -464.017594289738 -0.000000000781 -464.017594292625 -0.000000002887 -464.017594298131 -0.000000005506 -464.017594309160 -0.000000011029 -464.017594321529 -0.000000012369 -464.017594347220 -0.000000025690 -464.017594346720 0.000000000499 -464.017594350280 -0.000000003560 -464.017594350655 -0.000000000375 -464.017594351219 -0.000000000564 -464.017594351521 -0.000000000303 -464.017594351847 -0.000000000326 -464.017594352398 -0.000000000551 -464.017594353378 -0.000000000980 -464.017594356278 -0.000000002899 -464.017594363808 -0.000000007531 -464.017594369939 -0.000000006130 -464.017594374580 -0.000000004641 -464.017594376597 -0.000000002017 -464.017594377151 -0.000000000553 -464.017594377212 -0.000000000061 -464.017594377230 -0.000000000018 -464.017594377233 -0.000000000003 -464.017594377232 0.000000000001 -464.017594377232 0.000000000000 -464.017594377235 -0.000000000004 -464.017594377229 0.000000000007 -464.017594377 63 0.0000 4.589197759425e+02 -2.281793559031e+03 7.558580814407e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.805120302198 -463.884310603783 -0.079190301585 -463.992152441342 -0.107841837560 -464.011397791500 -0.019245350157 -464.015189865764 -0.003792074264 -464.017935430855 -0.002745565091 -464.018722540566 -0.000787109711 -464.019279624882 -0.000557084315 -464.020034397959 -0.000754773077 -464.020518876842 -0.000484478883 -464.020874480036 -0.000355603194 -464.021061070209 -0.000186590173 -464.021198478052 -0.000137407843 -464.021257584358 -0.000059106306 -464.021280682915 -0.000023098557 -464.021287894185 -0.000007211270 -464.021288839143 -0.000000944958 -464.021289262731 -0.000000423587 -464.021277797592 0.000011465138 -464.021278021999 -0.000000224407 -464.021278031219 -0.000000009220 -464.021278034662 -0.000000003442 -464.021278036767 -0.000000002105 -464.021278038353 -0.000000001587 -464.021278039773 -0.000000001419 -464.021278040307 -0.000000000534 -464.021278040447 -0.000000000140 -464.021278040528 -0.000000000082 -464.021278040577 -0.000000000048 -464.021278040664 -0.000000000088 -464.021278040780 -0.000000000116 -464.021278041043 -0.000000000262 -464.021278041439 -0.000000000396 -464.021278041644 -0.000000000206 -464.021278041674 -0.000000000030 -464.021278041669 0.000000000006 -464.021278042 36 0.0000 4.589617339836e+02 -2.282079185873e+03 7.559736190842e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.800725061724 -463.882452114871 -0.081727053147 -463.995300248449 -0.112848133578 -464.014454551088 -0.019154302639 -464.018417961914 -0.003963410827 -464.021258099014 -0.002840137099 -464.022115813844 -0.000857714830 -464.022679662875 -0.000563849031 -464.023497527540 -0.000817864665 -464.024030701038 -0.000533173497 -464.024433396140 -0.000402695102 -464.024633464448 -0.000200068308 -464.024771102816 -0.000137638368 -464.024821683409 -0.000050580593 -464.024840852256 -0.000019168847 -464.024843249695 -0.000002397439 -464.024819917896 0.000023331799 -464.024820253864 -0.000000335968 -464.024820327408 -0.000000073544 -464.024820361897 -0.000000034489 -464.024820415229 -0.000000053332 -464.024820442923 -0.000000027694 -464.024820448299 -0.000000005376 -464.024820448934 -0.000000000635 -464.024820449077 -0.000000000143 -464.024820449163 -0.000000000086 -464.024820449209 -0.000000000045 -464.024820449257 -0.000000000048 -464.024820449322 -0.000000000065 -464.024820449476 -0.000000000154 -464.024820449701 -0.000000000225 -464.024820449833 -0.000000000132 -464.024820449844 -0.000000000011 -464.024820449847 -0.000000000003 -464.024820450 34 -0.0000 4.589859780283e+02 -2.281938787548e+03 7.558859369831e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.796559480130 -463.880678489977 -0.084119009847 -463.998076652309 -0.117398162331 -464.017133804669 -0.019057152360 -464.021211018507 -0.004077213838 -464.024151671779 -0.002940653272 -464.025117347598 -0.000965675819 -464.025679788703 -0.000562441105 -464.026520071884 -0.000840283182 -464.027086016667 -0.000565944782 -464.027502701160 -0.000416684493 -464.027701113357 -0.000198412197 -464.027833810240 -0.000132696884 -464.027874615433 -0.000040805193 -464.027889309577 -0.000014694144 -464.027891382666 -0.000002073089 -464.027866176762 0.000025205904 -464.027866496024 -0.000000319262 -464.027866554512 -0.000000058488 -464.027866584084 -0.000000029572 -464.027866624679 -0.000000040594 -464.027866646446 -0.000000021767 -464.027866653142 -0.000000006696 -464.027866653838 -0.000000000696 -464.027866654015 -0.000000000178 -464.027866654099 -0.000000000084 -464.027866654139 -0.000000000040 -464.027866654205 -0.000000000066 -464.027866654276 -0.000000000071 -464.027866654460 -0.000000000185 -464.027866654662 -0.000000000201 -464.027866654717 -0.000000000055 -464.027866654714 0.000000000004 -464.027866654714 -0.000000000000 -464.027866655 34 -0.0000 4.590036337900e+02 -2.281556119075e+03 7.556805937728e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.793227024664 -463.879248576215 -0.086021551552 -464.000188274587 -0.120939698371 -464.019188053275 -0.018999778689 -464.023353751748 -0.004165698472 -464.026400881334 -0.003047129586 -464.027471481801 -0.001070600467 -464.028078142968 -0.000606661167 -464.028896941710 -0.000818798742 -464.029492449459 -0.000595507749 -464.029885606483 -0.000393157024 -464.030061296325 -0.000175689842 -464.030174390305 -0.000113093980 -464.030205277687 -0.000030887382 -464.030221483039 -0.000016205352 -464.030224473847 -0.000002990807 -464.030220739992 0.000003733855 -464.030221060826 -0.000000320833 -464.030221105029 -0.000000044203 -464.030221124618 -0.000000019589 -464.030221149461 -0.000000024843 -464.030221165353 -0.000000015893 -464.030221171174 -0.000000005821 -464.030221171720 -0.000000000546 -464.030221171772 -0.000000000052 -464.030221171793 -0.000000000021 -464.030221171797 -0.000000000004 -464.030221171802 -0.000000000005 -464.030221171804 -0.000000000002 -464.030221171804 -0.000000000000 -464.030221171818 -0.000000000013 -464.030221171828 -0.000000000010 -464.030221171832 -0.000000000004 -464.030221171831 0.000000000000 -464.030221172 34 -0.0000 4.590180922472e+02 -2.280825340978e+03 7.553035850657e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.789279142387 -463.877117740110 -0.087838597723 -464.001594360270 -0.124476620160 -464.020649181653 -0.019054821383 -464.024888088687 -0.004238907034 -464.028029142846 -0.003141054159 -464.029171714070 -0.001142571224 -464.029878694561 -0.000706980491 -464.030648735559 -0.000770040999 -464.031253524939 -0.000604789379 -464.031613425530 -0.000359900591 -464.031785753577 -0.000172328047 -464.031900402499 -0.000114648922 -464.031929400814 -0.000028998315 -464.031938759926 -0.000009359112 -464.031941080738 -0.000002320812 -464.031925871130 0.000015209607 -464.031926155425 -0.000000284294 -464.031926175341 -0.000000019916 -464.031926183280 -0.000000007939 -464.031926189585 -0.000000006306 -464.031926193449 -0.000000003863 -464.031926196074 -0.000000002625 -464.031926196780 -0.000000000706 -464.031926196905 -0.000000000125 -464.031926196943 -0.000000000038 -464.031926196944 -0.000000000002 -464.031926196944 0.000000000000 -464.031926196949 -0.000000000005 -464.031926196956 -0.000000000007 -464.031926196965 -0.000000000009 -464.031926196966 -0.000000000001 -464.031926196977 -0.000000000011 -464.031926197 33 0.0000 4.589978728266e+02 -2.279504767027e+03 7.546502194377e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.790168186250 -463.878218839262 -0.088050653012 -464.002704248836 -0.124485409573 -464.021855461553 -0.019151212717 -464.026142708893 -0.004287247340 -464.029326372130 -0.003183663237 -464.030501470457 -0.001175098328 -464.031266528925 -0.000765058468 -464.032030084283 -0.000763555358 -464.032659793552 -0.000629709269 -464.033006747382 -0.000346953831 -464.033178796015 -0.000172048633 -464.033289927425 -0.000111131410 -464.033311880468 -0.000021953043 -464.033317658188 -0.000005777720 -464.033319633297 -0.000001975109 -464.033303129894 0.000016503403 -464.033303415573 -0.000000285678 -464.033303433723 -0.000000018150 -464.033303441414 -0.000000007691 -464.033303446447 -0.000000005033 -464.033303449891 -0.000000003444 -464.033303452775 -0.000000002884 -464.033303453403 -0.000000000628 -464.033303453581 -0.000000000178 -464.033303453606 -0.000000000025 -464.033303453611 -0.000000000005 -464.033303453619 -0.000000000008 -464.033303453619 0.000000000000 -464.033303453627 -0.000000000008 -464.033303453640 -0.000000000013 -464.033303453643 -0.000000000003 -464.033303453645 -0.000000000001 -464.033303454 33 0.0000 4.590276473356e+02 -2.278490002014e+03 7.541250827135e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.788863035070 -463.877712499484 -0.088849464414 -464.003847544078 -0.126135044594 -464.023016382565 -0.019168838486 -464.027331951208 -0.004315568643 -464.030559928623 -0.003227977415 -464.031757411199 -0.001197482576 -464.032572765750 -0.000815354550 -464.033338935533 -0.000766169783 -464.034004539482 -0.000665603949 -464.034307431585 -0.000302892103 -464.034470150674 -0.000162719089 -464.034566824360 -0.000096673685 -464.034584929196 -0.000018104837 -464.034592428515 -0.000007499319 -464.034594915816 -0.000002487300 -464.034576462892 0.000018452923 -464.034576770623 -0.000000307731 -464.034576790003 -0.000000019380 -464.034576799551 -0.000000009548 -464.034576805595 -0.000000006044 -464.034576810347 -0.000000004752 -464.034576814543 -0.000000004196 -464.034576815530 -0.000000000987 -464.034576815739 -0.000000000209 -464.034576815939 -0.000000000199 -464.034576816090 -0.000000000151 -464.034576816351 -0.000000000261 -464.034576816721 -0.000000000370 -464.034576817002 -0.000000000281 -464.034576817035 -0.000000000033 -464.034576817041 -0.000000000006 -464.034576817 32 0.0000 4.589873984083e+02 -2.276713272916e+03 7.532556743512e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.787415417872 -463.877188153201 -0.089772735329 -464.004840798292 -0.127652645091 -464.023989116461 -0.019148318170 -464.028354068699 -0.004364952238 -464.031639607548 -0.003285538849 -464.032871561836 -0.001231954288 -464.033748276843 -0.000876715007 -464.034517722374 -0.000769445531 -464.035206027228 -0.000688304855 -464.035479194383 -0.000273167155 -464.035634739740 -0.000155545357 -464.035717983492 -0.000083243751 -464.035733717001 -0.000015733510 -464.035738937401 -0.000005220400 -464.035740962993 -0.000002025591 -464.035725860681 0.000015102311 -464.035726169098 -0.000000308417 -464.035726187106 -0.000000018008 -464.035726195287 -0.000000008181 -464.035726200308 -0.000000005020 -464.035726203819 -0.000000003511 -464.035726207175 -0.000000003357 -464.035726208426 -0.000000001250 -464.035726208853 -0.000000000428 -464.035726209241 -0.000000000388 -464.035726209600 -0.000000000359 -464.035726210119 -0.000000000520 -464.035726210696 -0.000000000577 -464.035726210790 -0.000000000094 -464.035726210802 -0.000000000012 -464.035726210798 0.000000000004 -464.035726211 32 0.0000 4.590033990387e+02 -2.275402671673e+03 7.525883867722e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.788507500118 -463.878273920504 -0.089766420386 -464.005830313080 -0.127556392576 -464.024973887526 -0.019143574446 -464.029361160555 -0.004387273029 -464.032665629167 -0.003304468612 -464.033897464673 -0.001231835506 -464.034771746647 -0.000874281974 -464.035535876155 -0.000764129508 -464.036226789816 -0.000690913661 -464.036498853809 -0.000272063992 -464.036658615692 -0.000159761884 -464.036742692801 -0.000084077108 -464.036758050833 -0.000015358033 -464.036763244244 -0.000005193411 -464.036765307814 -0.000002063570 -464.036755127833 0.000010179981 -464.036755448129 -0.000000320297 -464.036755463558 -0.000000015429 -464.036755470733 -0.000000007175 -464.036755474297 -0.000000003564 -464.036755476798 -0.000000002500 -464.036755479679 -0.000000002882 -464.036755480869 -0.000000001189 -464.036755481274 -0.000000000405 -464.036755481614 -0.000000000340 -464.036755481880 -0.000000000266 -464.036755482446 -0.000000000566 -464.036755482874 -0.000000000428 -464.036755483103 -0.000000000229 -464.036755483120 -0.000000000017 -464.036755483119 0.000000000001 -464.036755483 32 0.0000 4.589889216501e+02 -2.273642426423e+03 7.517143392694e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.787613814668 -463.877989819973 -0.090376005305 -464.006652358054 -0.128662538081 -464.025815514650 -0.019163156595 -464.030236014128 -0.004420499478 -464.033566600027 -0.003330585899 -464.034806698599 -0.001240098573 -464.035698813555 -0.000892114956 -464.036453830550 -0.000755016995 -464.037141994123 -0.000688163573 -464.037438863018 -0.000296868895 -464.037581341458 -0.000142478440 -464.037644509207 -0.000063167749 -464.037659266205 -0.000014756998 -464.037662687824 -0.000003421619 -464.037664191512 -0.000001503689 -464.037650575141 0.000013616371 -464.037650897890 -0.000000322749 -464.037650908841 -0.000000010950 -464.037650920302 -0.000000011461 -464.037650923273 -0.000000002972 -464.037650925865 -0.000000002592 -464.037650928926 -0.000000003060 -464.037650930941 -0.000000002015 -464.037650932058 -0.000000001118 -464.037650932896 -0.000000000838 -464.037650933708 -0.000000000812 -464.037650934928 -0.000000001220 -464.037650935471 -0.000000000543 -464.037650935597 -0.000000000127 -464.037650935599 -0.000000000001 -464.037650935605 -0.000000000006 -464.037650936 32 0.0000 4.589826920845e+02 -2.271984451023e+03 7.508867507126e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.788243584468 -463.878770314905 -0.090526730437 -464.007517875199 -0.128747560295 -464.026633963740 -0.019116088541 -464.031076331365 -0.004442367625 -464.034439949904 -0.003363618539 -464.035684114524 -0.001244164619 -464.036574821435 -0.000890706911 -464.037320457201 -0.000745635766 -464.038006856160 -0.000686398959 -464.038293672120 -0.000286815960 -464.038439325368 -0.000145653248 -464.038501010234 -0.000061684866 -464.038513003617 -0.000011993383 -464.038518157689 -0.000005154072 -464.038507038249 0.000011119440 -464.038507472349 -0.000000434100 -464.038507550270 -0.000000077921 -464.038507601452 -0.000000051182 -464.038507651975 -0.000000050523 -464.038507686098 -0.000000034122 -464.038507702820 -0.000000016722 -464.038507706460 -0.000000003640 -464.038507708499 -0.000000002039 -464.038507709874 -0.000000001375 -464.038507711832 -0.000000001958 -464.038507715111 -0.000000003279 -464.038507717733 -0.000000002623 -464.038507718324 -0.000000000590 -464.038507718357 -0.000000000033 -464.038507718355 0.000000000002 -464.038507718362 -0.000000000007 -464.038507718 32 -0.0000 4.589845831154e+02 -2.270430420959e+03 7.501065969692e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.789185710248 -463.879616143972 -0.090430433725 -464.008271476219 -0.128655332247 -464.027424290669 -0.019152814450 -464.031885383288 -0.004461092619 -464.035248749200 -0.003363365912 -464.036487499349 -0.001238750148 -464.037364836392 -0.000877337043 -464.038096094272 -0.000731257880 -464.038764514196 -0.000668419923 -464.039058659809 -0.000294145613 -464.039203754083 -0.000145094274 -464.039272273814 -0.000068519731 -464.039289347437 -0.000017073623 -464.039294696713 -0.000005349276 -464.039278721158 0.000015975555 -464.039279115479 -0.000000394321 -464.039279172793 -0.000000057314 -464.039279234044 -0.000000061251 -464.039279271722 -0.000000037677 -464.039279301897 -0.000000030176 -464.039279319490 -0.000000017593 -464.039279325010 -0.000000005520 -464.039279327660 -0.000000002651 -464.039279329532 -0.000000001872 -464.039279332069 -0.000000002537 -464.039279336688 -0.000000004618 -464.039279339261 -0.000000002574 -464.039279339642 -0.000000000380 -464.039279339653 -0.000000000011 -464.039279339660 -0.000000000007 -464.039279340 31 0.0000 4.589631742380e+02 -2.268511429514e+03 7.491583018850e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.788754252991 -463.879656148615 -0.090901895624 -464.009014660761 -0.129358512146 -464.028114807404 -0.019100146643 -464.032592719993 -0.004477912588 -464.035985458034 -0.003392738041 -464.037233107858 -0.001247649825 -464.038124115384 -0.000891007526 -464.038850797841 -0.000726682457 -464.039500822385 -0.000650024544 -464.039812214995 -0.000311392610 -464.039921254155 -0.000109039160 -464.040010418792 -0.000089164638 -464.040029256235 -0.000018837443 -464.040034636760 -0.000005380525 -464.040037125205 -0.000002488445 -464.040026154593 0.000010970612 -464.040026440255 -0.000000285662 -464.040026455448 -0.000000015193 -464.040026462123 -0.000000006675 -464.040026466285 -0.000000004162 -464.040026469250 -0.000000002965 -464.040026472586 -0.000000003336 -464.040026473647 -0.000000001061 -464.040026474082 -0.000000000435 -464.040026474368 -0.000000000286 -464.040026474616 -0.000000000248 -464.040026475060 -0.000000000444 -464.040026475552 -0.000000000492 -464.040026475691 -0.000000000139 -464.040026475706 -0.000000000015 -464.040026475708 -0.000000000001 -464.040026476 32 0.0000 4.589732340688e+02 -2.267066058032e+03 7.484271415357e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.789969235800 -463.880663801545 -0.090694565745 -464.009679429041 -0.129015627496 -464.028796994533 -0.019117565492 -464.033288382233 -0.004491387700 -464.036678114001 -0.003389731768 -464.037918848447 -0.001240734446 -464.038797660255 -0.000878811808 -464.039523121284 -0.000725461029 -464.040179712878 -0.000656591594 -464.040469202676 -0.000289489798 -464.040604704117 -0.000135501441 -464.040674554472 -0.000069850356 -464.040695755130 -0.000021200658 -464.040699653102 -0.000003897972 -464.040702487826 -0.000002834724 -464.040694320147 0.000008167679 -464.040694604681 -0.000000284535 -464.040694617509 -0.000000012828 -464.040694623424 -0.000000005915 -464.040694626855 -0.000000003431 -464.040694629187 -0.000000002332 -464.040694632168 -0.000000002981 -464.040694633758 -0.000000001590 -464.040694634361 -0.000000000603 -464.040694634920 -0.000000000559 -464.040694635582 -0.000000000662 -464.040694636709 -0.000000001127 -464.040694637152 -0.000000000443 -464.040694637209 -0.000000000057 -464.040694637224 -0.000000000015 -464.040694637220 0.000000000004 -464.040694637 32 0.0000 4.589558125481e+02 -2.265120968239e+03 7.474635525719e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.789588839254 -463.880654711192 -0.091065871938 -464.010240697066 -0.129585985875 -464.029320416346 -0.019079719279 -464.033826523274 -0.004506106928 -464.037253416453 -0.003426893179 -464.038497077005 -0.001243660552 -464.039371608464 -0.000874531459 -464.040079500434 -0.000707891970 -464.040703222739 -0.000623722305 -464.041021811290 -0.000318588551 -464.041125604857 -0.000103793568 -464.041231370007 -0.000105765150 -464.041254471920 -0.000023101912 -464.041261438538 -0.000006966618 -464.041264143046 -0.000002704508 -464.041267335422 -0.000003192376 -464.041267596719 -0.000000261297 -464.041267609603 -0.000000012884 -464.041267615822 -0.000000006219 -464.041267619490 -0.000000003668 -464.041267622047 -0.000000002557 -464.041267625067 -0.000000003020 -464.041267626297 -0.000000001230 -464.041267626887 -0.000000000590 -464.041267627333 -0.000000000447 -464.041267627738 -0.000000000404 -464.041267628426 -0.000000000688 -464.041267628980 -0.000000000554 -464.041267629080 -0.000000000100 -464.041267629091 -0.000000000011 -464.041267629088 0.000000000003 -464.041267629 32 0.0000 4.589548200911e+02 -2.263644534096e+03 7.467226491410e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.790044800914 -463.881112501504 -0.091067700590 -464.010719276423 -0.129606774919 -464.029832294752 -0.019113018328 -464.034356731108 -0.004524436357 -464.037778438022 -0.003421706913 -464.039023874423 -0.001245436401 -464.039902729910 -0.000878855487 -464.040607747763 -0.000705017853 -464.041229619745 -0.000621871983 -464.041540054481 -0.000310434735 -464.041648066836 -0.000108012356 -464.041749603719 -0.000101536883 -464.041772624781 -0.000023021062 -464.041780094504 -0.000007469723 -464.041782711240 -0.000002616735 -464.041787886168 -0.000005174928 -464.041788147975 -0.000000261808 -464.041788162340 -0.000000014364 -464.041788169024 -0.000000006684 -464.041788173041 -0.000000004017 -464.041788175552 -0.000000002511 -464.041788178026 -0.000000002474 -464.041788179111 -0.000000001086 -464.041788179513 -0.000000000402 -464.041788179783 -0.000000000269 -464.041788179991 -0.000000000208 -464.041788180365 -0.000000000374 -464.041788180803 -0.000000000439 -464.041788180934 -0.000000000131 -464.041788180947 -0.000000000013 -464.041788180949 -0.000000000002 -464.041788181 32 0.0000 4.589538100737e+02 -2.261959756245e+03 7.458808428092e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.790470508362 -463.881611335669 -0.091140827307 -464.011322240715 -0.129710905047 -464.030383843478 -0.019061602763 -464.034907959277 -0.004524115799 -464.038345747814 -0.003437788537 -464.039584215057 -0.001238467243 -464.040448287559 -0.000864072501 -464.041147563594 -0.000699276035 -464.041765691084 -0.000618127490 -464.042086210997 -0.000320519913 -464.042189830723 -0.000103619726 -464.042300121155 -0.000110290432 -464.042326420882 -0.000026299727 -464.042334453889 -0.000008033008 -464.042337223879 -0.000002769990 -464.042344433685 -0.000007209806 -464.042344731000 -0.000000297315 -464.042344744899 -0.000000013899 -464.042344752814 -0.000000007914 -464.042344756160 -0.000000003346 -464.042344758481 -0.000000002320 -464.042344761606 -0.000000003125 -464.042344763279 -0.000000001673 -464.042344763931 -0.000000000653 -464.042344764416 -0.000000000484 -464.042344764936 -0.000000000520 -464.042344765938 -0.000000001003 -464.042344766400 -0.000000000461 -464.042344766539 -0.000000000139 -464.042344766548 -0.000000000009 -464.042344766550 -0.000000000002 -464.042344767 32 0.0000 4.589405583394e+02 -2.260411747562e+03 7.451121896345e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.790907165807 -463.882081162815 -0.091173997008 -464.011747113184 -0.129665950369 -464.030862319503 -0.019115206319 -464.035406141032 -0.004543821529 -464.038848176012 -0.003442034980 -464.040091423102 -0.001243247090 -464.040961015556 -0.000869592453 -464.041666766597 -0.000705751042 -464.042296466670 -0.000629700072 -464.042609559923 -0.000313093253 -464.042714400262 -0.000104840339 -464.042815386530 -0.000100986269 -464.042838615977 -0.000023229447 -464.042845597152 -0.000006981174 -464.042848410550 -0.000002813398 -464.042853535462 -0.000005124911 -464.042853830027 -0.000000294566 -464.042853845510 -0.000000015483 -464.042853852866 -0.000000007356 -464.042853856678 -0.000000003812 -464.042853859325 -0.000000002647 -464.042853862521 -0.000000003196 -464.042853864187 -0.000000001666 -464.042853865188 -0.000000001000 -464.042853865865 -0.000000000678 -464.042853866353 -0.000000000487 -464.042853867243 -0.000000000890 -464.042853867873 -0.000000000631 -464.042853868033 -0.000000000160 -464.042853868040 -0.000000000007 -464.042853868046 -0.000000000006 -464.042853868 32 0.0000 4.589407845971e+02 -2.258732046122e+03 7.442702741942e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.791387029848 -463.882566791716 -0.091179761868 -464.012179937435 -0.129613145720 -464.031301768291 -0.019121830856 -464.035851888672 -0.004550120381 -464.039312482419 -0.003460593747 -464.040554617214 -0.001242134794 -464.041409800731 -0.000855183518 -464.042106256242 -0.000696455511 -464.042718824275 -0.000612568033 -464.043042138786 -0.000323314511 -464.043147593275 -0.000105454488 -464.043263608593 -0.000116015319 -464.043289805489 -0.000026196896 -464.043298021152 -0.000008215663 -464.043300975744 -0.000002954592 -464.043296753541 0.000004222203 -464.043297089459 -0.000000335917 -464.043297109951 -0.000000020492 -464.043297118903 -0.000000008952 -464.043297123778 -0.000000004875 -464.043297127112 -0.000000003334 -464.043297130655 -0.000000003544 -464.043297132487 -0.000000001831 -464.043297133543 -0.000000001056 -464.043297134206 -0.000000000663 -464.043297134712 -0.000000000506 -464.043297135614 -0.000000000903 -464.043297136434 -0.000000000819 -464.043297136600 -0.000000000166 -464.043297136620 -0.000000000020 -464.043297136619 0.000000000001 -464.043297137 32 0.0000 4.589342725252e+02 -2.257115533985e+03 7.434630010894e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.792112172924 -463.883202376566 -0.091090203642 -464.012566540254 -0.129364163688 -464.031693024921 -0.019126484667 -464.036258484325 -0.004565459404 -464.039720479239 -0.003461994914 -464.040964088753 -0.001243609514 -464.041822181494 -0.000858092741 -464.042534109317 -0.000711927823 -464.043183943917 -0.000649834601 -464.043470626528 -0.000286682611 -464.043618716623 -0.000148090095 -464.043683440004 -0.000064723381 -464.043704186719 -0.000020746715 -464.043708692417 -0.000004505699 -464.043711454745 -0.000002762328 -464.043695848064 0.000015606682 -464.043696160554 -0.000000312491 -464.043696173103 -0.000000012549 -464.043696184216 -0.000000011113 -464.043696187567 -0.000000003351 -464.043696190419 -0.000000002852 -464.043696193896 -0.000000003477 -464.043696196468 -0.000000002571 -464.043696198029 -0.000000001561 -464.043696199241 -0.000000001212 -464.043696200219 -0.000000000978 -464.043696201593 -0.000000001374 -464.043696202378 -0.000000000786 -464.043696202588 -0.000000000210 -464.043696202595 -0.000000000007 -464.043696202598 -0.000000000003 -464.043696203 32 0.0000 4.589306479587e+02 -2.255406005165e+03 7.426083993326e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.791979040815 -463.883226868355 -0.091247827541 -464.012987365358 -0.129760497003 -464.032041450210 -0.019054084852 -464.036610590614 -0.004569140404 -464.040100543674 -0.003489953060 -464.041345732207 -0.001245188533 -464.042192958194 -0.000847225987 -464.042880171767 -0.000687213573 -464.043473341009 -0.000593169242 -464.043802081578 -0.000328740569 -464.043907423249 -0.000105341672 -464.044025349970 -0.000117926720 -464.044054360079 -0.000029010110 -464.044064070122 -0.000009710042 -464.044067354717 -0.000003284595 -464.044038917518 0.000028437198 -464.044039230505 -0.000000312987 -464.044039245910 -0.000000015404 -464.044039253258 -0.000000007348 -464.044039256738 -0.000000003480 -464.044039258995 -0.000000002257 -464.044039262196 -0.000000003201 -464.044039264156 -0.000000001960 -464.044039265278 -0.000000001121 -464.044039266124 -0.000000000846 -464.044039266784 -0.000000000660 -464.044039267831 -0.000000001048 -464.044039268668 -0.000000000836 -464.044039268761 -0.000000000093 -464.044039268763 -0.000000000002 -464.044039268766 -0.000000000004 -464.044039269 32 0.0000 4.589280557374e+02 -2.253908666117e+03 7.418587371465e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.792706543522 -463.883843493718 -0.091136950196 -464.013268944744 -0.129425451026 -464.032356422503 -0.019087477759 -464.036941245551 -0.004584823048 -464.040429023473 -0.003487777922 -464.041673224604 -0.001244201131 -464.042521572237 -0.000848347633 -464.043230172629 -0.000708600392 -464.043874775249 -0.000644602620 -464.044146857880 -0.000272082631 -464.044307428854 -0.000160570974 -464.044369023606 -0.000061594752 -464.044386487130 -0.000017463525 -464.044393826240 -0.000007339110 -464.044394990991 -0.000001164751 -464.044352326662 0.000042664329 -464.044352626946 -0.000000300284 -464.044352636357 -0.000000009411 -464.044352647233 -0.000000010876 -464.044352649290 -0.000000002057 -464.044352650561 -0.000000001271 -464.044352651711 -0.000000001150 -464.044352652400 -0.000000000689 -464.044352652957 -0.000000000558 -464.044352653242 -0.000000000285 -464.044352653391 -0.000000000149 -464.044352653610 -0.000000000219 -464.044352653915 -0.000000000305 -464.044352654025 -0.000000000110 -464.044352654040 -0.000000000015 -464.044352654048 -0.000000000008 -464.044352654 32 0.0000 4.589189026844e+02 -2.252213307061e+03 7.410149004991e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.792251430766 -463.883612359749 -0.091360928982 -464.013590575891 -0.129978216142 -464.032634648425 -0.019044072534 -464.037221723078 -0.004587074653 -464.040724875671 -0.003503152593 -464.041966243218 -0.001241367547 -464.042808800328 -0.000842557110 -464.043491695099 -0.000682894771 -464.044080532418 -0.000588837319 -464.044416025663 -0.000335493245 -464.044523170587 -0.000107144923 -464.044642650549 -0.000119479962 -464.044672213595 -0.000029563046 -464.044681905616 -0.000009692021 -464.044685111296 -0.000003205680 -464.044629351331 0.000055759965 -464.044629657158 -0.000000305827 -464.044629670978 -0.000000013821 -464.044629677588 -0.000000006610 -464.044629681520 -0.000000003932 -464.044629684160 -0.000000002640 -464.044629687643 -0.000000003483 -464.044629689769 -0.000000002126 -464.044629691087 -0.000000001318 -464.044629692227 -0.000000001140 -464.044629693071 -0.000000000844 -464.044629694329 -0.000000001258 -464.044629695081 -0.000000000752 -464.044629695197 -0.000000000116 -464.044629695200 -0.000000000003 -464.044629695208 -0.000000000008 -464.044629695 32 0.0000 4.589231474304e+02 -2.250888935305e+03 7.403476866087e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -463.844879833509 -463.912199737097 -0.067319903588 -463.994815120407 -0.082615383310 -464.010611778361 -0.015796657953 -464.012838457492 -0.002226679131 -464.014151001703 -0.001312544212 -464.014465393918 -0.000314392215 -464.014599191889 -0.000133797971 -464.014655378604 -0.000056186715 -464.014680442838 -0.000025064234 -464.014690530523 -0.000010087685 -464.014692984857 -0.000002454334 -464.014693901618 -0.000000916761 -464.014720141527 -0.000026239910 -464.014720403534 -0.000000262006 -464.014720416095 -0.000000012561 -464.014720419863 -0.000000003768 -464.014720421667 -0.000000001804 -464.014720422557 -0.000000000890 -464.014720423037 -0.000000000480 -464.014720423216 -0.000000000179 -464.014720423268 -0.000000000052 -464.014720423296 -0.000000000028 -464.014720423306 -0.000000000010 -464.014720423314 -0.000000000007 -464.014720423313 0.000000000001 -464.014720423 26 0.6441 4.588550754863e+02 -2.280595810660e+03 7.553280966793e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.6441 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.858633844530 -463.923983935102 -0.065350090572 -464.002015344797 -0.078031409696 -464.016826714922 -0.014811370125 -464.018672171111 -0.001845456189 -464.019590790284 -0.000918619173 -464.019785735488 -0.000194945204 -464.019853121226 -0.000067385738 -464.019869824333 -0.000016703107 -464.019873920365 -0.000004096032 -464.019875287279 -0.000001366913 -464.019899397849 -0.000024110571 -464.019899717218 -0.000000319369 -464.019899759088 -0.000000041870 -464.019899775783 -0.000000016695 -464.019899792668 -0.000000016886 -464.019899802656 -0.000000009988 -464.019899805172 -0.000000002517 -464.019899805436 -0.000000000264 -464.019899805475 -0.000000000039 -464.019899805492 -0.000000000017 -464.019899805494 -0.000000000001 -464.019899805 22 0.8058 4.588291386535e+02 -2.280227531290e+03 7.551675060345e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.8058 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.872865602622 -463.936690274153 -0.063824671531 -464.011166668636 -0.074476394482 -464.025464056184 -0.014297387548 -464.027057508210 -0.001593452026 -464.027760598713 -0.000703090504 -464.027897396706 -0.000136797993 -464.027940327048 -0.000042930342 -464.027948312994 -0.000007985946 -464.027949667420 -0.000001354426 -464.027971630306 -0.000021962886 -464.027971917334 -0.000000287028 -464.027971939112 -0.000000021778 -464.027971951167 -0.000000012055 -464.027971956316 -0.000000005148 -464.027971957894 -0.000000001578 -464.027971958360 -0.000000000467 -464.027971958456 -0.000000000096 -464.027971958481 -0.000000000025 -464.027971958493 -0.000000000012 -464.027971958491 0.000000000002 -464.027971958 21 0.9016 4.588005756470e+02 -2.279941444937e+03 7.550430240986e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9016 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.886809972956 -463.949506719789 -0.062696746833 -464.021881867591 -0.072375147802 -464.035582081602 -0.013700214011 -464.037041134396 -0.001459052794 -464.037661307496 -0.000620173100 -464.037778441719 -0.000117134223 -464.037814736305 -0.000036294586 -464.037821019552 -0.000006283247 -464.037839271156 -0.000018251604 -464.037839687776 -0.000000416619 -464.037839772216 -0.000000084441 -464.037839825749 -0.000000053533 -464.037839849878 -0.000000024129 -464.037839853927 -0.000000004049 -464.037839854531 -0.000000000604 -464.037839854659 -0.000000000127 -464.037839854697 -0.000000000038 -464.037839854702 -0.000000000005 -464.037839854697 0.000000000005 -464.037839855 20 0.9541 4.587696598780e+02 -2.279759243425e+03 7.549666024313e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9541 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.899660367462 -463.961638530589 -0.061978163126 -464.032814577437 -0.071176046849 -464.046252392262 -0.013437814825 -464.047701256565 -0.001448864303 -464.048309985300 -0.000608728735 -464.048422835097 -0.000112849797 -464.048456979367 -0.000034144270 -464.048462600152 -0.000005620785 -464.048473904692 -0.000011304541 -464.048474254748 -0.000000350055 -464.048474308971 -0.000000054224 -464.048474342504 -0.000000033532 -464.048474355712 -0.000000013208 -464.048474358210 -0.000000002498 -464.048474358609 -0.000000000399 -464.048474358691 -0.000000000082 -464.048474358712 -0.000000000021 -464.048474358711 0.000000000001 -464.048474359 19 0.9836 4.587393545891e+02 -2.279706153741e+03 7.549513376079e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9836 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.910515406221 -463.972276590448 -0.061761184227 -464.043108201566 -0.070831611118 -464.056824005037 -0.013715803470 -464.058312389845 -0.001488384808 -464.058946867342 -0.000634477497 -464.059059575795 -0.000112708453 -464.059092470722 -0.000032894927 -464.059097798874 -0.000005328152 -464.059109638747 -0.000011839873 -464.059109968089 -0.000000329342 -464.059110005700 -0.000000037611 -464.059110027385 -0.000000021685 -464.059110034863 -0.000000007478 -464.059110036318 -0.000000001455 -464.059110036594 -0.000000000276 -464.059110036645 -0.000000000051 -464.059110036658 -0.000000000013 -464.059110036650 0.000000000008 -464.059110037 19 1.0010 4.587123430646e+02 -2.279800615762e+03 7.550065232066e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0010 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.918583866738 -463.980719952573 -0.062136085835 -464.053126436369 -0.072406483795 -464.066825623080 -0.013699186711 -464.068367641328 -0.001542018248 -464.069050511062 -0.000682869734 -464.069162732432 -0.000112221370 -464.069195059258 -0.000032326827 -464.069200671000 -0.000005611741 -464.069210283763 -0.000009612763 -464.069210583510 -0.000000299747 -464.069210616073 -0.000000032563 -464.069210633332 -0.000000017259 -464.069210639835 -0.000000006504 -464.069210641527 -0.000000001692 -464.069210641912 -0.000000000384 -464.069210642003 -0.000000000091 -464.069210642045 -0.000000000042 -464.069210642049 -0.000000000005 -464.069210642049 0.000000000000 -464.069210642 20 1.0120 4.586910951701e+02 -2.280060920537e+03 7.551407967009e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0120 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.923516599284 -463.986570614011 -0.063054014727 -464.061519786192 -0.074949172182 -464.075844304556 -0.014324518364 -464.077512992695 -0.001668688139 -464.078262099833 -0.000749107137 -464.078373911717 -0.000111811884 -464.078406858941 -0.000032947224 -464.078413321319 -0.000006462378 -464.078421658620 -0.000008337301 -464.078421962688 -0.000000304069 -464.078422000097 -0.000000037409 -464.078422020193 -0.000000020096 -464.078422029804 -0.000000009610 -464.078422033138 -0.000000003334 -464.078422034083 -0.000000000945 -464.078422034282 -0.000000000199 -464.078422034346 -0.000000000064 -464.078422034355 -0.000000000009 -464.078422034360 -0.000000000005 -464.078422034 20 1.0192 4.586778902943e+02 -2.280506539663e+03 7.553630304844e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0192 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.925636046154 -463.989896721799 -0.064260675645 -464.068386542907 -0.078489821108 -464.083652849726 -0.015266306819 -464.085503082388 -0.001850232662 -464.086332792394 -0.000829710006 -464.086444570864 -0.000111778471 -464.086479161442 -0.000034590578 -464.086487068101 -0.000007906659 -464.086494853587 -0.000007785486 -464.086495185712 -0.000000332125 -464.086495240099 -0.000000054387 -464.086495270557 -0.000000030458 -464.086495289919 -0.000000019362 -464.086495296556 -0.000000006637 -464.086495298137 -0.000000001581 -464.086495298389 -0.000000000251 -464.086495298442 -0.000000000054 -464.086495298452 -0.000000000010 -464.086495298 19 1.0240 4.586747331585e+02 -2.281156334771e+03 7.556818525005e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0240 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.925719564071 -463.991144620520 -0.065425056449 -464.073651920795 -0.082507300275 -464.090103846785 -0.016451925989 -464.092189574899 -0.002085728114 -464.093110040508 -0.000920465610 -464.093222681392 -0.000112640884 -464.093259607302 -0.000036925910 -464.093269437031 -0.000009829729 -464.093270769542 -0.000001332511 -464.093270779879 -0.000000010338 -464.093271039667 -0.000000259788 -464.093271069780 -0.000000030113 -464.093271082904 -0.000000013124 -464.093271095300 -0.000000012396 -464.093271099714 -0.000000004414 -464.093271100885 -0.000000001171 -464.093271100991 -0.000000000106 -464.093271101006 -0.000000000015 -464.093271101003 0.000000000004 -464.093271101 20 1.0273 4.586838357215e+02 -2.282039691542e+03 7.561110114900e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0273 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.924563347400 -463.990890798184 -0.066327450785 -464.077352233212 -0.086461435028 -464.095138678140 -0.017786444928 -464.097524480808 -0.002385802668 -464.098541264563 -0.001016783755 -464.098655691789 -0.000114427226 -464.098695258376 -0.000039566588 -464.098707239903 -0.000011981527 -464.098708971195 -0.000001731292 -464.098702423882 0.000006547312 -464.098702708161 -0.000000284279 -464.098702751137 -0.000000042976 -464.098702769236 -0.000000018098 -464.098702788712 -0.000000019477 -464.098702794348 -0.000000005636 -464.098702795623 -0.000000001276 -464.098702795732 -0.000000000108 -464.098702795741 -0.000000000009 -464.098702795745 -0.000000000004 -464.098702796 20 1.0295 4.587062864865e+02 -2.283169264006e+03 7.566565847245e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0295 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.922804018402 -463.989724691639 -0.066920673237 -464.079749150995 -0.090024459356 -464.098857917593 -0.019108766598 -464.101598664768 -0.002740747175 -464.102713497673 -0.001114832905 -464.102829920791 -0.000116423118 -464.102872060300 -0.000042139509 -464.102886058804 -0.000013998504 -464.102888185915 -0.000002127111 -464.102878782767 0.000009403148 -464.102879095699 -0.000000312932 -464.102879149556 -0.000000053858 -464.102879172266 -0.000000022710 -464.102879197291 -0.000000025026 -464.102879203430 -0.000000006139 -464.102879204769 -0.000000001339 -464.102879204898 -0.000000000129 -464.102879204917 -0.000000000018 -464.102879204917 -0.000000000000 -464.102879205 20 1.0309 4.587410305240e+02 -2.284519551514e+03 7.573068500068e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0309 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.921031563794 -463.988299414086 -0.067267850292 -464.081167341316 -0.092867927231 -464.101553157643 -0.020385816326 -464.104646897155 -0.003093739512 -464.105859979521 -0.001213082366 -464.105977630535 -0.000117651015 -464.106021646139 -0.000044015604 -464.106037113896 -0.000015467757 -464.106039546147 -0.000002432251 -464.106033153044 0.000006393104 -464.106033483380 -0.000000330336 -464.106033542655 -0.000000059275 -464.106033567957 -0.000000025302 -464.106033595241 -0.000000027284 -464.106033601465 -0.000000006224 -464.106033602812 -0.000000001347 -464.106033602945 -0.000000000133 -464.106033602966 -0.000000000021 -464.106033602969 -0.000000000003 -464.106033603 20 1.0317 4.587826148409e+02 -2.285975073618e+03 7.580073900876e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0317 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.919821481237 -463.987274489853 -0.067453008616 -464.082113416549 -0.094838926696 -464.103572159280 -0.021458742732 -464.106977694849 -0.003405535569 -464.108281810802 -0.001304115953 -464.108399364669 -0.000117553867 -464.108444141135 -0.000044776467 -464.108460318952 -0.000016177817 -464.108462915681 -0.000002596728 -464.108468238507 -0.000005322826 -464.108468570633 -0.000000332127 -464.108468629510 -0.000000058876 -464.108468654897 -0.000000025387 -464.108468681190 -0.000000026293 -464.108468687280 -0.000000006090 -464.108468688595 -0.000000001314 -464.108468688736 -0.000000000141 -464.108468688753 -0.000000000017 -464.108468688762 -0.000000000009 -464.108468689 20 1.0322 4.588226081912e+02 -2.287340914475e+03 7.586656304050e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0322 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.919532199575 -463.987054204452 -0.067522004877 -464.083022821777 -0.095968617325 -464.105250100807 -0.022227279030 -464.108885972362 -0.003635871555 -464.110259910291 -0.001373937928 -464.110375729600 -0.000115819309 -464.110419924295 -0.000044194695 -464.110436048488 -0.000016124193 -464.110438658131 -0.000002609643 -464.110455415849 -0.000016757718 -464.110455752034 -0.000000336185 -464.110455809377 -0.000000057342 -464.110455832789 -0.000000023413 -464.110455856797 -0.000000024008 -464.110455862695 -0.000000005898 -464.110455864017 -0.000000001322 -464.110455864161 -0.000000000144 -464.110455864188 -0.000000000027 -464.110455864187 0.000000000001 -464.110455864 20 1.0324 4.588529461056e+02 -2.288452856663e+03 7.592039879529e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0324 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.920098113748 -463.987670337898 -0.067572224150 -464.084263902788 -0.096593564890 -464.106816269183 -0.022552366395 -464.110571893887 -0.003755624704 -464.111978728996 -0.001406835109 -464.112091155858 -0.000112426862 -464.112133508859 -0.000042353001 -464.112148867025 -0.000015358166 -464.112151364222 -0.000002497197 -464.112175881210 -0.000024516988 -464.112176205118 -0.000000323908 -464.112176257794 -0.000000052675 -464.112176279953 -0.000000022159 -464.112176301388 -0.000000021436 -464.112176306961 -0.000000005572 -464.112176308202 -0.000000001241 -464.112176308353 -0.000000000151 -464.112176308382 -0.000000000029 -464.112176308378 0.000000000004 -464.112176308 20 1.0325 4.588756773727e+02 -2.289312913841e+03 7.596221318452e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0325 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.921086466997 -463.988576713796 -0.067490246798 -464.085415294365 -0.096838580569 -464.108225028034 -0.022809733670 -464.112085234235 -0.003860206201 -464.113516794566 -0.001431560331 -464.113624936433 -0.000108141867 -464.113665019029 -0.000040082596 -464.113679408384 -0.000014389355 -464.113681737288 -0.000002328904 -464.113711793516 -0.000030056228 -464.113712108885 -0.000000315370 -464.113712157693 -0.000000048808 -464.113712177296 -0.000000019603 -464.113712196485 -0.000000019189 -464.113712201492 -0.000000005007 -464.113712202633 -0.000000001141 -464.113712202775 -0.000000000142 -464.113712202794 -0.000000000018 -464.113712202796 -0.000000000003 -464.113712203 20 1.0326 4.588883600260e+02 -2.289958148912e+03 7.599390083093e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0326 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.922393912350 -463.990195146913 -0.067801234563 -464.087377952006 -0.097182805094 -464.109709764653 -0.022331812647 -464.113469074505 -0.003759309851 -464.114852545704 -0.001383471199 -464.114956857278 -0.000104311575 -464.114994232422 -0.000037375144 -464.115007198218 -0.000012965796 -464.115009281469 -0.000002083251 -464.115044791428 -0.000035509959 -464.115045097780 -0.000000306352 -464.115045141236 -0.000000043456 -464.115045159027 -0.000000017791 -464.115045175731 -0.000000016704 -464.115045180238 -0.000000004507 -464.115045181356 -0.000000001118 -464.115045181487 -0.000000000131 -464.115045181514 -0.000000000028 -464.115045181510 0.000000000005 -464.115045182 20 1.0326 4.589105669934e+02 -2.290561310538e+03 7.602302872301e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0326 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.922472820005 -463.989145579436 -0.066672759431 -464.085701241740 -0.096555662303 -464.109559487313 -0.023858245573 -464.113810408630 -0.004250921317 -464.115352711327 -0.001542302698 -464.115451237243 -0.000098525915 -464.115487085528 -0.000035848285 -464.115499774751 -0.000012689224 -464.115501790506 -0.000002015755 -464.115548158536 -0.000046368029 -464.115548454649 -0.000000296114 -464.115548493324 -0.000000038675 -464.115548508014 -0.000000014690 -464.115548522028 -0.000000014014 -464.115548525586 -0.000000003558 -464.115548526377 -0.000000000791 -464.115548526465 -0.000000000088 -464.115548526475 -0.000000000010 -464.115548526480 -0.000000000006 -464.115548526 20 1.0329 4.588869236315e+02 -2.290684799411e+03 7.603068457767e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0329 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.924349424075 -463.992295363240 -0.067945939165 -464.089583281040 -0.097287917800 -464.111685689391 -0.022102408351 -464.115429724297 -0.003744034906 -464.116774516769 -0.001344792472 -464.116872100726 -0.000097583958 -464.116905382714 -0.000033281988 -464.116916460387 -0.000011077673 -464.116918166104 -0.000001705716 -464.116965103372 -0.000046937268 -464.116965387869 -0.000000284497 -464.116965420554 -0.000000032685 -464.116965435683 -0.000000015129 -464.116965447631 -0.000000011948 -464.116965451107 -0.000000003475 -464.116965452100 -0.000000000994 -464.116965452209 -0.000000000109 -464.116965452218 -0.000000000009 -464.116965452222 -0.000000000004 -464.116965452 20 1.0329 4.589198908190e+02 -2.291006192866e+03 7.604510343252e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0329 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.925302228149 -463.992660676724 -0.067358448575 -464.089698311096 -0.097037634372 -464.112585271093 -0.022886959998 -464.116596340340 -0.004011069246 -464.118004437390 -0.001408097051 -464.118097390571 -0.000092953180 -464.118128985323 -0.000031594752 -464.118139356630 -0.000010371307 -464.118140936454 -0.000001579824 -464.118188927044 -0.000047990590 -464.118189202195 -0.000000275151 -464.118189228789 -0.000000026594 -464.118189241691 -0.000000012903 -464.118189250561 -0.000000008870 -464.118189253343 -0.000000002782 -464.118189254213 -0.000000000870 -464.118189254303 -0.000000000090 -464.118189254314 -0.000000000011 -464.118189254315 -0.000000000001 -464.118189254 20 1.0330 4.589194991325e+02 -2.291275871246e+03 7.605876306328e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0330 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.926492553717 -463.993895522796 -0.067402969079 -464.090945381897 -0.097049859101 -464.113697042943 -0.022751661046 -464.117693840300 -0.003996797357 -464.119083673162 -0.001389832862 -464.119173334693 -0.000089661532 -464.119202984460 -0.000029649766 -464.119212558720 -0.000009574261 -464.119213976606 -0.000001417886 -464.119258343884 -0.000044367278 -464.119258613013 -0.000000269129 -464.119258634906 -0.000000021893 -464.119258645659 -0.000000010753 -464.119258652216 -0.000000006557 -464.119258654373 -0.000000002157 -464.119258655172 -0.000000000799 -464.119258655274 -0.000000000102 -464.119258655283 -0.000000000009 -464.119258655288 -0.000000000006 -464.119258655 20 1.0330 4.589223043286e+02 -2.291533890490e+03 7.607164058207e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0330 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.927387341553 -463.994798273539 -0.067410931986 -464.091786341820 -0.096988068281 -464.114592471354 -0.022806129534 -464.118598464105 -0.004005992751 -464.119968763091 -0.001370298986 -464.120055779079 -0.000087015987 -464.120083990981 -0.000028211903 -464.120092716716 -0.000008725734 -464.120093982038 -0.000001265322 -464.120132833027 -0.000038850989 -464.120133096121 -0.000000263094 -464.120133113201 -0.000000017080 -464.120133122206 -0.000000009005 -464.120133126384 -0.000000004178 -464.120133127827 -0.000000001442 -464.120133128490 -0.000000000664 -464.120133128592 -0.000000000102 -464.120133128606 -0.000000000014 -464.120133128608 -0.000000000003 -464.120133129 20 1.0332 4.589396981552e+02 -2.291903703531e+03 7.608933086794e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0332 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.927888360434 -463.994869413330 -0.066981052896 -464.091918914529 -0.097049501199 -464.115189495778 -0.023270581250 -464.119408239990 -0.004218744211 -464.120825639984 -0.001417399994 -464.120911160610 -0.000085520626 -464.120939108437 -0.000027947827 -464.120947895157 -0.000008786720 -464.120949150743 -0.000001255586 -464.120984077442 -0.000034926699 -464.120984338289 -0.000000260847 -464.120984353760 -0.000000015471 -464.120984361937 -0.000000008177 -464.120984365268 -0.000000003332 -464.120984366435 -0.000000001166 -464.120984367025 -0.000000000590 -464.120984367123 -0.000000000098 -464.120984367140 -0.000000000017 -464.120984367154 -0.000000000014 -464.120984367 20 1.0333 4.589275746103e+02 -2.291995264974e+03 7.609438255186e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0333 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.929312426860 -463.996854845207 -0.067542418347 -464.093704268219 -0.096849423012 -464.116126420339 -0.022422152120 -464.120063518694 -0.003937098355 -464.121395560192 -0.001332041498 -464.121475935520 -0.000080375328 -464.121500930744 -0.000024995224 -464.121508342492 -0.000007411748 -464.121553226173 -0.000044883682 -464.121553539526 -0.000000313352 -464.121553572031 -0.000000032505 -464.121553595530 -0.000000023499 -464.121553600175 -0.000000004646 -464.121553601679 -0.000000001503 -464.121553602036 -0.000000000357 -464.121553602150 -0.000000000114 -464.121553602186 -0.000000000037 -464.121553602193 -0.000000000007 -464.121553602189 0.000000000004 -464.121553602 20 1.0331 4.589309803359e+02 -2.292093479566e+03 7.609967410860e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0331 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 0.000 118.246 -1.252 121.520 2.619 4.856 96.117 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 C C H H C H H H C C H H H C C C H C H C H H H H O 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 1 13 1 13 1 1 1 1 17 0.01364 0.02160 -0.00043 -0.00062 -0.03112 0.02521 0.00464 0.00068 0.19423 -0.04237 0.02400 0.01402 -0.01399 0.07100 -0.09946 -0.11941 0.00827 0.02718 0.00917 -0.00656 -0.01278 -0.00307 -0.00092 -0.00203 -0.05604 7.66646 12.14149 -0.96618 -1.38484 -17.49454 56.33926 10.36496 1.50931 109.17685 -23.81701 53.63943 31.33794 -31.26967 39.90614 -55.90780 -67.12215 18.49350 15.27908 20.49978 -3.68981 -28.55541 -6.86418 -2.06364 -4.54208 16.98651 2.73558 4.33239 -0.34476 -0.49415 -6.24249 20.10325 3.69847 0.53856 38.95701 -8.49850 19.13988 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